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 2wet_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRSVVIVGG GTAGWMTASY LKAAFDDRID VTLVESGNVR RIGVGEATFS DATA SEQUENCE TVRHFFDYLG LDEREWLPRC AGGYKLGIRF ENWSEPGEYF YHPFERLRVV DATA SEQUENCE DGFNMAEWWL AVGXXXTSFS EACYLTHRLC EAKRAPRMLD GSLFASXXXX DATA SEQUENCE XXXXXXXXEQ RAQFPYAYHF DADEVARYLS EYAIARGVRH VVDDVQHVGQ DATA SEQUENCE DERGWISGVH TKQHGEISGD LFVDCTGFRG LLINQTLGGR FQSFSDVLPN DATA SEQUENCE NRAVALRVPR ENDEDMRPYT TATAMSAGWM WTIPLFKRDG NGYVYSDEFI DATA SEQUENCE SPEEAERELR STVAPGRDDL EANHIQMRIG RNERTWINNC VAVGLSAAFV DATA SEQUENCE EPLESTGIFF IQHAIEQLVK HFPGERWDPV LISAYNERMA HMVDGVKEFL DATA SEQUENCE VLHYKGAQRE DTPYWKAAKT RAMPDGLARK LELSASHLLD EQTIYPYYHG DATA SEQUENCE FETYSWITMN LGLGIVPERP RPALLHMDPA PALAEFERLR REGDELIAAL DATA SEQUENCE PSCYEYLASI Q 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 I N 1.039 121.578 120.570 -0.052 0.000 2.713 2 I HA 0.519 4.693 4.170 0.005 0.000 0.300 2 I C 0.213 176.350 176.117 0.033 0.000 1.009 2 I CA -0.498 60.798 61.300 -0.007 0.000 1.305 2 I CB 1.573 39.532 38.000 -0.069 0.000 1.430 2 I HN 0.984 nan 8.210 nan 0.000 0.546 3 R N 2.003 122.531 120.500 0.046 0.000 2.164 3 R HA 0.214 4.557 4.340 0.005 0.000 0.198 3 R C 0.050 176.379 176.300 0.049 0.000 1.028 3 R CA 0.755 56.876 56.100 0.036 0.000 1.083 3 R CB 0.435 30.750 30.300 0.026 0.000 1.026 3 R HN 0.920 nan 8.270 nan 0.000 0.514 4 S N -0.150 115.575 115.700 0.042 0.000 2.536 4 S HA 0.552 5.025 4.470 0.005 0.000 0.287 4 S C -0.708 173.870 174.600 -0.036 0.000 1.101 4 S CA -0.836 57.369 58.200 0.008 0.000 0.950 4 S CB 2.596 65.782 63.200 -0.024 0.000 1.056 4 S HN -0.102 nan 8.310 nan 0.000 0.481 5 V N 2.466 122.358 119.914 -0.037 0.000 2.495 5 V HA 0.575 4.698 4.120 0.005 0.000 0.298 5 V C -0.616 175.373 176.094 -0.174 0.000 1.031 5 V CA -0.699 61.542 62.300 -0.098 0.000 0.871 5 V CB 1.727 33.571 31.823 0.035 0.000 0.988 5 V HN 0.847 nan 8.190 nan 0.000 0.432 6 V N 6.284 126.000 119.914 -0.329 0.000 2.357 6 V HA 0.490 4.613 4.120 0.005 0.000 0.284 6 V C -0.158 175.871 176.094 -0.109 0.000 1.018 6 V CA -0.336 61.827 62.300 -0.229 0.000 0.841 6 V CB 1.486 33.134 31.823 -0.291 0.000 0.991 6 V HN 0.671 nan 8.190 nan 0.000 0.437 7 I N 5.168 125.686 120.570 -0.087 0.000 2.353 7 I HA 0.442 4.616 4.170 0.005 0.000 0.293 7 I C -0.411 175.654 176.117 -0.087 0.000 0.992 7 I CA -0.711 60.532 61.300 -0.094 0.000 1.268 7 I CB 1.844 39.745 38.000 -0.164 0.000 1.387 7 I HN 0.258 nan 8.210 nan 0.000 0.478 8 V N 5.272 125.151 119.914 -0.058 0.000 2.334 8 V HA 0.849 4.973 4.120 0.005 0.000 0.281 8 V C 0.322 176.358 176.094 -0.097 0.000 1.016 8 V CA -0.445 61.822 62.300 -0.056 0.000 0.832 8 V CB 0.732 32.551 31.823 -0.006 0.000 0.999 8 V HN 1.079 nan 8.190 nan 0.000 0.439 9 G N 3.292 112.016 108.800 -0.128 0.000 2.841 9 G HA2 0.335 4.299 3.960 0.005 0.000 0.684 9 G HA3 0.335 4.299 3.960 0.005 0.000 0.684 9 G C -0.028 174.722 174.900 -0.249 0.000 1.273 9 G CA -0.391 44.627 45.100 -0.138 0.000 0.811 9 G HN 1.199 nan 8.290 nan 0.000 0.631 10 G N 0.316 109.014 108.800 -0.169 0.000 4.331 10 G HA2 0.693 4.656 3.960 0.005 0.000 0.299 10 G HA3 0.693 4.656 3.960 0.005 0.000 0.299 10 G C 0.817 175.754 174.900 0.061 0.000 1.158 10 G CA 1.002 45.976 45.100 -0.210 0.000 0.916 10 G HN 1.318 nan 8.290 nan 0.000 0.553 11 G N -0.170 108.627 108.800 -0.006 0.000 2.494 11 G HA2 0.334 4.297 3.960 0.005 0.000 0.270 11 G HA3 0.334 4.297 3.960 0.005 0.000 0.270 11 G C 1.180 176.141 174.900 0.102 0.000 1.423 11 G CA 0.482 45.616 45.100 0.057 0.000 1.055 11 G HN 0.061 nan 8.290 nan 0.000 0.536 12 T N 0.680 115.279 114.554 0.075 0.000 2.759 12 T HA -0.108 4.245 4.350 0.005 0.000 0.269 12 T C 2.701 177.408 174.700 0.010 0.000 1.042 12 T CA 1.859 63.999 62.100 0.066 0.000 1.140 12 T CB -0.377 68.524 68.868 0.055 0.000 0.864 12 T HN 0.586 nan 8.240 nan 0.000 0.455 13 A N 1.587 124.389 122.820 -0.031 0.000 1.845 13 A HA 0.152 4.475 4.320 0.005 0.000 0.215 13 A C 2.683 180.218 177.584 -0.083 0.000 1.195 13 A CA 1.825 53.825 52.037 -0.061 0.000 0.616 13 A CB -1.507 17.454 19.000 -0.065 0.000 0.832 13 A HN 0.488 nan 8.150 nan 0.000 0.443 14 G N -1.443 107.269 108.800 -0.147 0.000 2.529 14 G HA2 -0.307 3.656 3.960 0.005 0.000 0.219 14 G HA3 -0.307 3.656 3.960 0.005 0.000 0.219 14 G C 1.459 176.184 174.900 -0.292 0.000 1.177 14 G CA 1.101 46.023 45.100 -0.296 0.000 0.773 14 G HN 0.683 nan 8.290 nan 0.000 0.573 15 W N 0.087 121.378 121.300 -0.016 0.000 2.476 15 W HA 0.250 4.913 4.660 0.006 0.000 0.281 15 W C 2.935 179.466 176.519 0.020 0.000 1.230 15 W CA 0.048 57.387 57.345 -0.010 0.000 1.287 15 W CB -0.075 29.368 29.460 -0.028 0.000 1.108 15 W HN 0.106 nan 8.180 nan 0.000 0.567 16 M N -0.341 119.363 119.600 0.172 0.000 2.117 16 M HA -0.196 4.287 4.480 0.005 0.000 0.262 16 M C 1.919 178.351 176.300 0.220 0.000 1.065 16 M CA 1.924 57.306 55.300 0.137 0.000 1.114 16 M CB -0.849 31.624 32.600 -0.211 0.000 1.361 16 M HN -0.135 nan 8.290 nan 0.000 0.408 17 T N 0.551 115.163 114.554 0.096 0.000 2.737 17 T HA -0.064 4.289 4.350 0.005 0.000 0.265 17 T C 1.896 176.674 174.700 0.130 0.000 1.038 17 T CA 1.476 63.626 62.100 0.083 0.000 1.144 17 T CB -0.359 68.503 68.868 -0.010 0.000 0.866 17 T HN 0.484 nan 8.240 nan 0.000 0.434 18 A N 1.551 124.438 122.820 0.112 0.000 1.877 18 A HA -0.094 4.230 4.320 0.005 0.000 0.216 18 A C 2.629 180.342 177.584 0.215 0.000 1.186 18 A CA 1.981 54.101 52.037 0.139 0.000 0.620 18 A CB -1.013 18.074 19.000 0.146 0.000 0.822 18 A HN 0.428 nan 8.150 nan 0.000 0.443 19 S N -1.674 114.198 115.700 0.286 0.000 2.359 19 S HA -0.215 4.258 4.470 0.005 0.000 0.223 19 S C 1.883 176.590 174.600 0.179 0.000 1.039 19 S CA 1.757 60.124 58.200 0.278 0.000 1.042 19 S CB -0.610 62.678 63.200 0.147 0.000 0.915 19 S HN 0.653 nan 8.310 nan 0.000 0.439 20 Y N 1.855 122.193 120.300 0.063 0.000 2.200 20 Y HA -0.035 4.519 4.550 0.005 0.000 0.290 20 Y C 1.998 177.869 175.900 -0.049 0.000 1.137 20 Y CA 1.158 59.260 58.100 0.002 0.000 1.163 20 Y CB -0.272 38.216 38.460 0.047 0.000 0.988 20 Y HN 0.138 nan 8.280 nan 0.000 0.518 21 L N -0.313 120.973 121.223 0.105 0.000 2.046 21 L HA -0.250 4.094 4.340 0.005 0.000 0.208 21 L C 2.443 179.254 176.870 -0.098 0.000 1.077 21 L CA 1.257 56.064 54.840 -0.055 0.000 0.747 21 L CB -0.487 41.606 42.059 0.057 0.000 0.896 21 L HN 0.074 nan 8.230 nan 0.000 0.432 22 K N 0.109 120.504 120.400 -0.008 0.000 2.057 22 K HA -0.042 4.281 4.320 0.005 0.000 0.206 22 K C 2.195 178.742 176.600 -0.088 0.000 1.050 22 K CA 1.371 57.647 56.287 -0.017 0.000 0.935 22 K CB -0.461 32.048 32.500 0.014 0.000 0.715 22 K HN 0.251 nan 8.250 nan 0.000 0.439 23 A N 1.340 124.094 122.820 -0.111 0.000 1.908 23 A HA -0.131 4.192 4.320 0.005 0.000 0.218 23 A C 2.379 179.755 177.584 -0.347 0.000 1.181 23 A CA 2.234 54.129 52.037 -0.238 0.000 0.627 23 A CB -0.567 18.248 19.000 -0.310 0.000 0.818 23 A HN 0.303 nan 8.150 nan 0.000 0.445 24 A N -1.628 120.979 122.820 -0.356 0.000 1.872 24 A HA 0.182 4.505 4.320 0.005 0.000 0.214 24 A C 1.625 179.004 177.584 -0.341 0.000 1.187 24 A CA 1.588 53.351 52.037 -0.456 0.000 0.614 24 A CB -0.407 18.049 19.000 -0.907 0.000 0.826 24 A HN 0.485 nan 8.150 nan 0.000 0.442 25 F N -1.585 118.288 119.950 -0.127 0.000 2.728 25 F HA 0.228 4.758 4.527 0.005 0.000 0.314 25 F C 1.002 176.737 175.800 -0.108 0.000 1.094 25 F CA -0.659 57.258 58.000 -0.138 0.000 1.217 25 F CB -0.296 38.584 39.000 -0.200 0.000 1.056 25 F HN 0.306 nan 8.300 nan 0.000 0.577 26 D N 1.537 121.962 120.400 0.042 0.000 3.899 26 D HA -0.332 4.311 4.640 0.005 0.000 0.146 26 D C 1.019 177.328 176.300 0.015 0.000 0.820 26 D CA 2.386 56.382 54.000 -0.007 0.000 1.056 26 D CB -0.842 39.936 40.800 -0.036 0.000 0.474 26 D HN 0.306 nan 8.370 nan 0.000 0.457 27 D N -0.080 120.320 120.400 -0.000 0.000 2.336 27 D HA -0.022 4.621 4.640 0.005 0.000 0.229 27 D C 1.111 177.410 176.300 -0.001 0.000 1.061 27 D CA 0.297 54.295 54.000 -0.003 0.000 0.875 27 D CB -0.364 40.427 40.800 -0.015 0.000 0.904 27 D HN 0.359 nan 8.370 nan 0.000 0.525 28 R N -0.044 120.460 120.500 0.006 0.000 2.426 28 R HA 0.314 4.657 4.340 0.005 0.000 0.263 28 R C -0.228 176.043 176.300 -0.048 0.000 0.961 28 R CA -0.289 55.791 56.100 -0.034 0.000 1.086 28 R CB 0.162 30.420 30.300 -0.070 0.000 1.186 28 R HN 0.191 nan 8.270 nan 0.000 0.537 29 I N 0.453 121.033 120.570 0.017 0.000 2.692 29 I HA 0.192 4.365 4.170 0.005 0.000 0.293 29 I C -1.685 174.461 176.117 0.048 0.000 1.200 29 I CA -0.834 60.492 61.300 0.044 0.000 1.036 29 I CB 2.465 40.543 38.000 0.129 0.000 1.258 29 I HN -0.142 nan 8.210 nan 0.000 0.421 30 D N 6.443 126.869 120.400 0.042 0.000 2.233 30 D HA 0.586 5.229 4.640 0.005 0.000 0.240 30 D C -0.899 175.421 176.300 0.033 0.000 1.074 30 D CA 0.035 54.053 54.000 0.031 0.000 0.838 30 D CB 2.189 42.999 40.800 0.017 0.000 1.124 30 D HN 0.172 nan 8.370 nan 0.000 0.475 31 V N 1.944 121.876 119.914 0.031 0.000 2.638 31 V HA 0.505 4.629 4.120 0.005 0.000 0.306 31 V C 0.016 176.120 176.094 0.017 0.000 1.052 31 V CA -0.586 61.729 62.300 0.024 0.000 0.885 31 V CB 2.306 34.157 31.823 0.047 0.000 0.999 31 V HN 0.494 nan 8.190 nan 0.000 0.424 32 T N 5.553 120.100 114.554 -0.012 0.000 2.848 32 T HA 0.643 4.997 4.350 0.005 0.000 0.285 32 T C -0.891 173.782 174.700 -0.044 0.000 0.995 32 T CA -0.318 61.777 62.100 -0.008 0.000 0.970 32 T CB 1.615 70.471 68.868 -0.020 0.000 0.976 32 T HN 0.572 nan 8.240 nan 0.000 0.441 33 L N 3.962 125.162 121.223 -0.039 0.000 2.356 33 L HA 0.797 5.140 4.340 0.005 0.000 0.277 33 L C -1.312 175.527 176.870 -0.052 0.000 0.996 33 L CA -0.750 54.006 54.840 -0.141 0.000 0.822 33 L CB 1.081 42.876 42.059 -0.440 0.000 1.256 33 L HN 0.413 nan 8.230 nan 0.000 0.413 34 V N 4.438 124.300 119.914 -0.085 0.000 2.459 34 V HA 0.565 4.688 4.120 0.005 0.000 0.295 34 V C -0.539 175.516 176.094 -0.066 0.000 1.029 34 V CA -0.461 61.796 62.300 -0.072 0.000 0.874 34 V CB 1.559 33.349 31.823 -0.055 0.000 0.985 34 V HN 0.873 nan 8.190 nan 0.000 0.438 35 E N 2.320 122.497 120.200 -0.037 0.000 2.343 35 E HA 0.537 4.891 4.350 0.005 0.000 0.278 35 E C -0.956 175.649 176.600 0.009 0.000 0.910 35 E CA -0.677 55.723 56.400 -0.001 0.000 0.757 35 E CB 1.946 31.689 29.700 0.072 0.000 1.218 35 E HN 0.437 nan 8.360 nan 0.000 0.435 36 S N 1.216 116.924 115.700 0.013 0.000 2.549 36 S HA 0.247 4.721 4.470 0.005 0.000 0.283 36 S C 1.052 175.675 174.600 0.039 0.000 1.320 36 S CA 0.318 58.529 58.200 0.018 0.000 1.058 36 S CB 0.531 63.738 63.200 0.012 0.000 0.882 36 S HN 0.698 nan 8.310 nan 0.000 0.498 37 G N 3.084 111.905 108.800 0.035 0.000 2.813 37 G HA2 -0.032 3.931 3.960 0.005 0.000 0.209 37 G HA3 -0.032 3.931 3.960 0.005 0.000 0.209 37 G C 0.818 175.743 174.900 0.043 0.000 1.150 37 G CA 0.469 45.596 45.100 0.045 0.000 0.785 37 G HN 0.861 nan 8.290 nan 0.000 0.535 38 N N -1.368 117.352 118.700 0.034 0.000 2.193 38 N HA 0.132 4.875 4.740 0.005 0.000 0.210 38 N C -0.088 175.439 175.510 0.028 0.000 1.215 38 N CA -0.145 52.923 53.050 0.030 0.000 0.901 38 N CB 0.783 39.285 38.487 0.024 0.000 1.060 38 N HN -0.014 nan 8.380 nan 0.000 0.508 39 V N 2.622 122.551 119.914 0.025 0.000 2.348 39 V HA 0.304 4.427 4.120 0.005 0.000 0.270 39 V C 0.205 176.317 176.094 0.029 0.000 1.037 39 V CA -0.770 61.543 62.300 0.022 0.000 0.872 39 V CB 0.563 32.392 31.823 0.010 0.000 1.002 39 V HN 0.223 nan 8.190 nan 0.000 0.464 40 R N 3.864 124.385 120.500 0.035 0.000 2.694 40 R HA 0.306 4.649 4.340 0.005 0.000 0.268 40 R C 0.506 176.825 176.300 0.032 0.000 1.061 40 R CA -0.219 55.906 56.100 0.043 0.000 1.133 40 R CB 0.495 30.824 30.300 0.048 0.000 1.020 40 R HN 0.627 nan 8.270 nan 0.000 0.475 41 R N 0.902 121.427 120.500 0.041 0.000 2.784 41 R HA -0.045 4.299 4.340 0.005 0.000 0.266 41 R C 1.702 178.010 176.300 0.014 0.000 1.044 41 R CA -0.371 55.743 56.100 0.024 0.000 1.151 41 R CB 0.143 30.475 30.300 0.054 0.000 1.037 41 R HN 0.471 nan 8.270 nan 0.000 0.478 42 I N 1.288 121.841 120.570 -0.027 0.000 2.236 42 I HA -0.253 3.921 4.170 0.005 0.000 0.249 42 I C 1.544 177.684 176.117 0.038 0.000 1.102 42 I CA 2.723 64.007 61.300 -0.027 0.000 1.365 42 I CB -0.359 37.561 38.000 -0.134 0.000 1.051 42 I HN 1.046 nan 8.210 nan 0.000 0.420 43 G N -0.871 107.962 108.800 0.055 0.000 2.195 43 G HA2 -0.210 3.753 3.960 0.005 0.000 0.246 43 G HA3 -0.210 3.753 3.960 0.005 0.000 0.246 43 G C 0.485 175.457 174.900 0.119 0.000 0.984 43 G CA 0.515 45.670 45.100 0.091 0.000 0.633 43 G HN 0.973 nan 8.290 nan 0.000 0.525 44 V N -3.665 116.309 119.914 0.100 0.000 3.182 44 V HA 1.020 5.143 4.120 0.005 0.000 0.311 44 V C 0.884 177.013 176.094 0.059 0.000 1.221 44 V CA -0.382 61.982 62.300 0.105 0.000 1.060 44 V CB 1.377 33.278 31.823 0.130 0.000 1.164 44 V HN 2.190 nan 8.190 nan 0.000 0.466 45 G N 0.456 109.255 108.800 -0.001 0.000 2.943 45 G HA2 -0.065 3.898 3.960 0.005 0.000 0.250 45 G HA3 -0.065 3.898 3.960 0.005 0.000 0.250 45 G C -0.370 174.593 174.900 0.104 0.000 0.996 45 G CA 0.194 45.313 45.100 0.031 0.000 1.248 45 G HN 0.985 nan 8.290 nan 0.000 0.589 46 E N -0.656 119.527 120.200 -0.028 0.000 2.641 46 E HA 0.459 4.813 4.350 0.005 0.000 0.224 46 E C 0.990 177.465 176.600 -0.207 0.000 0.951 46 E CA 0.455 56.821 56.400 -0.055 0.000 1.102 46 E CB 1.217 30.956 29.700 0.065 0.000 1.091 46 E HN 0.957 nan 8.360 nan 0.000 0.507 47 A N 1.270 124.013 122.820 -0.128 0.000 2.380 47 A HA 0.698 5.022 4.320 0.005 0.000 0.315 47 A C -0.014 177.564 177.584 -0.009 0.000 1.101 47 A CA -0.504 51.549 52.037 0.026 0.000 0.771 47 A CB 1.257 20.365 19.000 0.179 0.000 1.287 47 A HN 0.052 nan 8.150 nan 0.000 0.436 48 T N -1.632 112.965 114.554 0.071 0.000 2.864 48 T HA 0.735 5.088 4.350 0.005 0.000 0.289 48 T C -0.611 174.253 174.700 0.275 0.000 1.082 48 T CA -0.509 61.691 62.100 0.167 0.000 1.009 48 T CB 1.110 70.106 68.868 0.215 0.000 1.234 48 T HN 0.815 nan 8.240 nan 0.000 0.526 49 F N 0.745 120.737 119.950 0.070 0.000 2.457 49 F HA 0.533 5.063 4.527 0.005 0.000 0.330 49 F C 1.738 177.368 175.800 -0.285 0.000 1.069 49 F CA -0.777 57.185 58.000 -0.062 0.000 1.009 49 F CB 1.723 40.626 39.000 -0.162 0.000 1.276 49 F HN 0.736 nan 8.300 nan 0.000 0.492 50 S N -0.791 113.781 115.700 -1.881 0.000 2.469 50 S HA -0.179 4.294 4.470 0.005 0.000 0.238 50 S C 1.693 175.858 174.600 -0.725 0.000 0.998 50 S CA 1.264 58.601 58.200 -1.438 0.000 0.957 50 S CB -1.407 60.873 63.200 -1.533 0.000 0.764 50 S HN 0.846 nan 8.310 nan 0.000 0.514 51 T N -0.752 113.522 114.554 -0.465 0.000 3.035 51 T HA 0.100 4.453 4.350 0.005 0.000 0.268 51 T C 1.584 176.361 174.700 0.128 0.000 1.109 51 T CA 0.656 62.788 62.100 0.054 0.000 1.119 51 T CB -0.681 68.448 68.868 0.436 0.000 0.900 51 T HN 0.204 nan 8.240 nan 0.000 0.503 52 V N 3.209 123.201 119.914 0.130 0.000 2.568 52 V HA -0.227 3.896 4.120 0.005 0.000 0.253 52 V C 2.920 179.251 176.094 0.395 0.000 1.072 52 V CA 2.138 64.613 62.300 0.291 0.000 1.084 52 V CB -0.713 31.341 31.823 0.386 0.000 0.676 52 V HN 0.708 nan 8.190 nan 0.000 0.469 53 R N -1.013 119.652 120.500 0.275 0.000 2.139 53 R HA -0.234 4.110 4.340 0.005 0.000 0.243 53 R C 2.036 178.447 176.300 0.185 0.000 1.145 53 R CA 2.162 58.422 56.100 0.268 0.000 0.976 53 R CB -1.015 29.284 30.300 -0.002 0.000 0.866 53 R HN 0.568 nan 8.270 nan 0.000 0.449 54 H N -0.125 119.086 119.070 0.236 0.000 2.389 54 H HA -0.092 4.467 4.556 0.006 0.000 0.299 54 H C 1.822 177.281 175.328 0.217 0.000 1.081 54 H CA 1.434 57.603 56.048 0.201 0.000 1.345 54 H CB -0.427 29.435 29.762 0.167 0.000 1.393 54 H HN 0.279 nan 8.280 nan 0.000 0.520 55 F N 1.042 121.090 119.950 0.165 0.000 2.075 55 F HA -0.206 4.324 4.527 0.005 0.000 0.297 55 F C 2.010 177.726 175.800 -0.139 0.000 1.113 55 F CA 1.216 59.208 58.000 -0.013 0.000 1.218 55 F CB -0.605 38.243 39.000 -0.254 0.000 0.984 55 F HN -0.097 nan 8.300 nan 0.000 0.472 56 F N 1.017 120.956 119.950 -0.020 0.000 2.186 56 F HA -0.157 4.373 4.527 0.006 0.000 0.299 56 F C 2.317 178.055 175.800 -0.104 0.000 1.090 56 F CA 1.519 59.382 58.000 -0.229 0.000 1.307 56 F CB -0.968 37.843 39.000 -0.316 0.000 1.019 56 F HN -0.025 nan 8.300 nan 0.000 0.489 57 D N -0.915 119.604 120.400 0.200 0.000 2.123 57 D HA -0.248 4.395 4.640 0.005 0.000 0.196 57 D C 2.037 178.378 176.300 0.069 0.000 0.992 57 D CA 1.319 55.413 54.000 0.156 0.000 0.833 57 D CB -0.793 40.131 40.800 0.206 0.000 0.954 57 D HN 0.288 nan 8.370 nan 0.000 0.455 58 Y N 0.685 120.931 120.300 -0.090 0.000 2.224 58 Y HA -0.161 4.393 4.550 0.006 0.000 0.289 58 Y C 1.971 177.688 175.900 -0.305 0.000 1.146 58 Y CA 0.931 58.909 58.100 -0.202 0.000 1.182 58 Y CB -0.129 38.185 38.460 -0.242 0.000 0.983 58 Y HN -0.103 nan 8.280 nan 0.000 0.524 59 L N -0.125 120.918 121.223 -0.300 0.000 2.465 59 L HA 0.115 4.458 4.340 0.005 0.000 0.224 59 L C 1.796 178.611 176.870 -0.091 0.000 1.145 59 L CA 1.473 56.111 54.840 -0.336 0.000 0.834 59 L CB -1.037 40.591 42.059 -0.719 0.000 0.944 59 L HN 0.425 nan 8.230 nan 0.000 0.451 60 G N -0.389 108.370 108.800 -0.069 0.000 2.149 60 G HA2 -0.249 3.715 3.960 0.005 0.000 0.235 60 G HA3 -0.249 3.715 3.960 0.005 0.000 0.235 60 G C 0.033 174.993 174.900 0.100 0.000 1.018 60 G CA 0.072 45.179 45.100 0.012 0.000 0.728 60 G HN 0.248 nan 8.290 nan 0.000 0.508 61 L N 0.625 121.933 121.223 0.141 0.000 2.319 61 L HA 0.476 4.819 4.340 0.005 0.000 0.281 61 L C 0.179 177.239 176.870 0.317 0.000 1.005 61 L CA -1.005 53.988 54.840 0.255 0.000 0.828 61 L CB 1.538 43.797 42.059 0.334 0.000 1.227 61 L HN 0.174 nan 8.230 nan 0.000 0.415 62 D N 1.344 121.891 120.400 0.245 0.000 2.372 62 D HA -0.024 4.620 4.640 0.005 0.000 0.243 62 D C 1.292 177.698 176.300 0.178 0.000 1.121 62 D CA -0.051 54.072 54.000 0.205 0.000 0.898 62 D CB 1.146 42.017 40.800 0.118 0.000 1.202 62 D HN 0.691 nan 8.370 nan 0.000 0.428 63 E N 2.565 122.806 120.200 0.068 0.000 2.153 63 E HA -0.262 4.091 4.350 0.005 0.000 0.194 63 E C 1.495 177.807 176.600 -0.480 0.000 0.988 63 E CA 0.848 56.998 56.400 -0.417 0.000 0.811 63 E CB 0.007 29.646 29.700 -0.102 0.000 0.746 63 E HN 0.405 nan 8.360 nan 0.000 0.466 64 R N 0.386 120.787 120.500 -0.164 0.000 2.152 64 R HA -0.150 4.193 4.340 0.005 0.000 0.232 64 R C 2.205 178.386 176.300 -0.198 0.000 1.117 64 R CA 1.640 57.646 56.100 -0.157 0.000 0.981 64 R CB -0.123 30.148 30.300 -0.049 0.000 0.870 64 R HN 0.346 nan 8.270 nan 0.000 0.451 65 E N 0.520 120.640 120.200 -0.134 0.000 2.075 65 E HA -0.127 4.226 4.350 0.005 0.000 0.190 65 E C 1.808 178.327 176.600 -0.135 0.000 0.969 65 E CA 0.977 57.343 56.400 -0.057 0.000 0.815 65 E CB -0.284 29.470 29.700 0.090 0.000 0.776 65 E HN 0.492 nan 8.360 nan 0.000 0.457 66 W N 0.267 121.398 121.300 -0.281 0.000 2.576 66 W HA 0.115 4.779 4.660 0.006 0.000 0.275 66 W C 1.284 177.420 176.519 -0.637 0.000 1.241 66 W CA -0.114 56.895 57.345 -0.561 0.000 1.328 66 W CB -0.552 28.625 29.460 -0.471 0.000 1.092 66 W HN 0.154 nan 8.180 nan 0.000 0.586 67 L N 2.977 123.410 121.223 -1.318 0.000 2.005 67 L HA -0.007 4.336 4.340 0.005 0.000 0.207 67 L C -0.589 175.899 176.870 -0.636 0.000 1.072 67 L CA 2.089 56.176 54.840 -1.255 0.000 0.744 67 L CB -1.928 39.301 42.059 -1.384 0.000 0.895 67 L HN -0.287 nan 8.230 nan 0.000 0.433 68 P HA -0.150 nan 4.420 nan 0.000 0.220 68 P C 1.376 178.476 177.300 -0.333 0.000 1.148 68 P CA 1.176 63.998 63.100 -0.463 0.000 0.803 68 P CB 0.008 31.453 31.700 -0.424 0.000 0.782 69 R N -0.805 119.488 120.500 -0.345 0.000 2.200 69 R HA 0.045 4.388 4.340 0.005 0.000 0.208 69 R C 0.931 177.077 176.300 -0.256 0.000 1.033 69 R CA 1.027 56.952 56.100 -0.293 0.000 1.000 69 R CB -0.943 29.117 30.300 -0.399 0.000 0.906 69 R HN 0.120 nan 8.270 nan 0.000 0.462 70 C N 0.127 119.280 119.300 -0.245 0.000 2.688 70 C HA 0.549 5.012 4.460 0.005 0.000 0.297 70 C C 0.821 175.826 174.990 0.026 0.000 1.308 70 C CA -0.155 58.821 59.018 -0.069 0.000 1.726 70 C CB -0.853 26.898 27.740 0.017 0.000 1.982 70 C HN 0.578 nan 8.230 nan 0.000 0.604 71 A N 0.341 123.132 122.820 -0.048 0.000 2.832 71 A HA -0.045 4.278 4.320 0.005 0.000 0.280 71 A C 0.835 178.480 177.584 0.103 0.000 1.464 71 A CA 0.871 52.928 52.037 0.033 0.000 0.804 71 A CB -1.781 17.288 19.000 0.114 0.000 1.020 71 A HN 0.815 nan 8.150 nan 0.000 0.563 72 G N -1.950 106.853 108.800 0.005 0.000 2.543 72 G HA2 0.779 4.742 3.960 0.005 0.000 0.290 72 G HA3 0.779 4.742 3.960 0.005 0.000 0.290 72 G C 0.434 175.340 174.900 0.010 0.000 1.310 72 G CA -0.034 45.114 45.100 0.080 0.000 1.025 72 G HN 1.651 nan 8.290 nan 0.000 0.502 73 G N -2.392 106.437 108.800 0.048 0.000 2.975 73 G HA2 0.550 4.513 3.960 0.005 0.000 0.291 73 G HA3 0.550 4.513 3.960 0.005 0.000 0.291 73 G C -1.890 172.915 174.900 -0.159 0.000 1.334 73 G CA -0.851 44.240 45.100 -0.015 0.000 0.843 73 G HN 0.442 nan 8.290 nan 0.000 0.548 74 Y N 0.019 120.377 120.300 0.097 0.000 2.361 74 Y HA 0.565 5.118 4.550 0.005 0.000 0.332 74 Y C 0.593 176.363 175.900 -0.216 0.000 1.101 74 Y CA -0.392 57.666 58.100 -0.071 0.000 1.137 74 Y CB 2.109 40.472 38.460 -0.162 0.000 1.207 74 Y HN 0.303 nan 8.280 nan 0.000 0.463 75 K N 4.221 124.554 120.400 -0.110 0.000 2.521 75 K HA 0.360 4.683 4.320 0.005 0.000 0.248 75 K C -0.410 176.327 176.600 0.229 0.000 0.978 75 K CA -0.186 56.038 56.287 -0.106 0.000 0.947 75 K CB 0.359 32.690 32.500 -0.282 0.000 1.165 75 K HN 0.856 nan 8.250 nan 0.000 0.445 76 L N 2.310 123.649 121.223 0.194 0.000 2.509 76 L HA 0.270 4.613 4.340 0.005 0.000 0.222 76 L C 0.994 177.904 176.870 0.067 0.000 1.123 76 L CA 0.365 55.324 54.840 0.198 0.000 0.856 76 L CB 0.267 42.353 42.059 0.045 0.000 0.985 76 L HN 0.890 nan 8.230 nan 0.000 0.456 77 G N -0.189 108.572 108.800 -0.065 0.000 2.333 77 G HA2 0.307 4.270 3.960 0.005 0.000 0.288 77 G HA3 0.307 4.270 3.960 0.005 0.000 0.288 77 G C -1.733 173.090 174.900 -0.127 0.000 1.286 77 G CA -0.772 44.103 45.100 -0.375 0.000 0.865 77 G HN -0.113 nan 8.290 nan 0.000 0.506 78 I N 0.450 120.922 120.570 -0.162 0.000 2.465 78 I HA 0.518 4.691 4.170 0.005 0.000 0.291 78 I C 0.234 176.191 176.117 -0.267 0.000 1.014 78 I CA -0.774 60.413 61.300 -0.188 0.000 1.093 78 I CB 2.249 40.007 38.000 -0.403 0.000 1.267 78 I HN 0.472 nan 8.210 nan 0.000 0.431 79 R N 5.754 126.038 120.500 -0.360 0.000 2.207 79 R HA 0.448 4.791 4.340 0.005 0.000 0.334 79 R C -1.633 174.290 176.300 -0.628 0.000 1.013 79 R CA -0.387 55.331 56.100 -0.636 0.000 0.858 79 R CB 0.578 30.449 30.300 -0.715 0.000 1.094 79 R HN 0.388 nan 8.270 nan 0.000 0.457 80 F N 3.244 122.809 119.950 -0.641 0.000 2.371 80 F HA 0.286 4.816 4.527 0.005 0.000 0.363 80 F C 0.308 176.000 175.800 -0.181 0.000 1.122 80 F CA -0.289 57.400 58.000 -0.519 0.000 1.129 80 F CB 1.432 39.719 39.000 -1.189 0.000 1.173 80 F HN 0.388 nan 8.300 nan 0.000 0.489 81 E N 2.686 123.062 120.200 0.293 0.000 2.183 81 E HA 0.290 4.643 4.350 0.005 0.000 0.271 81 E C -0.254 176.479 176.600 0.222 0.000 0.919 81 E CA -0.622 55.911 56.400 0.222 0.000 0.781 81 E CB 1.068 30.807 29.700 0.065 0.000 1.140 81 E HN 0.550 nan 8.360 nan 0.000 0.402 82 N N 1.374 120.166 118.700 0.153 0.000 2.800 82 N HA -0.189 4.554 4.740 0.005 0.000 0.250 82 N C -0.056 175.371 175.510 -0.139 0.000 1.078 82 N CA 0.854 53.896 53.050 -0.014 0.000 0.804 82 N CB -1.240 37.184 38.487 -0.106 0.000 1.135 82 N HN 0.654 nan 8.380 nan 0.000 0.565 83 W N 0.674 121.935 121.300 -0.065 0.000 2.467 83 W HA 0.103 4.766 4.660 0.005 0.000 0.275 83 W C 2.035 178.420 176.519 -0.224 0.000 1.239 83 W CA 1.259 58.502 57.345 -0.171 0.000 1.266 83 W CB 0.068 29.503 29.460 -0.041 0.000 1.112 83 W HN 0.059 nan 8.180 nan 0.000 0.576 84 S N -1.791 113.963 115.700 0.090 0.000 3.420 84 S HA 0.076 4.549 4.470 0.005 0.000 0.173 84 S C -0.024 174.570 174.600 -0.010 0.000 0.800 84 S CA -0.548 57.665 58.200 0.022 0.000 0.963 84 S CB -0.297 62.937 63.200 0.056 0.000 1.236 84 S HN -0.233 nan 8.310 nan 0.000 0.827 85 E N 3.261 123.475 120.200 0.024 0.000 2.414 85 E HA 0.201 4.554 4.350 0.005 0.000 0.263 85 E C -2.561 174.046 176.600 0.013 0.000 1.000 85 E CA -1.468 54.940 56.400 0.013 0.000 0.914 85 E CB 0.016 29.730 29.700 0.023 0.000 0.948 85 E HN 0.174 nan 8.360 nan 0.000 0.444 86 P HA 0.099 nan 4.420 nan 0.000 0.275 86 P C 0.718 178.030 177.300 0.020 0.000 1.227 86 P CA 0.159 63.252 63.100 -0.012 0.000 0.781 86 P CB 0.744 32.427 31.700 -0.027 0.000 0.906 87 G N 0.937 109.756 108.800 0.033 0.000 2.189 87 G HA2 -0.225 3.738 3.960 0.005 0.000 0.267 87 G HA3 -0.225 3.738 3.960 0.005 0.000 0.267 87 G C 0.180 175.162 174.900 0.136 0.000 0.975 87 G CA 0.039 45.182 45.100 0.071 0.000 0.644 87 G HN 0.569 nan 8.290 nan 0.000 0.537 88 E N -0.513 119.762 120.200 0.125 0.000 2.250 88 E HA 0.671 5.025 4.350 0.005 0.000 0.269 88 E C -0.121 176.618 176.600 0.232 0.000 1.018 88 E CA -0.316 56.161 56.400 0.128 0.000 0.873 88 E CB 1.507 31.252 29.700 0.076 0.000 1.134 88 E HN 0.675 nan 8.360 nan 0.000 0.403 89 Y N -0.930 119.433 120.300 0.106 0.000 2.689 89 Y HA 0.672 5.225 4.550 0.005 0.000 0.333 89 Y C -1.273 174.723 175.900 0.159 0.000 1.208 89 Y CA -1.477 56.653 58.100 0.049 0.000 1.055 89 Y CB 0.971 39.349 38.460 -0.136 0.000 1.304 89 Y HN 0.464 nan 8.280 nan 0.000 0.455 90 F N -1.311 118.684 119.950 0.075 0.000 2.711 90 F HA 0.785 5.315 4.527 0.005 0.000 0.313 90 F C -2.288 173.495 175.800 -0.028 0.000 1.141 90 F CA -2.001 56.025 58.000 0.043 0.000 0.941 90 F CB 1.183 40.226 39.000 0.071 0.000 1.349 90 F HN 0.471 nan 8.300 nan 0.000 0.464 91 Y N 0.349 120.843 120.300 0.324 0.000 2.387 91 Y HA 0.365 4.918 4.550 0.005 0.000 0.336 91 Y C -0.268 175.853 175.900 0.368 0.000 1.067 91 Y CA -0.611 57.572 58.100 0.137 0.000 1.114 91 Y CB 1.195 39.644 38.460 -0.019 0.000 1.208 91 Y HN 0.772 nan 8.280 nan 0.000 0.458 92 H N 5.087 124.343 119.070 0.310 0.000 2.661 92 H HA 0.367 4.927 4.556 0.005 0.000 0.290 92 H C -2.825 172.513 175.328 0.017 0.000 1.082 92 H CA -2.594 53.607 56.048 0.255 0.000 1.234 92 H CB 0.955 30.932 29.762 0.359 0.000 1.387 92 H HN 0.394 nan 8.280 nan 0.000 0.476 93 P HA 0.151 nan 4.420 nan 0.000 0.287 93 P C -0.919 176.293 177.300 -0.147 0.000 1.279 93 P CA -0.770 62.203 63.100 -0.213 0.000 0.867 93 P CB 1.149 32.670 31.700 -0.298 0.000 1.127 94 F N 0.966 120.954 119.950 0.064 0.000 2.515 94 F HA 0.406 4.936 4.527 0.005 0.000 0.353 94 F C 0.952 176.756 175.800 0.007 0.000 1.213 94 F CA 0.207 58.271 58.000 0.106 0.000 1.194 94 F CB -0.315 38.724 39.000 0.065 0.000 1.488 94 F HN 0.292 nan 8.300 nan 0.000 0.619 95 E N 2.119 122.251 120.200 -0.113 0.000 2.397 95 E HA 0.316 4.669 4.350 0.005 0.000 0.293 95 E C -0.913 175.291 176.600 -0.661 0.000 0.930 95 E CA -0.814 55.435 56.400 -0.252 0.000 0.793 95 E CB 1.340 31.065 29.700 0.042 0.000 1.259 95 E HN 0.417 nan 8.360 nan 0.000 0.406 96 R N 3.005 123.181 120.500 -0.541 0.000 2.441 96 R HA 0.352 4.695 4.340 0.005 0.000 0.284 96 R C -0.064 176.172 176.300 -0.107 0.000 1.070 96 R CA -0.414 55.434 56.100 -0.420 0.000 1.047 96 R CB 0.663 30.826 30.300 -0.227 0.000 1.016 96 R HN 0.437 nan 8.270 nan 0.000 0.477 97 L N 3.455 124.706 121.223 0.048 0.000 2.416 97 L HA 0.185 4.528 4.340 0.005 0.000 0.272 97 L C 0.877 177.765 176.870 0.030 0.000 1.161 97 L CA 0.064 54.949 54.840 0.074 0.000 0.845 97 L CB 0.419 42.575 42.059 0.162 0.000 1.119 97 L HN 0.406 nan 8.230 nan 0.000 0.464 98 R N 1.707 122.207 120.500 0.001 0.000 2.679 98 R HA 0.435 4.779 4.340 0.005 0.000 0.269 98 R C -0.909 175.423 176.300 0.054 0.000 1.076 98 R CA -0.561 55.541 56.100 0.003 0.000 1.160 98 R CB 0.854 31.136 30.300 -0.030 0.000 1.054 98 R HN 0.307 nan 8.270 nan 0.000 0.507 99 V N 2.274 122.226 119.914 0.064 0.000 2.540 99 V HA 0.338 4.461 4.120 0.005 0.000 0.302 99 V C -0.547 175.626 176.094 0.132 0.000 1.035 99 V CA -0.710 61.665 62.300 0.125 0.000 0.873 99 V CB 2.026 33.903 31.823 0.089 0.000 0.992 99 V HN 0.410 nan 8.190 nan 0.000 0.428 100 V N 3.396 123.468 119.914 0.262 0.000 2.483 100 V HA 0.454 4.577 4.120 0.005 0.000 0.297 100 V C -0.136 176.222 176.094 0.439 0.000 1.027 100 V CA -0.596 61.832 62.300 0.214 0.000 0.855 100 V CB 1.594 33.385 31.823 -0.053 0.000 0.995 100 V HN 0.974 nan 8.190 nan 0.000 0.424 101 D N 4.342 124.906 120.400 0.273 0.000 2.701 101 D HA -0.197 4.446 4.640 0.005 0.000 0.235 101 D C 1.323 177.829 176.300 0.343 0.000 1.155 101 D CA 1.944 56.130 54.000 0.311 0.000 0.649 101 D CB -1.039 39.997 40.800 0.393 0.000 1.050 101 D HN 1.424 nan 8.370 nan 0.000 0.425 102 G N -1.760 107.146 108.800 0.178 0.000 2.199 102 G HA2 -0.315 3.648 3.960 0.005 0.000 0.254 102 G HA3 -0.315 3.648 3.960 0.005 0.000 0.254 102 G C 0.164 174.896 174.900 -0.280 0.000 0.982 102 G CA 0.154 45.210 45.100 -0.074 0.000 0.632 102 G HN 0.397 nan 8.290 nan 0.000 0.529 103 F N 1.762 121.783 119.950 0.118 0.000 2.495 103 F HA 0.564 5.095 4.527 0.006 0.000 0.327 103 F C 0.558 176.441 175.800 0.138 0.000 1.103 103 F CA -0.833 57.166 58.000 -0.002 0.000 0.949 103 F CB 1.381 40.158 39.000 -0.371 0.000 1.142 103 F HN 0.264 nan 8.300 nan 0.000 0.457 104 N N 1.831 120.686 118.700 0.257 0.000 2.288 104 N HA 0.038 4.781 4.740 0.005 0.000 0.237 104 N C 0.661 176.384 175.510 0.354 0.000 1.311 104 N CA -0.275 52.930 53.050 0.258 0.000 0.909 104 N CB 0.487 39.093 38.487 0.199 0.000 1.167 104 N HN 0.479 nan 8.380 nan 0.000 0.476 105 M N -0.741 119.035 119.600 0.293 0.000 2.394 105 M HA 0.052 4.535 4.480 0.005 0.000 0.264 105 M C 1.804 178.416 176.300 0.521 0.000 1.073 105 M CA 0.896 56.386 55.300 0.318 0.000 1.111 105 M CB -1.749 30.874 32.600 0.037 0.000 1.401 105 M HN 0.815 nan 8.290 nan 0.000 0.448 106 A N 0.441 123.538 122.820 0.462 0.000 1.877 106 A HA -0.136 4.187 4.320 0.005 0.000 0.216 106 A C 2.118 179.932 177.584 0.383 0.000 1.186 106 A CA 1.354 53.683 52.037 0.487 0.000 0.620 106 A CB -0.429 18.721 19.000 0.252 0.000 0.822 106 A HN 0.392 nan 8.150 nan 0.000 0.443 107 E N -0.687 119.656 120.200 0.237 0.000 2.058 107 E HA -0.250 4.103 4.350 0.005 0.000 0.194 107 E C 1.860 178.491 176.600 0.052 0.000 0.997 107 E CA 1.398 57.838 56.400 0.066 0.000 0.801 107 E CB -0.468 29.205 29.700 -0.045 0.000 0.746 107 E HN 0.881 nan 8.360 nan 0.000 0.450 108 W N 0.046 121.489 121.300 0.238 0.000 2.363 108 W HA -0.169 4.495 4.660 0.006 0.000 0.296 108 W C 2.283 179.032 176.519 0.382 0.000 1.212 108 W CA 0.283 57.783 57.345 0.259 0.000 1.260 108 W CB -0.702 28.915 29.460 0.261 0.000 1.131 108 W HN 0.216 nan 8.180 nan 0.000 0.530 109 W N 0.829 122.498 121.300 0.616 0.000 2.318 109 W HA -0.246 4.418 4.660 0.005 0.000 0.313 109 W C 1.982 178.584 176.519 0.138 0.000 1.221 109 W CA 2.039 59.589 57.345 0.341 0.000 1.266 109 W CB -0.747 28.952 29.460 0.399 0.000 1.150 109 W HN -0.203 nan 8.180 nan 0.000 0.496 110 L N 0.176 121.447 121.223 0.080 0.000 2.131 110 L HA -0.184 4.160 4.340 0.005 0.000 0.210 110 L C 2.607 179.358 176.870 -0.199 0.000 1.092 110 L CA 1.418 56.151 54.840 -0.178 0.000 0.759 110 L CB -1.197 40.851 42.059 -0.019 0.000 0.903 110 L HN 0.136 nan 8.230 nan 0.000 0.435 111 A N -0.527 122.252 122.820 -0.067 0.000 1.911 111 A HA -0.003 4.320 4.320 0.005 0.000 0.212 111 A C 1.877 179.441 177.584 -0.033 0.000 1.189 111 A CA 1.445 53.453 52.037 -0.048 0.000 0.639 111 A CB -0.099 18.895 19.000 -0.011 0.000 0.839 111 A HN 0.286 nan 8.150 nan 0.000 0.449 112 V N -3.882 116.043 119.914 0.018 0.000 3.398 112 V HA 0.474 4.597 4.120 0.005 0.000 0.298 112 V C 1.092 177.087 176.094 -0.165 0.000 1.496 112 V CA 0.199 62.496 62.300 -0.006 0.000 1.044 112 V CB -0.745 31.163 31.823 0.141 0.000 0.880 112 V HN 0.427 nan 8.190 nan 0.000 0.443 118 S N 3.941 119.670 115.700 0.049 0.000 2.624 118 S HA 0.481 4.954 4.470 0.005 0.000 0.263 118 S C 1.313 175.731 174.600 -0.304 0.000 1.287 118 S CA -0.479 57.730 58.200 0.015 0.000 0.990 118 S CB 0.456 63.630 63.200 -0.042 0.000 0.950 118 S HN 0.670 nan 8.310 nan 0.000 0.561 119 F N 2.319 121.744 119.950 -0.874 0.000 2.046 119 F HA -0.092 4.438 4.527 0.005 0.000 0.297 119 F C 2.712 178.135 175.800 -0.628 0.000 1.123 119 F CA 2.525 59.657 58.000 -1.447 0.000 1.199 119 F CB -1.296 36.877 39.000 -1.378 0.000 0.972 119 F HN 0.774 nan 8.300 nan 0.000 0.474 120 S N -0.434 114.899 115.700 -0.612 0.000 2.370 120 S HA -0.315 4.158 4.470 0.005 0.000 0.226 120 S C 2.080 176.481 174.600 -0.332 0.000 1.033 120 S CA 1.511 59.539 58.200 -0.285 0.000 1.011 120 S CB -1.121 62.313 63.200 0.390 0.000 0.852 120 S HN 0.717 nan 8.310 nan 0.000 0.457 121 E N 1.475 121.308 120.200 -0.611 0.000 2.077 121 E HA -0.079 4.274 4.350 0.005 0.000 0.193 121 E C 2.177 178.572 176.600 -0.342 0.000 0.989 121 E CA 0.976 56.895 56.400 -0.802 0.000 0.800 121 E CB -0.425 28.800 29.700 -0.792 0.000 0.746 121 E HN 0.709 nan 8.360 nan 0.000 0.452 122 A N -0.177 122.460 122.820 -0.305 0.000 1.929 122 A HA -0.117 4.206 4.320 0.005 0.000 0.216 122 A C 2.215 179.806 177.584 0.012 0.000 1.176 122 A CA 1.130 53.111 52.037 -0.094 0.000 0.628 122 A CB -0.291 18.671 19.000 -0.063 0.000 0.816 122 A HN 0.468 nan 8.150 nan 0.000 0.444 123 C N -2.554 116.557 119.300 -0.315 0.000 2.735 123 C HA 0.346 4.810 4.460 0.005 0.000 0.271 123 C C -0.143 174.572 174.990 -0.460 0.000 1.281 123 C CA -0.424 58.337 59.018 -0.427 0.000 1.719 123 C CB -1.096 26.122 27.740 -0.870 0.000 2.024 123 C HN 0.504 nan 8.230 nan 0.000 0.566 124 Y N 0.108 120.342 120.300 -0.111 0.000 2.338 124 Y HA 0.399 4.952 4.550 0.005 0.000 0.333 124 Y C 0.854 176.781 175.900 0.046 0.000 0.968 124 Y CA -1.071 57.025 58.100 -0.008 0.000 1.123 124 Y CB 0.560 39.010 38.460 -0.017 0.000 1.165 124 Y HN -0.051 nan 8.280 nan 0.000 0.452 125 L N 0.787 122.176 121.223 0.276 0.000 2.042 125 L HA -0.238 4.105 4.340 0.005 0.000 0.210 125 L C 1.909 178.798 176.870 0.032 0.000 1.076 125 L CA 1.898 56.825 54.840 0.145 0.000 0.749 125 L CB -0.549 41.617 42.059 0.179 0.000 0.893 125 L HN 0.733 nan 8.230 nan 0.000 0.432 126 T N -1.958 112.647 114.554 0.085 0.000 2.760 126 T HA -0.321 4.032 4.350 0.005 0.000 0.269 126 T C 1.725 176.314 174.700 -0.184 0.000 1.047 126 T CA 1.883 63.942 62.100 -0.067 0.000 1.139 126 T CB -0.429 68.446 68.868 0.012 0.000 0.855 126 T HN 0.495 nan 8.240 nan 0.000 0.471 127 H N 1.061 120.028 119.070 -0.171 0.000 2.319 127 H HA -0.046 4.513 4.556 0.005 0.000 0.299 127 H C 2.515 177.670 175.328 -0.289 0.000 1.092 127 H CA 1.453 57.328 56.048 -0.288 0.000 1.302 127 H CB 0.173 29.904 29.762 -0.051 0.000 1.373 127 H HN 0.038 nan 8.280 nan 0.000 0.497 128 R N -0.131 120.372 120.500 0.005 0.000 2.075 128 R HA -0.084 4.259 4.340 0.005 0.000 0.232 128 R C 2.333 178.542 176.300 -0.153 0.000 1.126 128 R CA 0.803 56.886 56.100 -0.028 0.000 0.963 128 R CB -0.750 29.539 30.300 -0.019 0.000 0.858 128 R HN 0.324 nan 8.270 nan 0.000 0.435 129 L N 0.283 121.363 121.223 -0.239 0.000 2.083 129 L HA -0.159 4.185 4.340 0.005 0.000 0.209 129 L C 2.579 179.315 176.870 -0.223 0.000 1.083 129 L CA 1.429 56.098 54.840 -0.285 0.000 0.752 129 L CB -0.798 41.000 42.059 -0.436 0.000 0.899 129 L HN 0.144 nan 8.230 nan 0.000 0.433 130 C N -1.043 118.065 119.300 -0.320 0.000 2.453 130 C HA -0.092 4.371 4.460 0.005 0.000 0.277 130 C C 2.685 177.615 174.990 -0.099 0.000 1.262 130 C CA 0.215 59.069 59.018 -0.272 0.000 1.718 130 C CB -0.613 26.531 27.740 -0.993 0.000 2.031 130 C HN 0.504 nan 8.230 nan 0.000 0.480 131 E N 0.959 121.029 120.200 -0.217 0.000 2.110 131 E HA -0.124 4.229 4.350 0.005 0.000 0.193 131 E C 2.101 178.716 176.600 0.025 0.000 0.988 131 E CA 1.577 57.963 56.400 -0.024 0.000 0.804 131 E CB -0.419 29.292 29.700 0.018 0.000 0.745 131 E HN 0.669 nan 8.360 nan 0.000 0.458 132 A N 0.279 123.088 122.820 -0.018 0.000 2.275 132 A HA 0.058 4.381 4.320 0.005 0.000 0.212 132 A C 0.401 177.978 177.584 -0.012 0.000 1.201 132 A CA 0.024 52.053 52.037 -0.013 0.000 0.843 132 A CB -0.154 18.822 19.000 -0.039 0.000 0.873 132 A HN 0.180 nan 8.150 nan 0.000 0.492 133 K N -0.001 120.405 120.400 0.009 0.000 3.096 133 K HA -0.146 4.177 4.320 0.005 0.000 0.266 133 K C -0.507 176.081 176.600 -0.020 0.000 1.043 133 K CA 0.449 56.748 56.287 0.020 0.000 0.758 133 K CB -1.020 31.494 32.500 0.024 0.000 1.260 133 K HN 0.433 nan 8.250 nan 0.000 0.481 134 R N 0.211 120.662 120.500 -0.081 0.000 2.531 134 R HA 0.454 4.797 4.340 0.005 0.000 0.273 134 R C 0.653 176.843 176.300 -0.184 0.000 1.070 134 R CA 0.138 56.156 56.100 -0.136 0.000 1.112 134 R CB 0.560 30.731 30.300 -0.215 0.000 1.049 134 R HN 0.324 nan 8.270 nan 0.000 0.508 135 A N 3.247 125.940 122.820 -0.212 0.000 2.322 135 A HA 0.351 4.674 4.320 0.005 0.000 0.269 135 A C -1.538 175.708 177.584 -0.563 0.000 1.094 135 A CA -1.198 50.602 52.037 -0.393 0.000 0.807 135 A CB 0.146 18.956 19.000 -0.317 0.000 1.047 135 A HN 0.484 nan 8.150 nan 0.000 0.487 136 P HA 0.064 nan 4.420 nan 0.000 0.249 136 P C -0.124 176.931 177.300 -0.408 0.000 1.229 136 P CA 0.632 63.386 63.100 -0.577 0.000 0.788 136 P CB 0.220 31.356 31.700 -0.941 0.000 1.072 137 R N -0.500 119.606 120.500 -0.657 0.000 2.750 137 R HA 0.515 4.858 4.340 0.005 0.000 0.281 137 R C 0.454 176.483 176.300 -0.452 0.000 0.972 137 R CA -1.148 54.599 56.100 -0.588 0.000 0.912 137 R CB 1.435 31.147 30.300 -0.980 0.000 1.187 137 R HN -0.068 nan 8.270 nan 0.000 0.464 138 M N 2.122 121.596 119.600 -0.210 0.000 2.198 138 M HA 0.084 4.567 4.480 0.005 0.000 0.315 138 M C 1.696 178.034 176.300 0.065 0.000 1.134 138 M CA 0.191 55.452 55.300 -0.064 0.000 1.171 138 M CB 0.347 32.935 32.600 -0.019 0.000 1.413 138 M HN 0.616 nan 8.290 nan 0.000 0.467 139 L N 0.970 122.280 121.223 0.145 0.000 2.127 139 L HA -0.246 4.097 4.340 0.005 0.000 0.211 139 L C 1.563 178.549 176.870 0.194 0.000 1.089 139 L CA 1.261 56.239 54.840 0.230 0.000 0.757 139 L CB -0.710 41.420 42.059 0.118 0.000 0.899 139 L HN 0.735 nan 8.230 nan 0.000 0.434 140 D N -0.682 119.790 120.400 0.119 0.000 2.363 140 D HA 0.009 4.652 4.640 0.005 0.000 0.226 140 D C 1.489 177.855 176.300 0.111 0.000 1.020 140 D CA 0.784 54.838 54.000 0.089 0.000 0.892 140 D CB 0.007 40.837 40.800 0.050 0.000 0.900 140 D HN 0.267 nan 8.370 nan 0.000 0.531 141 G N -0.061 108.843 108.800 0.172 0.000 2.176 141 G HA2 -0.284 3.679 3.960 0.005 0.000 0.253 141 G HA3 -0.284 3.679 3.960 0.005 0.000 0.253 141 G C 0.368 175.298 174.900 0.049 0.000 0.979 141 G CA 0.324 45.526 45.100 0.170 0.000 0.641 141 G HN 0.855 nan 8.290 nan 0.000 0.530 142 S N 0.200 115.910 115.700 0.016 0.000 2.565 142 S HA 0.674 5.148 4.470 0.005 0.000 0.276 142 S C 0.357 174.927 174.600 -0.050 0.000 1.326 142 S CA -0.625 57.570 58.200 -0.008 0.000 1.045 142 S CB 2.263 65.462 63.200 -0.003 0.000 0.918 142 S HN 1.016 nan 8.310 nan 0.000 0.505 143 L N 3.526 124.719 121.223 -0.049 0.000 2.456 143 L HA 0.259 4.602 4.340 0.005 0.000 0.272 143 L C 1.123 177.917 176.870 -0.127 0.000 1.189 143 L CA -0.319 54.468 54.840 -0.088 0.000 0.846 143 L CB -0.078 41.928 42.059 -0.088 0.000 1.111 143 L HN 0.841 nan 8.230 nan 0.000 0.475 144 F N 2.879 122.716 119.950 -0.187 0.000 2.171 144 F HA -0.056 4.475 4.527 0.005 0.000 0.300 144 F C 1.916 177.587 175.800 -0.215 0.000 1.090 144 F CA 1.096 58.961 58.000 -0.225 0.000 1.293 144 F CB -0.941 37.875 39.000 -0.307 0.000 1.013 144 F HN 0.527 nan 8.300 nan 0.000 0.486 145 A N 0.450 122.674 122.820 -0.994 0.000 1.958 145 A HA -0.198 4.125 4.320 0.005 0.000 0.221 145 A C 1.887 179.368 177.584 -0.171 0.000 1.178 145 A CA 1.609 53.302 52.037 -0.573 0.000 0.642 145 A CB -1.345 17.447 19.000 -0.345 0.000 0.816 145 A HN 0.553 nan 8.150 nan 0.000 0.453 160 Q N 0.239 120.041 119.800 0.002 0.000 2.378 160 Q HA 0.043 4.386 4.340 0.005 0.000 0.205 160 Q C 1.463 177.472 176.000 0.015 0.000 0.954 160 Q CA 0.839 56.648 55.803 0.011 0.000 0.901 160 Q CB 0.110 28.850 28.738 0.002 0.000 0.981 160 Q HN 0.248 nan 8.270 nan 0.000 0.483 161 R N 1.573 122.066 120.500 -0.011 0.000 2.115 161 R HA 0.020 4.364 4.340 0.005 0.000 0.230 161 R C 1.992 178.253 176.300 -0.066 0.000 1.111 161 R CA 1.461 57.534 56.100 -0.045 0.000 0.976 161 R CB -0.666 29.596 30.300 -0.064 0.000 0.870 161 R HN 0.379 nan 8.270 nan 0.000 0.445 162 A N -0.388 122.405 122.820 -0.045 0.000 1.968 162 A HA -0.109 4.214 4.320 0.005 0.000 0.217 162 A C 1.994 179.513 177.584 -0.107 0.000 1.169 162 A CA 1.237 53.245 52.037 -0.049 0.000 0.638 162 A CB -0.378 18.620 19.000 -0.003 0.000 0.812 162 A HN 0.362 nan 8.150 nan 0.000 0.446 163 Q N -0.922 118.771 119.800 -0.177 0.000 2.172 163 Q HA 0.009 4.353 4.340 0.005 0.000 0.200 163 Q C -0.541 175.009 176.000 -0.749 0.000 0.964 163 Q CA 1.176 56.708 55.803 -0.453 0.000 0.855 163 Q CB -0.201 28.235 28.738 -0.504 0.000 0.918 163 Q HN 0.559 nan 8.270 nan 0.000 0.444 164 F N 1.096 121.013 119.950 -0.055 0.000 2.622 164 F HA 0.367 4.897 4.527 0.006 0.000 0.338 164 F C -2.095 173.711 175.800 0.010 0.000 1.334 164 F CA -2.249 55.769 58.000 0.031 0.000 1.179 164 F CB 1.562 40.595 39.000 0.055 0.000 1.471 164 F HN -0.042 nan 8.300 nan 0.000 0.576 165 P HA -0.013 nan 4.420 nan 0.000 0.226 165 P C -0.333 176.764 177.300 -0.338 0.000 1.783 165 P CA -0.071 62.907 63.100 -0.203 0.000 0.980 165 P CB -1.029 30.529 31.700 -0.237 0.000 1.967 166 Y N 0.116 120.363 120.300 -0.089 0.000 2.683 166 Y HA 0.369 4.922 4.550 0.006 0.000 0.340 166 Y C 0.434 176.074 175.900 -0.434 0.000 1.245 166 Y CA -0.773 57.272 58.100 -0.091 0.000 1.485 166 Y CB 0.167 38.638 38.460 0.019 0.000 1.328 166 Y HN 0.315 nan 8.280 nan 0.000 0.603 167 A N 2.907 125.584 122.820 -0.238 0.000 3.521 167 A HA 0.831 5.154 4.320 0.005 0.000 0.181 167 A C -1.619 175.729 177.584 -0.394 0.000 1.386 167 A CA -0.828 50.982 52.037 -0.378 0.000 0.873 167 A CB 0.378 19.226 19.000 -0.253 0.000 1.634 167 A HN 0.828 nan 8.150 nan 0.000 0.551 168 Y N -2.103 118.262 120.300 0.108 0.000 2.588 168 Y HA 0.541 5.094 4.550 0.005 0.000 0.343 168 Y C -0.528 175.246 175.900 -0.210 0.000 1.065 168 Y CA -0.525 57.581 58.100 0.010 0.000 1.038 168 Y CB 1.679 40.308 38.460 0.281 0.000 1.297 168 Y HN 0.707 nan 8.280 nan 0.000 0.467 169 H N 1.426 120.584 119.070 0.147 0.000 2.492 169 H HA 0.708 5.267 4.556 0.005 0.000 0.345 169 H C -1.155 174.183 175.328 0.016 0.000 1.136 169 H CA -0.896 55.129 56.048 -0.040 0.000 1.202 169 H CB 1.644 31.431 29.762 0.042 0.000 1.524 169 H HN 0.541 nan 8.280 nan 0.000 0.506 170 F N -1.366 118.778 119.950 0.323 0.000 2.711 170 F HA 0.293 4.823 4.527 0.005 0.000 0.313 170 F C -1.001 174.911 175.800 0.187 0.000 1.141 170 F CA -1.470 56.669 58.000 0.231 0.000 0.941 170 F CB 1.197 40.361 39.000 0.274 0.000 1.349 170 F HN 0.325 nan 8.300 nan 0.000 0.464 171 D N 1.212 121.901 120.400 0.481 0.000 2.348 171 D HA 0.296 4.939 4.640 0.005 0.000 0.253 171 D C 0.865 177.369 176.300 0.340 0.000 1.161 171 D CA 0.427 54.622 54.000 0.326 0.000 0.876 171 D CB 2.084 43.008 40.800 0.207 0.000 1.160 171 D HN 0.791 nan 8.370 nan 0.000 0.459 172 A N 4.572 127.573 122.820 0.301 0.000 1.898 172 A HA -0.183 4.140 4.320 0.005 0.000 0.216 172 A C 1.668 179.346 177.584 0.157 0.000 1.181 172 A CA 1.234 53.424 52.037 0.256 0.000 0.620 172 A CB -0.133 18.994 19.000 0.212 0.000 0.819 172 A HN 0.614 nan 8.150 nan 0.000 0.442 173 D N 0.018 120.499 120.400 0.136 0.000 2.104 173 D HA -0.136 4.508 4.640 0.005 0.000 0.194 173 D C 1.925 178.273 176.300 0.080 0.000 0.994 173 D CA 1.389 55.450 54.000 0.101 0.000 0.830 173 D CB -0.265 40.591 40.800 0.093 0.000 0.959 173 D HN 0.419 nan 8.370 nan 0.000 0.452 174 E N 0.497 120.749 120.200 0.086 0.000 2.072 174 E HA -0.090 4.264 4.350 0.005 0.000 0.191 174 E C 2.339 178.968 176.600 0.049 0.000 0.985 174 E CA 0.191 56.630 56.400 0.064 0.000 0.801 174 E CB -0.696 29.041 29.700 0.063 0.000 0.750 174 E HN 0.151 nan 8.360 nan 0.000 0.452 175 V N 1.429 121.338 119.914 -0.008 0.000 2.332 175 V HA -0.252 3.871 4.120 0.005 0.000 0.248 175 V C 2.215 178.308 176.094 -0.002 0.000 1.055 175 V CA 2.229 64.472 62.300 -0.094 0.000 1.038 175 V CB -0.543 30.951 31.823 -0.547 0.000 0.651 175 V HN 0.261 nan 8.190 nan 0.000 0.450 176 A N -0.282 122.548 122.820 0.018 0.000 1.902 176 A HA -0.255 4.068 4.320 0.005 0.000 0.217 176 A C 2.367 179.869 177.584 -0.136 0.000 1.181 176 A CA 2.084 54.144 52.037 0.037 0.000 0.623 176 A CB -0.694 18.386 19.000 0.133 0.000 0.818 176 A HN 0.581 nan 8.150 nan 0.000 0.443 177 R N -2.240 118.218 120.500 -0.070 0.000 2.073 177 R HA -0.170 4.174 4.340 0.005 0.000 0.234 177 R C 2.140 178.367 176.300 -0.122 0.000 1.134 177 R CA 1.899 57.930 56.100 -0.115 0.000 0.952 177 R CB -0.474 29.817 30.300 -0.015 0.000 0.850 177 R HN 0.674 nan 8.270 nan 0.000 0.433 178 Y N 1.005 121.226 120.300 -0.133 0.000 2.114 178 Y HA -0.172 4.382 4.550 0.005 0.000 0.284 178 Y C 1.805 177.649 175.900 -0.093 0.000 1.143 178 Y CA 1.610 59.661 58.100 -0.082 0.000 1.135 178 Y CB -0.299 38.151 38.460 -0.017 0.000 0.980 178 Y HN -0.003 nan 8.280 nan 0.000 0.499 179 L N -0.157 120.968 121.223 -0.163 0.000 2.093 179 L HA -0.204 4.140 4.340 0.005 0.000 0.208 179 L C 2.710 179.370 176.870 -0.350 0.000 1.085 179 L CA 1.497 56.219 54.840 -0.196 0.000 0.755 179 L CB -0.939 41.130 42.059 0.017 0.000 0.904 179 L HN 0.371 nan 8.230 nan 0.000 0.435 180 S N -0.581 114.606 115.700 -0.855 0.000 2.382 180 S HA -0.276 4.197 4.470 0.005 0.000 0.228 180 S C 1.834 175.923 174.600 -0.852 0.000 1.027 180 S CA 1.497 58.676 58.200 -1.702 0.000 0.991 180 S CB -0.355 61.407 63.200 -2.397 0.000 0.823 180 S HN 0.546 nan 8.310 nan 0.000 0.469 181 E N -0.020 119.863 120.200 -0.527 0.000 2.072 181 E HA -0.186 4.167 4.350 0.005 0.000 0.191 181 E C 1.935 178.380 176.600 -0.258 0.000 0.985 181 E CA 0.973 57.174 56.400 -0.332 0.000 0.801 181 E CB -0.374 29.183 29.700 -0.237 0.000 0.750 181 E HN 0.734 nan 8.360 nan 0.000 0.452 182 Y N 0.835 120.891 120.300 -0.405 0.000 2.097 182 Y HA -0.265 4.289 4.550 0.005 0.000 0.282 182 Y C 2.151 177.934 175.900 -0.195 0.000 1.152 182 Y CA 2.216 60.124 58.100 -0.320 0.000 1.136 182 Y CB -0.475 37.757 38.460 -0.379 0.000 0.975 182 Y HN 0.151 nan 8.280 nan 0.000 0.498 183 A N 0.320 123.179 122.820 0.065 0.000 1.877 183 A HA -0.172 4.151 4.320 0.005 0.000 0.216 183 A C 2.266 179.849 177.584 -0.001 0.000 1.186 183 A CA 2.001 54.104 52.037 0.110 0.000 0.620 183 A CB -1.153 18.059 19.000 0.353 0.000 0.822 183 A HN 0.593 nan 8.150 nan 0.000 0.443 184 I N -0.180 120.343 120.570 -0.078 0.000 2.286 184 I HA -0.253 3.921 4.170 0.005 0.000 0.248 184 I C 2.852 178.914 176.117 -0.092 0.000 1.115 184 I CA 0.957 62.219 61.300 -0.062 0.000 1.392 184 I CB -0.232 37.696 38.000 -0.119 0.000 1.065 184 I HN 0.347 nan 8.210 nan 0.000 0.418 185 A N 0.487 123.212 122.820 -0.157 0.000 2.070 185 A HA -0.144 4.179 4.320 0.005 0.000 0.220 185 A C 2.188 179.664 177.584 -0.180 0.000 1.159 185 A CA 1.333 53.267 52.037 -0.171 0.000 0.656 185 A CB -0.459 18.408 19.000 -0.222 0.000 0.800 185 A HN 0.370 nan 8.150 nan 0.000 0.453 186 R N -1.791 118.591 120.500 -0.197 0.000 2.393 186 R HA 0.285 4.628 4.340 0.005 0.000 0.244 186 R C 0.998 177.248 176.300 -0.084 0.000 0.920 186 R CA 0.540 56.534 56.100 -0.176 0.000 1.076 186 R CB 0.235 30.378 30.300 -0.261 0.000 1.119 186 R HN 0.617 nan 8.270 nan 0.000 0.524 187 G N 0.383 109.154 108.800 -0.048 0.000 2.163 187 G HA2 -0.226 3.737 3.960 0.005 0.000 0.213 187 G HA3 -0.226 3.737 3.960 0.005 0.000 0.213 187 G C 0.093 175.009 174.900 0.026 0.000 0.991 187 G CA -0.302 44.791 45.100 -0.011 0.000 0.653 187 G HN 0.111 nan 8.290 nan 0.000 0.518 188 V N 2.072 122.018 119.914 0.053 0.000 2.493 188 V HA 0.191 4.314 4.120 0.005 0.000 0.292 188 V C 1.419 177.587 176.094 0.123 0.000 1.016 188 V CA 0.119 62.481 62.300 0.104 0.000 1.097 188 V CB 1.020 32.953 31.823 0.184 0.000 0.947 188 V HN 0.484 nan 8.190 nan 0.000 0.479 189 R N 4.756 125.316 120.500 0.100 0.000 2.347 189 R HA 0.169 4.512 4.340 0.005 0.000 0.304 189 R C -0.188 176.218 176.300 0.177 0.000 1.072 189 R CA -0.317 55.848 56.100 0.107 0.000 0.980 189 R CB 0.258 30.592 30.300 0.056 0.000 0.986 189 R HN 0.901 nan 8.270 nan 0.000 0.448 190 H N 3.828 122.945 119.070 0.079 0.000 2.481 190 H HA 0.366 4.925 4.556 0.005 0.000 0.333 190 H C -1.319 174.016 175.328 0.013 0.000 1.066 190 H CA -0.894 55.222 56.048 0.114 0.000 1.209 190 H CB 1.458 31.348 29.762 0.213 0.000 1.445 190 H HN 0.266 nan 8.280 nan 0.000 0.488 191 V N 6.302 126.083 119.914 -0.222 0.000 2.531 191 V HA 0.145 4.269 4.120 0.005 0.000 0.301 191 V C -0.339 175.488 176.094 -0.446 0.000 1.034 191 V CA -0.818 61.238 62.300 -0.407 0.000 0.865 191 V CB 1.735 33.335 31.823 -0.372 0.000 0.995 191 V HN 0.525 nan 8.190 nan 0.000 0.424 192 V N 4.533 124.190 119.914 -0.428 0.000 2.304 192 V HA 0.619 4.743 4.120 0.005 0.000 0.269 192 V C -0.418 175.618 176.094 -0.096 0.000 1.036 192 V CA 0.099 62.263 62.300 -0.227 0.000 0.840 192 V CB 0.977 32.708 31.823 -0.154 0.000 1.036 192 V HN 0.960 nan 8.190 nan 0.000 0.466 193 D N 2.003 122.368 120.400 -0.058 0.000 2.694 193 D HA 0.230 4.873 4.640 0.005 0.000 0.260 193 D C -1.725 174.583 176.300 0.013 0.000 1.250 193 D CA -0.515 53.502 54.000 0.028 0.000 0.763 193 D CB 2.589 43.448 40.800 0.100 0.000 1.311 193 D HN 0.354 nan 8.370 nan 0.000 0.420 194 D N 0.615 121.031 120.400 0.026 0.000 2.198 194 D HA 0.275 4.918 4.640 0.005 0.000 0.245 194 D C -0.025 176.276 176.300 0.002 0.000 1.079 194 D CA -0.272 53.730 54.000 0.004 0.000 0.854 194 D CB 2.015 42.812 40.800 -0.005 0.000 1.148 194 D HN -0.006 nan 8.370 nan 0.000 0.456 195 V N 3.390 123.298 119.914 -0.010 0.000 2.470 195 V HA -0.022 4.101 4.120 0.005 0.000 0.276 195 V C 1.399 177.451 176.094 -0.070 0.000 1.040 195 V CA 0.329 62.623 62.300 -0.010 0.000 1.008 195 V CB 1.045 32.867 31.823 -0.003 0.000 0.990 195 V HN 0.483 nan 8.190 nan 0.000 0.477 196 Q N 3.117 122.839 119.800 -0.129 0.000 2.373 196 Q HA 0.197 4.540 4.340 0.005 0.000 0.210 196 Q C -0.055 175.544 176.000 -0.669 0.000 0.913 196 Q CA 0.650 56.211 55.803 -0.404 0.000 0.911 196 Q CB 0.586 29.031 28.738 -0.489 0.000 1.040 196 Q HN 0.819 nan 8.270 nan 0.000 0.521 197 H N -1.211 117.888 119.070 0.049 0.000 3.016 197 H HA 0.392 4.951 4.556 0.005 0.000 0.362 197 H C -1.283 174.097 175.328 0.086 0.000 1.233 197 H CA -0.711 55.350 56.048 0.022 0.000 1.124 197 H CB 1.804 31.524 29.762 -0.070 0.000 1.850 197 H HN -0.211 nan 8.280 nan 0.000 0.549 198 V N 1.341 121.353 119.914 0.163 0.000 2.407 198 V HA 0.393 4.516 4.120 0.005 0.000 0.291 198 V C 0.779 176.916 176.094 0.072 0.000 1.018 198 V CA -0.756 61.593 62.300 0.082 0.000 0.842 198 V CB 1.441 33.239 31.823 -0.042 0.000 0.996 198 V HN 0.939 nan 8.190 nan 0.000 0.426 199 G N 3.739 112.624 108.800 0.141 0.000 2.503 199 G HA2 0.523 4.486 3.960 0.005 0.000 0.257 199 G HA3 0.523 4.486 3.960 0.005 0.000 0.257 199 G C -0.630 174.264 174.900 -0.011 0.000 1.214 199 G CA -0.151 45.012 45.100 0.105 0.000 0.839 199 G HN 0.647 nan 8.290 nan 0.000 0.559 200 Q N 0.016 119.817 119.800 0.001 0.000 2.331 200 Q HA 0.265 4.608 4.340 0.005 0.000 0.272 200 Q C -0.859 175.156 176.000 0.026 0.000 1.062 200 Q CA -0.936 54.867 55.803 -0.001 0.000 0.806 200 Q CB 2.434 31.168 28.738 -0.006 0.000 1.312 200 Q HN 0.791 nan 8.270 nan 0.000 0.431 201 D N 0.031 120.460 120.400 0.048 0.000 2.398 201 D HA -0.092 4.551 4.640 0.005 0.000 0.264 201 D C 0.809 177.123 176.300 0.024 0.000 1.263 201 D CA -0.210 53.810 54.000 0.034 0.000 1.037 201 D CB 0.429 41.246 40.800 0.027 0.000 1.101 201 D HN 0.687 nan 8.370 nan 0.000 0.551 202 E N -0.990 119.209 120.200 -0.001 0.000 2.418 202 E HA -0.148 4.205 4.350 0.005 0.000 0.197 202 E C 1.269 177.867 176.600 -0.002 0.000 1.026 202 E CA 0.474 56.870 56.400 -0.007 0.000 0.862 202 E CB -0.118 29.570 29.700 -0.020 0.000 0.799 202 E HN 0.347 nan 8.360 nan 0.000 0.518 203 R N -0.362 120.138 120.500 -0.000 0.000 2.362 203 R HA 0.182 4.525 4.340 0.005 0.000 0.227 203 R C 0.974 177.387 176.300 0.188 0.000 0.905 203 R CA 0.429 56.547 56.100 0.029 0.000 1.067 203 R CB 0.852 31.070 30.300 -0.137 0.000 1.078 203 R HN 0.359 nan 8.270 nan 0.000 0.516 204 G N 0.322 109.218 108.800 0.160 0.000 2.175 204 G HA2 -0.229 3.734 3.960 0.005 0.000 0.244 204 G HA3 -0.229 3.734 3.960 0.005 0.000 0.244 204 G C -0.349 174.651 174.900 0.168 0.000 0.982 204 G CA -0.302 44.883 45.100 0.142 0.000 0.641 204 G HN 0.171 nan 8.290 nan 0.000 0.527 205 W N 0.806 122.047 121.300 -0.098 0.000 2.170 205 W HA 0.644 5.306 4.660 0.002 0.000 0.336 205 W C 1.140 177.576 176.519 -0.139 0.000 1.283 205 W CA -0.868 56.398 57.345 -0.132 0.000 1.224 205 W CB 0.217 29.577 29.460 -0.168 0.000 1.132 205 W HN 0.129 nan 8.180 nan 0.000 0.571 206 I N 3.235 123.761 120.570 -0.075 0.000 2.533 206 I HA -0.087 4.086 4.170 0.005 0.000 0.284 206 I C 1.357 177.389 176.117 -0.141 0.000 1.109 206 I CA 0.466 61.597 61.300 -0.281 0.000 1.412 206 I CB 0.635 38.202 38.000 -0.722 0.000 1.396 206 I HN 0.527 nan 8.210 nan 0.000 0.543 207 S N 3.522 119.162 115.700 -0.100 0.000 2.483 207 S HA 0.424 4.898 4.470 0.005 0.000 0.221 207 S C 0.681 175.341 174.600 0.101 0.000 1.030 207 S CA 0.167 58.403 58.200 0.060 0.000 0.925 207 S CB 0.644 63.884 63.200 0.067 0.000 0.795 207 S HN 0.877 nan 8.310 nan 0.000 0.511 208 G N 0.641 109.389 108.800 -0.087 0.000 2.368 208 G HA2 0.440 4.403 3.960 0.005 0.000 0.293 208 G HA3 0.440 4.403 3.960 0.005 0.000 0.293 208 G C -1.542 173.269 174.900 -0.147 0.000 1.467 208 G CA -0.262 44.830 45.100 -0.014 0.000 0.804 208 G HN 0.927 nan 8.290 nan 0.000 0.535 209 V N -1.645 118.229 119.914 -0.066 0.000 2.459 209 V HA 0.712 4.836 4.120 0.005 0.000 0.295 209 V C -0.453 175.590 176.094 -0.086 0.000 1.029 209 V CA -1.032 61.255 62.300 -0.021 0.000 0.874 209 V CB 1.349 33.199 31.823 0.045 0.000 0.985 209 V HN 0.790 nan 8.190 nan 0.000 0.438 210 H N 3.678 122.790 119.070 0.070 0.000 2.552 210 H HA 0.503 5.062 4.556 0.005 0.000 0.311 210 H C 0.355 175.725 175.328 0.070 0.000 1.071 210 H CA 0.057 56.163 56.048 0.097 0.000 1.307 210 H CB 1.941 31.800 29.762 0.162 0.000 1.416 210 H HN 0.958 nan 8.280 nan 0.000 0.464 211 T N -0.590 114.054 114.554 0.150 0.000 2.943 211 T HA 0.165 4.518 4.350 0.005 0.000 0.284 211 T C 1.340 176.107 174.700 0.112 0.000 1.015 211 T CA -1.068 61.100 62.100 0.114 0.000 1.042 211 T CB 2.508 71.452 68.868 0.126 0.000 1.055 211 T HN 0.535 nan 8.240 nan 0.000 0.500 212 K N -0.229 120.219 120.400 0.080 0.000 2.097 212 K HA -0.091 4.232 4.320 0.005 0.000 0.206 212 K C 1.503 178.130 176.600 0.044 0.000 1.049 212 K CA 1.383 57.703 56.287 0.055 0.000 0.933 212 K CB 0.098 32.618 32.500 0.033 0.000 0.717 212 K HN 0.574 nan 8.250 nan 0.000 0.442 213 Q N -1.937 117.891 119.800 0.046 0.000 2.157 213 Q HA 0.056 4.399 4.340 0.005 0.000 0.235 213 Q C 0.169 176.021 176.000 -0.247 0.000 0.803 213 Q CA 0.287 56.035 55.803 -0.091 0.000 0.967 213 Q CB 1.046 29.690 28.738 -0.157 0.000 1.150 213 Q HN 0.399 nan 8.270 nan 0.000 0.482 214 H N -0.050 119.031 119.070 0.018 0.000 2.528 214 H HA 0.399 4.959 4.556 0.005 0.000 0.282 214 H C 0.949 176.288 175.328 0.019 0.000 1.097 214 H CA 0.471 56.527 56.048 0.014 0.000 1.121 214 H CB 0.775 30.539 29.762 0.004 0.000 1.590 214 H HN 0.349 nan 8.280 nan 0.000 0.553 215 G N 1.036 109.896 108.800 0.100 0.000 2.601 215 G HA2 -0.352 3.612 3.960 0.005 0.000 0.261 215 G HA3 -0.352 3.612 3.960 0.005 0.000 0.261 215 G C -0.031 174.902 174.900 0.056 0.000 1.289 215 G CA -0.141 45.011 45.100 0.087 0.000 0.920 215 G HN 0.489 nan 8.290 nan 0.000 0.571 216 E N -0.278 119.915 120.200 -0.012 0.000 2.290 216 E HA 0.434 4.787 4.350 0.005 0.000 0.277 216 E C -0.043 176.516 176.600 -0.068 0.000 1.035 216 E CA -0.383 55.911 56.400 -0.177 0.000 0.873 216 E CB 0.197 29.737 29.700 -0.266 0.000 1.029 216 E HN 0.395 nan 8.360 nan 0.000 0.419 217 I N 3.864 124.402 120.570 -0.052 0.000 2.354 217 I HA 0.168 4.342 4.170 0.005 0.000 0.286 217 I C -0.215 175.959 176.117 0.096 0.000 1.007 217 I CA -0.284 61.029 61.300 0.023 0.000 1.167 217 I CB 1.671 39.691 38.000 0.033 0.000 1.320 217 I HN 0.367 nan 8.210 nan 0.000 0.458 218 S N 3.375 119.131 115.700 0.093 0.000 2.718 218 S HA 0.955 5.428 4.470 0.005 0.000 0.300 218 S C 0.140 174.769 174.600 0.048 0.000 1.117 218 S CA -0.636 57.673 58.200 0.182 0.000 1.002 218 S CB 2.106 65.383 63.200 0.129 0.000 1.092 218 S HN 0.862 nan 8.310 nan 0.000 0.542 219 G N -0.062 108.728 108.800 -0.016 0.000 2.430 219 G HA2 0.364 4.327 3.960 0.005 0.000 0.300 219 G HA3 0.364 4.327 3.960 0.005 0.000 0.300 219 G C -0.909 173.890 174.900 -0.168 0.000 1.330 219 G CA -0.559 44.416 45.100 -0.209 0.000 0.813 219 G HN 0.502 nan 8.290 nan 0.000 0.487 220 D N -1.057 119.293 120.400 -0.084 0.000 2.149 220 D HA 0.064 4.707 4.640 0.005 0.000 0.206 220 D C 0.745 177.168 176.300 0.205 0.000 0.967 220 D CA 0.899 54.995 54.000 0.160 0.000 0.848 220 D CB 0.359 41.295 40.800 0.226 0.000 0.998 220 D HN 0.183 nan 8.370 nan 0.000 0.474 221 L N 0.239 121.449 121.223 -0.022 0.000 2.322 221 L HA 0.402 4.745 4.340 0.005 0.000 0.281 221 L C -1.448 175.216 176.870 -0.343 0.000 1.014 221 L CA -0.530 54.318 54.840 0.012 0.000 0.815 221 L CB 1.348 43.400 42.059 -0.011 0.000 1.247 221 L HN -0.290 nan 8.230 nan 0.000 0.421 222 F N 4.449 124.369 119.950 -0.051 0.000 2.458 222 F HA 0.592 5.121 4.527 0.004 0.000 0.336 222 F C -0.208 175.508 175.800 -0.141 0.000 1.114 222 F CA -0.793 57.158 58.000 -0.082 0.000 0.987 222 F CB 1.941 40.893 39.000 -0.079 0.000 1.130 222 F HN 0.082 nan 8.300 nan 0.000 0.458 223 V N 2.434 122.355 119.914 0.012 0.000 2.357 223 V HA 0.191 4.314 4.120 0.005 0.000 0.284 223 V C -0.522 175.556 176.094 -0.027 0.000 1.018 223 V CA -0.789 61.476 62.300 -0.057 0.000 0.841 223 V CB 1.402 33.172 31.823 -0.088 0.000 0.991 223 V HN 0.581 nan 8.190 nan 0.000 0.437 224 D N 3.865 124.244 120.400 -0.035 0.000 2.352 224 D HA 0.192 4.835 4.640 0.005 0.000 0.245 224 D C 0.006 176.277 176.300 -0.047 0.000 1.224 224 D CA -0.096 53.886 54.000 -0.031 0.000 0.879 224 D CB 0.901 41.687 40.800 -0.024 0.000 1.057 224 D HN 0.599 nan 8.370 nan 0.000 0.491 225 C N 3.246 122.507 119.300 -0.065 0.000 2.660 225 C HA 0.134 4.597 4.460 0.005 0.000 0.265 225 C C 1.741 176.676 174.990 -0.091 0.000 1.573 225 C CA -0.309 58.658 59.018 -0.085 0.000 1.751 225 C CB -1.112 26.558 27.740 -0.117 0.000 3.033 225 C HN 0.715 nan 8.230 nan 0.000 0.511 226 T N -1.903 112.607 114.554 -0.073 0.000 3.129 226 T HA 0.429 4.782 4.350 0.005 0.000 0.251 226 T C 1.157 175.802 174.700 -0.091 0.000 1.117 226 T CA 0.866 62.925 62.100 -0.070 0.000 1.034 226 T CB 0.105 68.945 68.868 -0.047 0.000 0.968 226 T HN 1.034 nan 8.240 nan 0.000 0.526 227 G N 1.279 109.998 108.800 -0.135 0.000 2.642 227 G HA2 -0.213 3.750 3.960 0.005 0.000 0.231 227 G HA3 -0.213 3.750 3.960 0.005 0.000 0.231 227 G C 0.140 174.945 174.900 -0.158 0.000 1.338 227 G CA -0.269 44.681 45.100 -0.250 0.000 0.883 227 G HN 0.121 nan 8.290 nan 0.000 0.570 228 F N 0.664 120.547 119.950 -0.111 0.000 2.176 228 F HA -0.146 4.384 4.527 0.005 0.000 0.301 228 F C 2.866 178.575 175.800 -0.152 0.000 1.071 228 F CA 2.246 60.157 58.000 -0.148 0.000 1.289 228 F CB -0.541 38.368 39.000 -0.152 0.000 1.028 228 F HN 0.547 nan 8.300 nan 0.000 0.494 229 R N 0.624 121.167 120.500 0.073 0.000 2.117 229 R HA -0.112 4.231 4.340 0.005 0.000 0.243 229 R C 1.381 177.671 176.300 -0.017 0.000 1.143 229 R CA 1.160 57.265 56.100 0.009 0.000 0.968 229 R CB -0.784 29.515 30.300 -0.003 0.000 0.863 229 R HN 0.368 nan 8.270 nan 0.000 0.444 230 G N 1.135 109.926 108.800 -0.015 0.000 2.386 230 G HA2 -0.255 3.708 3.960 0.005 0.000 0.295 230 G HA3 -0.255 3.708 3.960 0.005 0.000 0.295 230 G C 0.332 175.222 174.900 -0.017 0.000 0.979 230 G CA 0.526 45.619 45.100 -0.012 0.000 1.193 230 G HN 0.397 nan 8.290 nan 0.000 0.508 231 L N -0.333 120.876 121.223 -0.023 0.000 2.093 231 L HA 0.134 4.477 4.340 0.005 0.000 0.208 231 L C 2.550 179.402 176.870 -0.031 0.000 1.085 231 L CA 1.980 56.804 54.840 -0.026 0.000 0.755 231 L CB -0.192 41.851 42.059 -0.028 0.000 0.904 231 L HN 0.479 nan 8.230 nan 0.000 0.435 232 L N -1.602 119.600 121.223 -0.036 0.000 2.121 232 L HA -0.028 4.315 4.340 0.005 0.000 0.200 232 L C 2.459 179.303 176.870 -0.043 0.000 1.077 232 L CA 0.866 55.674 54.840 -0.054 0.000 0.766 232 L CB -0.691 41.329 42.059 -0.064 0.000 0.931 232 L HN 0.213 nan 8.230 nan 0.000 0.452 233 I N 0.642 121.199 120.570 -0.022 0.000 2.315 233 I HA -0.227 3.946 4.170 0.005 0.000 0.248 233 I C 1.781 177.906 176.117 0.012 0.000 1.117 233 I CA 1.828 63.127 61.300 -0.002 0.000 1.404 233 I CB -0.176 37.838 38.000 0.024 0.000 1.071 233 I HN 0.265 nan 8.210 nan 0.000 0.419 234 N N -1.055 117.653 118.700 0.012 0.000 2.511 234 N HA 0.014 4.758 4.740 0.005 0.000 0.190 234 N C 1.606 177.116 175.510 0.000 0.000 1.037 234 N CA 0.479 53.539 53.050 0.017 0.000 0.895 234 N CB -0.085 38.413 38.487 0.017 0.000 1.149 234 N HN 0.271 nan 8.380 nan 0.000 0.437 235 Q N -0.194 119.599 119.800 -0.011 0.000 2.245 235 Q HA 0.085 4.428 4.340 0.005 0.000 0.201 235 Q C 1.030 177.022 176.000 -0.014 0.000 0.955 235 Q CA 1.071 56.867 55.803 -0.013 0.000 0.870 235 Q CB 0.264 28.992 28.738 -0.016 0.000 0.945 235 Q HN 0.342 nan 8.270 nan 0.000 0.461 236 T N 0.464 115.004 114.554 -0.023 0.000 2.988 236 T HA 0.123 4.476 4.350 0.005 0.000 0.240 236 T C 1.664 176.344 174.700 -0.032 0.000 1.014 236 T CA 0.358 62.439 62.100 -0.031 0.000 1.155 236 T CB 0.132 68.968 68.868 -0.054 0.000 0.872 236 T HN 0.091 nan 8.240 nan 0.000 0.440 237 L N 0.598 121.799 121.223 -0.036 0.000 2.529 237 L HA 0.304 4.647 4.340 0.005 0.000 0.223 237 L C 1.812 178.673 176.870 -0.014 0.000 1.113 237 L CA 0.342 55.160 54.840 -0.036 0.000 0.861 237 L CB -0.252 41.775 42.059 -0.055 0.000 1.012 237 L HN 0.550 nan 8.230 nan 0.000 0.461 238 G N 0.419 109.218 108.800 -0.003 0.000 2.143 238 G HA2 -0.241 3.722 3.960 0.005 0.000 0.248 238 G HA3 -0.241 3.722 3.960 0.005 0.000 0.248 238 G C 0.653 175.566 174.900 0.022 0.000 0.991 238 G CA -0.063 45.043 45.100 0.009 0.000 0.689 238 G HN 0.508 nan 8.290 nan 0.000 0.522 239 G N -0.362 108.455 108.800 0.028 0.000 2.391 239 G HA2 0.371 4.335 3.960 0.005 0.000 0.234 239 G HA3 0.371 4.335 3.960 0.005 0.000 0.234 239 G C 0.368 175.310 174.900 0.070 0.000 1.284 239 G CA -0.113 45.015 45.100 0.046 0.000 0.873 239 G HN 0.635 nan 8.290 nan 0.000 0.549 240 R N 0.719 121.257 120.500 0.064 0.000 2.297 240 R HA 0.289 4.633 4.340 0.005 0.000 0.308 240 R C -0.940 175.421 176.300 0.103 0.000 1.029 240 R CA -0.532 55.614 56.100 0.077 0.000 0.929 240 R CB 1.396 31.721 30.300 0.042 0.000 1.046 240 R HN 0.469 nan 8.270 nan 0.000 0.461 241 F N 2.484 122.426 119.950 -0.014 0.000 2.415 241 F HA 0.157 4.687 4.527 0.006 0.000 0.348 241 F C 0.024 175.802 175.800 -0.037 0.000 1.119 241 F CA -0.390 57.591 58.000 -0.032 0.000 1.069 241 F CB 1.363 40.340 39.000 -0.037 0.000 1.124 241 F HN 0.332 nan 8.300 nan 0.000 0.472 242 Q N 5.309 124.751 119.800 -0.598 0.000 2.360 242 Q HA 0.234 4.577 4.340 0.005 0.000 0.254 242 Q C -0.535 175.135 176.000 -0.551 0.000 0.975 242 Q CA -0.445 55.140 55.803 -0.364 0.000 0.912 242 Q CB 1.165 29.785 28.738 -0.196 0.000 1.212 242 Q HN 0.734 nan 8.270 nan 0.000 0.452 243 S N 3.380 119.004 115.700 -0.127 0.000 2.564 243 S HA 0.193 4.666 4.470 0.005 0.000 0.278 243 S C 0.010 174.685 174.600 0.124 0.000 1.333 243 S CA -0.375 57.820 58.200 -0.009 0.000 1.048 243 S CB 0.260 63.535 63.200 0.125 0.000 0.900 243 S HN 0.603 nan 8.310 nan 0.000 0.505 244 F N 2.481 122.453 119.950 0.037 0.000 2.647 244 F HA 0.309 4.838 4.527 0.004 0.000 0.300 244 F C 2.072 177.885 175.800 0.021 0.000 1.106 244 F CA -0.640 57.369 58.000 0.015 0.000 1.313 244 F CB -1.046 37.961 39.000 0.012 0.000 1.007 244 F HN 0.483 nan 8.300 nan 0.000 0.536 245 S N 0.444 116.255 115.700 0.186 0.000 2.442 245 S HA -0.178 4.296 4.470 0.005 0.000 0.236 245 S C 1.878 176.523 174.600 0.075 0.000 1.007 245 S CA 1.457 59.722 58.200 0.108 0.000 0.965 245 S CB -0.264 62.978 63.200 0.071 0.000 0.773 245 S HN 0.539 nan 8.310 nan 0.000 0.504 246 D N 1.662 122.111 120.400 0.082 0.000 2.144 246 D HA -0.096 4.547 4.640 0.005 0.000 0.200 246 D C 1.846 178.160 176.300 0.023 0.000 0.978 246 D CA 1.498 55.526 54.000 0.047 0.000 0.833 246 D CB -0.600 40.228 40.800 0.047 0.000 0.961 246 D HN 0.514 nan 8.370 nan 0.000 0.470 247 V N -2.774 117.157 119.914 0.028 0.000 3.621 247 V HA 0.339 4.462 4.120 0.005 0.000 0.263 247 V C 0.891 176.962 176.094 -0.039 0.000 1.272 247 V CA -0.196 62.096 62.300 -0.012 0.000 1.080 247 V CB -0.171 31.634 31.823 -0.031 0.000 0.816 247 V HN 0.046 nan 8.190 nan 0.000 0.451 248 L N 2.341 123.566 121.223 0.004 0.000 2.481 248 L HA 0.464 4.807 4.340 0.005 0.000 0.255 248 L C -1.846 175.031 176.870 0.011 0.000 1.192 248 L CA -1.098 53.730 54.840 -0.019 0.000 0.924 248 L CB 2.348 44.460 42.059 0.089 0.000 1.179 248 L HN 0.021 nan 8.230 nan 0.000 0.491 249 P HA -0.060 nan 4.420 nan 0.000 0.233 249 P C 0.016 177.349 177.300 0.054 0.000 1.167 249 P CA 0.332 63.445 63.100 0.022 0.000 0.770 249 P CB 0.099 31.818 31.700 0.031 0.000 0.837 250 N N 2.689 121.430 118.700 0.069 0.000 2.411 250 N HA -0.041 4.703 4.740 0.005 0.000 0.265 250 N C 1.029 176.548 175.510 0.015 0.000 1.266 250 N CA 0.468 53.565 53.050 0.079 0.000 0.889 250 N CB -0.111 38.483 38.487 0.179 0.000 1.069 250 N HN 0.328 nan 8.380 nan 0.000 0.476 251 N N 1.254 119.898 118.700 -0.095 0.000 2.143 251 N HA 0.092 4.836 4.740 0.005 0.000 0.222 251 N C -0.176 175.208 175.510 -0.209 0.000 1.264 251 N CA 0.004 52.988 53.050 -0.110 0.000 0.897 251 N CB 0.953 39.390 38.487 -0.084 0.000 1.092 251 N HN 0.305 nan 8.380 nan 0.000 0.516 252 R N -0.457 119.795 120.500 -0.413 0.000 2.799 252 R HA 0.843 5.186 4.340 0.005 0.000 0.270 252 R C -1.508 174.477 176.300 -0.525 0.000 1.010 252 R CA -0.789 55.008 56.100 -0.505 0.000 0.916 252 R CB 2.252 32.112 30.300 -0.733 0.000 1.228 252 R HN 0.144 nan 8.270 nan 0.000 0.469 253 A N 0.669 123.394 122.820 -0.158 0.000 2.556 253 A HA 0.726 5.050 4.320 0.005 0.000 0.294 253 A C -1.696 175.982 177.584 0.156 0.000 1.091 253 A CA -0.651 51.423 52.037 0.063 0.000 0.704 253 A CB 2.266 21.400 19.000 0.224 0.000 1.300 253 A HN 0.361 nan 8.150 nan 0.000 0.406 254 V N 0.645 120.610 119.914 0.084 0.000 2.577 254 V HA 0.804 4.927 4.120 0.005 0.000 0.303 254 V C -0.225 175.760 176.094 -0.181 0.000 1.042 254 V CA 0.255 62.475 62.300 -0.133 0.000 0.872 254 V CB 1.374 33.009 31.823 -0.314 0.000 0.998 254 V HN 1.932 nan 8.190 nan 0.000 0.423 255 A N 6.822 129.559 122.820 -0.138 0.000 2.380 255 A HA 0.993 5.317 4.320 0.005 0.000 0.315 255 A C -1.379 176.154 177.584 -0.087 0.000 1.101 255 A CA -0.680 51.295 52.037 -0.103 0.000 0.771 255 A CB 1.663 20.765 19.000 0.170 0.000 1.287 255 A HN 0.900 nan 8.150 nan 0.000 0.436 256 L N 0.307 121.479 121.223 -0.086 0.000 2.409 256 L HA 0.622 4.965 4.340 0.005 0.000 0.255 256 L C -0.336 176.537 176.870 0.005 0.000 1.027 256 L CA -0.712 54.097 54.840 -0.050 0.000 0.834 256 L CB 2.542 44.545 42.059 -0.095 0.000 1.426 256 L HN 0.795 nan 8.230 nan 0.000 0.411 257 R N 1.109 121.620 120.500 0.018 0.000 2.358 257 R HA 0.557 4.900 4.340 0.005 0.000 0.309 257 R C -1.494 174.813 176.300 0.012 0.000 1.026 257 R CA -0.482 55.642 56.100 0.040 0.000 0.909 257 R CB 1.852 32.188 30.300 0.060 0.000 1.153 257 R HN 0.214 nan 8.270 nan 0.000 0.515 258 V N 5.102 125.015 119.914 -0.001 0.000 2.357 258 V HA 0.320 4.443 4.120 0.005 0.000 0.284 258 V C -2.163 173.920 176.094 -0.019 0.000 1.018 258 V CA -2.422 59.865 62.300 -0.021 0.000 0.841 258 V CB 1.765 33.561 31.823 -0.045 0.000 0.991 258 V HN 0.549 nan 8.190 nan 0.000 0.437 259 P HA 0.245 nan 4.420 nan 0.000 0.271 259 P C -0.338 176.934 177.300 -0.046 0.000 1.216 259 P CA -0.319 62.764 63.100 -0.029 0.000 0.776 259 P CB 0.579 32.264 31.700 -0.026 0.000 0.881 260 R N 1.939 122.403 120.500 -0.061 0.000 2.438 260 R HA 0.042 4.385 4.340 0.005 0.000 0.287 260 R C 1.571 177.820 176.300 -0.086 0.000 1.077 260 R CA -0.038 56.014 56.100 -0.080 0.000 1.034 260 R CB 0.186 30.425 30.300 -0.101 0.000 0.993 260 R HN 0.548 nan 8.270 nan 0.000 0.459 261 E N 2.077 122.229 120.200 -0.080 0.000 2.085 261 E HA -0.240 4.114 4.350 0.005 0.000 0.194 261 E C -0.123 176.417 176.600 -0.099 0.000 0.994 261 E CA 1.157 57.511 56.400 -0.077 0.000 0.801 261 E CB 0.158 29.819 29.700 -0.066 0.000 0.743 261 E HN 0.329 nan 8.360 nan 0.000 0.453 262 N N 0.552 119.178 118.700 -0.123 0.000 2.518 262 N HA 0.033 4.777 4.740 0.005 0.000 0.254 262 N C -0.698 174.667 175.510 -0.241 0.000 0.979 262 N CA -0.234 52.715 53.050 -0.168 0.000 0.930 262 N CB 1.297 39.695 38.487 -0.147 0.000 1.152 262 N HN -0.083 nan 8.380 nan 0.000 0.505 263 D N 1.971 122.181 120.400 -0.315 0.000 2.133 263 D HA -0.168 4.475 4.640 0.005 0.000 0.195 263 D C 0.981 176.788 176.300 -0.822 0.000 0.997 263 D CA 1.453 55.172 54.000 -0.467 0.000 0.840 263 D CB 0.304 40.820 40.800 -0.473 0.000 0.947 263 D HN 0.645 nan 8.370 nan 0.000 0.452 264 E N 0.214 119.863 120.200 -0.918 0.000 2.209 264 E HA -0.125 4.228 4.350 0.005 0.000 0.196 264 E C 0.339 176.723 176.600 -0.360 0.000 0.993 264 E CA 0.709 56.587 56.400 -0.869 0.000 0.819 264 E CB -0.017 29.402 29.700 -0.467 0.000 0.745 264 E HN 0.098 nan 8.360 nan 0.000 0.477 265 D N 0.440 120.683 120.400 -0.261 0.000 2.558 265 D HA 0.064 4.707 4.640 0.005 0.000 0.221 265 D C -0.981 175.255 176.300 -0.107 0.000 1.143 265 D CA 0.077 53.994 54.000 -0.139 0.000 1.010 265 D CB -0.251 40.477 40.800 -0.121 0.000 1.068 265 D HN 0.017 nan 8.370 nan 0.000 0.511 266 M N 3.179 122.748 119.600 -0.052 0.000 2.134 266 M HA 0.356 4.839 4.480 0.005 0.000 0.310 266 M C -0.681 175.596 176.300 -0.038 0.000 0.966 266 M CA -0.733 54.561 55.300 -0.009 0.000 0.922 266 M CB 1.215 33.898 32.600 0.137 0.000 1.537 266 M HN -0.051 nan 8.290 nan 0.000 0.424 267 R N 5.532 125.936 120.500 -0.161 0.000 2.390 267 R HA 0.319 4.663 4.340 0.005 0.000 0.291 267 R C -2.046 174.104 176.300 -0.249 0.000 1.070 267 R CA -1.226 54.654 56.100 -0.366 0.000 1.014 267 R CB 0.451 30.224 30.300 -0.879 0.000 1.007 267 R HN 0.400 nan 8.270 nan 0.000 0.466 268 P HA 0.055 nan 4.420 nan 0.000 0.220 268 P C -1.669 175.770 177.300 0.232 0.000 1.793 268 P CA 0.028 63.189 63.100 0.102 0.000 0.917 268 P CB -0.133 31.616 31.700 0.081 0.000 1.755 269 Y N -4.471 115.987 120.300 0.263 0.000 2.662 269 Y HA 0.524 5.077 4.550 0.005 0.000 0.334 269 Y C -0.577 175.507 175.900 0.307 0.000 1.185 269 Y CA -1.344 56.911 58.100 0.258 0.000 1.074 269 Y CB 0.008 38.558 38.460 0.151 0.000 1.330 269 Y HN -0.372 nan 8.280 nan 0.000 0.458 270 T N 1.864 116.708 114.554 0.484 0.000 2.910 270 T HA 0.501 4.854 4.350 0.005 0.000 0.293 270 T C -0.467 174.378 174.700 0.241 0.000 1.015 270 T CA -0.209 62.059 62.100 0.280 0.000 1.094 270 T CB 0.885 69.920 68.868 0.279 0.000 0.968 270 T HN 0.672 nan 8.240 nan 0.000 0.521 271 T N 2.445 117.101 114.554 0.170 0.000 2.779 271 T HA 0.619 4.972 4.350 0.005 0.000 0.280 271 T C -0.326 174.449 174.700 0.125 0.000 0.987 271 T CA -0.654 61.506 62.100 0.100 0.000 0.966 271 T CB 1.251 70.184 68.868 0.108 0.000 0.933 271 T HN 0.671 nan 8.240 nan 0.000 0.442 272 A N 3.133 125.937 122.820 -0.027 0.000 2.267 272 A HA 0.652 4.975 4.320 0.005 0.000 0.315 272 A C 0.188 178.018 177.584 0.409 0.000 1.297 272 A CA -0.668 51.500 52.037 0.218 0.000 0.865 272 A CB 0.305 19.156 19.000 -0.248 0.000 1.165 272 A HN 0.700 nan 8.150 nan 0.000 0.513 273 T N 2.435 117.237 114.554 0.414 0.000 2.770 273 T HA 0.566 4.919 4.350 0.005 0.000 0.283 273 T C 0.404 175.129 174.700 0.043 0.000 0.988 273 T CA -0.011 62.199 62.100 0.184 0.000 0.957 273 T CB 1.384 70.282 68.868 0.049 0.000 0.930 273 T HN 0.991 nan 8.240 nan 0.000 0.443 274 A N 5.555 128.131 122.820 -0.406 0.000 2.488 274 A HA 0.583 4.907 4.320 0.005 0.000 0.249 274 A C 0.390 177.858 177.584 -0.193 0.000 1.083 274 A CA -0.221 51.456 52.037 -0.600 0.000 0.768 274 A CB -0.015 18.212 19.000 -1.288 0.000 1.017 274 A HN 0.718 nan 8.150 nan 0.000 0.496 275 M N 1.528 121.145 119.600 0.027 0.000 2.768 275 M HA 0.278 4.762 4.480 0.005 0.000 0.274 275 M C 1.702 178.129 176.300 0.212 0.000 1.076 275 M CA 0.019 55.291 55.300 -0.047 0.000 0.928 275 M CB 0.575 32.925 32.600 -0.416 0.000 1.596 275 M HN 0.890 nan 8.290 nan 0.000 0.546 276 S N -0.228 115.550 115.700 0.130 0.000 2.461 276 S HA 0.181 4.655 4.470 0.005 0.000 0.228 276 S C 0.888 175.547 174.600 0.098 0.000 1.005 276 S CA 0.715 59.042 58.200 0.212 0.000 0.942 276 S CB -0.119 63.154 63.200 0.122 0.000 0.776 276 S HN 0.722 nan 8.310 nan 0.000 0.514 277 A N -0.428 122.329 122.820 -0.106 0.000 2.573 277 A HA 0.740 5.063 4.320 0.005 0.000 0.269 277 A C 0.578 177.461 177.584 -1.168 0.000 0.901 277 A CA -0.077 51.508 52.037 -0.754 0.000 1.066 277 A CB -0.052 18.807 19.000 -0.236 0.000 1.221 277 A HN 1.166 nan 8.150 nan 0.000 0.483 278 G N -0.619 107.733 108.800 -0.748 0.000 2.441 278 G HA2 0.377 4.340 3.960 0.005 0.000 0.222 278 G HA3 0.377 4.340 3.960 0.005 0.000 0.222 278 G C -1.346 173.814 174.900 0.432 0.000 1.254 278 G CA 0.116 45.158 45.100 -0.098 0.000 0.959 278 G HN 1.286 nan 8.290 nan 0.000 0.474 279 W N -0.813 120.715 121.300 0.380 0.000 3.074 279 W HA 0.765 5.428 4.660 0.005 0.000 0.332 279 W C -1.357 175.331 176.519 0.282 0.000 1.253 279 W CA -1.406 56.087 57.345 0.245 0.000 1.180 279 W CB 1.214 30.881 29.460 0.344 0.000 1.445 279 W HN 0.870 nan 8.180 nan 0.000 0.573 280 M N 3.158 122.896 119.600 0.230 0.000 2.393 280 M HA 0.520 5.003 4.480 0.005 0.000 0.316 280 M C -1.520 174.941 176.300 0.267 0.000 1.087 280 M CA -0.512 54.752 55.300 -0.060 0.000 0.937 280 M CB 2.439 34.901 32.600 -0.231 0.000 1.668 280 M HN 0.537 nan 8.290 nan 0.000 0.438 281 W N 3.336 124.681 121.300 0.074 0.000 2.449 281 W HA 0.781 5.445 4.660 0.006 0.000 0.331 281 W C -1.789 174.783 176.519 0.088 0.000 1.119 281 W CA -0.559 56.926 57.345 0.233 0.000 1.240 281 W CB 0.741 30.366 29.460 0.275 0.000 1.251 281 W HN 0.587 nan 8.180 nan 0.000 0.576 282 T N 5.118 119.862 114.554 0.318 0.000 2.881 282 T HA 0.501 4.854 4.350 0.005 0.000 0.291 282 T C -0.777 174.010 174.700 0.146 0.000 0.990 282 T CA -0.490 61.703 62.100 0.155 0.000 0.976 282 T CB 0.616 69.502 68.868 0.030 0.000 0.970 282 T HN 0.422 nan 8.240 nan 0.000 0.438 283 I N 5.220 125.858 120.570 0.114 0.000 2.466 283 I HA 0.299 4.472 4.170 0.005 0.000 0.279 283 I C -2.557 173.429 176.117 -0.218 0.000 1.033 283 I CA -2.575 58.621 61.300 -0.174 0.000 1.123 283 I CB 2.231 40.201 38.000 -0.051 0.000 1.237 283 I HN 0.269 nan 8.210 nan 0.000 0.460 284 P HA 0.265 nan 4.420 nan 0.000 0.276 284 P C -0.525 176.758 177.300 -0.030 0.000 1.264 284 P CA 0.095 63.114 63.100 -0.135 0.000 0.769 284 P CB 0.547 32.175 31.700 -0.120 0.000 0.840 285 L N 2.683 123.933 121.223 0.046 0.000 2.440 285 L HA 0.401 4.745 4.340 0.005 0.000 0.262 285 L C 1.677 178.655 176.870 0.179 0.000 1.072 285 L CA -0.833 54.092 54.840 0.141 0.000 0.798 285 L CB 0.296 42.444 42.059 0.149 0.000 1.307 285 L HN 0.252 nan 8.230 nan 0.000 0.475 286 F N 0.290 120.281 119.950 0.068 0.000 2.126 286 F HA -0.194 4.336 4.527 0.005 0.000 0.299 286 F C 2.048 177.928 175.800 0.134 0.000 1.096 286 F CA 1.750 59.794 58.000 0.074 0.000 1.255 286 F CB 0.213 39.202 39.000 -0.019 0.000 0.997 286 F HN 0.374 nan 8.300 nan 0.000 0.479 287 K N -0.624 119.823 120.400 0.079 0.000 2.348 287 K HA 0.148 4.471 4.320 0.005 0.000 0.194 287 K C -0.039 176.555 176.600 -0.010 0.000 1.052 287 K CA 0.086 56.371 56.287 -0.003 0.000 1.004 287 K CB 0.512 33.058 32.500 0.077 0.000 0.873 287 K HN 0.284 nan 8.250 nan 0.000 0.523 288 R N -0.614 119.899 120.500 0.020 0.000 2.747 288 R HA 0.334 4.677 4.340 0.005 0.000 0.272 288 R C -1.841 174.469 176.300 0.017 0.000 1.032 288 R CA -0.986 55.120 56.100 0.011 0.000 0.896 288 R CB 0.648 30.966 30.300 0.031 0.000 1.253 288 R HN -0.299 nan 8.270 nan 0.000 0.461 289 D N -0.459 119.944 120.400 0.005 0.000 2.229 289 D HA 0.451 5.095 4.640 0.005 0.000 0.249 289 D C -0.394 175.939 176.300 0.055 0.000 1.027 289 D CA -0.052 53.953 54.000 0.009 0.000 0.923 289 D CB 1.772 42.559 40.800 -0.023 0.000 1.174 289 D HN 0.683 nan 8.370 nan 0.000 0.443 290 G N 1.108 109.975 108.800 0.111 0.000 2.356 290 G HA2 0.460 4.424 3.960 0.005 0.000 0.322 290 G HA3 0.460 4.424 3.960 0.005 0.000 0.322 290 G C -0.349 174.683 174.900 0.220 0.000 1.125 290 G CA -0.475 44.766 45.100 0.235 0.000 0.885 290 G HN 0.308 nan 8.290 nan 0.000 0.467 291 N N -0.079 118.622 118.700 0.002 0.000 2.235 291 N HA 0.723 5.466 4.740 0.005 0.000 0.293 291 N C -0.487 174.386 175.510 -1.062 0.000 1.083 291 N CA -0.340 52.410 53.050 -0.501 0.000 0.801 291 N CB 2.611 40.919 38.487 -0.297 0.000 1.559 291 N HN 0.831 nan 8.380 nan 0.000 0.472 292 G N 0.339 107.970 108.800 -1.948 0.000 2.703 292 G HA2 0.348 4.312 3.960 0.005 0.000 0.294 292 G HA3 0.348 4.312 3.960 0.005 0.000 0.294 292 G C -2.368 171.884 174.900 -1.079 0.000 1.451 292 G CA -0.293 43.673 45.100 -1.890 0.000 0.869 292 G HN 0.308 nan 8.290 nan 0.000 0.516 293 Y N 2.116 122.019 120.300 -0.661 0.000 2.334 293 Y HA 0.604 5.157 4.550 0.005 0.000 0.336 293 Y C -0.519 175.278 175.900 -0.172 0.000 0.960 293 Y CA -1.681 56.195 58.100 -0.374 0.000 1.164 293 Y CB 1.516 39.828 38.460 -0.246 0.000 1.155 293 Y HN 0.322 nan 8.280 nan 0.000 0.478 294 V N 9.407 129.255 119.914 -0.109 0.000 2.406 294 V HA 0.313 4.436 4.120 0.005 0.000 0.272 294 V C -0.697 175.339 176.094 -0.097 0.000 1.043 294 V CA -0.304 61.893 62.300 -0.170 0.000 0.915 294 V CB 0.003 31.603 31.823 -0.372 0.000 0.988 294 V HN 0.684 nan 8.190 nan 0.000 0.466 295 Y N 2.186 122.330 120.300 -0.260 0.000 2.677 295 Y HA 0.789 5.343 4.550 0.006 0.000 0.334 295 Y C -0.334 175.509 175.900 -0.094 0.000 1.154 295 Y CA -1.267 56.641 58.100 -0.321 0.000 1.070 295 Y CB 1.793 39.807 38.460 -0.744 0.000 1.294 295 Y HN 0.381 nan 8.280 nan 0.000 0.475 296 S N 0.660 116.422 115.700 0.104 0.000 2.437 296 S HA 0.222 4.696 4.470 0.005 0.000 0.305 296 S C 0.003 174.763 174.600 0.266 0.000 1.109 296 S CA -0.346 57.951 58.200 0.161 0.000 1.099 296 S CB 0.499 63.933 63.200 0.390 0.000 1.004 296 S HN 0.814 nan 8.310 nan 0.000 0.475 297 D N 3.050 123.528 120.400 0.129 0.000 2.363 297 D HA -0.072 4.571 4.640 0.005 0.000 0.226 297 D C 1.076 177.412 176.300 0.060 0.000 1.020 297 D CA 0.380 54.479 54.000 0.166 0.000 0.892 297 D CB -0.087 40.774 40.800 0.102 0.000 0.900 297 D HN 0.761 nan 8.370 nan 0.000 0.531 298 E N -0.863 119.346 120.200 0.015 0.000 2.208 298 E HA -0.109 4.244 4.350 0.005 0.000 0.193 298 E C 0.664 177.031 176.600 -0.388 0.000 0.988 298 E CA 0.633 56.900 56.400 -0.221 0.000 0.828 298 E CB -0.011 29.480 29.700 -0.348 0.000 0.763 298 E HN 0.339 nan 8.360 nan 0.000 0.478 299 F N -0.114 119.887 119.950 0.086 0.000 2.694 299 F HA 0.368 4.898 4.527 0.005 0.000 0.292 299 F C 0.885 176.707 175.800 0.037 0.000 1.121 299 F CA 0.119 58.170 58.000 0.084 0.000 1.352 299 F CB 0.998 40.099 39.000 0.168 0.000 1.107 299 F HN -0.108 nan 8.300 nan 0.000 0.597 300 I N -0.354 120.311 120.570 0.158 0.000 2.775 300 I HA 0.262 4.435 4.170 0.005 0.000 0.295 300 I C -0.398 175.714 176.117 -0.010 0.000 1.287 300 I CA -0.812 60.504 61.300 0.027 0.000 1.029 300 I CB 1.677 39.630 38.000 -0.080 0.000 1.282 300 I HN -0.059 nan 8.210 nan 0.000 0.426 301 S N 5.809 121.477 115.700 -0.054 0.000 2.603 301 S HA 0.457 4.930 4.470 0.005 0.000 0.268 301 S C -2.113 172.416 174.600 -0.119 0.000 1.317 301 S CA -0.838 57.338 58.200 -0.039 0.000 1.012 301 S CB 1.268 64.445 63.200 -0.038 0.000 0.926 301 S HN 0.496 nan 8.310 nan 0.000 0.539 302 P HA -0.092 nan 4.420 nan 0.000 0.216 302 P C 0.927 178.214 177.300 -0.023 0.000 1.150 302 P CA 1.350 64.452 63.100 0.005 0.000 0.843 302 P CB -0.007 31.689 31.700 -0.007 0.000 0.787 303 E N -0.330 119.838 120.200 -0.055 0.000 2.072 303 E HA -0.153 4.200 4.350 0.005 0.000 0.190 303 E C 1.960 178.533 176.600 -0.045 0.000 0.982 303 E CA 1.010 57.395 56.400 -0.024 0.000 0.803 303 E CB -0.712 28.969 29.700 -0.031 0.000 0.755 303 E HN 0.388 nan 8.360 nan 0.000 0.453 304 E N 0.598 120.750 120.200 -0.081 0.000 2.085 304 E HA -0.231 4.122 4.350 0.005 0.000 0.194 304 E C 2.079 178.617 176.600 -0.105 0.000 0.994 304 E CA 1.113 57.467 56.400 -0.078 0.000 0.801 304 E CB -0.209 29.449 29.700 -0.071 0.000 0.743 304 E HN 0.294 nan 8.360 nan 0.000 0.453 305 A N 1.340 123.998 122.820 -0.270 0.000 1.877 305 A HA -0.258 4.066 4.320 0.005 0.000 0.216 305 A C 2.080 179.619 177.584 -0.075 0.000 1.186 305 A CA 1.596 53.416 52.037 -0.361 0.000 0.620 305 A CB -0.483 17.715 19.000 -1.336 0.000 0.822 305 A HN 0.253 nan 8.150 nan 0.000 0.443 306 E N -0.299 119.858 120.200 -0.072 0.000 2.058 306 E HA -0.237 4.116 4.350 0.005 0.000 0.194 306 E C 2.313 178.904 176.600 -0.016 0.000 0.997 306 E CA 1.238 57.628 56.400 -0.017 0.000 0.801 306 E CB -0.118 29.628 29.700 0.077 0.000 0.746 306 E HN 0.559 nan 8.360 nan 0.000 0.450 307 R N 0.220 120.712 120.500 -0.014 0.000 2.081 307 R HA -0.152 4.191 4.340 0.005 0.000 0.235 307 R C 2.462 178.746 176.300 -0.027 0.000 1.131 307 R CA 1.461 57.550 56.100 -0.019 0.000 0.960 307 R CB -0.320 29.970 30.300 -0.017 0.000 0.856 307 R HN 0.318 nan 8.270 nan 0.000 0.436 308 E N 0.754 120.946 120.200 -0.013 0.000 2.077 308 E HA -0.208 4.145 4.350 0.005 0.000 0.193 308 E C 1.963 178.499 176.600 -0.107 0.000 0.989 308 E CA 0.900 57.275 56.400 -0.041 0.000 0.800 308 E CB 0.042 29.752 29.700 0.016 0.000 0.746 308 E HN 0.089 nan 8.360 nan 0.000 0.452 309 L N 1.218 122.398 121.223 -0.071 0.000 2.005 309 L HA -0.137 4.206 4.340 0.005 0.000 0.207 309 L C 2.281 179.077 176.870 -0.123 0.000 1.072 309 L CA 1.715 56.474 54.840 -0.135 0.000 0.744 309 L CB -0.351 41.653 42.059 -0.091 0.000 0.895 309 L HN -0.024 nan 8.230 nan 0.000 0.433 310 R N -0.826 119.623 120.500 -0.086 0.000 2.091 310 R HA -0.133 4.210 4.340 0.005 0.000 0.238 310 R C 2.237 178.494 176.300 -0.071 0.000 1.136 310 R CA 1.559 57.614 56.100 -0.074 0.000 0.959 310 R CB -0.631 29.639 30.300 -0.051 0.000 0.856 310 R HN 0.405 nan 8.270 nan 0.000 0.437 311 S N -0.155 115.503 115.700 -0.069 0.000 2.399 311 S HA -0.100 4.373 4.470 0.005 0.000 0.231 311 S C 1.818 176.373 174.600 -0.075 0.000 1.022 311 S CA 1.683 59.846 58.200 -0.063 0.000 0.983 311 S CB -0.066 63.100 63.200 -0.058 0.000 0.803 311 S HN 0.418 nan 8.310 nan 0.000 0.480 312 T N 1.127 115.622 114.554 -0.100 0.000 2.939 312 T HA 0.033 4.386 4.350 0.005 0.000 0.254 312 T C 1.904 176.544 174.700 -0.099 0.000 1.041 312 T CA 1.332 63.367 62.100 -0.108 0.000 1.142 312 T CB -0.045 68.733 68.868 -0.150 0.000 0.874 312 T HN 0.450 nan 8.240 nan 0.000 0.452 313 V N -2.267 117.583 119.914 -0.107 0.000 3.612 313 V HA 0.792 4.915 4.120 0.005 0.000 0.268 313 V C 0.881 176.926 176.094 -0.081 0.000 1.365 313 V CA 0.130 62.370 62.300 -0.099 0.000 1.044 313 V CB 0.085 31.834 31.823 -0.122 0.000 0.820 313 V HN 0.303 nan 8.190 nan 0.000 0.444 314 A N 0.794 123.569 122.820 -0.075 0.000 3.292 314 A HA 0.705 5.028 4.320 0.005 0.000 0.231 314 A C -2.870 174.684 177.584 -0.050 0.000 0.952 314 A CA -1.021 50.980 52.037 -0.060 0.000 1.044 314 A CB -0.117 18.847 19.000 -0.059 0.000 1.236 314 A HN 0.372 nan 8.150 nan 0.000 0.525 315 P HA 0.262 nan 4.420 nan 0.000 0.261 315 P C 1.243 178.524 177.300 -0.032 0.000 1.183 315 P CA 2.309 65.385 63.100 -0.039 0.000 0.761 315 P CB 0.660 32.337 31.700 -0.038 0.000 0.785 316 G N 3.216 111.999 108.800 -0.027 0.000 2.184 316 G HA2 -0.307 3.656 3.960 0.005 0.000 0.264 316 G HA3 -0.307 3.656 3.960 0.005 0.000 0.264 316 G C 0.485 175.373 174.900 -0.020 0.000 0.975 316 G CA -0.321 44.766 45.100 -0.022 0.000 0.642 316 G HN 0.577 nan 8.290 nan 0.000 0.536 317 R N 0.771 121.257 120.500 -0.023 0.000 4.231 317 R HA 0.204 4.548 4.340 0.005 0.000 0.250 317 R C 0.126 176.416 176.300 -0.017 0.000 1.600 317 R CA -0.266 55.821 56.100 -0.021 0.000 1.523 317 R CB 0.159 30.443 30.300 -0.026 0.000 1.422 317 R HN 0.185 nan 8.270 nan 0.000 0.759 318 D N 1.068 121.461 120.400 -0.012 0.000 2.363 318 D HA -0.120 4.524 4.640 0.005 0.000 0.220 318 D C 1.272 177.570 176.300 -0.002 0.000 0.994 318 D CA 0.828 54.824 54.000 -0.007 0.000 0.890 318 D CB 0.247 41.044 40.800 -0.005 0.000 0.906 318 D HN 0.475 nan 8.370 nan 0.000 0.530 319 D N 0.333 120.732 120.400 -0.003 0.000 2.310 319 D HA -0.147 4.497 4.640 0.005 0.000 0.212 319 D C 0.779 177.081 176.300 0.003 0.000 0.965 319 D CA 0.203 54.204 54.000 0.001 0.000 0.879 319 D CB -0.084 40.715 40.800 -0.001 0.000 0.921 319 D HN 0.229 nan 8.370 nan 0.000 0.510 320 L N 1.518 122.740 121.223 -0.002 0.000 2.278 320 L HA 0.182 4.525 4.340 0.005 0.000 0.287 320 L C 0.665 177.536 176.870 0.001 0.000 1.072 320 L CA -0.428 54.411 54.840 -0.002 0.000 0.819 320 L CB 0.960 43.011 42.059 -0.013 0.000 1.176 320 L HN -0.013 nan 8.230 nan 0.000 0.435 321 E N 3.113 123.320 120.200 0.011 0.000 2.316 321 E HA 0.400 4.754 4.350 0.005 0.000 0.275 321 E C -0.527 176.078 176.600 0.010 0.000 1.029 321 E CA -0.621 55.790 56.400 0.019 0.000 0.871 321 E CB 1.250 30.968 29.700 0.030 0.000 1.022 321 E HN 0.665 nan 8.360 nan 0.000 0.418 322 A N 4.555 127.378 122.820 0.006 0.000 2.327 322 A HA 0.229 4.553 4.320 0.005 0.000 0.283 322 A C -0.257 177.313 177.584 -0.023 0.000 1.127 322 A CA -0.672 51.336 52.037 -0.049 0.000 0.810 322 A CB 0.664 19.603 19.000 -0.101 0.000 1.066 322 A HN 0.691 nan 8.150 nan 0.000 0.492 323 N N 1.489 120.157 118.700 -0.054 0.000 2.476 323 N HA 0.168 4.911 4.740 0.005 0.000 0.257 323 N C -1.056 174.438 175.510 -0.026 0.000 0.970 323 N CA -0.270 52.792 53.050 0.020 0.000 0.938 323 N CB 0.293 38.819 38.487 0.065 0.000 1.144 323 N HN 0.625 nan 8.380 nan 0.000 0.500 324 H N 4.110 123.225 119.070 0.076 0.000 2.620 324 H HA 0.362 4.922 4.556 0.005 0.000 0.313 324 H C -0.124 175.255 175.328 0.087 0.000 1.075 324 H CA -0.009 56.090 56.048 0.085 0.000 1.397 324 H CB 1.227 31.030 29.762 0.068 0.000 1.446 324 H HN 0.468 nan 8.280 nan 0.000 0.493 325 I N 3.121 123.804 120.570 0.189 0.000 2.498 325 I HA 0.153 4.326 4.170 0.005 0.000 0.290 325 I C -0.123 176.042 176.117 0.081 0.000 1.032 325 I CA -0.690 60.700 61.300 0.151 0.000 1.073 325 I CB 2.235 40.345 38.000 0.184 0.000 1.251 325 I HN 0.354 nan 8.210 nan 0.000 0.426 326 Q N 6.328 126.148 119.800 0.034 0.000 2.296 326 Q HA 0.537 4.881 4.340 0.005 0.000 0.257 326 Q C -0.922 174.942 176.000 -0.227 0.000 0.942 326 Q CA -0.321 55.433 55.803 -0.081 0.000 0.939 326 Q CB 1.854 30.541 28.738 -0.085 0.000 1.198 326 Q HN 0.518 nan 8.270 nan 0.000 0.429 327 M N 1.977 121.412 119.600 -0.275 0.000 2.264 327 M HA 0.371 4.854 4.480 0.005 0.000 0.352 327 M C -0.112 175.794 176.300 -0.657 0.000 1.173 327 M CA -0.350 54.650 55.300 -0.500 0.000 1.075 327 M CB 1.412 34.038 32.600 0.042 0.000 1.621 327 M HN 0.346 nan 8.290 nan 0.000 0.457 328 R N 3.676 123.439 120.500 -1.229 0.000 2.230 328 R HA 0.403 4.747 4.340 0.005 0.000 0.337 328 R C -1.259 175.022 176.300 -0.033 0.000 1.063 328 R CA -0.358 55.379 56.100 -0.605 0.000 0.935 328 R CB 0.428 30.288 30.300 -0.733 0.000 1.121 328 R HN 0.643 nan 8.270 nan 0.000 0.486 329 I N 4.573 125.200 120.570 0.095 0.000 2.304 329 I HA 0.473 4.647 4.170 0.005 0.000 0.291 329 I C 0.906 177.044 176.117 0.035 0.000 1.018 329 I CA 0.186 61.593 61.300 0.179 0.000 1.260 329 I CB 0.699 38.779 38.000 0.133 0.000 1.390 329 I HN 0.960 nan 8.210 nan 0.000 0.475 330 G N 7.404 116.025 108.800 -0.298 0.000 2.347 330 G HA2 0.184 4.147 3.960 0.005 0.000 0.224 330 G HA3 0.184 4.147 3.960 0.005 0.000 0.224 330 G C -1.147 173.052 174.900 -1.168 0.000 1.318 330 G CA -0.828 43.305 45.100 -1.612 0.000 1.016 330 G HN 0.751 nan 8.290 nan 0.000 0.469 331 R N -0.591 118.995 120.500 -1.524 0.000 2.680 331 R HA 0.580 4.923 4.340 0.005 0.000 0.269 331 R C -1.084 174.684 176.300 -0.886 0.000 1.026 331 R CA -1.041 54.570 56.100 -0.815 0.000 0.889 331 R CB 0.873 30.985 30.300 -0.314 0.000 1.241 331 R HN 0.432 nan 8.270 nan 0.000 0.463 332 N N 1.547 120.079 118.700 -0.280 0.000 2.454 332 N HA -0.042 4.701 4.740 0.005 0.000 0.254 332 N C 0.521 175.967 175.510 -0.106 0.000 1.228 332 N CA 0.081 53.087 53.050 -0.074 0.000 0.900 332 N CB 0.936 39.484 38.487 0.101 0.000 1.089 332 N HN 0.620 nan 8.380 nan 0.000 0.449 333 E N 1.998 122.155 120.200 -0.072 0.000 2.097 333 E HA -0.136 4.218 4.350 0.005 0.000 0.196 333 E C 0.048 176.635 176.600 -0.022 0.000 1.000 333 E CA 1.567 57.940 56.400 -0.046 0.000 0.804 333 E CB 0.209 29.896 29.700 -0.022 0.000 0.740 333 E HN 0.493 nan 8.360 nan 0.000 0.454 334 R N -0.617 119.890 120.500 0.012 0.000 2.575 334 R HA 0.203 4.546 4.340 0.005 0.000 0.293 334 R C 0.779 177.135 176.300 0.094 0.000 0.983 334 R CA 0.139 56.268 56.100 0.048 0.000 0.887 334 R CB 1.519 31.849 30.300 0.050 0.000 1.184 334 R HN 0.026 nan 8.270 nan 0.000 0.445 335 T N -1.614 113.026 114.554 0.144 0.000 3.065 335 T HA 0.074 4.427 4.350 0.005 0.000 0.252 335 T C 0.199 175.055 174.700 0.259 0.000 1.099 335 T CA 0.059 62.264 62.100 0.175 0.000 1.063 335 T CB 0.355 69.323 68.868 0.167 0.000 0.948 335 T HN 0.457 nan 8.240 nan 0.000 0.506 336 W N 2.021 123.375 121.300 0.089 0.000 2.424 336 W HA 0.689 5.356 4.660 0.012 0.000 0.318 336 W C -1.993 174.503 176.519 -0.038 0.000 1.016 336 W CA -2.875 54.480 57.345 0.017 0.000 1.268 336 W CB 0.484 29.949 29.460 0.009 0.000 1.297 336 W HN 0.079 nan 8.180 nan 0.000 0.428 337 I N 8.118 128.888 120.570 0.333 0.000 2.466 337 I HA 0.191 4.365 4.170 0.005 0.000 0.289 337 I C 0.289 176.355 176.117 -0.084 0.000 1.026 337 I CA -0.519 60.829 61.300 0.081 0.000 1.078 337 I CB 1.625 39.626 38.000 0.001 0.000 1.249 337 I HN 0.447 nan 8.210 nan 0.000 0.429 338 N N 3.858 122.359 118.700 -0.331 0.000 1.222 338 N HA -0.297 4.446 4.740 0.005 0.000 0.134 338 N C 0.451 175.344 175.510 -1.028 0.000 0.787 338 N CA 1.945 54.338 53.050 -1.094 0.000 0.929 338 N CB -0.776 36.862 38.487 -1.416 0.000 1.170 338 N HN 0.888 nan 8.380 nan 0.000 0.541 339 N N 0.765 118.727 118.700 -1.229 0.000 2.327 339 N HA 0.218 4.961 4.740 0.005 0.000 0.231 339 N C -0.479 174.931 175.510 -0.167 0.000 1.130 339 N CA -0.151 52.478 53.050 -0.702 0.000 0.845 339 N CB -0.417 37.631 38.487 -0.732 0.000 1.073 339 N HN 0.565 nan 8.380 nan 0.000 0.496 340 C N 0.585 119.774 119.300 -0.184 0.000 2.441 340 C HA 0.724 5.187 4.460 0.005 0.000 0.318 340 C C -0.825 173.999 174.990 -0.276 0.000 1.222 340 C CA -0.378 58.550 59.018 -0.151 0.000 1.474 340 C CB 0.570 28.246 27.740 -0.107 0.000 2.125 340 C HN 0.168 nan 8.230 nan 0.000 0.479 341 V N 5.674 125.374 119.914 -0.356 0.000 2.487 341 V HA 0.725 4.848 4.120 0.005 0.000 0.298 341 V C 0.535 176.546 176.094 -0.138 0.000 1.028 341 V CA -0.342 61.742 62.300 -0.360 0.000 0.860 341 V CB 1.379 32.795 31.823 -0.678 0.000 0.991 341 V HN 1.156 nan 8.190 nan 0.000 0.427 342 A N 4.638 127.441 122.820 -0.028 0.000 2.328 342 A HA 0.797 5.120 4.320 0.005 0.000 0.284 342 A C -0.528 177.070 177.584 0.023 0.000 1.160 342 A CA -0.354 51.685 52.037 0.004 0.000 0.818 342 A CB 0.878 19.904 19.000 0.043 0.000 1.087 342 A HN 0.746 nan 8.150 nan 0.000 0.504 343 V N 2.399 122.313 119.914 -0.000 0.000 2.638 343 V HA 0.767 4.890 4.120 0.005 0.000 0.306 343 V C 0.747 176.843 176.094 0.003 0.000 1.052 343 V CA 0.681 62.985 62.300 0.007 0.000 0.885 343 V CB 0.871 32.680 31.823 -0.023 0.000 0.999 343 V HN 2.154 nan 8.190 nan 0.000 0.424 344 G N 3.238 112.062 108.800 0.039 0.000 2.484 344 G HA2 -0.180 3.784 3.960 0.005 0.000 0.225 344 G HA3 -0.180 3.784 3.960 0.005 0.000 0.225 344 G C 0.399 175.331 174.900 0.053 0.000 1.250 344 G CA -0.040 45.082 45.100 0.037 0.000 0.926 344 G HN 0.696 nan 8.290 nan 0.000 0.581 345 L N 1.599 122.779 121.223 -0.071 0.000 2.191 345 L HA -0.054 4.290 4.340 0.005 0.000 0.212 345 L C 3.264 180.142 176.870 0.014 0.000 1.103 345 L CA 2.290 57.045 54.840 -0.141 0.000 0.769 345 L CB -0.611 41.004 42.059 -0.740 0.000 0.908 345 L HN 0.791 nan 8.230 nan 0.000 0.438 346 S N -0.077 115.616 115.700 -0.012 0.000 2.423 346 S HA -0.118 4.356 4.470 0.005 0.000 0.231 346 S C 2.098 176.768 174.600 0.116 0.000 1.014 346 S CA 0.777 59.000 58.200 0.039 0.000 0.965 346 S CB -0.221 62.979 63.200 -0.001 0.000 0.785 346 S HN 0.367 nan 8.310 nan 0.000 0.495 347 A N 1.712 124.605 122.820 0.123 0.000 1.874 347 A HA 0.710 5.033 4.320 0.005 0.000 0.214 347 A C 1.113 178.819 177.584 0.203 0.000 1.189 347 A CA 0.930 53.049 52.037 0.137 0.000 0.615 347 A CB -0.529 18.520 19.000 0.082 0.000 0.830 347 A HN 1.420 nan 8.150 nan 0.000 0.443 348 A N -2.948 120.027 122.820 0.259 0.000 2.549 348 A HA 0.559 4.882 4.320 0.005 0.000 0.291 348 A C -1.628 176.243 177.584 0.478 0.000 1.034 348 A CA -0.229 51.970 52.037 0.269 0.000 0.655 348 A CB 0.238 19.220 19.000 -0.029 0.000 1.299 348 A HN 1.256 nan 8.150 nan 0.000 0.427 349 F N 0.060 120.188 119.950 0.297 0.000 2.669 349 F HA 0.565 5.095 4.527 0.005 0.000 0.315 349 F C -1.070 174.955 175.800 0.375 0.000 1.109 349 F CA -0.205 58.043 58.000 0.412 0.000 1.028 349 F CB 1.693 41.001 39.000 0.514 0.000 1.287 349 F HN 1.238 nan 8.300 nan 0.000 0.452 350 V N 1.933 121.671 119.914 -0.294 0.000 2.960 350 V HA 0.655 4.779 4.120 0.005 0.000 0.315 350 V C -0.407 175.216 176.094 -0.786 0.000 1.087 350 V CA -0.936 61.202 62.300 -0.270 0.000 0.982 350 V CB 1.618 33.526 31.823 0.141 0.000 1.039 350 V HN 0.909 nan 8.190 nan 0.000 0.437 351 E N 3.358 123.395 120.200 -0.271 0.000 2.436 351 E HA 0.125 4.478 4.350 0.005 0.000 0.262 351 E C -1.977 174.683 176.600 0.099 0.000 1.063 351 E CA -1.065 55.330 56.400 -0.008 0.000 0.944 351 E CB 0.326 30.240 29.700 0.357 0.000 0.950 351 E HN 0.625 nan 8.360 nan 0.000 0.444 352 P HA -0.020 nan 4.420 nan 0.000 0.258 352 P C 0.750 178.284 177.300 0.390 0.000 1.559 352 P CA -0.059 63.232 63.100 0.319 0.000 0.855 352 P CB -0.014 31.843 31.700 0.261 0.000 1.594 353 L N 0.477 121.842 121.223 0.236 0.000 2.191 353 L HA -0.068 4.275 4.340 0.005 0.000 0.212 353 L C 1.462 178.200 176.870 -0.220 0.000 1.103 353 L CA 1.990 56.633 54.840 -0.329 0.000 0.769 353 L CB -0.492 41.219 42.059 -0.579 0.000 0.908 353 L HN -0.078 nan 8.230 nan 0.000 0.438 354 E N -0.944 119.209 120.200 -0.079 0.000 2.734 354 E HA 0.218 4.571 4.350 0.005 0.000 0.211 354 E C -0.028 176.690 176.600 0.196 0.000 0.991 354 E CA 0.214 56.666 56.400 0.085 0.000 1.065 354 E CB 0.367 30.104 29.700 0.061 0.000 1.047 354 E HN 0.264 nan 8.360 nan 0.000 0.470 355 S N 0.730 116.509 115.700 0.132 0.000 3.527 355 S HA -0.148 4.325 4.470 0.005 0.000 0.409 355 S C 1.018 175.661 174.600 0.072 0.000 0.900 355 S CA 1.099 59.379 58.200 0.134 0.000 1.320 355 S CB -1.554 61.766 63.200 0.200 0.000 0.915 355 S HN 0.528 nan 8.310 nan 0.000 0.575 356 T N -3.062 111.457 114.554 -0.058 0.000 2.985 356 T HA 0.336 4.689 4.350 0.005 0.000 0.254 356 T C 1.968 176.383 174.700 -0.476 0.000 1.021 356 T CA 0.558 62.457 62.100 -0.335 0.000 0.957 356 T CB 0.224 68.739 68.868 -0.589 0.000 1.047 356 T HN 0.580 nan 8.240 nan 0.000 0.511 357 G N 2.263 111.007 108.800 -0.093 0.000 2.446 357 G HA2 -0.103 3.860 3.960 0.005 0.000 0.217 357 G HA3 -0.103 3.860 3.960 0.005 0.000 0.217 357 G C 1.346 176.318 174.900 0.120 0.000 1.168 357 G CA 0.871 46.061 45.100 0.149 0.000 0.771 357 G HN 0.547 nan 8.290 nan 0.000 0.551 358 I N -0.450 120.184 120.570 0.106 0.000 2.500 358 I HA 0.045 4.218 4.170 0.005 0.000 0.252 358 I C 2.313 178.485 176.117 0.092 0.000 1.142 358 I CA 0.286 61.645 61.300 0.098 0.000 1.451 358 I CB -0.140 37.952 38.000 0.153 0.000 1.093 358 I HN 0.202 nan 8.210 nan 0.000 0.430 359 F N 1.872 121.819 119.950 -0.006 0.000 2.095 359 F HA -0.298 4.232 4.527 0.005 0.000 0.298 359 F C 2.044 177.931 175.800 0.146 0.000 1.104 359 F CA 1.702 59.723 58.000 0.035 0.000 1.232 359 F CB -0.519 38.430 39.000 -0.086 0.000 0.987 359 F HN -0.071 nan 8.300 nan 0.000 0.475 360 F N 0.804 120.625 119.950 -0.215 0.000 2.161 360 F HA -0.179 4.352 4.527 0.007 0.000 0.300 360 F C 2.381 178.080 175.800 -0.168 0.000 1.089 360 F CA 1.149 58.995 58.000 -0.257 0.000 1.282 360 F CB -1.420 37.588 39.000 0.014 0.000 1.010 360 F HN 0.056 nan 8.300 nan 0.000 0.485 361 I N -0.390 120.230 120.570 0.084 0.000 2.142 361 I HA -0.325 3.848 4.170 0.005 0.000 0.240 361 I C 2.645 178.696 176.117 -0.110 0.000 1.078 361 I CA 1.573 62.864 61.300 -0.014 0.000 1.343 361 I CB -0.630 37.339 38.000 -0.052 0.000 1.046 361 I HN 0.149 nan 8.210 nan 0.000 0.405 362 Q N 0.215 119.922 119.800 -0.154 0.000 2.096 362 Q HA -0.327 4.017 4.340 0.005 0.000 0.204 362 Q C 2.265 178.173 176.000 -0.153 0.000 0.982 362 Q CA 2.169 57.859 55.803 -0.187 0.000 0.850 362 Q CB -0.159 28.527 28.738 -0.087 0.000 0.901 362 Q HN 0.545 nan 8.270 nan 0.000 0.422 363 H N -0.431 118.503 119.070 -0.227 0.000 2.357 363 H HA 0.033 4.592 4.556 0.005 0.000 0.301 363 H C 1.776 177.035 175.328 -0.116 0.000 1.082 363 H CA 1.750 57.689 56.048 -0.182 0.000 1.342 363 H CB -0.210 29.373 29.762 -0.297 0.000 1.389 363 H HN 0.390 nan 8.280 nan 0.000 0.511 364 A N 0.326 123.087 122.820 -0.099 0.000 1.940 364 A HA -0.145 4.178 4.320 0.005 0.000 0.219 364 A C 2.415 179.999 177.584 -0.001 0.000 1.176 364 A CA 1.859 53.879 52.037 -0.028 0.000 0.631 364 A CB -0.724 18.298 19.000 0.037 0.000 0.814 364 A HN 0.518 nan 8.150 nan 0.000 0.446 365 I N -1.205 119.276 120.570 -0.147 0.000 2.400 365 I HA -0.137 4.036 4.170 0.005 0.000 0.248 365 I C 2.392 178.295 176.117 -0.357 0.000 1.109 365 I CA 1.005 62.170 61.300 -0.225 0.000 1.425 365 I CB -0.339 37.459 38.000 -0.336 0.000 1.094 365 I HN 0.342 nan 8.210 nan 0.000 0.425 366 E N 0.540 120.444 120.200 -0.493 0.000 2.077 366 E HA -0.234 4.119 4.350 0.005 0.000 0.193 366 E C 2.134 178.654 176.600 -0.134 0.000 0.989 366 E CA 0.975 57.122 56.400 -0.422 0.000 0.800 366 E CB 0.034 29.529 29.700 -0.341 0.000 0.746 366 E HN 0.398 nan 8.360 nan 0.000 0.452 367 Q N 0.119 119.858 119.800 -0.102 0.000 2.245 367 Q HA -0.078 4.265 4.340 0.005 0.000 0.201 367 Q C 2.232 178.530 176.000 0.497 0.000 0.955 367 Q CA 0.488 56.397 55.803 0.176 0.000 0.870 367 Q CB -0.134 28.582 28.738 -0.037 0.000 0.945 367 Q HN 0.240 nan 8.270 nan 0.000 0.461 368 L N 0.051 121.481 121.223 0.344 0.000 2.046 368 L HA -0.110 4.233 4.340 0.005 0.000 0.208 368 L C 2.083 179.164 176.870 0.352 0.000 1.077 368 L CA 1.334 56.292 54.840 0.196 0.000 0.747 368 L CB -0.631 41.432 42.059 0.007 0.000 0.896 368 L HN -0.079 nan 8.230 nan 0.000 0.432 369 V N 0.110 120.178 119.914 0.256 0.000 2.343 369 V HA -0.260 3.863 4.120 0.005 0.000 0.247 369 V C 2.690 178.976 176.094 0.320 0.000 1.051 369 V CA 1.825 64.277 62.300 0.254 0.000 1.036 369 V CB -0.765 31.083 31.823 0.042 0.000 0.654 369 V HN 0.441 nan 8.190 nan 0.000 0.451 370 K N -0.260 120.289 120.400 0.249 0.000 2.097 370 K HA -0.142 4.182 4.320 0.005 0.000 0.206 370 K C 1.536 178.197 176.600 0.102 0.000 1.049 370 K CA 1.449 57.829 56.287 0.156 0.000 0.933 370 K CB -0.442 32.114 32.500 0.092 0.000 0.717 370 K HN 0.590 nan 8.250 nan 0.000 0.442 371 H N -1.133 118.104 119.070 0.278 0.000 2.507 371 H HA 0.166 4.724 4.556 0.004 0.000 0.294 371 H C -0.530 174.986 175.328 0.314 0.000 1.064 371 H CA -0.647 55.566 56.048 0.274 0.000 1.138 371 H CB -0.516 29.456 29.762 0.349 0.000 1.515 371 H HN -0.048 nan 8.280 nan 0.000 0.547 372 F N 4.087 124.178 119.950 0.234 0.000 2.608 372 F HA 0.095 4.626 4.527 0.006 0.000 0.380 372 F C -1.713 174.121 175.800 0.056 0.000 1.083 372 F CA -2.356 55.741 58.000 0.161 0.000 1.266 372 F CB 0.593 39.699 39.000 0.176 0.000 1.076 372 F HN 0.120 nan 8.300 nan 0.000 0.574 373 P HA 0.279 nan 4.420 nan 0.000 0.277 373 P C -0.330 176.690 177.300 -0.467 0.000 1.240 373 P CA -0.355 62.454 63.100 -0.485 0.000 0.798 373 P CB 1.163 32.251 31.700 -1.020 0.000 0.979 374 G N 0.914 109.508 108.800 -0.344 0.000 2.557 374 G HA2 0.226 4.189 3.960 0.005 0.000 0.302 374 G HA3 0.226 4.189 3.960 0.005 0.000 0.302 374 G C 0.768 175.470 174.900 -0.331 0.000 1.311 374 G CA -0.537 44.417 45.100 -0.244 0.000 1.030 374 G HN 0.577 nan 8.290 nan 0.000 0.509 375 E N -0.816 119.291 120.200 -0.156 0.000 2.331 375 E HA -0.147 4.206 4.350 0.005 0.000 0.199 375 E C 1.911 178.534 176.600 0.037 0.000 1.008 375 E CA 0.820 57.187 56.400 -0.055 0.000 0.843 375 E CB -0.006 29.703 29.700 0.014 0.000 0.761 375 E HN 0.434 nan 8.360 nan 0.000 0.507 376 R N -0.838 119.658 120.500 -0.006 0.000 2.246 376 R HA 0.016 4.359 4.340 0.005 0.000 0.199 376 R C -0.268 176.181 176.300 0.248 0.000 0.984 376 R CA 0.515 56.678 56.100 0.105 0.000 1.015 376 R CB -0.101 30.229 30.300 0.050 0.000 0.930 376 R HN 0.246 nan 8.270 nan 0.000 0.475 377 W N 1.293 122.647 121.300 0.090 0.000 4.849 377 W HA -0.240 4.421 4.660 0.002 0.000 0.358 377 W C -0.287 176.267 176.519 0.059 0.000 1.331 377 W CA 0.361 57.793 57.345 0.144 0.000 0.844 377 W CB -1.911 27.771 29.460 0.370 0.000 2.434 377 W HN 0.132 nan 8.180 nan 0.000 1.458 378 D N 0.725 121.203 120.400 0.129 0.000 3.167 378 D HA -0.113 4.530 4.640 0.005 0.000 0.232 378 D C -0.532 175.774 176.300 0.010 0.000 1.231 378 D CA 0.105 54.138 54.000 0.055 0.000 0.845 378 D CB 0.796 41.601 40.800 0.008 0.000 1.157 378 D HN 0.038 nan 8.370 nan 0.000 0.576 379 P HA -0.122 nan 4.420 nan 0.000 0.220 379 P C 1.555 178.821 177.300 -0.057 0.000 1.148 379 P CA 0.318 63.402 63.100 -0.026 0.000 0.803 379 P CB 0.295 32.006 31.700 0.018 0.000 0.782 380 V N -0.587 119.312 119.914 -0.024 0.000 2.379 380 V HA -0.166 3.958 4.120 0.005 0.000 0.245 380 V C 2.374 178.465 176.094 -0.005 0.000 1.044 380 V CA 1.201 63.494 62.300 -0.011 0.000 1.036 380 V CB -1.141 30.686 31.823 0.007 0.000 0.664 380 V HN 0.043 nan 8.190 nan 0.000 0.453 381 L N -0.035 121.181 121.223 -0.012 0.000 2.046 381 L HA -0.106 4.238 4.340 0.005 0.000 0.208 381 L C 2.175 179.037 176.870 -0.014 0.000 1.077 381 L CA 1.847 56.711 54.840 0.039 0.000 0.747 381 L CB -0.400 41.670 42.059 0.017 0.000 0.896 381 L HN 0.201 nan 8.230 nan 0.000 0.432 382 I N -1.337 119.061 120.570 -0.286 0.000 2.163 382 I HA -0.342 3.831 4.170 0.005 0.000 0.243 382 I C 2.700 178.679 176.117 -0.229 0.000 1.085 382 I CA 1.594 62.537 61.300 -0.595 0.000 1.347 382 I CB -0.593 36.857 38.000 -0.917 0.000 1.044 382 I HN 0.362 nan 8.210 nan 0.000 0.408 383 S N 0.629 116.248 115.700 -0.135 0.000 2.370 383 S HA -0.234 4.239 4.470 0.005 0.000 0.226 383 S C 2.165 176.749 174.600 -0.027 0.000 1.033 383 S CA 1.592 59.754 58.200 -0.063 0.000 1.011 383 S CB -0.236 62.938 63.200 -0.044 0.000 0.852 383 S HN 0.480 nan 8.310 nan 0.000 0.457 384 A N -0.238 122.596 122.820 0.024 0.000 1.929 384 A HA 0.017 4.340 4.320 0.005 0.000 0.216 384 A C 1.991 179.574 177.584 -0.001 0.000 1.176 384 A CA 1.431 53.512 52.037 0.073 0.000 0.628 384 A CB -1.123 17.995 19.000 0.196 0.000 0.816 384 A HN 0.759 nan 8.150 nan 0.000 0.444 385 Y N 1.474 121.620 120.300 -0.256 0.000 2.097 385 Y HA -0.256 4.297 4.550 0.004 0.000 0.282 385 Y C 2.275 178.077 175.900 -0.162 0.000 1.152 385 Y CA 2.225 60.054 58.100 -0.452 0.000 1.136 385 Y CB -0.237 38.019 38.460 -0.339 0.000 0.975 385 Y HN 0.317 nan 8.280 nan 0.000 0.498 386 N N 0.498 119.208 118.700 0.016 0.000 2.149 386 N HA -0.189 4.555 4.740 0.005 0.000 0.188 386 N C 1.719 177.130 175.510 -0.165 0.000 1.019 386 N CA 1.566 54.592 53.050 -0.040 0.000 0.857 386 N CB -0.342 38.158 38.487 0.022 0.000 0.997 386 N HN 0.529 nan 8.380 nan 0.000 0.426 387 E N 0.995 121.084 120.200 -0.184 0.000 2.051 387 E HA -0.118 4.236 4.350 0.005 0.000 0.192 387 E C 2.055 178.440 176.600 -0.358 0.000 0.991 387 E CA 0.719 56.932 56.400 -0.312 0.000 0.799 387 E CB -0.112 29.433 29.700 -0.257 0.000 0.748 387 E HN 0.368 nan 8.360 nan 0.000 0.449 388 R N -0.166 120.224 120.500 -0.184 0.000 2.091 388 R HA -0.093 4.250 4.340 0.005 0.000 0.238 388 R C 2.373 178.651 176.300 -0.037 0.000 1.136 388 R CA 1.409 57.493 56.100 -0.026 0.000 0.959 388 R CB -0.133 30.156 30.300 -0.018 0.000 0.856 388 R HN 0.162 nan 8.270 nan 0.000 0.437 389 M N -0.368 119.100 119.600 -0.220 0.000 2.200 389 M HA -0.010 4.473 4.480 0.005 0.000 0.265 389 M C 2.379 178.608 176.300 -0.119 0.000 1.066 389 M CA 1.225 56.413 55.300 -0.188 0.000 1.127 389 M CB -0.921 31.508 32.600 -0.285 0.000 1.379 389 M HN 0.160 nan 8.290 nan 0.000 0.420 390 A N -0.380 122.357 122.820 -0.138 0.000 1.877 390 A HA -0.187 4.136 4.320 0.005 0.000 0.216 390 A C 1.960 179.551 177.584 0.010 0.000 1.186 390 A CA 1.718 53.693 52.037 -0.103 0.000 0.620 390 A CB -1.250 17.645 19.000 -0.176 0.000 0.822 390 A HN 0.573 nan 8.150 nan 0.000 0.443 391 H N -1.528 117.576 119.070 0.056 0.000 2.387 391 H HA -0.114 4.445 4.556 0.005 0.000 0.299 391 H C 2.174 177.634 175.328 0.220 0.000 1.090 391 H CA 1.454 57.625 56.048 0.204 0.000 1.332 391 H CB -0.142 29.755 29.762 0.226 0.000 1.386 391 H HN 0.545 nan 8.280 nan 0.000 0.516 392 M N 0.561 120.338 119.600 0.296 0.000 2.065 392 M HA -0.191 4.293 4.480 0.005 0.000 0.259 392 M C 1.869 178.291 176.300 0.203 0.000 1.069 392 M CA 1.662 57.126 55.300 0.272 0.000 1.110 392 M CB 0.006 32.716 32.600 0.183 0.000 1.328 392 M HN 0.135 nan 8.290 nan 0.000 0.405 393 V N 0.589 120.486 119.914 -0.029 0.000 2.407 393 V HA -0.219 3.904 4.120 0.005 0.000 0.245 393 V C 1.818 177.936 176.094 0.039 0.000 1.041 393 V CA 1.889 64.141 62.300 -0.081 0.000 1.040 393 V CB -0.957 30.723 31.823 -0.237 0.000 0.671 393 V HN 0.439 nan 8.190 nan 0.000 0.455 394 D N 1.039 121.423 120.400 -0.027 0.000 2.149 394 D HA -0.128 4.515 4.640 0.005 0.000 0.198 394 D C 2.211 178.217 176.300 -0.489 0.000 0.990 394 D CA 1.640 55.524 54.000 -0.193 0.000 0.839 394 D CB -0.608 40.160 40.800 -0.054 0.000 0.948 394 D HN 0.458 nan 8.370 nan 0.000 0.460 395 G N 0.561 108.912 108.800 -0.747 0.000 2.440 395 G HA2 -0.214 3.749 3.960 0.005 0.000 0.218 395 G HA3 -0.214 3.749 3.960 0.005 0.000 0.218 395 G C 1.846 176.573 174.900 -0.287 0.000 1.154 395 G CA 0.784 45.190 45.100 -1.157 0.000 0.767 395 G HN 0.259 nan 8.290 nan 0.000 0.552 396 V N 0.916 120.878 119.914 0.080 0.000 2.379 396 V HA -0.115 4.008 4.120 0.005 0.000 0.245 396 V C 2.654 178.800 176.094 0.087 0.000 1.044 396 V CA 2.120 64.578 62.300 0.264 0.000 1.036 396 V CB -0.341 31.783 31.823 0.501 0.000 0.664 396 V HN 0.472 nan 8.190 nan 0.000 0.453 397 K N 0.423 120.824 120.400 0.002 0.000 2.044 397 K HA -0.304 4.019 4.320 0.005 0.000 0.210 397 K C 2.196 178.719 176.600 -0.129 0.000 1.049 397 K CA 2.382 58.597 56.287 -0.120 0.000 0.927 397 K CB -0.192 32.035 32.500 -0.456 0.000 0.713 397 K HN 0.578 nan 8.250 nan 0.000 0.443 398 E N -0.540 119.586 120.200 -0.123 0.000 2.072 398 E HA -0.196 4.158 4.350 0.005 0.000 0.191 398 E C 1.909 178.522 176.600 0.021 0.000 0.985 398 E CA 0.981 57.373 56.400 -0.012 0.000 0.801 398 E CB -0.212 29.530 29.700 0.069 0.000 0.750 398 E HN 0.361 nan 8.360 nan 0.000 0.452 399 F N 1.415 121.177 119.950 -0.314 0.000 2.161 399 F HA -0.167 4.363 4.527 0.005 0.000 0.300 399 F C 1.767 177.341 175.800 -0.377 0.000 1.089 399 F CA 1.278 58.838 58.000 -0.734 0.000 1.282 399 F CB -0.279 38.153 39.000 -0.946 0.000 1.010 399 F HN 0.030 nan 8.300 nan 0.000 0.485 400 L N -1.044 119.947 121.223 -0.387 0.000 2.056 400 L HA -0.183 4.160 4.340 0.005 0.000 0.207 400 L C 2.396 179.191 176.870 -0.125 0.000 1.078 400 L CA 0.968 55.528 54.840 -0.466 0.000 0.749 400 L CB -0.909 40.993 42.059 -0.263 0.000 0.901 400 L HN -0.048 nan 8.230 nan 0.000 0.433 401 V N 0.140 120.045 119.914 -0.016 0.000 2.407 401 V HA -0.290 3.833 4.120 0.005 0.000 0.248 401 V C 2.441 178.580 176.094 0.074 0.000 1.055 401 V CA 1.443 63.798 62.300 0.092 0.000 1.049 401 V CB -0.481 31.362 31.823 0.033 0.000 0.662 401 V HN 0.334 nan 8.190 nan 0.000 0.455 402 L N -0.060 121.150 121.223 -0.022 0.000 2.129 402 L HA -0.205 4.139 4.340 0.005 0.000 0.212 402 L C 2.255 179.017 176.870 -0.181 0.000 1.087 402 L CA 2.053 56.845 54.840 -0.079 0.000 0.757 402 L CB -0.928 41.061 42.059 -0.118 0.000 0.896 402 L HN 0.409 nan 8.230 nan 0.000 0.434 403 H N -2.065 116.731 119.070 -0.456 0.000 2.326 403 H HA -0.123 4.436 4.556 0.005 0.000 0.301 403 H C 1.882 176.999 175.328 -0.351 0.000 1.081 403 H CA 2.381 58.054 56.048 -0.624 0.000 1.334 403 H CB -0.595 28.602 29.762 -0.941 0.000 1.385 403 H HN 0.379 nan 8.280 nan 0.000 0.504 404 Y N 0.722 121.103 120.300 0.135 0.000 2.352 404 Y HA -0.114 4.439 4.550 0.005 0.000 0.292 404 Y C 2.124 178.128 175.900 0.172 0.000 1.136 404 Y CA 0.777 59.033 58.100 0.261 0.000 1.227 404 Y CB 0.107 38.672 38.460 0.175 0.000 0.991 404 Y HN 0.020 nan 8.280 nan 0.000 0.545 405 K N -0.595 119.918 120.400 0.188 0.000 2.167 405 K HA 0.054 4.377 4.320 0.005 0.000 0.203 405 K C 2.240 178.875 176.600 0.058 0.000 1.052 405 K CA 1.015 57.368 56.287 0.110 0.000 0.956 405 K CB -0.785 31.752 32.500 0.062 0.000 0.735 405 K HN 0.378 nan 8.250 nan 0.000 0.451 406 G N 0.942 109.736 108.800 -0.011 0.000 2.623 406 G HA2 0.019 3.982 3.960 0.005 0.000 0.214 406 G HA3 0.019 3.982 3.960 0.005 0.000 0.214 406 G C 0.482 175.374 174.900 -0.014 0.000 1.138 406 G CA 0.370 45.428 45.100 -0.069 0.000 0.794 406 G HN 0.305 nan 8.290 nan 0.000 0.535 407 A N 0.295 123.171 122.820 0.094 0.000 2.492 407 A HA 0.396 4.719 4.320 0.005 0.000 0.254 407 A C 1.065 178.708 177.584 0.099 0.000 1.091 407 A CA -0.038 52.101 52.037 0.169 0.000 0.768 407 A CB 0.292 19.533 19.000 0.401 0.000 1.028 407 A HN 0.417 nan 8.150 nan 0.000 0.498 408 Q N 0.969 120.786 119.800 0.030 0.000 2.392 408 Q HA -0.006 4.338 4.340 0.005 0.000 0.203 408 Q C 0.698 176.685 176.000 -0.022 0.000 0.917 408 Q CA 0.080 55.890 55.803 0.012 0.000 0.939 408 Q CB 0.120 28.858 28.738 -0.000 0.000 1.063 408 Q HN 0.885 nan 8.270 nan 0.000 0.516 409 R N 0.821 121.246 120.500 -0.125 0.000 2.543 409 R HA 0.113 4.456 4.340 0.005 0.000 0.277 409 R C -0.199 176.074 176.300 -0.044 0.000 1.074 409 R CA 0.332 56.317 56.100 -0.192 0.000 1.076 409 R CB 0.483 30.497 30.300 -0.475 0.000 0.993 409 R HN -0.055 nan 8.270 nan 0.000 0.459 410 E N 1.137 121.353 120.200 0.027 0.000 3.521 410 E HA -0.003 4.350 4.350 0.005 0.000 0.183 410 E C -0.684 175.997 176.600 0.135 0.000 0.981 410 E CA -0.124 56.357 56.400 0.135 0.000 1.349 410 E CB 0.600 30.356 29.700 0.094 0.000 1.102 410 E HN 0.802 nan 8.360 nan 0.000 0.449 411 D N -0.215 120.267 120.400 0.138 0.000 2.360 411 D HA -0.039 4.604 4.640 0.005 0.000 0.210 411 D C 0.755 177.158 176.300 0.171 0.000 1.047 411 D CA 0.287 54.356 54.000 0.114 0.000 0.854 411 D CB 0.410 41.239 40.800 0.048 0.000 0.936 411 D HN 0.114 nan 8.370 nan 0.000 0.514 412 T N -4.177 110.539 114.554 0.270 0.000 2.883 412 T HA 0.429 4.782 4.350 0.005 0.000 0.296 412 T C -2.397 172.421 174.700 0.197 0.000 1.117 412 T CA -1.658 60.587 62.100 0.242 0.000 1.006 412 T CB 2.308 71.347 68.868 0.286 0.000 1.191 412 T HN -0.440 nan 8.240 nan 0.000 0.508 413 P HA -0.129 nan 4.420 nan 0.000 0.217 413 P C 1.059 178.313 177.300 -0.076 0.000 1.151 413 P CA 1.078 64.291 63.100 0.189 0.000 0.849 413 P CB -0.192 31.730 31.700 0.370 0.000 0.787 414 Y N -1.416 118.570 120.300 -0.524 0.000 2.128 414 Y HA -0.215 4.338 4.550 0.005 0.000 0.284 414 Y C 2.071 177.530 175.900 -0.735 0.000 1.154 414 Y CA 1.683 59.062 58.100 -1.201 0.000 1.149 414 Y CB -0.925 36.928 38.460 -1.011 0.000 0.976 414 Y HN -0.070 nan 8.280 nan 0.000 0.505 415 W N 0.518 121.786 121.300 -0.054 0.000 2.476 415 W HA -0.026 4.637 4.660 0.005 0.000 0.281 415 W C 2.347 178.830 176.519 -0.060 0.000 1.230 415 W CA 0.971 58.306 57.345 -0.017 0.000 1.287 415 W CB -0.120 29.400 29.460 0.100 0.000 1.108 415 W HN -0.122 nan 8.180 nan 0.000 0.567 416 K N 0.164 120.643 120.400 0.131 0.000 2.057 416 K HA -0.134 4.189 4.320 0.005 0.000 0.207 416 K C 2.224 178.828 176.600 0.008 0.000 1.049 416 K CA 1.517 57.854 56.287 0.082 0.000 0.931 416 K CB -0.494 32.059 32.500 0.089 0.000 0.714 416 K HN 0.110 nan 8.250 nan 0.000 0.440 417 A N 1.230 123.992 122.820 -0.098 0.000 1.968 417 A HA 0.003 4.326 4.320 0.005 0.000 0.217 417 A C 2.294 179.774 177.584 -0.173 0.000 1.169 417 A CA 1.434 53.408 52.037 -0.105 0.000 0.638 417 A CB -0.444 18.519 19.000 -0.062 0.000 0.812 417 A HN 0.312 nan 8.150 nan 0.000 0.446 418 A N -0.002 122.645 122.820 -0.289 0.000 1.972 418 A HA -0.155 4.169 4.320 0.005 0.000 0.219 418 A C 2.108 179.688 177.584 -0.006 0.000 1.169 418 A CA 1.845 53.756 52.037 -0.209 0.000 0.635 418 A CB -0.406 18.482 19.000 -0.186 0.000 0.810 418 A HN 0.517 nan 8.150 nan 0.000 0.446 419 K N -0.414 120.013 120.400 0.045 0.000 2.097 419 K HA -0.139 4.184 4.320 0.005 0.000 0.206 419 K C 1.716 178.341 176.600 0.041 0.000 1.049 419 K CA 1.859 58.190 56.287 0.074 0.000 0.933 419 K CB -0.147 32.405 32.500 0.087 0.000 0.717 419 K HN 0.640 nan 8.250 nan 0.000 0.442 420 T N -2.180 112.386 114.554 0.021 0.000 3.040 420 T HA 0.133 4.486 4.350 0.005 0.000 0.250 420 T C 0.777 175.482 174.700 0.008 0.000 1.058 420 T CA -0.461 61.650 62.100 0.019 0.000 0.988 420 T CB 0.080 68.962 68.868 0.022 0.000 0.993 420 T HN 0.099 nan 8.240 nan 0.000 0.519 421 R N 1.596 122.090 120.500 -0.009 0.000 2.698 421 R HA 0.472 4.815 4.340 0.005 0.000 0.266 421 R C 0.436 176.733 176.300 -0.005 0.000 1.026 421 R CA 0.064 56.154 56.100 -0.018 0.000 1.102 421 R CB 0.047 30.311 30.300 -0.059 0.000 0.978 421 R HN 0.380 nan 8.270 nan 0.000 0.436 422 A N 4.446 127.265 122.820 -0.002 0.000 2.507 422 A HA 0.163 4.486 4.320 0.005 0.000 0.235 422 A C -0.007 177.577 177.584 -0.000 0.000 1.070 422 A CA 0.371 52.409 52.037 0.003 0.000 0.768 422 A CB 0.306 19.309 19.000 0.005 0.000 1.011 422 A HN 0.746 nan 8.150 nan 0.000 0.502 423 M N 1.188 120.790 119.600 0.004 0.000 2.664 423 M HA 0.392 4.875 4.480 0.005 0.000 0.314 423 M C -2.303 173.994 176.300 -0.005 0.000 1.200 423 M CA -1.750 53.552 55.300 0.004 0.000 0.916 423 M CB 1.595 34.205 32.600 0.018 0.000 1.717 423 M HN 0.424 nan 8.290 nan 0.000 0.470 424 P HA 0.073 nan 4.420 nan 0.000 0.272 424 P C -1.205 176.100 177.300 0.008 0.000 1.230 424 P CA -0.236 62.849 63.100 -0.026 0.000 0.788 424 P CB 0.301 31.968 31.700 -0.056 0.000 0.949 425 D N 0.669 121.077 120.400 0.014 0.000 2.488 425 D HA 0.193 4.836 4.640 0.005 0.000 0.238 425 D C 1.433 177.761 176.300 0.047 0.000 1.138 425 D CA 1.710 55.728 54.000 0.029 0.000 0.873 425 D CB 0.503 41.322 40.800 0.032 0.000 1.183 425 D HN 0.700 nan 8.370 nan 0.000 0.458 426 G N 1.462 110.285 108.800 0.039 0.000 2.313 426 G HA2 -0.300 3.663 3.960 0.005 0.000 0.215 426 G HA3 -0.300 3.663 3.960 0.005 0.000 0.215 426 G C 0.932 175.860 174.900 0.048 0.000 1.023 426 G CA 0.197 45.323 45.100 0.043 0.000 0.626 426 G HN 0.476 nan 8.290 nan 0.000 0.503 427 L N 1.875 123.135 121.223 0.062 0.000 2.109 427 L HA 0.585 4.928 4.340 0.005 0.000 0.207 427 L C 3.107 180.006 176.870 0.049 0.000 1.086 427 L CA 2.843 57.731 54.840 0.079 0.000 0.760 427 L CB -0.888 41.223 42.059 0.085 0.000 0.910 427 L HN 0.750 nan 8.230 nan 0.000 0.437 428 A N -0.130 122.709 122.820 0.031 0.000 1.903 428 A HA -0.325 3.998 4.320 0.005 0.000 0.219 428 A C 2.451 180.041 177.584 0.009 0.000 1.191 428 A CA 2.174 54.222 52.037 0.019 0.000 0.638 428 A CB -0.669 18.340 19.000 0.015 0.000 0.823 428 A HN 0.472 nan 8.150 nan 0.000 0.451 429 R N 0.153 120.656 120.500 0.005 0.000 2.081 429 R HA -0.083 4.260 4.340 0.005 0.000 0.235 429 R C 1.967 178.254 176.300 -0.023 0.000 1.131 429 R CA 2.167 58.262 56.100 -0.010 0.000 0.960 429 R CB -0.451 29.840 30.300 -0.015 0.000 0.856 429 R HN 0.581 nan 8.270 nan 0.000 0.436 430 K N -0.044 120.348 120.400 -0.012 0.000 2.097 430 K HA -0.069 4.255 4.320 0.005 0.000 0.206 430 K C 2.018 178.608 176.600 -0.017 0.000 1.049 430 K CA 1.636 57.911 56.287 -0.019 0.000 0.933 430 K CB -0.176 32.344 32.500 0.033 0.000 0.717 430 K HN 0.199 nan 8.250 nan 0.000 0.442 431 L N 0.847 122.072 121.223 0.003 0.000 2.056 431 L HA -0.167 4.176 4.340 0.005 0.000 0.207 431 L C 2.133 178.986 176.870 -0.029 0.000 1.078 431 L CA 1.290 56.124 54.840 -0.009 0.000 0.749 431 L CB -0.459 41.603 42.059 0.006 0.000 0.901 431 L HN 0.204 nan 8.230 nan 0.000 0.433 432 E N 0.525 120.711 120.200 -0.024 0.000 2.051 432 E HA -0.222 4.131 4.350 0.005 0.000 0.192 432 E C 2.342 178.912 176.600 -0.051 0.000 0.991 432 E CA 1.131 57.516 56.400 -0.025 0.000 0.799 432 E CB -0.217 29.476 29.700 -0.012 0.000 0.748 432 E HN 0.401 nan 8.360 nan 0.000 0.449 433 L N 0.745 121.916 121.223 -0.087 0.000 2.012 433 L HA -0.213 4.131 4.340 0.005 0.000 0.210 433 L C 2.519 179.212 176.870 -0.295 0.000 1.073 433 L CA 1.066 55.787 54.840 -0.198 0.000 0.748 433 L CB -0.329 41.589 42.059 -0.235 0.000 0.891 433 L HN 0.064 nan 8.230 nan 0.000 0.431 434 S N -0.422 115.163 115.700 -0.192 0.000 2.419 434 S HA -0.108 4.366 4.470 0.005 0.000 0.233 434 S C 2.003 176.536 174.600 -0.112 0.000 1.016 434 S CA 1.016 59.120 58.200 -0.161 0.000 0.974 434 S CB -0.188 62.957 63.200 -0.093 0.000 0.786 434 S HN 0.495 nan 8.310 nan 0.000 0.492 435 A N 0.404 123.177 122.820 -0.079 0.000 2.119 435 A HA 0.080 4.403 4.320 0.005 0.000 0.216 435 A C 2.135 179.706 177.584 -0.022 0.000 1.152 435 A CA 1.393 53.404 52.037 -0.044 0.000 0.708 435 A CB -0.369 18.614 19.000 -0.028 0.000 0.805 435 A HN 0.470 nan 8.150 nan 0.000 0.460 436 S N -0.968 114.721 115.700 -0.018 0.000 2.452 436 S HA 0.139 4.612 4.470 0.005 0.000 0.225 436 S C 0.672 175.360 174.600 0.147 0.000 1.057 436 S CA 0.718 58.967 58.200 0.082 0.000 0.949 436 S CB -0.072 63.242 63.200 0.190 0.000 0.836 436 S HN 0.820 nan 8.310 nan 0.000 0.518 437 H N -1.203 117.853 119.070 -0.023 0.000 2.932 437 H HA 0.381 4.940 4.556 0.005 0.000 0.307 437 H C -1.345 173.972 175.328 -0.018 0.000 1.391 437 H CA -0.974 55.062 56.048 -0.020 0.000 1.130 437 H CB -0.049 29.705 29.762 -0.013 0.000 1.836 437 H HN 0.202 nan 8.280 nan 0.000 0.522 438 L N 1.698 122.937 121.223 0.025 0.000 2.426 438 L HA 0.195 4.538 4.340 0.005 0.000 0.271 438 L C 0.740 177.570 176.870 -0.067 0.000 1.169 438 L CA -0.632 54.186 54.840 -0.037 0.000 0.836 438 L CB 0.385 42.459 42.059 0.024 0.000 1.112 438 L HN 0.299 nan 8.230 nan 0.000 0.465 439 L N 2.450 123.620 121.223 -0.089 0.000 2.483 439 L HA 0.054 4.397 4.340 0.005 0.000 0.275 439 L C -0.073 176.777 176.870 -0.034 0.000 1.220 439 L CA 0.223 55.011 54.840 -0.086 0.000 0.833 439 L CB 0.423 42.432 42.059 -0.083 0.000 1.102 439 L HN 0.737 nan 8.230 nan 0.000 0.490 440 D N -0.894 119.469 120.400 -0.061 0.000 2.798 440 D HA 0.194 4.837 4.640 0.005 0.000 0.308 440 D C 0.315 176.561 176.300 -0.089 0.000 1.187 440 D CA -0.659 53.320 54.000 -0.036 0.000 1.033 440 D CB 0.524 41.324 40.800 -0.001 0.000 1.445 440 D HN 0.306 nan 8.370 nan 0.000 0.550 441 E N -0.891 119.274 120.200 -0.058 0.000 2.171 441 E HA -0.165 4.188 4.350 0.005 0.000 0.197 441 E C 1.541 178.070 176.600 -0.119 0.000 0.997 441 E CA 1.526 57.881 56.400 -0.075 0.000 0.810 441 E CB -0.109 29.569 29.700 -0.036 0.000 0.738 441 E HN 0.333 nan 8.360 nan 0.000 0.467 442 Q N -0.863 118.871 119.800 -0.109 0.000 2.424 442 Q HA 0.061 4.404 4.340 0.005 0.000 0.204 442 Q C 1.486 177.392 176.000 -0.156 0.000 0.933 442 Q CA 1.435 57.164 55.803 -0.125 0.000 0.929 442 Q CB 0.467 29.153 28.738 -0.088 0.000 1.037 442 Q HN 0.505 nan 8.270 nan 0.000 0.511 443 T N -3.229 111.219 114.554 -0.176 0.000 3.003 443 T HA 0.279 4.632 4.350 0.005 0.000 0.261 443 T C 1.140 175.644 174.700 -0.328 0.000 1.003 443 T CA -0.360 61.619 62.100 -0.200 0.000 0.917 443 T CB -0.194 68.592 68.868 -0.136 0.000 1.084 443 T HN 0.201 nan 8.240 nan 0.000 0.522 444 I N -1.282 119.016 120.570 -0.453 0.000 3.322 444 I HA 0.538 4.711 4.170 0.005 0.000 0.296 444 I C 0.500 176.249 176.117 -0.614 0.000 1.101 444 I CA -1.596 59.192 61.300 -0.853 0.000 1.166 444 I CB 0.240 37.507 38.000 -1.222 0.000 1.475 444 I HN -0.033 nan 8.210 nan 0.000 0.665 445 Y N 3.749 123.546 120.300 -0.838 0.000 2.721 445 Y HA 0.112 4.666 4.550 0.005 0.000 0.329 445 Y C -1.670 174.067 175.900 -0.271 0.000 1.211 445 Y CA -1.267 56.566 58.100 -0.444 0.000 1.512 445 Y CB 0.411 38.590 38.460 -0.468 0.000 1.249 445 Y HN 0.419 nan 8.280 nan 0.000 0.549 446 P HA -0.039 nan 4.420 nan 0.000 0.240 446 P C -0.904 176.023 177.300 -0.621 0.000 1.190 446 P CA 0.908 63.638 63.100 -0.617 0.000 0.781 446 P CB 0.336 31.573 31.700 -0.773 0.000 0.931 447 Y N -1.204 118.882 120.300 -0.358 0.000 2.453 447 Y HA 0.331 4.884 4.550 0.006 0.000 0.326 447 Y C 0.726 176.853 175.900 0.377 0.000 1.186 447 Y CA -1.342 56.731 58.100 -0.045 0.000 1.200 447 Y CB 0.037 38.281 38.460 -0.360 0.000 1.247 447 Y HN -0.218 nan 8.280 nan 0.000 0.482 448 Y N 4.472 125.036 120.300 0.439 0.000 2.729 448 Y HA -0.014 4.539 4.550 0.005 0.000 0.331 448 Y C 0.859 177.043 175.900 0.474 0.000 1.208 448 Y CA 0.285 58.603 58.100 0.362 0.000 1.521 448 Y CB -0.026 38.580 38.460 0.243 0.000 1.233 448 Y HN 0.626 nan 8.280 nan 0.000 0.539 449 H N 4.080 122.933 119.070 -0.361 0.000 2.904 449 H HA 0.316 4.875 4.556 0.005 0.000 0.242 449 H C 1.097 176.151 175.328 -0.457 0.000 1.193 449 H CA 0.015 55.979 56.048 -0.140 0.000 0.946 449 H CB 0.010 29.853 29.762 0.135 0.000 2.135 449 H HN 0.860 nan 8.280 nan 0.000 0.652 450 G N 1.368 109.358 108.800 -1.350 0.000 2.900 450 G HA2 -0.328 3.636 3.960 0.005 0.000 0.223 450 G HA3 -0.328 3.636 3.960 0.005 0.000 0.223 450 G C -0.011 174.344 174.900 -0.909 0.000 1.293 450 G CA 0.290 44.589 45.100 -1.335 0.000 0.792 450 G HN 0.288 nan 8.290 nan 0.000 0.527 451 F N 2.831 122.311 119.950 -0.783 0.000 2.429 451 F HA 0.591 5.121 4.527 0.005 0.000 0.348 451 F C 1.135 176.734 175.800 -0.334 0.000 1.109 451 F CA -0.117 57.604 58.000 -0.465 0.000 1.232 451 F CB 0.781 39.399 39.000 -0.637 0.000 1.157 451 F HN 0.242 nan 8.300 nan 0.000 0.564 452 E N 0.319 120.538 120.200 0.032 0.000 2.284 452 E HA 0.218 4.572 4.350 0.005 0.000 0.255 452 E C 0.791 177.451 176.600 0.099 0.000 1.052 452 E CA -0.591 55.849 56.400 0.066 0.000 0.904 452 E CB 1.004 30.796 29.700 0.155 0.000 1.217 452 E HN 0.574 nan 8.360 nan 0.000 0.438 453 T N 0.218 114.848 114.554 0.125 0.000 2.665 453 T HA -0.243 4.111 4.350 0.005 0.000 0.268 453 T C 1.843 176.659 174.700 0.194 0.000 1.035 453 T CA 2.034 64.216 62.100 0.137 0.000 1.151 453 T CB -0.478 68.457 68.868 0.111 0.000 0.862 453 T HN 0.557 nan 8.240 nan 0.000 0.438 454 Y N 1.500 121.952 120.300 0.253 0.000 2.256 454 Y HA -0.076 4.477 4.550 0.006 0.000 0.288 454 Y C 2.440 178.518 175.900 0.297 0.000 1.155 454 Y CA 1.002 59.287 58.100 0.308 0.000 1.203 454 Y CB -0.991 37.690 38.460 0.367 0.000 0.980 454 Y HN 0.047 nan 8.280 nan 0.000 0.530 455 S N 0.086 115.546 115.700 -0.402 0.000 2.355 455 S HA -0.147 4.326 4.470 0.005 0.000 0.222 455 S C 1.506 175.961 174.600 -0.241 0.000 1.031 455 S CA 1.353 59.354 58.200 -0.332 0.000 0.993 455 S CB -0.621 62.442 63.200 -0.228 0.000 0.859 455 S HN 0.686 nan 8.310 nan 0.000 0.453 456 W N 1.871 123.001 121.300 -0.284 0.000 2.333 456 W HA -0.036 4.628 4.660 0.005 0.000 0.316 456 W C 2.098 178.564 176.519 -0.088 0.000 1.215 456 W CA 0.524 57.797 57.345 -0.121 0.000 1.278 456 W CB -0.813 28.569 29.460 -0.131 0.000 1.154 456 W HN 0.227 nan 8.180 nan 0.000 0.486 457 I N -0.531 120.133 120.570 0.157 0.000 2.179 457 I HA -0.336 3.837 4.170 0.005 0.000 0.242 457 I C 2.276 178.347 176.117 -0.077 0.000 1.088 457 I CA 1.788 63.109 61.300 0.036 0.000 1.357 457 I CB -1.051 37.008 38.000 0.098 0.000 1.051 457 I HN -0.042 nan 8.210 nan 0.000 0.409 458 T N 0.798 115.402 114.554 0.083 0.000 2.684 458 T HA -0.181 4.172 4.350 0.005 0.000 0.267 458 T C 1.936 176.560 174.700 -0.127 0.000 1.036 458 T CA 1.314 63.535 62.100 0.200 0.000 1.148 458 T CB -0.118 69.016 68.868 0.445 0.000 0.863 458 T HN 0.142 nan 8.240 nan 0.000 0.436 459 M N 1.622 121.041 119.600 -0.301 0.000 2.080 459 M HA -0.052 4.431 4.480 0.005 0.000 0.260 459 M C 2.108 178.096 176.300 -0.520 0.000 1.068 459 M CA 1.331 56.314 55.300 -0.528 0.000 1.109 459 M CB -1.547 30.581 32.600 -0.787 0.000 1.342 459 M HN 0.160 nan 8.290 nan 0.000 0.405 460 N N 0.650 119.139 118.700 -0.351 0.000 2.069 460 N HA -0.079 4.664 4.740 0.005 0.000 0.191 460 N C 1.896 177.196 175.510 -0.351 0.000 1.031 460 N CA 1.224 54.096 53.050 -0.296 0.000 0.852 460 N CB -0.488 37.898 38.487 -0.168 0.000 1.018 460 N HN 0.350 nan 8.380 nan 0.000 0.423 461 L N -0.232 120.746 121.223 -0.407 0.000 2.093 461 L HA -0.029 4.314 4.340 0.005 0.000 0.208 461 L C 2.391 178.958 176.870 -0.506 0.000 1.085 461 L CA 1.230 55.804 54.840 -0.443 0.000 0.755 461 L CB -0.867 40.745 42.059 -0.745 0.000 0.904 461 L HN 0.217 nan 8.230 nan 0.000 0.435 462 G N 0.199 108.519 108.800 -0.801 0.000 2.418 462 G HA2 -0.192 3.771 3.960 0.005 0.000 0.217 462 G HA3 -0.192 3.771 3.960 0.005 0.000 0.217 462 G C 1.618 175.733 174.900 -1.307 0.000 1.158 462 G CA 0.454 44.568 45.100 -1.643 0.000 0.771 462 G HN 0.226 nan 8.290 nan 0.000 0.545 463 L N -0.153 120.528 121.223 -0.903 0.000 2.240 463 L HA 0.232 4.575 4.340 0.005 0.000 0.211 463 L C 2.083 178.809 176.870 -0.240 0.000 1.106 463 L CA 0.801 55.397 54.840 -0.406 0.000 0.793 463 L CB 0.092 41.932 42.059 -0.365 0.000 0.927 463 L HN 0.452 nan 8.230 nan 0.000 0.446 464 G N -0.074 108.574 108.800 -0.254 0.000 2.164 464 G HA2 -0.167 3.796 3.960 0.005 0.000 0.154 464 G HA3 -0.167 3.796 3.960 0.005 0.000 0.154 464 G C 0.147 174.978 174.900 -0.114 0.000 1.014 464 G CA -0.644 44.370 45.100 -0.143 0.000 0.683 464 G HN 0.160 nan 8.290 nan 0.000 0.500 465 I N 1.952 122.435 120.570 -0.145 0.000 2.276 465 I HA 0.417 4.590 4.170 0.005 0.000 0.290 465 I C 0.043 176.095 176.117 -0.108 0.000 1.109 465 I CA -0.604 60.630 61.300 -0.110 0.000 1.229 465 I CB 0.992 38.925 38.000 -0.112 0.000 1.452 465 I HN -0.139 nan 8.210 nan 0.000 0.497 466 V N 7.528 127.396 119.914 -0.077 0.000 2.604 466 V HA 0.393 4.516 4.120 0.005 0.000 0.305 466 V C -2.161 173.905 176.094 -0.046 0.000 1.043 466 V CA -1.918 60.347 62.300 -0.059 0.000 0.888 466 V CB 2.076 33.880 31.823 -0.031 0.000 0.995 466 V HN 0.481 nan 8.190 nan 0.000 0.429 467 P HA 0.085 nan 4.420 nan 0.000 0.266 467 P C 0.829 178.113 177.300 -0.026 0.000 1.195 467 P CA 0.176 63.261 63.100 -0.025 0.000 0.768 467 P CB 0.727 32.424 31.700 -0.005 0.000 0.838 468 E N 2.011 122.199 120.200 -0.020 0.000 2.118 468 E HA -0.180 4.174 4.350 0.005 0.000 0.195 468 E C 0.263 176.843 176.600 -0.034 0.000 0.992 468 E CA 1.244 57.630 56.400 -0.025 0.000 0.804 468 E CB 0.240 29.930 29.700 -0.016 0.000 0.741 468 E HN 0.347 nan 8.360 nan 0.000 0.458 469 R N -0.604 119.877 120.500 -0.032 0.000 2.799 469 R HA 0.338 4.681 4.340 0.005 0.000 0.270 469 R C -2.633 173.637 176.300 -0.050 0.000 1.010 469 R CA -1.968 54.104 56.100 -0.047 0.000 0.916 469 R CB 1.757 32.032 30.300 -0.042 0.000 1.228 469 R HN -0.076 nan 8.270 nan 0.000 0.469 470 P HA 0.050 nan 4.420 nan 0.000 0.271 470 P C -0.953 176.293 177.300 -0.091 0.000 1.244 470 P CA -0.422 62.624 63.100 -0.090 0.000 0.793 470 P CB 0.495 32.127 31.700 -0.114 0.000 0.984 471 R N 1.815 122.236 120.500 -0.132 0.000 2.421 471 R HA 0.067 4.411 4.340 0.005 0.000 0.305 471 R C -1.515 174.690 176.300 -0.159 0.000 1.039 471 R CA -1.039 54.978 56.100 -0.139 0.000 1.003 471 R CB -0.161 30.037 30.300 -0.170 0.000 0.959 471 R HN 0.357 nan 8.270 nan 0.000 0.427 472 P HA -0.145 nan 4.420 nan 0.000 0.219 472 P C 0.594 177.901 177.300 0.012 0.000 1.146 472 P CA 1.224 64.303 63.100 -0.036 0.000 0.808 472 P CB 0.212 31.913 31.700 0.001 0.000 0.779 473 A N -0.425 122.368 122.820 -0.045 0.000 1.978 473 A HA -0.176 4.148 4.320 0.005 0.000 0.220 473 A C 2.118 179.640 177.584 -0.103 0.000 1.170 473 A CA 1.352 53.378 52.037 -0.019 0.000 0.636 473 A CB -1.602 17.382 19.000 -0.027 0.000 0.810 473 A HN 0.154 nan 8.150 nan 0.000 0.448 474 L N -0.493 120.523 121.223 -0.346 0.000 2.201 474 L HA -0.136 4.207 4.340 0.005 0.000 0.212 474 L C 2.218 179.019 176.870 -0.114 0.000 1.105 474 L CA 0.652 55.248 54.840 -0.406 0.000 0.775 474 L CB -0.512 41.160 42.059 -0.645 0.000 0.913 474 L HN 0.391 nan 8.230 nan 0.000 0.440 475 L N -0.948 120.216 121.223 -0.099 0.000 2.275 475 L HA -0.177 4.166 4.340 0.005 0.000 0.215 475 L C 2.048 178.822 176.870 -0.160 0.000 1.119 475 L CA 0.862 55.627 54.840 -0.124 0.000 0.790 475 L CB -0.773 41.171 42.059 -0.192 0.000 0.919 475 L HN 0.439 nan 8.230 nan 0.000 0.443 476 H N -0.919 118.134 119.070 -0.028 0.000 2.539 476 H HA 0.273 4.832 4.556 0.005 0.000 0.267 476 H C 0.460 175.808 175.328 0.032 0.000 0.982 476 H CA 0.212 56.261 56.048 0.000 0.000 1.146 476 H CB 0.373 30.134 29.762 -0.002 0.000 1.382 476 H HN 0.317 nan 8.280 nan 0.000 0.577 477 M N 0.338 120.023 119.600 0.142 0.000 2.602 477 M HA 0.138 4.622 4.480 0.005 0.000 0.312 477 M C -0.471 175.937 176.300 0.180 0.000 1.181 477 M CA -1.042 54.368 55.300 0.183 0.000 0.910 477 M CB 2.395 35.142 32.600 0.245 0.000 1.723 477 M HN -0.172 nan 8.290 nan 0.000 0.459 478 D N 3.295 123.785 120.400 0.150 0.000 2.382 478 D HA 0.122 4.765 4.640 0.005 0.000 0.259 478 D C -1.593 174.733 176.300 0.044 0.000 1.224 478 D CA -1.332 52.716 54.000 0.081 0.000 0.894 478 D CB 0.952 41.779 40.800 0.045 0.000 1.127 478 D HN 0.250 nan 8.370 nan 0.000 0.487 479 P HA 0.074 nan 4.420 nan 0.000 0.245 479 P C 0.904 178.091 177.300 -0.189 0.000 1.206 479 P CA 0.133 63.185 63.100 -0.079 0.000 0.781 479 P CB 0.310 32.036 31.700 0.043 0.000 0.994 480 A N 1.861 124.610 122.820 -0.118 0.000 1.865 480 A HA -0.115 4.208 4.320 0.005 0.000 0.217 480 A C -0.005 177.482 177.584 -0.163 0.000 1.191 480 A CA 1.882 53.856 52.037 -0.106 0.000 0.623 480 A CB -2.167 16.797 19.000 -0.059 0.000 0.826 480 A HN 0.200 nan 8.150 nan 0.000 0.444 481 P HA -0.099 nan 4.420 nan 0.000 0.218 481 P C 1.596 178.675 177.300 -0.369 0.000 1.148 481 P CA 1.872 64.832 63.100 -0.234 0.000 0.822 481 P CB -0.071 31.509 31.700 -0.199 0.000 0.784 482 A N -1.005 121.436 122.820 -0.633 0.000 1.930 482 A HA -0.056 4.267 4.320 0.005 0.000 0.215 482 A C 2.134 179.508 177.584 -0.351 0.000 1.176 482 A CA 0.959 52.517 52.037 -0.798 0.000 0.632 482 A CB -1.429 16.622 19.000 -1.582 0.000 0.819 482 A HN 0.101 nan 8.150 nan 0.000 0.445 483 L N -0.747 120.394 121.223 -0.137 0.000 2.141 483 L HA -0.140 4.203 4.340 0.005 0.000 0.209 483 L C 2.924 179.818 176.870 0.040 0.000 1.094 483 L CA 0.915 55.808 54.840 0.088 0.000 0.763 483 L CB -0.353 41.728 42.059 0.036 0.000 0.908 483 L HN 0.435 nan 8.230 nan 0.000 0.437 484 A N -0.584 122.201 122.820 -0.059 0.000 2.066 484 A HA -0.172 4.151 4.320 0.005 0.000 0.218 484 A C 2.150 179.696 177.584 -0.064 0.000 1.157 484 A CA 1.303 53.312 52.037 -0.048 0.000 0.670 484 A CB -0.198 18.763 19.000 -0.065 0.000 0.804 484 A HN 0.318 nan 8.150 nan 0.000 0.453 485 E N -0.546 119.565 120.200 -0.149 0.000 2.112 485 E HA -0.016 4.338 4.350 0.005 0.000 0.190 485 E C 1.429 177.934 176.600 -0.159 0.000 0.979 485 E CA 0.985 57.267 56.400 -0.196 0.000 0.814 485 E CB -0.439 29.063 29.700 -0.329 0.000 0.762 485 E HN 0.615 nan 8.360 nan 0.000 0.460 486 F N 0.900 120.828 119.950 -0.036 0.000 2.171 486 F HA -0.115 4.415 4.527 0.005 0.000 0.300 486 F C 2.379 178.177 175.800 -0.004 0.000 1.090 486 F CA 1.077 59.074 58.000 -0.004 0.000 1.293 486 F CB 0.065 39.077 39.000 0.020 0.000 1.013 486 F HN 0.053 nan 8.300 nan 0.000 0.486 487 E N 0.133 120.437 120.200 0.173 0.000 2.072 487 E HA -0.176 4.177 4.350 0.005 0.000 0.191 487 E C 2.317 178.952 176.600 0.058 0.000 0.985 487 E CA 0.770 57.226 56.400 0.093 0.000 0.801 487 E CB -0.345 29.390 29.700 0.058 0.000 0.750 487 E HN 0.387 nan 8.360 nan 0.000 0.452 488 R N 0.359 120.879 120.500 0.033 0.000 2.083 488 R HA -0.095 4.249 4.340 0.005 0.000 0.237 488 R C 2.641 178.963 176.300 0.037 0.000 1.137 488 R CA 0.930 57.043 56.100 0.021 0.000 0.951 488 R CB -0.325 29.974 30.300 -0.002 0.000 0.851 488 R HN 0.135 nan 8.270 nan 0.000 0.434 489 L N -0.073 121.177 121.223 0.044 0.000 2.042 489 L HA -0.215 4.128 4.340 0.005 0.000 0.210 489 L C 2.810 179.719 176.870 0.065 0.000 1.076 489 L CA 1.412 56.290 54.840 0.064 0.000 0.749 489 L CB -0.406 41.696 42.059 0.072 0.000 0.893 489 L HN 0.201 nan 8.230 nan 0.000 0.432 490 R N -0.035 120.507 120.500 0.071 0.000 2.092 490 R HA -0.178 4.165 4.340 0.005 0.000 0.231 490 R C 2.454 178.775 176.300 0.036 0.000 1.119 490 R CA 1.452 57.585 56.100 0.054 0.000 0.970 490 R CB -0.051 30.284 30.300 0.060 0.000 0.864 490 R HN 0.248 nan 8.270 nan 0.000 0.440 491 R N 0.460 120.981 120.500 0.035 0.000 2.075 491 R HA -0.070 4.273 4.340 0.005 0.000 0.226 491 R C 1.803 178.115 176.300 0.020 0.000 1.114 491 R CA 1.400 57.515 56.100 0.024 0.000 0.972 491 R CB 0.083 30.396 30.300 0.022 0.000 0.869 491 R HN 0.256 nan 8.270 nan 0.000 0.437 492 E N -0.802 119.415 120.200 0.029 0.000 2.110 492 E HA -0.134 4.219 4.350 0.005 0.000 0.193 492 E C 1.827 178.433 176.600 0.010 0.000 0.988 492 E CA 1.139 57.556 56.400 0.029 0.000 0.804 492 E CB -0.150 29.582 29.700 0.054 0.000 0.745 492 E HN 0.557 nan 8.360 nan 0.000 0.458 493 G N 1.459 110.265 108.800 0.010 0.000 2.421 493 G HA2 -0.286 3.677 3.960 0.005 0.000 0.216 493 G HA3 -0.286 3.677 3.960 0.005 0.000 0.216 493 G C 1.102 175.986 174.900 -0.026 0.000 1.171 493 G CA 1.030 46.120 45.100 -0.016 0.000 0.775 493 G HN 0.118 nan 8.290 nan 0.000 0.543 494 D N 0.676 121.072 120.400 -0.007 0.000 2.116 494 D HA -0.094 4.549 4.640 0.005 0.000 0.193 494 D C 2.426 178.716 176.300 -0.016 0.000 0.998 494 D CA 1.160 55.155 54.000 -0.007 0.000 0.836 494 D CB -0.247 40.555 40.800 0.003 0.000 0.951 494 D HN 0.478 nan 8.370 nan 0.000 0.449 495 E N -0.299 119.893 120.200 -0.014 0.000 2.152 495 E HA -0.043 4.310 4.350 0.005 0.000 0.192 495 E C 2.315 178.896 176.600 -0.032 0.000 0.983 495 E CA 0.226 56.617 56.400 -0.015 0.000 0.818 495 E CB 0.058 29.756 29.700 -0.004 0.000 0.758 495 E HN 0.251 nan 8.360 nan 0.000 0.467 496 L N 0.896 122.088 121.223 -0.052 0.000 2.044 496 L HA -0.112 4.231 4.340 0.005 0.000 0.205 496 L C 2.611 179.413 176.870 -0.114 0.000 1.075 496 L CA 0.901 55.684 54.840 -0.095 0.000 0.747 496 L CB -0.489 41.474 42.059 -0.159 0.000 0.903 496 L HN 0.260 nan 8.230 nan 0.000 0.435 497 I N -2.653 117.855 120.570 -0.103 0.000 2.614 497 I HA -0.128 4.045 4.170 0.005 0.000 0.258 497 I C 2.469 178.552 176.117 -0.057 0.000 1.189 497 I CA 1.260 62.505 61.300 -0.091 0.000 1.462 497 I CB -0.562 37.395 38.000 -0.072 0.000 1.092 497 I HN 0.062 nan 8.210 nan 0.000 0.442 498 A N 1.248 124.043 122.820 -0.042 0.000 1.968 498 A HA 0.276 4.600 4.320 0.005 0.000 0.217 498 A C 2.453 180.022 177.584 -0.026 0.000 1.169 498 A CA 1.390 53.411 52.037 -0.026 0.000 0.638 498 A CB -0.545 18.445 19.000 -0.017 0.000 0.812 498 A HN 0.575 nan 8.150 nan 0.000 0.446 499 A N -1.007 121.792 122.820 -0.035 0.000 2.014 499 A HA 0.480 4.803 4.320 0.005 0.000 0.210 499 A C 0.896 178.458 177.584 -0.037 0.000 1.188 499 A CA -0.121 51.899 52.037 -0.028 0.000 0.731 499 A CB -0.161 18.825 19.000 -0.024 0.000 0.858 499 A HN 0.370 nan 8.150 nan 0.000 0.464 500 L N 1.981 123.165 121.223 -0.065 0.000 2.397 500 L HA 0.263 4.607 4.340 0.005 0.000 0.271 500 L C -1.920 174.918 176.870 -0.054 0.000 1.148 500 L CA -1.938 52.850 54.840 -0.086 0.000 0.825 500 L CB 0.924 42.886 42.059 -0.161 0.000 1.117 500 L HN 0.199 nan 8.230 nan 0.000 0.456 501 P HA 0.120 nan 4.420 nan 0.000 0.276 501 P C -0.692 176.614 177.300 0.011 0.000 1.261 501 P CA -0.574 62.537 63.100 0.020 0.000 0.800 501 P CB 1.032 32.782 31.700 0.082 0.000 1.066 502 S N -0.515 115.215 115.700 0.049 0.000 2.589 502 S HA -0.010 4.463 4.470 0.005 0.000 0.265 502 S C 1.590 176.253 174.600 0.105 0.000 1.342 502 S CA -0.236 58.000 58.200 0.060 0.000 1.005 502 S CB -0.393 62.856 63.200 0.082 0.000 0.909 502 S HN 0.711 nan 8.310 nan 0.000 0.555 503 C N 1.438 120.802 119.300 0.107 0.000 2.398 503 C HA -0.127 4.336 4.460 0.005 0.000 0.276 503 C C 2.306 177.464 174.990 0.281 0.000 1.222 503 C CA 1.458 60.586 59.018 0.183 0.000 1.746 503 C CB -1.843 26.000 27.740 0.171 0.000 2.039 503 C HN 0.958 nan 8.230 nan 0.000 0.470 504 Y N 1.334 121.719 120.300 0.143 0.000 2.163 504 Y HA -0.095 4.458 4.550 0.005 0.000 0.288 504 Y C 2.417 178.430 175.900 0.187 0.000 1.136 504 Y CA 2.307 60.508 58.100 0.168 0.000 1.147 504 Y CB -0.485 38.007 38.460 0.053 0.000 0.987 504 Y HN 0.461 nan 8.280 nan 0.000 0.509 505 E N -1.046 119.317 120.200 0.273 0.000 2.049 505 E HA -0.342 4.012 4.350 0.005 0.000 0.198 505 E C 1.947 178.605 176.600 0.098 0.000 1.007 505 E CA 1.886 58.391 56.400 0.174 0.000 0.809 505 E CB -0.578 29.211 29.700 0.148 0.000 0.749 505 E HN 0.618 nan 8.360 nan 0.000 0.450 506 Y N 1.114 121.435 120.300 0.035 0.000 2.181 506 Y HA -0.179 4.374 4.550 0.005 0.000 0.288 506 Y C 1.994 177.887 175.900 -0.011 0.000 1.146 506 Y CA 1.316 59.423 58.100 0.013 0.000 1.164 506 Y CB -0.131 38.334 38.460 0.009 0.000 0.982 506 Y HN -0.046 nan 8.280 nan 0.000 0.515 507 L N -0.446 120.785 121.223 0.014 0.000 2.083 507 L HA -0.212 4.131 4.340 0.005 0.000 0.209 507 L C 2.775 179.403 176.870 -0.403 0.000 1.083 507 L CA 1.108 55.829 54.840 -0.199 0.000 0.752 507 L CB -0.941 41.068 42.059 -0.084 0.000 0.899 507 L HN 0.321 nan 8.230 nan 0.000 0.433 508 A N 0.092 122.753 122.820 -0.265 0.000 1.908 508 A HA -0.249 4.075 4.320 0.005 0.000 0.218 508 A C 2.503 179.957 177.584 -0.217 0.000 1.181 508 A CA 2.113 54.036 52.037 -0.191 0.000 0.627 508 A CB -0.765 18.196 19.000 -0.066 0.000 0.818 508 A HN 0.526 nan 8.150 nan 0.000 0.445 509 S N 0.048 115.595 115.700 -0.255 0.000 2.481 509 S HA -0.035 4.438 4.470 0.005 0.000 0.231 509 S C 1.503 175.911 174.600 -0.320 0.000 0.996 509 S CA 1.081 59.129 58.200 -0.254 0.000 0.942 509 S CB -0.696 62.355 63.200 -0.249 0.000 0.768 509 S HN 0.914 nan 8.310 nan 0.000 0.520 510 I N -2.466 117.849 120.570 -0.425 0.000 4.018 510 I HA 0.293 4.466 4.170 0.005 0.000 0.337 510 I C 0.424 176.344 176.117 -0.328 0.000 1.327 510 I CA -0.702 60.373 61.300 -0.375 0.000 1.100 510 I CB -0.031 37.707 38.000 -0.436 0.000 1.025 510 I HN 0.034 nan 8.210 nan 0.000 0.396 511 Q N 0.000 119.588 119.800 -0.353 0.000 2.315 511 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 511 Q CA 0.000 55.599 55.803 -0.339 0.000 1.022 511 Q CB 0.000 28.518 28.738 -0.366 0.000 1.108 511 Q HN 0.000 nan 8.270 nan 0.000 0.481