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 1a3w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLERLTSLX XXXXSDLRRT SIIGTIGPKT NNPETLVALR KAGLNIVRMN DATA SEQUENCE FSHGSYEYHK SVIDNARKSE ELYPGRPLAI ALDTKGPEIR TGTTTNDVDY DATA SEQUENCE PIPPNHEMIF TTDDKYAKAC DDKIMYVDYK NITKVISAGR IIYVDDGVLS DATA SEQUENCE FQVLEVVDXX TLKVKALNAG KICSHKGVNL PGTDVDLPAL SEKDKEDLRF DATA SEQUENCE GVKNGVHMVF ASFIRTANDV LTIREVLGEQ GKDVKIIVKI ENQQGVNNFD DATA SEQUENCE EILKVTDGVM VARGDLGIEI PAPEVLAVQK KLIAKSNLAG KPVICATQML DATA SEQUENCE ESMTYNPRPT RAEVSDVGNA ILDGADCVML SGETAKGNYP INAVTTMAET DATA SEQUENCE AVIAEQAIAY LPNYDDMRNC TPKPTSTTET VAASAVAAVF EQKAKAIIVL DATA SEQUENCE STSGTTPRLV SKYRPNCPII LVTRCPRAAR FSHLYRGVFP FVFEKEPVSD DATA SEQUENCE WTDDVEARIN FGIEKAKEFG ILKKGDTYVS IQGFKAGAGH SNTLQVSTV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 R N 1.343 121.833 120.500 -0.017 0.000 2.133 3 R HA -0.142 4.197 4.340 -0.000 0.000 0.247 3 R C 1.030 177.319 176.300 -0.017 0.000 1.151 3 R CA 1.407 57.495 56.100 -0.020 0.000 0.971 3 R CB -0.285 30.003 30.300 -0.020 0.000 0.866 3 R HN 0.568 nan 8.270 nan 0.000 0.447 4 L N 1.418 122.633 121.223 -0.014 0.000 2.027 4 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 4 L C 2.425 179.289 176.870 -0.010 0.000 1.074 4 L CA 1.762 56.595 54.840 -0.011 0.000 0.745 4 L CB -1.247 40.807 42.059 -0.009 0.000 0.898 4 L HN 0.353 nan 8.230 nan 0.000 0.433 5 E N -0.299 119.895 120.200 -0.010 0.000 2.031 5 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 5 E C 2.305 178.899 176.600 -0.010 0.000 0.994 5 E CA 1.366 57.761 56.400 -0.009 0.000 0.800 5 E CB 0.019 29.714 29.700 -0.008 0.000 0.752 5 E HN 0.307 nan 8.360 nan 0.000 0.447 6 R N 0.368 120.860 120.500 -0.014 0.000 2.082 6 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 6 R C 2.454 178.746 176.300 -0.014 0.000 1.136 6 R CA 1.536 57.627 56.100 -0.016 0.000 0.935 6 R CB -0.458 29.827 30.300 -0.025 0.000 0.842 6 R HN 0.123 nan 8.270 nan 0.000 0.430 7 L N 0.971 122.184 121.223 -0.016 0.000 2.081 7 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 7 L C 2.457 179.321 176.870 -0.009 0.000 1.080 7 L CA 2.050 56.881 54.840 -0.014 0.000 0.754 7 L CB -0.731 41.319 42.059 -0.015 0.000 0.893 7 L HN 0.310 nan 8.230 nan 0.000 0.433 8 T N -1.420 113.129 114.554 -0.008 0.000 2.821 8 T HA -0.056 4.293 4.350 -0.000 0.000 0.267 8 T C 0.886 175.584 174.700 -0.003 0.000 1.046 8 T CA 1.263 63.360 62.100 -0.005 0.000 1.139 8 T CB -0.167 68.698 68.868 -0.005 0.000 0.871 8 T HN 0.334 nan 8.240 nan 0.000 0.454 9 S N 1.742 117.440 115.700 -0.003 0.000 2.505 9 S HA 0.621 5.091 4.470 -0.000 0.000 0.280 9 S C -0.704 173.897 174.600 0.001 0.000 1.197 9 S CA -0.774 57.426 58.200 -0.000 0.000 1.138 9 S CB 0.818 64.018 63.200 0.001 0.000 1.010 9 S HN 0.032 nan 8.310 nan 0.000 0.480 17 D N 0.666 121.100 120.400 0.056 0.000 2.340 17 D HA 0.605 5.245 4.640 -0.000 0.000 0.251 17 D C -0.681 175.676 176.300 0.094 0.000 1.080 17 D CA -0.332 53.709 54.000 0.068 0.000 0.971 17 D CB 0.406 41.254 40.800 0.081 0.000 1.137 17 D HN 0.155 nan 8.370 nan 0.000 0.475 18 L N 1.285 122.584 121.223 0.127 0.000 2.305 18 L HA 0.216 4.556 4.340 -0.000 0.000 0.281 18 L C 0.856 177.886 176.870 0.267 0.000 1.085 18 L CA -0.111 54.853 54.840 0.208 0.000 0.813 18 L CB 0.530 42.759 42.059 0.284 0.000 1.157 18 L HN 0.241 nan 8.230 nan 0.000 0.436 19 R N 3.207 123.828 120.500 0.201 0.000 2.638 19 R HA -0.010 4.330 4.340 -0.000 0.000 0.268 19 R C 0.213 176.621 176.300 0.180 0.000 1.006 19 R CA 0.551 56.743 56.100 0.154 0.000 1.088 19 R CB 0.375 30.729 30.300 0.090 0.000 0.950 19 R HN 0.637 nan 8.270 nan 0.000 0.419 20 R N 1.179 121.762 120.500 0.138 0.000 2.508 20 R HA 0.115 4.455 4.340 -0.000 0.000 0.300 20 R C -0.326 175.985 176.300 0.017 0.000 0.970 20 R CA 0.079 56.233 56.100 0.089 0.000 1.102 20 R CB 0.944 31.357 30.300 0.188 0.000 1.246 20 R HN 0.584 nan 8.270 nan 0.000 0.539 21 T N -0.066 114.500 114.554 0.020 0.000 2.770 21 T HA 0.365 4.715 4.350 -0.000 0.000 0.283 21 T C 0.353 175.040 174.700 -0.022 0.000 0.988 21 T CA -0.800 61.306 62.100 0.011 0.000 0.957 21 T CB 1.940 70.826 68.868 0.031 0.000 0.930 21 T HN -0.036 nan 8.240 nan 0.000 0.443 22 S N 2.738 118.418 115.700 -0.032 0.000 2.572 22 S HA 0.334 4.804 4.470 -0.000 0.000 0.267 22 S C 0.137 174.717 174.600 -0.034 0.000 1.361 22 S CA -0.702 57.466 58.200 -0.052 0.000 1.009 22 S CB -0.004 63.178 63.200 -0.031 0.000 0.888 22 S HN 0.732 nan 8.310 nan 0.000 0.553 23 I N 1.130 121.675 120.570 -0.042 0.000 2.641 23 I HA 0.282 4.452 4.170 -0.000 0.000 0.275 23 I C -0.591 175.522 176.117 -0.006 0.000 1.129 23 I CA -0.257 61.031 61.300 -0.020 0.000 1.094 23 I CB 0.512 38.499 38.000 -0.022 0.000 1.232 23 I HN 0.536 nan 8.210 nan 0.000 0.503 24 I N 3.996 124.580 120.570 0.022 0.000 2.692 24 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 24 I C 0.955 177.107 176.117 0.059 0.000 1.159 24 I CA 0.282 61.623 61.300 0.069 0.000 1.423 24 I CB 0.595 38.675 38.000 0.133 0.000 1.380 24 I HN 0.568 nan 8.210 nan 0.000 0.580 25 G N 3.393 112.235 108.800 0.070 0.000 2.723 25 G HA2 0.447 4.406 3.960 -0.000 0.000 0.295 25 G HA3 0.447 4.406 3.960 -0.000 0.000 0.295 25 G C -0.691 174.252 174.900 0.071 0.000 1.464 25 G CA -0.390 44.744 45.100 0.057 0.000 1.012 25 G HN 0.509 nan 8.290 nan 0.000 0.522 26 T N 3.904 118.499 114.554 0.068 0.000 2.752 26 T HA 0.244 4.594 4.350 -0.000 0.000 0.295 26 T C 0.595 175.331 174.700 0.061 0.000 0.923 26 T CA -0.195 61.948 62.100 0.071 0.000 1.112 26 T CB 0.773 69.680 68.868 0.065 0.000 0.884 26 T HN 0.218 nan 8.240 nan 0.000 0.525 27 I N 3.838 124.449 120.570 0.068 0.000 2.371 27 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 27 I C 1.035 177.198 176.117 0.076 0.000 1.028 27 I CA -0.122 61.219 61.300 0.068 0.000 1.345 27 I CB 0.588 38.634 38.000 0.076 0.000 1.407 27 I HN 0.716 nan 8.210 nan 0.000 0.501 28 G N 6.934 115.773 108.800 0.065 0.000 2.735 28 G HA2 0.561 4.521 3.960 -0.000 0.000 0.301 28 G HA3 0.561 4.521 3.960 -0.000 0.000 0.301 28 G C -2.159 172.783 174.900 0.070 0.000 1.279 28 G CA -1.122 44.020 45.100 0.070 0.000 1.019 28 G HN 0.319 nan 8.290 nan 0.000 0.497 29 P HA -0.157 nan 4.420 nan 0.000 0.217 29 P C 1.501 178.829 177.300 0.047 0.000 1.162 29 P CA 1.572 64.716 63.100 0.074 0.000 0.901 29 P CB 0.168 31.918 31.700 0.083 0.000 0.793 30 K N -1.348 119.074 120.400 0.037 0.000 2.442 30 K HA -0.053 4.266 4.320 -0.000 0.000 0.198 30 K C 1.405 178.018 176.600 0.021 0.000 1.044 30 K CA 1.641 57.941 56.287 0.022 0.000 0.948 30 K CB -0.662 31.845 32.500 0.012 0.000 0.762 30 K HN 0.354 nan 8.250 nan 0.000 0.472 31 T N -3.279 111.293 114.554 0.031 0.000 3.003 31 T HA 0.074 4.424 4.350 -0.000 0.000 0.261 31 T C 0.546 175.270 174.700 0.040 0.000 1.003 31 T CA -0.492 61.627 62.100 0.033 0.000 0.917 31 T CB -0.060 68.829 68.868 0.035 0.000 1.084 31 T HN -0.072 nan 8.240 nan 0.000 0.522 32 N N 4.581 123.308 118.700 0.046 0.000 3.127 32 N HA 0.070 4.810 4.740 -0.000 0.000 0.317 32 N C -0.856 174.677 175.510 0.038 0.000 1.242 32 N CA -0.140 52.941 53.050 0.051 0.000 1.203 32 N CB -0.764 37.758 38.487 0.058 0.000 1.462 32 N HN 0.609 nan 8.380 nan 0.000 0.546 33 N N 0.354 119.076 118.700 0.037 0.000 2.718 33 N HA 0.136 4.876 4.740 -0.000 0.000 0.260 33 N C -2.776 172.754 175.510 0.034 0.000 1.089 33 N CA -1.011 52.057 53.050 0.031 0.000 1.021 33 N CB 1.400 39.901 38.487 0.023 0.000 1.618 33 N HN -0.133 nan 8.380 nan 0.000 0.554 34 P HA -0.285 nan 4.420 nan 0.000 0.224 34 P C 1.083 178.406 177.300 0.038 0.000 1.153 34 P CA 2.063 65.189 63.100 0.042 0.000 0.947 34 P CB 0.380 32.106 31.700 0.042 0.000 0.790 35 E N -1.270 118.948 120.200 0.031 0.000 2.048 35 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 35 E C 2.137 178.750 176.600 0.021 0.000 1.021 35 E CA 2.154 58.569 56.400 0.024 0.000 0.825 35 E CB -1.376 28.334 29.700 0.018 0.000 0.756 35 E HN 0.248 nan 8.360 nan 0.000 0.454 36 T N 1.094 115.661 114.554 0.021 0.000 2.674 36 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 36 T C 1.622 176.337 174.700 0.025 0.000 1.039 36 T CA 0.776 62.888 62.100 0.020 0.000 1.150 36 T CB -0.335 68.545 68.868 0.019 0.000 0.864 36 T HN 0.017 nan 8.240 nan 0.000 0.427 37 L N 1.451 122.693 121.223 0.032 0.000 2.197 37 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 37 L C 2.349 179.242 176.870 0.038 0.000 1.095 37 L CA 1.462 56.325 54.840 0.039 0.000 0.764 37 L CB -1.178 40.909 42.059 0.047 0.000 0.897 37 L HN 0.157 nan 8.230 nan 0.000 0.436 38 V N -0.550 119.387 119.914 0.037 0.000 2.273 38 V HA -0.163 3.957 4.120 -0.000 0.000 0.242 38 V C 2.735 178.841 176.094 0.020 0.000 1.035 38 V CA 1.343 63.667 62.300 0.040 0.000 1.013 38 V CB -0.802 31.047 31.823 0.044 0.000 0.652 38 V HN 0.505 nan 8.190 nan 0.000 0.452 39 A N -0.316 122.510 122.820 0.010 0.000 1.958 39 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 39 A C 2.114 179.701 177.584 0.006 0.000 1.178 39 A CA 2.103 54.139 52.037 -0.000 0.000 0.642 39 A CB -0.627 18.374 19.000 0.002 0.000 0.816 39 A HN 0.421 nan 8.150 nan 0.000 0.453 40 L N -0.786 120.445 121.223 0.014 0.000 2.017 40 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 40 L C 2.625 179.500 176.870 0.008 0.000 1.073 40 L CA 2.019 56.868 54.840 0.014 0.000 0.745 40 L CB -0.688 41.383 42.059 0.021 0.000 0.894 40 L HN 0.343 nan 8.230 nan 0.000 0.432 41 R N -0.910 119.597 120.500 0.012 0.000 2.115 41 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 41 R C 2.212 178.515 176.300 0.005 0.000 1.111 41 R CA 0.896 57.000 56.100 0.007 0.000 0.976 41 R CB -0.189 30.127 30.300 0.026 0.000 0.870 41 R HN 0.281 nan 8.270 nan 0.000 0.445 42 K N 0.143 120.545 120.400 0.003 0.000 2.097 42 K HA -0.053 4.266 4.320 -0.000 0.000 0.205 42 K C 2.074 178.667 176.600 -0.012 0.000 1.050 42 K CA 1.205 57.485 56.287 -0.012 0.000 0.938 42 K CB -0.033 32.446 32.500 -0.035 0.000 0.718 42 K HN 0.153 nan 8.250 nan 0.000 0.442 43 A N 0.230 123.046 122.820 -0.007 0.000 1.898 43 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 43 A C 1.579 179.159 177.584 -0.005 0.000 1.181 43 A CA 1.948 53.982 52.037 -0.004 0.000 0.620 43 A CB -0.164 18.838 19.000 0.004 0.000 0.819 43 A HN 0.450 nan 8.150 nan 0.000 0.442 44 G N -2.505 106.289 108.800 -0.011 0.000 3.800 44 G HA2 0.147 4.106 3.960 -0.000 0.000 0.221 44 G HA3 0.147 4.106 3.960 -0.000 0.000 0.221 44 G C -0.138 174.737 174.900 -0.041 0.000 0.893 44 G CA -0.074 45.013 45.100 -0.021 0.000 0.986 44 G HN 0.446 nan 8.290 nan 0.000 0.719 45 L N 1.447 122.651 121.223 -0.032 0.000 2.453 45 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 45 L C 0.857 177.675 176.870 -0.087 0.000 1.182 45 L CA 0.327 55.145 54.840 -0.038 0.000 0.858 45 L CB 0.499 42.552 42.059 -0.011 0.000 1.120 45 L HN 0.225 nan 8.230 nan 0.000 0.474 46 N N 3.559 122.188 118.700 -0.118 0.000 3.261 46 N HA 0.243 4.983 4.740 -0.000 0.000 0.217 46 N C -0.275 175.154 175.510 -0.135 0.000 1.152 46 N CA -0.148 52.756 53.050 -0.244 0.000 1.153 46 N CB -0.219 38.042 38.487 -0.377 0.000 1.474 46 N HN 0.286 nan 8.380 nan 0.000 0.577 47 I N 1.581 122.116 120.570 -0.058 0.000 2.779 47 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 47 I C -0.009 176.144 176.117 0.059 0.000 1.134 47 I CA -0.059 61.266 61.300 0.041 0.000 1.398 47 I CB 0.889 38.963 38.000 0.124 0.000 1.404 47 I HN -0.087 nan 8.210 nan 0.000 0.587 48 V N 6.193 126.152 119.914 0.075 0.000 2.407 48 V HA 0.417 4.536 4.120 -0.000 0.000 0.291 48 V C 0.212 176.340 176.094 0.057 0.000 1.018 48 V CA -0.910 61.432 62.300 0.070 0.000 0.842 48 V CB 1.385 33.252 31.823 0.074 0.000 0.996 48 V HN 0.528 nan 8.190 nan 0.000 0.426 49 R N 4.030 124.581 120.500 0.085 0.000 2.390 49 R HA 0.510 4.849 4.340 -0.000 0.000 0.291 49 R C -0.641 175.692 176.300 0.055 0.000 1.070 49 R CA -0.349 55.799 56.100 0.080 0.000 1.014 49 R CB 1.084 31.494 30.300 0.184 0.000 1.007 49 R HN 0.636 nan 8.270 nan 0.000 0.466 50 M N 3.745 123.360 119.600 0.024 0.000 2.065 50 M HA 0.134 4.614 4.480 -0.000 0.000 0.308 50 M C -0.451 175.898 176.300 0.082 0.000 0.939 50 M CA -0.520 54.812 55.300 0.054 0.000 0.890 50 M CB 0.623 33.311 32.600 0.147 0.000 1.383 50 M HN 0.287 nan 8.290 nan 0.000 0.381 51 N N 2.097 120.818 118.700 0.036 0.000 2.406 51 N HA 0.017 4.757 4.740 -0.000 0.000 0.269 51 N C -0.359 175.145 175.510 -0.011 0.000 1.210 51 N CA 0.386 53.457 53.050 0.035 0.000 0.966 51 N CB 0.151 38.636 38.487 -0.004 0.000 1.293 51 N HN 0.435 nan 8.380 nan 0.000 0.491 52 F N 1.603 121.435 119.950 -0.197 0.000 2.754 52 F HA 0.111 4.639 4.527 0.001 0.000 0.303 52 F C 2.065 177.833 175.800 -0.054 0.000 1.196 52 F CA 0.088 57.999 58.000 -0.147 0.000 1.416 52 F CB -0.140 38.755 39.000 -0.175 0.000 1.092 52 F HN 0.469 nan 8.300 nan 0.000 0.541 53 S N -1.532 114.149 115.700 -0.031 0.000 2.387 53 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 53 S C 0.334 174.856 174.600 -0.129 0.000 1.026 53 S CA 0.730 58.831 58.200 -0.165 0.000 0.972 53 S CB -0.204 62.747 63.200 -0.416 0.000 0.814 53 S HN 0.415 nan 8.310 nan 0.000 0.477 54 H N -1.095 117.950 119.070 -0.042 0.000 2.637 54 H HA 0.588 5.144 4.556 -0.000 0.000 0.363 54 H C 0.091 175.233 175.328 -0.309 0.000 1.131 54 H CA -0.414 55.536 56.048 -0.163 0.000 1.183 54 H CB 1.855 31.526 29.762 -0.152 0.000 1.637 54 H HN 0.338 nan 8.280 nan 0.000 0.531 55 G N 0.986 109.516 108.800 -0.449 0.000 2.674 55 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 55 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 55 G C -0.754 173.729 174.900 -0.696 0.000 1.195 55 G CA -0.734 43.827 45.100 -0.899 0.000 0.776 55 G HN 0.561 nan 8.290 nan 0.000 0.654 56 S N -0.491 114.999 115.700 -0.350 0.000 2.707 56 S HA 0.559 5.029 4.470 -0.000 0.000 0.276 56 S C 1.197 175.534 174.600 -0.438 0.000 1.179 56 S CA -0.283 57.740 58.200 -0.295 0.000 0.992 56 S CB 0.604 63.818 63.200 0.024 0.000 1.030 56 S HN 0.544 nan 8.310 nan 0.000 0.554 57 Y N 1.247 121.414 120.300 -0.223 0.000 2.365 57 Y HA -0.148 4.402 4.550 -0.000 0.000 0.287 57 Y C 2.458 178.292 175.900 -0.110 0.000 1.162 57 Y CA 1.256 59.175 58.100 -0.303 0.000 1.260 57 Y CB -0.208 38.124 38.460 -0.214 0.000 0.976 57 Y HN 0.672 nan 8.280 nan 0.000 0.548 58 E N -1.851 118.375 120.200 0.043 0.000 2.276 58 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 58 E C 1.379 177.936 176.600 -0.072 0.000 0.983 58 E CA 0.574 56.989 56.400 0.024 0.000 0.861 58 E CB -0.949 28.730 29.700 -0.034 0.000 0.817 58 E HN 0.469 nan 8.360 nan 0.000 0.485 59 Y N 1.384 121.524 120.300 -0.267 0.000 2.403 59 Y HA -0.113 4.436 4.550 -0.003 0.000 0.291 59 Y C 1.651 177.343 175.900 -0.347 0.000 1.143 59 Y CA 1.792 59.677 58.100 -0.359 0.000 1.257 59 Y CB -0.013 38.107 38.460 -0.566 0.000 0.984 59 Y HN 0.283 nan 8.280 nan 0.000 0.550 60 H N -2.909 116.161 119.070 0.001 0.000 2.501 60 H HA 0.069 4.624 4.556 -0.001 0.000 0.281 60 H C 1.993 177.447 175.328 0.210 0.000 0.988 60 H CA -0.048 56.003 56.048 0.005 0.000 1.232 60 H CB 0.177 29.776 29.762 -0.272 0.000 1.455 60 H HN -0.212 nan 8.280 nan 0.000 0.501 61 K N 1.561 122.225 120.400 0.440 0.000 2.360 61 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 61 K C 1.948 178.679 176.600 0.218 0.000 1.046 61 K CA 1.328 57.875 56.287 0.432 0.000 0.940 61 K CB -0.049 32.716 32.500 0.441 0.000 0.748 61 K HN 0.400 nan 8.250 nan 0.000 0.465 62 S N -0.966 114.826 115.700 0.154 0.000 2.414 62 S HA -0.046 4.423 4.470 -0.000 0.000 0.227 62 S C 2.097 176.757 174.600 0.100 0.000 1.022 62 S CA 0.745 58.997 58.200 0.087 0.000 0.958 62 S CB -0.253 62.962 63.200 0.026 0.000 0.797 62 S HN -0.005 nan 8.310 nan 0.000 0.493 63 V N 2.409 122.407 119.914 0.139 0.000 2.346 63 V HA -0.011 4.109 4.120 -0.000 0.000 0.244 63 V C 2.426 178.596 176.094 0.127 0.000 1.037 63 V CA 1.461 63.840 62.300 0.133 0.000 1.029 63 V CB -0.763 31.157 31.823 0.162 0.000 0.663 63 V HN 0.471 nan 8.190 nan 0.000 0.454 64 I N 0.254 120.919 120.570 0.158 0.000 2.315 64 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 64 I C 2.196 178.363 176.117 0.084 0.000 1.125 64 I CA 1.636 63.009 61.300 0.122 0.000 1.392 64 I CB -0.446 37.631 38.000 0.129 0.000 1.065 64 I HN 0.365 nan 8.210 nan 0.000 0.424 65 D N 0.607 121.057 120.400 0.082 0.000 2.149 65 D HA -0.091 4.549 4.640 -0.000 0.000 0.206 65 D C 1.896 178.230 176.300 0.058 0.000 0.967 65 D CA 0.907 54.943 54.000 0.060 0.000 0.848 65 D CB -0.315 40.517 40.800 0.054 0.000 0.998 65 D HN 0.283 nan 8.370 nan 0.000 0.474 66 N N 1.445 120.182 118.700 0.062 0.000 2.149 66 N HA -0.140 4.599 4.740 -0.000 0.000 0.188 66 N C 1.744 177.291 175.510 0.062 0.000 1.019 66 N CA 1.112 54.196 53.050 0.057 0.000 0.857 66 N CB -0.350 38.171 38.487 0.056 0.000 0.997 66 N HN 0.120 nan 8.380 nan 0.000 0.426 67 A N 1.713 124.575 122.820 0.071 0.000 1.845 67 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 67 A C 2.246 179.873 177.584 0.072 0.000 1.195 67 A CA 1.083 53.165 52.037 0.075 0.000 0.616 67 A CB -0.395 18.657 19.000 0.087 0.000 0.832 67 A HN 0.067 nan 8.150 nan 0.000 0.443 68 R N -0.260 120.282 120.500 0.069 0.000 2.139 68 R HA -0.110 4.230 4.340 -0.000 0.000 0.243 68 R C 2.040 178.372 176.300 0.055 0.000 1.145 68 R CA 1.244 57.381 56.100 0.061 0.000 0.976 68 R CB -0.379 29.950 30.300 0.049 0.000 0.866 68 R HN 0.443 nan 8.270 nan 0.000 0.449 69 K N 0.238 120.671 120.400 0.053 0.000 2.001 69 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 69 K C 1.985 178.622 176.600 0.061 0.000 1.048 69 K CA 1.602 57.920 56.287 0.051 0.000 0.932 69 K CB -0.168 32.360 32.500 0.047 0.000 0.715 69 K HN 0.136 nan 8.250 nan 0.000 0.437 70 S N 1.674 117.414 115.700 0.066 0.000 2.407 70 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 70 S C 1.738 176.395 174.600 0.095 0.000 1.036 70 S CA 1.424 59.672 58.200 0.080 0.000 1.013 70 S CB -0.321 62.923 63.200 0.073 0.000 0.820 70 S HN 0.399 nan 8.310 nan 0.000 0.476 71 E N 0.952 121.198 120.200 0.077 0.000 2.046 71 E HA -0.136 4.213 4.350 -0.000 0.000 0.190 71 E C 2.171 178.801 176.600 0.051 0.000 0.982 71 E CA 0.967 57.407 56.400 0.068 0.000 0.800 71 E CB -0.179 29.556 29.700 0.058 0.000 0.756 71 E HN 0.400 nan 8.360 nan 0.000 0.449 72 E N 1.252 121.481 120.200 0.048 0.000 2.012 72 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 72 E C 2.086 178.715 176.600 0.049 0.000 1.007 72 E CA 0.867 57.289 56.400 0.036 0.000 0.816 72 E CB -0.350 29.372 29.700 0.036 0.000 0.762 72 E HN 0.068 nan 8.360 nan 0.000 0.451 73 L N -1.446 119.825 121.223 0.081 0.000 2.051 73 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 73 L C 0.361 177.360 176.870 0.215 0.000 1.076 73 L CA 1.426 56.340 54.840 0.122 0.000 0.758 73 L CB -0.052 42.077 42.059 0.116 0.000 0.890 73 L HN 0.216 nan 8.230 nan 0.000 0.433 74 Y N -1.799 118.523 120.300 0.037 0.000 2.252 74 Y HA 0.154 4.704 4.550 0.000 0.000 0.321 74 Y C -1.941 173.990 175.900 0.051 0.000 1.208 74 Y CA -1.852 56.273 58.100 0.042 0.000 1.258 74 Y CB 0.982 39.464 38.460 0.036 0.000 1.235 74 Y HN -0.210 nan 8.280 nan 0.000 0.408 75 P HA -0.207 nan 4.420 nan 0.000 0.212 75 P C 1.279 178.632 177.300 0.088 0.000 1.174 75 P CA 3.038 66.126 63.100 -0.021 0.000 0.934 75 P CB 0.169 31.822 31.700 -0.078 0.000 0.791 76 G N 0.463 109.336 108.800 0.122 0.000 2.815 76 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.326 76 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.326 76 G C 0.007 175.024 174.900 0.194 0.000 1.191 76 G CA 0.581 45.814 45.100 0.222 0.000 0.965 76 G HN 0.448 nan 8.290 nan 0.000 0.564 77 R N 1.110 121.691 120.500 0.135 0.000 2.532 77 R HA 0.432 4.771 4.340 -0.000 0.000 0.297 77 R C -2.843 173.508 176.300 0.085 0.000 0.984 77 R CA -1.918 54.247 56.100 0.108 0.000 0.884 77 R CB 1.954 32.290 30.300 0.060 0.000 1.182 77 R HN 0.235 nan 8.270 nan 0.000 0.442 78 P HA -0.178 nan 4.420 nan 0.000 0.185 78 P C 0.194 177.555 177.300 0.101 0.000 0.860 78 P CA 0.400 63.561 63.100 0.102 0.000 1.176 78 P CB -0.085 31.636 31.700 0.036 0.000 1.233 79 L N 2.561 123.810 121.223 0.042 0.000 2.615 79 L HA 0.110 4.450 4.340 -0.000 0.000 0.271 79 L C 0.459 177.345 176.870 0.028 0.000 1.183 79 L CA 0.323 55.176 54.840 0.022 0.000 0.933 79 L CB -0.343 41.747 42.059 0.051 0.000 1.199 79 L HN 0.230 nan 8.230 nan 0.000 0.487 80 A N 6.957 129.780 122.820 0.005 0.000 2.286 80 A HA 0.677 4.997 4.320 -0.000 0.000 0.286 80 A C -0.199 177.526 177.584 0.236 0.000 1.097 80 A CA -0.535 51.500 52.037 -0.004 0.000 0.821 80 A CB 0.692 19.695 19.000 0.003 0.000 1.076 80 A HN 0.755 nan 8.150 nan 0.000 0.490 81 I N 1.175 122.073 120.570 0.547 0.000 2.476 81 I HA 0.469 4.639 4.170 -0.000 0.000 0.281 81 I C 0.329 176.486 176.117 0.068 0.000 1.040 81 I CA -0.130 61.297 61.300 0.212 0.000 1.094 81 I CB 1.614 39.667 38.000 0.088 0.000 1.219 81 I HN 0.710 nan 8.210 nan 0.000 0.450 82 A N 6.610 129.384 122.820 -0.076 0.000 2.282 82 A HA 0.836 5.155 4.320 -0.000 0.000 0.319 82 A C -0.924 176.462 177.584 -0.329 0.000 1.121 82 A CA -0.534 51.289 52.037 -0.357 0.000 0.836 82 A CB 1.388 19.873 19.000 -0.859 0.000 1.146 82 A HN 0.744 nan 8.150 nan 0.000 0.494 83 L N 1.587 122.561 121.223 -0.415 0.000 2.366 83 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 83 L C -0.881 175.811 176.870 -0.297 0.000 1.010 83 L CA -0.479 54.174 54.840 -0.311 0.000 0.879 83 L CB 0.904 42.746 42.059 -0.361 0.000 1.228 83 L HN 0.720 nan 8.230 nan 0.000 0.439 84 D N 4.026 124.346 120.400 -0.134 0.000 2.402 84 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 84 D C 0.166 176.487 176.300 0.035 0.000 1.226 84 D CA -0.010 54.008 54.000 0.029 0.000 0.918 84 D CB 0.945 41.836 40.800 0.151 0.000 1.043 84 D HN 0.592 nan 8.370 nan 0.000 0.506 85 T N 1.060 115.610 114.554 -0.007 0.000 2.937 85 T HA -0.031 4.318 4.350 -0.000 0.000 0.316 85 T C 0.536 175.286 174.700 0.082 0.000 1.079 85 T CA -0.479 61.622 62.100 0.001 0.000 1.131 85 T CB 1.156 70.023 68.868 -0.003 0.000 1.000 85 T HN 0.309 nan 8.240 nan 0.000 0.549 86 K N 2.727 123.180 120.400 0.088 0.000 2.265 86 K HA 0.310 4.630 4.320 -0.000 0.000 0.242 86 K C 1.085 177.725 176.600 0.067 0.000 1.137 86 K CA -0.621 55.717 56.287 0.084 0.000 1.082 86 K CB -0.538 31.997 32.500 0.059 0.000 1.731 86 K HN 0.886 nan 8.250 nan 0.000 0.392 87 G N 3.037 111.915 108.800 0.129 0.000 2.347 87 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.426 87 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.426 87 G C -1.943 172.907 174.900 -0.084 0.000 1.302 87 G CA -0.692 44.464 45.100 0.093 0.000 1.226 87 G HN 0.531 nan 8.290 nan 0.000 0.684 88 P HA 0.153 nan 4.420 nan 0.000 0.237 88 P C -0.367 176.588 177.300 -0.574 0.000 1.788 88 P CA 0.156 63.066 63.100 -0.317 0.000 1.061 88 P CB -0.366 31.182 31.700 -0.253 0.000 1.967 89 E N 2.908 122.808 120.200 -0.500 0.000 2.222 89 E HA 0.443 4.792 4.350 -0.000 0.000 0.272 89 E C -0.510 175.902 176.600 -0.314 0.000 0.982 89 E CA -1.050 55.034 56.400 -0.527 0.000 0.842 89 E CB 1.087 30.575 29.700 -0.354 0.000 1.144 89 E HN 0.012 nan 8.360 nan 0.000 0.397 90 I N 1.471 121.892 120.570 -0.250 0.000 2.577 90 I HA 0.483 4.653 4.170 -0.000 0.000 0.305 90 I C 0.367 176.411 176.117 -0.122 0.000 0.986 90 I CA -0.769 60.437 61.300 -0.156 0.000 1.189 90 I CB 0.980 38.931 38.000 -0.082 0.000 1.355 90 I HN 0.653 nan 8.210 nan 0.000 0.476 91 R N 1.510 121.929 120.500 -0.135 0.000 2.626 91 R HA 0.400 4.739 4.340 -0.000 0.000 0.274 91 R C -0.607 175.559 176.300 -0.224 0.000 1.031 91 R CA -0.627 55.366 56.100 -0.178 0.000 0.898 91 R CB 2.685 32.845 30.300 -0.233 0.000 1.222 91 R HN 0.841 nan 8.270 nan 0.000 0.455 92 T N -0.703 113.719 114.554 -0.219 0.000 2.828 92 T HA 0.383 4.733 4.350 -0.000 0.000 0.290 92 T C 0.923 175.517 174.700 -0.177 0.000 1.019 92 T CA -0.446 61.542 62.100 -0.187 0.000 1.031 92 T CB 1.302 70.086 68.868 -0.140 0.000 1.001 92 T HN 0.617 nan 8.240 nan 0.000 0.531 93 G N 0.407 109.213 108.800 0.010 0.000 2.489 93 G HA2 0.504 4.464 3.960 -0.000 0.000 0.271 93 G HA3 0.504 4.464 3.960 -0.000 0.000 0.271 93 G C -0.428 174.643 174.900 0.285 0.000 1.427 93 G CA -0.768 44.418 45.100 0.143 0.000 1.057 93 G HN 0.881 nan 8.290 nan 0.000 0.532 94 T N 0.060 114.714 114.554 0.166 0.000 2.867 94 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 94 T C 0.894 175.615 174.700 0.036 0.000 1.000 94 T CA -0.107 62.026 62.100 0.056 0.000 1.042 94 T CB 1.337 70.158 68.868 -0.078 0.000 0.973 94 T HN 0.846 nan 8.240 nan 0.000 0.465 95 T N 0.217 114.794 114.554 0.037 0.000 2.640 95 T HA 0.042 4.392 4.350 -0.000 0.000 0.316 95 T C 1.833 176.553 174.700 0.033 0.000 1.036 95 T CA 0.356 62.485 62.100 0.049 0.000 1.009 95 T CB -0.077 68.823 68.868 0.054 0.000 1.017 95 T HN 0.666 nan 8.240 nan 0.000 0.530 96 T N 0.672 115.254 114.554 0.047 0.000 2.595 96 T HA -0.129 4.221 4.350 -0.000 0.000 0.264 96 T C 0.570 175.280 174.700 0.017 0.000 1.058 96 T CA 1.449 63.569 62.100 0.034 0.000 1.166 96 T CB -0.881 68.014 68.868 0.045 0.000 0.863 96 T HN 0.913 nan 8.240 nan 0.000 0.415 97 N N 1.113 119.827 118.700 0.024 0.000 2.648 97 N HA 0.486 5.226 4.740 -0.000 0.000 0.261 97 N C -1.524 173.999 175.510 0.022 0.000 1.138 97 N CA -0.523 52.535 53.050 0.014 0.000 0.804 97 N CB 0.879 39.374 38.487 0.014 0.000 1.237 97 N HN 0.242 nan 8.380 nan 0.000 0.532 98 D N 0.077 120.482 120.400 0.009 0.000 10.957 98 D HA -0.209 4.431 4.640 -0.000 0.000 0.361 98 D C -0.388 175.935 176.300 0.039 0.000 3.111 98 D CA 0.351 54.359 54.000 0.012 0.000 2.605 98 D CB 0.318 41.129 40.800 0.018 0.000 1.159 98 D HN 0.294 nan 8.370 nan 0.000 0.941 99 V N 2.374 122.310 119.914 0.036 0.000 2.841 99 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 99 V C 1.203 177.371 176.094 0.124 0.000 0.951 99 V CA 0.823 63.151 62.300 0.047 0.000 1.170 99 V CB -0.698 31.146 31.823 0.035 0.000 0.936 99 V HN 0.368 nan 8.190 nan 0.000 0.473 100 D N 2.237 122.707 120.400 0.116 0.000 2.398 100 D HA 0.235 4.874 4.640 -0.000 0.000 0.264 100 D C -0.031 176.429 176.300 0.267 0.000 1.263 100 D CA -0.086 54.038 54.000 0.207 0.000 1.037 100 D CB 0.545 41.425 40.800 0.134 0.000 1.101 100 D HN 0.473 nan 8.370 nan 0.000 0.551 101 Y N -0.692 119.630 120.300 0.036 0.000 2.577 101 Y HA 0.271 4.819 4.550 -0.002 0.000 0.307 101 Y C -1.992 173.936 175.900 0.047 0.000 0.940 101 Y CA -1.685 56.439 58.100 0.039 0.000 1.132 101 Y CB 0.634 39.111 38.460 0.028 0.000 1.184 101 Y HN -0.047 nan 8.280 nan 0.000 0.611 102 P HA 0.239 nan 4.420 nan 0.000 0.279 102 P C -0.247 177.127 177.300 0.124 0.000 1.318 102 P CA 0.272 63.449 63.100 0.129 0.000 0.819 102 P CB 0.484 32.261 31.700 0.128 0.000 0.927 103 I N 5.792 126.432 120.570 0.116 0.000 2.310 103 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 103 I C -2.122 174.068 176.117 0.121 0.000 1.073 103 I CA -2.453 58.909 61.300 0.103 0.000 1.216 103 I CB 0.765 38.818 38.000 0.087 0.000 1.415 103 I HN 0.070 nan 8.210 nan 0.000 0.480 104 P HA 0.179 nan 4.420 nan 0.000 0.276 104 P C -2.154 175.195 177.300 0.081 0.000 1.235 104 P CA -1.282 61.955 63.100 0.228 0.000 0.772 104 P CB 0.479 32.244 31.700 0.107 0.000 0.871 105 P HA 0.111 nan 4.420 nan 0.000 0.244 105 P C 0.310 177.590 177.300 -0.034 0.000 1.191 105 P CA 0.773 63.886 63.100 0.021 0.000 0.829 105 P CB 0.520 32.244 31.700 0.039 0.000 1.008 106 N N -2.006 116.669 118.700 -0.043 0.000 2.804 106 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 106 N C -0.381 175.075 175.510 -0.089 0.000 1.303 106 N CA -0.195 52.790 53.050 -0.108 0.000 2.109 106 N CB -1.196 37.252 38.487 -0.066 0.000 1.106 106 N HN 0.113 nan 8.380 nan 0.000 0.740 107 H N 0.245 119.263 119.070 -0.086 0.000 2.551 107 H HA 0.435 4.991 4.556 -0.001 0.000 0.358 107 H C 0.237 175.528 175.328 -0.062 0.000 1.151 107 H CA -0.303 55.711 56.048 -0.056 0.000 1.374 107 H CB 0.704 30.453 29.762 -0.023 0.000 1.473 107 H HN 0.185 nan 8.280 nan 0.000 0.574 108 E N 3.703 123.884 120.200 -0.031 0.000 2.322 108 E HA 0.402 4.752 4.350 -0.000 0.000 0.257 108 E C -0.099 176.528 176.600 0.045 0.000 1.155 108 E CA -0.924 55.426 56.400 -0.084 0.000 0.936 108 E CB 1.549 31.227 29.700 -0.038 0.000 1.130 108 E HN 0.837 nan 8.360 nan 0.000 0.465 109 M N -1.247 118.345 119.600 -0.012 0.000 2.918 109 M HA 0.406 4.886 4.480 -0.000 0.000 0.272 109 M C -1.657 174.624 176.300 -0.032 0.000 1.082 109 M CA -0.983 54.360 55.300 0.071 0.000 0.799 109 M CB 0.927 33.661 32.600 0.224 0.000 1.659 109 M HN 0.534 nan 8.290 nan 0.000 0.533 110 I N 1.404 121.997 120.570 0.038 0.000 2.532 110 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 110 I C -1.651 174.597 176.117 0.218 0.000 1.014 110 I CA -0.024 61.285 61.300 0.016 0.000 1.340 110 I CB 0.850 38.829 38.000 -0.036 0.000 1.422 110 I HN 0.527 nan 8.210 nan 0.000 0.528 111 F N 5.314 125.149 119.950 -0.192 0.000 2.496 111 F HA 0.452 4.979 4.527 -0.000 0.000 0.341 111 F C 0.144 175.736 175.800 -0.346 0.000 1.134 111 F CA -0.826 57.018 58.000 -0.261 0.000 0.968 111 F CB 1.405 40.255 39.000 -0.250 0.000 1.205 111 F HN 0.525 nan 8.300 nan 0.000 0.436 112 T N -1.560 112.739 114.554 -0.426 0.000 2.922 112 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 112 T C 0.437 174.532 174.700 -1.007 0.000 1.005 112 T CA -0.546 61.180 62.100 -0.623 0.000 0.982 112 T CB 1.827 70.323 68.868 -0.620 0.000 1.158 112 T HN 0.493 nan 8.240 nan 0.000 0.566 113 T N -2.686 111.473 114.554 -0.657 0.000 3.769 113 T HA 0.191 4.540 4.350 -0.000 0.000 0.317 113 T C 0.090 174.847 174.700 0.094 0.000 0.931 113 T CA -0.405 61.492 62.100 -0.339 0.000 1.005 113 T CB -0.349 68.430 68.868 -0.148 0.000 1.202 113 T HN 0.790 nan 8.240 nan 0.000 0.501 114 D N 1.384 121.957 120.400 0.288 0.000 2.463 114 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 114 D C 0.153 176.685 176.300 0.387 0.000 1.174 114 D CA -0.061 54.139 54.000 0.333 0.000 0.829 114 D CB -0.190 40.760 40.800 0.250 0.000 0.993 114 D HN 0.361 nan 8.370 nan 0.000 0.497 115 D N 0.915 121.612 120.400 0.494 0.000 2.601 115 D HA -0.268 4.372 4.640 -0.000 0.000 0.180 115 D C 1.396 177.611 176.300 -0.142 0.000 1.213 115 D CA 1.245 55.236 54.000 -0.015 0.000 1.112 115 D CB -0.779 40.038 40.800 0.028 0.000 1.132 115 D HN 0.383 nan 8.370 nan 0.000 0.418 116 K N -0.256 120.194 120.400 0.084 0.000 2.113 116 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 116 K C 1.421 177.826 176.600 -0.325 0.000 1.047 116 K CA 1.621 57.842 56.287 -0.110 0.000 0.928 116 K CB -0.155 32.284 32.500 -0.102 0.000 0.716 116 K HN 0.413 nan 8.250 nan 0.000 0.446 117 Y N -1.346 118.861 120.300 -0.154 0.000 2.531 117 Y HA 0.292 4.842 4.550 -0.001 0.000 0.249 117 Y C 1.596 177.165 175.900 -0.552 0.000 1.168 117 Y CA -0.159 57.848 58.100 -0.155 0.000 1.226 117 Y CB -0.162 38.437 38.460 0.232 0.000 1.177 117 Y HN -0.035 nan 8.280 nan 0.000 0.527 118 A N 1.150 123.406 122.820 -0.939 0.000 1.997 118 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 118 A C 1.560 178.983 177.584 -0.267 0.000 1.172 118 A CA 2.064 53.620 52.037 -0.803 0.000 0.645 118 A CB -0.425 18.236 19.000 -0.566 0.000 0.813 118 A HN 0.390 nan 8.150 nan 0.000 0.454 119 K N -1.733 118.557 120.400 -0.184 0.000 2.726 119 K HA 0.710 5.030 4.320 -0.000 0.000 0.209 119 K C 0.144 176.713 176.600 -0.052 0.000 1.082 119 K CA 0.678 56.909 56.287 -0.093 0.000 1.081 119 K CB 0.311 32.755 32.500 -0.092 0.000 0.830 119 K HN 0.293 nan 8.250 nan 0.000 0.470 120 A N -0.075 122.734 122.820 -0.018 0.000 2.736 120 A HA 0.142 4.462 4.320 -0.000 0.000 0.222 120 A C 0.315 177.963 177.584 0.106 0.000 1.267 120 A CA -0.320 51.737 52.037 0.034 0.000 1.026 120 A CB -0.794 18.215 19.000 0.016 0.000 1.281 120 A HN 0.492 nan 8.150 nan 0.000 0.577 121 C N 0.682 120.058 119.300 0.127 0.000 2.596 121 C HA 0.552 5.011 4.460 -0.000 0.000 0.414 121 C C -0.246 174.825 174.990 0.136 0.000 1.396 121 C CA -0.192 58.934 59.018 0.180 0.000 1.698 121 C CB -0.309 27.547 27.740 0.194 0.000 2.572 121 C HN 0.513 nan 8.230 nan 0.000 0.604 122 D N 2.094 122.583 120.400 0.149 0.000 2.795 122 D HA 0.170 4.810 4.640 -0.000 0.000 0.206 122 D C 0.241 176.631 176.300 0.149 0.000 1.278 122 D CA 0.012 54.092 54.000 0.134 0.000 0.839 122 D CB 1.280 42.145 40.800 0.108 0.000 1.700 122 D HN 0.886 nan 8.370 nan 0.000 0.549 123 D N 1.667 122.172 120.400 0.176 0.000 4.581 123 D HA -0.272 4.368 4.640 -0.000 0.000 0.261 123 D C 0.588 177.029 176.300 0.237 0.000 0.490 123 D CA 1.872 55.991 54.000 0.199 0.000 1.265 123 D CB -0.263 40.587 40.800 0.083 0.000 0.776 123 D HN 0.575 nan 8.370 nan 0.000 0.351 124 K N 1.247 121.734 120.400 0.145 0.000 2.665 124 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 124 K C 0.878 177.560 176.600 0.138 0.000 1.021 124 K CA 0.438 56.806 56.287 0.135 0.000 1.066 124 K CB 0.065 32.614 32.500 0.083 0.000 0.849 124 K HN 0.509 nan 8.250 nan 0.000 0.500 125 I N -1.049 119.626 120.570 0.175 0.000 2.608 125 I HA 0.201 4.371 4.170 -0.000 0.000 0.303 125 I C -2.142 174.079 176.117 0.175 0.000 1.865 125 I CA -0.576 60.809 61.300 0.141 0.000 0.936 125 I CB 1.774 39.807 38.000 0.055 0.000 1.476 125 I HN -0.034 nan 8.210 nan 0.000 0.610 126 M N 4.517 124.186 119.600 0.114 0.000 2.449 126 M HA 0.348 4.828 4.480 -0.000 0.000 0.291 126 M C -2.246 173.910 176.300 -0.239 0.000 1.148 126 M CA -0.336 54.944 55.300 -0.033 0.000 0.925 126 M CB 1.602 34.122 32.600 -0.134 0.000 1.767 126 M HN 0.646 nan 8.290 nan 0.000 0.503 127 Y N 1.624 121.750 120.300 -0.290 0.000 2.432 127 Y HA 0.751 5.301 4.550 -0.000 0.000 0.322 127 Y C -0.001 175.678 175.900 -0.368 0.000 1.246 127 Y CA -0.105 57.834 58.100 -0.268 0.000 1.268 127 Y CB 1.654 40.056 38.460 -0.098 0.000 1.276 127 Y HN 0.430 nan 8.280 nan 0.000 0.499 128 V N -1.111 118.675 119.914 -0.215 0.000 2.851 128 V HA 0.367 4.487 4.120 -0.000 0.000 0.307 128 V C -0.315 175.750 176.094 -0.048 0.000 1.129 128 V CA -1.079 61.108 62.300 -0.188 0.000 0.932 128 V CB 1.831 33.502 31.823 -0.253 0.000 1.024 128 V HN 0.656 nan 8.190 nan 0.000 0.426 129 D N 0.883 121.258 120.400 -0.043 0.000 2.103 129 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 129 D C 0.725 177.061 176.300 0.061 0.000 0.997 129 D CA 1.973 55.966 54.000 -0.012 0.000 0.833 129 D CB -0.189 40.564 40.800 -0.077 0.000 0.961 129 D HN 0.669 nan 8.370 nan 0.000 0.447 130 Y N 2.428 122.679 120.300 -0.081 0.000 2.854 130 Y HA -0.113 4.437 4.550 -0.000 0.000 0.372 130 Y C 1.334 177.200 175.900 -0.057 0.000 1.330 130 Y CA -0.095 57.965 58.100 -0.067 0.000 1.765 130 Y CB -0.318 38.101 38.460 -0.069 0.000 1.277 130 Y HN -0.062 nan 8.280 nan 0.000 0.498 131 K N 2.539 123.095 120.400 0.260 0.000 2.211 131 K HA -0.137 4.182 4.320 -0.000 0.000 0.203 131 K C 0.924 177.547 176.600 0.038 0.000 1.050 131 K CA 0.890 57.242 56.287 0.109 0.000 0.945 131 K CB 0.282 32.843 32.500 0.100 0.000 0.732 131 K HN 0.431 nan 8.250 nan 0.000 0.451 132 N N 1.262 120.005 118.700 0.071 0.000 2.270 132 N HA 0.065 4.804 4.740 -0.000 0.000 0.198 132 N C 1.216 176.362 175.510 -0.607 0.000 1.117 132 N CA -0.050 52.909 53.050 -0.151 0.000 0.845 132 N CB 0.095 38.615 38.487 0.055 0.000 0.980 132 N HN 0.147 nan 8.380 nan 0.000 0.486 133 I N -0.010 120.061 120.570 -0.832 0.000 2.315 133 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 133 I C 2.062 177.941 176.117 -0.397 0.000 1.125 133 I CA 1.235 62.037 61.300 -0.831 0.000 1.392 133 I CB -0.083 37.675 38.000 -0.403 0.000 1.065 133 I HN 0.077 nan 8.210 nan 0.000 0.424 134 T N -0.574 113.824 114.554 -0.260 0.000 2.897 134 T HA -0.247 4.103 4.350 -0.000 0.000 0.271 134 T C 1.803 176.417 174.700 -0.143 0.000 1.084 134 T CA 1.989 63.993 62.100 -0.159 0.000 1.123 134 T CB -0.134 68.666 68.868 -0.113 0.000 0.865 134 T HN 0.318 nan 8.240 nan 0.000 0.496 135 K N -0.139 120.155 120.400 -0.177 0.000 2.168 135 K HA 0.291 4.611 4.320 -0.000 0.000 0.201 135 K C 2.037 178.565 176.600 -0.120 0.000 1.049 135 K CA 0.721 56.935 56.287 -0.123 0.000 0.974 135 K CB -0.608 31.834 32.500 -0.097 0.000 0.792 135 K HN 0.192 nan 8.250 nan 0.000 0.463 136 V N 0.462 120.264 119.914 -0.186 0.000 2.379 136 V HA 0.137 4.256 4.120 -0.000 0.000 0.245 136 V C 0.895 176.937 176.094 -0.088 0.000 1.044 136 V CA 0.859 63.086 62.300 -0.121 0.000 1.036 136 V CB 0.061 31.804 31.823 -0.133 0.000 0.664 136 V HN 0.259 nan 8.190 nan 0.000 0.453 137 I N 0.353 120.850 120.570 -0.121 0.000 2.532 137 I HA 0.328 4.497 4.170 -0.000 0.000 0.292 137 I C -0.081 176.000 176.117 -0.060 0.000 1.014 137 I CA 0.250 61.507 61.300 -0.070 0.000 1.340 137 I CB 1.310 39.267 38.000 -0.070 0.000 1.422 137 I HN 0.349 nan 8.210 nan 0.000 0.528 138 S N 4.952 120.630 115.700 -0.037 0.000 2.661 138 S HA 0.710 5.180 4.470 -0.000 0.000 0.285 138 S C -0.468 174.114 174.600 -0.030 0.000 1.138 138 S CA -0.856 57.324 58.200 -0.035 0.000 0.855 138 S CB 1.430 64.615 63.200 -0.025 0.000 1.136 138 S HN 0.839 nan 8.310 nan 0.000 0.484 139 A N 0.141 122.942 122.820 -0.032 0.000 2.587 139 A HA 0.476 4.795 4.320 -0.000 0.000 0.233 139 A C 1.540 179.111 177.584 -0.021 0.000 1.049 139 A CA 0.734 52.752 52.037 -0.031 0.000 0.754 139 A CB -1.260 17.721 19.000 -0.030 0.000 0.977 139 A HN 2.306 nan 8.150 nan 0.000 0.509 140 G N 1.404 110.191 108.800 -0.021 0.000 2.258 140 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.233 140 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.233 140 G C 0.483 175.383 174.900 0.000 0.000 1.006 140 G CA 0.204 45.297 45.100 -0.012 0.000 0.620 140 G HN 0.879 nan 8.290 nan 0.000 0.511 141 R N 0.535 121.036 120.500 0.003 0.000 2.491 141 R HA 0.494 4.834 4.340 -0.000 0.000 0.283 141 R C 0.443 176.763 176.300 0.034 0.000 1.072 141 R CA 0.019 56.133 56.100 0.023 0.000 1.048 141 R CB 0.625 30.938 30.300 0.021 0.000 0.983 141 R HN 0.404 nan 8.270 nan 0.000 0.450 142 I N 3.568 124.178 120.570 0.066 0.000 2.488 142 I HA 0.348 4.518 4.170 -0.000 0.000 0.299 142 I C 0.266 176.461 176.117 0.129 0.000 0.984 142 I CA -0.577 60.767 61.300 0.074 0.000 1.250 142 I CB 1.117 39.173 38.000 0.094 0.000 1.389 142 I HN 0.362 nan 8.210 nan 0.000 0.488 143 I N 5.137 125.778 120.570 0.118 0.000 2.497 143 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 143 I C -1.110 175.115 176.117 0.180 0.000 1.060 143 I CA -0.539 60.869 61.300 0.180 0.000 1.071 143 I CB 1.006 39.090 38.000 0.140 0.000 1.216 143 I HN 0.317 nan 8.210 nan 0.000 0.442 144 Y N 4.998 125.391 120.300 0.155 0.000 2.304 144 Y HA 0.547 5.096 4.550 -0.001 0.000 0.327 144 Y C 0.270 176.258 175.900 0.147 0.000 1.209 144 Y CA -0.434 57.761 58.100 0.159 0.000 1.299 144 Y CB 1.354 39.879 38.460 0.107 0.000 1.249 144 Y HN 0.202 nan 8.280 nan 0.000 0.519 145 V N 3.382 123.465 119.914 0.281 0.000 2.638 145 V HA 0.238 4.358 4.120 -0.000 0.000 0.306 145 V C -0.702 175.496 176.094 0.173 0.000 1.052 145 V CA -1.390 61.026 62.300 0.194 0.000 0.885 145 V CB 1.665 33.600 31.823 0.187 0.000 0.999 145 V HN 0.938 nan 8.190 nan 0.000 0.424 146 D N 4.839 125.318 120.400 0.131 0.000 4.844 146 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 146 D C 0.454 176.827 176.300 0.122 0.000 1.115 146 D CA 1.076 55.143 54.000 0.111 0.000 1.241 146 D CB -0.086 40.770 40.800 0.094 0.000 0.748 146 D HN 1.037 nan 8.370 nan 0.000 0.368 147 D N 2.684 123.148 120.400 0.107 0.000 3.018 147 D HA -0.202 4.438 4.640 -0.000 0.000 0.224 147 D C 0.824 177.192 176.300 0.113 0.000 1.185 147 D CA 3.113 57.169 54.000 0.092 0.000 0.858 147 D CB -1.376 39.472 40.800 0.079 0.000 1.112 147 D HN 1.639 nan 8.370 nan 0.000 0.415 148 G N -1.617 107.289 108.800 0.176 0.000 2.351 148 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.297 148 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.297 148 G C 0.960 176.087 174.900 0.379 0.000 1.054 148 G CA 0.396 45.680 45.100 0.307 0.000 1.123 148 G HN 0.668 nan 8.290 nan 0.000 0.512 149 V N -0.186 119.891 119.914 0.272 0.000 2.599 149 V HA 0.309 4.429 4.120 -0.000 0.000 0.237 149 V C 1.584 177.746 176.094 0.113 0.000 1.081 149 V CA 0.941 63.348 62.300 0.177 0.000 1.107 149 V CB -0.112 31.780 31.823 0.115 0.000 0.808 149 V HN 0.342 nan 8.190 nan 0.000 0.486 150 L N 1.987 123.273 121.223 0.106 0.000 2.369 150 L HA 0.264 4.603 4.340 -0.000 0.000 0.279 150 L C 0.088 176.917 176.870 -0.068 0.000 1.108 150 L CA 0.675 55.533 54.840 0.031 0.000 0.852 150 L CB 0.897 43.067 42.059 0.186 0.000 1.169 150 L HN 0.232 nan 8.230 nan 0.000 0.452 151 S N 3.788 119.306 115.700 -0.302 0.000 2.429 151 S HA 0.654 5.124 4.470 -0.000 0.000 0.302 151 S C -0.495 173.896 174.600 -0.349 0.000 1.115 151 S CA -0.680 57.233 58.200 -0.478 0.000 1.095 151 S CB 0.681 63.544 63.200 -0.561 0.000 0.987 151 S HN 0.191 nan 8.310 nan 0.000 0.474 152 F N 1.263 121.060 119.950 -0.254 0.000 2.557 152 F HA 0.534 5.060 4.527 -0.001 0.000 0.336 152 F C 0.719 176.411 175.800 -0.180 0.000 1.058 152 F CA -0.725 57.155 58.000 -0.200 0.000 0.988 152 F CB 1.420 40.313 39.000 -0.178 0.000 1.275 152 F HN 0.402 nan 8.300 nan 0.000 0.488 153 Q N 1.596 121.399 119.800 0.006 0.000 2.533 153 Q HA 0.280 4.620 4.340 -0.000 0.000 0.251 153 Q C -1.410 174.559 176.000 -0.052 0.000 0.966 153 Q CA -0.452 55.331 55.803 -0.034 0.000 0.714 153 Q CB 2.040 30.738 28.738 -0.067 0.000 1.284 153 Q HN 0.469 nan 8.270 nan 0.000 0.478 154 V N 5.835 125.719 119.914 -0.050 0.000 2.546 154 V HA -0.179 3.941 4.120 -0.000 0.000 0.279 154 V C 1.778 177.831 176.094 -0.068 0.000 0.968 154 V CA 0.965 63.218 62.300 -0.079 0.000 1.157 154 V CB -0.497 31.290 31.823 -0.060 0.000 0.938 154 V HN 0.794 nan 8.190 nan 0.000 0.464 155 L N 3.620 124.795 121.223 -0.081 0.000 2.056 155 L HA 0.030 4.370 4.340 -0.000 0.000 0.207 155 L C 0.913 177.750 176.870 -0.055 0.000 1.078 155 L CA 1.263 56.064 54.840 -0.064 0.000 0.749 155 L CB -0.092 41.927 42.059 -0.067 0.000 0.901 155 L HN 0.949 nan 8.230 nan 0.000 0.433 156 E N -2.114 118.049 120.200 -0.062 0.000 2.478 156 E HA 0.294 4.644 4.350 -0.000 0.000 0.293 156 E C -1.217 175.348 176.600 -0.058 0.000 1.011 156 E CA -0.744 55.625 56.400 -0.052 0.000 0.834 156 E CB 1.089 30.764 29.700 -0.042 0.000 1.226 156 E HN -0.207 nan 8.360 nan 0.000 0.419 157 V N 3.238 123.121 119.914 -0.052 0.000 2.439 157 V HA 0.135 4.255 4.120 -0.000 0.000 0.271 157 V C 0.781 176.847 176.094 -0.047 0.000 1.040 157 V CA -0.097 62.170 62.300 -0.055 0.000 1.002 157 V CB 0.552 32.344 31.823 -0.052 0.000 1.000 157 V HN 0.747 nan 8.190 nan 0.000 0.477 158 V N 1.235 121.119 119.914 -0.049 0.000 3.570 158 V HA 0.101 4.221 4.120 -0.000 0.000 0.257 158 V C 1.122 177.194 176.094 -0.037 0.000 1.272 158 V CA 0.079 62.355 62.300 -0.040 0.000 1.079 158 V CB -0.350 31.449 31.823 -0.039 0.000 0.829 158 V HN 0.910 nan 8.190 nan 0.000 0.454 163 L N -1.170 120.015 121.223 -0.062 0.000 2.350 163 L HA 0.728 5.067 4.340 -0.000 0.000 0.275 163 L C 0.165 176.972 176.870 -0.105 0.000 1.099 163 L CA -0.631 54.166 54.840 -0.071 0.000 0.808 163 L CB 0.681 42.699 42.059 -0.069 0.000 1.149 163 L HN -0.068 nan 8.230 nan 0.000 0.442 164 K N 2.513 122.846 120.400 -0.113 0.000 2.276 164 K HA 0.576 4.896 4.320 -0.000 0.000 0.283 164 K C -0.548 175.931 176.600 -0.202 0.000 1.044 164 K CA -0.336 55.865 56.287 -0.144 0.000 0.944 164 K CB 1.345 33.789 32.500 -0.092 0.000 1.012 164 K HN 0.761 nan 8.250 nan 0.000 0.472 165 V N -0.062 119.675 119.914 -0.295 0.000 3.156 165 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 165 V C -1.284 174.707 176.094 -0.172 0.000 1.234 165 V CA -0.980 61.150 62.300 -0.284 0.000 1.065 165 V CB 2.084 33.555 31.823 -0.587 0.000 1.088 165 V HN 0.786 nan 8.190 nan 0.000 0.451 166 K N 0.906 121.248 120.400 -0.097 0.000 2.565 166 K HA 0.728 5.048 4.320 -0.000 0.000 0.251 166 K C -0.435 175.936 176.600 -0.382 0.000 0.956 166 K CA 0.003 56.176 56.287 -0.191 0.000 0.809 166 K CB 2.128 34.536 32.500 -0.154 0.000 1.267 166 K HN 1.556 nan 8.250 nan 0.000 0.438 167 A N 3.702 126.127 122.820 -0.658 0.000 2.448 167 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 167 A C 0.631 177.916 177.584 -0.499 0.000 1.080 167 A CA 0.083 51.570 52.037 -0.916 0.000 0.779 167 A CB 0.138 18.667 19.000 -0.784 0.000 1.026 167 A HN 0.793 nan 8.150 nan 0.000 0.499 168 L N 0.049 121.004 121.223 -0.448 0.000 2.730 168 L HA 0.192 4.531 4.340 -0.000 0.000 0.236 168 L C 0.579 177.328 176.870 -0.202 0.000 1.061 168 L CA 0.031 54.712 54.840 -0.265 0.000 0.898 168 L CB -0.155 41.764 42.059 -0.233 0.000 1.270 168 L HN 0.884 nan 8.230 nan 0.000 0.500 169 N N 0.549 119.113 118.700 -0.227 0.000 2.469 169 N HA 0.497 5.237 4.740 -0.000 0.000 0.286 169 N C -0.122 175.309 175.510 -0.131 0.000 1.275 169 N CA -0.087 52.879 53.050 -0.140 0.000 0.790 169 N CB 1.701 40.126 38.487 -0.103 0.000 1.446 169 N HN -0.074 nan 8.380 nan 0.000 0.501 170 A N 0.341 123.120 122.820 -0.069 0.000 2.668 170 A HA 0.592 4.912 4.320 -0.000 0.000 0.223 170 A C 0.907 178.476 177.584 -0.025 0.000 1.896 170 A CA 0.748 52.762 52.037 -0.038 0.000 0.922 170 A CB -1.475 17.519 19.000 -0.009 0.000 1.713 170 A HN 1.785 nan 8.150 nan 0.000 0.750 171 G N -1.500 107.303 108.800 0.005 0.000 2.767 171 G HA2 0.027 3.987 3.960 -0.000 0.000 0.686 171 G HA3 0.027 3.987 3.960 -0.000 0.000 0.686 171 G C -0.457 174.461 174.900 0.031 0.000 1.213 171 G CA -0.032 45.078 45.100 0.016 0.000 0.803 171 G HN 1.083 nan 8.290 nan 0.000 0.603 172 K N 1.500 121.912 120.400 0.020 0.000 2.202 172 K HA 0.624 4.944 4.320 -0.000 0.000 0.264 172 K C 0.665 177.290 176.600 0.042 0.000 1.010 172 K CA -0.794 55.507 56.287 0.024 0.000 0.940 172 K CB 1.875 34.343 32.500 -0.053 0.000 0.983 172 K HN 0.740 nan 8.250 nan 0.000 0.475 173 I N 3.359 123.979 120.570 0.084 0.000 2.282 173 I HA 0.102 4.271 4.170 -0.000 0.000 0.290 173 I C -0.549 175.606 176.117 0.064 0.000 1.090 173 I CA -0.746 60.623 61.300 0.116 0.000 1.231 173 I CB -0.151 37.967 38.000 0.196 0.000 1.434 173 I HN 0.732 nan 8.210 nan 0.000 0.487 174 C N 3.964 123.282 119.300 0.029 0.000 2.644 174 C HA 0.483 4.943 4.460 -0.000 0.000 0.330 174 C C 0.987 175.999 174.990 0.037 0.000 1.606 174 C CA -0.483 58.537 59.018 0.004 0.000 2.115 174 C CB 0.905 28.628 27.740 -0.028 0.000 1.990 174 C HN 0.803 nan 8.230 nan 0.000 0.581 175 S N -0.966 114.756 115.700 0.036 0.000 2.525 175 S HA 0.431 4.901 4.470 -0.000 0.000 0.290 175 S C -0.640 174.044 174.600 0.139 0.000 1.152 175 S CA -0.110 58.136 58.200 0.077 0.000 1.072 175 S CB 0.047 63.269 63.200 0.035 0.000 1.027 175 S HN 0.867 nan 8.310 nan 0.000 0.500 176 H N 0.799 119.853 119.070 -0.026 0.000 2.631 176 H HA -0.059 4.497 4.556 -0.000 0.000 0.322 176 H C -0.518 174.802 175.328 -0.013 0.000 1.035 176 H CA 0.988 57.020 56.048 -0.028 0.000 1.070 176 H CB -1.042 28.693 29.762 -0.046 0.000 1.622 176 H HN 0.562 nan 8.280 nan 0.000 0.373 177 K N 0.074 120.490 120.400 0.028 0.000 2.352 177 K HA 0.646 4.966 4.320 -0.000 0.000 0.240 177 K C 1.006 177.610 176.600 0.007 0.000 1.017 177 K CA -0.415 55.894 56.287 0.036 0.000 0.851 177 K CB 1.524 34.053 32.500 0.048 0.000 1.261 177 K HN 0.332 nan 8.250 nan 0.000 0.451 178 G N 0.043 108.869 108.800 0.043 0.000 2.442 178 G HA2 0.334 4.294 3.960 -0.000 0.000 0.249 178 G HA3 0.334 4.294 3.960 -0.000 0.000 0.249 178 G C -0.463 174.459 174.900 0.037 0.000 1.263 178 G CA -0.417 44.706 45.100 0.038 0.000 0.846 178 G HN 0.163 nan 8.290 nan 0.000 0.555 179 V N 3.904 123.824 119.914 0.011 0.000 2.266 179 V HA 0.189 4.309 4.120 -0.000 0.000 0.271 179 V C 0.024 176.160 176.094 0.069 0.000 1.032 179 V CA -1.272 61.043 62.300 0.025 0.000 0.806 179 V CB 0.538 32.338 31.823 -0.038 0.000 1.052 179 V HN 0.657 nan 8.190 nan 0.000 0.449 180 N N 4.697 123.477 118.700 0.134 0.000 2.408 180 N HA 0.406 5.145 4.740 -0.000 0.000 0.257 180 N C -0.442 175.185 175.510 0.195 0.000 1.064 180 N CA -0.229 52.914 53.050 0.155 0.000 0.952 180 N CB 1.729 40.312 38.487 0.159 0.000 1.093 180 N HN 0.643 nan 8.380 nan 0.000 0.490 181 L N 2.337 123.653 121.223 0.156 0.000 2.506 181 L HA 0.533 4.872 4.340 -0.000 0.000 0.247 181 L C -2.453 174.502 176.870 0.141 0.000 1.141 181 L CA -1.932 53.004 54.840 0.160 0.000 0.973 181 L CB 0.735 42.872 42.059 0.130 0.000 1.319 181 L HN 0.101 nan 8.230 nan 0.000 0.455 182 P HA 0.150 nan 4.420 nan 0.000 0.267 182 P C 1.106 178.463 177.300 0.094 0.000 1.200 182 P CA 0.673 63.834 63.100 0.102 0.000 0.772 182 P CB 0.914 32.658 31.700 0.073 0.000 0.855 183 G N 0.735 109.578 108.800 0.071 0.000 2.147 183 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 183 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 183 G C -0.163 174.771 174.900 0.057 0.000 1.005 183 G CA 0.183 45.319 45.100 0.059 0.000 0.713 183 G HN 0.688 nan 8.290 nan 0.000 0.515 184 T N -0.383 114.212 114.554 0.068 0.000 2.881 184 T HA 0.462 4.812 4.350 -0.000 0.000 0.291 184 T C -0.774 173.974 174.700 0.080 0.000 0.990 184 T CA -0.287 61.853 62.100 0.067 0.000 0.976 184 T CB 2.069 70.980 68.868 0.072 0.000 0.970 184 T HN 0.216 nan 8.240 nan 0.000 0.438 185 D N 3.648 124.089 120.400 0.068 0.000 2.455 185 D HA 0.215 4.854 4.640 -0.000 0.000 0.234 185 D C 0.786 177.148 176.300 0.103 0.000 1.224 185 D CA -0.496 53.548 54.000 0.074 0.000 0.999 185 D CB -0.015 40.818 40.800 0.055 0.000 1.072 185 D HN 0.494 nan 8.370 nan 0.000 0.514 186 V N 1.951 121.948 119.914 0.138 0.000 2.585 186 V HA 0.154 4.274 4.120 -0.000 0.000 0.296 186 V C 0.626 176.814 176.094 0.156 0.000 1.035 186 V CA -0.346 62.092 62.300 0.230 0.000 1.084 186 V CB 0.966 32.891 31.823 0.170 0.000 0.953 186 V HN 0.503 nan 8.190 nan 0.000 0.483 187 D N 3.546 124.085 120.400 0.232 0.000 2.504 187 D HA 0.200 4.840 4.640 -0.000 0.000 0.243 187 D C 0.151 176.492 176.300 0.068 0.000 1.203 187 D CA -0.084 53.996 54.000 0.134 0.000 0.847 187 D CB -0.255 40.629 40.800 0.139 0.000 0.973 187 D HN 0.594 nan 8.370 nan 0.000 0.490 188 L N 0.721 121.930 121.223 -0.023 0.000 2.357 188 L HA 0.441 4.780 4.340 -0.000 0.000 0.273 188 L C -1.993 174.838 176.870 -0.065 0.000 1.080 188 L CA -2.070 52.694 54.840 -0.126 0.000 0.803 188 L CB 1.238 43.105 42.059 -0.320 0.000 1.174 188 L HN 0.025 nan 8.230 nan 0.000 0.443 189 P HA 0.191 nan 4.420 nan 0.000 0.290 189 P C -0.148 177.139 177.300 -0.022 0.000 1.276 189 P CA -0.557 62.529 63.100 -0.024 0.000 0.808 189 P CB 1.679 33.370 31.700 -0.015 0.000 0.966 190 A N 3.937 126.761 122.820 0.008 0.000 2.131 190 A HA -0.023 4.296 4.320 -0.000 0.000 0.220 190 A C 0.919 178.519 177.584 0.025 0.000 1.158 190 A CA 1.064 53.121 52.037 0.034 0.000 0.665 190 A CB -0.629 18.402 19.000 0.052 0.000 0.795 190 A HN 0.564 nan 8.150 nan 0.000 0.460 191 L N 0.794 122.023 121.223 0.010 0.000 2.406 191 L HA 0.308 4.647 4.340 -0.000 0.000 0.270 191 L C 0.079 176.950 176.870 0.002 0.000 0.982 191 L CA -0.594 54.252 54.840 0.010 0.000 0.843 191 L CB 2.058 44.124 42.059 0.012 0.000 1.225 191 L HN 0.301 nan 8.230 nan 0.000 0.412 192 S N 0.830 116.530 115.700 0.000 0.000 2.693 192 S HA 0.325 4.794 4.470 -0.000 0.000 0.276 192 S C 0.791 175.400 174.600 0.016 0.000 1.192 192 S CA -0.633 57.566 58.200 -0.002 0.000 0.994 192 S CB 1.924 65.115 63.200 -0.014 0.000 1.012 192 S HN 0.585 nan 8.310 nan 0.000 0.550 193 E N 0.974 121.184 120.200 0.018 0.000 2.097 193 E HA -0.151 4.198 4.350 -0.000 0.000 0.196 193 E C 1.803 178.432 176.600 0.049 0.000 1.000 193 E CA 1.470 57.888 56.400 0.030 0.000 0.804 193 E CB -0.172 29.546 29.700 0.029 0.000 0.740 193 E HN 0.682 nan 8.360 nan 0.000 0.454 194 K N 0.722 121.154 120.400 0.054 0.000 2.103 194 K HA -0.150 4.169 4.320 -0.000 0.000 0.204 194 K C 1.216 177.875 176.600 0.098 0.000 1.052 194 K CA 1.187 57.526 56.287 0.088 0.000 0.945 194 K CB -0.070 32.472 32.500 0.071 0.000 0.722 194 K HN 0.033 nan 8.250 nan 0.000 0.443 195 D N 1.447 121.883 120.400 0.060 0.000 2.133 195 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 195 D C 1.820 178.148 176.300 0.047 0.000 1.001 195 D CA 1.439 55.467 54.000 0.047 0.000 0.844 195 D CB 0.062 40.876 40.800 0.024 0.000 0.944 195 D HN 0.158 nan 8.370 nan 0.000 0.447 196 K N 0.721 121.149 120.400 0.047 0.000 2.057 196 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 196 K C 2.096 178.737 176.600 0.069 0.000 1.049 196 K CA 0.894 57.206 56.287 0.042 0.000 0.931 196 K CB -0.145 32.376 32.500 0.035 0.000 0.714 196 K HN 0.146 nan 8.250 nan 0.000 0.440 197 E N 0.465 120.729 120.200 0.107 0.000 2.130 197 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 197 E C 1.351 178.085 176.600 0.223 0.000 0.998 197 E CA 1.796 58.282 56.400 0.144 0.000 0.806 197 E CB -0.073 29.747 29.700 0.201 0.000 0.738 197 E HN 0.336 nan 8.360 nan 0.000 0.459 198 D N -0.042 120.503 120.400 0.242 0.000 2.144 198 D HA -0.114 4.525 4.640 -0.000 0.000 0.200 198 D C 1.779 178.108 176.300 0.048 0.000 0.978 198 D CA 0.710 54.830 54.000 0.200 0.000 0.833 198 D CB -0.018 40.782 40.800 -0.001 0.000 0.961 198 D HN 0.114 nan 8.370 nan 0.000 0.470 199 L N 0.254 121.480 121.223 0.005 0.000 2.005 199 L HA -0.078 4.261 4.340 -0.000 0.000 0.207 199 L C 2.470 179.351 176.870 0.019 0.000 1.072 199 L CA 1.111 55.934 54.840 -0.029 0.000 0.744 199 L CB -0.262 41.781 42.059 -0.027 0.000 0.895 199 L HN -0.028 nan 8.230 nan 0.000 0.433 200 R N -0.742 119.786 120.500 0.047 0.000 2.127 200 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 200 R C 2.232 178.561 176.300 0.047 0.000 1.134 200 R CA 1.780 57.899 56.100 0.032 0.000 0.975 200 R CB -0.463 29.856 30.300 0.032 0.000 0.865 200 R HN 0.269 nan 8.270 nan 0.000 0.447 201 F N 0.697 120.623 119.950 -0.039 0.000 2.113 201 F HA -0.005 4.522 4.527 -0.001 0.000 0.297 201 F C 2.190 177.986 175.800 -0.007 0.000 1.103 201 F CA 1.620 59.610 58.000 -0.017 0.000 1.248 201 F CB -0.713 38.329 39.000 0.070 0.000 0.999 201 F HN -0.052 nan 8.300 nan 0.000 0.475 202 G N 0.538 109.427 108.800 0.148 0.000 2.446 202 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.217 202 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.217 202 G C 1.733 176.543 174.900 -0.151 0.000 1.168 202 G CA 1.741 46.822 45.100 -0.031 0.000 0.771 202 G HN 0.567 nan 8.290 nan 0.000 0.551 203 V N -0.786 119.065 119.914 -0.106 0.000 2.759 203 V HA 0.075 4.195 4.120 -0.000 0.000 0.256 203 V C 2.394 178.410 176.094 -0.130 0.000 1.080 203 V CA 2.468 64.707 62.300 -0.101 0.000 1.101 203 V CB -0.440 31.347 31.823 -0.060 0.000 0.698 203 V HN 0.294 nan 8.190 nan 0.000 0.477 204 K N 1.260 121.552 120.400 -0.179 0.000 2.031 204 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 204 K C 1.938 178.391 176.600 -0.246 0.000 1.049 204 K CA 1.847 58.012 56.287 -0.203 0.000 0.939 204 K CB -0.214 32.139 32.500 -0.244 0.000 0.717 204 K HN 0.639 nan 8.250 nan 0.000 0.438 205 N N -0.311 118.173 118.700 -0.360 0.000 2.398 205 N HA 0.028 4.768 4.740 -0.000 0.000 0.188 205 N C -0.155 175.229 175.510 -0.211 0.000 1.122 205 N CA 0.797 53.666 53.050 -0.301 0.000 0.866 205 N CB 0.828 39.071 38.487 -0.407 0.000 0.970 205 N HN 0.324 nan 8.380 nan 0.000 0.462 206 G N 2.026 110.707 108.800 -0.199 0.000 2.385 206 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.294 206 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.294 206 G C 0.057 174.778 174.900 -0.297 0.000 1.070 206 G CA 0.187 45.173 45.100 -0.190 0.000 1.172 206 G HN 0.229 nan 8.290 nan 0.000 0.516 207 V N -1.398 118.369 119.914 -0.246 0.000 2.488 207 V HA 0.530 4.650 4.120 -0.000 0.000 0.277 207 V C 1.516 177.464 176.094 -0.243 0.000 1.046 207 V CA 0.282 62.413 62.300 -0.281 0.000 0.986 207 V CB 0.579 32.303 31.823 -0.165 0.000 0.989 207 V HN 0.492 nan 8.190 nan 0.000 0.475 208 H N 4.312 123.393 119.070 0.017 0.000 2.319 208 H HA 0.034 4.590 4.556 -0.001 0.000 0.299 208 H C 1.005 176.383 175.328 0.084 0.000 1.092 208 H CA 2.109 58.216 56.048 0.097 0.000 1.302 208 H CB -0.132 29.705 29.762 0.126 0.000 1.373 208 H HN 0.789 nan 8.280 nan 0.000 0.497 209 M N -0.776 118.884 119.600 0.100 0.000 2.690 209 M HA 0.625 5.105 4.480 -0.000 0.000 0.302 209 M C -1.410 174.797 176.300 -0.155 0.000 1.234 209 M CA -1.111 54.193 55.300 0.007 0.000 0.853 209 M CB 3.074 35.720 32.600 0.076 0.000 1.748 209 M HN -0.176 nan 8.290 nan 0.000 0.469 210 V N 2.349 122.208 119.914 -0.093 0.000 2.525 210 V HA 0.425 4.544 4.120 -0.000 0.000 0.299 210 V C -1.435 174.713 176.094 0.089 0.000 1.034 210 V CA -0.404 61.821 62.300 -0.126 0.000 0.863 210 V CB 1.946 33.722 31.823 -0.077 0.000 0.999 210 V HN 0.690 nan 8.190 nan 0.000 0.423 211 F N 4.498 124.435 119.950 -0.021 0.000 2.515 211 F HA 0.529 5.055 4.527 -0.001 0.000 0.353 211 F C 1.066 176.855 175.800 -0.019 0.000 1.213 211 F CA -1.340 56.650 58.000 -0.017 0.000 1.194 211 F CB 0.100 39.092 39.000 -0.013 0.000 1.488 211 F HN 0.542 nan 8.300 nan 0.000 0.619 212 A N 1.844 124.759 122.820 0.159 0.000 2.546 212 A HA 0.285 4.605 4.320 -0.000 0.000 0.243 212 A C 0.697 178.334 177.584 0.088 0.000 1.063 212 A CA 0.215 52.308 52.037 0.093 0.000 0.757 212 A CB 0.078 19.117 19.000 0.065 0.000 0.991 212 A HN 0.518 nan 8.150 nan 0.000 0.503 213 S N 0.753 116.518 115.700 0.107 0.000 2.525 213 S HA 0.586 5.056 4.470 -0.000 0.000 0.290 213 S C -0.277 174.464 174.600 0.234 0.000 1.152 213 S CA -0.293 57.980 58.200 0.122 0.000 1.072 213 S CB -0.253 63.080 63.200 0.222 0.000 1.027 213 S HN 0.927 nan 8.310 nan 0.000 0.500 214 F N 1.618 121.571 119.950 0.005 0.000 3.074 214 F HA -0.172 4.354 4.527 -0.001 0.000 0.287 214 F C 0.327 176.131 175.800 0.006 0.000 0.932 214 F CA -0.116 57.884 58.000 0.000 0.000 0.995 214 F CB -1.426 37.566 39.000 -0.013 0.000 0.966 214 F HN 0.383 nan 8.300 nan 0.000 0.721 215 I N 0.154 120.782 120.570 0.097 0.000 2.779 215 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 215 I C 1.305 177.469 176.117 0.080 0.000 1.134 215 I CA 0.415 61.764 61.300 0.081 0.000 1.398 215 I CB 1.276 39.308 38.000 0.054 0.000 1.404 215 I HN 0.328 nan 8.210 nan 0.000 0.587 216 R N 1.226 121.768 120.500 0.070 0.000 3.059 216 R HA 0.104 4.444 4.340 -0.000 0.000 0.161 216 R C 0.010 176.340 176.300 0.049 0.000 0.758 216 R CA 0.183 56.323 56.100 0.066 0.000 1.064 216 R CB 0.033 30.374 30.300 0.068 0.000 1.538 216 R HN 0.763 nan 8.270 nan 0.000 0.574 217 T N -1.977 112.598 114.554 0.035 0.000 2.942 217 T HA 0.668 5.018 4.350 -0.000 0.000 0.289 217 T C 1.101 175.804 174.700 0.006 0.000 1.044 217 T CA -0.352 61.759 62.100 0.019 0.000 1.023 217 T CB 2.055 70.933 68.868 0.017 0.000 1.123 217 T HN 0.092 nan 8.240 nan 0.000 0.512 218 A N 1.272 124.086 122.820 -0.010 0.000 1.883 218 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 218 A C 2.156 179.733 177.584 -0.011 0.000 1.186 218 A CA 2.125 54.149 52.037 -0.023 0.000 0.624 218 A CB -1.647 17.332 19.000 -0.034 0.000 0.822 218 A HN 0.969 nan 8.150 nan 0.000 0.444 219 N N -0.039 118.658 118.700 -0.005 0.000 2.111 219 N HA -0.241 4.499 4.740 -0.000 0.000 0.197 219 N C 1.223 176.735 175.510 0.004 0.000 1.011 219 N CA 1.842 54.892 53.050 -0.000 0.000 0.880 219 N CB -0.251 38.239 38.487 0.004 0.000 1.031 219 N HN 0.491 nan 8.380 nan 0.000 0.444 220 D N -0.270 120.136 120.400 0.010 0.000 2.103 220 D HA -0.148 4.492 4.640 -0.000 0.000 0.190 220 D C 2.081 178.388 176.300 0.012 0.000 0.997 220 D CA 1.230 55.240 54.000 0.017 0.000 0.833 220 D CB -0.673 40.144 40.800 0.028 0.000 0.961 220 D HN 0.098 nan 8.370 nan 0.000 0.447 221 V N 0.717 120.635 119.914 0.007 0.000 2.287 221 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 221 V C 2.587 178.680 176.094 -0.002 0.000 1.053 221 V CA 1.175 63.476 62.300 0.002 0.000 1.027 221 V CB -0.715 31.103 31.823 -0.010 0.000 0.646 221 V HN 0.099 nan 8.190 nan 0.000 0.447 222 L N 0.496 121.716 121.223 -0.006 0.000 2.021 222 L HA -0.232 4.107 4.340 -0.000 0.000 0.215 222 L C 2.682 179.550 176.870 -0.002 0.000 1.074 222 L CA 2.713 57.550 54.840 -0.006 0.000 0.760 222 L CB -1.410 40.645 42.059 -0.007 0.000 0.889 222 L HN 0.416 nan 8.230 nan 0.000 0.433 223 T N -0.558 113.997 114.554 0.002 0.000 2.652 223 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 223 T C 1.909 176.611 174.700 0.003 0.000 1.039 223 T CA 1.750 63.853 62.100 0.004 0.000 1.153 223 T CB -0.398 68.474 68.868 0.007 0.000 0.863 223 T HN 0.257 nan 8.240 nan 0.000 0.428 224 I N 0.729 121.302 120.570 0.005 0.000 2.657 224 I HA -0.149 4.021 4.170 -0.000 0.000 0.261 224 I C 2.623 178.739 176.117 -0.002 0.000 1.212 224 I CA 0.887 62.188 61.300 0.003 0.000 1.453 224 I CB -0.241 37.764 38.000 0.008 0.000 1.092 224 I HN 0.022 nan 8.210 nan 0.000 0.452 225 R N 1.589 122.088 120.500 -0.003 0.000 2.066 225 R HA -0.114 4.226 4.340 -0.000 0.000 0.224 225 R C 2.129 178.427 176.300 -0.004 0.000 1.122 225 R CA 1.509 57.605 56.100 -0.006 0.000 0.974 225 R CB -0.259 30.036 30.300 -0.008 0.000 0.871 225 R HN 0.559 nan 8.270 nan 0.000 0.435 226 E N -0.515 119.683 120.200 -0.002 0.000 2.358 226 E HA -0.049 4.300 4.350 -0.000 0.000 0.195 226 E C 1.239 177.839 176.600 -0.000 0.000 1.010 226 E CA 0.832 57.231 56.400 -0.001 0.000 0.856 226 E CB 0.099 29.799 29.700 -0.000 0.000 0.795 226 E HN 0.134 nan 8.360 nan 0.000 0.504 227 V N 0.882 120.795 119.914 -0.000 0.000 2.535 227 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 227 V C 2.091 178.184 176.094 -0.003 0.000 1.045 227 V CA 0.674 62.975 62.300 0.001 0.000 1.058 227 V CB -0.123 31.702 31.823 0.003 0.000 0.689 227 V HN 0.263 nan 8.190 nan 0.000 0.461 228 L N 0.603 121.822 121.223 -0.006 0.000 2.187 228 L HA 0.136 4.476 4.340 -0.000 0.000 0.213 228 L C 1.520 178.385 176.870 -0.008 0.000 1.100 228 L CA 1.793 56.627 54.840 -0.011 0.000 0.765 228 L CB -1.602 40.450 42.059 -0.012 0.000 0.904 228 L HN 0.510 nan 8.230 nan 0.000 0.437 229 G N -0.796 108.001 108.800 -0.005 0.000 2.641 229 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.254 229 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.254 229 G C 0.798 175.696 174.900 -0.003 0.000 1.315 229 G CA 0.478 45.576 45.100 -0.003 0.000 0.907 229 G HN 0.343 nan 8.290 nan 0.000 0.572 230 E N -0.602 119.596 120.200 -0.002 0.000 2.070 230 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 230 E C 2.563 179.164 176.600 0.000 0.000 1.004 230 E CA 2.213 58.613 56.400 0.000 0.000 0.805 230 E CB -0.265 29.434 29.700 -0.001 0.000 0.744 230 E HN 0.508 nan 8.360 nan 0.000 0.451 231 Q N 0.311 120.108 119.800 -0.005 0.000 2.170 231 Q HA -0.020 4.319 4.340 -0.000 0.000 0.203 231 Q C 2.007 178.005 176.000 -0.003 0.000 0.976 231 Q CA 1.489 57.287 55.803 -0.008 0.000 0.858 231 Q CB -0.909 27.817 28.738 -0.021 0.000 0.907 231 Q HN 0.405 nan 8.270 nan 0.000 0.433 232 G N 0.634 109.432 108.800 -0.005 0.000 2.844 232 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.211 232 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.211 232 G C 0.778 175.686 174.900 0.014 0.000 1.368 232 G CA 1.088 46.187 45.100 -0.001 0.000 0.815 232 G HN 0.201 nan 8.290 nan 0.000 0.649 233 K N 0.522 120.930 120.400 0.013 0.000 7.912 233 K HA -0.390 3.930 4.320 -0.000 0.000 0.411 233 K C 1.927 178.550 176.600 0.038 0.000 0.571 233 K CA 2.783 59.084 56.287 0.023 0.000 1.414 233 K CB -1.675 30.845 32.500 0.032 0.000 0.802 233 K HN 0.692 nan 8.250 nan 0.000 1.004 234 D N 1.202 121.651 120.400 0.081 0.000 2.271 234 D HA -0.106 4.534 4.640 -0.000 0.000 0.207 234 D C 0.916 177.312 176.300 0.160 0.000 0.983 234 D CA 1.066 55.166 54.000 0.167 0.000 0.878 234 D CB 0.014 40.941 40.800 0.212 0.000 0.920 234 D HN 0.119 nan 8.370 nan 0.000 0.479 235 V N 1.045 121.009 119.914 0.083 0.000 2.470 235 V HA 0.103 4.222 4.120 -0.000 0.000 0.276 235 V C -0.180 175.894 176.094 -0.033 0.000 1.040 235 V CA -0.709 61.623 62.300 0.053 0.000 1.008 235 V CB 0.659 32.495 31.823 0.021 0.000 0.990 235 V HN 0.070 nan 8.190 nan 0.000 0.477 236 K N 6.700 127.041 120.400 -0.099 0.000 2.270 236 K HA 0.426 4.746 4.320 -0.000 0.000 0.276 236 K C -0.427 176.158 176.600 -0.025 0.000 1.023 236 K CA -0.178 56.035 56.287 -0.124 0.000 0.955 236 K CB 1.637 33.997 32.500 -0.234 0.000 0.975 236 K HN 0.638 nan 8.250 nan 0.000 0.471 237 I N 3.663 124.227 120.570 -0.010 0.000 2.315 237 I HA 0.119 4.289 4.170 -0.000 0.000 0.291 237 I C -0.229 175.924 176.117 0.059 0.000 1.006 237 I CA -0.648 60.668 61.300 0.028 0.000 1.265 237 I CB 0.809 38.815 38.000 0.010 0.000 1.387 237 I HN 0.198 nan 8.210 nan 0.000 0.475 238 I N 8.151 128.798 120.570 0.128 0.000 2.359 238 I HA 0.169 4.338 4.170 -0.000 0.000 0.284 238 I C 0.159 176.327 176.117 0.084 0.000 1.018 238 I CA -0.822 60.552 61.300 0.123 0.000 1.173 238 I CB 1.125 39.259 38.000 0.223 0.000 1.326 238 I HN 0.156 nan 8.210 nan 0.000 0.462 239 V N 4.468 124.409 119.914 0.046 0.000 2.555 239 V HA 0.352 4.471 4.120 -0.000 0.000 0.286 239 V C 0.510 176.609 176.094 0.009 0.000 1.044 239 V CA -0.648 61.675 62.300 0.038 0.000 1.026 239 V CB 0.422 32.272 31.823 0.045 0.000 0.981 239 V HN 0.543 nan 8.190 nan 0.000 0.480 240 K N 5.196 125.585 120.400 -0.018 0.000 2.292 240 K HA 0.451 4.771 4.320 -0.000 0.000 0.270 240 K C -0.747 175.790 176.600 -0.105 0.000 1.062 240 K CA -0.685 55.548 56.287 -0.090 0.000 0.916 240 K CB 1.357 33.786 32.500 -0.119 0.000 1.166 240 K HN 0.616 nan 8.250 nan 0.000 0.458 241 I N 4.059 124.575 120.570 -0.090 0.000 2.389 241 I HA 0.020 4.190 4.170 -0.000 0.000 0.295 241 I C 0.965 176.982 176.117 -0.167 0.000 1.117 241 I CA 0.553 61.802 61.300 -0.086 0.000 1.317 241 I CB 0.185 38.136 38.000 -0.083 0.000 1.431 241 I HN 0.643 nan 8.210 nan 0.000 0.521 242 E N 3.490 123.558 120.200 -0.221 0.000 2.399 242 E HA -0.001 4.349 4.350 -0.000 0.000 0.205 242 E C 0.382 176.888 176.600 -0.157 0.000 0.906 242 E CA 0.163 56.371 56.400 -0.319 0.000 0.998 242 E CB 0.533 29.744 29.700 -0.815 0.000 1.002 242 E HN 0.726 nan 8.360 nan 0.000 0.501 243 N N -0.585 118.085 118.700 -0.050 0.000 3.040 243 N HA 0.050 4.790 4.740 -0.000 0.000 0.339 243 N C 0.820 176.334 175.510 0.007 0.000 1.387 243 N CA -0.431 52.636 53.050 0.028 0.000 0.745 243 N CB -0.166 38.388 38.487 0.111 0.000 1.237 243 N HN -0.214 nan 8.380 nan 0.000 0.565 244 Q N -0.699 119.118 119.800 0.028 0.000 2.226 244 Q HA 0.142 4.481 4.340 -0.000 0.000 0.199 244 Q C 1.670 177.689 176.000 0.032 0.000 0.945 244 Q CA 1.362 57.176 55.803 0.018 0.000 0.861 244 Q CB -0.156 28.595 28.738 0.022 0.000 0.953 244 Q HN 0.598 nan 8.270 nan 0.000 0.490 245 Q N -0.620 119.209 119.800 0.048 0.000 2.181 245 Q HA -0.088 4.251 4.340 -0.000 0.000 0.205 245 Q C 1.599 177.640 176.000 0.069 0.000 0.980 245 Q CA 1.277 57.114 55.803 0.056 0.000 0.862 245 Q CB -0.328 28.446 28.738 0.059 0.000 0.905 245 Q HN 0.564 nan 8.270 nan 0.000 0.429 246 G N -0.719 108.121 108.800 0.068 0.000 2.848 246 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.208 246 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.208 246 G C 1.134 176.119 174.900 0.142 0.000 1.152 246 G CA 0.557 45.714 45.100 0.096 0.000 0.789 246 G HN 0.228 nan 8.290 nan 0.000 0.531 247 V N -0.379 119.586 119.914 0.085 0.000 3.013 247 V HA 0.053 4.173 4.120 -0.000 0.000 0.238 247 V C 2.224 178.382 176.094 0.107 0.000 1.161 247 V CA 0.410 62.743 62.300 0.056 0.000 1.170 247 V CB -0.286 31.519 31.823 -0.030 0.000 0.917 247 V HN 0.103 nan 8.190 nan 0.000 0.478 248 N N 2.225 120.972 118.700 0.078 0.000 2.028 248 N HA -0.099 4.640 4.740 -0.000 0.000 0.194 248 N C 1.176 176.738 175.510 0.086 0.000 1.050 248 N CA 1.777 54.867 53.050 0.067 0.000 0.848 248 N CB -0.477 38.038 38.487 0.047 0.000 1.038 248 N HN 0.547 nan 8.380 nan 0.000 0.423 249 N N 0.572 119.322 118.700 0.082 0.000 2.346 249 N HA -0.011 4.729 4.740 -0.000 0.000 0.225 249 N C 0.719 176.268 175.510 0.064 0.000 1.144 249 N CA -0.186 52.898 53.050 0.057 0.000 0.837 249 N CB -0.165 38.342 38.487 0.032 0.000 1.069 249 N HN 0.210 nan 8.380 nan 0.000 0.487 250 F N 1.988 121.932 119.950 -0.011 0.000 2.408 250 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 250 F C 1.426 177.216 175.800 -0.017 0.000 1.090 250 F CA 0.975 58.965 58.000 -0.017 0.000 1.427 250 F CB 0.191 39.177 39.000 -0.023 0.000 1.070 250 F HN -0.093 nan 8.300 nan 0.000 0.549 251 D N 0.340 120.641 120.400 -0.165 0.000 2.120 251 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 251 D C 2.106 178.259 176.300 -0.245 0.000 0.972 251 D CA 1.047 54.903 54.000 -0.240 0.000 0.837 251 D CB -0.262 40.507 40.800 -0.051 0.000 0.989 251 D HN 0.403 nan 8.370 nan 0.000 0.469 252 E N 0.435 120.548 120.200 -0.145 0.000 2.204 252 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 252 E C 2.344 178.855 176.600 -0.149 0.000 0.989 252 E CA 0.178 56.509 56.400 -0.116 0.000 0.824 252 E CB 0.087 29.749 29.700 -0.063 0.000 0.756 252 E HN 0.335 nan 8.360 nan 0.000 0.477 253 I N 1.040 121.495 120.570 -0.192 0.000 2.133 253 I HA -0.275 3.895 4.170 -0.000 0.000 0.238 253 I C 2.553 178.508 176.117 -0.271 0.000 1.074 253 I CA 0.590 61.780 61.300 -0.185 0.000 1.342 253 I CB -0.219 37.697 38.000 -0.140 0.000 1.053 253 I HN 0.170 nan 8.210 nan 0.000 0.404 254 L N 1.060 121.966 121.223 -0.528 0.000 2.151 254 L HA -0.319 4.021 4.340 -0.000 0.000 0.215 254 L C 2.497 179.212 176.870 -0.258 0.000 1.084 254 L CA 1.918 56.447 54.840 -0.519 0.000 0.764 254 L CB -0.492 41.074 42.059 -0.822 0.000 0.891 254 L HN 0.329 nan 8.230 nan 0.000 0.435 255 K N -0.851 119.422 120.400 -0.210 0.000 2.002 255 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 255 K C 1.921 178.464 176.600 -0.097 0.000 1.048 255 K CA 2.095 58.305 56.287 -0.129 0.000 0.930 255 K CB -0.149 32.288 32.500 -0.105 0.000 0.714 255 K HN 0.462 nan 8.250 nan 0.000 0.438 256 V N -1.291 118.569 119.914 -0.091 0.000 2.379 256 V HA -0.066 4.054 4.120 -0.000 0.000 0.243 256 V C 1.584 177.644 176.094 -0.056 0.000 1.035 256 V CA 1.095 63.357 62.300 -0.063 0.000 1.035 256 V CB -0.797 30.995 31.823 -0.051 0.000 0.673 256 V HN 0.250 nan 8.190 nan 0.000 0.457 257 T N 0.419 114.936 114.554 -0.062 0.000 2.649 257 T HA -0.090 4.259 4.350 -0.000 0.000 0.337 257 T C 0.794 175.472 174.700 -0.035 0.000 1.070 257 T CA 1.087 63.162 62.100 -0.041 0.000 1.052 257 T CB 0.099 68.946 68.868 -0.036 0.000 0.994 257 T HN 0.603 nan 8.240 nan 0.000 0.544 258 D N 0.099 120.489 120.400 -0.017 0.000 2.379 258 D HA 0.289 4.929 4.640 -0.000 0.000 0.208 258 D C 0.622 176.935 176.300 0.022 0.000 1.065 258 D CA 0.505 54.498 54.000 -0.011 0.000 0.848 258 D CB 0.578 41.360 40.800 -0.029 0.000 0.949 258 D HN 0.779 nan 8.370 nan 0.000 0.509 259 G N 0.501 109.316 108.800 0.025 0.000 2.384 259 G HA2 0.337 4.296 3.960 -0.000 0.000 0.300 259 G HA3 0.337 4.296 3.960 -0.000 0.000 0.300 259 G C -1.121 173.805 174.900 0.044 0.000 1.582 259 G CA -0.437 44.690 45.100 0.046 0.000 0.875 259 G HN 0.023 nan 8.290 nan 0.000 0.628 260 V N -0.969 118.985 119.914 0.065 0.000 2.994 260 V HA 0.933 5.053 4.120 -0.000 0.000 0.318 260 V C 0.041 176.123 176.094 -0.020 0.000 1.085 260 V CA -1.268 61.078 62.300 0.077 0.000 0.998 260 V CB 2.191 34.178 31.823 0.273 0.000 1.063 260 V HN 0.967 nan 8.190 nan 0.000 0.447 261 M N 2.801 122.359 119.600 -0.070 0.000 2.142 261 M HA 0.463 4.943 4.480 -0.000 0.000 0.299 261 M C -1.153 175.058 176.300 -0.149 0.000 0.960 261 M CA -0.641 54.561 55.300 -0.164 0.000 0.920 261 M CB 1.845 34.275 32.600 -0.285 0.000 1.541 261 M HN 0.718 nan 8.290 nan 0.000 0.429 262 V N 4.856 124.681 119.914 -0.148 0.000 2.393 262 V HA 0.035 4.155 4.120 -0.000 0.000 0.257 262 V C 1.039 177.041 176.094 -0.154 0.000 1.040 262 V CA 0.020 62.228 62.300 -0.152 0.000 1.097 262 V CB -0.404 31.337 31.823 -0.137 0.000 1.101 262 V HN 0.861 nan 8.190 nan 0.000 0.479 263 A N 5.295 128.015 122.820 -0.167 0.000 3.077 263 A HA 0.251 4.571 4.320 -0.000 0.000 0.255 263 A C 1.697 179.188 177.584 -0.155 0.000 1.728 263 A CA -0.283 51.647 52.037 -0.179 0.000 1.383 263 A CB -0.532 18.324 19.000 -0.240 0.000 1.097 263 A HN 0.851 nan 8.150 nan 0.000 0.634 264 R N 0.724 121.149 120.500 -0.125 0.000 2.122 264 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 264 R C 2.470 178.716 176.300 -0.091 0.000 1.129 264 R CA 2.228 58.267 56.100 -0.102 0.000 0.925 264 R CB -0.724 29.526 30.300 -0.083 0.000 0.850 264 R HN 0.670 nan 8.270 nan 0.000 0.431 265 G N 0.814 109.567 108.800 -0.077 0.000 2.759 265 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.224 265 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.224 265 G C 0.967 175.836 174.900 -0.052 0.000 1.173 265 G CA 1.874 46.941 45.100 -0.054 0.000 0.770 265 G HN 0.365 nan 8.290 nan 0.000 0.626 266 D N -0.511 119.841 120.400 -0.080 0.000 2.346 266 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 266 D C 2.397 178.647 176.300 -0.082 0.000 1.001 266 D CA -0.095 53.871 54.000 -0.058 0.000 0.871 266 D CB 0.183 40.933 40.800 -0.083 0.000 0.943 266 D HN 0.202 nan 8.370 nan 0.000 0.518 267 L N 1.479 122.633 121.223 -0.114 0.000 1.976 267 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 267 L C 2.306 179.120 176.870 -0.093 0.000 1.071 267 L CA 1.975 56.750 54.840 -0.107 0.000 0.746 267 L CB -1.191 40.797 42.059 -0.119 0.000 0.890 267 L HN 0.032 nan 8.230 nan 0.000 0.432 268 G N -0.404 108.341 108.800 -0.091 0.000 2.537 268 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.220 268 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.220 268 G C 1.366 176.187 174.900 -0.131 0.000 1.111 268 G CA 1.046 46.090 45.100 -0.093 0.000 0.748 268 G HN 0.430 nan 8.290 nan 0.000 0.564 269 I N -0.233 120.258 120.570 -0.132 0.000 2.628 269 I HA 0.104 4.274 4.170 -0.000 0.000 0.255 269 I C 2.404 178.391 176.117 -0.216 0.000 1.119 269 I CA 0.642 61.814 61.300 -0.213 0.000 1.448 269 I CB -0.828 37.106 38.000 -0.109 0.000 1.133 269 I HN 0.076 nan 8.210 nan 0.000 0.438 270 E N 1.598 121.738 120.200 -0.100 0.000 2.015 270 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 270 E C 0.619 177.178 176.600 -0.068 0.000 0.991 270 E CA 0.898 57.267 56.400 -0.053 0.000 0.802 270 E CB -0.159 29.537 29.700 -0.005 0.000 0.759 270 E HN 0.563 nan 8.360 nan 0.000 0.447 271 I N -2.086 118.441 120.570 -0.072 0.000 2.498 271 I HA 0.416 4.586 4.170 -0.000 0.000 0.301 271 I C -2.429 173.640 176.117 -0.081 0.000 0.984 271 I CA -3.037 58.225 61.300 -0.062 0.000 1.204 271 I CB 1.190 39.158 38.000 -0.053 0.000 1.362 271 I HN -0.242 nan 8.210 nan 0.000 0.471 272 P HA -0.051 nan 4.420 nan 0.000 0.260 272 P C 0.635 177.900 177.300 -0.060 0.000 1.172 272 P CA 0.439 63.503 63.100 -0.059 0.000 0.760 272 P CB 0.725 32.407 31.700 -0.030 0.000 0.773 273 A N 7.041 129.821 122.820 -0.067 0.000 1.929 273 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 273 A C -0.368 177.189 177.584 -0.044 0.000 1.211 273 A CA 2.119 54.122 52.037 -0.056 0.000 0.657 273 A CB -2.483 16.490 19.000 -0.045 0.000 0.827 273 A HN 0.485 nan 8.150 nan 0.000 0.462 274 P HA -0.108 nan 4.420 nan 0.000 0.222 274 P C 0.976 178.255 177.300 -0.035 0.000 1.147 274 P CA 1.225 64.307 63.100 -0.029 0.000 0.790 274 P CB -0.101 31.587 31.700 -0.020 0.000 0.780 275 E N -0.525 119.652 120.200 -0.039 0.000 2.208 275 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 275 E C 1.893 178.460 176.600 -0.056 0.000 0.988 275 E CA 0.561 56.935 56.400 -0.044 0.000 0.828 275 E CB -0.724 28.951 29.700 -0.043 0.000 0.763 275 E HN 0.074 nan 8.360 nan 0.000 0.478 276 V N 1.888 121.765 119.914 -0.061 0.000 2.828 276 V HA -0.199 3.921 4.120 -0.000 0.000 0.260 276 V C 2.130 178.183 176.094 -0.069 0.000 1.101 276 V CA 1.073 63.330 62.300 -0.072 0.000 1.123 276 V CB -0.273 31.507 31.823 -0.072 0.000 0.704 276 V HN 0.224 nan 8.190 nan 0.000 0.493 277 L N -0.318 120.872 121.223 -0.055 0.000 2.156 277 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 277 L C 2.256 179.094 176.870 -0.053 0.000 1.095 277 L CA 1.964 56.773 54.840 -0.050 0.000 0.770 277 L CB -0.401 41.635 42.059 -0.039 0.000 0.914 277 L HN 0.262 nan 8.230 nan 0.000 0.439 278 A N -1.236 121.551 122.820 -0.054 0.000 1.911 278 A HA 0.028 4.348 4.320 -0.000 0.000 0.212 278 A C 2.118 179.657 177.584 -0.075 0.000 1.189 278 A CA 1.014 53.018 52.037 -0.055 0.000 0.639 278 A CB -0.704 18.269 19.000 -0.045 0.000 0.839 278 A HN 0.201 nan 8.150 nan 0.000 0.449 279 V N 0.714 120.575 119.914 -0.087 0.000 2.392 279 V HA -0.328 3.791 4.120 -0.000 0.000 0.249 279 V C 2.691 178.694 176.094 -0.153 0.000 1.059 279 V CA 2.432 64.658 62.300 -0.123 0.000 1.051 279 V CB -0.738 31.010 31.823 -0.125 0.000 0.658 279 V HN 0.819 nan 8.190 nan 0.000 0.455 280 Q N 0.472 120.197 119.800 -0.124 0.000 1.917 280 Q HA -0.258 4.082 4.340 -0.000 0.000 0.205 280 Q C 2.304 178.236 176.000 -0.113 0.000 0.988 280 Q CA 2.003 57.732 55.803 -0.124 0.000 0.851 280 Q CB -0.267 28.415 28.738 -0.094 0.000 0.916 280 Q HN 0.522 nan 8.270 nan 0.000 0.424 281 K N 0.297 120.648 120.400 -0.083 0.000 2.163 281 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 281 K C 2.269 178.828 176.600 -0.069 0.000 1.048 281 K CA 1.804 58.052 56.287 -0.065 0.000 0.928 281 K CB -0.148 32.321 32.500 -0.051 0.000 0.716 281 K HN 0.203 nan 8.250 nan 0.000 0.459 282 K N 0.472 120.818 120.400 -0.089 0.000 1.980 282 K HA -0.104 4.215 4.320 -0.000 0.000 0.208 282 K C 2.095 178.624 176.600 -0.120 0.000 1.043 282 K CA 0.886 57.120 56.287 -0.088 0.000 0.938 282 K CB -0.080 32.363 32.500 -0.095 0.000 0.724 282 K HN -0.054 nan 8.250 nan 0.000 0.438 283 L N 1.877 122.955 121.223 -0.242 0.000 1.990 283 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 283 L C 2.346 179.129 176.870 -0.145 0.000 1.072 283 L CA 1.557 56.160 54.840 -0.396 0.000 0.755 283 L CB -0.731 40.961 42.059 -0.612 0.000 0.889 283 L HN 0.271 nan 8.230 nan 0.000 0.432 284 I N -0.994 119.508 120.570 -0.113 0.000 2.194 284 I HA -0.389 3.781 4.170 -0.000 0.000 0.246 284 I C 2.438 178.547 176.117 -0.012 0.000 1.093 284 I CA 1.444 62.715 61.300 -0.048 0.000 1.355 284 I CB -0.352 37.617 38.000 -0.051 0.000 1.046 284 I HN 0.304 nan 8.210 nan 0.000 0.413 285 A N -0.031 122.778 122.820 -0.019 0.000 1.930 285 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 285 A C 2.270 179.870 177.584 0.026 0.000 1.176 285 A CA 1.047 53.083 52.037 -0.002 0.000 0.632 285 A CB -0.311 18.682 19.000 -0.012 0.000 0.819 285 A HN 0.248 nan 8.150 nan 0.000 0.445 286 K N 0.130 120.566 120.400 0.060 0.000 2.362 286 K HA -0.030 4.290 4.320 -0.000 0.000 0.200 286 K C 1.927 178.615 176.600 0.146 0.000 1.046 286 K CA 1.211 57.578 56.287 0.134 0.000 0.952 286 K CB -0.039 32.635 32.500 0.290 0.000 0.753 286 K HN 0.466 nan 8.250 nan 0.000 0.466 287 S N 0.890 116.670 115.700 0.135 0.000 2.404 287 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 287 S C 1.458 176.077 174.600 0.031 0.000 1.040 287 S CA 0.447 58.711 58.200 0.107 0.000 0.957 287 S CB -0.073 63.201 63.200 0.123 0.000 0.826 287 S HN 0.292 nan 8.310 nan 0.000 0.491 288 N N 1.987 120.695 118.700 0.014 0.000 2.104 288 N HA -0.062 4.677 4.740 -0.000 0.000 0.190 288 N C 1.617 177.091 175.510 -0.061 0.000 1.024 288 N CA 0.724 53.761 53.050 -0.022 0.000 0.853 288 N CB -0.667 37.811 38.487 -0.016 0.000 1.008 288 N HN 0.219 nan 8.380 nan 0.000 0.424 289 L N 1.048 122.248 121.223 -0.038 0.000 1.970 289 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 289 L C 2.024 178.856 176.870 -0.063 0.000 1.071 289 L CA 1.866 56.674 54.840 -0.052 0.000 0.751 289 L CB -0.878 41.171 42.059 -0.017 0.000 0.889 289 L HN 0.163 nan 8.230 nan 0.000 0.432 290 A N -1.431 121.365 122.820 -0.039 0.000 2.125 290 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 290 A C 1.981 179.525 177.584 -0.066 0.000 1.156 290 A CA 1.394 53.401 52.037 -0.049 0.000 0.671 290 A CB -1.029 17.943 19.000 -0.046 0.000 0.794 290 A HN 0.919 nan 8.150 nan 0.000 0.459 291 G N -1.581 107.171 108.800 -0.079 0.000 2.241 291 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 291 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 291 G C 0.355 175.207 174.900 -0.080 0.000 0.998 291 G CA 0.597 45.633 45.100 -0.105 0.000 0.621 291 G HN 0.579 nan 8.290 nan 0.000 0.519 292 K N 2.468 122.843 120.400 -0.040 0.000 2.382 292 K HA 0.453 4.772 4.320 -0.000 0.000 0.275 292 K C -1.807 174.820 176.600 0.046 0.000 1.009 292 K CA -1.137 55.150 56.287 -0.001 0.000 0.970 292 K CB 0.815 33.316 32.500 0.001 0.000 0.934 292 K HN 0.221 nan 8.250 nan 0.000 0.479 293 P HA 0.072 nan 4.420 nan 0.000 0.274 293 P C -0.994 176.358 177.300 0.086 0.000 1.231 293 P CA -0.386 62.809 63.100 0.158 0.000 0.790 293 P CB 1.078 32.966 31.700 0.314 0.000 0.951 294 V N 3.800 123.749 119.914 0.057 0.000 2.709 294 V HA 0.482 4.602 4.120 -0.000 0.000 0.308 294 V C -0.539 175.538 176.094 -0.027 0.000 1.062 294 V CA -0.986 61.321 62.300 0.012 0.000 0.901 294 V CB 1.636 33.467 31.823 0.014 0.000 1.003 294 V HN 0.317 nan 8.190 nan 0.000 0.425 295 I N 5.796 126.315 120.570 -0.085 0.000 2.433 295 I HA 0.458 4.627 4.170 -0.000 0.000 0.292 295 I C -0.307 175.731 176.117 -0.130 0.000 1.001 295 I CA -0.398 60.828 61.300 -0.124 0.000 1.119 295 I CB 1.671 39.530 38.000 -0.235 0.000 1.289 295 I HN 0.565 nan 8.210 nan 0.000 0.438 296 C N 6.202 125.443 119.300 -0.099 0.000 2.319 296 C HA 0.907 5.367 4.460 -0.000 0.000 0.335 296 C C 0.383 175.317 174.990 -0.094 0.000 1.274 296 C CA 0.071 59.033 59.018 -0.093 0.000 1.806 296 C CB -0.297 27.403 27.740 -0.066 0.000 2.329 296 C HN 0.925 nan 8.230 nan 0.000 0.524 297 A N 3.930 126.690 122.820 -0.100 0.000 2.583 297 A HA 0.938 5.258 4.320 -0.000 0.000 0.289 297 A C -0.237 177.306 177.584 -0.069 0.000 1.151 297 A CA -0.115 51.871 52.037 -0.085 0.000 0.695 297 A CB 0.889 19.825 19.000 -0.108 0.000 1.290 297 A HN 1.472 nan 8.150 nan 0.000 0.419 298 T N 0.459 114.983 114.554 -0.050 0.000 0.630 298 T HA -0.072 4.277 4.350 -0.000 0.000 0.765 298 T C 0.080 174.760 174.700 -0.032 0.000 0.991 298 T CA 0.862 62.939 62.100 -0.039 0.000 4.032 298 T CB -1.386 67.454 68.868 -0.047 0.000 2.278 298 T HN 1.662 nan 8.240 nan 0.000 0.395 299 Q N 0.100 119.886 119.800 -0.023 0.000 2.468 299 Q HA -0.251 4.088 4.340 -0.000 0.000 0.256 299 Q C 1.482 177.470 176.000 -0.020 0.000 0.984 299 Q CA 1.412 57.204 55.803 -0.019 0.000 1.110 299 Q CB -0.872 27.857 28.738 -0.014 0.000 1.527 299 Q HN 0.831 nan 8.270 nan 0.000 0.535 300 M N -0.620 118.966 119.600 -0.022 0.000 2.549 300 M HA -0.063 4.416 4.480 -0.000 0.000 0.260 300 M C 0.699 176.989 176.300 -0.016 0.000 1.076 300 M CA 1.284 56.572 55.300 -0.021 0.000 1.090 300 M CB 0.276 32.863 32.600 -0.022 0.000 1.418 300 M HN 0.328 nan 8.290 nan 0.000 0.486 301 L N -1.197 120.017 121.223 -0.016 0.000 2.918 301 L HA 0.063 4.403 4.340 -0.000 0.000 0.337 301 L C 0.908 177.767 176.870 -0.019 0.000 1.288 301 L CA -0.286 54.546 54.840 -0.014 0.000 0.735 301 L CB 0.430 42.482 42.059 -0.011 0.000 1.134 301 L HN -0.100 nan 8.230 nan 0.000 0.558 302 E N 0.955 121.143 120.200 -0.020 0.000 2.114 302 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 302 E C 2.106 178.686 176.600 -0.032 0.000 1.008 302 E CA 2.267 58.648 56.400 -0.031 0.000 0.810 302 E CB 0.150 29.843 29.700 -0.012 0.000 0.739 302 E HN 0.523 nan 8.360 nan 0.000 0.456 303 S N -0.365 115.335 115.700 0.001 0.000 2.383 303 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 303 S C 1.951 176.566 174.600 0.025 0.000 1.030 303 S CA 1.708 59.926 58.200 0.029 0.000 1.002 303 S CB -0.381 62.835 63.200 0.027 0.000 0.829 303 S HN 0.367 nan 8.310 nan 0.000 0.467 304 M N 1.001 120.602 119.600 0.001 0.000 2.629 304 M HA -0.057 4.422 4.480 -0.000 0.000 0.257 304 M C 2.251 178.582 176.300 0.052 0.000 1.071 304 M CA 1.266 56.575 55.300 0.016 0.000 1.077 304 M CB -1.219 31.384 32.600 0.006 0.000 1.423 304 M HN 0.437 nan 8.290 nan 0.000 0.508 305 T N -0.514 113.998 114.554 -0.068 0.000 2.962 305 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 305 T C 0.306 174.810 174.700 -0.327 0.000 1.088 305 T CA 1.239 63.181 62.100 -0.264 0.000 1.127 305 T CB 0.001 68.572 68.868 -0.495 0.000 0.883 305 T HN 0.410 nan 8.240 nan 0.000 0.493 306 Y N 0.281 120.688 120.300 0.179 0.000 2.768 306 Y HA 0.499 5.047 4.550 -0.003 0.000 0.249 306 Y C 0.009 176.081 175.900 0.287 0.000 1.146 306 Y CA -1.384 56.845 58.100 0.214 0.000 1.171 306 Y CB 0.043 38.574 38.460 0.118 0.000 1.249 306 Y HN 0.070 nan 8.280 nan 0.000 0.567 307 N N -0.208 118.696 118.700 0.339 0.000 2.504 307 N HA 0.276 5.016 4.740 -0.000 0.000 0.268 307 N C -2.596 172.562 175.510 -0.586 0.000 1.184 307 N CA -1.378 51.615 53.050 -0.094 0.000 0.875 307 N CB 2.482 40.958 38.487 -0.018 0.000 1.630 307 N HN -0.348 nan 8.380 nan 0.000 0.486 308 P HA 0.102 nan 4.420 nan 0.000 0.245 308 P C -0.649 176.459 177.300 -0.319 0.000 1.206 308 P CA 0.529 63.149 63.100 -0.801 0.000 0.781 308 P CB 0.423 31.641 31.700 -0.803 0.000 0.994 309 R N 1.343 121.702 120.500 -0.235 0.000 2.439 309 R HA 0.449 4.789 4.340 -0.000 0.000 0.310 309 R C -2.638 173.617 176.300 -0.076 0.000 0.955 309 R CA -2.248 53.780 56.100 -0.120 0.000 0.853 309 R CB 1.517 31.761 30.300 -0.092 0.000 1.171 309 R HN 0.100 nan 8.270 nan 0.000 0.449 310 P HA 0.149 nan 4.420 nan 0.000 0.284 310 P C -0.199 177.089 177.300 -0.020 0.000 1.258 310 P CA -0.363 62.720 63.100 -0.029 0.000 0.824 310 P CB 0.928 32.614 31.700 -0.024 0.000 1.038 311 T N 0.015 114.563 114.554 -0.010 0.000 2.899 311 T HA 0.167 4.517 4.350 -0.000 0.000 0.295 311 T C 1.577 176.273 174.700 -0.007 0.000 1.033 311 T CA -0.697 61.400 62.100 -0.006 0.000 1.084 311 T CB 0.481 69.350 68.868 0.001 0.000 0.979 311 T HN 0.218 nan 8.240 nan 0.000 0.532 312 R N 2.032 122.528 120.500 -0.006 0.000 2.119 312 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 312 R C 2.639 178.935 176.300 -0.006 0.000 1.146 312 R CA 1.770 57.866 56.100 -0.006 0.000 0.962 312 R CB -1.954 28.343 30.300 -0.005 0.000 0.863 312 R HN 0.879 nan 8.270 nan 0.000 0.442 313 A N 1.036 123.853 122.820 -0.005 0.000 1.972 313 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 313 A C 2.176 179.755 177.584 -0.008 0.000 1.169 313 A CA 1.539 53.572 52.037 -0.006 0.000 0.635 313 A CB -0.330 18.668 19.000 -0.004 0.000 0.810 313 A HN 0.399 nan 8.150 nan 0.000 0.446 314 E N -0.669 119.526 120.200 -0.007 0.000 2.007 314 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 314 E C 2.114 178.708 176.600 -0.010 0.000 0.999 314 E CA 1.622 58.017 56.400 -0.009 0.000 0.811 314 E CB -0.322 29.373 29.700 -0.008 0.000 0.762 314 E HN 0.439 nan 8.360 nan 0.000 0.450 315 V N 0.488 120.396 119.914 -0.009 0.000 2.392 315 V HA -0.283 3.836 4.120 -0.000 0.000 0.249 315 V C 2.199 178.288 176.094 -0.008 0.000 1.059 315 V CA 2.661 64.957 62.300 -0.008 0.000 1.051 315 V CB -0.601 31.218 31.823 -0.007 0.000 0.658 315 V HN 0.421 nan 8.190 nan 0.000 0.455 316 S N 0.140 115.835 115.700 -0.008 0.000 2.359 316 S HA -0.325 4.145 4.470 -0.000 0.000 0.224 316 S C 1.975 176.568 174.600 -0.012 0.000 1.035 316 S CA 2.295 60.489 58.200 -0.009 0.000 1.018 316 S CB -0.975 62.219 63.200 -0.010 0.000 0.876 316 S HN 0.833 nan 8.310 nan 0.000 0.448 317 D N 0.626 121.018 120.400 -0.014 0.000 2.104 317 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 317 D C 1.929 178.219 176.300 -0.017 0.000 0.994 317 D CA 1.557 55.547 54.000 -0.018 0.000 0.830 317 D CB -0.633 40.155 40.800 -0.019 0.000 0.959 317 D HN 0.312 nan 8.370 nan 0.000 0.452 318 V N 0.546 120.451 119.914 -0.014 0.000 2.214 318 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 318 V C 2.588 178.677 176.094 -0.008 0.000 1.051 318 V CA 2.350 64.644 62.300 -0.011 0.000 1.003 318 V CB -1.315 30.504 31.823 -0.007 0.000 0.635 318 V HN 0.433 nan 8.190 nan 0.000 0.447 319 G N -0.826 107.971 108.800 -0.005 0.000 2.476 319 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 319 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 319 G C 1.419 176.315 174.900 -0.007 0.000 1.164 319 G CA 1.485 46.584 45.100 -0.002 0.000 0.768 319 G HN 0.629 nan 8.290 nan 0.000 0.560 320 N N 0.612 119.304 118.700 -0.012 0.000 2.069 320 N HA -0.050 4.690 4.740 -0.000 0.000 0.191 320 N C 2.586 178.084 175.510 -0.020 0.000 1.031 320 N CA 1.132 54.171 53.050 -0.018 0.000 0.852 320 N CB -0.206 38.269 38.487 -0.020 0.000 1.018 320 N HN 0.349 nan 8.380 nan 0.000 0.423 321 A N 0.898 123.706 122.820 -0.021 0.000 1.917 321 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 321 A C 2.134 179.708 177.584 -0.017 0.000 1.182 321 A CA 1.304 53.326 52.037 -0.025 0.000 0.633 321 A CB -0.773 18.210 19.000 -0.028 0.000 0.819 321 A HN 0.266 nan 8.150 nan 0.000 0.448 322 I N -0.769 119.797 120.570 -0.007 0.000 2.163 322 I HA -0.234 3.935 4.170 -0.000 0.000 0.240 322 I C 2.312 178.430 176.117 0.002 0.000 1.081 322 I CA 1.159 62.462 61.300 0.006 0.000 1.353 322 I CB -0.243 37.767 38.000 0.017 0.000 1.054 322 I HN 0.272 nan 8.210 nan 0.000 0.407 323 L N 0.355 121.573 121.223 -0.008 0.000 2.265 323 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 323 L C 1.836 178.691 176.870 -0.025 0.000 1.117 323 L CA 0.951 55.778 54.840 -0.022 0.000 0.782 323 L CB -0.571 41.471 42.059 -0.028 0.000 0.914 323 L HN 0.310 nan 8.230 nan 0.000 0.441 324 D N -0.319 120.068 120.400 -0.021 0.000 2.149 324 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 324 D C 1.716 178.007 176.300 -0.015 0.000 0.972 324 D CA 1.507 55.493 54.000 -0.023 0.000 0.835 324 D CB 0.244 41.027 40.800 -0.029 0.000 0.966 324 D HN 0.398 nan 8.370 nan 0.000 0.476 325 G N -0.495 108.301 108.800 -0.005 0.000 2.559 325 G HA2 0.021 3.980 3.960 -0.000 0.000 0.202 325 G HA3 0.021 3.980 3.960 -0.000 0.000 0.202 325 G C 0.360 175.270 174.900 0.017 0.000 0.992 325 G CA 0.059 45.165 45.100 0.010 0.000 0.764 325 G HN 0.501 nan 8.290 nan 0.000 0.525 326 A N 0.424 123.247 122.820 0.005 0.000 2.565 326 A HA 0.439 4.758 4.320 -0.000 0.000 0.237 326 A C 1.132 178.731 177.584 0.025 0.000 1.053 326 A CA 1.215 53.254 52.037 0.003 0.000 0.755 326 A CB 0.288 19.280 19.000 -0.012 0.000 0.980 326 A HN 0.173 nan 8.150 nan 0.000 0.506 327 D N 0.139 120.557 120.400 0.029 0.000 2.262 327 D HA 0.096 4.735 4.640 -0.000 0.000 0.212 327 D C -0.163 176.156 176.300 0.031 0.000 0.964 327 D CA 1.115 55.148 54.000 0.054 0.000 0.875 327 D CB 0.300 41.152 40.800 0.087 0.000 0.996 327 D HN 0.564 nan 8.370 nan 0.000 0.497 328 C N 0.673 119.976 119.300 0.004 0.000 2.609 328 C HA 0.559 5.019 4.460 -0.000 0.000 0.313 328 C C -0.322 174.648 174.990 -0.032 0.000 1.175 328 C CA -1.087 57.924 59.018 -0.012 0.000 1.434 328 C CB 1.608 29.338 27.740 -0.017 0.000 2.005 328 C HN 0.094 nan 8.230 nan 0.000 0.471 329 V N 2.226 122.126 119.914 -0.024 0.000 2.349 329 V HA 0.648 4.768 4.120 -0.000 0.000 0.284 329 V C -0.269 175.812 176.094 -0.022 0.000 1.014 329 V CA -0.461 61.822 62.300 -0.029 0.000 0.826 329 V CB 0.953 32.766 31.823 -0.018 0.000 1.009 329 V HN 1.013 nan 8.190 nan 0.000 0.431 330 M N 5.102 124.684 119.600 -0.030 0.000 2.471 330 M HA 0.790 5.270 4.480 -0.000 0.000 0.309 330 M C -1.589 174.709 176.300 -0.003 0.000 1.186 330 M CA -0.402 54.894 55.300 -0.006 0.000 1.008 330 M CB 2.008 34.609 32.600 0.001 0.000 1.551 330 M HN 0.564 nan 8.290 nan 0.000 0.477 331 L N 1.988 123.219 121.223 0.013 0.000 2.325 331 L HA 0.396 4.735 4.340 -0.000 0.000 0.281 331 L C 0.231 177.112 176.870 0.018 0.000 1.004 331 L CA -0.323 54.522 54.840 0.009 0.000 0.823 331 L CB 2.034 44.100 42.059 0.011 0.000 1.236 331 L HN 0.945 nan 8.230 nan 0.000 0.415 332 S N 1.695 117.400 115.700 0.008 0.000 2.702 332 S HA 0.108 4.578 4.470 -0.000 0.000 0.166 332 S C 1.576 176.182 174.600 0.009 0.000 1.143 332 S CA 0.440 58.649 58.200 0.014 0.000 1.904 332 S CB -0.140 63.063 63.200 0.005 0.000 0.492 332 S HN 0.881 nan 8.310 nan 0.000 0.431 333 G N 0.542 109.341 108.800 -0.002 0.000 2.586 333 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 333 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 333 G C 0.897 175.769 174.900 -0.046 0.000 1.128 333 G CA 0.631 45.722 45.100 -0.014 0.000 0.774 333 G HN 0.548 nan 8.290 nan 0.000 0.543 334 E N -0.137 120.039 120.200 -0.040 0.000 2.204 334 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 334 E C 2.552 179.141 176.600 -0.019 0.000 0.990 334 E CA 1.610 57.984 56.400 -0.044 0.000 0.821 334 E CB 0.042 29.728 29.700 -0.023 0.000 0.750 334 E HN 0.571 nan 8.360 nan 0.000 0.477 335 T N -4.231 110.322 114.554 -0.003 0.000 3.016 335 T HA 0.401 4.750 4.350 -0.000 0.000 0.271 335 T C 1.379 176.089 174.700 0.016 0.000 0.968 335 T CA 0.112 62.218 62.100 0.011 0.000 0.891 335 T CB 0.579 69.461 68.868 0.022 0.000 1.149 335 T HN 0.073 nan 8.240 nan 0.000 0.524 336 A N 1.846 124.675 122.820 0.016 0.000 2.302 336 A HA 0.553 4.873 4.320 -0.000 0.000 0.219 336 A C 1.455 179.054 177.584 0.025 0.000 1.243 336 A CA 0.666 52.721 52.037 0.030 0.000 0.856 336 A CB -0.544 18.480 19.000 0.040 0.000 0.893 336 A HN 0.777 nan 8.150 nan 0.000 0.491 337 K N -3.739 116.664 120.400 0.005 0.000 1.461 337 K HA 0.037 4.356 4.320 -0.000 0.000 0.100 337 K C 0.683 177.270 176.600 -0.022 0.000 2.240 337 K CA 0.264 56.553 56.287 0.005 0.000 0.985 337 K CB -1.141 31.369 32.500 0.017 0.000 2.432 337 K HN 0.377 nan 8.250 nan 0.000 0.342 338 G N 1.305 110.069 108.800 -0.061 0.000 2.474 338 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.233 338 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.233 338 G C -0.101 174.764 174.900 -0.057 0.000 1.278 338 G CA 0.046 45.089 45.100 -0.095 0.000 0.861 338 G HN 0.376 nan 8.290 nan 0.000 0.567 339 N N 0.013 118.673 118.700 -0.067 0.000 2.515 339 N HA 0.003 4.743 4.740 -0.000 0.000 0.191 339 N C -0.740 174.406 175.510 -0.607 0.000 1.182 339 N CA 0.466 53.352 53.050 -0.273 0.000 0.879 339 N CB 0.115 38.435 38.487 -0.278 0.000 0.984 339 N HN 0.521 nan 8.380 nan 0.000 0.453 340 Y N -0.814 119.495 120.300 0.015 0.000 2.520 340 Y HA 0.264 4.818 4.550 0.007 0.000 0.339 340 Y C -2.016 173.883 175.900 -0.003 0.000 1.113 340 Y CA -1.471 56.636 58.100 0.011 0.000 1.255 340 Y CB 1.442 39.911 38.460 0.015 0.000 1.099 340 Y HN 0.007 nan 8.280 nan 0.000 0.628 341 P HA -0.097 nan 4.420 nan 0.000 0.211 341 P C 1.662 178.998 177.300 0.059 0.000 1.188 341 P CA 1.233 64.367 63.100 0.056 0.000 0.904 341 P CB 0.504 32.222 31.700 0.029 0.000 0.765 342 I N -0.593 120.010 120.570 0.055 0.000 2.248 342 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 342 I C 1.600 177.747 176.117 0.050 0.000 1.107 342 I CA 2.183 63.510 61.300 0.044 0.000 1.373 342 I CB -1.934 36.089 38.000 0.038 0.000 1.055 342 I HN -0.158 nan 8.210 nan 0.000 0.418 343 N N 2.010 120.759 118.700 0.082 0.000 2.142 343 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 343 N C 1.996 177.529 175.510 0.038 0.000 1.023 343 N CA 1.633 54.722 53.050 0.065 0.000 0.852 343 N CB -0.528 38.018 38.487 0.099 0.000 0.998 343 N HN 0.546 nan 8.380 nan 0.000 0.424 344 A N 1.013 123.864 122.820 0.052 0.000 1.851 344 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 344 A C 2.395 179.989 177.584 0.017 0.000 1.195 344 A CA 1.624 53.678 52.037 0.028 0.000 0.622 344 A CB -1.175 17.844 19.000 0.033 0.000 0.831 344 A HN 0.097 nan 8.150 nan 0.000 0.444 345 V N 0.120 120.046 119.914 0.020 0.000 2.231 345 V HA -0.345 3.774 4.120 -0.000 0.000 0.250 345 V C 2.767 178.866 176.094 0.009 0.000 1.058 345 V CA 2.795 65.102 62.300 0.012 0.000 1.022 345 V CB -1.623 30.207 31.823 0.012 0.000 0.640 345 V HN 0.683 nan 8.190 nan 0.000 0.445 346 T N -0.405 114.155 114.554 0.011 0.000 2.597 346 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 346 T C 1.872 176.575 174.700 0.005 0.000 1.053 346 T CA 2.382 64.487 62.100 0.008 0.000 1.165 346 T CB -0.726 68.147 68.868 0.009 0.000 0.863 346 T HN 0.604 nan 8.240 nan 0.000 0.427 347 T N 1.897 116.453 114.554 0.003 0.000 2.737 347 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 347 T C 1.910 176.610 174.700 0.001 0.000 1.040 347 T CA 1.590 63.689 62.100 -0.002 0.000 1.142 347 T CB -0.393 68.470 68.868 -0.009 0.000 0.861 347 T HN 0.334 nan 8.240 nan 0.000 0.456 348 M N 1.123 120.724 119.600 0.002 0.000 2.091 348 M HA -0.040 4.440 4.480 -0.000 0.000 0.259 348 M C 2.588 178.892 176.300 0.006 0.000 1.076 348 M CA 2.007 57.308 55.300 0.002 0.000 1.111 348 M CB -0.505 32.095 32.600 0.001 0.000 1.291 348 M HN 0.247 nan 8.290 nan 0.000 0.417 349 A N 0.025 122.849 122.820 0.007 0.000 1.896 349 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 349 A C 1.925 179.520 177.584 0.019 0.000 1.206 349 A CA 2.520 54.565 52.037 0.013 0.000 0.647 349 A CB -1.317 17.689 19.000 0.011 0.000 0.828 349 A HN 0.742 nan 8.150 nan 0.000 0.455 350 E N -1.433 118.776 120.200 0.015 0.000 2.085 350 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 350 E C 2.150 178.760 176.600 0.018 0.000 0.994 350 E CA 1.721 58.131 56.400 0.016 0.000 0.801 350 E CB -0.194 29.512 29.700 0.010 0.000 0.743 350 E HN 0.675 nan 8.360 nan 0.000 0.453 351 T N 0.289 114.851 114.554 0.013 0.000 2.777 351 T HA -0.126 4.223 4.350 -0.000 0.000 0.266 351 T C 1.887 176.599 174.700 0.020 0.000 1.040 351 T CA 1.067 63.175 62.100 0.013 0.000 1.141 351 T CB -0.203 68.669 68.868 0.006 0.000 0.868 351 T HN 0.254 nan 8.240 nan 0.000 0.444 352 A N 1.153 123.987 122.820 0.023 0.000 1.933 352 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 352 A C 2.555 180.169 177.584 0.051 0.000 1.175 352 A CA 1.351 53.408 52.037 0.034 0.000 0.628 352 A CB -0.987 18.032 19.000 0.031 0.000 0.814 352 A HN 0.375 nan 8.150 nan 0.000 0.444 353 V N -0.257 119.688 119.914 0.051 0.000 2.343 353 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 353 V C 2.352 178.485 176.094 0.064 0.000 1.051 353 V CA 2.096 64.435 62.300 0.065 0.000 1.036 353 V CB -0.767 31.090 31.823 0.056 0.000 0.654 353 V HN 0.507 nan 8.190 nan 0.000 0.451 354 I N 0.688 121.286 120.570 0.046 0.000 2.233 354 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 354 I C 2.609 178.750 176.117 0.040 0.000 1.093 354 I CA 1.570 62.894 61.300 0.040 0.000 1.380 354 I CB -0.973 37.042 38.000 0.026 0.000 1.067 354 I HN 0.183 nan 8.210 nan 0.000 0.413 355 A N 0.797 123.638 122.820 0.034 0.000 1.859 355 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 355 A C 2.103 179.708 177.584 0.035 0.000 1.209 355 A CA 2.367 54.419 52.037 0.025 0.000 0.639 355 A CB -1.113 17.901 19.000 0.023 0.000 0.835 355 A HN 0.593 nan 8.150 nan 0.000 0.450 356 E N -0.538 119.705 120.200 0.073 0.000 2.516 356 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 356 E C 1.692 178.393 176.600 0.169 0.000 1.069 356 E CA 0.787 57.264 56.400 0.128 0.000 0.876 356 E CB -0.111 29.707 29.700 0.195 0.000 0.843 356 E HN 0.789 nan 8.360 nan 0.000 0.530 357 Q N 0.122 119.988 119.800 0.110 0.000 2.402 357 Q HA 0.155 4.495 4.340 -0.000 0.000 0.206 357 Q C 0.912 176.955 176.000 0.072 0.000 0.919 357 Q CA 0.440 56.313 55.803 0.116 0.000 0.923 357 Q CB 0.553 29.342 28.738 0.084 0.000 1.048 357 Q HN 0.249 nan 8.270 nan 0.000 0.515 358 A N 0.360 123.193 122.820 0.020 0.000 2.793 358 A HA 0.358 4.678 4.320 -0.000 0.000 0.301 358 A C -0.266 177.267 177.584 -0.084 0.000 1.172 358 A CA -0.373 51.654 52.037 -0.017 0.000 0.973 358 A CB 0.136 19.129 19.000 -0.012 0.000 1.164 358 A HN 0.193 nan 8.150 nan 0.000 0.542 359 I N 0.160 120.624 120.570 -0.177 0.000 2.577 359 I HA 0.495 4.665 4.170 -0.000 0.000 0.305 359 I C 0.583 176.429 176.117 -0.452 0.000 0.986 359 I CA -0.819 60.258 61.300 -0.371 0.000 1.189 359 I CB 2.036 39.656 38.000 -0.633 0.000 1.355 359 I HN 0.233 nan 8.210 nan 0.000 0.476 360 A N 4.506 127.115 122.820 -0.351 0.000 2.621 360 A HA 0.360 4.679 4.320 -0.000 0.000 0.329 360 A C -0.088 177.364 177.584 -0.220 0.000 1.458 360 A CA -0.307 51.597 52.037 -0.222 0.000 1.052 360 A CB -0.319 18.612 19.000 -0.115 0.000 1.142 360 A HN 0.695 nan 8.150 nan 0.000 0.523 361 Y N 2.007 122.297 120.300 -0.016 0.000 2.130 361 Y HA -0.104 4.446 4.550 -0.001 0.000 0.287 361 Y C 2.103 177.927 175.900 -0.126 0.000 1.124 361 Y CA 1.673 59.788 58.100 0.024 0.000 1.118 361 Y CB -0.495 38.015 38.460 0.084 0.000 0.994 361 Y HN 0.624 nan 8.280 nan 0.000 0.497 362 L N 1.561 122.572 121.223 -0.353 0.000 1.978 362 L HA -0.154 4.186 4.340 -0.000 0.000 0.218 362 L C -0.591 176.266 176.870 -0.020 0.000 1.075 362 L CA 2.292 56.830 54.840 -0.504 0.000 0.767 362 L CB -1.956 39.838 42.059 -0.443 0.000 0.890 362 L HN 0.063 nan 8.230 nan 0.000 0.434 363 P HA -0.154 nan 4.420 nan 0.000 0.215 363 P C 1.227 178.577 177.300 0.084 0.000 1.157 363 P CA 1.915 65.037 63.100 0.037 0.000 0.863 363 P CB -0.287 31.412 31.700 -0.003 0.000 0.787 364 N N -1.142 117.610 118.700 0.088 0.000 2.094 364 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 364 N C 1.931 177.560 175.510 0.199 0.000 1.023 364 N CA 1.090 54.206 53.050 0.110 0.000 0.857 364 N CB -0.772 37.771 38.487 0.093 0.000 1.013 364 N HN 0.124 nan 8.380 nan 0.000 0.426 365 Y N 1.623 122.055 120.300 0.220 0.000 2.224 365 Y HA -0.219 4.330 4.550 -0.001 0.000 0.289 365 Y C 1.727 177.778 175.900 0.251 0.000 1.146 365 Y CA 1.478 59.774 58.100 0.326 0.000 1.182 365 Y CB -0.330 38.454 38.460 0.540 0.000 0.983 365 Y HN 0.063 nan 8.280 nan 0.000 0.524 366 D N 0.163 120.585 120.400 0.037 0.000 2.084 366 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 366 D C 1.838 178.090 176.300 -0.081 0.000 0.990 366 D CA 1.714 55.666 54.000 -0.080 0.000 0.826 366 D CB -0.549 40.275 40.800 0.041 0.000 0.971 366 D HN 0.437 nan 8.370 nan 0.000 0.453 367 D N -0.190 120.202 120.400 -0.014 0.000 2.104 367 D HA -0.165 4.474 4.640 -0.000 0.000 0.194 367 D C 2.008 178.299 176.300 -0.014 0.000 0.994 367 D CA 0.806 54.801 54.000 -0.008 0.000 0.830 367 D CB -0.178 40.627 40.800 0.008 0.000 0.959 367 D HN 0.015 nan 8.370 nan 0.000 0.452 368 M N 0.808 120.406 119.600 -0.003 0.000 2.086 368 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 368 M C 1.868 178.204 176.300 0.060 0.000 1.067 368 M CA 1.700 57.001 55.300 0.002 0.000 1.116 368 M CB -0.379 32.227 32.600 0.011 0.000 1.348 368 M HN 0.053 nan 8.290 nan 0.000 0.407 369 R N -1.115 119.383 120.500 -0.004 0.000 2.323 369 R HA 0.095 4.435 4.340 -0.000 0.000 0.198 369 R C 1.039 177.308 176.300 -0.053 0.000 0.988 369 R CA 1.113 57.194 56.100 -0.033 0.000 1.041 369 R CB -0.677 29.327 30.300 -0.494 0.000 0.926 369 R HN 0.318 nan 8.270 nan 0.000 0.476 370 N N -0.440 118.237 118.700 -0.039 0.000 2.414 370 N HA 0.044 4.784 4.740 -0.000 0.000 0.177 370 N C 0.041 175.548 175.510 -0.005 0.000 1.062 370 N CA 0.342 53.377 53.050 -0.025 0.000 0.890 370 N CB 0.213 38.685 38.487 -0.026 0.000 1.070 370 N HN 0.194 nan 8.380 nan 0.000 0.454 371 C N 1.260 120.562 119.300 0.003 0.000 2.524 371 C HA 0.286 4.746 4.460 -0.000 0.000 0.301 371 C C 0.979 175.978 174.990 0.015 0.000 1.296 371 C CA -0.079 58.942 59.018 0.004 0.000 1.683 371 C CB -1.932 25.807 27.740 -0.001 0.000 1.764 371 C HN 0.432 nan 8.230 nan 0.000 0.597 372 T N -3.152 111.419 114.554 0.028 0.000 2.816 372 T HA 0.494 4.844 4.350 -0.000 0.000 0.299 372 T C -2.680 172.035 174.700 0.024 0.000 1.230 372 T CA -1.027 61.100 62.100 0.045 0.000 1.007 372 T CB 2.253 71.189 68.868 0.113 0.000 1.289 372 T HN -0.142 nan 8.240 nan 0.000 0.508 373 P HA 0.401 nan 4.420 nan 0.000 0.258 373 P C 0.208 177.518 177.300 0.017 0.000 1.251 373 P CA 0.671 63.786 63.100 0.025 0.000 0.694 373 P CB 0.555 32.263 31.700 0.013 0.000 1.439 374 K N -2.554 117.852 120.400 0.010 0.000 1.577 374 K HA 0.082 4.402 4.320 -0.000 0.000 0.091 374 K C -2.166 174.437 176.600 0.004 0.000 2.077 374 K CA 0.029 56.320 56.287 0.006 0.000 0.857 374 K CB -1.066 31.438 32.500 0.006 0.000 2.688 374 K HN 0.395 nan 8.250 nan 0.000 0.473 375 P HA 0.359 nan 4.420 nan 0.000 0.285 375 P C -0.130 177.177 177.300 0.012 0.000 1.285 375 P CA -0.266 62.837 63.100 0.006 0.000 0.854 375 P CB 0.822 32.524 31.700 0.003 0.000 1.180 376 T N -1.240 113.324 114.554 0.017 0.000 2.680 376 T HA 0.296 4.646 4.350 -0.000 0.000 0.314 376 T C 0.648 175.360 174.700 0.021 0.000 1.045 376 T CA -0.560 61.558 62.100 0.029 0.000 1.025 376 T CB -0.309 68.581 68.868 0.036 0.000 1.000 376 T HN 0.624 nan 8.240 nan 0.000 0.535 377 S N -0.530 115.187 115.700 0.028 0.000 2.616 377 S HA 0.275 4.745 4.470 -0.000 0.000 0.277 377 S C 1.443 176.055 174.600 0.021 0.000 1.234 377 S CA -0.391 57.820 58.200 0.018 0.000 1.028 377 S CB 0.749 63.957 63.200 0.013 0.000 0.988 377 S HN 0.697 nan 8.310 nan 0.000 0.522 378 T N 1.947 116.511 114.554 0.017 0.000 2.620 378 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 378 T C 1.958 176.675 174.700 0.028 0.000 1.044 378 T CA 2.438 64.550 62.100 0.021 0.000 1.161 378 T CB -1.284 67.600 68.868 0.027 0.000 0.862 378 T HN 0.902 nan 8.240 nan 0.000 0.438 379 T N 0.573 115.150 114.554 0.037 0.000 2.915 379 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 379 T C 1.907 176.638 174.700 0.052 0.000 1.071 379 T CA 1.727 63.857 62.100 0.049 0.000 1.132 379 T CB -0.238 68.663 68.868 0.055 0.000 0.878 379 T HN 0.601 nan 8.240 nan 0.000 0.479 380 E N -0.371 119.863 120.200 0.058 0.000 2.112 380 E HA -0.052 4.297 4.350 -0.000 0.000 0.190 380 E C 2.139 178.767 176.600 0.047 0.000 0.979 380 E CA 1.202 57.665 56.400 0.105 0.000 0.814 380 E CB -0.099 29.679 29.700 0.130 0.000 0.762 380 E HN 0.478 nan 8.360 nan 0.000 0.460 381 T N 0.140 114.701 114.554 0.011 0.000 2.788 381 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 381 T C 1.785 176.455 174.700 -0.049 0.000 1.044 381 T CA 1.266 63.347 62.100 -0.032 0.000 1.139 381 T CB -0.130 68.730 68.868 -0.015 0.000 0.867 381 T HN 0.135 nan 8.240 nan 0.000 0.454 382 V N 0.936 120.837 119.914 -0.021 0.000 2.788 382 V HA 0.193 4.313 4.120 -0.000 0.000 0.251 382 V C 2.464 178.539 176.094 -0.032 0.000 1.068 382 V CA 1.345 63.629 62.300 -0.027 0.000 1.090 382 V CB -0.789 31.029 31.823 -0.009 0.000 0.710 382 V HN 0.457 nan 8.190 nan 0.000 0.467 383 A N 0.432 123.250 122.820 -0.003 0.000 1.858 383 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 383 A C 2.464 180.030 177.584 -0.030 0.000 1.190 383 A CA 2.157 54.215 52.037 0.036 0.000 0.617 383 A CB -1.136 17.949 19.000 0.142 0.000 0.827 383 A HN 0.835 nan 8.150 nan 0.000 0.443 384 A N -1.037 121.659 122.820 -0.206 0.000 1.858 384 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 384 A C 2.488 179.983 177.584 -0.149 0.000 1.190 384 A CA 2.190 53.974 52.037 -0.422 0.000 0.617 384 A CB -1.155 17.361 19.000 -0.807 0.000 0.827 384 A HN 0.487 nan 8.150 nan 0.000 0.443 385 S N -0.696 114.932 115.700 -0.120 0.000 2.387 385 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 385 S C 2.149 176.673 174.600 -0.127 0.000 1.035 385 S CA 1.545 59.692 58.200 -0.088 0.000 1.014 385 S CB -0.466 62.694 63.200 -0.066 0.000 0.836 385 S HN 0.796 nan 8.310 nan 0.000 0.466 386 A N 0.609 123.354 122.820 -0.124 0.000 1.858 386 A HA -0.043 4.276 4.320 -0.000 0.000 0.216 386 A C 2.287 179.733 177.584 -0.230 0.000 1.190 386 A CA 1.808 53.763 52.037 -0.137 0.000 0.617 386 A CB -1.045 17.903 19.000 -0.086 0.000 0.827 386 A HN 0.413 nan 8.150 nan 0.000 0.443 387 V N 0.060 119.802 119.914 -0.287 0.000 2.407 387 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 387 V C 3.016 178.613 176.094 -0.828 0.000 1.055 387 V CA 1.824 63.801 62.300 -0.539 0.000 1.049 387 V CB -1.372 30.161 31.823 -0.484 0.000 0.662 387 V HN 0.637 nan 8.190 nan 0.000 0.455 388 A N 0.416 122.870 122.820 -0.611 0.000 1.851 388 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 388 A C 2.499 179.911 177.584 -0.287 0.000 1.195 388 A CA 2.458 54.232 52.037 -0.439 0.000 0.622 388 A CB -1.081 17.831 19.000 -0.146 0.000 0.831 388 A HN 0.604 nan 8.150 nan 0.000 0.444 389 A N -0.636 122.052 122.820 -0.221 0.000 1.948 389 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 389 A C 2.244 179.729 177.584 -0.165 0.000 1.177 389 A CA 2.085 54.031 52.037 -0.151 0.000 0.636 389 A CB -1.172 17.746 19.000 -0.138 0.000 0.815 389 A HN 0.487 nan 8.150 nan 0.000 0.449 390 V N -0.842 118.904 119.914 -0.280 0.000 2.219 390 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 390 V C 2.319 178.343 176.094 -0.117 0.000 1.053 390 V CA 2.417 64.559 62.300 -0.265 0.000 1.009 390 V CB -1.168 30.378 31.823 -0.462 0.000 0.636 390 V HN 0.564 nan 8.190 nan 0.000 0.445 391 F N 0.215 120.093 119.950 -0.120 0.000 2.250 391 F HA -0.118 4.408 4.527 -0.001 0.000 0.301 391 F C 2.470 178.238 175.800 -0.053 0.000 1.077 391 F CA 0.976 58.926 58.000 -0.083 0.000 1.348 391 F CB -0.820 38.123 39.000 -0.094 0.000 1.040 391 F HN 0.264 nan 8.300 nan 0.000 0.509 392 E N -0.234 120.031 120.200 0.108 0.000 2.014 392 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 392 E C 2.130 178.747 176.600 0.029 0.000 0.980 392 E CA 0.687 57.120 56.400 0.056 0.000 0.807 392 E CB -0.457 29.254 29.700 0.018 0.000 0.770 392 E HN 0.390 nan 8.360 nan 0.000 0.451 393 Q N 0.504 120.304 119.800 -0.001 0.000 2.436 393 Q HA -0.028 4.312 4.340 -0.000 0.000 0.209 393 Q C -0.123 175.881 176.000 0.006 0.000 0.965 393 Q CA 0.283 56.082 55.803 -0.008 0.000 0.910 393 Q CB 0.195 28.913 28.738 -0.034 0.000 0.980 393 Q HN 0.217 nan 8.270 nan 0.000 0.491 394 K N -0.244 120.169 120.400 0.022 0.000 3.353 394 K HA -0.148 4.172 4.320 -0.000 0.000 0.272 394 K C -0.586 176.021 176.600 0.012 0.000 1.071 394 K CA 0.429 56.738 56.287 0.036 0.000 0.789 394 K CB -1.736 30.785 32.500 0.036 0.000 1.325 394 K HN 0.255 nan 8.250 nan 0.000 0.464 395 A N 1.464 124.277 122.820 -0.011 0.000 2.488 395 A HA 0.087 4.407 4.320 -0.000 0.000 0.249 395 A C 1.211 178.789 177.584 -0.009 0.000 1.083 395 A CA 0.031 52.062 52.037 -0.011 0.000 0.768 395 A CB 0.373 19.352 19.000 -0.036 0.000 1.017 395 A HN 0.289 nan 8.150 nan 0.000 0.496 396 K N 0.516 120.919 120.400 0.004 0.000 2.487 396 K HA 0.281 4.601 4.320 -0.000 0.000 0.192 396 K C 0.252 176.832 176.600 -0.033 0.000 1.027 396 K CA 1.064 57.343 56.287 -0.014 0.000 1.054 396 K CB -0.206 32.285 32.500 -0.014 0.000 0.824 396 K HN 0.937 nan 8.250 nan 0.000 0.510 397 A N 0.734 123.544 122.820 -0.016 0.000 2.586 397 A HA 0.421 4.741 4.320 -0.000 0.000 0.298 397 A C -1.725 175.869 177.584 0.017 0.000 1.013 397 A CA -0.830 51.190 52.037 -0.028 0.000 0.707 397 A CB 0.694 19.649 19.000 -0.075 0.000 1.276 397 A HN 0.176 nan 8.150 nan 0.000 0.414 398 I N 2.965 123.537 120.570 0.003 0.000 2.420 398 I HA 0.543 4.713 4.170 -0.000 0.000 0.282 398 I C -1.082 175.055 176.117 0.035 0.000 1.019 398 I CA -0.954 60.358 61.300 0.020 0.000 1.130 398 I CB 0.393 38.380 38.000 -0.022 0.000 1.262 398 I HN 0.506 nan 8.210 nan 0.000 0.454 399 I N 7.929 128.539 120.570 0.067 0.000 2.441 399 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 399 I C -0.074 176.070 176.117 0.044 0.000 1.049 399 I CA -0.404 60.922 61.300 0.043 0.000 1.381 399 I CB 1.097 39.125 38.000 0.047 0.000 1.409 399 I HN 0.419 nan 8.210 nan 0.000 0.523 400 V N 8.321 128.261 119.914 0.044 0.000 2.655 400 V HA 0.487 4.607 4.120 -0.000 0.000 0.301 400 V C -0.844 175.288 176.094 0.064 0.000 1.082 400 V CA -0.663 61.668 62.300 0.052 0.000 0.899 400 V CB 1.962 33.820 31.823 0.059 0.000 1.014 400 V HN 0.562 nan 8.190 nan 0.000 0.429 401 L N 4.960 126.223 121.223 0.065 0.000 2.325 401 L HA 1.016 5.356 4.340 -0.000 0.000 0.279 401 L C 0.118 177.054 176.870 0.108 0.000 1.054 401 L CA -0.087 54.802 54.840 0.082 0.000 0.804 401 L CB 1.519 43.621 42.059 0.072 0.000 1.200 401 L HN 0.796 nan 8.230 nan 0.000 0.436 402 S N -0.088 115.684 115.700 0.120 0.000 2.567 402 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 402 S C 0.153 174.836 174.600 0.139 0.000 1.152 402 S CA 0.119 58.404 58.200 0.143 0.000 0.835 402 S CB 1.738 65.027 63.200 0.149 0.000 1.115 402 S HN 0.977 nan 8.310 nan 0.000 0.459 403 T N -1.112 113.534 114.554 0.154 0.000 2.959 403 T HA 0.240 4.590 4.350 -0.000 0.000 0.254 403 T C 1.364 176.168 174.700 0.173 0.000 1.003 403 T CA 1.037 63.219 62.100 0.137 0.000 0.950 403 T CB 0.004 68.941 68.868 0.115 0.000 1.090 403 T HN 0.921 nan 8.240 nan 0.000 0.503 404 S N -0.399 115.428 115.700 0.212 0.000 2.539 404 S HA 0.476 4.945 4.470 -0.000 0.000 0.221 404 S C 1.937 176.726 174.600 0.314 0.000 0.987 404 S CA 0.916 59.265 58.200 0.248 0.000 0.929 404 S CB -0.465 62.854 63.200 0.198 0.000 0.832 404 S HN 1.257 nan 8.310 nan 0.000 0.492 405 G N 0.807 109.787 108.800 0.301 0.000 2.267 405 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.257 405 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.257 405 G C 1.070 176.092 174.900 0.203 0.000 0.998 405 G CA 0.919 46.242 45.100 0.371 0.000 0.620 405 G HN 0.533 nan 8.290 nan 0.000 0.529 406 T N 1.141 115.775 114.554 0.133 0.000 2.536 406 T HA -0.220 4.130 4.350 -0.000 0.000 0.263 406 T C 2.456 177.164 174.700 0.012 0.000 1.115 406 T CA 2.932 65.053 62.100 0.035 0.000 1.180 406 T CB -0.918 67.973 68.868 0.038 0.000 0.864 406 T HN 0.551 nan 8.240 nan 0.000 0.419 407 T N 2.717 117.312 114.554 0.069 0.000 2.597 407 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 407 T C -0.526 174.199 174.700 0.043 0.000 1.053 407 T CA 1.964 64.103 62.100 0.066 0.000 1.165 407 T CB -1.390 67.537 68.868 0.098 0.000 0.863 407 T HN 0.439 nan 8.240 nan 0.000 0.427 408 P HA -0.098 nan 4.420 nan 0.000 0.221 408 P C 1.394 178.679 177.300 -0.024 0.000 1.145 408 P CA 1.180 64.320 63.100 0.067 0.000 0.795 408 P CB -0.029 31.753 31.700 0.138 0.000 0.775 409 R N -0.391 120.003 120.500 -0.176 0.000 2.060 409 R HA -0.044 4.295 4.340 -0.000 0.000 0.225 409 R C 2.301 178.480 176.300 -0.200 0.000 1.155 409 R CA 1.110 56.937 56.100 -0.456 0.000 0.930 409 R CB -1.027 28.914 30.300 -0.598 0.000 0.829 409 R HN 0.055 nan 8.270 nan 0.000 0.433 410 L N 0.717 121.879 121.223 -0.103 0.000 2.270 410 L HA -0.190 4.150 4.340 -0.000 0.000 0.217 410 L C 2.209 179.144 176.870 0.110 0.000 1.107 410 L CA 1.237 56.081 54.840 0.006 0.000 0.772 410 L CB -0.524 41.575 42.059 0.066 0.000 0.902 410 L HN 0.088 nan 8.230 nan 0.000 0.439 411 V N -2.398 117.560 119.914 0.074 0.000 2.488 411 V HA -0.178 3.941 4.120 -0.000 0.000 0.246 411 V C 2.523 178.683 176.094 0.109 0.000 1.046 411 V CA 1.561 63.929 62.300 0.113 0.000 1.053 411 V CB -0.210 31.654 31.823 0.069 0.000 0.679 411 V HN 0.471 nan 8.190 nan 0.000 0.458 412 S N -0.632 115.099 115.700 0.052 0.000 2.402 412 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 412 S C 2.107 176.737 174.600 0.050 0.000 1.021 412 S CA 1.657 59.896 58.200 0.065 0.000 0.974 412 S CB -0.228 63.006 63.200 0.057 0.000 0.800 412 S HN 0.552 nan 8.310 nan 0.000 0.484 413 K N 0.090 120.469 120.400 -0.035 0.000 1.977 413 K HA -0.165 4.154 4.320 -0.000 0.000 0.218 413 K C 0.949 177.480 176.600 -0.114 0.000 1.051 413 K CA 1.810 58.003 56.287 -0.156 0.000 0.953 413 K CB -0.551 31.725 32.500 -0.374 0.000 0.727 413 K HN 0.469 nan 8.250 nan 0.000 0.445 414 Y N 1.810 122.196 120.300 0.143 0.000 2.572 414 Y HA 0.045 4.595 4.550 -0.000 0.000 0.340 414 Y C 0.071 176.141 175.900 0.283 0.000 1.224 414 Y CA 0.078 58.346 58.100 0.279 0.000 1.260 414 Y CB -0.889 37.799 38.460 0.379 0.000 1.078 414 Y HN 0.105 nan 8.280 nan 0.000 0.491 415 R N 1.758 122.424 120.500 0.277 0.000 4.211 415 R HA -0.194 4.145 4.340 -0.000 0.000 0.105 415 R C -2.649 173.818 176.300 0.279 0.000 0.348 415 R CA -0.265 55.995 56.100 0.267 0.000 0.774 415 R CB -0.279 30.207 30.300 0.311 0.000 1.120 415 R HN 0.166 nan 8.270 nan 0.000 0.212 416 P HA 0.110 nan 4.420 nan 0.000 0.287 416 P C -0.797 176.332 177.300 -0.286 0.000 1.270 416 P CA -0.756 62.265 63.100 -0.131 0.000 0.844 416 P CB 0.793 32.353 31.700 -0.232 0.000 1.068 417 N N 0.216 118.675 118.700 -0.403 0.000 2.471 417 N HA 0.038 4.778 4.740 -0.000 0.000 0.205 417 N C -0.038 175.285 175.510 -0.313 0.000 1.251 417 N CA -0.335 52.215 53.050 -0.833 0.000 0.843 417 N CB -1.165 36.997 38.487 -0.543 0.000 1.044 417 N HN 0.467 nan 8.380 nan 0.000 0.461 418 C N -3.357 115.830 119.300 -0.188 0.000 3.080 418 C HA 0.770 5.230 4.460 -0.000 0.000 0.307 418 C C -2.964 172.015 174.990 -0.018 0.000 1.311 418 C CA -2.301 56.667 59.018 -0.084 0.000 1.533 418 C CB 1.593 29.286 27.740 -0.078 0.000 1.970 418 C HN 0.075 nan 8.230 nan 0.000 0.467 419 P HA 0.422 nan 4.420 nan 0.000 0.271 419 P C -0.831 176.518 177.300 0.082 0.000 1.218 419 P CA -0.008 63.135 63.100 0.073 0.000 0.780 419 P CB 0.251 31.825 31.700 -0.210 0.000 0.901 420 I N 3.102 123.805 120.570 0.221 0.000 2.479 420 I HA 0.203 4.373 4.170 -0.000 0.000 0.279 420 I C -0.029 176.209 176.117 0.201 0.000 1.102 420 I CA -0.212 61.187 61.300 0.164 0.000 1.196 420 I CB -0.278 37.815 38.000 0.155 0.000 1.427 420 I HN 0.179 nan 8.210 nan 0.000 0.503 421 I N 5.639 126.278 120.570 0.116 0.000 2.578 421 I HA -0.001 4.169 4.170 -0.000 0.000 0.286 421 I C 0.022 176.203 176.117 0.107 0.000 1.126 421 I CA 0.165 61.538 61.300 0.122 0.000 1.380 421 I CB 0.203 38.203 38.000 0.000 0.000 1.408 421 I HN 0.360 nan 8.210 nan 0.000 0.532 422 L N 8.621 129.922 121.223 0.130 0.000 2.265 422 L HA 0.563 4.902 4.340 -0.000 0.000 0.289 422 L C -0.536 176.400 176.870 0.111 0.000 1.033 422 L CA -0.153 54.746 54.840 0.099 0.000 0.814 422 L CB 1.066 43.177 42.059 0.087 0.000 1.203 422 L HN 0.251 nan 8.230 nan 0.000 0.423 423 V N 4.717 124.687 119.914 0.094 0.000 2.509 423 V HA 0.689 4.809 4.120 -0.000 0.000 0.284 423 V C 0.413 176.583 176.094 0.126 0.000 1.047 423 V CA -0.051 62.323 62.300 0.123 0.000 0.952 423 V CB 1.342 33.197 31.823 0.054 0.000 0.988 423 V HN 0.955 nan 8.190 nan 0.000 0.469 424 T N 3.914 118.573 114.554 0.174 0.000 2.802 424 T HA 0.408 4.757 4.350 -0.000 0.000 0.311 424 T C 0.457 175.270 174.700 0.189 0.000 1.405 424 T CA -0.600 61.587 62.100 0.145 0.000 1.016 424 T CB 1.777 70.693 68.868 0.080 0.000 1.352 424 T HN 0.620 nan 8.240 nan 0.000 0.498 425 R N 0.221 120.810 120.500 0.149 0.000 2.123 425 R HA 0.239 4.579 4.340 -0.000 0.000 0.209 425 R C 0.790 177.131 176.300 0.067 0.000 1.078 425 R CA 0.149 56.328 56.100 0.132 0.000 1.028 425 R CB -0.385 29.981 30.300 0.109 0.000 0.939 425 R HN 0.538 nan 8.270 nan 0.000 0.463 426 C N 3.402 122.728 119.300 0.043 0.000 2.611 426 C HA 0.039 4.499 4.460 -0.000 0.000 0.416 426 C C -0.801 174.167 174.990 -0.037 0.000 1.366 426 C CA -0.980 58.041 59.018 0.004 0.000 1.761 426 C CB 1.147 28.887 27.740 0.000 0.000 2.619 426 C HN 0.349 nan 8.230 nan 0.000 0.606 427 P HA 0.016 nan 4.420 nan 0.000 0.228 427 P C 1.285 178.509 177.300 -0.126 0.000 1.166 427 P CA 0.949 64.016 63.100 -0.056 0.000 0.812 427 P CB 0.078 31.774 31.700 -0.007 0.000 0.857 428 R N 0.376 120.801 120.500 -0.125 0.000 2.062 428 R HA 0.134 4.474 4.340 -0.000 0.000 0.226 428 R C 2.391 178.216 176.300 -0.792 0.000 1.125 428 R CA 1.381 57.377 56.100 -0.173 0.000 0.966 428 R CB -1.612 28.715 30.300 0.047 0.000 0.861 428 R HN 0.103 nan 8.270 nan 0.000 0.433 429 A N 2.063 124.378 122.820 -0.841 0.000 1.873 429 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 429 A C 2.421 179.391 177.584 -1.023 0.000 1.193 429 A CA 2.220 53.443 52.037 -1.356 0.000 0.629 429 A CB -0.814 17.991 19.000 -0.325 0.000 0.826 429 A HN 0.382 nan 8.150 nan 0.000 0.447 430 A N -1.340 121.162 122.820 -0.529 0.000 2.178 430 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 430 A C 2.155 179.403 177.584 -0.560 0.000 1.157 430 A CA 1.735 53.523 52.037 -0.414 0.000 0.689 430 A CB -0.372 18.491 19.000 -0.228 0.000 0.787 430 A HN 0.561 nan 8.150 nan 0.000 0.465 431 R N -1.087 119.043 120.500 -0.617 0.000 2.055 431 R HA 0.063 4.403 4.340 -0.000 0.000 0.221 431 R C 1.758 177.799 176.300 -0.430 0.000 1.154 431 R CA 1.501 57.263 56.100 -0.564 0.000 0.975 431 R CB -0.378 29.424 30.300 -0.830 0.000 0.869 431 R HN 0.667 nan 8.270 nan 0.000 0.437 432 F N -0.398 119.396 119.950 -0.260 0.000 2.699 432 F HA 0.213 4.740 4.527 -0.001 0.000 0.298 432 F C 1.594 177.171 175.800 -0.372 0.000 1.154 432 F CA 0.065 57.944 58.000 -0.201 0.000 1.457 432 F CB -0.909 38.043 39.000 -0.080 0.000 1.106 432 F HN -0.181 nan 8.300 nan 0.000 0.585 433 S N -0.013 115.587 115.700 -0.165 0.000 2.442 433 S HA -0.197 4.273 4.470 -0.000 0.000 0.236 433 S C 1.578 175.956 174.600 -0.370 0.000 1.007 433 S CA 1.242 59.311 58.200 -0.220 0.000 0.965 433 S CB -0.817 62.263 63.200 -0.200 0.000 0.773 433 S HN 0.667 nan 8.310 nan 0.000 0.504 434 H N 0.347 119.284 119.070 -0.222 0.000 2.518 434 H HA 0.111 4.668 4.556 0.000 0.000 0.289 434 H C 1.720 176.922 175.328 -0.210 0.000 1.051 434 H CA 0.616 56.544 56.048 -0.199 0.000 1.280 434 H CB -0.050 29.617 29.762 -0.159 0.000 1.380 434 H HN 0.251 nan 8.280 nan 0.000 0.566 435 L N 0.777 121.854 121.223 -0.243 0.000 2.549 435 L HA -0.132 4.208 4.340 -0.000 0.000 0.230 435 L C -0.393 176.349 176.870 -0.214 0.000 1.162 435 L CA 0.460 55.140 54.840 -0.266 0.000 0.834 435 L CB -0.005 41.836 42.059 -0.363 0.000 0.947 435 L HN 0.303 nan 8.230 nan 0.000 0.452 436 Y N -0.917 119.427 120.300 0.073 0.000 2.364 436 Y HA 0.386 4.936 4.550 0.000 0.000 0.340 436 Y C 0.415 176.334 175.900 0.031 0.000 0.975 436 Y CA -1.799 56.331 58.100 0.049 0.000 1.089 436 Y CB 0.569 39.062 38.460 0.055 0.000 1.192 436 Y HN -0.118 nan 8.280 nan 0.000 0.454 437 R N 1.025 121.636 120.500 0.186 0.000 2.537 437 R HA 0.377 4.717 4.340 -0.000 0.000 0.280 437 R C 1.007 177.385 176.300 0.130 0.000 1.058 437 R CA 1.335 57.505 56.100 0.117 0.000 1.057 437 R CB -0.042 30.328 30.300 0.118 0.000 0.973 437 R HN 1.071 nan 8.270 nan 0.000 0.438 438 G N 2.360 111.218 108.800 0.096 0.000 2.241 438 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 438 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 438 G C -0.050 174.982 174.900 0.219 0.000 0.998 438 G CA 0.062 45.273 45.100 0.185 0.000 0.621 438 G HN 0.546 nan 8.290 nan 0.000 0.519 439 V N 1.062 121.029 119.914 0.088 0.000 2.614 439 V HA 0.591 4.710 4.120 -0.000 0.000 0.291 439 V C -0.038 175.981 176.094 -0.125 0.000 1.049 439 V CA 0.305 62.661 62.300 0.094 0.000 1.038 439 V CB 1.017 32.906 31.823 0.110 0.000 0.980 439 V HN 0.239 nan 8.190 nan 0.000 0.481 440 F N 5.527 125.459 119.950 -0.030 0.000 2.691 440 F HA 0.427 4.954 4.527 -0.001 0.000 0.371 440 F C -2.268 173.325 175.800 -0.346 0.000 1.159 440 F CA -2.328 55.581 58.000 -0.152 0.000 1.174 440 F CB 1.374 40.316 39.000 -0.097 0.000 1.419 440 F HN 0.360 nan 8.300 nan 0.000 0.514 441 P HA 0.185 nan 4.420 nan 0.000 0.269 441 P C -0.934 176.033 177.300 -0.555 0.000 1.209 441 P CA 0.065 62.963 63.100 -0.337 0.000 0.776 441 P CB 0.575 32.013 31.700 -0.437 0.000 0.876 442 F N 0.284 120.221 119.950 -0.022 0.000 2.787 442 F HA 0.165 4.692 4.527 -0.000 0.000 0.340 442 F C -0.537 175.356 175.800 0.156 0.000 1.232 442 F CA -0.746 57.267 58.000 0.022 0.000 1.051 442 F CB 1.073 39.995 39.000 -0.131 0.000 1.330 442 F HN -0.067 nan 8.300 nan 0.000 0.522 443 V N 3.708 123.840 119.914 0.363 0.000 2.649 443 V HA 0.220 4.340 4.120 -0.000 0.000 0.292 443 V C -0.398 175.969 176.094 0.455 0.000 1.055 443 V CA -0.410 62.076 62.300 0.310 0.000 1.023 443 V CB 1.077 33.001 31.823 0.168 0.000 0.992 443 V HN 0.501 nan 8.190 nan 0.000 0.480 444 F N 3.138 123.164 119.950 0.128 0.000 2.411 444 F HA 0.506 5.032 4.527 -0.001 0.000 0.352 444 F C 0.837 176.581 175.800 -0.094 0.000 1.123 444 F CA -1.211 56.737 58.000 -0.087 0.000 1.044 444 F CB 1.775 40.722 39.000 -0.088 0.000 1.135 444 F HN 0.664 nan 8.300 nan 0.000 0.461 445 E N 2.342 122.307 120.200 -0.392 0.000 2.201 445 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 445 E C 0.104 176.385 176.600 -0.532 0.000 0.957 445 E CA 0.126 56.324 56.400 -0.337 0.000 0.858 445 E CB -0.092 29.475 29.700 -0.222 0.000 0.816 445 E HN 0.370 nan 8.360 nan 0.000 0.475 446 K N 2.667 122.491 120.400 -0.961 0.000 2.365 446 K HA -0.092 4.228 4.320 -0.000 0.000 0.268 446 K C -0.192 176.061 176.600 -0.578 0.000 1.173 446 K CA 0.329 56.106 56.287 -0.850 0.000 1.204 446 K CB 0.066 31.836 32.500 -1.217 0.000 0.832 446 K HN 0.190 nan 8.250 nan 0.000 0.481 447 E N 4.249 124.271 120.200 -0.297 0.000 2.438 447 E HA -0.020 4.329 4.350 -0.000 0.000 0.261 447 E C -2.003 174.537 176.600 -0.100 0.000 1.103 447 E CA -1.218 55.087 56.400 -0.159 0.000 0.959 447 E CB 0.211 29.845 29.700 -0.110 0.000 0.958 447 E HN 0.452 nan 8.360 nan 0.000 0.447 448 P HA -0.098 nan 4.420 nan 0.000 0.264 448 P C 0.312 177.619 177.300 0.011 0.000 1.179 448 P CA 0.198 63.311 63.100 0.021 0.000 0.763 448 P CB 0.544 32.246 31.700 0.004 0.000 0.806 449 V N 2.386 122.328 119.914 0.045 0.000 2.403 449 V HA -0.039 4.081 4.120 -0.000 0.000 0.145 449 V C 2.209 178.321 176.094 0.030 0.000 0.956 449 V CA 1.107 63.426 62.300 0.033 0.000 1.390 449 V CB -1.162 30.692 31.823 0.053 0.000 0.853 449 V HN 0.590 nan 8.190 nan 0.000 0.427 450 S N -0.844 114.882 115.700 0.043 0.000 2.591 450 S HA 0.127 4.597 4.470 -0.000 0.000 0.235 450 S C 0.196 174.836 174.600 0.066 0.000 1.074 450 S CA -0.047 58.178 58.200 0.042 0.000 0.925 450 S CB 0.057 63.278 63.200 0.035 0.000 0.818 450 S HN 0.842 nan 8.310 nan 0.000 0.535 451 D N -0.713 119.742 120.400 0.092 0.000 2.340 451 D HA 0.128 4.768 4.640 -0.000 0.000 0.240 451 D C -0.630 175.806 176.300 0.226 0.000 1.001 451 D CA -0.651 53.436 54.000 0.144 0.000 0.888 451 D CB 0.763 41.635 40.800 0.121 0.000 1.310 451 D HN 0.203 nan 8.370 nan 0.000 0.474 452 W N 2.008 123.345 121.300 0.062 0.000 3.316 452 W HA 0.001 4.660 4.660 -0.001 0.000 0.258 452 W C 1.045 177.589 176.519 0.042 0.000 1.330 452 W CA 0.344 57.735 57.345 0.076 0.000 1.595 452 W CB -0.638 28.902 29.460 0.134 0.000 1.088 452 W HN 0.565 nan 8.180 nan 0.000 0.734 453 T N -5.832 108.821 114.554 0.165 0.000 2.966 453 T HA 0.087 4.437 4.350 -0.000 0.000 0.254 453 T C 1.097 175.799 174.700 0.003 0.000 0.961 453 T CA 0.462 62.552 62.100 -0.017 0.000 0.915 453 T CB 0.164 68.993 68.868 -0.064 0.000 1.186 453 T HN -0.190 nan 8.240 nan 0.000 0.505 454 D N 0.993 121.429 120.400 0.059 0.000 2.431 454 D HA 0.152 4.792 4.640 -0.000 0.000 0.227 454 D C 1.489 177.833 176.300 0.073 0.000 1.030 454 D CA 0.508 54.537 54.000 0.048 0.000 0.897 454 D CB 0.315 41.144 40.800 0.048 0.000 1.058 454 D HN 0.360 nan 8.370 nan 0.000 0.500 455 D N 0.502 120.971 120.400 0.115 0.000 2.077 455 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 455 D C 2.245 178.620 176.300 0.125 0.000 0.986 455 D CA 2.042 56.128 54.000 0.143 0.000 0.829 455 D CB -0.019 40.885 40.800 0.173 0.000 0.983 455 D HN 0.063 nan 8.370 nan 0.000 0.453 456 V N -0.645 119.358 119.914 0.147 0.000 2.380 456 V HA -0.201 3.919 4.120 -0.000 0.000 0.251 456 V C 2.177 178.284 176.094 0.022 0.000 1.063 456 V CA 2.097 64.456 62.300 0.098 0.000 1.055 456 V CB -0.667 31.209 31.823 0.087 0.000 0.657 456 V HN 0.152 nan 8.190 nan 0.000 0.455 457 E N 1.123 121.332 120.200 0.016 0.000 2.031 457 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 457 E C 2.369 178.970 176.600 0.002 0.000 0.994 457 E CA 1.885 58.285 56.400 0.000 0.000 0.800 457 E CB -0.586 29.112 29.700 -0.003 0.000 0.752 457 E HN 0.711 nan 8.360 nan 0.000 0.447 458 A N 0.915 123.748 122.820 0.022 0.000 2.024 458 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 458 A C 2.231 179.773 177.584 -0.071 0.000 1.164 458 A CA 1.729 53.786 52.037 0.033 0.000 0.643 458 A CB -0.420 18.644 19.000 0.107 0.000 0.806 458 A HN 0.122 nan 8.150 nan 0.000 0.451 459 R N -0.872 119.532 120.500 -0.159 0.000 2.062 459 R HA 0.083 4.422 4.340 -0.000 0.000 0.229 459 R C 1.931 178.134 176.300 -0.162 0.000 1.128 459 R CA 1.305 57.173 56.100 -0.387 0.000 0.960 459 R CB -0.363 29.786 30.300 -0.251 0.000 0.855 459 R HN 0.530 nan 8.270 nan 0.000 0.432 460 I N 0.955 121.482 120.570 -0.072 0.000 2.163 460 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 460 I C 2.150 178.236 176.117 -0.051 0.000 1.085 460 I CA 1.305 62.585 61.300 -0.033 0.000 1.347 460 I CB -0.290 37.719 38.000 0.014 0.000 1.044 460 I HN 0.276 nan 8.210 nan 0.000 0.408 461 N N 0.055 118.736 118.700 -0.032 0.000 2.244 461 N HA -0.203 4.537 4.740 -0.000 0.000 0.183 461 N C 1.922 177.402 175.510 -0.051 0.000 1.016 461 N CA 1.067 54.091 53.050 -0.044 0.000 0.866 461 N CB -0.061 38.424 38.487 -0.003 0.000 0.980 461 N HN 0.230 nan 8.380 nan 0.000 0.430 462 F N 1.809 121.631 119.950 -0.213 0.000 2.069 462 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 462 F C 2.316 177.951 175.800 -0.276 0.000 1.113 462 F CA 1.781 59.636 58.000 -0.241 0.000 1.214 462 F CB -1.044 37.705 39.000 -0.420 0.000 0.978 462 F HN -0.056 nan 8.300 nan 0.000 0.474 463 G N 1.176 109.723 108.800 -0.422 0.000 2.505 463 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.220 463 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.220 463 G C 1.889 176.493 174.900 -0.493 0.000 1.145 463 G CA 1.483 46.275 45.100 -0.514 0.000 0.761 463 G HN 0.514 nan 8.290 nan 0.000 0.571 464 I N 0.114 120.455 120.570 -0.381 0.000 2.208 464 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 464 I C 2.778 178.679 176.117 -0.360 0.000 1.097 464 I CA 1.273 62.332 61.300 -0.401 0.000 1.363 464 I CB -0.337 37.428 38.000 -0.392 0.000 1.051 464 I HN 0.156 nan 8.210 nan 0.000 0.413 465 E N 1.415 121.418 120.200 -0.328 0.000 2.007 465 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 465 E C 2.198 178.571 176.600 -0.378 0.000 0.999 465 E CA 1.321 57.558 56.400 -0.271 0.000 0.811 465 E CB -0.078 29.525 29.700 -0.161 0.000 0.762 465 E HN 0.323 nan 8.360 nan 0.000 0.450 466 K N 0.433 120.435 120.400 -0.664 0.000 2.089 466 K HA -0.165 4.154 4.320 -0.000 0.000 0.210 466 K C 2.072 178.267 176.600 -0.676 0.000 1.048 466 K CA 1.212 56.955 56.287 -0.908 0.000 0.926 466 K CB -0.710 30.667 32.500 -1.872 0.000 0.714 466 K HN 0.146 nan 8.250 nan 0.000 0.448 467 A N 1.897 124.377 122.820 -0.567 0.000 1.877 467 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 467 A C 2.140 179.611 177.584 -0.187 0.000 1.186 467 A CA 1.818 53.642 52.037 -0.355 0.000 0.620 467 A CB -0.405 18.401 19.000 -0.324 0.000 0.822 467 A HN 0.310 nan 8.150 nan 0.000 0.443 468 K N -0.382 119.901 120.400 -0.196 0.000 2.152 468 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 468 K C 1.950 178.528 176.600 -0.038 0.000 1.048 468 K CA 1.494 57.713 56.287 -0.112 0.000 0.933 468 K CB -0.155 32.271 32.500 -0.123 0.000 0.721 468 K HN 0.620 nan 8.250 nan 0.000 0.447 469 E N -0.081 120.104 120.200 -0.025 0.000 2.072 469 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 469 E C 1.520 178.256 176.600 0.227 0.000 0.985 469 E CA 0.903 57.358 56.400 0.090 0.000 0.801 469 E CB -0.038 29.727 29.700 0.109 0.000 0.750 469 E HN 0.209 nan 8.360 nan 0.000 0.452 470 F N -0.017 119.893 119.950 -0.067 0.000 2.771 470 F HA 0.097 4.624 4.527 0.000 0.000 0.299 470 F C 1.828 177.597 175.800 -0.052 0.000 1.177 470 F CA 0.938 58.921 58.000 -0.027 0.000 1.450 470 F CB -0.129 38.856 39.000 -0.024 0.000 1.114 470 F HN 0.124 nan 8.300 nan 0.000 0.587 471 G N 0.314 109.172 108.800 0.097 0.000 2.212 471 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.266 471 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.266 471 G C 1.454 176.356 174.900 0.004 0.000 0.978 471 G CA 0.573 45.690 45.100 0.027 0.000 0.632 471 G HN 0.426 nan 8.290 nan 0.000 0.537 472 I N -0.218 120.357 120.570 0.009 0.000 2.315 472 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 472 I C 1.246 177.317 176.117 -0.077 0.000 1.125 472 I CA 1.201 62.466 61.300 -0.059 0.000 1.392 472 I CB -0.090 37.828 38.000 -0.137 0.000 1.065 472 I HN 0.176 nan 8.210 nan 0.000 0.424 473 L N 0.622 121.794 121.223 -0.085 0.000 2.343 473 L HA 0.293 4.633 4.340 -0.000 0.000 0.278 473 L C 0.037 176.865 176.870 -0.070 0.000 0.996 473 L CA -0.569 54.215 54.840 -0.094 0.000 0.831 473 L CB 1.803 43.766 42.059 -0.159 0.000 1.232 473 L HN -0.096 nan 8.230 nan 0.000 0.413 474 K N 1.746 122.118 120.400 -0.046 0.000 2.332 474 K HA 0.194 4.513 4.320 -0.000 0.000 0.246 474 K C 0.751 177.329 176.600 -0.037 0.000 1.066 474 K CA -0.241 56.027 56.287 -0.033 0.000 0.898 474 K CB 0.599 33.088 32.500 -0.018 0.000 1.192 474 K HN 0.313 nan 8.250 nan 0.000 0.509 475 K N 0.235 120.619 120.400 -0.026 0.000 2.008 475 K HA -0.078 4.242 4.320 -0.000 0.000 0.226 475 K C 0.972 177.561 176.600 -0.018 0.000 0.994 475 K CA 1.478 57.751 56.287 -0.024 0.000 1.069 475 K CB -0.746 31.745 32.500 -0.014 0.000 0.760 475 K HN 0.646 nan 8.250 nan 0.000 0.465 476 G N 1.625 110.421 108.800 -0.006 0.000 2.865 476 G HA2 0.071 4.030 3.960 -0.000 0.000 0.292 476 G HA3 0.071 4.030 3.960 -0.000 0.000 0.292 476 G C -0.877 174.031 174.900 0.013 0.000 0.800 476 G CA -0.256 44.848 45.100 0.006 0.000 1.838 476 G HN 0.162 nan 8.290 nan 0.000 0.535 477 D N 0.239 120.652 120.400 0.021 0.000 2.541 477 D HA 0.656 5.296 4.640 -0.000 0.000 0.276 477 D C 0.349 176.696 176.300 0.080 0.000 1.190 477 D CA -0.055 53.965 54.000 0.033 0.000 1.095 477 D CB 1.176 41.984 40.800 0.013 0.000 1.173 477 D HN 0.160 nan 8.370 nan 0.000 0.604 478 T N -0.905 113.708 114.554 0.100 0.000 2.909 478 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 478 T C -1.412 173.411 174.700 0.204 0.000 1.073 478 T CA -0.548 61.623 62.100 0.118 0.000 0.999 478 T CB 1.125 70.009 68.868 0.027 0.000 1.098 478 T HN 0.349 nan 8.240 nan 0.000 0.477 479 Y N -0.728 119.537 120.300 -0.059 0.000 2.656 479 Y HA 0.789 5.339 4.550 -0.000 0.000 0.334 479 Y C -1.927 173.931 175.900 -0.070 0.000 1.179 479 Y CA -1.405 56.654 58.100 -0.069 0.000 1.050 479 Y CB 0.391 38.807 38.460 -0.073 0.000 1.308 479 Y HN 0.389 nan 8.280 nan 0.000 0.456 480 V N 1.729 121.606 119.914 -0.062 0.000 2.604 480 V HA 0.726 4.846 4.120 -0.000 0.000 0.305 480 V C -0.555 175.513 176.094 -0.045 0.000 1.043 480 V CA -0.747 61.464 62.300 -0.148 0.000 0.888 480 V CB 1.602 33.357 31.823 -0.114 0.000 0.995 480 V HN 0.861 nan 8.190 nan 0.000 0.429 481 S N 4.589 120.234 115.700 -0.091 0.000 2.501 481 S HA 0.767 5.237 4.470 -0.000 0.000 0.301 481 S C -0.544 174.036 174.600 -0.034 0.000 1.096 481 S CA -0.527 57.664 58.200 -0.014 0.000 1.063 481 S CB 1.543 64.736 63.200 -0.011 0.000 1.042 481 S HN 0.556 nan 8.310 nan 0.000 0.494 482 I N 3.060 123.626 120.570 -0.006 0.000 2.410 482 I HA 0.428 4.598 4.170 -0.000 0.000 0.286 482 I C -0.334 175.787 176.117 0.006 0.000 1.009 482 I CA -0.515 60.782 61.300 -0.005 0.000 1.111 482 I CB 1.474 39.481 38.000 0.011 0.000 1.262 482 I HN 0.698 nan 8.210 nan 0.000 0.443 483 Q N 4.652 124.446 119.800 -0.011 0.000 2.511 483 Q HA 0.807 5.146 4.340 -0.000 0.000 0.289 483 Q C -0.963 175.023 176.000 -0.024 0.000 1.021 483 Q CA -1.081 54.714 55.803 -0.014 0.000 0.785 483 Q CB 2.362 31.067 28.738 -0.056 0.000 1.472 483 Q HN 0.578 nan 8.270 nan 0.000 0.411 484 G N -0.201 108.580 108.800 -0.032 0.000 2.705 484 G HA2 0.732 4.691 3.960 -0.000 0.000 0.299 484 G HA3 0.732 4.691 3.960 -0.000 0.000 0.299 484 G C -1.314 173.542 174.900 -0.074 0.000 1.315 484 G CA -0.765 44.317 45.100 -0.029 0.000 1.045 484 G HN 0.592 nan 8.290 nan 0.000 0.517 485 F N -0.422 119.344 119.950 -0.308 0.000 2.881 485 F HA 0.211 4.738 4.527 -0.001 0.000 0.452 485 F C -0.133 175.548 175.800 -0.198 0.000 0.959 485 F CA -0.703 57.060 58.000 -0.395 0.000 1.102 485 F CB -0.230 38.559 39.000 -0.352 0.000 2.636 485 F HN 0.197 nan 8.300 nan 0.000 0.435 486 K N 1.677 121.961 120.400 -0.193 0.000 2.201 486 K HA 0.703 5.023 4.320 -0.000 0.000 0.278 486 K C 0.522 177.016 176.600 -0.177 0.000 1.027 486 K CA -0.128 56.078 56.287 -0.135 0.000 0.909 486 K CB 1.532 34.019 32.500 -0.020 0.000 1.062 486 K HN 0.310 nan 8.250 nan 0.000 0.465 487 A N 3.041 125.757 122.820 -0.173 0.000 2.453 487 A HA 0.039 4.358 4.320 -0.000 0.000 0.293 487 A C 1.367 178.908 177.584 -0.072 0.000 1.022 487 A CA 1.351 53.304 52.037 -0.139 0.000 1.078 487 A CB -1.613 17.339 19.000 -0.080 0.000 0.846 487 A HN 1.063 nan 8.150 nan 0.000 0.473 488 G N 2.334 111.096 108.800 -0.064 0.000 5.306 488 G HA2 -0.029 3.930 3.960 -0.000 0.000 0.318 488 G HA3 -0.029 3.930 3.960 -0.000 0.000 0.318 488 G C 1.275 176.217 174.900 0.069 0.000 1.413 488 G CA 0.966 46.075 45.100 0.014 0.000 0.981 488 G HN 2.342 nan 8.290 nan 0.000 0.788 489 A N 2.592 125.450 122.820 0.063 0.000 2.478 489 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 489 A C 1.498 179.164 177.584 0.137 0.000 1.480 489 A CA 1.455 53.560 52.037 0.114 0.000 1.308 489 A CB -1.225 17.848 19.000 0.121 0.000 0.899 489 A HN 2.135 nan 8.150 nan 0.000 0.600 490 G N -0.714 108.155 108.800 0.114 0.000 2.287 490 G HA2 0.231 4.191 3.960 -0.000 0.000 0.235 490 G HA3 0.231 4.191 3.960 -0.000 0.000 0.235 490 G C -0.164 174.762 174.900 0.043 0.000 1.258 490 G CA 0.253 45.388 45.100 0.059 0.000 0.884 490 G HN 0.757 nan 8.290 nan 0.000 0.518 491 H N 0.091 119.218 119.070 0.095 0.000 2.922 491 H HA 0.284 4.840 4.556 -0.001 0.000 0.219 491 H C -0.164 175.204 175.328 0.067 0.000 1.356 491 H CA 0.101 56.211 56.048 0.103 0.000 1.424 491 H CB 0.108 29.922 29.762 0.086 0.000 2.045 491 H HN 0.918 nan 8.280 nan 0.000 0.595 492 S N 1.986 117.774 115.700 0.147 0.000 3.177 492 S HA -0.236 4.234 4.470 -0.000 0.000 0.853 492 S C 0.608 175.248 174.600 0.067 0.000 1.035 492 S CA 0.768 59.025 58.200 0.095 0.000 1.238 492 S CB -0.670 62.597 63.200 0.111 0.000 0.919 492 S HN 1.075 nan 8.310 nan 0.000 0.291 493 N N -1.893 116.828 118.700 0.034 0.000 1.850 493 N HA 0.024 4.764 4.740 -0.000 0.000 0.225 493 N C -0.704 174.806 175.510 0.001 0.000 1.455 493 N CA 0.424 53.487 53.050 0.021 0.000 0.689 493 N CB 0.119 38.621 38.487 0.026 0.000 1.034 493 N HN 0.643 nan 8.380 nan 0.000 0.581 494 T N 1.611 116.158 114.554 -0.011 0.000 2.895 494 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 494 T C -0.638 174.034 174.700 -0.047 0.000 1.014 494 T CA -0.467 61.611 62.100 -0.037 0.000 1.037 494 T CB 2.384 71.215 68.868 -0.062 0.000 1.006 494 T HN 0.168 nan 8.240 nan 0.000 0.468 495 L N 2.125 123.312 121.223 -0.062 0.000 2.381 495 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 495 L C -0.941 175.870 176.870 -0.099 0.000 0.997 495 L CA -0.568 54.227 54.840 -0.075 0.000 0.818 495 L CB 2.315 44.330 42.059 -0.073 0.000 1.310 495 L HN 0.615 nan 8.230 nan 0.000 0.416 496 Q N 2.750 122.476 119.800 -0.123 0.000 2.337 496 Q HA 0.474 4.814 4.340 -0.000 0.000 0.260 496 Q C -1.782 174.071 176.000 -0.244 0.000 0.982 496 Q CA -0.484 55.219 55.803 -0.166 0.000 0.734 496 Q CB 1.846 30.487 28.738 -0.162 0.000 1.272 496 Q HN 0.451 nan 8.270 nan 0.000 0.461 497 V N 2.929 122.709 119.914 -0.224 0.000 2.372 497 V HA 0.488 4.608 4.120 -0.000 0.000 0.261 497 V C 0.003 175.899 176.094 -0.331 0.000 1.055 497 V CA -0.099 62.046 62.300 -0.258 0.000 0.930 497 V CB 0.752 32.476 31.823 -0.165 0.000 1.031 497 V HN 0.719 nan 8.190 nan 0.000 0.479 498 S N 2.795 118.144 115.700 -0.586 0.000 2.745 498 S HA 0.716 5.186 4.470 -0.000 0.000 0.306 498 S C -0.118 174.257 174.600 -0.375 0.000 1.137 498 S CA -0.478 57.383 58.200 -0.565 0.000 0.900 498 S CB 2.254 65.005 63.200 -0.749 0.000 1.176 498 S HN 0.719 nan 8.310 nan 0.000 0.520 499 T N 1.391 115.924 114.554 -0.035 0.000 2.888 499 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 499 T C -0.134 174.780 174.700 0.356 0.000 1.017 499 T CA -0.493 61.701 62.100 0.156 0.000 1.022 499 T CB 1.331 70.234 68.868 0.059 0.000 1.013 499 T HN 0.345 nan 8.240 nan 0.000 0.465 500 V N 0.000 120.054 119.914 0.233 0.000 2.409 500 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 500 V CA 0.000 62.329 62.300 0.048 0.000 1.235 500 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 500 V HN 0.000 nan 8.190 nan 0.000 0.556