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 1h65_1_A DATA FIRST_RESID 8 DATA SEQUENCE VREWSGINTF APATQTKLLE LLGNLKQEDV NSLTILVXGK GGVGKSSTVN DATA SEQUENCE SIIGERVVSI SPFQSEGPRP VXVSRSRAGF TLNIIDTPGL IEGGYINDXA DATA SEQUENCE LNIIKSFLLD KTIDVLLYVD RLDAYRVDNL DKLVAKAITD SFGKGIWNKA DATA SEQUENCE IVALTHAQFS PPDGLPYDEF FSKRSEALLQ VVRSGASLKK DAQASDIPVV DATA SEQUENCE LIENSGRCNK NDSDEKVLPN GIAWIPHLVQ TITEVALNKS ESIFVDKNLI DATA SEQUENCE DKLAAAD 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.094 176.094 -0.001 0.000 1.182 8 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 8 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 9 R N 1.839 122.337 120.500 -0.002 0.000 2.490 9 R HA 0.406 4.746 4.340 -0.001 0.000 0.280 9 R C 0.281 176.606 176.300 0.042 0.000 1.077 9 R CA -0.063 56.045 56.100 0.014 0.000 1.065 9 R CB 0.902 31.205 30.300 0.005 0.000 1.003 9 R HN 0.552 nan 8.270 nan 0.000 0.470 10 E N 3.106 123.343 120.200 0.062 0.000 2.413 10 E HA -0.144 4.205 4.350 -0.001 0.000 0.263 10 E C -0.855 175.854 176.600 0.182 0.000 1.015 10 E CA 0.023 56.488 56.400 0.108 0.000 0.916 10 E CB 0.398 30.143 29.700 0.076 0.000 0.947 10 E HN 0.512 nan 8.360 nan 0.000 0.440 11 W N 6.079 127.381 121.300 0.003 0.000 1.395 11 W HA 0.124 4.785 4.660 0.002 0.000 0.451 11 W C 0.642 177.133 176.519 -0.046 0.000 0.619 11 W CA -0.159 57.183 57.345 -0.004 0.000 2.212 11 W CB -1.076 28.406 29.460 0.035 0.000 1.537 11 W HN 0.661 nan 8.180 nan 0.000 0.275 12 S N -0.268 115.547 115.700 0.192 0.000 2.440 12 S HA -0.157 4.313 4.470 -0.001 0.000 0.238 12 S C 2.100 176.676 174.600 -0.040 0.000 1.010 12 S CA 1.277 59.500 58.200 0.038 0.000 0.972 12 S CB -0.614 62.601 63.200 0.025 0.000 0.774 12 S HN 0.409 nan 8.310 nan 0.000 0.501 13 G N 1.733 110.584 108.800 0.084 0.000 2.501 13 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.220 13 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.220 13 G C 1.247 175.789 174.900 -0.597 0.000 1.114 13 G CA 0.776 45.826 45.100 -0.082 0.000 0.757 13 G HN 0.620 nan 8.290 nan 0.000 0.559 14 I N 0.976 121.111 120.570 -0.725 0.000 2.493 14 I HA -0.128 4.042 4.170 -0.001 0.000 0.254 14 I C 1.753 177.457 176.117 -0.688 0.000 1.160 14 I CA 0.478 61.163 61.300 -1.025 0.000 1.445 14 I CB -0.167 37.341 38.000 -0.820 0.000 1.086 14 I HN 0.100 nan 8.210 nan 0.000 0.433 15 N N 0.617 119.061 118.700 -0.427 0.000 2.609 15 N HA -0.106 4.634 4.740 -0.001 0.000 0.190 15 N C 1.752 177.119 175.510 -0.238 0.000 1.157 15 N CA 1.588 54.486 53.050 -0.253 0.000 0.918 15 N CB -0.219 38.172 38.487 -0.159 0.000 0.978 15 N HN 0.496 nan 8.380 nan 0.000 0.448 16 T N -3.014 111.309 114.554 -0.385 0.000 3.044 16 T HA 0.168 4.518 4.350 -0.001 0.000 0.250 16 T C 0.658 175.315 174.700 -0.071 0.000 1.081 16 T CA -0.245 61.719 62.100 -0.228 0.000 1.040 16 T CB -0.235 68.504 68.868 -0.215 0.000 0.962 16 T HN -0.023 nan 8.240 nan 0.000 0.506 17 F N 1.978 121.873 119.950 -0.092 0.000 2.371 17 F HA 0.626 5.153 4.527 -0.000 0.000 0.329 17 F C 1.215 176.951 175.800 -0.106 0.000 1.107 17 F CA -1.598 56.331 58.000 -0.118 0.000 1.137 17 F CB 0.629 39.530 39.000 -0.164 0.000 1.214 17 F HN 0.099 nan 8.300 nan 0.000 0.536 18 A N 3.391 126.273 122.820 0.103 0.000 2.511 18 A HA 0.164 4.483 4.320 -0.001 0.000 0.242 18 A C -1.716 175.874 177.584 0.010 0.000 1.069 18 A CA -1.152 50.899 52.037 0.023 0.000 0.763 18 A CB -0.070 18.922 19.000 -0.013 0.000 1.001 18 A HN 0.568 nan 8.150 nan 0.000 0.498 19 P HA -0.306 nan 4.420 nan 0.000 0.217 19 P C 1.722 179.005 177.300 -0.028 0.000 1.158 19 P CA 2.795 65.882 63.100 -0.021 0.000 0.887 19 P CB 0.128 31.814 31.700 -0.023 0.000 0.792 20 A N -1.499 121.302 122.820 -0.031 0.000 1.940 20 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 20 A C 2.278 179.829 177.584 -0.054 0.000 1.176 20 A CA 2.528 54.541 52.037 -0.039 0.000 0.631 20 A CB -1.817 17.160 19.000 -0.038 0.000 0.814 20 A HN 0.179 nan 8.150 nan 0.000 0.446 21 T N -0.192 114.323 114.554 -0.064 0.000 2.777 21 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 21 T C 2.070 176.721 174.700 -0.081 0.000 1.040 21 T CA 1.587 63.624 62.100 -0.106 0.000 1.141 21 T CB -0.242 68.524 68.868 -0.170 0.000 0.868 21 T HN 0.624 nan 8.240 nan 0.000 0.444 22 Q N 0.418 120.202 119.800 -0.027 0.000 2.061 22 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 22 Q C 2.586 178.542 176.000 -0.073 0.000 0.984 22 Q CA 1.694 57.475 55.803 -0.037 0.000 0.846 22 Q CB -0.449 28.262 28.738 -0.045 0.000 0.902 22 Q HN 0.413 nan 8.270 nan 0.000 0.421 23 T N 1.074 115.591 114.554 -0.061 0.000 2.788 23 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 23 T C 1.593 176.255 174.700 -0.064 0.000 1.044 23 T CA 1.318 63.383 62.100 -0.059 0.000 1.139 23 T CB -0.057 68.784 68.868 -0.045 0.000 0.867 23 T HN 0.244 nan 8.240 nan 0.000 0.454 24 K N 0.712 121.071 120.400 -0.070 0.000 2.025 24 K HA 0.079 4.398 4.320 -0.001 0.000 0.207 24 K C 2.276 178.825 176.600 -0.086 0.000 1.049 24 K CA 0.883 57.127 56.287 -0.072 0.000 0.933 24 K CB -0.385 32.070 32.500 -0.075 0.000 0.714 24 K HN 0.223 nan 8.250 nan 0.000 0.438 25 L N 1.349 122.508 121.223 -0.106 0.000 2.017 25 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 25 L C 2.131 178.926 176.870 -0.124 0.000 1.073 25 L CA 1.205 55.973 54.840 -0.121 0.000 0.745 25 L CB -0.127 41.841 42.059 -0.151 0.000 0.894 25 L HN 0.183 nan 8.230 nan 0.000 0.432 26 L N -0.344 120.807 121.223 -0.119 0.000 2.131 26 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 26 L C 2.594 179.413 176.870 -0.085 0.000 1.092 26 L CA 1.495 56.274 54.840 -0.102 0.000 0.759 26 L CB -0.580 41.428 42.059 -0.085 0.000 0.903 26 L HN 0.427 nan 8.230 nan 0.000 0.435 27 E N 0.616 120.770 120.200 -0.077 0.000 2.106 27 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 27 E C 2.319 178.872 176.600 -0.079 0.000 0.984 27 E CA 0.888 57.249 56.400 -0.065 0.000 0.806 27 E CB 0.062 29.730 29.700 -0.054 0.000 0.750 27 E HN 0.502 nan 8.360 nan 0.000 0.458 28 L N 0.590 121.755 121.223 -0.097 0.000 2.109 28 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 28 L C 2.525 179.288 176.870 -0.178 0.000 1.086 28 L CA 0.617 55.388 54.840 -0.114 0.000 0.760 28 L CB -0.251 41.744 42.059 -0.106 0.000 0.910 28 L HN 0.211 nan 8.230 nan 0.000 0.437 29 L N -0.646 120.447 121.223 -0.217 0.000 2.141 29 L HA -0.084 4.256 4.340 -0.001 0.000 0.209 29 L C 2.636 179.381 176.870 -0.209 0.000 1.094 29 L CA 1.099 55.721 54.840 -0.364 0.000 0.763 29 L CB -1.122 40.771 42.059 -0.276 0.000 0.908 29 L HN 0.304 nan 8.230 nan 0.000 0.437 30 G N 0.237 108.970 108.800 -0.111 0.000 2.402 30 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 30 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 30 G C 1.372 176.244 174.900 -0.048 0.000 1.162 30 G CA 0.498 45.566 45.100 -0.054 0.000 0.777 30 G HN 0.332 nan 8.290 nan 0.000 0.539 31 N N 0.600 119.261 118.700 -0.064 0.000 2.223 31 N HA -0.042 4.698 4.740 -0.001 0.000 0.185 31 N C 2.227 177.713 175.510 -0.039 0.000 1.016 31 N CA 0.631 53.654 53.050 -0.046 0.000 0.863 31 N CB -0.276 38.181 38.487 -0.050 0.000 0.983 31 N HN 0.312 nan 8.380 nan 0.000 0.429 32 L N 1.316 122.494 121.223 -0.076 0.000 1.988 32 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 32 L C 2.205 179.100 176.870 0.042 0.000 1.071 32 L CA 1.218 56.035 54.840 -0.037 0.000 0.744 32 L CB -0.342 41.621 42.059 -0.159 0.000 0.893 32 L HN 0.073 nan 8.230 nan 0.000 0.433 33 K N -0.351 120.082 120.400 0.056 0.000 2.211 33 K HA -0.258 4.062 4.320 -0.001 0.000 0.204 33 K C 2.085 178.716 176.600 0.052 0.000 1.047 33 K CA 1.211 57.555 56.287 0.095 0.000 0.935 33 K CB -0.128 32.434 32.500 0.104 0.000 0.728 33 K HN 0.166 nan 8.250 nan 0.000 0.452 34 Q N 1.377 121.193 119.800 0.026 0.000 2.119 34 Q HA -0.134 4.206 4.340 -0.001 0.000 0.201 34 Q C 1.038 177.051 176.000 0.020 0.000 0.972 34 Q CA 1.446 57.259 55.803 0.017 0.000 0.847 34 Q CB 0.212 28.952 28.738 0.004 0.000 0.903 34 Q HN 0.104 nan 8.270 nan 0.000 0.433 35 E N 0.498 120.713 120.200 0.025 0.000 2.403 35 E HA 0.007 4.357 4.350 -0.001 0.000 0.188 35 E C -0.339 176.283 176.600 0.037 0.000 1.056 35 E CA 0.220 56.635 56.400 0.026 0.000 0.892 35 E CB 0.150 29.865 29.700 0.024 0.000 1.049 35 E HN 0.335 nan 8.360 nan 0.000 0.465 36 D N 0.014 120.441 120.400 0.044 0.000 3.012 36 D HA -0.161 4.479 4.640 -0.001 0.000 0.222 36 D C -0.756 175.584 176.300 0.066 0.000 1.167 36 D CA 0.354 54.383 54.000 0.047 0.000 0.854 36 D CB -0.962 39.856 40.800 0.029 0.000 1.107 36 D HN -0.002 nan 8.370 nan 0.000 0.421 37 V N 1.805 121.781 119.914 0.102 0.000 2.304 37 V HA 0.211 4.331 4.120 -0.001 0.000 0.262 37 V C 1.256 177.504 176.094 0.256 0.000 1.061 37 V CA -0.197 62.194 62.300 0.151 0.000 0.872 37 V CB 0.929 32.851 31.823 0.165 0.000 1.077 37 V HN 0.131 nan 8.190 nan 0.000 0.480 38 N N 2.189 120.976 118.700 0.145 0.000 2.424 38 N HA 0.025 4.765 4.740 -0.001 0.000 0.178 38 N C 0.526 175.907 175.510 -0.216 0.000 1.060 38 N CA 0.376 53.485 53.050 0.098 0.000 0.901 38 N CB 0.386 38.887 38.487 0.024 0.000 0.979 38 N HN 0.705 nan 8.380 nan 0.000 0.451 39 S N -0.487 115.064 115.700 -0.248 0.000 2.638 39 S HA 0.711 5.181 4.470 -0.001 0.000 0.274 39 S C -1.625 172.843 174.600 -0.221 0.000 1.157 39 S CA -0.934 56.938 58.200 -0.546 0.000 0.826 39 S CB 2.191 65.205 63.200 -0.310 0.000 1.139 39 S HN -0.048 nan 8.310 nan 0.000 0.474 40 L N 0.791 121.896 121.223 -0.197 0.000 2.526 40 L HA 0.640 4.980 4.340 -0.001 0.000 0.263 40 L C -1.066 175.799 176.870 -0.008 0.000 0.943 40 L CA 0.137 55.004 54.840 0.045 0.000 0.859 40 L CB 2.342 44.592 42.059 0.318 0.000 1.313 40 L HN 1.003 nan 8.230 nan 0.000 0.406 41 T N 5.424 119.976 114.554 -0.005 0.000 2.772 41 T HA 0.654 5.003 4.350 -0.001 0.000 0.288 41 T C -0.164 174.530 174.700 -0.011 0.000 0.994 41 T CA -0.125 61.962 62.100 -0.021 0.000 0.951 41 T CB 0.539 69.387 68.868 -0.033 0.000 0.933 41 T HN 0.316 nan 8.240 nan 0.000 0.447 42 I N 3.907 124.473 120.570 -0.006 0.000 2.354 42 I HA 0.406 4.576 4.170 -0.001 0.000 0.292 42 I C -0.675 175.430 176.117 -0.020 0.000 0.989 42 I CA -1.041 60.257 61.300 -0.004 0.000 1.188 42 I CB 1.614 39.627 38.000 0.021 0.000 1.342 42 I HN 0.320 nan 8.210 nan 0.000 0.457 43 L N 8.742 129.937 121.223 -0.047 0.000 2.280 43 L HA 0.557 4.897 4.340 -0.001 0.000 0.287 43 L C -0.360 176.483 176.870 -0.044 0.000 1.023 43 L CA -0.115 54.688 54.840 -0.061 0.000 0.819 43 L CB 1.290 43.264 42.059 -0.142 0.000 1.212 43 L HN 0.315 nan 8.230 nan 0.000 0.420 47 K N -0.725 119.578 120.400 -0.162 0.000 2.233 47 K HA 0.506 4.826 4.320 -0.001 0.000 0.239 47 K C 0.732 177.293 176.600 -0.067 0.000 1.064 47 K CA 0.170 56.410 56.287 -0.077 0.000 0.884 47 K CB 0.336 32.806 32.500 -0.051 0.000 1.166 47 K HN 0.617 nan 8.250 nan 0.000 0.512 48 G N -1.369 107.406 108.800 -0.041 0.000 2.400 48 G HA2 0.421 4.381 3.960 -0.001 0.000 0.301 48 G HA3 0.421 4.381 3.960 -0.001 0.000 0.301 48 G C 0.470 175.350 174.900 -0.034 0.000 1.154 48 G CA -0.090 44.989 45.100 -0.035 0.000 0.852 48 G HN 0.710 nan 8.290 nan 0.000 0.511 49 G N -0.684 108.096 108.800 -0.033 0.000 2.160 49 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.251 49 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.251 49 G C 0.899 175.784 174.900 -0.025 0.000 1.008 49 G CA 1.028 46.111 45.100 -0.029 0.000 0.724 49 G HN 1.925 nan 8.290 nan 0.000 0.514 50 V N -3.339 116.557 119.914 -0.029 0.000 3.660 50 V HA 0.651 4.771 4.120 -0.001 0.000 0.276 50 V C 1.684 177.793 176.094 0.024 0.000 1.317 50 V CA 0.989 63.276 62.300 -0.022 0.000 1.097 50 V CB 0.169 31.960 31.823 -0.053 0.000 0.863 50 V HN 2.196 nan 8.190 nan 0.000 0.438 51 G N 0.991 109.797 108.800 0.010 0.000 2.167 51 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.194 51 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.194 51 G C 0.473 175.365 174.900 -0.013 0.000 1.027 51 G CA 0.376 45.476 45.100 0.001 0.000 0.717 51 G HN 0.486 nan 8.290 nan 0.000 0.501 52 K N 0.301 120.687 120.400 -0.024 0.000 2.001 52 K HA -0.024 4.296 4.320 -0.001 0.000 0.208 52 K C 2.597 179.190 176.600 -0.012 0.000 1.048 52 K CA 1.720 57.992 56.287 -0.024 0.000 0.932 52 K CB -0.234 32.239 32.500 -0.045 0.000 0.715 52 K HN 0.352 nan 8.250 nan 0.000 0.437 53 S N 1.028 116.717 115.700 -0.019 0.000 2.428 53 S HA -0.058 4.412 4.470 -0.001 0.000 0.230 53 S C 2.060 176.664 174.600 0.006 0.000 1.014 53 S CA 0.991 59.184 58.200 -0.012 0.000 0.957 53 S CB -0.056 63.130 63.200 -0.024 0.000 0.784 53 S HN 0.148 nan 8.310 nan 0.000 0.499 54 S N 1.606 117.307 115.700 0.002 0.000 2.402 54 S HA -0.072 4.397 4.470 -0.001 0.000 0.229 54 S C 2.049 176.683 174.600 0.057 0.000 1.021 54 S CA 1.321 59.531 58.200 0.016 0.000 0.974 54 S CB -0.541 62.649 63.200 -0.017 0.000 0.800 54 S HN 0.597 nan 8.310 nan 0.000 0.484 55 T N 1.952 116.536 114.554 0.051 0.000 2.821 55 T HA -0.029 4.320 4.350 -0.001 0.000 0.267 55 T C 1.930 176.709 174.700 0.132 0.000 1.046 55 T CA 0.992 63.153 62.100 0.102 0.000 1.139 55 T CB -0.324 68.587 68.868 0.071 0.000 0.871 55 T HN 0.190 nan 8.240 nan 0.000 0.454 56 V N 2.650 122.612 119.914 0.080 0.000 2.343 56 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 56 V C 2.420 178.569 176.094 0.093 0.000 1.051 56 V CA 1.478 63.819 62.300 0.067 0.000 1.036 56 V CB -0.581 31.255 31.823 0.021 0.000 0.654 56 V HN 0.463 nan 8.190 nan 0.000 0.451 57 N N 0.159 118.914 118.700 0.092 0.000 2.142 57 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 57 N C 2.114 177.736 175.510 0.186 0.000 1.023 57 N CA 1.694 54.810 53.050 0.110 0.000 0.852 57 N CB -0.408 38.128 38.487 0.082 0.000 0.998 57 N HN 0.391 nan 8.380 nan 0.000 0.424 58 S N 1.213 117.049 115.700 0.226 0.000 2.368 58 S HA 0.011 4.480 4.470 -0.001 0.000 0.225 58 S C 2.107 176.932 174.600 0.375 0.000 1.030 58 S CA 0.660 59.051 58.200 0.318 0.000 0.999 58 S CB -0.157 63.304 63.200 0.434 0.000 0.844 58 S HN 0.272 nan 8.310 nan 0.000 0.459 59 I N 1.230 121.995 120.570 0.325 0.000 2.252 59 I HA -0.144 4.026 4.170 -0.001 0.000 0.245 59 I C 1.833 178.290 176.117 0.567 0.000 1.102 59 I CA 0.932 62.458 61.300 0.378 0.000 1.385 59 I CB -0.325 37.820 38.000 0.242 0.000 1.064 59 I HN 0.262 nan 8.210 nan 0.000 0.414 60 I N 0.571 121.336 120.570 0.325 0.000 2.439 60 I HA -0.043 4.126 4.170 -0.001 0.000 0.251 60 I C 1.767 178.131 176.117 0.411 0.000 1.139 60 I CA 1.302 62.744 61.300 0.236 0.000 1.438 60 I CB -1.562 36.449 38.000 0.018 0.000 1.085 60 I HN 0.471 nan 8.210 nan 0.000 0.427 61 G N 2.195 111.194 108.800 0.332 0.000 2.142 61 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.225 61 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.225 61 G C 0.025 174.974 174.900 0.081 0.000 1.015 61 G CA 0.377 45.574 45.100 0.161 0.000 0.716 61 G HN 0.600 nan 8.290 nan 0.000 0.508 62 E N -1.754 118.505 120.200 0.099 0.000 2.388 62 E HA 0.487 4.837 4.350 -0.001 0.000 0.281 62 E C -0.447 176.185 176.600 0.053 0.000 1.046 62 E CA -1.338 55.097 56.400 0.059 0.000 0.825 62 E CB 0.600 30.324 29.700 0.041 0.000 1.243 62 E HN -0.086 nan 8.360 nan 0.000 0.438 63 R N 1.873 122.396 120.500 0.038 0.000 4.045 63 R HA 0.057 4.397 4.340 -0.001 0.000 0.174 63 R C 1.171 177.481 176.300 0.017 0.000 1.805 63 R CA 0.446 56.563 56.100 0.028 0.000 1.368 63 R CB -0.555 29.758 30.300 0.021 0.000 1.362 63 R HN 0.541 nan 8.270 nan 0.000 0.777 64 V N -1.065 118.859 119.914 0.016 0.000 2.951 64 V HA 0.024 4.144 4.120 -0.001 0.000 0.255 64 V C 1.061 177.151 176.094 -0.007 0.000 1.088 64 V CA 0.400 62.702 62.300 0.002 0.000 1.109 64 V CB -0.266 31.553 31.823 -0.006 0.000 0.724 64 V HN 0.096 nan 8.190 nan 0.000 0.471 65 V N -2.335 117.576 119.914 -0.005 0.000 2.960 65 V HA 0.751 4.871 4.120 -0.001 0.000 0.315 65 V C 0.002 176.088 176.094 -0.013 0.000 1.087 65 V CA -0.214 62.076 62.300 -0.016 0.000 0.982 65 V CB 1.426 33.234 31.823 -0.024 0.000 1.039 65 V HN 0.279 nan 8.190 nan 0.000 0.437 66 S N 2.831 118.519 115.700 -0.020 0.000 2.548 66 S HA 0.635 5.104 4.470 -0.001 0.000 0.277 66 S C -0.252 174.334 174.600 -0.024 0.000 1.315 66 S CA -0.475 57.714 58.200 -0.018 0.000 1.050 66 S CB -0.095 63.093 63.200 -0.019 0.000 0.918 66 S HN 1.274 nan 8.310 nan 0.000 0.497 67 I N 1.584 122.138 120.570 -0.026 0.000 2.499 67 I HA 0.674 4.843 4.170 -0.001 0.000 0.288 67 I C -0.627 175.455 176.117 -0.059 0.000 1.048 67 I CA -0.628 60.647 61.300 -0.041 0.000 1.062 67 I CB 1.980 39.956 38.000 -0.040 0.000 1.238 67 I HN 0.525 nan 8.210 nan 0.000 0.426 68 S N 6.537 122.191 115.700 -0.076 0.000 2.594 68 S HA 0.617 5.086 4.470 -0.001 0.000 0.296 68 S C -1.788 172.687 174.600 -0.207 0.000 1.124 68 S CA -1.040 57.092 58.200 -0.114 0.000 1.011 68 S CB 1.683 64.858 63.200 -0.042 0.000 1.016 68 S HN 0.741 nan 8.310 nan 0.000 0.485 69 P HA 0.240 nan 4.420 nan 0.000 0.249 69 P C 0.090 176.950 177.300 -0.732 0.000 1.229 69 P CA 0.343 63.057 63.100 -0.643 0.000 0.788 69 P CB -0.046 31.119 31.700 -0.891 0.000 1.072 70 F N -0.749 119.208 119.950 0.011 0.000 1.965 70 F HA 0.210 4.737 4.527 0.000 0.000 0.237 70 F C 0.997 176.801 175.800 0.006 0.000 1.132 70 F CA -0.655 57.351 58.000 0.009 0.000 1.272 70 F CB -0.637 38.368 39.000 0.009 0.000 1.657 70 F HN -0.353 nan 8.300 nan 0.000 0.525 71 Q N 2.094 122.029 119.800 0.224 0.000 2.428 71 Q HA 0.188 4.528 4.340 -0.001 0.000 0.276 71 Q C -0.315 175.720 176.000 0.058 0.000 1.059 71 Q CA 0.000 55.873 55.803 0.116 0.000 0.923 71 Q CB 0.447 29.241 28.738 0.094 0.000 1.283 71 Q HN 0.146 nan 8.270 nan 0.000 0.447 72 S N 1.154 116.879 115.700 0.041 0.000 2.617 72 S HA 0.074 4.543 4.470 -0.001 0.000 0.269 72 S C -0.108 174.495 174.600 0.006 0.000 1.292 72 S CA -0.751 57.461 58.200 0.020 0.000 1.010 72 S CB 0.619 63.830 63.200 0.019 0.000 0.944 72 S HN 0.408 nan 8.310 nan 0.000 0.536 73 E N 0.515 120.711 120.200 -0.006 0.000 2.442 73 E HA 0.263 4.613 4.350 -0.001 0.000 0.260 73 E C 0.831 177.420 176.600 -0.017 0.000 1.148 73 E CA -0.224 56.165 56.400 -0.017 0.000 0.976 73 E CB 0.252 29.935 29.700 -0.027 0.000 0.967 73 E HN 0.664 nan 8.360 nan 0.000 0.454 74 G N 1.119 109.903 108.800 -0.026 0.000 2.634 74 G HA2 0.132 4.091 3.960 -0.001 0.000 0.255 74 G HA3 0.132 4.091 3.960 -0.001 0.000 0.255 74 G C -1.494 173.385 174.900 -0.035 0.000 1.205 74 G CA -0.846 44.237 45.100 -0.028 0.000 0.884 74 G HN 0.435 nan 8.290 nan 0.000 0.549 75 P HA 0.063 nan 4.420 nan 0.000 0.234 75 P C 0.401 177.669 177.300 -0.053 0.000 1.175 75 P CA 0.159 63.239 63.100 -0.033 0.000 0.801 75 P CB 0.340 32.028 31.700 -0.020 0.000 0.891 76 R N 1.085 121.544 120.500 -0.068 0.000 2.308 76 R HA 0.552 4.892 4.340 -0.001 0.000 0.305 76 R C -2.619 173.564 176.300 -0.195 0.000 1.053 76 R CA -1.977 54.058 56.100 -0.108 0.000 0.957 76 R CB -0.538 29.712 30.300 -0.083 0.000 1.022 76 R HN -0.045 nan 8.270 nan 0.000 0.461 77 P HA 0.120 nan 4.420 nan 0.000 0.274 77 P C -0.738 176.162 177.300 -0.668 0.000 1.237 77 P CA -0.471 62.328 63.100 -0.503 0.000 0.793 77 P CB 1.010 32.299 31.700 -0.685 0.000 0.977 81 S N 4.936 120.581 115.700 -0.091 0.000 2.532 81 S HA 0.874 5.344 4.470 -0.001 0.000 0.299 81 S C -0.772 173.744 174.600 -0.140 0.000 1.105 81 S CA -0.992 57.133 58.200 -0.124 0.000 1.018 81 S CB 2.171 65.320 63.200 -0.086 0.000 1.021 81 S HN 0.629 nan 8.310 nan 0.000 0.483 82 R N 1.190 121.570 120.500 -0.200 0.000 2.774 82 R HA 0.722 5.062 4.340 -0.001 0.000 0.272 82 R C -1.006 175.266 176.300 -0.047 0.000 1.000 82 R CA -0.732 55.282 56.100 -0.144 0.000 0.906 82 R CB 1.955 32.066 30.300 -0.315 0.000 1.227 82 R HN 0.821 nan 8.270 nan 0.000 0.468 83 S N 0.431 116.190 115.700 0.098 0.000 2.570 83 S HA 0.835 5.305 4.470 -0.001 0.000 0.286 83 S C -0.880 173.886 174.600 0.275 0.000 1.099 83 S CA -0.940 57.354 58.200 0.157 0.000 0.913 83 S CB 2.930 66.168 63.200 0.063 0.000 1.085 83 S HN 0.561 nan 8.310 nan 0.000 0.480 84 R N 0.857 121.541 120.500 0.307 0.000 2.572 84 R HA 0.588 4.928 4.340 -0.001 0.000 0.273 84 R C -0.176 176.249 176.300 0.209 0.000 1.168 84 R CA 0.689 56.938 56.100 0.248 0.000 1.021 84 R CB 0.763 31.225 30.300 0.270 0.000 1.249 84 R HN 2.151 nan 8.270 nan 0.000 0.423 85 A N 2.792 125.688 122.820 0.127 0.000 2.822 85 A HA 0.001 4.320 4.320 -0.001 0.000 0.287 85 A C 1.316 178.978 177.584 0.130 0.000 1.479 85 A CA 1.918 54.017 52.037 0.102 0.000 0.779 85 A CB -2.137 16.909 19.000 0.077 0.000 1.022 85 A HN 2.375 nan 8.150 nan 0.000 0.532 86 G N -3.359 105.519 108.800 0.129 0.000 2.176 86 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.253 86 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.253 86 G C 0.099 175.094 174.900 0.159 0.000 0.979 86 G CA 0.581 45.750 45.100 0.115 0.000 0.641 86 G HN 2.109 nan 8.290 nan 0.000 0.530 87 F N 2.056 122.048 119.950 0.070 0.000 2.450 87 F HA 0.715 5.246 4.527 0.006 0.000 0.332 87 F C 0.052 175.907 175.800 0.092 0.000 1.093 87 F CA -0.287 57.761 58.000 0.080 0.000 1.003 87 F CB 2.100 41.164 39.000 0.107 0.000 1.151 87 F HN -0.034 nan 8.300 nan 0.000 0.474 88 T N 7.255 121.287 114.554 -0.871 0.000 2.809 88 T HA 0.407 4.757 4.350 -0.001 0.000 0.284 88 T C -1.233 173.054 174.700 -0.689 0.000 0.992 88 T CA -0.414 61.368 62.100 -0.529 0.000 0.957 88 T CB 1.085 69.752 68.868 -0.334 0.000 0.942 88 T HN 0.550 nan 8.240 nan 0.000 0.439 89 L N 4.506 125.545 121.223 -0.307 0.000 2.275 89 L HA 0.568 4.908 4.340 -0.001 0.000 0.288 89 L C -0.728 176.008 176.870 -0.222 0.000 1.046 89 L CA -0.180 54.541 54.840 -0.200 0.000 0.805 89 L CB 0.459 42.363 42.059 -0.258 0.000 1.193 89 L HN 0.516 nan 8.230 nan 0.000 0.426 90 N N 5.717 124.328 118.700 -0.149 0.000 2.407 90 N HA 0.601 5.341 4.740 -0.001 0.000 0.277 90 N C -1.226 174.244 175.510 -0.067 0.000 0.995 90 N CA -0.392 52.593 53.050 -0.108 0.000 0.903 90 N CB 2.135 40.572 38.487 -0.084 0.000 1.218 90 N HN 0.632 nan 8.380 nan 0.000 0.487 91 I N 2.591 123.123 120.570 -0.062 0.000 2.498 91 I HA 0.497 4.667 4.170 -0.001 0.000 0.290 91 I C -1.368 174.745 176.117 -0.007 0.000 1.032 91 I CA -0.824 60.456 61.300 -0.034 0.000 1.073 91 I CB 1.134 39.106 38.000 -0.047 0.000 1.251 91 I HN 0.472 nan 8.210 nan 0.000 0.426 92 I N 6.701 127.278 120.570 0.010 0.000 2.328 92 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 92 I C -0.682 175.413 176.117 -0.036 0.000 1.012 92 I CA -0.453 60.858 61.300 0.019 0.000 1.195 92 I CB 1.286 39.347 38.000 0.102 0.000 1.350 92 I HN 0.515 nan 8.210 nan 0.000 0.464 93 D N 5.046 125.400 120.400 -0.077 0.000 2.210 93 D HA 0.506 5.145 4.640 -0.001 0.000 0.249 93 D C -0.357 175.870 176.300 -0.122 0.000 1.062 93 D CA 0.097 54.048 54.000 -0.081 0.000 0.891 93 D CB 1.334 42.090 40.800 -0.073 0.000 1.186 93 D HN 0.606 nan 8.370 nan 0.000 0.432 94 T N 0.080 114.579 114.554 -0.092 0.000 2.896 94 T HA 0.684 5.034 4.350 -0.001 0.000 0.297 94 T C -2.844 171.814 174.700 -0.070 0.000 1.108 94 T CA -1.729 60.315 62.100 -0.093 0.000 1.004 94 T CB 1.958 70.793 68.868 -0.055 0.000 1.159 94 T HN 0.183 nan 8.240 nan 0.000 0.499 95 P HA 0.342 nan 4.420 nan 0.000 0.277 95 P C 0.602 177.881 177.300 -0.035 0.000 1.240 95 P CA -0.069 63.003 63.100 -0.046 0.000 0.798 95 P CB 0.414 32.090 31.700 -0.041 0.000 0.979 96 G N 1.454 110.234 108.800 -0.033 0.000 2.474 96 G HA2 0.057 4.017 3.960 -0.001 0.000 0.233 96 G HA3 0.057 4.017 3.960 -0.001 0.000 0.233 96 G C 0.927 175.819 174.900 -0.014 0.000 1.278 96 G CA -0.408 44.673 45.100 -0.031 0.000 0.861 96 G HN 0.511 nan 8.290 nan 0.000 0.567 97 L N 1.278 122.496 121.223 -0.008 0.000 2.567 97 L HA 0.231 4.571 4.340 -0.001 0.000 0.225 97 L C 0.342 177.229 176.870 0.027 0.000 1.119 97 L CA 0.059 54.908 54.840 0.014 0.000 0.871 97 L CB -0.214 41.861 42.059 0.027 0.000 1.036 97 L HN 0.306 nan 8.230 nan 0.000 0.459 98 I N 0.088 120.670 120.570 0.020 0.000 2.562 98 I HA 0.393 4.562 4.170 -0.001 0.000 0.301 98 I C -0.349 175.789 176.117 0.034 0.000 1.003 98 I CA -0.297 61.022 61.300 0.032 0.000 1.127 98 I CB 1.798 39.809 38.000 0.019 0.000 1.304 98 I HN 0.012 nan 8.210 nan 0.000 0.446 99 E N 2.050 122.285 120.200 0.058 0.000 2.481 99 E HA 0.419 4.769 4.350 -0.001 0.000 0.301 99 E C 0.212 176.875 176.600 0.104 0.000 0.948 99 E CA 0.082 56.519 56.400 0.061 0.000 0.804 99 E CB 1.343 31.073 29.700 0.050 0.000 1.265 99 E HN 0.843 nan 8.360 nan 0.000 0.406 100 G N 2.480 111.333 108.800 0.088 0.000 2.175 100 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.265 100 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.265 100 G C 0.916 175.906 174.900 0.150 0.000 0.979 100 G CA 0.900 46.076 45.100 0.127 0.000 0.663 100 G HN 1.742 nan 8.290 nan 0.000 0.533 101 G N -2.879 105.954 108.800 0.055 0.000 2.179 101 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.220 101 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.220 101 G C 0.158 174.869 174.900 -0.316 0.000 0.990 101 G CA 0.592 45.607 45.100 -0.141 0.000 0.646 101 G HN 1.349 nan 8.290 nan 0.000 0.517 102 Y N -0.065 120.239 120.300 0.007 0.000 2.630 102 Y HA 0.727 5.276 4.550 -0.001 0.000 0.337 102 Y C 0.702 176.607 175.900 0.008 0.000 1.051 102 Y CA -1.655 56.450 58.100 0.007 0.000 1.121 102 Y CB 0.863 39.326 38.460 0.005 0.000 1.299 102 Y HN -0.029 nan 8.280 nan 0.000 0.498 103 I N 2.344 123.021 120.570 0.179 0.000 2.517 103 I HA -0.047 4.123 4.170 -0.001 0.000 0.285 103 I C 0.307 176.476 176.117 0.086 0.000 1.106 103 I CA -0.099 61.262 61.300 0.101 0.000 1.402 103 I CB 0.025 38.072 38.000 0.077 0.000 1.399 103 I HN 0.598 nan 8.210 nan 0.000 0.535 104 N N 6.310 125.046 118.700 0.060 0.000 2.406 104 N HA -0.010 4.729 4.740 -0.001 0.000 0.269 104 N C -0.120 175.403 175.510 0.022 0.000 1.210 104 N CA 0.014 53.087 53.050 0.038 0.000 0.966 104 N CB 0.024 38.528 38.487 0.027 0.000 1.293 104 N HN 0.419 nan 8.380 nan 0.000 0.491 108 L N 1.692 122.920 121.223 0.009 0.000 2.046 108 L HA -0.002 4.337 4.340 -0.001 0.000 0.208 108 L C 1.537 178.406 176.870 -0.001 0.000 1.077 108 L CA 2.983 57.825 54.840 0.004 0.000 0.747 108 L CB -0.840 41.212 42.059 -0.012 0.000 0.896 108 L HN 0.525 nan 8.230 nan 0.000 0.432 109 N N -0.901 117.796 118.700 -0.005 0.000 2.270 109 N HA -0.038 4.702 4.740 -0.001 0.000 0.181 109 N C 1.834 177.359 175.510 0.025 0.000 1.016 109 N CA 1.260 54.307 53.050 -0.004 0.000 0.870 109 N CB -0.103 38.377 38.487 -0.011 0.000 0.979 109 N HN 0.352 nan 8.380 nan 0.000 0.431 110 I N 0.371 120.960 120.570 0.031 0.000 2.394 110 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 110 I C 1.688 177.862 176.117 0.095 0.000 1.136 110 I CA 0.891 62.221 61.300 0.050 0.000 1.425 110 I CB -0.150 37.865 38.000 0.024 0.000 1.079 110 I HN 0.153 nan 8.210 nan 0.000 0.425 111 I N 0.929 121.553 120.570 0.090 0.000 2.202 111 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 111 I C 2.448 178.700 176.117 0.225 0.000 1.091 111 I CA 1.481 62.873 61.300 0.153 0.000 1.368 111 I CB -0.269 37.814 38.000 0.139 0.000 1.058 111 I HN 0.130 nan 8.210 nan 0.000 0.410 112 K N 0.504 120.999 120.400 0.158 0.000 2.063 112 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 112 K C 2.190 178.857 176.600 0.112 0.000 1.048 112 K CA 1.834 58.206 56.287 0.141 0.000 0.928 112 K CB -0.219 32.282 32.500 0.002 0.000 0.713 112 K HN 0.229 nan 8.250 nan 0.000 0.442 113 S N 0.771 116.529 115.700 0.097 0.000 2.383 113 S HA -0.125 4.345 4.470 -0.001 0.000 0.227 113 S C 1.668 176.322 174.600 0.089 0.000 1.026 113 S CA 0.936 59.179 58.200 0.071 0.000 0.981 113 S CB -0.327 62.915 63.200 0.071 0.000 0.818 113 S HN 0.264 nan 8.310 nan 0.000 0.472 114 F N 2.142 122.100 119.950 0.012 0.000 2.186 114 F HA 0.049 4.575 4.527 -0.001 0.000 0.299 114 F C 1.587 177.385 175.800 -0.003 0.000 1.090 114 F CA 0.949 58.951 58.000 0.004 0.000 1.307 114 F CB -0.109 38.893 39.000 0.004 0.000 1.019 114 F HN 0.089 nan 8.300 nan 0.000 0.489 115 L N 0.575 121.826 121.223 0.047 0.000 2.554 115 L HA 0.078 4.417 4.340 -0.001 0.000 0.226 115 L C 0.646 177.446 176.870 -0.117 0.000 1.137 115 L CA 0.375 55.185 54.840 -0.049 0.000 0.863 115 L CB -1.487 40.603 42.059 0.052 0.000 0.985 115 L HN 0.113 nan 8.230 nan 0.000 0.451 116 L N 1.282 122.442 121.223 -0.105 0.000 2.628 116 L HA -0.099 4.241 4.340 -0.001 0.000 0.274 116 L C 0.394 177.166 176.870 -0.163 0.000 1.209 116 L CA 0.629 55.390 54.840 -0.131 0.000 0.930 116 L CB -0.009 41.998 42.059 -0.086 0.000 1.183 116 L HN 0.311 nan 8.230 nan 0.000 0.492 117 D N 1.745 122.009 120.400 -0.227 0.000 3.070 117 D HA -0.181 4.459 4.640 -0.001 0.000 0.210 117 D C -0.325 176.004 176.300 0.048 0.000 1.103 117 D CA 1.106 55.053 54.000 -0.088 0.000 0.980 117 D CB -0.672 40.134 40.800 0.010 0.000 1.100 117 D HN 0.580 nan 8.370 nan 0.000 0.423 118 K N -0.399 119.951 120.400 -0.083 0.000 2.185 118 K HA 0.650 4.970 4.320 -0.001 0.000 0.240 118 K C -0.131 176.507 176.600 0.062 0.000 0.983 118 K CA -0.492 55.788 56.287 -0.010 0.000 0.873 118 K CB 1.581 34.013 32.500 -0.113 0.000 1.118 118 K HN -0.184 nan 8.250 nan 0.000 0.441 119 T N 1.781 116.390 114.554 0.091 0.000 2.770 119 T HA 0.404 4.753 4.350 -0.001 0.000 0.283 119 T C -0.046 174.649 174.700 -0.009 0.000 0.988 119 T CA -0.594 61.567 62.100 0.102 0.000 0.957 119 T CB 0.343 69.284 68.868 0.122 0.000 0.930 119 T HN 0.315 nan 8.240 nan 0.000 0.443 120 I N 3.400 123.933 120.570 -0.062 0.000 2.301 120 I HA 0.203 4.373 4.170 -0.001 0.000 0.292 120 I C 0.660 176.739 176.117 -0.065 0.000 1.046 120 I CA -0.322 60.908 61.300 -0.117 0.000 1.282 120 I CB 0.908 38.758 38.000 -0.249 0.000 1.409 120 I HN 0.643 nan 8.210 nan 0.000 0.484 121 D N 4.819 125.197 120.400 -0.036 0.000 2.323 121 D HA 0.118 4.758 4.640 -0.001 0.000 0.218 121 D C 0.251 176.547 176.300 -0.005 0.000 0.973 121 D CA 1.118 55.116 54.000 -0.004 0.000 0.890 121 D CB 0.916 41.731 40.800 0.025 0.000 1.011 121 D HN 0.194 nan 8.370 nan 0.000 0.499 122 V N 1.591 121.495 119.914 -0.017 0.000 2.686 122 V HA 0.275 4.394 4.120 -0.001 0.000 0.306 122 V C -1.052 175.019 176.094 -0.038 0.000 1.065 122 V CA -0.969 61.327 62.300 -0.007 0.000 0.894 122 V CB 2.897 34.738 31.823 0.030 0.000 1.004 122 V HN -0.069 nan 8.190 nan 0.000 0.424 123 L N 5.567 126.764 121.223 -0.043 0.000 2.287 123 L HA 0.701 5.040 4.340 -0.001 0.000 0.287 123 L C -0.995 175.891 176.870 0.026 0.000 1.022 123 L CA -0.265 54.535 54.840 -0.067 0.000 0.814 123 L CB 1.334 43.290 42.059 -0.171 0.000 1.217 123 L HN 0.621 nan 8.230 nan 0.000 0.420 124 L N 6.234 127.482 121.223 0.040 0.000 2.283 124 L HA 0.384 4.724 4.340 -0.001 0.000 0.281 124 L C -1.353 175.590 176.870 0.121 0.000 1.033 124 L CA -0.187 54.710 54.840 0.094 0.000 0.848 124 L CB 0.667 42.768 42.059 0.070 0.000 1.226 124 L HN 0.645 nan 8.230 nan 0.000 0.429 125 Y N 4.859 125.206 120.300 0.078 0.000 2.404 125 Y HA 0.554 5.103 4.550 -0.002 0.000 0.344 125 Y C -0.563 175.390 175.900 0.087 0.000 0.995 125 Y CA -0.339 57.824 58.100 0.104 0.000 1.201 125 Y CB 0.815 39.396 38.460 0.202 0.000 1.151 125 Y HN 0.349 nan 8.280 nan 0.000 0.517 126 V N 6.472 126.295 119.914 -0.152 0.000 2.483 126 V HA 0.448 4.568 4.120 -0.001 0.000 0.295 126 V C -0.446 175.598 176.094 -0.084 0.000 1.035 126 V CA -0.620 61.650 62.300 -0.049 0.000 0.896 126 V CB 1.550 33.344 31.823 -0.049 0.000 0.986 126 V HN 0.779 nan 8.190 nan 0.000 0.447 127 D N 1.908 122.327 120.400 0.031 0.000 2.643 127 D HA 0.440 5.080 4.640 -0.001 0.000 0.283 127 D C -0.852 175.450 176.300 0.004 0.000 1.242 127 D CA -0.789 53.223 54.000 0.020 0.000 0.863 127 D CB 2.471 43.334 40.800 0.106 0.000 1.382 127 D HN 0.402 nan 8.370 nan 0.000 0.444 128 R N 0.986 121.452 120.500 -0.057 0.000 2.404 128 R HA 0.296 4.636 4.340 -0.001 0.000 0.291 128 R C 0.977 177.208 176.300 -0.115 0.000 1.025 128 R CA -0.593 55.432 56.100 -0.124 0.000 0.991 128 R CB 1.669 31.786 30.300 -0.305 0.000 1.053 128 R HN 0.272 nan 8.270 nan 0.000 0.479 129 L N 2.473 123.644 121.223 -0.086 0.000 2.023 129 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 129 L C 0.903 177.709 176.870 -0.107 0.000 1.073 129 L CA 1.814 56.653 54.840 -0.002 0.000 0.745 129 L CB -0.225 41.869 42.059 0.059 0.000 0.900 129 L HN 0.682 nan 8.230 nan 0.000 0.435 130 D N 0.535 120.646 120.400 -0.483 0.000 2.848 130 D HA 0.208 4.848 4.640 -0.001 0.000 0.232 130 D C 0.020 175.811 176.300 -0.847 0.000 1.107 130 D CA 0.451 53.903 54.000 -0.914 0.000 1.020 130 D CB -0.442 39.602 40.800 -1.261 0.000 1.148 130 D HN 0.340 nan 8.370 nan 0.000 0.453 131 A N 0.462 122.882 122.820 -0.667 0.000 2.413 131 A HA 0.566 4.885 4.320 -0.001 0.000 0.307 131 A C -0.948 176.245 177.584 -0.651 0.000 1.087 131 A CA -0.884 50.737 52.037 -0.694 0.000 0.750 131 A CB 1.082 19.884 19.000 -0.331 0.000 1.296 131 A HN 0.216 nan 8.150 nan 0.000 0.423 132 Y N 0.224 120.544 120.300 0.033 0.000 2.527 132 Y HA 0.356 4.906 4.550 -0.001 0.000 0.247 132 Y C 0.685 176.580 175.900 -0.008 0.000 1.138 132 Y CA -0.380 57.745 58.100 0.041 0.000 1.228 132 Y CB 0.481 38.996 38.460 0.092 0.000 1.252 132 Y HN 0.449 nan 8.280 nan 0.000 0.531 133 R N 0.370 120.905 120.500 0.058 0.000 2.771 133 R HA 0.793 5.133 4.340 -0.001 0.000 0.274 133 R C -1.573 174.717 176.300 -0.016 0.000 0.987 133 R CA -1.000 55.117 56.100 0.028 0.000 0.908 133 R CB 2.670 32.995 30.300 0.042 0.000 1.213 133 R HN -0.153 nan 8.270 nan 0.000 0.468 134 V N 1.817 121.719 119.914 -0.021 0.000 2.733 134 V HA 0.347 4.466 4.120 -0.001 0.000 0.306 134 V C -0.823 175.255 176.094 -0.027 0.000 1.084 134 V CA -0.842 61.440 62.300 -0.029 0.000 0.905 134 V CB 2.157 33.952 31.823 -0.046 0.000 1.010 134 V HN 0.963 nan 8.190 nan 0.000 0.424 135 D N 1.962 122.348 120.400 -0.024 0.000 2.867 135 D HA 0.315 4.954 4.640 -0.001 0.000 0.308 135 D C 0.461 176.745 176.300 -0.027 0.000 1.202 135 D CA -0.733 53.251 54.000 -0.027 0.000 1.035 135 D CB 0.480 41.265 40.800 -0.026 0.000 1.427 135 D HN 0.124 nan 8.370 nan 0.000 0.570 136 N N -0.922 117.758 118.700 -0.033 0.000 2.348 136 N HA -0.058 4.682 4.740 -0.001 0.000 0.185 136 N C 1.408 176.903 175.510 -0.025 0.000 1.019 136 N CA 0.542 53.572 53.050 -0.033 0.000 0.880 136 N CB -0.215 38.246 38.487 -0.044 0.000 0.965 136 N HN 0.272 nan 8.380 nan 0.000 0.437 137 L N 0.927 122.134 121.223 -0.027 0.000 2.042 137 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 137 L C 1.560 178.445 176.870 0.025 0.000 1.076 137 L CA 1.670 56.500 54.840 -0.016 0.000 0.749 137 L CB -0.500 41.545 42.059 -0.023 0.000 0.893 137 L HN 0.245 nan 8.230 nan 0.000 0.432 138 D N -1.034 119.387 120.400 0.034 0.000 2.183 138 D HA -0.196 4.444 4.640 -0.001 0.000 0.203 138 D C 2.079 178.431 176.300 0.086 0.000 0.969 138 D CA 0.808 54.861 54.000 0.088 0.000 0.842 138 D CB 0.072 40.910 40.800 0.064 0.000 0.957 138 D HN 0.339 nan 8.370 nan 0.000 0.484 139 K N 0.885 121.301 120.400 0.026 0.000 2.097 139 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 139 K C 2.270 178.895 176.600 0.042 0.000 1.050 139 K CA 0.450 56.741 56.287 0.007 0.000 0.938 139 K CB 0.017 32.504 32.500 -0.021 0.000 0.718 139 K HN 0.091 nan 8.250 nan 0.000 0.442 140 L N 0.480 121.731 121.223 0.046 0.000 2.217 140 L HA -0.129 4.211 4.340 -0.001 0.000 0.211 140 L C 2.212 179.143 176.870 0.102 0.000 1.107 140 L CA 0.452 55.326 54.840 0.056 0.000 0.783 140 L CB -0.166 41.911 42.059 0.029 0.000 0.919 140 L HN 0.016 nan 8.230 nan 0.000 0.442 141 V N 0.018 120.017 119.914 0.141 0.000 2.323 141 V HA -0.211 3.908 4.120 -0.001 0.000 0.244 141 V C 2.754 179.037 176.094 0.314 0.000 1.041 141 V CA 1.710 64.132 62.300 0.203 0.000 1.025 141 V CB -0.778 31.186 31.823 0.235 0.000 0.656 141 V HN 0.447 nan 8.190 nan 0.000 0.451 142 A N 0.068 123.095 122.820 0.347 0.000 1.902 142 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 142 A C 2.343 180.152 177.584 0.375 0.000 1.181 142 A CA 2.254 54.548 52.037 0.428 0.000 0.623 142 A CB -0.488 18.566 19.000 0.090 0.000 0.818 142 A HN 0.544 nan 8.150 nan 0.000 0.443 143 K N -0.253 120.267 120.400 0.200 0.000 2.057 143 K HA -0.063 4.257 4.320 -0.001 0.000 0.206 143 K C 2.141 178.828 176.600 0.146 0.000 1.050 143 K CA 1.247 57.624 56.287 0.150 0.000 0.935 143 K CB -0.371 32.177 32.500 0.079 0.000 0.715 143 K HN 0.325 nan 8.250 nan 0.000 0.439 144 A N 1.495 124.392 122.820 0.130 0.000 1.908 144 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 144 A C 2.096 179.715 177.584 0.058 0.000 1.181 144 A CA 1.570 53.651 52.037 0.073 0.000 0.627 144 A CB -0.586 18.456 19.000 0.071 0.000 0.818 144 A HN 0.379 nan 8.150 nan 0.000 0.445 145 I N -0.650 120.021 120.570 0.169 0.000 2.179 145 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 145 I C 2.596 178.799 176.117 0.143 0.000 1.088 145 I CA 1.761 63.168 61.300 0.179 0.000 1.357 145 I CB -0.705 37.429 38.000 0.224 0.000 1.051 145 I HN 0.261 nan 8.210 nan 0.000 0.409 146 T N 0.140 114.848 114.554 0.257 0.000 2.708 146 T HA -0.178 4.172 4.350 -0.001 0.000 0.266 146 T C 1.453 176.211 174.700 0.096 0.000 1.037 146 T CA 1.547 63.801 62.100 0.257 0.000 1.146 146 T CB -0.321 68.766 68.868 0.364 0.000 0.865 146 T HN 0.302 nan 8.240 nan 0.000 0.435 147 D N 0.908 121.333 120.400 0.041 0.000 2.264 147 D HA 0.005 4.645 4.640 -0.001 0.000 0.208 147 D C 2.174 178.391 176.300 -0.137 0.000 0.966 147 D CA 0.732 54.715 54.000 -0.027 0.000 0.864 147 D CB -0.155 40.633 40.800 -0.021 0.000 0.933 147 D HN 0.310 nan 8.370 nan 0.000 0.499 148 S N -1.030 114.495 115.700 -0.293 0.000 2.470 148 S HA 0.129 4.599 4.470 -0.001 0.000 0.222 148 S C 1.195 175.318 174.600 -0.795 0.000 1.024 148 S CA 0.093 57.897 58.200 -0.660 0.000 0.931 148 S CB 0.249 62.802 63.200 -1.079 0.000 0.791 148 S HN 0.253 nan 8.310 nan 0.000 0.513 149 F N 0.584 120.514 119.950 -0.033 0.000 2.831 149 F HA 0.455 4.982 4.527 0.000 0.000 0.334 149 F C 1.006 176.782 175.800 -0.040 0.000 1.071 149 F CA 0.102 58.069 58.000 -0.056 0.000 1.172 149 F CB 0.892 39.833 39.000 -0.098 0.000 1.054 149 F HN 0.225 nan 8.300 nan 0.000 0.572 150 G N 1.459 110.335 108.800 0.127 0.000 2.784 150 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.686 150 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.686 150 G C 0.186 175.168 174.900 0.138 0.000 1.156 150 G CA -0.798 44.369 45.100 0.112 0.000 0.757 150 G HN 0.124 nan 8.290 nan 0.000 0.642 151 K N 0.743 121.258 120.400 0.190 0.000 2.360 151 K HA -0.098 4.222 4.320 -0.001 0.000 0.201 151 K C 2.606 179.373 176.600 0.279 0.000 1.046 151 K CA 1.317 57.802 56.287 0.330 0.000 0.940 151 K CB -0.082 32.565 32.500 0.245 0.000 0.748 151 K HN 0.790 nan 8.250 nan 0.000 0.465 152 G N 1.854 110.741 108.800 0.145 0.000 2.470 152 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.220 152 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.220 152 G C 1.413 176.345 174.900 0.053 0.000 1.121 152 G CA 0.142 45.304 45.100 0.104 0.000 0.766 152 G HN 0.286 nan 8.290 nan 0.000 0.553 153 I N -0.858 119.685 120.570 -0.046 0.000 2.454 153 I HA -0.112 4.057 4.170 -0.001 0.000 0.254 153 I C 2.171 178.156 176.117 -0.219 0.000 1.156 153 I CA 0.851 62.033 61.300 -0.196 0.000 1.433 153 I CB -0.010 37.785 38.000 -0.341 0.000 1.082 153 I HN 0.374 nan 8.210 nan 0.000 0.432 154 W N 0.715 122.043 121.300 0.048 0.000 2.465 154 W HA -0.109 4.549 4.660 -0.002 0.000 0.268 154 W C 2.174 178.706 176.519 0.023 0.000 1.242 154 W CA 0.157 57.521 57.345 0.031 0.000 1.248 154 W CB -0.559 28.911 29.460 0.017 0.000 1.118 154 W HN 0.131 nan 8.180 nan 0.000 0.587 155 N N 0.437 119.254 118.700 0.195 0.000 2.381 155 N HA -0.100 4.639 4.740 -0.001 0.000 0.182 155 N C 1.190 176.754 175.510 0.090 0.000 1.025 155 N CA 1.042 54.169 53.050 0.127 0.000 0.888 155 N CB -0.163 38.379 38.487 0.091 0.000 0.965 155 N HN 0.116 nan 8.380 nan 0.000 0.438 156 K N 0.208 120.645 120.400 0.062 0.000 2.440 156 K HA 0.294 4.614 4.320 -0.001 0.000 0.206 156 K C -0.051 176.573 176.600 0.040 0.000 1.025 156 K CA -0.241 56.066 56.287 0.034 0.000 1.135 156 K CB 0.796 33.291 32.500 -0.008 0.000 0.856 156 K HN 0.007 nan 8.250 nan 0.000 0.502 157 A N 1.067 123.946 122.820 0.098 0.000 2.293 157 A HA 0.732 5.052 4.320 -0.001 0.000 0.302 157 A C -0.269 177.414 177.584 0.165 0.000 1.119 157 A CA -0.400 51.721 52.037 0.141 0.000 0.823 157 A CB 0.571 19.756 19.000 0.308 0.000 1.097 157 A HN 0.217 nan 8.150 nan 0.000 0.491 158 I N 1.194 121.868 120.570 0.172 0.000 2.607 158 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 158 I C -0.985 175.260 176.117 0.213 0.000 1.129 158 I CA -0.754 60.646 61.300 0.166 0.000 1.042 158 I CB 2.335 40.418 38.000 0.137 0.000 1.242 158 I HN 0.315 nan 8.210 nan 0.000 0.421 159 V N 4.861 124.896 119.914 0.201 0.000 2.394 159 V HA 0.681 4.800 4.120 -0.001 0.000 0.282 159 V C 0.212 176.434 176.094 0.213 0.000 1.031 159 V CA -0.367 62.075 62.300 0.238 0.000 0.881 159 V CB 1.501 33.419 31.823 0.159 0.000 0.982 159 V HN 0.802 nan 8.190 nan 0.000 0.451 160 A N 6.540 129.486 122.820 0.210 0.000 2.318 160 A HA 0.834 5.153 4.320 -0.001 0.000 0.317 160 A C -0.871 176.787 177.584 0.123 0.000 1.159 160 A CA -0.526 51.604 52.037 0.155 0.000 0.799 160 A CB 0.707 19.779 19.000 0.121 0.000 1.194 160 A HN 0.794 nan 8.150 nan 0.000 0.479 161 L N 3.330 124.619 121.223 0.109 0.000 2.280 161 L HA 0.439 4.779 4.340 -0.001 0.000 0.287 161 L C 0.892 177.762 176.870 0.000 0.000 1.023 161 L CA -0.568 54.320 54.840 0.080 0.000 0.819 161 L CB 1.669 43.817 42.059 0.148 0.000 1.212 161 L HN 0.909 nan 8.230 nan 0.000 0.420 162 T N -2.037 112.521 114.554 0.006 0.000 2.824 162 T HA 0.247 4.597 4.350 -0.001 0.000 0.277 162 T C 0.629 175.389 174.700 0.099 0.000 0.975 162 T CA -0.376 61.715 62.100 -0.015 0.000 0.966 162 T CB 0.644 69.551 68.868 0.065 0.000 1.054 162 T HN 0.765 nan 8.240 nan 0.000 0.533 163 H N -1.383 117.592 119.070 -0.158 0.000 2.862 163 H HA -0.209 4.347 4.556 -0.001 0.000 0.290 163 H C 1.475 176.769 175.328 -0.057 0.000 1.211 163 H CA 0.323 56.305 56.048 -0.111 0.000 1.140 163 H CB -1.627 28.054 29.762 -0.134 0.000 1.341 163 H HN 0.861 nan 8.280 nan 0.000 0.392 164 A N 0.710 123.524 122.820 -0.010 0.000 2.070 164 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 164 A C 1.780 179.474 177.584 0.183 0.000 1.159 164 A CA 1.507 53.586 52.037 0.070 0.000 0.656 164 A CB -0.142 18.805 19.000 -0.087 0.000 0.800 164 A HN 0.374 nan 8.150 nan 0.000 0.453 165 Q N -0.438 119.409 119.800 0.078 0.000 3.159 165 Q HA 0.400 4.739 4.340 -0.001 0.000 0.280 165 Q C -0.762 175.353 176.000 0.192 0.000 1.403 165 Q CA 0.060 55.901 55.803 0.065 0.000 0.957 165 Q CB -1.121 27.627 28.738 0.017 0.000 1.729 165 Q HN 0.496 nan 8.270 nan 0.000 0.551 166 F N 0.395 120.397 119.950 0.086 0.000 2.546 166 F HA 0.569 5.094 4.527 -0.002 0.000 0.320 166 F C -0.587 175.260 175.800 0.079 0.000 1.076 166 F CA -1.055 56.992 58.000 0.078 0.000 0.928 166 F CB 1.800 40.837 39.000 0.062 0.000 1.189 166 F HN 0.128 nan 8.300 nan 0.000 0.465 167 S N 6.410 121.650 115.700 -0.766 0.000 2.520 167 S HA 0.494 4.964 4.470 -0.001 0.000 0.324 167 S C -2.680 171.191 174.600 -1.215 0.000 1.069 167 S CA -1.660 56.142 58.200 -0.664 0.000 1.121 167 S CB 0.581 63.570 63.200 -0.352 0.000 0.971 167 S HN 0.353 nan 8.310 nan 0.000 0.463 168 P HA 0.199 nan 4.420 nan 0.000 0.268 168 P C -2.297 174.788 177.300 -0.359 0.000 1.204 168 P CA -0.887 61.762 63.100 -0.752 0.000 0.768 168 P CB 0.063 31.591 31.700 -0.287 0.000 0.842 169 P HA 0.012 nan 4.420 nan 0.000 0.273 169 P C -0.313 176.963 177.300 -0.041 0.000 1.250 169 P CA 0.232 63.276 63.100 -0.094 0.000 0.793 169 P CB 0.317 31.989 31.700 -0.047 0.000 1.011 170 D N -1.034 119.346 120.400 -0.033 0.000 2.983 170 D HA -0.166 4.473 4.640 -0.001 0.000 0.225 170 D C 1.069 177.365 176.300 -0.008 0.000 1.174 170 D CA 1.959 55.951 54.000 -0.013 0.000 0.831 170 D CB -2.022 38.781 40.800 0.006 0.000 1.104 170 D HN 0.835 nan 8.370 nan 0.000 0.421 171 G N -0.795 107.989 108.800 -0.027 0.000 2.258 171 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.274 171 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.274 171 G C 0.215 175.119 174.900 0.007 0.000 1.021 171 G CA 0.406 45.495 45.100 -0.020 0.000 0.798 171 G HN 0.557 nan 8.290 nan 0.000 0.507 172 L N 0.955 122.192 121.223 0.024 0.000 2.410 172 L HA 0.519 4.859 4.340 -0.001 0.000 0.273 172 L C -1.574 175.351 176.870 0.091 0.000 1.152 172 L CA -1.785 53.100 54.840 0.075 0.000 0.855 172 L CB 0.329 42.470 42.059 0.136 0.000 1.129 172 L HN -0.066 nan 8.230 nan 0.000 0.463 173 P HA -0.060 nan 4.420 nan 0.000 0.264 173 P C -0.083 177.343 177.300 0.210 0.000 1.193 173 P CA 0.289 63.469 63.100 0.133 0.000 0.763 173 P CB 0.208 31.976 31.700 0.113 0.000 0.810 174 Y N 4.055 124.404 120.300 0.081 0.000 2.062 174 Y HA -0.367 4.182 4.550 -0.002 0.000 0.276 174 Y C 1.673 177.715 175.900 0.237 0.000 1.189 174 Y CA 2.198 60.374 58.100 0.127 0.000 1.130 174 Y CB -0.550 37.940 38.460 0.050 0.000 0.959 174 Y HN 0.356 nan 8.280 nan 0.000 0.499 175 D N -0.169 120.398 120.400 0.279 0.000 2.149 175 D HA -0.202 4.438 4.640 -0.001 0.000 0.198 175 D C 2.110 178.517 176.300 0.178 0.000 0.990 175 D CA 1.698 55.835 54.000 0.228 0.000 0.839 175 D CB -0.341 40.581 40.800 0.203 0.000 0.948 175 D HN 0.650 nan 8.370 nan 0.000 0.460 176 E N -0.838 119.456 120.200 0.157 0.000 2.072 176 E HA -0.140 4.210 4.350 -0.001 0.000 0.190 176 E C 1.932 178.602 176.600 0.118 0.000 0.982 176 E CA 0.298 56.764 56.400 0.111 0.000 0.803 176 E CB -0.161 29.602 29.700 0.106 0.000 0.755 176 E HN 0.223 nan 8.360 nan 0.000 0.453 177 F N 0.463 120.445 119.950 0.053 0.000 2.102 177 F HA -0.205 4.320 4.527 -0.002 0.000 0.298 177 F C 1.937 177.772 175.800 0.060 0.000 1.105 177 F CA 1.508 59.553 58.000 0.075 0.000 1.239 177 F CB -0.372 38.710 39.000 0.135 0.000 0.991 177 F HN 0.131 nan 8.300 nan 0.000 0.474 178 F N 0.395 120.349 119.950 0.007 0.000 2.126 178 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 178 F C 2.729 178.450 175.800 -0.131 0.000 1.096 178 F CA 1.707 59.642 58.000 -0.108 0.000 1.255 178 F CB -1.302 37.581 39.000 -0.194 0.000 0.997 178 F HN 0.101 nan 8.300 nan 0.000 0.479 179 S N 0.132 115.693 115.700 -0.232 0.000 2.348 179 S HA -0.182 4.288 4.470 -0.001 0.000 0.221 179 S C 2.229 176.653 174.600 -0.294 0.000 1.033 179 S CA 1.404 59.416 58.200 -0.313 0.000 1.010 179 S CB -0.325 62.794 63.200 -0.135 0.000 0.891 179 S HN 0.320 nan 8.310 nan 0.000 0.442 180 K N 1.056 121.312 120.400 -0.240 0.000 2.032 180 K HA -0.072 4.247 4.320 -0.001 0.000 0.209 180 K C 2.373 178.790 176.600 -0.305 0.000 1.048 180 K CA 1.411 57.553 56.287 -0.241 0.000 0.927 180 K CB -0.747 31.619 32.500 -0.223 0.000 0.712 180 K HN 0.288 nan 8.250 nan 0.000 0.441 181 R N 1.538 121.779 120.500 -0.432 0.000 2.080 181 R HA -0.064 4.275 4.340 -0.001 0.000 0.236 181 R C 2.284 178.419 176.300 -0.276 0.000 1.137 181 R CA 2.173 58.036 56.100 -0.395 0.000 0.943 181 R CB -0.795 29.218 30.300 -0.479 0.000 0.846 181 R HN 0.119 nan 8.270 nan 0.000 0.431 182 S N 0.440 115.935 115.700 -0.341 0.000 2.359 182 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 182 S C 1.758 176.213 174.600 -0.241 0.000 1.035 182 S CA 1.521 59.530 58.200 -0.319 0.000 1.018 182 S CB -0.388 62.488 63.200 -0.540 0.000 0.876 182 S HN 0.342 nan 8.310 nan 0.000 0.448 183 E N 1.471 121.526 120.200 -0.242 0.000 2.077 183 E HA -0.022 4.328 4.350 -0.001 0.000 0.193 183 E C 2.184 178.689 176.600 -0.158 0.000 0.989 183 E CA 1.168 57.458 56.400 -0.183 0.000 0.800 183 E CB -0.533 29.069 29.700 -0.164 0.000 0.746 183 E HN 0.465 nan 8.360 nan 0.000 0.452 184 A N 0.090 122.814 122.820 -0.160 0.000 1.902 184 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 184 A C 2.133 179.642 177.584 -0.125 0.000 1.181 184 A CA 1.318 53.276 52.037 -0.132 0.000 0.623 184 A CB -0.548 18.373 19.000 -0.132 0.000 0.818 184 A HN 0.297 nan 8.150 nan 0.000 0.443 185 L N -0.435 120.708 121.223 -0.133 0.000 2.095 185 L HA 0.047 4.386 4.340 -0.001 0.000 0.204 185 L C 2.221 178.993 176.870 -0.163 0.000 1.080 185 L CA 1.390 56.159 54.840 -0.119 0.000 0.759 185 L CB -0.474 41.535 42.059 -0.084 0.000 0.914 185 L HN 0.375 nan 8.230 nan 0.000 0.439 186 L N -0.743 120.375 121.223 -0.174 0.000 2.131 186 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 186 L C 2.611 179.357 176.870 -0.207 0.000 1.092 186 L CA 1.529 56.247 54.840 -0.204 0.000 0.759 186 L CB -0.539 41.416 42.059 -0.174 0.000 0.903 186 L HN 0.487 nan 8.230 nan 0.000 0.435 187 Q N 0.312 120.013 119.800 -0.166 0.000 2.002 187 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 187 Q C 2.283 178.189 176.000 -0.157 0.000 0.988 187 Q CA 2.979 58.694 55.803 -0.147 0.000 0.843 187 Q CB -0.125 28.543 28.738 -0.117 0.000 0.908 187 Q HN 0.481 nan 8.270 nan 0.000 0.420 188 V N -1.973 117.856 119.914 -0.143 0.000 2.407 188 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 188 V C 2.220 178.205 176.094 -0.181 0.000 1.055 188 V CA 1.613 63.835 62.300 -0.130 0.000 1.049 188 V CB -0.926 30.844 31.823 -0.089 0.000 0.662 188 V HN 0.252 nan 8.190 nan 0.000 0.455 189 V N 0.651 120.407 119.914 -0.263 0.000 2.295 189 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 189 V C 2.962 178.760 176.094 -0.494 0.000 1.049 189 V CA 2.631 64.680 62.300 -0.419 0.000 1.024 189 V CB -0.888 30.577 31.823 -0.597 0.000 0.648 189 V HN 0.462 nan 8.190 nan 0.000 0.447 190 R N -0.096 120.152 120.500 -0.421 0.000 2.105 190 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 190 R C 2.666 178.798 176.300 -0.279 0.000 1.135 190 R CA 1.658 57.527 56.100 -0.384 0.000 0.967 190 R CB -0.487 29.652 30.300 -0.268 0.000 0.861 190 R HN 0.524 nan 8.270 nan 0.000 0.442 191 S N -0.343 115.232 115.700 -0.209 0.000 2.357 191 S HA -0.064 4.406 4.470 -0.001 0.000 0.221 191 S C 2.096 176.622 174.600 -0.124 0.000 1.031 191 S CA 1.267 59.383 58.200 -0.141 0.000 0.982 191 S CB -0.318 62.818 63.200 -0.107 0.000 0.853 191 S HN 0.488 nan 8.310 nan 0.000 0.458 192 G N 0.660 109.380 108.800 -0.134 0.000 2.442 192 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.219 192 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.219 192 G C 1.454 176.319 174.900 -0.057 0.000 1.141 192 G CA 0.836 45.893 45.100 -0.072 0.000 0.763 192 G HN 0.729 nan 8.290 nan 0.000 0.554 193 A N -0.337 122.377 122.820 -0.178 0.000 2.238 193 A HA 0.467 4.786 4.320 -0.001 0.000 0.208 193 A C 1.565 179.092 177.584 -0.095 0.000 1.177 193 A CA 1.114 53.068 52.037 -0.138 0.000 0.804 193 A CB -0.205 18.392 19.000 -0.673 0.000 0.823 193 A HN 0.681 nan 8.150 nan 0.000 0.482 194 S N -1.300 114.338 115.700 -0.102 0.000 3.614 194 S HA -0.143 4.327 4.470 -0.001 0.000 0.360 194 S C 0.006 174.561 174.600 -0.075 0.000 1.023 194 S CA 0.756 58.916 58.200 -0.066 0.000 1.114 194 S CB -2.020 61.170 63.200 -0.016 0.000 0.907 194 S HN 0.553 nan 8.310 nan 0.000 0.470 195 L N 0.860 122.000 121.223 -0.138 0.000 2.312 195 L HA 0.361 4.701 4.340 -0.001 0.000 0.281 195 L C 0.763 177.577 176.870 -0.093 0.000 1.070 195 L CA -0.473 54.294 54.840 -0.122 0.000 0.805 195 L CB 0.642 42.577 42.059 -0.207 0.000 1.174 195 L HN 0.087 nan 8.230 nan 0.000 0.434 196 K N 2.670 123.036 120.400 -0.057 0.000 2.368 196 K HA 0.035 4.354 4.320 -0.001 0.000 0.282 196 K C 1.004 177.572 176.600 -0.054 0.000 1.035 196 K CA -0.291 55.968 56.287 -0.046 0.000 0.973 196 K CB 0.971 33.455 32.500 -0.026 0.000 0.957 196 K HN 0.520 nan 8.250 nan 0.000 0.474 197 K N 1.941 122.308 120.400 -0.055 0.000 2.218 197 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 197 K C 0.242 176.816 176.600 -0.042 0.000 1.046 197 K CA 1.611 57.864 56.287 -0.057 0.000 0.933 197 K CB 0.119 32.587 32.500 -0.053 0.000 0.728 197 K HN 0.476 nan 8.250 nan 0.000 0.454 198 D N 1.107 121.489 120.400 -0.031 0.000 2.327 198 D HA 0.086 4.726 4.640 -0.001 0.000 0.205 198 D C 0.381 176.672 176.300 -0.015 0.000 0.989 198 D CA 0.427 54.414 54.000 -0.021 0.000 0.873 198 D CB 0.196 40.986 40.800 -0.016 0.000 0.955 198 D HN 0.361 nan 8.370 nan 0.000 0.515 199 A N 1.546 124.357 122.820 -0.015 0.000 2.511 199 A HA -0.030 4.289 4.320 -0.001 0.000 0.242 199 A C 1.407 178.992 177.584 0.000 0.000 1.069 199 A CA -0.071 51.964 52.037 -0.004 0.000 0.763 199 A CB 0.519 19.519 19.000 -0.001 0.000 1.001 199 A HN -0.061 nan 8.150 nan 0.000 0.498 200 Q N 1.775 121.582 119.800 0.012 0.000 2.248 200 Q HA -0.234 4.105 4.340 -0.001 0.000 0.208 200 Q C 2.275 178.293 176.000 0.030 0.000 0.984 200 Q CA 1.777 57.591 55.803 0.019 0.000 0.875 200 Q CB -0.565 28.189 28.738 0.026 0.000 0.910 200 Q HN 0.935 nan 8.270 nan 0.000 0.433 201 A N 0.140 122.984 122.820 0.039 0.000 2.015 201 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 201 A C 2.343 179.945 177.584 0.031 0.000 1.163 201 A CA 1.416 53.495 52.037 0.070 0.000 0.646 201 A CB -0.225 18.835 19.000 0.100 0.000 0.806 201 A HN 0.275 nan 8.150 nan 0.000 0.448 202 S N -0.251 115.433 115.700 -0.026 0.000 2.481 202 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 202 S C 0.803 175.366 174.600 -0.061 0.000 0.996 202 S CA 0.707 58.856 58.200 -0.084 0.000 0.942 202 S CB -0.278 62.865 63.200 -0.096 0.000 0.768 202 S HN 0.641 nan 8.310 nan 0.000 0.520 203 D N 1.822 122.210 120.400 -0.019 0.000 2.671 203 D HA 0.143 4.782 4.640 -0.001 0.000 0.228 203 D C -0.494 175.814 176.300 0.015 0.000 1.102 203 D CA -0.039 53.956 54.000 -0.008 0.000 1.044 203 D CB -0.614 40.189 40.800 0.004 0.000 1.113 203 D HN 0.259 nan 8.370 nan 0.000 0.480 204 I N 3.352 123.924 120.570 0.004 0.000 2.416 204 I HA 0.221 4.390 4.170 -0.001 0.000 0.288 204 I C -1.563 174.581 176.117 0.044 0.000 1.051 204 I CA -1.772 59.554 61.300 0.043 0.000 1.375 204 I CB 0.917 38.937 38.000 0.035 0.000 1.407 204 I HN 0.166 nan 8.210 nan 0.000 0.516 205 P HA 0.196 nan 4.420 nan 0.000 0.274 205 P C -0.844 176.528 177.300 0.121 0.000 1.231 205 P CA -0.194 62.963 63.100 0.095 0.000 0.790 205 P CB 1.423 33.184 31.700 0.102 0.000 0.951 206 V N 2.780 122.786 119.914 0.153 0.000 2.540 206 V HA 0.424 4.544 4.120 -0.001 0.000 0.302 206 V C 0.527 176.815 176.094 0.323 0.000 1.035 206 V CA -0.717 61.706 62.300 0.206 0.000 0.873 206 V CB 1.826 33.732 31.823 0.139 0.000 0.992 206 V HN 0.518 nan 8.190 nan 0.000 0.428 207 V N 2.944 123.035 119.914 0.295 0.000 2.960 207 V HA 0.735 4.855 4.120 -0.001 0.000 0.315 207 V C -0.712 175.492 176.094 0.184 0.000 1.087 207 V CA -0.952 61.523 62.300 0.291 0.000 0.982 207 V CB 2.063 34.065 31.823 0.299 0.000 1.039 207 V HN 0.648 nan 8.190 nan 0.000 0.437 208 L N 2.956 124.214 121.223 0.060 0.000 2.325 208 L HA 0.680 5.019 4.340 -0.001 0.000 0.278 208 L C -0.622 176.127 176.870 -0.200 0.000 1.023 208 L CA -0.459 54.322 54.840 -0.097 0.000 0.811 208 L CB 1.801 43.707 42.059 -0.256 0.000 1.249 208 L HN 0.572 nan 8.230 nan 0.000 0.431 209 I N 2.057 122.385 120.570 -0.403 0.000 2.619 209 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 209 I C -0.987 174.551 176.117 -0.966 0.000 1.100 209 I CA -0.534 60.182 61.300 -0.973 0.000 1.043 209 I CB 2.495 40.123 38.000 -0.620 0.000 1.239 209 I HN 0.474 nan 8.210 nan 0.000 0.420 210 E N 4.046 123.352 120.200 -1.490 0.000 2.402 210 E HA 0.324 4.674 4.350 -0.001 0.000 0.244 210 E C -0.514 175.904 176.600 -0.304 0.000 0.945 210 E CA -0.270 55.749 56.400 -0.635 0.000 0.774 210 E CB 0.750 30.248 29.700 -0.336 0.000 1.296 210 E HN 0.517 nan 8.360 nan 0.000 0.414 211 N N 1.445 120.018 118.700 -0.213 0.000 2.494 211 N HA -0.049 4.691 4.740 -0.001 0.000 0.182 211 N C 0.399 175.936 175.510 0.045 0.000 1.076 211 N CA 0.231 53.293 53.050 0.020 0.000 0.908 211 N CB 0.276 38.738 38.487 -0.042 0.000 0.967 211 N HN 0.318 nan 8.380 nan 0.000 0.449 212 S N -0.486 115.198 115.700 -0.026 0.000 2.563 212 S HA 0.114 4.583 4.470 -0.001 0.000 0.284 212 S C 1.457 176.092 174.600 0.057 0.000 1.331 212 S CA -0.317 57.878 58.200 -0.008 0.000 1.047 212 S CB 0.882 64.059 63.200 -0.038 0.000 0.859 212 S HN 0.369 nan 8.310 nan 0.000 0.514 213 G N 2.979 111.806 108.800 0.045 0.000 2.813 213 G HA2 0.017 3.977 3.960 -0.001 0.000 0.209 213 G HA3 0.017 3.977 3.960 -0.001 0.000 0.209 213 G C 1.166 176.096 174.900 0.049 0.000 1.150 213 G CA -0.244 44.890 45.100 0.058 0.000 0.785 213 G HN 0.770 nan 8.290 nan 0.000 0.535 214 R N -0.577 119.945 120.500 0.037 0.000 2.317 214 R HA 0.150 4.489 4.340 -0.001 0.000 0.208 214 R C 0.550 176.872 176.300 0.036 0.000 0.914 214 R CA -0.407 55.711 56.100 0.030 0.000 1.060 214 R CB -0.225 30.087 30.300 0.020 0.000 1.015 214 R HN 0.264 nan 8.270 nan 0.000 0.498 215 C N 2.779 122.115 119.300 0.058 0.000 2.596 215 C HA 0.040 4.499 4.460 -0.001 0.000 0.414 215 C C 0.545 175.572 174.990 0.062 0.000 1.396 215 C CA -0.759 58.304 59.018 0.075 0.000 1.698 215 C CB -0.679 27.156 27.740 0.159 0.000 2.572 215 C HN 0.446 nan 8.230 nan 0.000 0.604 216 N N 4.003 122.726 118.700 0.039 0.000 2.340 216 N HA 0.248 4.988 4.740 -0.001 0.000 0.236 216 N C -0.523 175.005 175.510 0.030 0.000 1.296 216 N CA 0.508 53.571 53.050 0.020 0.000 0.896 216 N CB 0.405 38.889 38.487 -0.006 0.000 1.127 216 N HN 0.671 nan 8.380 nan 0.000 0.442 217 K N 0.204 120.612 120.400 0.013 0.000 2.482 217 K HA 0.297 4.616 4.320 -0.001 0.000 0.257 217 K C -0.454 176.143 176.600 -0.004 0.000 0.969 217 K CA -0.879 55.412 56.287 0.007 0.000 0.842 217 K CB 1.330 33.834 32.500 0.006 0.000 1.359 217 K HN 0.590 nan 8.250 nan 0.000 0.441 218 N N -0.565 118.129 118.700 -0.010 0.000 2.418 218 N HA 0.099 4.838 4.740 -0.001 0.000 0.283 218 N C -0.017 175.485 175.510 -0.013 0.000 1.267 218 N CA -0.361 52.681 53.050 -0.013 0.000 0.975 218 N CB 0.238 38.715 38.487 -0.016 0.000 1.167 218 N HN 0.377 nan 8.380 nan 0.000 0.581 219 D N -1.307 119.086 120.400 -0.013 0.000 2.350 219 D HA -0.031 4.608 4.640 -0.001 0.000 0.216 219 D C 0.334 176.626 176.300 -0.013 0.000 0.968 219 D CA 0.928 54.921 54.000 -0.011 0.000 0.894 219 D CB -0.240 40.554 40.800 -0.011 0.000 0.909 219 D HN 0.458 nan 8.370 nan 0.000 0.520 220 S N 0.097 115.787 115.700 -0.016 0.000 2.597 220 S HA -0.001 4.469 4.470 -0.001 0.000 0.224 220 S C 0.097 174.685 174.600 -0.020 0.000 0.955 220 S CA -0.270 57.919 58.200 -0.019 0.000 0.933 220 S CB 0.383 63.569 63.200 -0.024 0.000 0.788 220 S HN 0.113 nan 8.310 nan 0.000 0.488 221 D N 1.117 121.508 120.400 -0.016 0.000 3.046 221 D HA -0.141 4.499 4.640 -0.001 0.000 0.210 221 D C -0.101 176.186 176.300 -0.021 0.000 1.124 221 D CA 0.971 54.963 54.000 -0.013 0.000 0.986 221 D CB -0.964 39.831 40.800 -0.008 0.000 1.118 221 D HN 0.545 nan 8.370 nan 0.000 0.416 222 E N 0.670 120.848 120.200 -0.036 0.000 2.366 222 E HA 0.207 4.557 4.350 -0.001 0.000 0.266 222 E C 0.317 176.882 176.600 -0.058 0.000 1.051 222 E CA -0.189 56.170 56.400 -0.069 0.000 0.884 222 E CB 0.895 30.545 29.700 -0.083 0.000 1.006 222 E HN 0.062 nan 8.360 nan 0.000 0.417 223 K N 2.083 122.424 120.400 -0.098 0.000 2.349 223 K HA 0.140 4.459 4.320 -0.001 0.000 0.289 223 K C -0.122 176.503 176.600 0.041 0.000 1.064 223 K CA -0.301 55.978 56.287 -0.013 0.000 0.947 223 K CB 0.289 32.788 32.500 -0.001 0.000 1.007 223 K HN 0.262 nan 8.250 nan 0.000 0.478 224 V N 1.181 121.142 119.914 0.078 0.000 2.994 224 V HA 0.531 4.651 4.120 -0.001 0.000 0.318 224 V C -0.008 176.144 176.094 0.097 0.000 1.085 224 V CA -1.255 61.095 62.300 0.082 0.000 0.998 224 V CB 1.051 32.883 31.823 0.015 0.000 1.063 224 V HN 0.540 nan 8.190 nan 0.000 0.447 225 L N 1.568 122.824 121.223 0.055 0.000 2.416 225 L HA 0.488 4.827 4.340 -0.001 0.000 0.263 225 L C -1.601 175.156 176.870 -0.187 0.000 1.065 225 L CA -1.798 53.017 54.840 -0.043 0.000 0.798 225 L CB 1.232 43.278 42.059 -0.021 0.000 1.267 225 L HN 0.380 nan 8.230 nan 0.000 0.467 226 P HA -0.122 nan 4.420 nan 0.000 0.223 226 P C 0.365 177.413 177.300 -0.420 0.000 1.144 226 P CA 0.986 63.736 63.100 -0.584 0.000 0.783 226 P CB -0.047 30.929 31.700 -1.207 0.000 0.771 227 N N -1.414 117.115 118.700 -0.286 0.000 2.322 227 N HA 0.110 4.849 4.740 -0.001 0.000 0.194 227 N C 1.002 176.485 175.510 -0.044 0.000 1.126 227 N CA 0.440 53.451 53.050 -0.064 0.000 0.845 227 N CB -1.061 37.475 38.487 0.082 0.000 0.976 227 N HN 0.040 nan 8.380 nan 0.000 0.475 228 G N 0.165 108.925 108.800 -0.067 0.000 2.198 228 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.257 228 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.257 228 G C -0.443 174.447 174.900 -0.018 0.000 1.042 228 G CA 0.287 45.365 45.100 -0.036 0.000 0.791 228 G HN 0.433 nan 8.290 nan 0.000 0.502 229 I N 0.386 120.948 120.570 -0.014 0.000 2.474 229 I HA 0.598 4.768 4.170 -0.001 0.000 0.294 229 I C 0.746 176.885 176.117 0.037 0.000 1.005 229 I CA -0.949 60.347 61.300 -0.006 0.000 1.113 229 I CB 2.078 40.041 38.000 -0.061 0.000 1.289 229 I HN 0.227 nan 8.210 nan 0.000 0.436 230 A N 7.157 129.990 122.820 0.022 0.000 2.457 230 A HA 0.084 4.403 4.320 -0.001 0.000 0.298 230 A C 0.987 178.592 177.584 0.036 0.000 1.288 230 A CA -0.505 51.523 52.037 -0.014 0.000 0.956 230 A CB -0.262 18.695 19.000 -0.071 0.000 1.135 230 A HN 1.016 nan 8.150 nan 0.000 0.535 231 W N 3.573 124.857 121.300 -0.027 0.000 2.402 231 W HA -0.158 4.502 4.660 0.001 0.000 0.286 231 W C 0.742 177.270 176.519 0.015 0.000 1.221 231 W CA 1.017 58.365 57.345 0.004 0.000 1.257 231 W CB -0.660 28.792 29.460 -0.013 0.000 1.120 231 W HN 0.573 nan 8.180 nan 0.000 0.551 232 I N 1.864 122.000 120.570 -0.724 0.000 2.163 232 I HA -0.203 3.967 4.170 -0.001 0.000 0.240 232 I C -0.359 175.556 176.117 -0.336 0.000 1.081 232 I CA 1.385 62.207 61.300 -0.796 0.000 1.353 232 I CB -1.998 35.286 38.000 -1.192 0.000 1.054 232 I HN -0.169 nan 8.210 nan 0.000 0.407 233 P HA -0.186 nan 4.420 nan 0.000 0.216 233 P C 1.483 178.766 177.300 -0.029 0.000 1.153 233 P CA 1.559 64.576 63.100 -0.138 0.000 0.848 233 P CB -0.083 31.554 31.700 -0.106 0.000 0.787 234 H N -0.600 118.451 119.070 -0.032 0.000 2.352 234 H HA -0.135 4.418 4.556 -0.005 0.000 0.299 234 H C 1.800 177.167 175.328 0.066 0.000 1.097 234 H CA 1.352 57.421 56.048 0.036 0.000 1.311 234 H CB -0.858 28.952 29.762 0.081 0.000 1.377 234 H HN -0.109 nan 8.280 nan 0.000 0.504 235 L N -0.071 121.252 121.223 0.166 0.000 2.012 235 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 235 L C 2.205 179.103 176.870 0.048 0.000 1.073 235 L CA 1.574 56.507 54.840 0.153 0.000 0.748 235 L CB -0.782 41.439 42.059 0.270 0.000 0.891 235 L HN 0.250 nan 8.230 nan 0.000 0.431 236 V N -0.259 119.661 119.914 0.011 0.000 2.515 236 V HA -0.280 3.839 4.120 -0.001 0.000 0.250 236 V C 2.553 178.627 176.094 -0.033 0.000 1.058 236 V CA 1.806 64.112 62.300 0.009 0.000 1.064 236 V CB -0.800 31.020 31.823 -0.004 0.000 0.675 236 V HN 0.676 nan 8.190 nan 0.000 0.461 237 Q N 0.202 119.954 119.800 -0.080 0.000 2.050 237 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 237 Q C 2.253 178.186 176.000 -0.111 0.000 0.980 237 Q CA 2.392 58.130 55.803 -0.107 0.000 0.840 237 Q CB -0.217 28.430 28.738 -0.152 0.000 0.898 237 Q HN 0.626 nan 8.270 nan 0.000 0.424 238 T N 1.372 115.833 114.554 -0.155 0.000 2.746 238 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 238 T C 1.826 176.515 174.700 -0.018 0.000 1.039 238 T CA 1.410 63.451 62.100 -0.098 0.000 1.142 238 T CB -0.207 68.608 68.868 -0.088 0.000 0.866 238 T HN 0.284 nan 8.240 nan 0.000 0.444 239 I N 1.201 121.775 120.570 0.006 0.000 2.208 239 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 239 I C 2.703 178.834 176.117 0.023 0.000 1.097 239 I CA 1.180 62.502 61.300 0.036 0.000 1.363 239 I CB -0.699 37.338 38.000 0.063 0.000 1.051 239 I HN 0.253 nan 8.210 nan 0.000 0.413 240 T N 0.184 114.736 114.554 -0.003 0.000 2.746 240 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 240 T C 1.726 176.421 174.700 -0.008 0.000 1.039 240 T CA 1.377 63.466 62.100 -0.018 0.000 1.142 240 T CB -0.236 68.601 68.868 -0.052 0.000 0.866 240 T HN 0.437 nan 8.240 nan 0.000 0.444 241 E N 0.510 120.702 120.200 -0.014 0.000 2.072 241 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 241 E C 2.351 178.959 176.600 0.013 0.000 0.985 241 E CA 0.857 57.254 56.400 -0.005 0.000 0.801 241 E CB -0.219 29.473 29.700 -0.013 0.000 0.750 241 E HN 0.253 nan 8.360 nan 0.000 0.452 242 V N 1.482 121.408 119.914 0.020 0.000 2.358 242 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 242 V C 2.348 178.462 176.094 0.034 0.000 1.047 242 V CA 1.790 64.110 62.300 0.034 0.000 1.035 242 V CB -0.669 31.180 31.823 0.044 0.000 0.658 242 V HN 0.312 nan 8.190 nan 0.000 0.452 243 A N -0.286 122.555 122.820 0.036 0.000 1.933 243 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 243 A C 2.003 179.609 177.584 0.037 0.000 1.175 243 A CA 1.486 53.549 52.037 0.043 0.000 0.628 243 A CB -0.480 18.556 19.000 0.060 0.000 0.814 243 A HN 0.527 nan 8.150 nan 0.000 0.444 244 L N 0.859 122.099 121.223 0.028 0.000 2.627 244 L HA 0.045 4.385 4.340 -0.001 0.000 0.232 244 L C 0.811 177.694 176.870 0.022 0.000 1.150 244 L CA -0.305 54.549 54.840 0.023 0.000 0.917 244 L CB -0.967 41.100 42.059 0.013 0.000 1.104 244 L HN 0.590 nan 8.230 nan 0.000 0.445 245 N N -0.696 118.019 118.700 0.025 0.000 2.424 245 N HA -0.014 4.725 4.740 -0.001 0.000 0.257 245 N C 0.756 176.281 175.510 0.026 0.000 1.250 245 N CA -0.597 52.468 53.050 0.025 0.000 0.946 245 N CB 0.914 39.419 38.487 0.030 0.000 1.175 245 N HN -0.188 nan 8.380 nan 0.000 0.477 246 K N 0.665 121.079 120.400 0.024 0.000 2.442 246 K HA 0.032 4.352 4.320 -0.001 0.000 0.198 246 K C -0.041 176.574 176.600 0.026 0.000 1.044 246 K CA 0.445 56.745 56.287 0.023 0.000 0.948 246 K CB -0.377 32.135 32.500 0.021 0.000 0.762 246 K HN 0.499 nan 8.250 nan 0.000 0.472 247 S N 1.518 117.236 115.700 0.031 0.000 2.584 247 S HA 0.057 4.527 4.470 -0.001 0.000 0.270 247 S C -0.260 174.359 174.600 0.031 0.000 1.346 247 S CA -0.520 57.700 58.200 0.034 0.000 1.018 247 S CB 0.539 63.764 63.200 0.041 0.000 0.899 247 S HN 0.190 nan 8.310 nan 0.000 0.542 248 E N 1.407 121.627 120.200 0.032 0.000 2.313 248 E HA 0.280 4.629 4.350 -0.001 0.000 0.272 248 E C -0.030 176.588 176.600 0.030 0.000 1.038 248 E CA -0.189 56.229 56.400 0.031 0.000 0.863 248 E CB 1.193 30.913 29.700 0.034 0.000 1.060 248 E HN 0.439 nan 8.360 nan 0.000 0.402 249 S N 1.340 117.058 115.700 0.029 0.000 2.608 249 S HA 0.244 4.713 4.470 -0.001 0.000 0.261 249 S C 0.487 175.110 174.600 0.038 0.000 1.314 249 S CA -0.507 57.707 58.200 0.024 0.000 0.992 249 S CB 0.400 63.615 63.200 0.025 0.000 0.935 249 S HN 0.293 nan 8.310 nan 0.000 0.564 250 I N 2.751 123.331 120.570 0.017 0.000 2.306 250 I HA 0.239 4.409 4.170 -0.001 0.000 0.288 250 I C -0.394 175.769 176.117 0.077 0.000 1.036 250 I CA -0.473 60.844 61.300 0.028 0.000 1.221 250 I CB -0.195 37.777 38.000 -0.047 0.000 1.385 250 I HN 0.469 nan 8.210 nan 0.000 0.472 251 F N 8.077 128.013 119.950 -0.023 0.000 2.445 251 F HA 0.345 4.872 4.527 -0.001 0.000 0.359 251 F C -0.100 175.700 175.800 -0.000 0.000 1.101 251 F CA -0.544 57.443 58.000 -0.022 0.000 1.177 251 F CB 0.829 39.820 39.000 -0.015 0.000 1.110 251 F HN 0.133 nan 8.300 nan 0.000 0.522 252 V N 7.065 126.642 119.914 -0.561 0.000 2.383 252 V HA 0.351 4.471 4.120 -0.001 0.000 0.275 252 V C -0.568 175.057 176.094 -0.782 0.000 1.036 252 V CA -0.455 61.565 62.300 -0.468 0.000 0.889 252 V CB 0.977 32.696 31.823 -0.173 0.000 0.985 252 V HN 0.792 nan 8.190 nan 0.000 0.459 253 D N 3.623 123.693 120.400 -0.550 0.000 2.579 253 D HA 0.336 4.975 4.640 -0.001 0.000 0.257 253 D C 0.542 176.740 176.300 -0.170 0.000 1.176 253 D CA -0.906 52.853 54.000 -0.401 0.000 0.914 253 D CB 1.290 41.858 40.800 -0.388 0.000 1.431 253 D HN -0.015 nan 8.370 nan 0.000 0.454 254 K N 0.134 120.474 120.400 -0.101 0.000 2.074 254 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 254 K C 1.321 177.897 176.600 -0.040 0.000 1.048 254 K CA 1.338 57.592 56.287 -0.055 0.000 0.926 254 K CB -0.562 31.918 32.500 -0.033 0.000 0.713 254 K HN 0.429 nan 8.250 nan 0.000 0.444 255 N N 1.062 119.745 118.700 -0.028 0.000 2.069 255 N HA -0.187 4.553 4.740 -0.001 0.000 0.191 255 N C 1.661 177.164 175.510 -0.012 0.000 1.031 255 N CA 0.963 54.009 53.050 -0.006 0.000 0.852 255 N CB -0.348 38.151 38.487 0.020 0.000 1.018 255 N HN 0.040 nan 8.380 nan 0.000 0.423 256 L N 0.622 121.829 121.223 -0.027 0.000 2.012 256 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 256 L C 1.713 178.570 176.870 -0.022 0.000 1.073 256 L CA 1.499 56.330 54.840 -0.016 0.000 0.748 256 L CB -0.552 41.490 42.059 -0.029 0.000 0.891 256 L HN 0.173 nan 8.230 nan 0.000 0.431 257 I N -0.042 120.503 120.570 -0.041 0.000 2.208 257 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 257 I C 2.188 178.280 176.117 -0.043 0.000 1.097 257 I CA 1.377 62.645 61.300 -0.053 0.000 1.363 257 I CB -1.442 36.524 38.000 -0.057 0.000 1.051 257 I HN 0.370 nan 8.210 nan 0.000 0.413 258 D N 1.113 121.495 120.400 -0.030 0.000 2.077 258 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 258 D C 2.121 178.413 176.300 -0.015 0.000 0.986 258 D CA 1.115 55.102 54.000 -0.021 0.000 0.829 258 D CB -0.219 40.573 40.800 -0.014 0.000 0.983 258 D HN 0.327 nan 8.370 nan 0.000 0.453 259 K N 0.122 120.518 120.400 -0.008 0.000 2.160 259 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 259 K C 2.000 178.599 176.600 -0.003 0.000 1.047 259 K CA 0.647 56.934 56.287 -0.000 0.000 0.930 259 K CB -0.039 32.467 32.500 0.009 0.000 0.720 259 K HN 0.038 nan 8.250 nan 0.000 0.450 260 L N 0.082 121.298 121.223 -0.012 0.000 2.179 260 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 260 L C 2.243 179.099 176.870 -0.024 0.000 1.096 260 L CA 1.317 56.147 54.840 -0.017 0.000 0.779 260 L CB -0.584 41.455 42.059 -0.034 0.000 0.922 260 L HN 0.094 nan 8.230 nan 0.000 0.443 261 A N -0.760 122.042 122.820 -0.030 0.000 2.014 261 A HA 0.004 4.324 4.320 -0.001 0.000 0.218 261 A C 2.476 180.051 177.584 -0.016 0.000 1.163 261 A CA 1.219 53.239 52.037 -0.028 0.000 0.652 261 A CB -0.658 18.323 19.000 -0.032 0.000 0.808 261 A HN 0.334 nan 8.150 nan 0.000 0.449 262 A N 0.377 123.191 122.820 -0.011 0.000 1.908 262 A HA 0.264 4.583 4.320 -0.001 0.000 0.218 262 A C 1.670 179.252 177.584 -0.002 0.000 1.181 262 A CA 1.163 53.197 52.037 -0.005 0.000 0.627 262 A CB -1.103 17.896 19.000 -0.002 0.000 0.818 262 A HN 1.234 nan 8.150 nan 0.000 0.445 263 A N 0.873 123.692 122.820 -0.001 0.000 2.513 263 A HA 0.350 4.669 4.320 -0.001 0.000 0.274 263 A C 0.136 177.721 177.584 0.001 0.000 1.115 263 A CA 0.174 52.212 52.037 0.003 0.000 0.792 263 A CB -0.413 18.590 19.000 0.006 0.000 1.053 263 A HN 0.491 nan 8.150 nan 0.000 0.515 264 D N 0.000 120.401 120.400 0.002 0.000 6.856 264 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 264 D CA 0.000 54.001 54.000 0.002 0.000 0.868 264 D CB 0.000 40.801 40.800 0.001 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683