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 2j5q_1_B DATA FIRST_RESID 22 DATA SEQUENCE TKVSVVGAGT VGAAAGYNIA LRDIADEVVF VDDKEDDTVG QAADTNHGIA DATA SEQUENCE YDSNTRVRQG XXGYEDTAGS DVVVITAGIX XXXXXQTRID LAGDNAPIME DATA SEQUENCE DIQSSLDEHN DYISLTTSNP VDLLNRHLYE AGDRSREQVI GFGGRLDSAR DATA SEQUENCE FRYVLSEEFD APVQNVEGTI LGEHGDAQVP VFSKVRVDTD PXXXXXXEFS DATA SEQUENCE GDEKEQLLGD LQESAMDVIE RKGATEWGPA RGVAHMVEAI LHDTGEVLPA DATA SEQUENCE SVKLEGEFGX HEDTAFGVPV RLGSNGVEXE IVEWDLDDYE QDLMADAAEK DATA SEQUENCE LSDQYDKIS 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.693 174.700 -0.011 0.000 1.109 22 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 22 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 23 K N 2.726 123.122 120.400 -0.006 0.000 2.513 23 K HA 0.735 5.054 4.320 -0.002 0.000 0.251 23 K C -1.778 174.822 176.600 0.001 0.000 0.939 23 K CA -0.796 55.484 56.287 -0.010 0.000 0.793 23 K CB 2.502 34.994 32.500 -0.014 0.000 1.241 23 K HN 0.596 nan 8.250 nan 0.000 0.431 24 V N 2.326 122.241 119.914 0.002 0.000 2.628 24 V HA 0.495 4.613 4.120 -0.002 0.000 0.306 24 V C -0.699 175.416 176.094 0.034 0.000 1.045 24 V CA -0.635 61.678 62.300 0.022 0.000 0.905 24 V CB 2.079 33.917 31.823 0.026 0.000 0.997 24 V HN 0.857 nan 8.190 nan 0.000 0.436 25 S N 2.527 118.250 115.700 0.039 0.000 2.513 25 S HA 0.704 5.172 4.470 -0.002 0.000 0.299 25 S C -0.738 173.899 174.600 0.061 0.000 1.087 25 S CA -0.553 57.675 58.200 0.047 0.000 1.012 25 S CB 1.951 65.152 63.200 0.000 0.000 1.044 25 S HN 0.435 nan 8.310 nan 0.000 0.485 26 V N 3.276 123.241 119.914 0.086 0.000 2.378 26 V HA 0.368 4.487 4.120 -0.002 0.000 0.288 26 V C -0.556 175.514 176.094 -0.040 0.000 1.016 26 V CA -0.633 61.674 62.300 0.012 0.000 0.840 26 V CB 1.585 33.379 31.823 -0.048 0.000 0.994 26 V HN 0.699 nan 8.190 nan 0.000 0.431 27 V N 4.448 124.343 119.914 -0.031 0.000 2.304 27 V HA 0.835 4.954 4.120 -0.002 0.000 0.269 27 V C 0.634 176.703 176.094 -0.043 0.000 1.036 27 V CA 0.310 62.591 62.300 -0.032 0.000 0.840 27 V CB 0.652 32.507 31.823 0.052 0.000 1.036 27 V HN 1.200 nan 8.190 nan 0.000 0.466 28 G N 4.005 112.755 108.800 -0.084 0.000 3.305 28 G HA2 0.416 4.375 3.960 -0.002 0.000 0.649 28 G HA3 0.416 4.375 3.960 -0.002 0.000 0.649 28 G C 0.470 175.278 174.900 -0.153 0.000 1.255 28 G CA -0.397 44.652 45.100 -0.084 0.000 1.137 28 G HN 1.728 nan 8.290 nan 0.000 0.535 29 A N -0.245 122.478 122.820 -0.162 0.000 3.453 29 A HA -0.005 4.314 4.320 -0.002 0.000 0.275 29 A C 2.310 179.838 177.584 -0.093 0.000 0.956 29 A CA 3.160 55.134 52.037 -0.105 0.000 1.097 29 A CB -1.066 17.896 19.000 -0.063 0.000 0.756 29 A HN 2.611 nan 8.150 nan 0.000 0.472 30 G N -3.315 105.424 108.800 -0.102 0.000 2.528 30 G HA2 0.447 4.406 3.960 -0.002 0.000 0.289 30 G HA3 0.447 4.406 3.960 -0.002 0.000 0.289 30 G C 0.854 175.694 174.900 -0.099 0.000 1.192 30 G CA 0.609 45.658 45.100 -0.085 0.000 0.921 30 G HN 0.480 nan 8.290 nan 0.000 0.512 31 T N 0.443 114.940 114.554 -0.095 0.000 2.536 31 T HA -0.235 4.113 4.350 -0.002 0.000 0.263 31 T C 2.532 177.164 174.700 -0.113 0.000 1.115 31 T CA 1.933 63.963 62.100 -0.116 0.000 1.180 31 T CB -0.532 68.254 68.868 -0.138 0.000 0.864 31 T HN 0.182 nan 8.240 nan 0.000 0.419 32 V N 1.534 121.386 119.914 -0.103 0.000 2.287 32 V HA -0.123 3.996 4.120 -0.002 0.000 0.248 32 V C 2.938 178.971 176.094 -0.102 0.000 1.053 32 V CA 2.061 64.306 62.300 -0.091 0.000 1.027 32 V CB -1.568 30.206 31.823 -0.081 0.000 0.646 32 V HN 0.685 nan 8.190 nan 0.000 0.447 33 G N -0.508 108.216 108.800 -0.127 0.000 2.440 33 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.218 33 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.218 33 G C 1.726 176.469 174.900 -0.261 0.000 1.154 33 G CA 1.121 46.111 45.100 -0.183 0.000 0.767 33 G HN 0.629 nan 8.290 nan 0.000 0.552 34 A N 0.926 123.611 122.820 -0.225 0.000 1.929 34 A HA 0.424 4.742 4.320 -0.002 0.000 0.216 34 A C 2.788 180.357 177.584 -0.026 0.000 1.176 34 A CA 1.932 53.829 52.037 -0.233 0.000 0.628 34 A CB -0.663 18.253 19.000 -0.141 0.000 0.816 34 A HN 0.692 nan 8.150 nan 0.000 0.444 35 A N 0.120 122.964 122.820 0.040 0.000 1.877 35 A HA 0.168 4.487 4.320 -0.002 0.000 0.216 35 A C 2.528 180.235 177.584 0.204 0.000 1.186 35 A CA 2.116 54.280 52.037 0.213 0.000 0.620 35 A CB -1.128 18.005 19.000 0.222 0.000 0.822 35 A HN 1.026 nan 8.150 nan 0.000 0.443 36 A N -0.406 122.452 122.820 0.063 0.000 1.883 36 A HA 0.075 4.394 4.320 -0.002 0.000 0.217 36 A C 2.480 180.101 177.584 0.062 0.000 1.186 36 A CA 2.131 54.182 52.037 0.023 0.000 0.624 36 A CB -1.585 17.369 19.000 -0.077 0.000 0.822 36 A HN 0.828 nan 8.150 nan 0.000 0.444 37 G N -1.303 107.518 108.800 0.035 0.000 2.529 37 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.219 37 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.219 37 G C 1.566 176.692 174.900 0.376 0.000 1.177 37 G CA 1.533 46.763 45.100 0.216 0.000 0.773 37 G HN 0.648 nan 8.290 nan 0.000 0.573 38 Y N 1.940 122.375 120.300 0.224 0.000 2.128 38 Y HA -0.129 4.420 4.550 -0.002 0.000 0.284 38 Y C 2.649 178.617 175.900 0.113 0.000 1.154 38 Y CA 2.065 60.274 58.100 0.182 0.000 1.149 38 Y CB -0.497 38.050 38.460 0.146 0.000 0.976 38 Y HN 0.172 nan 8.280 nan 0.000 0.505 39 N N 0.323 118.935 118.700 -0.148 0.000 2.223 39 N HA -0.176 4.562 4.740 -0.002 0.000 0.185 39 N C 1.875 177.291 175.510 -0.155 0.000 1.016 39 N CA 1.768 54.675 53.050 -0.238 0.000 0.863 39 N CB -0.177 38.295 38.487 -0.026 0.000 0.983 39 N HN 0.435 nan 8.380 nan 0.000 0.429 40 I N 1.323 121.859 120.570 -0.057 0.000 2.193 40 I HA -0.199 3.970 4.170 -0.002 0.000 0.240 40 I C 2.464 178.546 176.117 -0.059 0.000 1.084 40 I CA 0.833 62.114 61.300 -0.031 0.000 1.365 40 I CB -0.301 37.710 38.000 0.018 0.000 1.064 40 I HN 0.017 nan 8.210 nan 0.000 0.410 41 A N 0.547 123.338 122.820 -0.048 0.000 1.892 41 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 41 A C 2.274 179.794 177.584 -0.106 0.000 1.188 41 A CA 2.003 54.001 52.037 -0.065 0.000 0.631 41 A CB -1.087 17.891 19.000 -0.036 0.000 0.822 41 A HN 0.413 nan 8.150 nan 0.000 0.447 42 L N -0.326 120.766 121.223 -0.217 0.000 2.081 42 L HA -0.165 4.173 4.340 -0.002 0.000 0.212 42 L C 2.174 178.974 176.870 -0.116 0.000 1.080 42 L CA 1.876 56.578 54.840 -0.229 0.000 0.754 42 L CB -0.475 41.310 42.059 -0.456 0.000 0.893 42 L HN 0.270 nan 8.230 nan 0.000 0.433 43 R N -0.058 120.385 120.500 -0.095 0.000 2.316 43 R HA -0.070 4.269 4.340 -0.002 0.000 0.202 43 R C 0.379 176.680 176.300 0.001 0.000 1.029 43 R CA 0.699 56.778 56.100 -0.034 0.000 1.018 43 R CB -1.279 29.010 30.300 -0.018 0.000 0.888 43 R HN 0.436 nan 8.270 nan 0.000 0.471 44 D N 0.572 120.962 120.400 -0.016 0.000 2.699 44 D HA -0.173 4.466 4.640 -0.002 0.000 0.239 44 D C 0.660 176.970 176.300 0.017 0.000 1.136 44 D CA 0.791 54.793 54.000 0.004 0.000 0.668 44 D CB -1.086 39.728 40.800 0.023 0.000 1.060 44 D HN 0.577 nan 8.370 nan 0.000 0.429 45 I N -3.854 116.694 120.570 -0.037 0.000 4.187 45 I HA 0.498 4.667 4.170 -0.002 0.000 0.326 45 I C 0.783 176.828 176.117 -0.120 0.000 1.302 45 I CA -0.158 61.065 61.300 -0.129 0.000 1.196 45 I CB 0.528 38.370 38.000 -0.263 0.000 1.095 45 I HN 0.160 nan 8.210 nan 0.000 0.411 46 A N 1.200 123.979 122.820 -0.069 0.000 2.365 46 A HA 0.452 4.770 4.320 -0.002 0.000 0.318 46 A C 0.013 177.575 177.584 -0.037 0.000 1.091 46 A CA -0.483 51.523 52.037 -0.052 0.000 0.763 46 A CB 1.090 20.064 19.000 -0.044 0.000 1.248 46 A HN 0.130 nan 8.150 nan 0.000 0.442 47 D N 0.780 121.162 120.400 -0.029 0.000 2.183 47 D HA 0.175 4.814 4.640 -0.002 0.000 0.203 47 D C 0.867 177.143 176.300 -0.040 0.000 0.969 47 D CA 2.050 56.034 54.000 -0.027 0.000 0.842 47 D CB 0.399 41.188 40.800 -0.019 0.000 0.957 47 D HN 0.883 nan 8.370 nan 0.000 0.484 48 E N -0.304 119.869 120.200 -0.044 0.000 2.356 48 E HA 0.571 4.920 4.350 -0.002 0.000 0.275 48 E C -1.343 175.219 176.600 -0.063 0.000 0.904 48 E CA -0.755 55.608 56.400 -0.062 0.000 0.757 48 E CB 2.406 32.073 29.700 -0.055 0.000 1.232 48 E HN -0.091 nan 8.360 nan 0.000 0.442 49 V N 1.514 121.367 119.914 -0.102 0.000 2.525 49 V HA 0.544 4.662 4.120 -0.002 0.000 0.299 49 V C -0.524 175.489 176.094 -0.136 0.000 1.034 49 V CA -0.864 61.385 62.300 -0.084 0.000 0.863 49 V CB 1.582 33.352 31.823 -0.090 0.000 0.999 49 V HN 0.750 nan 8.190 nan 0.000 0.423 50 V N 5.466 125.365 119.914 -0.024 0.000 2.370 50 V HA 0.467 4.586 4.120 -0.002 0.000 0.279 50 V C -0.449 175.757 176.094 0.186 0.000 1.029 50 V CA -0.461 61.833 62.300 -0.008 0.000 0.870 50 V CB 1.272 33.077 31.823 -0.030 0.000 0.984 50 V HN 0.592 nan 8.190 nan 0.000 0.451 51 F N 4.679 124.588 119.950 -0.069 0.000 2.424 51 F HA 0.537 5.063 4.527 -0.002 0.000 0.356 51 F C 0.246 175.983 175.800 -0.105 0.000 1.110 51 F CA -0.865 57.093 58.000 -0.071 0.000 1.161 51 F CB 1.385 40.354 39.000 -0.052 0.000 1.115 51 F HN 0.148 nan 8.300 nan 0.000 0.507 52 V N 4.370 124.292 119.914 0.014 0.000 2.604 52 V HA 0.529 4.647 4.120 -0.002 0.000 0.305 52 V C -0.268 175.741 176.094 -0.141 0.000 1.043 52 V CA -0.503 61.720 62.300 -0.129 0.000 0.888 52 V CB 2.165 33.817 31.823 -0.286 0.000 0.995 52 V HN 0.716 nan 8.190 nan 0.000 0.429 53 D N 0.588 120.904 120.400 -0.140 0.000 4.323 53 D HA 0.046 4.684 4.640 -0.002 0.000 0.190 53 D C 0.976 177.236 176.300 -0.067 0.000 1.712 53 D CA 0.973 54.919 54.000 -0.090 0.000 1.214 53 D CB 0.593 41.354 40.800 -0.065 0.000 1.997 53 D HN 0.513 nan 8.370 nan 0.000 0.507 54 D N -0.103 120.301 120.400 0.007 0.000 6.180 54 D HA -0.275 4.364 4.640 -0.002 0.000 0.166 54 D C 0.980 177.279 176.300 -0.001 0.000 2.132 54 D CA 1.871 55.874 54.000 0.004 0.000 0.725 54 D CB -0.867 39.936 40.800 0.005 0.000 0.578 54 D HN 0.390 nan 8.370 nan 0.000 0.741 55 K N -0.529 119.868 120.400 -0.004 0.000 2.387 55 K HA 0.196 4.515 4.320 -0.002 0.000 0.203 55 K C 1.921 178.516 176.600 -0.009 0.000 1.030 55 K CA 0.337 56.618 56.287 -0.009 0.000 1.099 55 K CB 0.405 32.895 32.500 -0.017 0.000 0.863 55 K HN 0.437 nan 8.250 nan 0.000 0.529 56 E N 1.995 122.191 120.200 -0.006 0.000 2.070 56 E HA -0.287 4.061 4.350 -0.002 0.000 0.197 56 E C 1.005 177.607 176.600 0.002 0.000 1.004 56 E CA 1.910 58.307 56.400 -0.005 0.000 0.805 56 E CB 0.075 29.772 29.700 -0.005 0.000 0.744 56 E HN 0.171 nan 8.360 nan 0.000 0.451 57 D N 0.294 120.695 120.400 0.002 0.000 2.116 57 D HA -0.181 4.458 4.640 -0.002 0.000 0.193 57 D C 1.406 177.711 176.300 0.009 0.000 0.998 57 D CA 1.889 55.892 54.000 0.005 0.000 0.836 57 D CB -0.154 40.649 40.800 0.004 0.000 0.951 57 D HN 0.332 nan 8.370 nan 0.000 0.449 58 D N -1.166 119.237 120.400 0.005 0.000 2.097 58 D HA -0.118 4.520 4.640 -0.002 0.000 0.195 58 D C 2.008 178.320 176.300 0.020 0.000 0.989 58 D CA 1.574 55.577 54.000 0.005 0.000 0.827 58 D CB -0.557 40.239 40.800 -0.008 0.000 0.966 58 D HN 0.163 nan 8.370 nan 0.000 0.456 59 T N 0.339 114.905 114.554 0.021 0.000 2.684 59 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 59 T C 2.211 176.971 174.700 0.101 0.000 1.036 59 T CA 0.972 63.109 62.100 0.061 0.000 1.148 59 T CB -0.536 68.356 68.868 0.041 0.000 0.863 59 T HN -0.015 nan 8.240 nan 0.000 0.436 60 V N 1.467 121.410 119.914 0.049 0.000 2.332 60 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 60 V C 2.857 178.968 176.094 0.028 0.000 1.055 60 V CA 2.021 64.339 62.300 0.031 0.000 1.038 60 V CB -1.351 30.479 31.823 0.011 0.000 0.651 60 V HN 0.624 nan 8.190 nan 0.000 0.450 61 G N -1.431 107.387 108.800 0.030 0.000 2.403 61 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 61 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 61 G C 1.503 176.425 174.900 0.035 0.000 1.154 61 G CA 0.307 45.419 45.100 0.020 0.000 0.784 61 G HN 0.426 nan 8.290 nan 0.000 0.538 62 Q N 0.649 120.502 119.800 0.089 0.000 2.084 62 Q HA -0.017 4.321 4.340 -0.002 0.000 0.202 62 Q C 3.000 179.156 176.000 0.261 0.000 0.978 62 Q CA 1.450 57.349 55.803 0.161 0.000 0.844 62 Q CB -0.751 28.075 28.738 0.148 0.000 0.898 62 Q HN 0.427 nan 8.270 nan 0.000 0.426 63 A N 1.101 124.069 122.820 0.246 0.000 1.883 63 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 63 A C 2.340 179.843 177.584 -0.134 0.000 1.186 63 A CA 2.165 54.180 52.037 -0.037 0.000 0.624 63 A CB -0.793 18.120 19.000 -0.145 0.000 0.822 63 A HN 0.374 nan 8.150 nan 0.000 0.444 64 A N -0.164 122.567 122.820 -0.148 0.000 1.858 64 A HA -0.223 4.095 4.320 -0.002 0.000 0.216 64 A C 1.893 179.121 177.584 -0.594 0.000 1.190 64 A CA 2.219 54.052 52.037 -0.340 0.000 0.617 64 A CB -0.820 18.032 19.000 -0.248 0.000 0.827 64 A HN 0.497 nan 8.150 nan 0.000 0.443 65 D N -0.925 119.290 120.400 -0.308 0.000 2.158 65 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 65 D C 1.927 178.184 176.300 -0.071 0.000 0.995 65 D CA 1.924 55.819 54.000 -0.176 0.000 0.846 65 D CB -0.246 40.535 40.800 -0.032 0.000 0.941 65 D HN 0.382 nan 8.370 nan 0.000 0.456 66 T N -0.094 114.462 114.554 0.005 0.000 2.777 66 T HA -0.079 4.269 4.350 -0.002 0.000 0.266 66 T C 1.657 176.407 174.700 0.083 0.000 1.040 66 T CA 0.873 63.065 62.100 0.153 0.000 1.141 66 T CB -0.196 68.791 68.868 0.200 0.000 0.868 66 T HN 0.181 nan 8.240 nan 0.000 0.444 67 N N 0.839 119.504 118.700 -0.057 0.000 2.188 67 N HA -0.066 4.672 4.740 -0.002 0.000 0.184 67 N C 1.668 177.255 175.510 0.129 0.000 1.018 67 N CA 1.080 54.124 53.050 -0.010 0.000 0.858 67 N CB -0.319 38.132 38.487 -0.060 0.000 0.989 67 N HN 0.644 nan 8.380 nan 0.000 0.426 68 H N -0.682 118.429 119.070 0.069 0.000 2.357 68 H HA 0.016 4.570 4.556 -0.002 0.000 0.301 68 H C 2.021 177.417 175.328 0.114 0.000 1.082 68 H CA 0.806 56.902 56.048 0.079 0.000 1.342 68 H CB -0.055 29.742 29.762 0.058 0.000 1.389 68 H HN 0.242 nan 8.280 nan 0.000 0.511 69 G N 1.239 110.190 108.800 0.252 0.000 2.471 69 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.219 69 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.219 69 G C 1.509 176.568 174.900 0.265 0.000 1.125 69 G CA 0.906 46.157 45.100 0.253 0.000 0.775 69 G HN 0.577 nan 8.290 nan 0.000 0.548 70 I N -2.798 117.901 120.570 0.214 0.000 4.082 70 I HA 0.543 4.712 4.170 -0.002 0.000 0.337 70 I C 2.152 178.352 176.117 0.139 0.000 1.352 70 I CA 0.380 61.768 61.300 0.147 0.000 1.097 70 I CB 0.391 38.434 38.000 0.072 0.000 1.048 70 I HN 0.007 nan 8.210 nan 0.000 0.393 71 A N 1.313 124.239 122.820 0.177 0.000 2.024 71 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 71 A C 1.714 179.349 177.584 0.085 0.000 1.164 71 A CA 1.662 53.774 52.037 0.125 0.000 0.643 71 A CB -0.872 18.204 19.000 0.126 0.000 0.806 71 A HN 0.636 nan 8.150 nan 0.000 0.451 72 Y N -0.912 119.406 120.300 0.030 0.000 2.462 72 Y HA 0.122 4.671 4.550 -0.002 0.000 0.261 72 Y C 1.335 177.243 175.900 0.014 0.000 1.146 72 Y CA 0.344 58.455 58.100 0.018 0.000 1.283 72 Y CB 0.467 38.938 38.460 0.018 0.000 1.090 72 Y HN 0.316 nan 8.280 nan 0.000 0.526 73 D N -1.967 118.527 120.400 0.157 0.000 2.473 73 D HA 0.132 4.770 4.640 -0.002 0.000 0.230 73 D C 0.236 176.562 176.300 0.044 0.000 1.097 73 D CA 0.438 54.490 54.000 0.087 0.000 0.861 73 D CB 0.798 41.639 40.800 0.068 0.000 1.114 73 D HN 0.009 nan 8.370 nan 0.000 0.500 74 S N -0.292 115.429 115.700 0.036 0.000 2.564 74 S HA 0.310 4.778 4.470 -0.002 0.000 0.274 74 S C -0.126 174.476 174.600 0.004 0.000 1.124 74 S CA -0.564 57.643 58.200 0.012 0.000 0.869 74 S CB 1.302 64.499 63.200 -0.005 0.000 1.105 74 S HN -0.193 nan 8.310 nan 0.000 0.472 75 N N 1.321 120.019 118.700 -0.003 0.000 2.280 75 N HA 0.110 4.849 4.740 -0.002 0.000 0.192 75 N C -0.227 175.271 175.510 -0.021 0.000 1.109 75 N CA 0.233 53.276 53.050 -0.011 0.000 0.855 75 N CB 0.257 38.739 38.487 -0.008 0.000 0.974 75 N HN 0.535 nan 8.380 nan 0.000 0.482 76 T N 2.213 116.751 114.554 -0.026 0.000 2.902 76 T HA 0.079 4.428 4.350 -0.002 0.000 0.301 76 T C 0.651 175.316 174.700 -0.059 0.000 1.012 76 T CA 0.131 62.205 62.100 -0.043 0.000 1.151 76 T CB 0.782 69.619 68.868 -0.051 0.000 0.946 76 T HN -0.091 nan 8.240 nan 0.000 0.542 77 R N 2.937 123.394 120.500 -0.071 0.000 2.207 77 R HA 0.418 4.757 4.340 -0.002 0.000 0.334 77 R C -0.768 175.446 176.300 -0.142 0.000 1.013 77 R CA -0.402 55.646 56.100 -0.087 0.000 0.858 77 R CB 0.949 31.207 30.300 -0.070 0.000 1.094 77 R HN 0.371 nan 8.270 nan 0.000 0.457 78 V N 4.988 124.785 119.914 -0.194 0.000 2.483 78 V HA 0.582 4.700 4.120 -0.002 0.000 0.295 78 V C 0.235 176.131 176.094 -0.329 0.000 1.035 78 V CA -0.819 61.270 62.300 -0.351 0.000 0.896 78 V CB 1.727 33.252 31.823 -0.495 0.000 0.986 78 V HN 0.764 nan 8.190 nan 0.000 0.447 79 R N 2.649 122.940 120.500 -0.348 0.000 2.707 79 R HA 0.551 4.889 4.340 -0.002 0.000 0.272 79 R C -0.987 175.220 176.300 -0.154 0.000 1.011 79 R CA -0.866 55.105 56.100 -0.216 0.000 0.893 79 R CB 1.681 31.903 30.300 -0.131 0.000 1.233 79 R HN 0.535 nan 8.270 nan 0.000 0.464 80 Q N 1.072 120.831 119.800 -0.068 0.000 2.394 80 Q HA 0.492 4.831 4.340 -0.002 0.000 0.248 80 Q C -0.658 175.326 176.000 -0.027 0.000 0.992 80 Q CA 0.700 56.508 55.803 0.009 0.000 0.888 80 Q CB 1.514 30.259 28.738 0.012 0.000 1.257 80 Q HN 0.890 nan 8.270 nan 0.000 0.462 85 Y N 0.430 120.715 120.300 -0.024 0.000 2.298 85 Y HA -0.147 4.402 4.550 -0.002 0.000 0.287 85 Y C 2.821 178.587 175.900 -0.223 0.000 1.164 85 Y CA 2.209 60.299 58.100 -0.016 0.000 1.229 85 Y CB 0.143 38.672 38.460 0.116 0.000 0.977 85 Y HN 0.617 nan 8.280 nan 0.000 0.538 86 E N -0.292 119.732 120.200 -0.293 0.000 2.150 86 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 86 E C 1.255 177.611 176.600 -0.407 0.000 0.985 86 E CA 1.383 57.295 56.400 -0.814 0.000 0.814 86 E CB -0.329 29.116 29.700 -0.425 0.000 0.752 86 E HN 0.451 nan 8.360 nan 0.000 0.466 87 D N 0.395 120.665 120.400 -0.217 0.000 2.371 87 D HA -0.061 4.578 4.640 -0.002 0.000 0.221 87 D C 1.240 177.472 176.300 -0.113 0.000 0.986 87 D CA 1.390 55.305 54.000 -0.140 0.000 0.899 87 D CB -0.054 40.682 40.800 -0.107 0.000 0.902 87 D HN 0.366 nan 8.370 nan 0.000 0.530 88 T N -2.039 112.447 114.554 -0.113 0.000 3.129 88 T HA 0.321 4.670 4.350 -0.002 0.000 0.251 88 T C 0.953 175.616 174.700 -0.063 0.000 1.117 88 T CA -0.336 61.722 62.100 -0.071 0.000 1.034 88 T CB 0.146 68.990 68.868 -0.040 0.000 0.968 88 T HN 0.040 nan 8.240 nan 0.000 0.526 89 A N 0.698 123.478 122.820 -0.067 0.000 2.540 89 A HA 0.510 4.828 4.320 -0.002 0.000 0.239 89 A C 1.694 179.268 177.584 -0.016 0.000 1.061 89 A CA 0.263 52.286 52.037 -0.022 0.000 0.758 89 A CB -1.095 17.892 19.000 -0.022 0.000 0.991 89 A HN 1.527 nan 8.150 nan 0.000 0.502 90 G N 1.780 110.583 108.800 0.005 0.000 2.148 90 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.254 90 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.254 90 G C 0.433 175.340 174.900 0.012 0.000 0.981 90 G CA 0.399 45.507 45.100 0.014 0.000 0.670 90 G HN 1.147 nan 8.290 nan 0.000 0.528 91 S N -0.063 115.635 115.700 -0.003 0.000 2.549 91 S HA 0.378 4.847 4.470 -0.002 0.000 0.279 91 S C 1.071 175.707 174.600 0.059 0.000 1.321 91 S CA 0.348 58.551 58.200 0.005 0.000 1.054 91 S CB 1.024 64.203 63.200 -0.036 0.000 0.899 91 S HN 0.369 nan 8.310 nan 0.000 0.497 92 D N 0.990 121.426 120.400 0.060 0.000 2.240 92 D HA 0.110 4.749 4.640 -0.002 0.000 0.206 92 D C -0.189 176.180 176.300 0.115 0.000 0.963 92 D CA 0.635 54.684 54.000 0.082 0.000 0.863 92 D CB 0.323 41.150 40.800 0.045 0.000 0.973 92 D HN 0.242 nan 8.370 nan 0.000 0.501 93 V N 0.633 120.608 119.914 0.101 0.000 2.888 93 V HA 0.432 4.551 4.120 -0.002 0.000 0.309 93 V C -0.877 175.286 176.094 0.115 0.000 1.114 93 V CA -0.966 61.407 62.300 0.122 0.000 0.940 93 V CB 2.774 34.639 31.823 0.069 0.000 1.021 93 V HN -0.258 nan 8.190 nan 0.000 0.426 94 V N 4.033 124.047 119.914 0.167 0.000 2.525 94 V HA 0.474 4.592 4.120 -0.002 0.000 0.299 94 V C -0.397 175.766 176.094 0.116 0.000 1.034 94 V CA -0.669 61.702 62.300 0.117 0.000 0.863 94 V CB 1.977 33.856 31.823 0.094 0.000 0.999 94 V HN 0.608 nan 8.190 nan 0.000 0.423 95 V N 6.346 126.298 119.914 0.064 0.000 2.383 95 V HA 0.465 4.584 4.120 -0.002 0.000 0.275 95 V C -0.027 176.085 176.094 0.031 0.000 1.036 95 V CA -0.242 62.078 62.300 0.033 0.000 0.889 95 V CB 1.435 33.251 31.823 -0.012 0.000 0.985 95 V HN 0.681 nan 8.190 nan 0.000 0.459 96 I N 4.974 125.570 120.570 0.044 0.000 2.354 96 I HA 0.311 4.480 4.170 -0.002 0.000 0.286 96 I C 0.993 177.124 176.117 0.023 0.000 1.007 96 I CA -0.098 61.233 61.300 0.051 0.000 1.167 96 I CB 1.717 39.772 38.000 0.091 0.000 1.320 96 I HN 0.760 nan 8.210 nan 0.000 0.458 97 T N 1.569 116.121 114.554 -0.002 0.000 3.040 97 T HA 0.370 4.718 4.350 -0.002 0.000 0.266 97 T C 0.753 175.451 174.700 -0.004 0.000 1.005 97 T CA -0.141 61.948 62.100 -0.017 0.000 0.906 97 T CB 0.355 69.186 68.868 -0.061 0.000 1.082 97 T HN 0.496 nan 8.240 nan 0.000 0.531 98 A N 0.485 123.312 122.820 0.012 0.000 2.386 98 A HA 0.730 5.049 4.320 -0.002 0.000 0.246 98 A C 0.929 178.532 177.584 0.031 0.000 1.089 98 A CA 0.305 52.354 52.037 0.020 0.000 0.790 98 A CB -0.551 18.474 19.000 0.042 0.000 1.042 98 A HN 1.559 nan 8.150 nan 0.000 0.497 99 G N -1.000 107.815 108.800 0.026 0.000 2.345 99 G HA2 0.457 4.416 3.960 -0.002 0.000 0.310 99 G HA3 0.457 4.416 3.960 -0.002 0.000 0.310 99 G C -0.321 174.589 174.900 0.016 0.000 1.476 99 G CA -0.408 44.709 45.100 0.027 0.000 0.978 99 G HN 1.635 nan 8.290 nan 0.000 0.656 108 T N -0.209 114.335 114.554 -0.016 0.000 2.913 108 T HA 0.370 4.719 4.350 -0.002 0.000 0.287 108 T C 0.863 175.552 174.700 -0.017 0.000 1.008 108 T CA -0.430 61.660 62.100 -0.017 0.000 1.067 108 T CB 1.601 70.459 68.868 -0.018 0.000 0.996 108 T HN 0.790 nan 8.240 nan 0.000 0.513 109 R N 0.703 121.192 120.500 -0.018 0.000 2.073 109 R HA -0.021 4.318 4.340 -0.002 0.000 0.234 109 R C 2.188 178.480 176.300 -0.013 0.000 1.134 109 R CA 1.573 57.664 56.100 -0.015 0.000 0.952 109 R CB -0.504 29.785 30.300 -0.018 0.000 0.850 109 R HN 0.842 nan 8.270 nan 0.000 0.433 110 I N 0.197 120.757 120.570 -0.017 0.000 2.361 110 I HA -0.232 3.937 4.170 -0.002 0.000 0.251 110 I C 1.699 177.798 176.117 -0.029 0.000 1.133 110 I CA 1.407 62.694 61.300 -0.021 0.000 1.413 110 I CB -0.342 37.644 38.000 -0.023 0.000 1.073 110 I HN 0.276 nan 8.210 nan 0.000 0.424 111 D N 0.841 121.226 120.400 -0.026 0.000 2.123 111 D HA -0.168 4.471 4.640 -0.002 0.000 0.200 111 D C 2.054 178.339 176.300 -0.026 0.000 0.976 111 D CA 0.698 54.682 54.000 -0.028 0.000 0.831 111 D CB 0.150 40.936 40.800 -0.023 0.000 0.974 111 D HN 0.104 nan 8.370 nan 0.000 0.469 112 L N 0.353 121.565 121.223 -0.018 0.000 2.083 112 L HA -0.032 4.307 4.340 -0.002 0.000 0.209 112 L C 1.978 178.840 176.870 -0.013 0.000 1.083 112 L CA 1.853 56.685 54.840 -0.013 0.000 0.752 112 L CB -0.655 41.400 42.059 -0.006 0.000 0.899 112 L HN 0.058 nan 8.230 nan 0.000 0.433 113 A N -0.793 122.017 122.820 -0.016 0.000 1.929 113 A HA 0.025 4.343 4.320 -0.002 0.000 0.216 113 A C 2.318 179.867 177.584 -0.059 0.000 1.176 113 A CA 1.214 53.240 52.037 -0.019 0.000 0.628 113 A CB -1.413 17.584 19.000 -0.004 0.000 0.816 113 A HN 0.501 nan 8.150 nan 0.000 0.444 114 G N -0.384 108.375 108.800 -0.068 0.000 2.408 114 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.217 114 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.217 114 G C 1.196 176.051 174.900 -0.075 0.000 1.150 114 G CA 1.119 46.162 45.100 -0.095 0.000 0.776 114 G HN 0.445 nan 8.290 nan 0.000 0.542 115 D N 0.891 121.263 120.400 -0.046 0.000 2.097 115 D HA -0.079 4.560 4.640 -0.002 0.000 0.197 115 D C 2.129 178.416 176.300 -0.022 0.000 0.984 115 D CA 0.708 54.691 54.000 -0.030 0.000 0.826 115 D CB -0.146 40.643 40.800 -0.018 0.000 0.973 115 D HN 0.137 nan 8.370 nan 0.000 0.460 116 N N 0.801 119.492 118.700 -0.016 0.000 2.457 116 N HA -0.023 4.716 4.740 -0.002 0.000 0.180 116 N C 1.668 177.182 175.510 0.007 0.000 1.050 116 N CA 0.434 53.487 53.050 0.005 0.000 0.906 116 N CB 0.078 38.577 38.487 0.019 0.000 0.968 116 N HN 0.079 nan 8.380 nan 0.000 0.445 117 A N 2.471 125.259 122.820 -0.053 0.000 1.883 117 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 117 A C -0.099 177.513 177.584 0.045 0.000 1.186 117 A CA 1.425 53.392 52.037 -0.118 0.000 0.624 117 A CB -1.438 17.287 19.000 -0.459 0.000 0.822 117 A HN 0.238 nan 8.150 nan 0.000 0.444 118 P HA -0.088 nan 4.420 nan 0.000 0.219 118 P C 1.598 178.936 177.300 0.063 0.000 1.150 118 P CA 0.856 63.995 63.100 0.064 0.000 0.814 118 P CB -0.161 31.555 31.700 0.026 0.000 0.787 119 I N -0.834 119.766 120.570 0.049 0.000 2.286 119 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 119 I C 2.538 178.697 176.117 0.070 0.000 1.115 119 I CA 1.375 62.706 61.300 0.051 0.000 1.392 119 I CB -0.439 37.587 38.000 0.042 0.000 1.065 119 I HN -0.090 nan 8.210 nan 0.000 0.418 120 M N -0.395 119.263 119.600 0.097 0.000 2.200 120 M HA -0.159 4.320 4.480 -0.002 0.000 0.265 120 M C 2.103 178.466 176.300 0.105 0.000 1.066 120 M CA 1.438 56.808 55.300 0.116 0.000 1.127 120 M CB -1.087 31.607 32.600 0.158 0.000 1.379 120 M HN 0.234 nan 8.290 nan 0.000 0.420 121 E N 0.946 121.221 120.200 0.126 0.000 2.058 121 E HA -0.209 4.139 4.350 -0.002 0.000 0.194 121 E C 1.829 178.441 176.600 0.019 0.000 0.997 121 E CA 1.955 58.398 56.400 0.071 0.000 0.801 121 E CB -0.039 29.718 29.700 0.096 0.000 0.746 121 E HN 0.626 nan 8.360 nan 0.000 0.450 122 D N 0.819 121.230 120.400 0.017 0.000 2.108 122 D HA -0.212 4.427 4.640 -0.002 0.000 0.190 122 D C 1.901 178.153 176.300 -0.081 0.000 0.995 122 D CA 2.061 56.045 54.000 -0.028 0.000 0.834 122 D CB -0.916 39.880 40.800 -0.007 0.000 0.967 122 D HN 0.186 nan 8.370 nan 0.000 0.446 123 I N 0.196 120.747 120.570 -0.032 0.000 2.113 123 I HA -0.337 3.831 4.170 -0.002 0.000 0.242 123 I C 2.967 179.037 176.117 -0.078 0.000 1.064 123 I CA 2.182 63.455 61.300 -0.045 0.000 1.320 123 I CB -0.405 37.657 38.000 0.103 0.000 1.028 123 I HN 0.354 nan 8.210 nan 0.000 0.406 124 Q N 0.161 119.969 119.800 0.013 0.000 2.135 124 Q HA -0.239 4.100 4.340 -0.002 0.000 0.204 124 Q C 2.316 178.314 176.000 -0.003 0.000 0.981 124 Q CA 2.052 57.890 55.803 0.059 0.000 0.856 124 Q CB -0.041 28.744 28.738 0.078 0.000 0.902 124 Q HN 0.415 nan 8.270 nan 0.000 0.425 125 S N -0.610 115.051 115.700 -0.064 0.000 2.368 125 S HA -0.117 4.351 4.470 -0.002 0.000 0.224 125 S C 1.977 176.478 174.600 -0.165 0.000 1.029 125 S CA 1.450 59.595 58.200 -0.092 0.000 0.988 125 S CB -0.177 62.969 63.200 -0.090 0.000 0.838 125 S HN 0.484 nan 8.310 nan 0.000 0.462 126 S N 1.538 117.058 115.700 -0.300 0.000 2.382 126 S HA 0.024 4.492 4.470 -0.002 0.000 0.228 126 S C 1.773 176.201 174.600 -0.287 0.000 1.027 126 S CA 1.117 59.040 58.200 -0.461 0.000 0.991 126 S CB -0.433 62.087 63.200 -1.133 0.000 0.823 126 S HN 0.427 nan 8.310 nan 0.000 0.469 127 L N 1.305 122.409 121.223 -0.199 0.000 2.017 127 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 127 L C 2.136 178.976 176.870 -0.051 0.000 1.073 127 L CA 1.187 55.997 54.840 -0.051 0.000 0.745 127 L CB -0.761 41.250 42.059 -0.080 0.000 0.894 127 L HN 0.162 nan 8.230 nan 0.000 0.432 128 D N 0.250 120.652 120.400 0.002 0.000 2.190 128 D HA -0.229 4.410 4.640 -0.002 0.000 0.200 128 D C 1.929 178.207 176.300 -0.037 0.000 0.992 128 D CA 1.442 55.471 54.000 0.050 0.000 0.854 128 D CB -0.099 40.725 40.800 0.041 0.000 0.936 128 D HN 0.581 nan 8.370 nan 0.000 0.462 129 E N -0.817 119.289 120.200 -0.156 0.000 2.511 129 E HA -0.133 4.216 4.350 -0.002 0.000 0.196 129 E C 0.751 177.122 176.600 -0.381 0.000 1.066 129 E CA 0.834 57.066 56.400 -0.280 0.000 0.871 129 E CB -0.039 29.428 29.700 -0.389 0.000 0.863 129 E HN 0.398 nan 8.360 nan 0.000 0.520 130 H N -0.772 118.291 119.070 -0.011 0.000 3.360 130 H HA 0.336 4.891 4.556 -0.002 0.000 0.262 130 H C 0.053 175.371 175.328 -0.017 0.000 1.149 130 H CA -0.284 55.759 56.048 -0.008 0.000 1.181 130 H CB 0.615 30.377 29.762 -0.000 0.000 1.564 130 H HN 0.087 nan 8.280 nan 0.000 0.565 131 N N 1.078 119.823 118.700 0.074 0.000 3.091 131 N HA 0.081 4.820 4.740 -0.002 0.000 0.329 131 N C -0.749 174.850 175.510 0.148 0.000 1.430 131 N CA -0.485 52.606 53.050 0.069 0.000 0.755 131 N CB 1.392 39.812 38.487 -0.112 0.000 1.626 131 N HN 0.139 nan 8.380 nan 0.000 0.614 132 D N -0.471 120.031 120.400 0.170 0.000 2.312 132 D HA 0.338 4.977 4.640 -0.002 0.000 0.252 132 D C -0.845 175.573 176.300 0.196 0.000 1.150 132 D CA -0.011 54.064 54.000 0.126 0.000 0.870 132 D CB 0.142 40.962 40.800 0.034 0.000 1.153 132 D HN 0.408 nan 8.370 nan 0.000 0.457 133 Y N -0.143 120.173 120.300 0.026 0.000 2.644 133 Y HA 0.607 5.156 4.550 -0.002 0.000 0.338 133 Y C -1.161 174.755 175.900 0.028 0.000 1.119 133 Y CA -1.918 56.199 58.100 0.028 0.000 1.060 133 Y CB 0.874 39.356 38.460 0.037 0.000 1.294 133 Y HN 0.281 nan 8.280 nan 0.000 0.472 134 I N 2.754 123.381 120.570 0.096 0.000 2.353 134 I HA 0.503 4.672 4.170 -0.002 0.000 0.293 134 I C -0.324 175.867 176.117 0.122 0.000 0.992 134 I CA -0.651 60.656 61.300 0.011 0.000 1.268 134 I CB 1.759 39.779 38.000 0.035 0.000 1.387 134 I HN 0.763 nan 8.210 nan 0.000 0.478 135 S N 6.839 122.569 115.700 0.050 0.000 2.482 135 S HA 0.723 5.192 4.470 -0.002 0.000 0.303 135 S C -0.949 173.700 174.600 0.083 0.000 1.091 135 S CA -0.783 57.498 58.200 0.135 0.000 1.057 135 S CB 2.103 65.404 63.200 0.168 0.000 1.031 135 S HN 0.442 nan 8.310 nan 0.000 0.485 136 L N 2.741 124.018 121.223 0.089 0.000 2.343 136 L HA 0.612 4.950 4.340 -0.002 0.000 0.278 136 L C -0.608 176.308 176.870 0.076 0.000 0.996 136 L CA 0.157 55.044 54.840 0.078 0.000 0.831 136 L CB 1.549 43.647 42.059 0.064 0.000 1.232 136 L HN 0.930 nan 8.230 nan 0.000 0.413 137 T N 2.361 116.971 114.554 0.093 0.000 2.824 137 T HA 0.445 4.794 4.350 -0.002 0.000 0.280 137 T C 0.905 175.674 174.700 0.115 0.000 0.995 137 T CA 0.156 62.310 62.100 0.090 0.000 1.009 137 T CB 1.405 70.329 68.868 0.094 0.000 0.955 137 T HN 0.718 nan 8.240 nan 0.000 0.452 138 T N -1.373 113.230 114.554 0.082 0.000 3.003 138 T HA 0.164 4.513 4.350 -0.002 0.000 0.261 138 T C 0.743 175.507 174.700 0.106 0.000 1.003 138 T CA -0.377 61.792 62.100 0.114 0.000 0.917 138 T CB 0.115 68.996 68.868 0.022 0.000 1.084 138 T HN 0.376 nan 8.240 nan 0.000 0.522 139 S N 3.635 119.384 115.700 0.082 0.000 2.544 139 S HA 0.179 4.648 4.470 -0.002 0.000 0.290 139 S C 0.089 174.746 174.600 0.096 0.000 1.276 139 S CA -0.348 57.898 58.200 0.076 0.000 1.075 139 S CB 0.010 63.252 63.200 0.070 0.000 0.849 139 S HN 0.481 nan 8.310 nan 0.000 0.494 140 N N 3.448 122.202 118.700 0.090 0.000 2.487 140 N HA 0.338 5.077 4.740 -0.002 0.000 0.292 140 N C -2.911 172.636 175.510 0.062 0.000 1.108 140 N CA -1.738 51.369 53.050 0.095 0.000 0.956 140 N CB 0.794 39.339 38.487 0.097 0.000 1.176 140 N HN 0.235 nan 8.380 nan 0.000 0.484 141 P HA 0.033 nan 4.420 nan 0.000 0.269 141 P C 1.081 178.440 177.300 0.099 0.000 1.252 141 P CA -0.168 62.975 63.100 0.071 0.000 0.780 141 P CB 0.810 32.538 31.700 0.047 0.000 0.829 142 V N 3.629 123.624 119.914 0.135 0.000 2.407 142 V HA -0.225 3.894 4.120 -0.002 0.000 0.248 142 V C 1.511 177.665 176.094 0.099 0.000 1.055 142 V CA 2.042 64.417 62.300 0.125 0.000 1.049 142 V CB -0.573 31.333 31.823 0.138 0.000 0.662 142 V HN 0.491 nan 8.190 nan 0.000 0.455 143 D N -0.218 120.239 120.400 0.096 0.000 2.117 143 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 143 D C 2.073 178.416 176.300 0.072 0.000 0.987 143 D CA 1.790 55.834 54.000 0.073 0.000 0.829 143 D CB -0.015 40.833 40.800 0.081 0.000 0.961 143 D HN 0.440 nan 8.370 nan 0.000 0.460 144 L N 0.056 121.341 121.223 0.103 0.000 2.068 144 L HA -0.109 4.230 4.340 -0.002 0.000 0.204 144 L C 2.400 179.379 176.870 0.183 0.000 1.076 144 L CA 0.199 55.135 54.840 0.160 0.000 0.753 144 L CB -0.254 41.907 42.059 0.170 0.000 0.910 144 L HN 0.008 nan 8.230 nan 0.000 0.439 145 L N 0.458 121.767 121.223 0.142 0.000 2.017 145 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 145 L C 2.299 179.266 176.870 0.162 0.000 1.073 145 L CA 1.842 56.775 54.840 0.154 0.000 0.745 145 L CB -1.227 40.900 42.059 0.114 0.000 0.894 145 L HN 0.334 nan 8.230 nan 0.000 0.432 146 N N -0.437 118.331 118.700 0.114 0.000 2.223 146 N HA -0.228 4.510 4.740 -0.002 0.000 0.185 146 N C 2.056 177.615 175.510 0.081 0.000 1.016 146 N CA 1.098 54.201 53.050 0.089 0.000 0.863 146 N CB -0.037 38.483 38.487 0.054 0.000 0.983 146 N HN 0.241 nan 8.380 nan 0.000 0.429 147 R N -1.156 119.373 120.500 0.049 0.000 2.075 147 R HA -0.155 4.184 4.340 -0.002 0.000 0.232 147 R C 2.075 178.398 176.300 0.039 0.000 1.126 147 R CA 1.367 57.447 56.100 -0.032 0.000 0.963 147 R CB -0.468 29.673 30.300 -0.265 0.000 0.858 147 R HN 0.370 nan 8.270 nan 0.000 0.435 148 H N 0.590 119.704 119.070 0.075 0.000 2.319 148 H HA -0.117 4.438 4.556 -0.002 0.000 0.299 148 H C 1.876 177.266 175.328 0.104 0.000 1.092 148 H CA 2.274 58.446 56.048 0.208 0.000 1.302 148 H CB -0.287 29.633 29.762 0.264 0.000 1.373 148 H HN 0.161 nan 8.280 nan 0.000 0.497 149 L N -0.926 120.362 121.223 0.109 0.000 1.990 149 L HA -0.282 4.056 4.340 -0.002 0.000 0.213 149 L C 2.339 179.183 176.870 -0.042 0.000 1.072 149 L CA 1.895 56.748 54.840 0.022 0.000 0.755 149 L CB -0.759 41.347 42.059 0.078 0.000 0.889 149 L HN 0.357 nan 8.230 nan 0.000 0.432 150 Y N 1.015 121.270 120.300 -0.076 0.000 2.070 150 Y HA -0.286 4.263 4.550 -0.002 0.000 0.280 150 Y C 2.644 178.481 175.900 -0.105 0.000 1.148 150 Y CA 1.799 59.841 58.100 -0.098 0.000 1.125 150 Y CB -0.285 38.109 38.460 -0.110 0.000 0.975 150 Y HN 0.115 nan 8.280 nan 0.000 0.492 151 E N 0.647 120.609 120.200 -0.396 0.000 2.049 151 E HA -0.260 4.089 4.350 -0.002 0.000 0.198 151 E C 2.433 178.818 176.600 -0.359 0.000 1.007 151 E CA 1.526 57.691 56.400 -0.391 0.000 0.809 151 E CB -1.074 28.596 29.700 -0.049 0.000 0.749 151 E HN 0.594 nan 8.360 nan 0.000 0.450 152 A N 1.393 124.008 122.820 -0.342 0.000 1.969 152 A HA 0.041 4.360 4.320 -0.002 0.000 0.218 152 A C 1.609 179.059 177.584 -0.224 0.000 1.169 152 A CA 1.463 53.317 52.037 -0.305 0.000 0.635 152 A CB -0.675 18.075 19.000 -0.417 0.000 0.810 152 A HN 0.249 nan 8.150 nan 0.000 0.445 153 G N -1.761 106.899 108.800 -0.233 0.000 2.532 153 G HA2 0.394 4.353 3.960 -0.002 0.000 0.291 153 G HA3 0.394 4.353 3.960 -0.002 0.000 0.291 153 G C -0.125 174.660 174.900 -0.191 0.000 1.349 153 G CA 0.134 45.132 45.100 -0.171 0.000 1.038 153 G HN 0.121 nan 8.290 nan 0.000 0.518 154 D N -0.821 119.503 120.400 -0.128 0.000 2.392 154 D HA 0.067 4.706 4.640 -0.002 0.000 0.206 154 D C 1.090 177.335 176.300 -0.091 0.000 1.046 154 D CA 0.114 54.050 54.000 -0.107 0.000 0.865 154 D CB 0.574 41.337 40.800 -0.063 0.000 0.969 154 D HN 0.242 nan 8.370 nan 0.000 0.509 155 R N 1.290 121.732 120.500 -0.097 0.000 2.679 155 R HA 0.216 4.554 4.340 -0.002 0.000 0.269 155 R C 0.884 177.197 176.300 0.022 0.000 1.076 155 R CA -0.147 55.910 56.100 -0.071 0.000 1.160 155 R CB 0.587 30.792 30.300 -0.158 0.000 1.054 155 R HN -0.018 nan 8.270 nan 0.000 0.507 156 S N 0.770 116.486 115.700 0.027 0.000 2.593 156 S HA 0.022 4.490 4.470 -0.002 0.000 0.269 156 S C 1.163 175.820 174.600 0.094 0.000 1.334 156 S CA -0.600 57.648 58.200 0.080 0.000 1.015 156 S CB 1.058 64.267 63.200 0.014 0.000 0.912 156 S HN 0.796 nan 8.310 nan 0.000 0.541 157 R N 0.946 121.464 120.500 0.031 0.000 2.241 157 R HA -0.084 4.254 4.340 -0.002 0.000 0.224 157 R C 1.437 177.641 176.300 -0.160 0.000 1.101 157 R CA 1.390 57.352 56.100 -0.230 0.000 0.995 157 R CB -0.567 29.394 30.300 -0.564 0.000 0.870 157 R HN 0.845 nan 8.270 nan 0.000 0.463 158 E N 1.503 121.645 120.200 -0.098 0.000 2.502 158 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 158 E C 0.818 177.378 176.600 -0.067 0.000 1.062 158 E CA 0.557 56.906 56.400 -0.085 0.000 0.867 158 E CB 0.177 29.838 29.700 -0.065 0.000 0.888 158 E HN 0.622 nan 8.360 nan 0.000 0.510 159 Q N 0.162 119.922 119.800 -0.066 0.000 2.317 159 Q HA 0.180 4.518 4.340 -0.002 0.000 0.220 159 Q C -0.118 175.835 176.000 -0.077 0.000 0.873 159 Q CA 0.070 55.826 55.803 -0.078 0.000 0.936 159 Q CB 1.635 30.302 28.738 -0.118 0.000 1.105 159 Q HN 0.059 nan 8.270 nan 0.000 0.520 160 V N 2.390 122.273 119.914 -0.052 0.000 2.257 160 V HA 0.349 4.467 4.120 -0.002 0.000 0.269 160 V C -0.332 175.744 176.094 -0.030 0.000 1.040 160 V CA -0.257 62.030 62.300 -0.021 0.000 0.813 160 V CB 0.431 32.281 31.823 0.046 0.000 1.065 160 V HN 0.148 nan 8.190 nan 0.000 0.457 161 I N 3.333 123.896 120.570 -0.010 0.000 2.336 161 I HA 0.638 4.807 4.170 -0.002 0.000 0.292 161 I C 0.934 177.069 176.117 0.030 0.000 0.991 161 I CA -0.262 61.034 61.300 -0.007 0.000 1.227 161 I CB 1.742 39.744 38.000 0.002 0.000 1.366 161 I HN 0.595 nan 8.210 nan 0.000 0.466 162 G N 5.299 114.107 108.800 0.013 0.000 2.343 162 G HA2 0.469 4.428 3.960 -0.002 0.000 0.319 162 G HA3 0.469 4.428 3.960 -0.002 0.000 0.319 162 G C -1.231 173.698 174.900 0.048 0.000 1.126 162 G CA -0.343 44.783 45.100 0.044 0.000 0.889 162 G HN 0.441 nan 8.290 nan 0.000 0.457 163 F N 2.781 122.690 119.950 -0.068 0.000 2.411 163 F HA 0.600 5.126 4.527 -0.002 0.000 0.350 163 F C 0.846 176.506 175.800 -0.232 0.000 1.114 163 F CA 0.824 58.757 58.000 -0.111 0.000 1.135 163 F CB 1.792 40.746 39.000 -0.077 0.000 1.120 163 F HN 0.613 nan 8.300 nan 0.000 0.495 164 G N 3.050 111.328 108.800 -0.870 0.000 4.253 164 G HA2 0.040 3.999 3.960 -0.002 0.000 0.169 164 G HA3 0.040 3.999 3.960 -0.002 0.000 0.169 164 G C 1.308 175.751 174.900 -0.761 0.000 1.295 164 G CA 0.321 44.813 45.100 -1.013 0.000 1.021 164 G HN 0.918 nan 8.290 nan 0.000 0.381 165 G N 1.009 109.534 108.800 -0.459 0.000 2.469 165 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.220 165 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.220 165 G C 1.734 176.465 174.900 -0.281 0.000 1.136 165 G CA 1.851 46.786 45.100 -0.276 0.000 0.759 165 G HN 0.534 nan 8.290 nan 0.000 0.562 166 R N -0.002 120.226 120.500 -0.453 0.000 2.152 166 R HA 0.026 4.365 4.340 -0.002 0.000 0.232 166 R C 2.203 178.402 176.300 -0.168 0.000 1.117 166 R CA 1.121 57.052 56.100 -0.281 0.000 0.981 166 R CB -0.626 29.494 30.300 -0.300 0.000 0.870 166 R HN 0.393 nan 8.270 nan 0.000 0.451 167 L N 0.070 121.106 121.223 -0.312 0.000 2.102 167 L HA 0.047 4.386 4.340 -0.002 0.000 0.202 167 L C 1.095 177.993 176.870 0.046 0.000 1.076 167 L CA 1.870 56.696 54.840 -0.024 0.000 0.761 167 L CB -0.575 41.506 42.059 0.037 0.000 0.921 167 L HN 0.103 nan 8.230 nan 0.000 0.444 168 D N -0.619 119.789 120.400 0.013 0.000 2.149 168 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 168 D C 2.165 178.513 176.300 0.080 0.000 0.990 168 D CA 1.536 55.570 54.000 0.058 0.000 0.839 168 D CB -0.108 40.703 40.800 0.018 0.000 0.948 168 D HN 0.332 nan 8.370 nan 0.000 0.460 169 S N 0.363 116.105 115.700 0.071 0.000 2.423 169 S HA -0.044 4.425 4.470 -0.002 0.000 0.231 169 S C 2.064 176.794 174.600 0.217 0.000 1.014 169 S CA 0.819 59.124 58.200 0.176 0.000 0.965 169 S CB -0.003 63.276 63.200 0.132 0.000 0.785 169 S HN 0.370 nan 8.310 nan 0.000 0.495 170 A N 2.085 125.005 122.820 0.168 0.000 1.897 170 A HA -0.047 4.272 4.320 -0.002 0.000 0.215 170 A C 2.138 179.854 177.584 0.220 0.000 1.181 170 A CA 0.975 53.118 52.037 0.177 0.000 0.620 170 A CB -0.358 18.738 19.000 0.160 0.000 0.821 170 A HN 0.411 nan 8.150 nan 0.000 0.443 171 R N -1.841 118.792 120.500 0.221 0.000 2.075 171 R HA -0.066 4.273 4.340 -0.002 0.000 0.232 171 R C 1.997 178.496 176.300 0.332 0.000 1.126 171 R CA 1.380 57.639 56.100 0.265 0.000 0.963 171 R CB -0.531 29.890 30.300 0.202 0.000 0.858 171 R HN 0.518 nan 8.270 nan 0.000 0.435 172 F N 2.288 122.290 119.950 0.086 0.000 2.069 172 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 172 F C 2.121 177.954 175.800 0.054 0.000 1.113 172 F CA 1.536 59.552 58.000 0.028 0.000 1.214 172 F CB -0.300 38.675 39.000 -0.042 0.000 0.978 172 F HN -0.182 nan 8.300 nan 0.000 0.474 173 R N -1.549 119.008 120.500 0.095 0.000 2.105 173 R HA -0.241 4.097 4.340 -0.002 0.000 0.239 173 R C 2.204 178.538 176.300 0.056 0.000 1.135 173 R CA 1.775 57.855 56.100 -0.034 0.000 0.967 173 R CB -1.047 29.277 30.300 0.040 0.000 0.861 173 R HN 0.461 nan 8.270 nan 0.000 0.442 174 Y N 1.656 121.990 120.300 0.057 0.000 2.145 174 Y HA -0.211 4.339 4.550 -0.001 0.000 0.286 174 Y C 2.113 178.062 175.900 0.081 0.000 1.145 174 Y CA 1.485 59.628 58.100 0.071 0.000 1.148 174 Y CB -0.357 38.156 38.460 0.088 0.000 0.981 174 Y HN -0.100 nan 8.280 nan 0.000 0.507 175 V N -1.380 118.451 119.914 -0.139 0.000 2.759 175 V HA -0.185 3.933 4.120 -0.002 0.000 0.256 175 V C 2.121 178.160 176.094 -0.091 0.000 1.080 175 V CA 1.753 63.935 62.300 -0.198 0.000 1.101 175 V CB -1.039 30.812 31.823 0.047 0.000 0.698 175 V HN 0.450 nan 8.190 nan 0.000 0.477 176 L N 1.641 122.841 121.223 -0.038 0.000 2.240 176 L HA -0.053 4.286 4.340 -0.002 0.000 0.211 176 L C 2.878 179.850 176.870 0.170 0.000 1.106 176 L CA 1.471 56.367 54.840 0.095 0.000 0.793 176 L CB -0.450 41.544 42.059 -0.109 0.000 0.927 176 L HN 0.587 nan 8.230 nan 0.000 0.446 177 S N -1.216 114.484 115.700 0.000 0.000 2.428 177 S HA -0.091 4.378 4.470 -0.002 0.000 0.230 177 S C 1.699 176.299 174.600 -0.001 0.000 1.014 177 S CA 0.466 58.678 58.200 0.021 0.000 0.957 177 S CB -0.149 63.054 63.200 0.005 0.000 0.784 177 S HN 0.367 nan 8.310 nan 0.000 0.499 178 E N 1.438 121.561 120.200 -0.127 0.000 2.046 178 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 178 E C 2.122 178.689 176.600 -0.056 0.000 0.982 178 E CA 1.170 57.492 56.400 -0.130 0.000 0.800 178 E CB -0.411 29.137 29.700 -0.253 0.000 0.756 178 E HN 0.531 nan 8.360 nan 0.000 0.449 179 E N 0.355 120.527 120.200 -0.046 0.000 2.077 179 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 179 E C 1.493 177.936 176.600 -0.262 0.000 0.989 179 E CA 1.113 57.420 56.400 -0.155 0.000 0.800 179 E CB -0.243 29.340 29.700 -0.195 0.000 0.746 179 E HN 0.182 nan 8.360 nan 0.000 0.452 180 F N 0.675 120.622 119.950 -0.006 0.000 2.749 180 F HA 0.172 4.696 4.527 -0.005 0.000 0.300 180 F C 0.076 175.867 175.800 -0.014 0.000 1.103 180 F CA 0.308 58.304 58.000 -0.006 0.000 1.342 180 F CB 0.280 39.279 39.000 -0.001 0.000 1.098 180 F HN -0.178 nan 8.300 nan 0.000 0.586 181 D N 1.187 121.661 120.400 0.123 0.000 2.812 181 D HA -0.143 4.496 4.640 -0.002 0.000 0.237 181 D C 0.001 176.353 176.300 0.086 0.000 1.162 181 D CA 0.906 54.949 54.000 0.071 0.000 0.740 181 D CB -0.930 39.894 40.800 0.039 0.000 1.000 181 D HN 0.310 nan 8.370 nan 0.000 0.416 182 A N 0.360 123.235 122.820 0.092 0.000 2.454 182 A HA 0.744 5.063 4.320 -0.002 0.000 0.302 182 A C -2.594 175.015 177.584 0.041 0.000 1.079 182 A CA -1.521 50.552 52.037 0.060 0.000 0.731 182 A CB 1.608 20.637 19.000 0.048 0.000 1.299 182 A HN -0.096 nan 8.150 nan 0.000 0.413 183 P HA 0.068 nan 4.420 nan 0.000 0.264 183 P C 1.019 178.337 177.300 0.029 0.000 1.193 183 P CA -0.011 63.108 63.100 0.032 0.000 0.763 183 P CB 0.845 32.558 31.700 0.021 0.000 0.810 184 V N 3.783 123.728 119.914 0.051 0.000 2.594 184 V HA -0.256 3.863 4.120 -0.002 0.000 0.253 184 V C 1.708 177.821 176.094 0.032 0.000 1.069 184 V CA 1.939 64.272 62.300 0.055 0.000 1.082 184 V CB -0.720 31.170 31.823 0.113 0.000 0.680 184 V HN 0.546 nan 8.190 nan 0.000 0.469 185 Q N -0.472 119.344 119.800 0.027 0.000 2.488 185 Q HA -0.061 4.278 4.340 -0.002 0.000 0.211 185 Q C 1.087 177.087 176.000 0.002 0.000 0.967 185 Q CA 0.855 56.668 55.803 0.016 0.000 0.926 185 Q CB -0.154 28.592 28.738 0.014 0.000 0.992 185 Q HN 0.602 nan 8.270 nan 0.000 0.506 186 N N -0.334 118.362 118.700 -0.008 0.000 2.236 186 N HA 0.070 4.809 4.740 -0.002 0.000 0.196 186 N C -0.679 174.797 175.510 -0.056 0.000 1.114 186 N CA 0.147 53.181 53.050 -0.027 0.000 0.859 186 N CB 1.056 39.528 38.487 -0.024 0.000 0.982 186 N HN -0.097 nan 8.380 nan 0.000 0.493 187 V N 0.297 120.179 119.914 -0.053 0.000 2.417 187 V HA 0.313 4.432 4.120 -0.002 0.000 0.291 187 V C -0.236 175.815 176.094 -0.072 0.000 1.024 187 V CA -0.683 61.560 62.300 -0.096 0.000 0.861 187 V CB 2.036 33.796 31.823 -0.104 0.000 0.985 187 V HN -0.083 nan 8.190 nan 0.000 0.436 188 E N 2.620 122.765 120.200 -0.092 0.000 2.176 188 E HA 0.769 5.118 4.350 -0.002 0.000 0.267 188 E C -0.186 176.365 176.600 -0.082 0.000 0.893 188 E CA -0.095 56.276 56.400 -0.050 0.000 0.761 188 E CB 1.588 31.264 29.700 -0.040 0.000 1.133 188 E HN 1.222 nan 8.360 nan 0.000 0.409 189 G N 1.799 110.581 108.800 -0.031 0.000 2.755 189 G HA2 0.542 4.500 3.960 -0.002 0.000 0.297 189 G HA3 0.542 4.500 3.960 -0.002 0.000 0.297 189 G C -0.797 174.264 174.900 0.269 0.000 1.441 189 G CA -0.400 44.691 45.100 -0.014 0.000 0.964 189 G HN 0.619 nan 8.290 nan 0.000 0.540 190 T N 1.215 116.025 114.554 0.427 0.000 2.909 190 T HA 0.620 4.968 4.350 -0.002 0.000 0.299 190 T C -0.595 174.206 174.700 0.167 0.000 1.073 190 T CA -0.363 61.941 62.100 0.340 0.000 0.999 190 T CB 1.582 70.690 68.868 0.400 0.000 1.098 190 T HN 0.428 nan 8.240 nan 0.000 0.477 191 I N 3.316 123.881 120.570 -0.009 0.000 2.436 191 I HA 0.464 4.633 4.170 -0.002 0.000 0.289 191 I C -0.547 175.486 176.117 -0.139 0.000 1.010 191 I CA -0.727 60.457 61.300 -0.193 0.000 1.098 191 I CB 1.376 39.197 38.000 -0.298 0.000 1.266 191 I HN 0.335 nan 8.210 nan 0.000 0.434 192 L N 4.624 125.754 121.223 -0.155 0.000 2.341 192 L HA 0.872 5.211 4.340 -0.002 0.000 0.267 192 L C 0.888 177.659 176.870 -0.165 0.000 1.022 192 L CA -0.552 54.193 54.840 -0.158 0.000 0.844 192 L CB 1.267 43.206 42.059 -0.198 0.000 1.436 192 L HN 0.802 nan 8.230 nan 0.000 0.483 193 G N 0.460 109.180 108.800 -0.135 0.000 2.499 193 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.232 193 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.232 193 G C -0.514 174.316 174.900 -0.116 0.000 1.251 193 G CA -0.048 44.888 45.100 -0.274 0.000 0.917 193 G HN 0.786 nan 8.290 nan 0.000 0.580 194 E N 0.256 120.358 120.200 -0.164 0.000 2.338 194 E HA 0.357 4.706 4.350 -0.002 0.000 0.272 194 E C -0.108 176.485 176.600 -0.012 0.000 1.029 194 E CA -0.472 55.893 56.400 -0.059 0.000 0.872 194 E CB 0.413 30.057 29.700 -0.093 0.000 1.015 194 E HN 0.637 nan 8.360 nan 0.000 0.417 195 H N 3.727 122.758 119.070 -0.065 0.000 3.216 195 H HA 0.365 4.920 4.556 -0.002 0.000 0.263 195 H C -0.139 175.160 175.328 -0.048 0.000 1.601 195 H CA 1.029 57.039 56.048 -0.064 0.000 1.509 195 H CB -0.391 29.343 29.762 -0.047 0.000 1.759 195 H HN 0.669 nan 8.280 nan 0.000 0.533 196 G N 2.811 111.498 108.800 -0.188 0.000 2.367 196 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.272 196 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.272 196 G C 0.136 174.956 174.900 -0.133 0.000 1.271 196 G CA -0.140 44.845 45.100 -0.192 0.000 0.893 196 G HN 0.357 nan 8.290 nan 0.000 0.485 197 D N 0.020 120.356 120.400 -0.107 0.000 2.182 197 D HA 0.129 4.768 4.640 -0.002 0.000 0.201 197 D C 2.062 178.301 176.300 -0.101 0.000 0.986 197 D CA 1.850 55.795 54.000 -0.091 0.000 0.847 197 D CB -0.034 40.722 40.800 -0.072 0.000 0.942 197 D HN 0.711 nan 8.370 nan 0.000 0.467 198 A N 0.854 123.603 122.820 -0.118 0.000 3.197 198 A HA 0.155 4.473 4.320 -0.002 0.000 0.263 198 A C 0.221 177.695 177.584 -0.183 0.000 1.524 198 A CA -0.470 51.476 52.037 -0.153 0.000 1.176 198 A CB -0.773 18.122 19.000 -0.175 0.000 1.096 198 A HN 0.323 nan 8.150 nan 0.000 0.655 199 Q N -0.623 119.084 119.800 -0.155 0.000 2.382 199 Q HA 0.545 4.884 4.340 -0.002 0.000 0.229 199 Q C -0.991 174.897 176.000 -0.186 0.000 1.006 199 Q CA -0.493 55.210 55.803 -0.167 0.000 0.916 199 Q CB 1.227 29.873 28.738 -0.153 0.000 1.235 199 Q HN 0.088 nan 8.270 nan 0.000 0.512 200 V N 2.489 122.281 119.914 -0.203 0.000 2.340 200 V HA 0.314 4.432 4.120 -0.002 0.000 0.277 200 V C -2.411 173.569 176.094 -0.190 0.000 1.017 200 V CA -1.790 60.404 62.300 -0.177 0.000 0.820 200 V CB 1.174 32.877 31.823 -0.200 0.000 1.028 200 V HN 0.740 nan 8.190 nan 0.000 0.436 201 P HA 0.182 nan 4.420 nan 0.000 0.282 201 P C 0.074 177.248 177.300 -0.209 0.000 1.274 201 P CA -0.049 62.745 63.100 -0.509 0.000 0.770 201 P CB 1.072 32.328 31.700 -0.740 0.000 0.867 202 V N 5.239 125.098 119.914 -0.092 0.000 2.052 202 V HA 0.026 4.145 4.120 -0.002 0.000 0.281 202 V C 1.078 177.291 176.094 0.198 0.000 1.668 202 V CA 0.343 62.733 62.300 0.150 0.000 1.621 202 V CB -1.999 29.999 31.823 0.292 0.000 1.488 202 V HN 0.509 nan 8.190 nan 0.000 0.513 203 F N 1.941 122.011 119.950 0.199 0.000 2.236 203 F HA -0.229 4.297 4.527 -0.003 0.000 0.302 203 F C 2.687 178.620 175.800 0.221 0.000 1.073 203 F CA 1.908 59.990 58.000 0.136 0.000 1.336 203 F CB -0.394 38.592 39.000 -0.024 0.000 1.040 203 F HN 0.557 nan 8.300 nan 0.000 0.507 204 S N -0.630 115.292 115.700 0.370 0.000 2.474 204 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 204 S C 1.446 176.159 174.600 0.187 0.000 0.997 204 S CA 0.894 59.257 58.200 0.271 0.000 0.949 204 S CB -0.362 62.969 63.200 0.219 0.000 0.766 204 S HN 0.444 nan 8.310 nan 0.000 0.517 205 K N 0.677 121.174 120.400 0.162 0.000 2.438 205 K HA 0.369 4.687 4.320 -0.002 0.000 0.205 205 K C -0.614 176.012 176.600 0.044 0.000 1.033 205 K CA -0.204 56.111 56.287 0.047 0.000 1.089 205 K CB 1.180 33.634 32.500 -0.076 0.000 0.857 205 K HN 0.152 nan 8.250 nan 0.000 0.522 206 V N 2.069 122.057 119.914 0.123 0.000 2.763 206 V HA 0.046 4.165 4.120 -0.002 0.000 0.306 206 V C 0.175 176.271 176.094 0.003 0.000 1.059 206 V CA 0.275 62.607 62.300 0.054 0.000 1.138 206 V CB 0.780 32.685 31.823 0.138 0.000 0.940 206 V HN 0.252 nan 8.190 nan 0.000 0.489 207 R N 3.187 123.635 120.500 -0.086 0.000 2.574 207 R HA 0.700 5.038 4.340 -0.002 0.000 0.288 207 R C -2.117 174.070 176.300 -0.189 0.000 1.004 207 R CA -0.482 55.548 56.100 -0.116 0.000 0.895 207 R CB 2.096 32.345 30.300 -0.085 0.000 1.191 207 R HN 0.489 nan 8.270 nan 0.000 0.444 208 V N 5.355 125.122 119.914 -0.245 0.000 2.482 208 V HA 0.245 4.364 4.120 -0.002 0.000 0.295 208 V C 0.013 176.001 176.094 -0.178 0.000 1.026 208 V CA -0.445 61.680 62.300 -0.292 0.000 0.856 208 V CB 1.573 33.026 31.823 -0.617 0.000 1.001 208 V HN 1.048 nan 8.190 nan 0.000 0.424 209 D N 2.262 122.594 120.400 -0.113 0.000 3.110 209 D HA -0.230 4.409 4.640 -0.002 0.000 0.175 209 D C 0.636 176.900 176.300 -0.061 0.000 1.727 209 D CA 2.769 56.728 54.000 -0.068 0.000 1.964 209 D CB -0.613 40.157 40.800 -0.049 0.000 1.348 209 D HN 1.328 nan 8.370 nan 0.000 0.416 210 T N -3.791 110.716 114.554 -0.079 0.000 3.048 210 T HA 0.039 4.387 4.350 -0.002 0.000 0.314 210 T C -2.045 172.601 174.700 -0.090 0.000 1.690 210 T CA -0.390 61.665 62.100 -0.076 0.000 0.988 210 T CB 0.025 68.848 68.868 -0.075 0.000 2.074 210 T HN -0.073 nan 8.240 nan 0.000 0.541 211 D N 3.275 123.636 120.400 -0.066 0.000 2.458 211 D HA 0.409 5.048 4.640 -0.002 0.000 0.258 211 D C -1.582 174.685 176.300 -0.054 0.000 1.134 211 D CA -0.780 53.194 54.000 -0.043 0.000 0.915 211 D CB 1.299 42.087 40.800 -0.019 0.000 1.028 211 D HN 0.576 nan 8.370 nan 0.000 0.508 220 F N 0.815 120.767 119.950 0.003 0.000 2.585 220 F HA 0.255 4.783 4.527 0.001 0.000 0.319 220 F C 0.622 176.338 175.800 -0.140 0.000 1.165 220 F CA -0.680 57.278 58.000 -0.070 0.000 0.949 220 F CB 1.847 40.750 39.000 -0.160 0.000 1.218 220 F HN 0.305 nan 8.300 nan 0.000 0.453 221 S N 1.092 116.809 115.700 0.028 0.000 2.593 221 S HA 0.382 4.850 4.470 -0.002 0.000 0.269 221 S C 1.359 175.904 174.600 -0.093 0.000 1.334 221 S CA -0.138 58.038 58.200 -0.040 0.000 1.015 221 S CB 1.403 64.580 63.200 -0.039 0.000 0.912 221 S HN 0.910 nan 8.310 nan 0.000 0.541 222 G N 0.944 109.667 108.800 -0.129 0.000 2.505 222 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.220 222 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.220 222 G C 0.751 175.575 174.900 -0.127 0.000 1.145 222 G CA 1.254 46.252 45.100 -0.170 0.000 0.761 222 G HN 0.799 nan 8.290 nan 0.000 0.571 223 D N 0.174 120.527 120.400 -0.079 0.000 2.178 223 D HA 0.022 4.660 4.640 -0.002 0.000 0.202 223 D C 2.443 178.716 176.300 -0.044 0.000 0.974 223 D CA 0.758 54.727 54.000 -0.052 0.000 0.841 223 D CB -0.050 40.728 40.800 -0.035 0.000 0.953 223 D HN 0.472 nan 8.370 nan 0.000 0.478 224 E N 0.234 120.412 120.200 -0.036 0.000 2.208 224 E HA -0.082 4.266 4.350 -0.002 0.000 0.193 224 E C 1.708 178.286 176.600 -0.037 0.000 0.988 224 E CA 0.602 57.012 56.400 0.016 0.000 0.828 224 E CB 0.133 29.892 29.700 0.099 0.000 0.763 224 E HN 0.247 nan 8.360 nan 0.000 0.478 225 K N 0.533 120.806 120.400 -0.211 0.000 2.103 225 K HA -0.089 4.229 4.320 -0.002 0.000 0.204 225 K C 2.310 178.833 176.600 -0.128 0.000 1.052 225 K CA 1.021 57.022 56.287 -0.477 0.000 0.945 225 K CB 0.163 32.212 32.500 -0.752 0.000 0.722 225 K HN -0.077 nan 8.250 nan 0.000 0.443 226 E N 0.281 120.439 120.200 -0.071 0.000 2.072 226 E HA -0.206 4.142 4.350 -0.002 0.000 0.191 226 E C 2.491 179.110 176.600 0.032 0.000 0.985 226 E CA 1.448 57.847 56.400 -0.001 0.000 0.801 226 E CB -0.863 28.832 29.700 -0.009 0.000 0.750 226 E HN 0.631 nan 8.360 nan 0.000 0.452 227 Q N 0.294 120.107 119.800 0.023 0.000 2.170 227 Q HA 0.003 4.341 4.340 -0.002 0.000 0.203 227 Q C 2.282 178.326 176.000 0.074 0.000 0.976 227 Q CA 1.809 57.635 55.803 0.037 0.000 0.858 227 Q CB -0.863 27.888 28.738 0.021 0.000 0.907 227 Q HN 0.530 nan 8.270 nan 0.000 0.433 228 L N -0.463 120.829 121.223 0.115 0.000 2.072 228 L HA -0.062 4.277 4.340 -0.002 0.000 0.205 228 L C 2.653 179.652 176.870 0.215 0.000 1.079 228 L CA 0.947 55.905 54.840 0.196 0.000 0.752 228 L CB -0.164 42.090 42.059 0.325 0.000 0.906 228 L HN 0.393 nan 8.230 nan 0.000 0.436 229 L N -0.886 120.464 121.223 0.212 0.000 2.141 229 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 229 L C 2.539 179.468 176.870 0.098 0.000 1.094 229 L CA 1.187 56.122 54.840 0.159 0.000 0.763 229 L CB -0.979 41.167 42.059 0.146 0.000 0.908 229 L HN 0.317 nan 8.230 nan 0.000 0.437 230 G N -0.641 108.209 108.800 0.083 0.000 2.403 230 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.216 230 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.216 230 G C 1.133 176.074 174.900 0.070 0.000 1.154 230 G CA 0.464 45.601 45.100 0.061 0.000 0.784 230 G HN 0.260 nan 8.290 nan 0.000 0.538 231 D N 0.343 120.794 120.400 0.085 0.000 2.097 231 D HA -0.098 4.541 4.640 -0.002 0.000 0.195 231 D C 2.410 178.777 176.300 0.112 0.000 0.989 231 D CA 0.516 54.569 54.000 0.088 0.000 0.827 231 D CB -0.368 40.482 40.800 0.083 0.000 0.966 231 D HN 0.208 nan 8.370 nan 0.000 0.456 232 L N 0.991 122.291 121.223 0.129 0.000 1.971 232 L HA -0.272 4.066 4.340 -0.002 0.000 0.215 232 L C 2.422 179.351 176.870 0.099 0.000 1.072 232 L CA 1.927 56.849 54.840 0.137 0.000 0.758 232 L CB -0.771 41.361 42.059 0.121 0.000 0.889 232 L HN -0.065 nan 8.230 nan 0.000 0.433 233 Q N -0.403 119.438 119.800 0.068 0.000 2.096 233 Q HA -0.275 4.063 4.340 -0.002 0.000 0.204 233 Q C 2.208 178.239 176.000 0.051 0.000 0.982 233 Q CA 2.281 58.110 55.803 0.044 0.000 0.850 233 Q CB -0.368 28.387 28.738 0.029 0.000 0.901 233 Q HN 0.661 nan 8.270 nan 0.000 0.422 234 E N -0.901 119.337 120.200 0.063 0.000 2.051 234 E HA -0.187 4.161 4.350 -0.002 0.000 0.192 234 E C 1.921 178.570 176.600 0.080 0.000 0.991 234 E CA 1.238 57.676 56.400 0.063 0.000 0.799 234 E CB -0.300 29.439 29.700 0.065 0.000 0.748 234 E HN 0.395 nan 8.360 nan 0.000 0.449 235 S N -0.358 115.412 115.700 0.116 0.000 2.383 235 S HA -0.157 4.312 4.470 -0.002 0.000 0.229 235 S C 1.932 176.592 174.600 0.101 0.000 1.030 235 S CA 1.264 59.551 58.200 0.146 0.000 1.002 235 S CB -0.213 63.136 63.200 0.247 0.000 0.829 235 S HN 0.424 nan 8.310 nan 0.000 0.467 236 A N 1.523 124.395 122.820 0.087 0.000 1.898 236 A HA 0.036 4.354 4.320 -0.002 0.000 0.216 236 A C 2.203 179.809 177.584 0.037 0.000 1.181 236 A CA 1.452 53.526 52.037 0.061 0.000 0.620 236 A CB -0.529 18.500 19.000 0.049 0.000 0.819 236 A HN 0.525 nan 8.150 nan 0.000 0.442 237 M N 0.152 119.773 119.600 0.034 0.000 2.213 237 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 237 M C 1.337 177.650 176.300 0.021 0.000 1.062 237 M CA 1.142 56.454 55.300 0.021 0.000 1.105 237 M CB -1.493 31.119 32.600 0.020 0.000 1.385 237 M HN 0.344 nan 8.290 nan 0.000 0.417 238 D N 0.317 120.737 120.400 0.034 0.000 2.133 238 D HA -0.139 4.500 4.640 -0.002 0.000 0.192 238 D C 2.191 178.500 176.300 0.015 0.000 1.001 238 D CA 1.325 55.344 54.000 0.032 0.000 0.844 238 D CB -0.214 40.615 40.800 0.049 0.000 0.944 238 D HN 0.190 nan 8.370 nan 0.000 0.447 239 V N 1.166 121.087 119.914 0.012 0.000 2.239 239 V HA -0.177 3.941 4.120 -0.002 0.000 0.242 239 V C 2.611 178.692 176.094 -0.021 0.000 1.038 239 V CA 1.030 63.324 62.300 -0.010 0.000 1.002 239 V CB -0.500 31.320 31.823 -0.005 0.000 0.641 239 V HN 0.147 nan 8.190 nan 0.000 0.449 240 I N 0.204 120.768 120.570 -0.010 0.000 2.069 240 I HA -0.311 3.858 4.170 -0.002 0.000 0.237 240 I C 2.625 178.732 176.117 -0.017 0.000 1.053 240 I CA 2.218 63.508 61.300 -0.015 0.000 1.311 240 I CB -0.563 37.432 38.000 -0.009 0.000 1.030 240 I HN 0.421 nan 8.210 nan 0.000 0.398 241 E N 0.383 120.578 120.200 -0.009 0.000 2.033 241 E HA -0.101 4.248 4.350 -0.002 0.000 0.189 241 E C 2.414 179.010 176.600 -0.008 0.000 0.979 241 E CA 0.693 57.088 56.400 -0.008 0.000 0.802 241 E CB -0.049 29.649 29.700 -0.002 0.000 0.763 241 E HN 0.402 nan 8.360 nan 0.000 0.449 242 R N 1.048 121.546 120.500 -0.003 0.000 2.062 242 R HA -0.065 4.274 4.340 -0.002 0.000 0.229 242 R C 2.433 178.727 176.300 -0.009 0.000 1.128 242 R CA 1.221 57.321 56.100 -0.001 0.000 0.960 242 R CB -0.152 30.154 30.300 0.009 0.000 0.855 242 R HN -0.010 nan 8.270 nan 0.000 0.432 243 K N -0.538 119.851 120.400 -0.019 0.000 2.062 243 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 243 K C 1.014 177.586 176.600 -0.048 0.000 1.051 243 K CA 1.663 57.928 56.287 -0.036 0.000 0.941 243 K CB 0.240 32.704 32.500 -0.060 0.000 0.719 243 K HN 0.316 nan 8.250 nan 0.000 0.440 244 G N -0.548 108.224 108.800 -0.046 0.000 2.201 244 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.212 244 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.212 244 G C -0.038 174.826 174.900 -0.060 0.000 0.994 244 G CA 0.001 45.074 45.100 -0.046 0.000 0.644 244 G HN 0.799 nan 8.290 nan 0.000 0.508 245 A N -0.777 121.994 122.820 -0.082 0.000 2.583 245 A HA 0.812 5.130 4.320 -0.002 0.000 0.298 245 A C -0.132 177.376 177.584 -0.128 0.000 1.055 245 A CA 0.693 52.673 52.037 -0.095 0.000 0.714 245 A CB 0.295 19.229 19.000 -0.110 0.000 1.277 245 A HN 1.896 nan 8.150 nan 0.000 0.406 246 T N -0.719 113.780 114.554 -0.092 0.000 2.794 246 T HA 0.575 4.924 4.350 -0.002 0.000 0.296 246 T C 0.302 174.911 174.700 -0.151 0.000 0.949 246 T CA 0.596 62.644 62.100 -0.087 0.000 1.101 246 T CB 1.502 70.370 68.868 0.001 0.000 0.905 246 T HN 0.826 nan 8.240 nan 0.000 0.516 247 E N 1.870 121.915 120.200 -0.258 0.000 3.596 247 E HA 0.157 4.506 4.350 -0.002 0.000 0.188 247 E C 1.067 177.592 176.600 -0.126 0.000 1.232 247 E CA -0.421 55.762 56.400 -0.362 0.000 1.460 247 E CB 0.008 29.198 29.700 -0.849 0.000 1.513 247 E HN 0.810 nan 8.360 nan 0.000 0.530 248 W N 1.231 122.548 121.300 0.028 0.000 2.388 248 W HA 0.078 4.737 4.660 -0.002 0.000 0.294 248 W C 2.066 178.616 176.519 0.052 0.000 1.212 248 W CA 0.273 57.641 57.345 0.038 0.000 1.271 248 W CB -0.355 29.122 29.460 0.028 0.000 1.126 248 W HN 0.289 nan 8.180 nan 0.000 0.535 249 G N 2.290 111.238 108.800 0.247 0.000 2.586 249 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.218 249 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.218 249 G C -0.384 174.656 174.900 0.234 0.000 1.216 249 G CA 1.649 46.871 45.100 0.204 0.000 0.786 249 G HN 0.129 nan 8.290 nan 0.000 0.583 250 P HA 0.028 nan 4.420 nan 0.000 0.218 250 P C 2.094 179.370 177.300 -0.039 0.000 1.152 250 P CA 1.853 65.057 63.100 0.174 0.000 0.826 250 P CB -0.182 31.579 31.700 0.101 0.000 0.790 251 A N 0.901 123.744 122.820 0.039 0.000 1.892 251 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 251 A C 2.539 180.161 177.584 0.064 0.000 1.188 251 A CA 2.485 54.549 52.037 0.044 0.000 0.631 251 A CB -1.283 17.831 19.000 0.191 0.000 0.822 251 A HN 0.078 nan 8.150 nan 0.000 0.447 252 R N -0.188 120.396 120.500 0.140 0.000 2.092 252 R HA -0.001 4.338 4.340 -0.002 0.000 0.231 252 R C 2.159 178.562 176.300 0.173 0.000 1.119 252 R CA 1.825 58.002 56.100 0.129 0.000 0.970 252 R CB -1.251 29.126 30.300 0.127 0.000 0.864 252 R HN 0.386 nan 8.270 nan 0.000 0.440 253 G N -0.306 108.646 108.800 0.255 0.000 2.440 253 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 253 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 253 G C 1.407 176.524 174.900 0.362 0.000 1.154 253 G CA 1.035 46.415 45.100 0.466 0.000 0.767 253 G HN 0.235 nan 8.290 nan 0.000 0.552 254 V N 1.521 121.341 119.914 -0.157 0.000 2.261 254 V HA -0.127 3.992 4.120 -0.002 0.000 0.246 254 V C 3.348 179.425 176.094 -0.027 0.000 1.047 254 V CA 2.080 64.195 62.300 -0.309 0.000 1.015 254 V CB -0.904 30.625 31.823 -0.490 0.000 0.642 254 V HN 0.475 nan 8.190 nan 0.000 0.446 255 A N -1.134 121.692 122.820 0.010 0.000 1.940 255 A HA -0.316 4.003 4.320 -0.002 0.000 0.219 255 A C 2.161 179.824 177.584 0.131 0.000 1.176 255 A CA 2.233 54.298 52.037 0.047 0.000 0.631 255 A CB -0.992 18.025 19.000 0.029 0.000 0.814 255 A HN 0.784 nan 8.150 nan 0.000 0.446 256 H N -1.076 118.032 119.070 0.063 0.000 2.321 256 H HA -0.087 4.468 4.556 -0.002 0.000 0.300 256 H C 2.090 177.471 175.328 0.088 0.000 1.087 256 H CA 1.672 57.771 56.048 0.084 0.000 1.319 256 H CB -0.118 29.713 29.762 0.115 0.000 1.379 256 H HN 0.458 nan 8.280 nan 0.000 0.501 257 M N 0.035 119.699 119.600 0.108 0.000 2.229 257 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 257 M C 2.345 178.663 176.300 0.031 0.000 1.063 257 M CA 0.780 56.087 55.300 0.011 0.000 1.114 257 M CB 0.251 32.906 32.600 0.091 0.000 1.387 257 M HN 0.173 nan 8.290 nan 0.000 0.420 258 V N 0.114 120.056 119.914 0.046 0.000 2.453 258 V HA -0.225 3.893 4.120 -0.002 0.000 0.247 258 V C 2.149 178.243 176.094 -0.000 0.000 1.048 258 V CA 1.957 64.268 62.300 0.019 0.000 1.049 258 V CB -0.666 31.162 31.823 0.009 0.000 0.672 258 V HN 0.520 nan 8.190 nan 0.000 0.457 259 E N 0.605 120.824 120.200 0.030 0.000 2.107 259 E HA -0.166 4.182 4.350 -0.002 0.000 0.191 259 E C 2.202 178.847 176.600 0.075 0.000 0.982 259 E CA 1.181 57.589 56.400 0.014 0.000 0.809 259 E CB -0.217 29.555 29.700 0.120 0.000 0.756 259 E HN 0.541 nan 8.360 nan 0.000 0.459 260 A N 0.789 123.664 122.820 0.092 0.000 1.933 260 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 260 A C 2.106 179.721 177.584 0.053 0.000 1.175 260 A CA 1.255 53.338 52.037 0.076 0.000 0.628 260 A CB -0.467 18.534 19.000 0.002 0.000 0.814 260 A HN 0.343 nan 8.150 nan 0.000 0.444 261 I N -0.607 119.979 120.570 0.026 0.000 2.235 261 I HA -0.160 4.009 4.170 -0.002 0.000 0.241 261 I C 2.308 178.434 176.117 0.014 0.000 1.085 261 I CA 0.814 62.126 61.300 0.019 0.000 1.378 261 I CB -0.236 37.771 38.000 0.013 0.000 1.076 261 I HN 0.246 nan 8.210 nan 0.000 0.415 262 L N -0.134 121.073 121.223 -0.026 0.000 2.131 262 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 262 L C 2.060 178.897 176.870 -0.056 0.000 1.092 262 L CA 1.180 55.972 54.840 -0.078 0.000 0.759 262 L CB -0.713 41.240 42.059 -0.176 0.000 0.903 262 L HN 0.415 nan 8.230 nan 0.000 0.435 263 H N -0.969 118.120 119.070 0.032 0.000 2.551 263 H HA 0.041 4.595 4.556 -0.002 0.000 0.271 263 H C 0.032 175.376 175.328 0.027 0.000 0.984 263 H CA -0.060 56.006 56.048 0.029 0.000 1.164 263 H CB -0.071 29.712 29.762 0.034 0.000 1.437 263 H HN 0.184 nan 8.280 nan 0.000 0.550 264 D N 0.822 121.298 120.400 0.127 0.000 2.697 264 D HA -0.169 4.470 4.640 -0.002 0.000 0.235 264 D C 1.369 177.716 176.300 0.077 0.000 1.167 264 D CA 1.022 55.070 54.000 0.080 0.000 0.656 264 D CB -0.887 39.952 40.800 0.065 0.000 1.025 264 D HN 0.544 nan 8.370 nan 0.000 0.419 265 T N -3.033 111.573 114.554 0.088 0.000 2.985 265 T HA 0.226 4.575 4.350 -0.002 0.000 0.266 265 T C 2.022 176.755 174.700 0.055 0.000 1.076 265 T CA 1.108 63.253 62.100 0.075 0.000 1.135 265 T CB 0.067 68.993 68.868 0.096 0.000 0.890 265 T HN 1.144 nan 8.240 nan 0.000 0.480 266 G N 1.455 110.283 108.800 0.047 0.000 2.159 266 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.256 266 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.256 266 G C -0.120 174.808 174.900 0.046 0.000 0.977 266 G CA 0.352 45.475 45.100 0.039 0.000 0.652 266 G HN 1.009 nan 8.290 nan 0.000 0.531 267 E N 0.228 120.459 120.200 0.052 0.000 2.392 267 E HA 0.408 4.757 4.350 -0.002 0.000 0.264 267 E C 0.215 176.842 176.600 0.045 0.000 1.024 267 E CA -0.429 56.008 56.400 0.061 0.000 0.903 267 E CB 0.787 30.533 29.700 0.077 0.000 0.963 267 E HN 0.188 nan 8.360 nan 0.000 0.432 268 V N 6.255 126.215 119.914 0.076 0.000 2.407 268 V HA 0.384 4.503 4.120 -0.002 0.000 0.278 268 V C 0.056 176.199 176.094 0.082 0.000 1.037 268 V CA -0.391 61.964 62.300 0.092 0.000 0.900 268 V CB 0.576 32.508 31.823 0.182 0.000 0.983 268 V HN 0.608 nan 8.190 nan 0.000 0.459 269 L N 6.542 127.774 121.223 0.014 0.000 2.465 269 L HA 0.537 4.875 4.340 -0.002 0.000 0.257 269 L C -2.597 174.226 176.870 -0.079 0.000 0.988 269 L CA -1.888 52.939 54.840 -0.021 0.000 0.827 269 L CB 3.531 45.532 42.059 -0.096 0.000 1.397 269 L HN 0.386 nan 8.230 nan 0.000 0.410 270 P HA 0.219 nan 4.420 nan 0.000 0.267 270 P C -1.283 175.913 177.300 -0.173 0.000 1.205 270 P CA 0.019 63.022 63.100 -0.162 0.000 0.765 270 P CB 1.299 32.910 31.700 -0.148 0.000 0.828 271 A N 2.550 125.272 122.820 -0.164 0.000 2.547 271 A HA 0.473 4.792 4.320 -0.002 0.000 0.297 271 A C -0.413 177.088 177.584 -0.138 0.000 1.056 271 A CA -0.641 51.308 52.037 -0.146 0.000 0.688 271 A CB 1.363 20.299 19.000 -0.108 0.000 1.282 271 A HN 0.390 nan 8.150 nan 0.000 0.400 272 S N 0.847 116.476 115.700 -0.117 0.000 2.474 272 S HA 0.584 5.053 4.470 -0.002 0.000 0.276 272 S C -0.004 174.519 174.600 -0.128 0.000 1.227 272 S CA 0.293 58.429 58.200 -0.106 0.000 1.050 272 S CB -0.421 62.748 63.200 -0.053 0.000 0.939 272 S HN 2.012 nan 8.310 nan 0.000 0.490 273 V N 2.560 122.355 119.914 -0.199 0.000 3.202 273 V HA 0.733 4.852 4.120 -0.002 0.000 0.306 273 V C -0.932 174.974 176.094 -0.312 0.000 1.283 273 V CA -1.424 60.738 62.300 -0.230 0.000 1.065 273 V CB 1.592 33.284 31.823 -0.219 0.000 1.079 273 V HN 0.636 nan 8.190 nan 0.000 0.448 274 K N 1.626 121.797 120.400 -0.382 0.000 2.349 274 K HA 0.542 4.860 4.320 -0.002 0.000 0.288 274 K C -0.783 175.604 176.600 -0.355 0.000 1.058 274 K CA -0.064 55.966 56.287 -0.428 0.000 0.953 274 K CB -0.083 31.960 32.500 -0.762 0.000 0.997 274 K HN 0.759 nan 8.250 nan 0.000 0.477 275 L N 4.507 125.552 121.223 -0.297 0.000 2.312 275 L HA 0.344 4.683 4.340 -0.002 0.000 0.281 275 L C 0.157 176.952 176.870 -0.124 0.000 1.070 275 L CA -0.221 54.489 54.840 -0.217 0.000 0.805 275 L CB 1.277 43.193 42.059 -0.239 0.000 1.174 275 L HN 0.710 nan 8.230 nan 0.000 0.434 276 E N 2.450 122.596 120.200 -0.091 0.000 3.898 276 E HA 0.302 4.651 4.350 -0.002 0.000 0.219 276 E C 0.597 177.179 176.600 -0.030 0.000 1.207 276 E CA 0.081 56.450 56.400 -0.052 0.000 1.240 276 E CB 1.141 30.804 29.700 -0.062 0.000 1.239 276 E HN 0.986 nan 8.360 nan 0.000 0.422 277 G N 1.422 110.220 108.800 -0.004 0.000 2.238 277 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 277 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 277 G C 0.168 175.062 174.900 -0.010 0.000 0.996 277 G CA -0.538 44.558 45.100 -0.006 0.000 0.632 277 G HN 0.325 nan 8.290 nan 0.000 0.503 278 E N -0.312 119.886 120.200 -0.004 0.000 2.414 278 E HA 0.546 4.894 4.350 -0.002 0.000 0.263 278 E C 0.807 177.509 176.600 0.169 0.000 1.000 278 E CA -0.038 56.352 56.400 -0.016 0.000 0.914 278 E CB -0.203 29.490 29.700 -0.012 0.000 0.948 278 E HN 0.477 nan 8.360 nan 0.000 0.444 279 F N 0.738 120.674 119.950 -0.022 0.000 2.973 279 F HA -0.273 4.252 4.527 -0.003 0.000 0.299 279 F C 1.047 176.718 175.800 -0.215 0.000 0.737 279 F CA 1.035 59.027 58.000 -0.013 0.000 1.151 279 F CB -1.704 37.397 39.000 0.168 0.000 1.440 279 F HN 0.851 nan 8.300 nan 0.000 0.367 283 E N -0.562 119.754 120.200 0.193 0.000 2.445 283 E HA 0.367 4.715 4.350 -0.002 0.000 0.279 283 E C -1.040 175.606 176.600 0.076 0.000 1.018 283 E CA -0.941 55.510 56.400 0.084 0.000 0.816 283 E CB 2.151 31.887 29.700 0.059 0.000 1.356 283 E HN 0.421 nan 8.360 nan 0.000 0.462 284 D N -0.702 119.721 120.400 0.039 0.000 2.751 284 D HA -0.190 4.449 4.640 -0.002 0.000 0.233 284 D C -1.119 175.205 176.300 0.040 0.000 1.149 284 D CA 2.151 56.178 54.000 0.045 0.000 0.682 284 D CB -0.669 40.173 40.800 0.069 0.000 1.068 284 D HN 0.634 nan 8.370 nan 0.000 0.429 285 T N -1.884 112.671 114.554 0.002 0.000 2.769 285 T HA 0.802 5.150 4.350 -0.002 0.000 0.306 285 T C -2.058 172.590 174.700 -0.086 0.000 1.400 285 T CA 0.058 62.165 62.100 0.012 0.000 1.007 285 T CB 1.493 70.427 68.868 0.109 0.000 1.392 285 T HN 0.679 nan 8.240 nan 0.000 0.500 286 A N 2.218 125.005 122.820 -0.056 0.000 2.465 286 A HA 0.822 5.140 4.320 -0.002 0.000 0.292 286 A C -1.288 176.279 177.584 -0.028 0.000 1.041 286 A CA -0.673 51.254 52.037 -0.183 0.000 0.718 286 A CB 0.484 19.377 19.000 -0.179 0.000 1.266 286 A HN 1.226 nan 8.150 nan 0.000 0.403 287 F N 0.241 120.113 119.950 -0.129 0.000 3.090 287 F HA 0.834 5.359 4.527 -0.002 0.000 0.324 287 F C 0.357 176.065 175.800 -0.153 0.000 1.189 287 F CA -0.865 57.054 58.000 -0.135 0.000 0.907 287 F CB 0.480 39.383 39.000 -0.161 0.000 1.445 287 F HN 0.814 nan 8.300 nan 0.000 0.500 288 G N 0.630 109.542 108.800 0.187 0.000 2.380 288 G HA2 0.554 4.512 3.960 -0.002 0.000 0.262 288 G HA3 0.554 4.512 3.960 -0.002 0.000 0.262 288 G C -0.983 173.897 174.900 -0.033 0.000 1.243 288 G CA 0.030 45.129 45.100 -0.002 0.000 0.865 288 G HN 1.444 nan 8.290 nan 0.000 0.513 289 V N 0.002 119.818 119.914 -0.163 0.000 3.188 289 V HA 0.733 4.851 4.120 -0.002 0.000 0.305 289 V C -2.920 173.023 176.094 -0.252 0.000 1.232 289 V CA -2.950 59.224 62.300 -0.211 0.000 1.043 289 V CB 2.166 33.910 31.823 -0.132 0.000 1.068 289 V HN 0.490 nan 8.190 nan 0.000 0.439 290 P HA 0.387 nan 4.420 nan 0.000 0.270 290 P C -0.541 176.647 177.300 -0.188 0.000 1.242 290 P CA 0.116 62.953 63.100 -0.438 0.000 0.768 290 P CB 0.786 31.889 31.700 -0.995 0.000 0.820 291 V N 1.538 121.384 119.914 -0.114 0.000 2.789 291 V HA 0.574 4.693 4.120 -0.002 0.000 0.311 291 V C -0.226 175.852 176.094 -0.026 0.000 1.073 291 V CA -1.322 60.937 62.300 -0.067 0.000 0.921 291 V CB 2.398 34.174 31.823 -0.080 0.000 1.009 291 V HN 0.315 nan 8.190 nan 0.000 0.426 292 R N 3.360 123.854 120.500 -0.009 0.000 2.234 292 R HA 0.602 4.941 4.340 -0.002 0.000 0.324 292 R C -1.070 175.227 176.300 -0.005 0.000 1.054 292 R CA -0.523 55.583 56.100 0.009 0.000 0.912 292 R CB 0.733 31.044 30.300 0.018 0.000 1.030 292 R HN 0.877 nan 8.270 nan 0.000 0.455 293 L N 4.037 125.258 121.223 -0.003 0.000 2.307 293 L HA 0.623 4.961 4.340 -0.002 0.000 0.282 293 L C 0.693 177.569 176.870 0.011 0.000 1.051 293 L CA -0.325 54.511 54.840 -0.006 0.000 0.804 293 L CB 1.829 43.875 42.059 -0.021 0.000 1.197 293 L HN 0.914 nan 8.230 nan 0.000 0.431 294 G N 0.266 109.073 108.800 0.012 0.000 2.561 294 G HA2 0.175 4.133 3.960 -0.002 0.000 0.310 294 G HA3 0.175 4.133 3.960 -0.002 0.000 0.310 294 G C 0.088 175.000 174.900 0.019 0.000 1.292 294 G CA -0.172 44.941 45.100 0.022 0.000 0.811 294 G HN 0.394 nan 8.290 nan 0.000 0.482 295 S N 0.186 115.900 115.700 0.023 0.000 2.420 295 S HA -0.118 4.351 4.470 -0.002 0.000 0.237 295 S C 1.778 176.386 174.600 0.014 0.000 1.023 295 S CA 1.373 59.586 58.200 0.021 0.000 0.991 295 S CB -0.147 63.067 63.200 0.025 0.000 0.792 295 S HN 0.503 nan 8.310 nan 0.000 0.488 296 N N 0.275 118.980 118.700 0.007 0.000 2.336 296 N HA 0.213 4.951 4.740 -0.002 0.000 0.189 296 N C 1.202 176.707 175.510 -0.010 0.000 1.113 296 N CA 0.789 53.839 53.050 -0.001 0.000 0.858 296 N CB 0.765 39.249 38.487 -0.005 0.000 0.970 296 N HN 0.476 nan 8.380 nan 0.000 0.471 297 G N 0.352 109.148 108.800 -0.006 0.000 3.035 297 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 297 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 297 G C -0.618 174.270 174.900 -0.021 0.000 1.524 297 G CA -0.235 44.857 45.100 -0.013 0.000 1.038 297 G HN 0.048 nan 8.290 nan 0.000 0.561 298 V N 3.449 123.342 119.914 -0.036 0.000 2.427 298 V HA 0.448 4.566 4.120 -0.002 0.000 0.268 298 V C 0.609 176.682 176.094 -0.035 0.000 1.046 298 V CA -0.220 62.054 62.300 -0.043 0.000 0.970 298 V CB 1.227 33.010 31.823 -0.067 0.000 1.001 298 V HN 0.552 nan 8.190 nan 0.000 0.476 302 I N 1.725 122.258 120.570 -0.062 0.000 2.331 302 I HA 0.315 4.484 4.170 -0.002 0.000 0.292 302 I C -0.441 175.630 176.117 -0.077 0.000 0.998 302 I CA -1.257 60.000 61.300 -0.071 0.000 1.267 302 I CB 1.658 39.612 38.000 -0.077 0.000 1.386 302 I HN 0.302 nan 8.210 nan 0.000 0.476 303 V N 6.158 126.035 119.914 -0.062 0.000 2.350 303 V HA 0.162 4.281 4.120 -0.002 0.000 0.276 303 V C 0.250 176.288 176.094 -0.095 0.000 1.028 303 V CA -0.644 61.651 62.300 -0.008 0.000 0.860 303 V CB 0.859 32.773 31.823 0.152 0.000 0.990 303 V HN 0.692 nan 8.190 nan 0.000 0.453 304 E N 5.249 125.321 120.200 -0.213 0.000 1.861 304 E HA 0.109 4.458 4.350 -0.002 0.000 0.263 304 E C -0.703 175.865 176.600 -0.053 0.000 1.137 304 E CA -0.419 55.625 56.400 -0.592 0.000 0.944 304 E CB 0.360 29.575 29.700 -0.809 0.000 1.092 304 E HN 0.576 nan 8.360 nan 0.000 0.420 305 W N 1.570 122.913 121.300 0.071 0.000 2.187 305 W HA -0.016 4.643 4.660 -0.001 0.000 0.348 305 W C 0.778 177.401 176.519 0.174 0.000 1.282 305 W CA -0.612 56.824 57.345 0.150 0.000 1.271 305 W CB -0.065 29.531 29.460 0.227 0.000 1.170 305 W HN 0.343 nan 8.180 nan 0.000 0.583 306 D N 2.615 123.210 120.400 0.325 0.000 2.411 306 D HA 0.301 4.940 4.640 -0.002 0.000 0.225 306 D C -0.469 175.981 176.300 0.250 0.000 1.156 306 D CA -0.039 54.097 54.000 0.228 0.000 0.874 306 D CB 0.046 40.922 40.800 0.127 0.000 1.034 306 D HN 0.147 nan 8.370 nan 0.000 0.502 307 L N 2.318 123.716 121.223 0.292 0.000 2.399 307 L HA 0.326 4.665 4.340 -0.002 0.000 0.265 307 L C 0.682 177.669 176.870 0.195 0.000 1.089 307 L CA -1.211 53.784 54.840 0.258 0.000 0.802 307 L CB 0.933 43.151 42.059 0.266 0.000 1.180 307 L HN 0.442 nan 8.230 nan 0.000 0.454 308 D N -0.914 119.600 120.400 0.190 0.000 2.357 308 D HA -0.018 4.621 4.640 -0.002 0.000 0.242 308 D C 0.413 176.815 176.300 0.171 0.000 1.153 308 D CA -0.400 53.702 54.000 0.171 0.000 0.918 308 D CB 0.632 41.537 40.800 0.175 0.000 1.181 308 D HN 0.386 nan 8.370 nan 0.000 0.435 309 D N -0.223 120.265 120.400 0.147 0.000 2.157 309 D HA -0.280 4.358 4.640 -0.002 0.000 0.191 309 D C 1.453 177.835 176.300 0.138 0.000 1.004 309 D CA 1.446 55.523 54.000 0.128 0.000 0.854 309 D CB -0.583 40.285 40.800 0.114 0.000 0.936 309 D HN 0.593 nan 8.370 nan 0.000 0.446 310 Y N 1.532 121.870 120.300 0.063 0.000 2.097 310 Y HA -0.213 4.336 4.550 -0.001 0.000 0.282 310 Y C 2.088 178.020 175.900 0.055 0.000 1.152 310 Y CA 1.955 60.087 58.100 0.054 0.000 1.136 310 Y CB -0.149 38.346 38.460 0.059 0.000 0.975 310 Y HN 0.064 nan 8.280 nan 0.000 0.498 311 E N -0.501 119.788 120.200 0.147 0.000 2.150 311 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 311 E C 2.127 178.714 176.600 -0.021 0.000 0.985 311 E CA 1.187 57.621 56.400 0.057 0.000 0.814 311 E CB -0.223 29.585 29.700 0.180 0.000 0.752 311 E HN 0.647 nan 8.360 nan 0.000 0.466 312 Q N 0.549 120.372 119.800 0.037 0.000 2.167 312 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 312 Q C 1.336 177.331 176.000 -0.007 0.000 0.970 312 Q CA 1.058 56.891 55.803 0.050 0.000 0.855 312 Q CB 0.094 28.892 28.738 0.101 0.000 0.911 312 Q HN 0.208 nan 8.270 nan 0.000 0.438 313 D N 0.236 120.592 120.400 -0.073 0.000 2.194 313 D HA -0.039 4.600 4.640 -0.002 0.000 0.204 313 D C 1.750 177.939 176.300 -0.185 0.000 0.964 313 D CA 0.580 54.515 54.000 -0.108 0.000 0.846 313 D CB 0.085 40.810 40.800 -0.125 0.000 0.962 313 D HN 0.174 nan 8.370 nan 0.000 0.490 314 L N 0.202 121.265 121.223 -0.267 0.000 2.093 314 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 314 L C 2.370 179.072 176.870 -0.280 0.000 1.085 314 L CA 0.739 55.410 54.840 -0.281 0.000 0.755 314 L CB -0.297 41.588 42.059 -0.290 0.000 0.904 314 L HN 0.109 nan 8.230 nan 0.000 0.435 315 M N -0.484 118.955 119.600 -0.267 0.000 2.319 315 M HA -0.103 4.376 4.480 -0.002 0.000 0.265 315 M C 2.231 178.271 176.300 -0.433 0.000 1.068 315 M CA 1.522 56.572 55.300 -0.416 0.000 1.118 315 M CB 0.011 32.433 32.600 -0.297 0.000 1.395 315 M HN 0.198 nan 8.290 nan 0.000 0.435 316 A N 0.573 123.287 122.820 -0.176 0.000 1.898 316 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 316 A C 1.627 179.095 177.584 -0.193 0.000 1.181 316 A CA 1.868 53.850 52.037 -0.093 0.000 0.620 316 A CB -0.790 18.239 19.000 0.049 0.000 0.819 316 A HN 0.556 nan 8.150 nan 0.000 0.442 317 D N 0.249 120.531 120.400 -0.197 0.000 2.218 317 D HA -0.050 4.588 4.640 -0.002 0.000 0.204 317 D C 2.068 178.227 176.300 -0.235 0.000 0.976 317 D CA 1.383 55.274 54.000 -0.182 0.000 0.853 317 D CB -0.241 40.457 40.800 -0.169 0.000 0.939 317 D HN 0.464 nan 8.370 nan 0.000 0.481 318 A N 0.995 123.594 122.820 -0.368 0.000 1.898 318 A HA 0.160 4.478 4.320 -0.002 0.000 0.214 318 A C 2.324 179.651 177.584 -0.429 0.000 1.183 318 A CA 1.502 53.272 52.037 -0.445 0.000 0.622 318 A CB -0.541 18.040 19.000 -0.698 0.000 0.824 318 A HN 0.202 nan 8.150 nan 0.000 0.444 319 A N -0.102 122.385 122.820 -0.556 0.000 1.883 319 A HA -0.215 4.103 4.320 -0.002 0.000 0.217 319 A C 2.039 179.550 177.584 -0.123 0.000 1.186 319 A CA 1.911 53.763 52.037 -0.309 0.000 0.624 319 A CB -0.609 18.018 19.000 -0.620 0.000 0.822 319 A HN 0.644 nan 8.150 nan 0.000 0.444 320 E N -0.256 119.867 120.200 -0.128 0.000 2.051 320 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 320 E C 2.120 178.699 176.600 -0.036 0.000 0.991 320 E CA 1.515 57.887 56.400 -0.047 0.000 0.799 320 E CB -0.147 29.529 29.700 -0.041 0.000 0.748 320 E HN 0.631 nan 8.360 nan 0.000 0.449 321 K N 0.482 120.841 120.400 -0.069 0.000 2.032 321 K HA -0.173 4.145 4.320 -0.002 0.000 0.209 321 K C 2.187 178.778 176.600 -0.015 0.000 1.048 321 K CA 1.483 57.740 56.287 -0.049 0.000 0.927 321 K CB -0.174 32.279 32.500 -0.079 0.000 0.712 321 K HN 0.178 nan 8.250 nan 0.000 0.441 322 L N 0.690 121.905 121.223 -0.014 0.000 2.217 322 L HA -0.093 4.245 4.340 -0.002 0.000 0.211 322 L C 2.668 179.593 176.870 0.093 0.000 1.107 322 L CA 0.909 55.775 54.840 0.043 0.000 0.783 322 L CB -0.299 41.793 42.059 0.055 0.000 0.919 322 L HN 0.312 nan 8.230 nan 0.000 0.442 323 S N -0.323 115.421 115.700 0.073 0.000 2.383 323 S HA -0.176 4.293 4.470 -0.002 0.000 0.227 323 S C 1.610 176.278 174.600 0.114 0.000 1.026 323 S CA 1.404 59.666 58.200 0.103 0.000 0.981 323 S CB -0.099 63.145 63.200 0.073 0.000 0.818 323 S HN 0.398 nan 8.310 nan 0.000 0.472 324 D N 1.029 121.469 120.400 0.068 0.000 2.103 324 D HA -0.045 4.594 4.640 -0.002 0.000 0.199 324 D C 2.230 178.559 176.300 0.048 0.000 0.978 324 D CA 0.980 55.009 54.000 0.048 0.000 0.829 324 D CB -0.513 40.299 40.800 0.020 0.000 0.981 324 D HN 0.548 nan 8.370 nan 0.000 0.464 325 Q N -0.615 119.218 119.800 0.055 0.000 2.170 325 Q HA -0.180 4.158 4.340 -0.002 0.000 0.203 325 Q C 1.919 177.957 176.000 0.062 0.000 0.976 325 Q CA 0.860 56.689 55.803 0.044 0.000 0.858 325 Q CB -0.126 28.639 28.738 0.046 0.000 0.907 325 Q HN 0.348 nan 8.270 nan 0.000 0.433 326 Y N 1.707 122.017 120.300 0.016 0.000 2.293 326 Y HA -0.194 4.355 4.550 -0.002 0.000 0.291 326 Y C 1.623 177.539 175.900 0.027 0.000 1.137 326 Y CA 1.225 59.343 58.100 0.029 0.000 1.202 326 Y CB 0.067 38.559 38.460 0.054 0.000 0.990 326 Y HN 0.091 nan 8.280 nan 0.000 0.537 327 D N -0.171 120.223 120.400 -0.010 0.000 2.178 327 D HA -0.158 4.480 4.640 -0.002 0.000 0.201 327 D C 1.898 178.122 176.300 -0.125 0.000 0.980 327 D CA 1.006 54.971 54.000 -0.059 0.000 0.842 327 D CB 0.089 40.895 40.800 0.010 0.000 0.948 327 D HN 0.315 nan 8.370 nan 0.000 0.472 328 K N 0.619 120.951 120.400 -0.113 0.000 2.155 328 K HA -0.007 4.312 4.320 -0.002 0.000 0.203 328 K C 1.930 178.435 176.600 -0.157 0.000 1.052 328 K CA 0.378 56.602 56.287 -0.105 0.000 0.948 328 K CB 0.179 32.639 32.500 -0.066 0.000 0.728 328 K HN 0.373 nan 8.250 nan 0.000 0.448 329 I N -2.134 118.284 120.570 -0.252 0.000 3.856 329 I HA 0.222 4.390 4.170 -0.002 0.000 0.333 329 I C 0.269 176.123 176.117 -0.438 0.000 1.525 329 I CA -0.404 60.717 61.300 -0.298 0.000 1.173 329 I CB 0.573 38.406 38.000 -0.280 0.000 1.175 329 I HN -0.192 nan 8.210 nan 0.000 0.424 330 S N 0.000 115.457 115.700 -0.405 0.000 2.498 330 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 330 S CA 0.000 57.992 58.200 -0.346 0.000 1.107 330 S CB 0.000 62.863 63.200 -0.562 0.000 0.593 330 S HN 0.000 nan 8.310 nan 0.000 0.517