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 1x8j_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPFPYEFREL NPEEDKLVKA NLGAFPTTYV KLGPKGYMVY RPYLKDAANI DATA SEQUENCE YNMPLRPTDV FVASYQRSGT TMTQELVWLI ENDLNFEAAK TYMSLRYIYL DATA SEQUENCE DGFMIYDPEK QEEYNDILPN PENLDMERYL GLLEYSSRPG SSLLAAVPPT DATA SEQUENCE EKRFVKTHLP LSLMPPNMLD TVKMVYLARD PRDVAVSSFH HARLLYLLNK DATA SEQUENCE QSNFKDFWEM FHRGLYTLTP YFEHVKEAWA KRHDPNMLFL FYEDYLKDLP DATA SEQUENCE GSIARIADFL GKKLSEEQIQ RLSEHLNFEK FKNNGAVNME DYREIGILAD DATA SEQUENCE GEHFIRKGKA GCWRDYFDEE MTKQAEKWIK DNLKDTDLRY PNM 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.965 176.870 0.158 0.000 1.165 7 L CA 0.000 54.907 54.840 0.112 0.000 0.813 7 L CB 0.000 42.135 42.059 0.127 0.000 0.961 8 P HA 0.295 nan 4.420 nan 0.000 0.282 8 P C -0.855 176.508 177.300 0.105 0.000 1.259 8 P CA -0.420 62.751 63.100 0.117 0.000 0.826 8 P CB 0.773 32.508 31.700 0.059 0.000 1.064 9 F N 4.461 124.361 119.950 -0.084 0.000 2.494 9 F HA 0.170 4.694 4.527 -0.004 0.000 0.369 9 F C -1.067 174.535 175.800 -0.330 0.000 1.098 9 F CA -2.087 55.745 58.000 -0.279 0.000 1.154 9 F CB 0.231 39.160 39.000 -0.118 0.000 1.103 9 F HN 0.221 nan 8.300 nan 0.000 0.549 10 P HA -0.024 nan 4.420 nan 0.000 0.255 10 P C -1.152 175.623 177.300 -0.874 0.000 1.357 10 P CA 0.601 63.209 63.100 -0.820 0.000 0.839 10 P CB -0.332 30.870 31.700 -0.829 0.000 1.356 11 Y N -0.245 119.609 120.300 -0.743 0.000 2.446 11 Y HA 0.409 4.956 4.550 -0.006 0.000 0.345 11 Y C 0.888 176.761 175.900 -0.046 0.000 0.984 11 Y CA -1.296 56.551 58.100 -0.421 0.000 1.058 11 Y CB 1.796 39.925 38.460 -0.552 0.000 1.220 11 Y HN -0.230 nan 8.280 nan 0.000 0.455 12 E N 2.549 122.870 120.200 0.201 0.000 2.212 12 E HA 0.307 4.653 4.350 -0.005 0.000 0.270 12 E C -1.079 175.658 176.600 0.228 0.000 0.956 12 E CA -0.633 55.858 56.400 0.150 0.000 0.825 12 E CB 2.070 31.780 29.700 0.017 0.000 1.167 12 E HN 0.495 nan 8.360 nan 0.000 0.400 13 F N -0.526 119.514 119.950 0.150 0.000 2.557 13 F HA 0.740 5.263 4.527 -0.006 0.000 0.336 13 F C -0.199 175.652 175.800 0.086 0.000 1.058 13 F CA -1.179 56.901 58.000 0.133 0.000 0.988 13 F CB 1.373 40.471 39.000 0.164 0.000 1.275 13 F HN 0.277 nan 8.300 nan 0.000 0.488 14 R N 1.283 121.979 120.500 0.327 0.000 2.626 14 R HA 0.287 4.623 4.340 -0.005 0.000 0.274 14 R C -1.324 175.126 176.300 0.250 0.000 1.031 14 R CA -0.631 55.558 56.100 0.149 0.000 0.898 14 R CB 1.986 32.319 30.300 0.055 0.000 1.222 14 R HN 0.813 nan 8.270 nan 0.000 0.455 15 E N 2.999 123.313 120.200 0.190 0.000 2.392 15 E HA 0.159 4.506 4.350 -0.005 0.000 0.256 15 E C 0.057 176.717 176.600 0.099 0.000 1.145 15 E CA -0.394 56.108 56.400 0.170 0.000 0.929 15 E CB 0.705 30.487 29.700 0.137 0.000 0.998 15 E HN 0.440 nan 8.360 nan 0.000 0.442 16 L N 2.418 123.692 121.223 0.085 0.000 2.426 16 L HA 0.011 4.348 4.340 -0.005 0.000 0.271 16 L C 0.843 177.732 176.870 0.031 0.000 1.169 16 L CA -0.477 54.389 54.840 0.044 0.000 0.836 16 L CB -0.036 42.048 42.059 0.042 0.000 1.112 16 L HN 0.509 nan 8.230 nan 0.000 0.465 17 N N 3.101 121.806 118.700 0.009 0.000 2.347 17 N HA 0.205 4.942 4.740 -0.005 0.000 0.253 17 N C -2.189 173.323 175.510 0.003 0.000 1.274 17 N CA -1.456 51.597 53.050 0.004 0.000 0.941 17 N CB -0.082 38.400 38.487 -0.008 0.000 1.200 17 N HN 0.173 nan 8.380 nan 0.000 0.514 18 P HA -0.243 nan 4.420 nan 0.000 0.216 18 P C 1.072 178.369 177.300 -0.005 0.000 1.157 18 P CA 1.596 64.697 63.100 0.002 0.000 0.880 18 P CB 0.106 31.807 31.700 0.001 0.000 0.791 19 E N -0.009 120.182 120.200 -0.015 0.000 2.051 19 E HA -0.229 4.118 4.350 -0.005 0.000 0.192 19 E C 1.850 178.429 176.600 -0.035 0.000 0.991 19 E CA 1.247 57.632 56.400 -0.026 0.000 0.799 19 E CB -0.244 29.436 29.700 -0.035 0.000 0.748 19 E HN 0.304 nan 8.360 nan 0.000 0.449 20 E N 0.427 120.602 120.200 -0.041 0.000 2.085 20 E HA -0.215 4.131 4.350 -0.005 0.000 0.194 20 E C 1.865 178.445 176.600 -0.032 0.000 0.994 20 E CA 1.406 57.773 56.400 -0.056 0.000 0.801 20 E CB -0.143 29.521 29.700 -0.059 0.000 0.743 20 E HN 0.270 nan 8.360 nan 0.000 0.453 21 D N 0.592 120.990 120.400 -0.004 0.000 2.178 21 D HA -0.147 4.490 4.640 -0.005 0.000 0.202 21 D C 1.861 178.176 176.300 0.024 0.000 0.974 21 D CA 1.001 55.015 54.000 0.023 0.000 0.841 21 D CB 0.117 40.937 40.800 0.033 0.000 0.953 21 D HN -0.022 nan 8.370 nan 0.000 0.478 22 K N -0.456 119.949 120.400 0.008 0.000 2.025 22 K HA -0.126 4.191 4.320 -0.005 0.000 0.207 22 K C 2.037 178.641 176.600 0.007 0.000 1.049 22 K CA 0.750 57.042 56.287 0.009 0.000 0.933 22 K CB -0.197 32.303 32.500 -0.001 0.000 0.714 22 K HN 0.121 nan 8.250 nan 0.000 0.438 23 L N 0.994 122.207 121.223 -0.016 0.000 1.994 23 L HA -0.156 4.181 4.340 -0.005 0.000 0.208 23 L C 2.035 178.903 176.870 -0.005 0.000 1.071 23 L CA 1.508 56.330 54.840 -0.030 0.000 0.745 23 L CB -0.562 41.450 42.059 -0.079 0.000 0.892 23 L HN 0.000 nan 8.230 nan 0.000 0.431 24 V N 0.074 119.990 119.914 0.003 0.000 2.255 24 V HA -0.311 3.806 4.120 -0.005 0.000 0.247 24 V C 2.755 178.920 176.094 0.118 0.000 1.051 24 V CA 1.984 64.320 62.300 0.059 0.000 1.018 24 V CB -0.828 31.038 31.823 0.072 0.000 0.641 24 V HN 0.424 nan 8.190 nan 0.000 0.445 25 K N 0.359 120.820 120.400 0.100 0.000 2.063 25 K HA -0.139 4.178 4.320 -0.005 0.000 0.208 25 K C 2.247 178.904 176.600 0.096 0.000 1.048 25 K CA 1.673 58.023 56.287 0.105 0.000 0.928 25 K CB -0.889 31.656 32.500 0.075 0.000 0.713 25 K HN 0.505 nan 8.250 nan 0.000 0.442 26 A N 1.179 124.042 122.820 0.072 0.000 2.070 26 A HA -0.169 4.148 4.320 -0.005 0.000 0.220 26 A C 1.516 179.153 177.584 0.090 0.000 1.159 26 A CA 1.834 53.910 52.037 0.066 0.000 0.656 26 A CB -0.449 18.575 19.000 0.041 0.000 0.800 26 A HN 0.524 nan 8.150 nan 0.000 0.453 27 N N -1.755 117.013 118.700 0.114 0.000 2.317 27 N HA 0.300 5.037 4.740 -0.005 0.000 0.199 27 N C 0.750 176.387 175.510 0.211 0.000 1.145 27 N CA 0.229 53.371 53.050 0.154 0.000 0.882 27 N CB 0.486 39.058 38.487 0.142 0.000 1.113 27 N HN 0.329 nan 8.380 nan 0.000 0.486 28 L N -0.440 120.922 121.223 0.232 0.000 3.086 28 L HA 0.400 4.737 4.340 -0.005 0.000 0.274 28 L C 1.936 178.973 176.870 0.278 0.000 1.184 28 L CA -0.136 54.886 54.840 0.304 0.000 1.002 28 L CB 0.496 42.803 42.059 0.414 0.000 1.383 28 L HN 0.103 nan 8.230 nan 0.000 0.582 29 G N 0.941 109.859 108.800 0.197 0.000 2.469 29 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.220 29 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.220 29 G C 1.675 176.651 174.900 0.127 0.000 1.136 29 G CA 1.130 46.317 45.100 0.146 0.000 0.759 29 G HN 0.433 nan 8.290 nan 0.000 0.562 30 A N -0.156 122.751 122.820 0.146 0.000 2.019 30 A HA 0.217 4.533 4.320 -0.005 0.000 0.219 30 A C 1.028 178.691 177.584 0.131 0.000 1.164 30 A CA 0.156 52.263 52.037 0.116 0.000 0.644 30 A CB -0.345 18.732 19.000 0.129 0.000 0.805 30 A HN 0.303 nan 8.150 nan 0.000 0.449 31 F N 0.504 120.490 119.950 0.060 0.000 2.495 31 F HA 0.359 4.882 4.527 -0.006 0.000 0.365 31 F C -1.515 174.259 175.800 -0.044 0.000 1.090 31 F CA -2.369 55.656 58.000 0.041 0.000 1.235 31 F CB 0.953 40.032 39.000 0.133 0.000 1.119 31 F HN -0.040 nan 8.300 nan 0.000 0.562 32 P HA -0.119 nan 4.420 nan 0.000 0.215 32 P C -0.059 176.953 177.300 -0.479 0.000 1.157 32 P CA 1.447 64.097 63.100 -0.750 0.000 0.874 32 P CB -0.152 30.740 31.700 -1.347 0.000 0.790 33 T N 0.716 114.974 114.554 -0.493 0.000 2.916 33 T HA 0.282 4.629 4.350 -0.005 0.000 0.303 33 T C 0.570 175.305 174.700 0.058 0.000 1.025 33 T CA 0.052 62.102 62.100 -0.083 0.000 1.142 33 T CB 0.203 69.090 68.868 0.031 0.000 0.947 33 T HN 0.193 nan 8.240 nan 0.000 0.544 34 T N 0.387 114.949 114.554 0.014 0.000 2.938 34 T HA 0.688 5.035 4.350 -0.005 0.000 0.285 34 T C -0.798 173.858 174.700 -0.074 0.000 1.028 34 T CA -0.856 61.241 62.100 -0.005 0.000 1.005 34 T CB 0.802 69.694 68.868 0.040 0.000 1.157 34 T HN 0.478 nan 8.240 nan 0.000 0.550 35 Y N -0.800 119.539 120.300 0.064 0.000 2.631 35 Y HA 0.704 5.252 4.550 -0.004 0.000 0.328 35 Y C 0.249 176.154 175.900 0.008 0.000 1.118 35 Y CA -0.902 57.189 58.100 -0.015 0.000 1.206 35 Y CB 2.056 40.455 38.460 -0.102 0.000 1.337 35 Y HN 0.753 nan 8.280 nan 0.000 0.515 36 V N -1.936 118.103 119.914 0.208 0.000 3.178 36 V HA 0.582 4.699 4.120 -0.005 0.000 0.302 36 V C -1.547 174.639 176.094 0.153 0.000 1.262 36 V CA -1.583 60.818 62.300 0.167 0.000 1.030 36 V CB 2.078 33.962 31.823 0.101 0.000 1.074 36 V HN 0.687 nan 8.190 nan 0.000 0.438 37 K N 2.097 122.592 120.400 0.159 0.000 2.156 37 K HA 0.736 5.052 4.320 -0.005 0.000 0.271 37 K C -1.333 175.371 176.600 0.172 0.000 0.995 37 K CA -0.658 55.694 56.287 0.108 0.000 0.890 37 K CB 1.932 34.458 32.500 0.043 0.000 1.073 37 K HN 0.636 nan 8.250 nan 0.000 0.454 38 L N 1.776 123.090 121.223 0.151 0.000 2.346 38 L HA 0.567 4.903 4.340 -0.005 0.000 0.276 38 L C -0.008 176.872 176.870 0.016 0.000 1.006 38 L CA 0.718 55.668 54.840 0.183 0.000 0.817 38 L CB 1.543 43.763 42.059 0.268 0.000 1.272 38 L HN 0.870 nan 8.230 nan 0.000 0.421 39 G N 4.686 113.452 108.800 -0.057 0.000 2.860 39 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.553 39 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.553 39 G C -2.020 172.786 174.900 -0.156 0.000 1.439 39 G CA -0.234 44.685 45.100 -0.302 0.000 0.879 39 G HN 0.640 nan 8.290 nan 0.000 0.545 40 P HA -0.051 nan 4.420 nan 0.000 0.220 40 P C 1.267 178.478 177.300 -0.149 0.000 1.148 40 P CA 1.537 64.586 63.100 -0.084 0.000 0.803 40 P CB 0.039 31.725 31.700 -0.024 0.000 0.782 41 K N -1.095 119.148 120.400 -0.262 0.000 2.365 41 K HA 0.179 4.496 4.320 -0.005 0.000 0.197 41 K C 1.188 177.543 176.600 -0.409 0.000 1.042 41 K CA 0.632 56.685 56.287 -0.390 0.000 0.987 41 K CB -0.322 31.773 32.500 -0.674 0.000 0.779 41 K HN 0.153 nan 8.250 nan 0.000 0.484 42 G N 1.645 110.266 108.800 -0.299 0.000 2.225 42 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.264 42 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.264 42 G C -0.425 174.391 174.900 -0.140 0.000 1.060 42 G CA -0.322 44.674 45.100 -0.174 0.000 0.833 42 G HN 0.323 nan 8.290 nan 0.000 0.498 43 Y N -0.256 120.011 120.300 -0.055 0.000 2.721 43 Y HA 0.196 4.743 4.550 -0.004 0.000 0.329 43 Y C 1.676 177.544 175.900 -0.053 0.000 1.211 43 Y CA -0.360 57.714 58.100 -0.043 0.000 1.512 43 Y CB 0.422 38.858 38.460 -0.040 0.000 1.249 43 Y HN 0.163 nan 8.280 nan 0.000 0.549 44 M N 5.734 125.378 119.600 0.074 0.000 2.251 44 M HA 0.188 4.664 4.480 -0.005 0.000 0.346 44 M C -0.487 175.798 176.300 -0.026 0.000 1.499 44 M CA -0.128 55.130 55.300 -0.071 0.000 1.128 44 M CB -0.213 32.191 32.600 -0.325 0.000 1.809 44 M HN 0.470 nan 8.290 nan 0.000 0.464 45 V N 2.480 122.429 119.914 0.058 0.000 2.823 45 V HA 0.534 4.651 4.120 -0.005 0.000 0.312 45 V C -0.926 175.245 176.094 0.129 0.000 1.072 45 V CA -1.153 61.167 62.300 0.034 0.000 0.937 45 V CB 1.556 33.370 31.823 -0.016 0.000 1.013 45 V HN 0.673 nan 8.190 nan 0.000 0.430 46 Y N 2.152 122.501 120.300 0.082 0.000 2.526 46 Y HA 0.262 4.809 4.550 -0.005 0.000 0.330 46 Y C 1.989 177.886 175.900 -0.005 0.000 1.156 46 Y CA 0.815 58.876 58.100 -0.065 0.000 1.419 46 Y CB 0.767 39.157 38.460 -0.118 0.000 1.250 46 Y HN 0.857 nan 8.280 nan 0.000 0.540 47 R N 3.466 124.036 120.500 0.117 0.000 2.159 47 R HA -0.238 4.099 4.340 -0.005 0.000 0.252 47 R C -1.013 175.307 176.300 0.033 0.000 1.144 47 R CA 2.385 58.501 56.100 0.026 0.000 0.961 47 R CB -1.184 29.110 30.300 -0.011 0.000 0.877 47 R HN 0.517 nan 8.270 nan 0.000 0.444 48 P HA -0.169 nan 4.420 nan 0.000 0.222 48 P C 0.340 177.748 177.300 0.180 0.000 1.142 48 P CA 0.979 64.130 63.100 0.085 0.000 0.788 48 P CB -0.195 31.547 31.700 0.069 0.000 0.767 49 Y N 0.427 120.747 120.300 0.033 0.000 2.274 49 Y HA -0.174 4.373 4.550 -0.005 0.000 0.290 49 Y C 1.879 177.847 175.900 0.114 0.000 1.145 49 Y CA 1.271 59.410 58.100 0.065 0.000 1.203 49 Y CB -0.970 37.481 38.460 -0.014 0.000 0.984 49 Y HN -0.157 nan 8.280 nan 0.000 0.533 50 L N 0.745 121.948 121.223 -0.033 0.000 2.079 50 L HA -0.293 4.044 4.340 -0.005 0.000 0.210 50 L C 2.510 179.261 176.870 -0.199 0.000 1.081 50 L CA 2.106 56.855 54.840 -0.152 0.000 0.752 50 L CB -0.740 41.209 42.059 -0.184 0.000 0.896 50 L HN 0.294 nan 8.230 nan 0.000 0.433 51 K N -0.666 119.661 120.400 -0.122 0.000 2.209 51 K HA -0.205 4.111 4.320 -0.005 0.000 0.204 51 K C 1.064 177.545 176.600 -0.198 0.000 1.048 51 K CA 1.929 58.141 56.287 -0.125 0.000 0.940 51 K CB -0.159 32.295 32.500 -0.076 0.000 0.729 51 K HN 0.159 nan 8.250 nan 0.000 0.451 52 D N -0.303 119.941 120.400 -0.261 0.000 2.469 52 D HA 0.272 4.909 4.640 -0.005 0.000 0.213 52 D C 1.469 177.531 176.300 -0.396 0.000 1.135 52 D CA 0.256 54.066 54.000 -0.317 0.000 0.834 52 D CB 0.633 41.178 40.800 -0.426 0.000 1.009 52 D HN 0.253 nan 8.370 nan 0.000 0.507 53 A N 0.669 123.123 122.820 -0.611 0.000 1.883 53 A HA -0.073 4.243 4.320 -0.005 0.000 0.217 53 A C 2.313 179.526 177.584 -0.618 0.000 1.186 53 A CA 2.095 53.684 52.037 -0.747 0.000 0.624 53 A CB -0.889 17.576 19.000 -0.892 0.000 0.822 53 A HN 0.287 nan 8.150 nan 0.000 0.444 54 A N 0.049 122.499 122.820 -0.617 0.000 1.898 54 A HA -0.183 4.133 4.320 -0.005 0.000 0.216 54 A C 1.921 179.512 177.584 0.010 0.000 1.181 54 A CA 1.715 53.603 52.037 -0.248 0.000 0.620 54 A CB -0.637 18.282 19.000 -0.135 0.000 0.819 54 A HN 0.574 nan 8.150 nan 0.000 0.442 55 N N 0.333 118.997 118.700 -0.059 0.000 2.120 55 N HA -0.115 4.622 4.740 -0.005 0.000 0.188 55 N C 1.675 177.224 175.510 0.064 0.000 1.024 55 N CA 1.610 54.658 53.050 -0.003 0.000 0.852 55 N CB -0.482 37.968 38.487 -0.062 0.000 1.003 55 N HN 0.573 nan 8.380 nan 0.000 0.424 56 I N -0.023 120.594 120.570 0.078 0.000 2.179 56 I HA -0.293 3.873 4.170 -0.005 0.000 0.242 56 I C 2.178 178.450 176.117 0.258 0.000 1.088 56 I CA 0.987 62.398 61.300 0.185 0.000 1.357 56 I CB -0.324 37.834 38.000 0.265 0.000 1.051 56 I HN 0.047 nan 8.210 nan 0.000 0.409 57 Y N 1.994 122.416 120.300 0.203 0.000 2.256 57 Y HA -0.222 4.324 4.550 -0.006 0.000 0.288 57 Y C 1.886 177.886 175.900 0.167 0.000 1.155 57 Y CA 1.604 59.865 58.100 0.269 0.000 1.203 57 Y CB -0.158 38.584 38.460 0.471 0.000 0.980 57 Y HN 0.226 nan 8.280 nan 0.000 0.530 58 N N 0.492 119.303 118.700 0.186 0.000 2.238 58 N HA 0.103 4.840 4.740 -0.005 0.000 0.222 58 N C -0.129 175.413 175.510 0.054 0.000 1.133 58 N CA 0.201 53.300 53.050 0.081 0.000 0.854 58 N CB -0.135 38.427 38.487 0.125 0.000 1.041 58 N HN 0.441 nan 8.380 nan 0.000 0.510 59 M N 0.470 120.112 119.600 0.070 0.000 2.260 59 M HA 0.302 4.779 4.480 -0.005 0.000 0.348 59 M C -2.499 173.835 176.300 0.056 0.000 1.342 59 M CA -0.785 54.558 55.300 0.072 0.000 1.040 59 M CB -0.235 32.433 32.600 0.115 0.000 1.810 59 M HN -0.295 nan 8.290 nan 0.000 0.453 60 P HA 0.284 nan 4.420 nan 0.000 0.271 60 P C -1.030 176.306 177.300 0.058 0.000 1.220 60 P CA 0.039 63.162 63.100 0.038 0.000 0.768 60 P CB 0.645 32.363 31.700 0.029 0.000 0.848 61 L N 4.060 125.312 121.223 0.049 0.000 2.334 61 L HA 0.592 4.929 4.340 -0.005 0.000 0.270 61 L C 0.740 177.638 176.870 0.047 0.000 1.018 61 L CA -0.880 54.005 54.840 0.074 0.000 0.811 61 L CB 1.502 43.598 42.059 0.061 0.000 1.271 61 L HN 0.252 nan 8.230 nan 0.000 0.443 62 R N 1.269 121.802 120.500 0.055 0.000 2.621 62 R HA 0.301 4.637 4.340 -0.005 0.000 0.292 62 R C -1.876 174.430 176.300 0.009 0.000 0.969 62 R CA -1.627 54.485 56.100 0.020 0.000 0.887 62 R CB 1.791 32.094 30.300 0.006 0.000 1.180 62 R HN 0.338 nan 8.270 nan 0.000 0.450 63 P HA -0.231 nan 4.420 nan 0.000 0.222 63 P C 0.970 178.243 177.300 -0.044 0.000 1.142 63 P CA 1.526 64.611 63.100 -0.025 0.000 0.788 63 P CB 0.317 31.998 31.700 -0.032 0.000 0.767 64 T N -2.195 112.326 114.554 -0.055 0.000 3.065 64 T HA 0.033 4.379 4.350 -0.005 0.000 0.252 64 T C 0.463 175.080 174.700 -0.137 0.000 1.099 64 T CA -0.213 61.827 62.100 -0.101 0.000 1.063 64 T CB -0.624 68.179 68.868 -0.107 0.000 0.948 64 T HN -0.082 nan 8.240 nan 0.000 0.506 65 D N 1.549 121.910 120.400 -0.065 0.000 2.449 65 D HA 0.243 4.879 4.640 -0.005 0.000 0.236 65 D C -0.442 175.850 176.300 -0.013 0.000 1.149 65 D CA 0.332 54.302 54.000 -0.050 0.000 0.878 65 D CB 1.327 42.216 40.800 0.148 0.000 1.198 65 D HN 0.103 nan 8.370 nan 0.000 0.446 66 V N 2.728 122.572 119.914 -0.117 0.000 2.577 66 V HA 0.346 4.463 4.120 -0.005 0.000 0.303 66 V C -0.649 175.511 176.094 0.110 0.000 1.042 66 V CA -0.808 61.508 62.300 0.027 0.000 0.872 66 V CB 1.322 33.058 31.823 -0.145 0.000 0.998 66 V HN 0.290 nan 8.190 nan 0.000 0.423 67 F N 3.101 123.140 119.950 0.148 0.000 2.469 67 F HA 0.678 5.202 4.527 -0.005 0.000 0.332 67 F C 0.106 176.052 175.800 0.243 0.000 1.103 67 F CA -0.900 57.223 58.000 0.206 0.000 0.979 67 F CB 2.150 41.252 39.000 0.170 0.000 1.137 67 F HN 0.159 nan 8.300 nan 0.000 0.463 68 V N 3.568 123.713 119.914 0.384 0.000 2.326 68 V HA 0.735 4.851 4.120 -0.005 0.000 0.281 68 V C -0.147 176.055 176.094 0.181 0.000 1.015 68 V CA -0.594 61.861 62.300 0.258 0.000 0.823 68 V CB 0.847 32.785 31.823 0.191 0.000 1.009 68 V HN 0.891 nan 8.190 nan 0.000 0.436 69 A N 4.337 127.268 122.820 0.186 0.000 2.322 69 A HA 1.066 5.382 4.320 -0.005 0.000 0.327 69 A C -0.048 177.469 177.584 -0.112 0.000 1.134 69 A CA 0.048 52.185 52.037 0.166 0.000 0.831 69 A CB 1.867 21.097 19.000 0.383 0.000 1.288 69 A HN 1.519 nan 8.150 nan 0.000 0.472 70 S N -0.983 114.675 115.700 -0.070 0.000 2.727 70 S HA 0.333 4.799 4.470 -0.005 0.000 0.275 70 S C -1.314 173.285 174.600 -0.002 0.000 0.995 70 S CA -0.685 57.291 58.200 -0.372 0.000 0.893 70 S CB -0.328 62.729 63.200 -0.238 0.000 1.135 70 S HN 1.657 nan 8.310 nan 0.000 0.460 71 Y N 3.403 123.516 120.300 -0.312 0.000 2.335 71 Y HA 0.421 4.968 4.550 -0.004 0.000 0.331 71 Y C 0.946 176.745 175.900 -0.168 0.000 1.094 71 Y CA 0.084 57.967 58.100 -0.363 0.000 1.253 71 Y CB 0.862 39.146 38.460 -0.293 0.000 1.203 71 Y HN 0.921 nan 8.280 nan 0.000 0.508 72 Q N 5.407 124.610 119.800 -0.996 0.000 2.352 72 Q HA 0.002 4.339 4.340 -0.005 0.000 0.326 72 Q C -0.236 175.614 176.000 -0.251 0.000 1.135 72 Q CA 0.051 55.317 55.803 -0.895 0.000 1.000 72 Q CB 0.285 28.403 28.738 -1.034 0.000 1.237 72 Q HN 0.801 nan 8.270 nan 0.000 0.409 73 R N 0.554 120.943 120.500 -0.186 0.000 3.656 73 R HA -0.133 4.204 4.340 -0.005 0.000 0.297 73 R C -0.501 175.754 176.300 -0.074 0.000 1.166 73 R CA 0.987 57.035 56.100 -0.086 0.000 0.799 73 R CB -2.981 27.282 30.300 -0.062 0.000 1.285 73 R HN 0.768 nan 8.270 nan 0.000 0.477 74 S N -0.984 114.697 115.700 -0.032 0.000 2.578 74 S HA 0.388 4.855 4.470 -0.005 0.000 0.231 74 S C 1.178 175.812 174.600 0.057 0.000 0.994 74 S CA 0.398 58.587 58.200 -0.019 0.000 0.956 74 S CB 1.534 64.770 63.200 0.060 0.000 0.870 74 S HN 0.825 nan 8.310 nan 0.000 0.494 75 G N 1.256 110.116 108.800 0.100 0.000 2.148 75 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.157 75 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.157 75 G C 0.660 175.709 174.900 0.247 0.000 1.012 75 G CA 0.237 45.547 45.100 0.351 0.000 0.677 75 G HN 0.366 nan 8.290 nan 0.000 0.506 76 T N 1.110 115.744 114.554 0.133 0.000 2.607 76 T HA -0.167 4.180 4.350 -0.005 0.000 0.267 76 T C 2.583 177.299 174.700 0.028 0.000 1.049 76 T CA 2.498 64.637 62.100 0.065 0.000 1.162 76 T CB -0.673 68.226 68.868 0.051 0.000 0.863 76 T HN 0.443 nan 8.240 nan 0.000 0.424 77 T N 2.712 117.295 114.554 0.048 0.000 2.665 77 T HA -0.148 4.199 4.350 -0.005 0.000 0.268 77 T C 2.104 176.886 174.700 0.136 0.000 1.035 77 T CA 1.612 63.748 62.100 0.060 0.000 1.151 77 T CB -0.537 68.412 68.868 0.134 0.000 0.862 77 T HN 0.336 nan 8.240 nan 0.000 0.438 78 M N 1.008 120.673 119.600 0.108 0.000 2.065 78 M HA -0.130 4.347 4.480 -0.005 0.000 0.259 78 M C 2.666 178.890 176.300 -0.126 0.000 1.069 78 M CA 1.748 56.947 55.300 -0.168 0.000 1.110 78 M CB -1.166 31.255 32.600 -0.298 0.000 1.328 78 M HN 0.224 nan 8.290 nan 0.000 0.405 79 T N 0.200 114.761 114.554 0.011 0.000 2.720 79 T HA -0.192 4.155 4.350 -0.005 0.000 0.268 79 T C 1.820 176.589 174.700 0.116 0.000 1.037 79 T CA 1.386 63.555 62.100 0.114 0.000 1.144 79 T CB -0.358 68.639 68.868 0.215 0.000 0.864 79 T HN 0.468 nan 8.240 nan 0.000 0.444 80 Q N 0.383 120.193 119.800 0.017 0.000 2.096 80 Q HA -0.181 4.156 4.340 -0.005 0.000 0.204 80 Q C 2.483 178.593 176.000 0.183 0.000 0.982 80 Q CA 1.580 57.336 55.803 -0.078 0.000 0.850 80 Q CB -0.180 28.175 28.738 -0.637 0.000 0.901 80 Q HN 0.452 nan 8.270 nan 0.000 0.422 81 E N 0.925 121.210 120.200 0.142 0.000 2.051 81 E HA -0.153 4.193 4.350 -0.005 0.000 0.192 81 E C 1.805 178.540 176.600 0.225 0.000 0.991 81 E CA 1.070 57.604 56.400 0.223 0.000 0.799 81 E CB -0.231 29.643 29.700 0.290 0.000 0.748 81 E HN 0.280 nan 8.360 nan 0.000 0.449 82 L N -0.456 120.850 121.223 0.139 0.000 1.994 82 L HA -0.174 4.162 4.340 -0.005 0.000 0.208 82 L C 2.492 179.477 176.870 0.192 0.000 1.071 82 L CA 1.153 56.068 54.840 0.125 0.000 0.745 82 L CB -0.601 41.497 42.059 0.065 0.000 0.892 82 L HN 0.096 nan 8.230 nan 0.000 0.431 83 V N -1.312 118.766 119.914 0.273 0.000 2.392 83 V HA -0.314 3.802 4.120 -0.005 0.000 0.249 83 V C 2.065 178.382 176.094 0.373 0.000 1.059 83 V CA 2.019 64.525 62.300 0.344 0.000 1.051 83 V CB -0.606 31.490 31.823 0.454 0.000 0.658 83 V HN 0.573 nan 8.190 nan 0.000 0.455 84 W N 0.075 121.493 121.300 0.197 0.000 2.379 84 W HA -0.099 4.557 4.660 -0.006 0.000 0.307 84 W C 2.253 178.725 176.519 -0.078 0.000 1.200 84 W CA 1.447 58.758 57.345 -0.056 0.000 1.297 84 W CB -0.155 29.190 29.460 -0.192 0.000 1.140 84 W HN 0.116 nan 8.180 nan 0.000 0.507 85 L N -0.058 121.299 121.223 0.224 0.000 2.017 85 L HA -0.258 4.079 4.340 -0.005 0.000 0.208 85 L C 2.332 179.119 176.870 -0.139 0.000 1.073 85 L CA 1.474 56.297 54.840 -0.029 0.000 0.745 85 L CB -0.849 41.090 42.059 -0.200 0.000 0.894 85 L HN 0.007 nan 8.230 nan 0.000 0.432 86 I N -0.615 119.930 120.570 -0.042 0.000 2.179 86 I HA -0.256 3.911 4.170 -0.005 0.000 0.242 86 I C 2.515 178.596 176.117 -0.059 0.000 1.088 86 I CA 1.114 62.398 61.300 -0.027 0.000 1.357 86 I CB -0.300 37.730 38.000 0.051 0.000 1.051 86 I HN 0.262 nan 8.210 nan 0.000 0.409 87 E N 0.554 120.720 120.200 -0.058 0.000 2.204 87 E HA -0.095 4.252 4.350 -0.005 0.000 0.194 87 E C 0.815 177.291 176.600 -0.207 0.000 0.989 87 E CA 0.763 57.110 56.400 -0.089 0.000 0.824 87 E CB -0.324 29.384 29.700 0.013 0.000 0.756 87 E HN 0.507 nan 8.360 nan 0.000 0.477 88 N N 2.082 120.564 118.700 -0.365 0.000 2.451 88 N HA -0.013 4.724 4.740 -0.005 0.000 0.264 88 N C -0.872 174.492 175.510 -0.243 0.000 1.167 88 N CA 0.012 52.806 53.050 -0.427 0.000 0.898 88 N CB 0.506 38.441 38.487 -0.920 0.000 1.176 88 N HN -0.050 nan 8.380 nan 0.000 0.507 89 D N 1.087 121.391 120.400 -0.161 0.000 2.704 89 D HA -0.212 4.425 4.640 -0.005 0.000 0.232 89 D C 0.585 176.824 176.300 -0.102 0.000 1.183 89 D CA 0.434 54.375 54.000 -0.099 0.000 0.647 89 D CB -1.406 39.355 40.800 -0.066 0.000 1.013 89 D HN 0.459 nan 8.370 nan 0.000 0.415 90 L N -2.171 118.944 121.223 -0.179 0.000 3.781 90 L HA -0.292 4.045 4.340 -0.005 0.000 0.426 90 L C 0.839 177.538 176.870 -0.286 0.000 1.197 90 L CA 0.496 55.134 54.840 -0.336 0.000 0.907 90 L CB -1.327 40.676 42.059 -0.092 0.000 1.812 90 L HN 0.312 nan 8.230 nan 0.000 0.956 91 N N 0.584 119.179 118.700 -0.175 0.000 3.050 91 N HA 0.110 4.847 4.740 -0.005 0.000 0.289 91 N C 0.955 176.474 175.510 0.015 0.000 1.209 91 N CA -0.107 52.938 53.050 -0.008 0.000 1.154 91 N CB 0.093 38.597 38.487 0.028 0.000 1.444 91 N HN 0.239 nan 8.380 nan 0.000 0.529 92 F N 0.714 120.669 119.950 0.007 0.000 2.192 92 F HA -0.189 4.335 4.527 -0.005 0.000 0.301 92 F C 2.247 178.039 175.800 -0.013 0.000 1.079 92 F CA 0.890 58.859 58.000 -0.052 0.000 1.303 92 F CB -0.069 38.850 39.000 -0.135 0.000 1.024 92 F HN 0.368 nan 8.300 nan 0.000 0.494 93 E N 0.638 120.949 120.200 0.185 0.000 2.051 93 E HA -0.149 4.198 4.350 -0.005 0.000 0.192 93 E C 2.215 178.852 176.600 0.061 0.000 0.991 93 E CA 1.360 57.820 56.400 0.100 0.000 0.799 93 E CB -0.501 29.247 29.700 0.080 0.000 0.748 93 E HN 0.227 nan 8.360 nan 0.000 0.449 94 A N 0.053 122.934 122.820 0.101 0.000 2.119 94 A HA 0.125 4.441 4.320 -0.005 0.000 0.217 94 A C 2.124 179.693 177.584 -0.024 0.000 1.153 94 A CA 1.348 53.452 52.037 0.112 0.000 0.692 94 A CB -0.446 18.707 19.000 0.255 0.000 0.799 94 A HN 0.281 nan 8.150 nan 0.000 0.458 95 A N -0.385 122.406 122.820 -0.049 0.000 2.238 95 A HA 0.115 4.432 4.320 -0.005 0.000 0.208 95 A C 1.668 179.097 177.584 -0.259 0.000 1.177 95 A CA 0.630 52.454 52.037 -0.355 0.000 0.804 95 A CB -0.297 18.631 19.000 -0.118 0.000 0.823 95 A HN 0.488 nan 8.150 nan 0.000 0.482 96 K N 0.721 121.029 120.400 -0.153 0.000 2.486 96 K HA -0.016 4.301 4.320 -0.005 0.000 0.194 96 K C 0.613 177.065 176.600 -0.247 0.000 1.033 96 K CA 0.834 57.035 56.287 -0.143 0.000 1.004 96 K CB -0.191 32.256 32.500 -0.087 0.000 0.798 96 K HN 0.667 nan 8.250 nan 0.000 0.495 97 T N -1.750 112.628 114.554 -0.294 0.000 2.868 97 T HA 0.097 4.443 4.350 -0.005 0.000 0.292 97 T C 0.268 174.781 174.700 -0.311 0.000 1.028 97 T CA -0.666 61.236 62.100 -0.331 0.000 1.059 97 T CB 0.310 69.019 68.868 -0.265 0.000 0.991 97 T HN 0.022 nan 8.240 nan 0.000 0.531 98 Y N 1.389 121.562 120.300 -0.211 0.000 2.712 98 Y HA 0.011 4.558 4.550 -0.005 0.000 0.333 98 Y C 1.873 177.620 175.900 -0.255 0.000 1.225 98 Y CA -0.812 57.151 58.100 -0.228 0.000 1.499 98 Y CB 0.449 38.793 38.460 -0.192 0.000 1.288 98 Y HN 0.648 nan 8.280 nan 0.000 0.575 99 M N 2.396 121.946 119.600 -0.083 0.000 2.202 99 M HA -0.211 4.266 4.480 -0.005 0.000 0.262 99 M C 2.171 178.432 176.300 -0.065 0.000 1.063 99 M CA 2.117 57.331 55.300 -0.142 0.000 1.097 99 M CB -0.445 32.038 32.600 -0.196 0.000 1.382 99 M HN 0.687 nan 8.290 nan 0.000 0.413 100 S N -1.062 114.588 115.700 -0.084 0.000 2.447 100 S HA -0.070 4.397 4.470 -0.005 0.000 0.233 100 S C 1.613 176.205 174.600 -0.013 0.000 1.006 100 S CA 0.850 59.017 58.200 -0.055 0.000 0.957 100 S CB -0.531 62.581 63.200 -0.146 0.000 0.773 100 S HN 0.458 nan 8.310 nan 0.000 0.507 101 L N 0.686 121.903 121.223 -0.009 0.000 2.416 101 L HA 0.400 4.737 4.340 -0.005 0.000 0.216 101 L C 2.582 179.451 176.870 -0.001 0.000 1.098 101 L CA 0.907 55.745 54.840 -0.003 0.000 0.840 101 L CB -0.412 41.650 42.059 0.005 0.000 0.981 101 L HN 0.206 nan 8.230 nan 0.000 0.462 102 R N -2.262 118.207 120.500 -0.051 0.000 2.210 102 R HA 0.094 4.431 4.340 -0.005 0.000 0.203 102 R C -0.397 175.913 176.300 0.017 0.000 1.010 102 R CA 0.384 56.413 56.100 -0.118 0.000 1.008 102 R CB 0.321 30.282 30.300 -0.566 0.000 0.923 102 R HN 0.105 nan 8.270 nan 0.000 0.469 103 Y N -0.584 119.723 120.300 0.011 0.000 2.536 103 Y HA 0.426 4.972 4.550 -0.006 0.000 0.347 103 Y C -0.193 175.783 175.900 0.127 0.000 1.000 103 Y CA -1.038 57.129 58.100 0.111 0.000 1.051 103 Y CB 1.602 40.103 38.460 0.068 0.000 1.259 103 Y HN -0.214 nan 8.280 nan 0.000 0.468 104 I N 2.683 123.435 120.570 0.305 0.000 2.336 104 I HA 0.141 4.308 4.170 -0.005 0.000 0.292 104 I C -0.798 175.525 176.117 0.344 0.000 0.991 104 I CA -0.673 60.800 61.300 0.289 0.000 1.227 104 I CB 1.052 39.170 38.000 0.196 0.000 1.366 104 I HN 0.614 nan 8.210 nan 0.000 0.466 105 Y N 7.302 127.733 120.300 0.220 0.000 2.636 105 Y HA 0.025 4.572 4.550 -0.006 0.000 0.341 105 Y C 1.191 177.219 175.900 0.213 0.000 1.169 105 Y CA -0.832 57.380 58.100 0.186 0.000 1.498 105 Y CB 0.720 39.301 38.460 0.202 0.000 1.362 105 Y HN 0.648 nan 8.280 nan 0.000 0.494 106 L N 3.922 125.399 121.223 0.424 0.000 2.030 106 L HA -0.316 4.021 4.340 -0.005 0.000 0.222 106 L C 1.832 178.927 176.870 0.376 0.000 1.082 106 L CA 2.584 57.632 54.840 0.346 0.000 0.785 106 L CB -0.382 41.890 42.059 0.354 0.000 0.895 106 L HN 0.741 nan 8.230 nan 0.000 0.439 107 D N -2.613 117.940 120.400 0.256 0.000 2.369 107 D HA 0.077 4.713 4.640 -0.005 0.000 0.211 107 D C 1.958 177.994 176.300 -0.439 0.000 1.077 107 D CA 0.682 54.718 54.000 0.059 0.000 0.842 107 D CB -0.542 40.319 40.800 0.102 0.000 0.947 107 D HN 0.396 nan 8.370 nan 0.000 0.509 108 G N 1.560 109.765 108.800 -0.991 0.000 2.485 108 G HA2 -0.298 3.658 3.960 -0.005 0.000 0.221 108 G HA3 -0.298 3.658 3.960 -0.005 0.000 0.221 108 G C 1.347 175.977 174.900 -0.449 0.000 1.115 108 G CA 1.053 45.324 45.100 -1.381 0.000 0.751 108 G HN 0.440 nan 8.290 nan 0.000 0.567 109 F N 1.385 121.193 119.950 -0.237 0.000 2.171 109 F HA -0.067 4.457 4.527 -0.005 0.000 0.300 109 F C 2.618 178.402 175.800 -0.027 0.000 1.090 109 F CA 1.384 59.318 58.000 -0.110 0.000 1.293 109 F CB -0.654 38.281 39.000 -0.107 0.000 1.013 109 F HN 0.236 nan 8.300 nan 0.000 0.486 110 M N 0.708 119.619 119.600 -1.148 0.000 2.337 110 M HA -0.164 4.312 4.480 -0.005 0.000 0.261 110 M C 2.043 178.194 176.300 -0.247 0.000 1.067 110 M CA 1.852 56.776 55.300 -0.628 0.000 1.074 110 M CB -1.020 31.294 32.600 -0.477 0.000 1.395 110 M HN 0.447 nan 8.290 nan 0.000 0.431 111 I N -0.474 119.910 120.570 -0.311 0.000 3.111 111 I HA -0.043 4.124 4.170 -0.005 0.000 0.272 111 I C -0.149 175.854 176.117 -0.191 0.000 1.268 111 I CA 0.249 61.212 61.300 -0.563 0.000 1.467 111 I CB 0.252 38.011 38.000 -0.402 0.000 1.087 111 I HN 0.367 nan 8.210 nan 0.000 0.467 112 Y N 1.099 121.259 120.300 -0.233 0.000 2.352 112 Y HA 0.402 4.948 4.550 -0.006 0.000 0.339 112 Y C -0.916 174.914 175.900 -0.115 0.000 0.992 112 Y CA -1.427 56.505 58.100 -0.280 0.000 1.100 112 Y CB 0.888 39.142 38.460 -0.344 0.000 1.192 112 Y HN -0.042 nan 8.280 nan 0.000 0.458 113 D N 8.278 128.256 120.400 -0.703 0.000 2.453 113 D HA 0.350 4.987 4.640 -0.005 0.000 0.238 113 D C -2.220 173.623 176.300 -0.761 0.000 1.088 113 D CA -2.597 51.106 54.000 -0.495 0.000 0.854 113 D CB 2.151 42.846 40.800 -0.174 0.000 1.076 113 D HN 0.318 nan 8.370 nan 0.000 0.533 114 P HA -0.144 nan 4.420 nan 0.000 0.218 114 P C 1.095 178.295 177.300 -0.167 0.000 1.146 114 P CA 0.836 63.717 63.100 -0.365 0.000 0.813 114 P CB 0.410 32.048 31.700 -0.104 0.000 0.778 115 E N -0.157 119.953 120.200 -0.150 0.000 2.153 115 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 115 E C 0.808 177.364 176.600 -0.074 0.000 0.988 115 E CA 0.976 57.324 56.400 -0.086 0.000 0.811 115 E CB -0.052 29.600 29.700 -0.080 0.000 0.746 115 E HN 0.337 nan 8.360 nan 0.000 0.466 116 K N 0.298 120.645 120.400 -0.089 0.000 2.576 116 K HA 0.075 4.391 4.320 -0.005 0.000 0.209 116 K C 1.328 177.958 176.600 0.050 0.000 1.049 116 K CA -0.190 56.043 56.287 -0.091 0.000 1.140 116 K CB 0.476 32.826 32.500 -0.250 0.000 0.871 116 K HN 0.082 nan 8.250 nan 0.000 0.479 117 Q N 1.797 121.673 119.800 0.127 0.000 2.118 117 Q HA -0.282 4.055 4.340 -0.005 0.000 0.211 117 Q C 0.877 177.046 176.000 0.282 0.000 0.998 117 Q CA 2.095 58.080 55.803 0.303 0.000 0.872 117 Q CB 0.140 29.006 28.738 0.214 0.000 0.925 117 Q HN 0.285 nan 8.270 nan 0.000 0.414 118 E N 0.425 120.700 120.200 0.125 0.000 2.160 118 E HA -0.185 4.161 4.350 -0.005 0.000 0.195 118 E C 1.657 178.278 176.600 0.036 0.000 0.991 118 E CA 1.483 57.931 56.400 0.079 0.000 0.810 118 E CB -0.009 29.706 29.700 0.025 0.000 0.742 118 E HN 0.491 nan 8.360 nan 0.000 0.466 119 E N -0.765 119.401 120.200 -0.057 0.000 2.274 119 E HA -0.129 4.218 4.350 -0.005 0.000 0.194 119 E C 1.343 177.793 176.600 -0.250 0.000 0.996 119 E CA 0.526 56.802 56.400 -0.207 0.000 0.840 119 E CB -0.079 29.397 29.700 -0.374 0.000 0.772 119 E HN 0.414 nan 8.360 nan 0.000 0.491 120 Y N 1.789 122.085 120.300 -0.008 0.000 2.242 120 Y HA -0.192 4.355 4.550 -0.006 0.000 0.291 120 Y C 2.345 178.296 175.900 0.084 0.000 1.137 120 Y CA 1.222 59.343 58.100 0.037 0.000 1.181 120 Y CB -0.259 38.291 38.460 0.150 0.000 0.989 120 Y HN 0.182 nan 8.280 nan 0.000 0.527 121 N N -0.123 118.712 118.700 0.225 0.000 2.512 121 N HA -0.149 4.588 4.740 -0.005 0.000 0.183 121 N C 0.478 175.963 175.510 -0.041 0.000 1.073 121 N CA 1.349 54.426 53.050 0.045 0.000 0.911 121 N CB -0.483 37.969 38.487 -0.059 0.000 0.964 121 N HN 0.335 nan 8.380 nan 0.000 0.447 122 D N 1.131 121.514 120.400 -0.029 0.000 2.371 122 D HA -0.024 4.613 4.640 -0.005 0.000 0.221 122 D C 1.782 178.043 176.300 -0.066 0.000 0.986 122 D CA 0.354 54.319 54.000 -0.058 0.000 0.899 122 D CB 0.022 40.786 40.800 -0.060 0.000 0.902 122 D HN 0.665 nan 8.370 nan 0.000 0.530 123 I N -2.531 118.006 120.570 -0.055 0.000 3.728 123 I HA 0.107 4.274 4.170 -0.005 0.000 0.307 123 I C 0.290 176.238 176.117 -0.282 0.000 1.276 123 I CA -0.054 61.215 61.300 -0.053 0.000 1.285 123 I CB -0.035 38.035 38.000 0.116 0.000 1.038 123 I HN -0.244 nan 8.210 nan 0.000 0.445 124 L N 2.110 123.134 121.223 -0.331 0.000 2.350 124 L HA 0.317 4.654 4.340 -0.005 0.000 0.275 124 L C -1.299 175.381 176.870 -0.317 0.000 1.099 124 L CA -1.605 52.922 54.840 -0.523 0.000 0.808 124 L CB 0.469 42.309 42.059 -0.365 0.000 1.149 124 L HN -0.165 nan 8.230 nan 0.000 0.442 125 P HA -0.098 nan 4.420 nan 0.000 0.215 125 P C -0.315 176.928 177.300 -0.094 0.000 1.153 125 P CA 1.286 64.317 63.100 -0.114 0.000 0.853 125 P CB 0.224 31.905 31.700 -0.032 0.000 0.788 126 N N -2.020 116.614 118.700 -0.110 0.000 2.790 126 N HA 0.174 4.910 4.740 -0.005 0.000 0.256 126 N C -2.299 173.141 175.510 -0.117 0.000 1.409 126 N CA -1.314 51.683 53.050 -0.088 0.000 0.799 126 N CB 0.803 39.257 38.487 -0.055 0.000 1.170 126 N HN -0.044 nan 8.380 nan 0.000 0.507 127 P HA -0.203 nan 4.420 nan 0.000 0.216 127 P C 0.607 177.815 177.300 -0.154 0.000 1.150 127 P CA 1.322 64.320 63.100 -0.170 0.000 0.843 127 P CB 0.319 31.934 31.700 -0.141 0.000 0.787 128 E N -0.803 119.335 120.200 -0.104 0.000 2.267 128 E HA -0.157 4.190 4.350 -0.005 0.000 0.197 128 E C 1.312 177.866 176.600 -0.076 0.000 0.998 128 E CA 0.958 57.309 56.400 -0.081 0.000 0.830 128 E CB -1.151 28.515 29.700 -0.056 0.000 0.751 128 E HN 0.364 nan 8.360 nan 0.000 0.491 129 N N 0.375 119.028 118.700 -0.079 0.000 2.412 129 N HA 0.049 4.786 4.740 -0.005 0.000 0.184 129 N C 0.107 175.573 175.510 -0.072 0.000 1.101 129 N CA 0.104 53.118 53.050 -0.060 0.000 0.881 129 N CB 0.161 38.623 38.487 -0.043 0.000 0.969 129 N HN 0.220 nan 8.380 nan 0.000 0.459 130 L N 1.348 122.497 121.223 -0.124 0.000 2.514 130 L HA -0.038 4.299 4.340 -0.005 0.000 0.280 130 L C 0.805 177.627 176.870 -0.081 0.000 1.223 130 L CA 0.222 54.970 54.840 -0.153 0.000 0.864 130 L CB 0.305 42.156 42.059 -0.347 0.000 1.118 130 L HN -0.020 nan 8.230 nan 0.000 0.494 131 D N 3.912 124.293 120.400 -0.032 0.000 2.422 131 D HA 0.055 4.692 4.640 -0.005 0.000 0.227 131 D C 0.927 177.248 176.300 0.035 0.000 1.190 131 D CA -0.377 53.626 54.000 0.005 0.000 0.905 131 D CB 0.994 41.807 40.800 0.022 0.000 1.034 131 D HN 0.385 nan 8.370 nan 0.000 0.507 132 M N 2.333 121.947 119.600 0.024 0.000 2.108 132 M HA -0.149 4.328 4.480 -0.005 0.000 0.261 132 M C 1.784 178.137 176.300 0.088 0.000 1.066 132 M CA 1.262 56.604 55.300 0.071 0.000 1.107 132 M CB -0.761 31.862 32.600 0.039 0.000 1.356 132 M HN 0.553 nan 8.290 nan 0.000 0.406 133 E N 0.401 120.630 120.200 0.048 0.000 2.023 133 E HA -0.219 4.128 4.350 -0.005 0.000 0.196 133 E C 2.134 178.751 176.600 0.028 0.000 1.003 133 E CA 1.585 58.005 56.400 0.033 0.000 0.809 133 E CB 0.070 29.782 29.700 0.021 0.000 0.755 133 E HN 0.455 nan 8.360 nan 0.000 0.449 134 R N -0.768 119.751 120.500 0.031 0.000 2.081 134 R HA -0.178 4.158 4.340 -0.005 0.000 0.235 134 R C 2.455 178.753 176.300 -0.004 0.000 1.131 134 R CA 1.526 57.630 56.100 0.008 0.000 0.960 134 R CB -0.616 29.692 30.300 0.013 0.000 0.856 134 R HN 0.341 nan 8.270 nan 0.000 0.436 135 Y N 1.788 122.035 120.300 -0.089 0.000 2.114 135 Y HA -0.189 4.358 4.550 -0.005 0.000 0.284 135 Y C 1.989 177.815 175.900 -0.124 0.000 1.143 135 Y CA 1.528 59.557 58.100 -0.117 0.000 1.135 135 Y CB -0.324 38.085 38.460 -0.084 0.000 0.980 135 Y HN -0.076 nan 8.280 nan 0.000 0.499 136 L N -0.469 120.736 121.223 -0.030 0.000 2.131 136 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 136 L C 2.682 179.454 176.870 -0.163 0.000 1.092 136 L CA 1.145 55.912 54.840 -0.121 0.000 0.759 136 L CB -1.186 40.876 42.059 0.006 0.000 0.903 136 L HN 0.432 nan 8.230 nan 0.000 0.435 137 G N 0.083 108.816 108.800 -0.111 0.000 2.421 137 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.216 137 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.216 137 G C 1.637 176.455 174.900 -0.138 0.000 1.171 137 G CA 0.471 45.517 45.100 -0.091 0.000 0.775 137 G HN 0.195 nan 8.290 nan 0.000 0.543 138 L N -0.027 121.055 121.223 -0.234 0.000 1.989 138 L HA -0.048 4.289 4.340 -0.005 0.000 0.211 138 L C 2.979 179.632 176.870 -0.360 0.000 1.071 138 L CA 0.831 55.500 54.840 -0.286 0.000 0.749 138 L CB -0.376 41.427 42.059 -0.426 0.000 0.890 138 L HN 0.210 nan 8.230 nan 0.000 0.431 139 L N -0.551 120.324 121.223 -0.581 0.000 2.079 139 L HA -0.264 4.072 4.340 -0.005 0.000 0.210 139 L C 2.524 179.102 176.870 -0.487 0.000 1.081 139 L CA 1.408 55.754 54.840 -0.823 0.000 0.752 139 L CB -0.524 41.028 42.059 -0.845 0.000 0.896 139 L HN 0.395 nan 8.230 nan 0.000 0.433 140 E N -0.366 119.689 120.200 -0.240 0.000 2.047 140 E HA -0.267 4.079 4.350 -0.005 0.000 0.191 140 E C 2.213 178.775 176.600 -0.063 0.000 0.987 140 E CA 1.076 57.415 56.400 -0.102 0.000 0.799 140 E CB -0.156 29.515 29.700 -0.048 0.000 0.752 140 E HN 0.408 nan 8.360 nan 0.000 0.449 141 Y N 1.091 121.305 120.300 -0.143 0.000 2.165 141 Y HA -0.181 4.366 4.550 -0.006 0.000 0.286 141 Y C 2.274 178.132 175.900 -0.071 0.000 1.155 141 Y CA 1.909 59.957 58.100 -0.087 0.000 1.164 141 Y CB -0.218 38.197 38.460 -0.076 0.000 0.978 141 Y HN -0.009 nan 8.280 nan 0.000 0.513 142 S N -0.858 114.771 115.700 -0.118 0.000 2.507 142 S HA -0.123 4.344 4.470 -0.005 0.000 0.235 142 S C 1.918 176.519 174.600 0.001 0.000 0.988 142 S CA 1.082 59.212 58.200 -0.117 0.000 0.944 142 S CB -0.265 62.785 63.200 -0.251 0.000 0.762 142 S HN 0.437 nan 8.310 nan 0.000 0.526 143 S N 0.887 116.571 115.700 -0.027 0.000 2.496 143 S HA 0.139 4.606 4.470 -0.005 0.000 0.224 143 S C 0.679 175.230 174.600 -0.081 0.000 0.996 143 S CA 0.135 58.371 58.200 0.060 0.000 0.927 143 S CB 0.157 63.398 63.200 0.070 0.000 0.774 143 S HN 0.428 nan 8.310 nan 0.000 0.524 144 R N 2.317 122.695 120.500 -0.204 0.000 2.267 144 R HA 0.257 4.594 4.340 -0.005 0.000 0.319 144 R C -2.845 173.207 176.300 -0.414 0.000 1.067 144 R CA -1.720 54.207 56.100 -0.289 0.000 0.936 144 R CB 0.041 30.141 30.300 -0.333 0.000 1.006 144 R HN 0.101 nan 8.270 nan 0.000 0.452 145 P HA -0.061 nan 4.420 nan 0.000 0.267 145 P C 0.839 177.774 177.300 -0.608 0.000 1.200 145 P CA 0.195 62.683 63.100 -1.021 0.000 0.772 145 P CB 0.708 31.968 31.700 -0.732 0.000 0.855 146 G N 1.585 110.066 108.800 -0.533 0.000 2.446 146 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.217 146 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.217 146 G C 1.630 176.503 174.900 -0.045 0.000 1.168 146 G CA 1.111 46.181 45.100 -0.049 0.000 0.771 146 G HN 0.583 nan 8.290 nan 0.000 0.551 147 S N 0.829 116.482 115.700 -0.079 0.000 2.372 147 S HA -0.196 4.271 4.470 -0.005 0.000 0.227 147 S C 2.421 176.993 174.600 -0.046 0.000 1.044 147 S CA 2.086 60.267 58.200 -0.032 0.000 1.050 147 S CB -0.724 62.442 63.200 -0.056 0.000 0.901 147 S HN 0.251 nan 8.310 nan 0.000 0.447 148 S N 2.113 117.751 115.700 -0.104 0.000 2.368 148 S HA 0.127 4.594 4.470 -0.005 0.000 0.225 148 S C 1.841 176.413 174.600 -0.048 0.000 1.030 148 S CA 1.313 59.463 58.200 -0.083 0.000 0.999 148 S CB -0.614 62.513 63.200 -0.122 0.000 0.844 148 S HN 0.459 nan 8.310 nan 0.000 0.459 149 L N 0.954 122.144 121.223 -0.054 0.000 2.079 149 L HA -0.118 4.219 4.340 -0.005 0.000 0.210 149 L C 2.270 179.164 176.870 0.040 0.000 1.081 149 L CA 1.073 55.914 54.840 0.002 0.000 0.752 149 L CB -0.528 41.540 42.059 0.015 0.000 0.896 149 L HN 0.307 nan 8.230 nan 0.000 0.433 150 L N -0.561 120.685 121.223 0.037 0.000 2.044 150 L HA -0.147 4.189 4.340 -0.005 0.000 0.205 150 L C 2.833 179.723 176.870 0.034 0.000 1.075 150 L CA 1.161 56.028 54.840 0.045 0.000 0.747 150 L CB -0.645 41.451 42.059 0.062 0.000 0.903 150 L HN 0.228 nan 8.230 nan 0.000 0.435 151 A N -0.092 122.742 122.820 0.023 0.000 2.070 151 A HA -0.146 4.171 4.320 -0.005 0.000 0.220 151 A C 2.437 180.031 177.584 0.015 0.000 1.159 151 A CA 1.524 53.572 52.037 0.017 0.000 0.656 151 A CB -0.527 18.476 19.000 0.006 0.000 0.800 151 A HN 0.440 nan 8.150 nan 0.000 0.453 152 A N -0.384 122.446 122.820 0.017 0.000 1.969 152 A HA 0.189 4.506 4.320 -0.005 0.000 0.218 152 A C 1.110 178.712 177.584 0.030 0.000 1.169 152 A CA 0.919 52.968 52.037 0.021 0.000 0.635 152 A CB -0.746 18.270 19.000 0.027 0.000 0.810 152 A HN 0.342 nan 8.150 nan 0.000 0.445 153 V N 2.022 121.958 119.914 0.036 0.000 2.529 153 V HA 0.130 4.247 4.120 -0.005 0.000 0.292 153 V C -2.147 173.962 176.094 0.026 0.000 1.028 153 V CA -1.164 61.159 62.300 0.038 0.000 1.074 153 V CB 0.338 32.186 31.823 0.042 0.000 0.958 153 V HN 0.256 nan 8.190 nan 0.000 0.481 154 P HA 0.162 nan 4.420 nan 0.000 0.269 154 P C -2.057 175.249 177.300 0.010 0.000 1.215 154 P CA -1.149 61.961 63.100 0.017 0.000 0.780 154 P CB 0.083 31.794 31.700 0.018 0.000 0.898 155 P HA -0.124 nan 4.420 nan 0.000 0.220 155 P C 0.949 178.245 177.300 -0.008 0.000 1.148 155 P CA 1.520 64.618 63.100 -0.003 0.000 0.803 155 P CB -0.395 31.303 31.700 -0.003 0.000 0.782 156 T N -3.971 110.582 114.554 -0.003 0.000 3.252 156 T HA 0.070 4.417 4.350 -0.005 0.000 0.250 156 T C 0.367 175.066 174.700 -0.002 0.000 1.123 156 T CA -0.090 62.007 62.100 -0.005 0.000 1.006 156 T CB -0.470 68.397 68.868 -0.001 0.000 0.992 156 T HN 0.110 nan 8.240 nan 0.000 0.547 157 E N 1.145 121.347 120.200 0.003 0.000 2.224 157 E HA 0.303 4.650 4.350 -0.005 0.000 0.265 157 E C -0.802 175.797 176.600 -0.002 0.000 0.878 157 E CA -0.849 55.562 56.400 0.018 0.000 0.759 157 E CB 1.300 31.025 29.700 0.043 0.000 1.164 157 E HN 0.157 nan 8.360 nan 0.000 0.414 158 K N 4.099 124.491 120.400 -0.014 0.000 2.416 158 K HA 0.101 4.418 4.320 -0.005 0.000 0.283 158 K C -0.452 176.081 176.600 -0.112 0.000 1.037 158 K CA -0.005 56.209 56.287 -0.122 0.000 0.995 158 K CB 0.518 32.893 32.500 -0.208 0.000 0.938 158 K HN 0.465 nan 8.250 nan 0.000 0.475 159 R N 3.966 124.347 120.500 -0.198 0.000 2.221 159 R HA 0.205 4.541 4.340 -0.005 0.000 0.327 159 R C -0.817 175.269 176.300 -0.356 0.000 1.033 159 R CA -0.385 55.629 56.100 -0.144 0.000 0.887 159 R CB 0.513 30.755 30.300 -0.096 0.000 1.057 159 R HN 0.351 nan 8.270 nan 0.000 0.455 160 F N 2.329 122.125 119.950 -0.256 0.000 2.388 160 F HA 0.288 4.812 4.527 -0.006 0.000 0.358 160 F C 0.182 175.799 175.800 -0.305 0.000 1.122 160 F CA -0.778 56.944 58.000 -0.463 0.000 1.056 160 F CB 1.486 39.845 39.000 -1.069 0.000 1.155 160 F HN 0.085 nan 8.300 nan 0.000 0.461 161 V N 3.884 123.715 119.914 -0.138 0.000 2.513 161 V HA 0.453 4.570 4.120 -0.005 0.000 0.299 161 V C -0.321 175.860 176.094 0.145 0.000 1.035 161 V CA -1.164 61.035 62.300 -0.168 0.000 0.889 161 V CB 1.871 33.072 31.823 -1.036 0.000 0.988 161 V HN 0.637 nan 8.190 nan 0.000 0.440 162 K N 2.376 122.897 120.400 0.202 0.000 2.292 162 K HA 0.744 5.061 4.320 -0.005 0.000 0.257 162 K C -1.023 175.641 176.600 0.107 0.000 0.940 162 K CA -0.195 56.141 56.287 0.083 0.000 0.811 162 K CB 2.048 34.484 32.500 -0.106 0.000 1.120 162 K HN 0.818 nan 8.250 nan 0.000 0.428 163 T N 1.597 116.170 114.554 0.032 0.000 2.885 163 T HA 0.305 4.652 4.350 -0.005 0.000 0.322 163 T C -0.851 173.808 174.700 -0.069 0.000 1.387 163 T CA -0.563 61.604 62.100 0.112 0.000 1.041 163 T CB 0.984 70.042 68.868 0.317 0.000 1.287 163 T HN 0.728 nan 8.240 nan 0.000 0.491 164 H N 2.583 121.811 119.070 0.263 0.000 2.674 164 H HA 0.400 4.952 4.556 -0.006 0.000 0.274 164 H C 0.216 175.712 175.328 0.280 0.000 1.121 164 H CA -0.085 56.075 56.048 0.187 0.000 1.132 164 H CB 0.306 30.102 29.762 0.056 0.000 1.606 164 H HN 0.325 nan 8.280 nan 0.000 0.558 165 L N 4.077 125.465 121.223 0.276 0.000 2.380 165 L HA 0.169 4.505 4.340 -0.005 0.000 0.273 165 L C -1.775 175.073 176.870 -0.036 0.000 1.138 165 L CA -1.622 53.280 54.840 0.103 0.000 0.832 165 L CB 0.679 42.813 42.059 0.126 0.000 1.124 165 L HN -0.044 nan 8.230 nan 0.000 0.454 166 P HA 0.056 nan 4.420 nan 0.000 0.272 166 P C 0.815 177.971 177.300 -0.241 0.000 1.230 166 P CA -0.379 62.297 63.100 -0.705 0.000 0.788 166 P CB 1.016 32.030 31.700 -1.144 0.000 0.949 167 L N 1.341 122.474 121.223 -0.150 0.000 2.079 167 L HA -0.220 4.116 4.340 -0.005 0.000 0.210 167 L C 2.530 179.434 176.870 0.058 0.000 1.081 167 L CA 2.372 57.195 54.840 -0.029 0.000 0.752 167 L CB -1.163 40.876 42.059 -0.033 0.000 0.896 167 L HN 0.470 nan 8.230 nan 0.000 0.433 168 S N -0.514 115.240 115.700 0.090 0.000 2.537 168 S HA -0.087 4.380 4.470 -0.005 0.000 0.240 168 S C 1.585 176.439 174.600 0.422 0.000 0.981 168 S CA 0.780 59.131 58.200 0.251 0.000 0.948 168 S CB -0.376 62.980 63.200 0.259 0.000 0.759 168 S HN 0.461 nan 8.310 nan 0.000 0.531 169 L N -0.520 120.896 121.223 0.322 0.000 2.693 169 L HA 0.428 4.765 4.340 -0.005 0.000 0.235 169 L C 0.723 177.938 176.870 0.575 0.000 1.127 169 L CA 0.006 55.163 54.840 0.527 0.000 0.914 169 L CB -0.041 42.226 42.059 0.347 0.000 1.193 169 L HN 0.324 nan 8.230 nan 0.000 0.502 170 M N -0.481 119.317 119.600 0.330 0.000 2.811 170 M HA 0.417 4.894 4.480 -0.005 0.000 0.303 170 M C -2.340 173.925 176.300 -0.058 0.000 1.227 170 M CA -1.880 53.525 55.300 0.175 0.000 0.874 170 M CB 1.019 33.666 32.600 0.078 0.000 1.681 170 M HN -0.369 nan 8.290 nan 0.000 0.500 171 P HA 0.004 nan 4.420 nan 0.000 0.258 171 P C -2.396 174.754 177.300 -0.250 0.000 1.172 171 P CA -0.277 62.633 63.100 -0.317 0.000 0.762 171 P CB -0.486 31.109 31.700 -0.175 0.000 0.764 172 P HA -0.038 nan 4.420 nan 0.000 0.272 172 P C 0.087 177.321 177.300 -0.111 0.000 1.223 172 P CA 0.245 63.266 63.100 -0.133 0.000 0.784 172 P CB 0.467 32.115 31.700 -0.086 0.000 0.923 173 N N -0.313 118.342 118.700 -0.075 0.000 2.909 173 N HA -0.199 4.538 4.740 -0.005 0.000 0.242 173 N C 1.334 176.795 175.510 -0.081 0.000 0.975 173 N CA 1.475 54.484 53.050 -0.068 0.000 0.921 173 N CB -1.928 36.525 38.487 -0.057 0.000 1.112 173 N HN 0.628 nan 8.380 nan 0.000 0.581 174 M N -1.033 118.502 119.600 -0.109 0.000 2.144 174 M HA -0.120 4.356 4.480 -0.005 0.000 0.260 174 M C 1.762 177.993 176.300 -0.115 0.000 1.067 174 M CA 1.774 56.995 55.300 -0.131 0.000 1.095 174 M CB -0.616 31.861 32.600 -0.206 0.000 1.365 174 M HN 0.164 nan 8.290 nan 0.000 0.406 175 L N 0.656 121.819 121.223 -0.100 0.000 2.551 175 L HA -0.162 4.175 4.340 -0.005 0.000 0.230 175 L C 1.466 178.306 176.870 -0.050 0.000 1.163 175 L CA 0.595 55.395 54.840 -0.066 0.000 0.826 175 L CB -0.976 41.049 42.059 -0.057 0.000 0.943 175 L HN 0.400 nan 8.230 nan 0.000 0.452 176 D N -0.872 119.496 120.400 -0.054 0.000 2.317 176 D HA -0.068 4.569 4.640 -0.005 0.000 0.211 176 D C 1.858 178.136 176.300 -0.038 0.000 0.966 176 D CA 1.122 55.096 54.000 -0.043 0.000 0.876 176 D CB 0.399 41.174 40.800 -0.040 0.000 0.927 176 D HN 0.306 nan 8.370 nan 0.000 0.519 177 T N -0.475 114.056 114.554 -0.038 0.000 3.085 177 T HA 0.101 4.448 4.350 -0.005 0.000 0.241 177 T C 0.989 175.681 174.700 -0.013 0.000 0.988 177 T CA 0.005 62.090 62.100 -0.026 0.000 1.117 177 T CB 0.714 69.571 68.868 -0.018 0.000 0.978 177 T HN 0.013 nan 8.240 nan 0.000 0.454 178 V N 0.199 120.108 119.914 -0.008 0.000 2.966 178 V HA 0.651 4.768 4.120 -0.005 0.000 0.317 178 V C -0.805 175.321 176.094 0.053 0.000 1.070 178 V CA -1.180 61.147 62.300 0.045 0.000 1.008 178 V CB 1.478 33.358 31.823 0.094 0.000 1.070 178 V HN 0.058 nan 8.190 nan 0.000 0.457 179 K N 2.551 123.020 120.400 0.115 0.000 2.164 179 K HA 0.675 4.992 4.320 -0.005 0.000 0.258 179 K C -0.861 175.940 176.600 0.335 0.000 0.951 179 K CA -0.581 55.810 56.287 0.174 0.000 0.844 179 K CB 1.946 34.461 32.500 0.024 0.000 1.099 179 K HN 0.884 nan 8.250 nan 0.000 0.435 180 M N 2.462 122.315 119.600 0.421 0.000 2.446 180 M HA 0.333 4.810 4.480 -0.005 0.000 0.294 180 M C -1.788 174.676 176.300 0.274 0.000 1.158 180 M CA -0.890 54.625 55.300 0.358 0.000 0.899 180 M CB 1.956 34.693 32.600 0.227 0.000 1.687 180 M HN 0.293 nan 8.290 nan 0.000 0.455 181 V N 4.780 124.833 119.914 0.232 0.000 2.378 181 V HA 0.366 4.483 4.120 -0.005 0.000 0.288 181 V C -1.423 174.737 176.094 0.109 0.000 1.016 181 V CA -0.543 61.798 62.300 0.068 0.000 0.840 181 V CB 1.245 33.134 31.823 0.111 0.000 0.994 181 V HN 0.784 nan 8.190 nan 0.000 0.431 182 Y N 5.737 125.974 120.300 -0.104 0.000 2.331 182 Y HA 0.617 5.164 4.550 -0.004 0.000 0.338 182 Y C -0.686 174.998 175.900 -0.361 0.000 0.992 182 Y CA -0.824 57.180 58.100 -0.160 0.000 1.121 182 Y CB 1.179 39.541 38.460 -0.163 0.000 1.184 182 Y HN 0.409 nan 8.280 nan 0.000 0.469 183 L N 5.842 126.649 121.223 -0.695 0.000 2.309 183 L HA 0.751 5.088 4.340 -0.005 0.000 0.282 183 L C -0.431 176.065 176.870 -0.623 0.000 1.036 183 L CA -0.524 54.004 54.840 -0.521 0.000 0.806 183 L CB 1.100 43.051 42.059 -0.180 0.000 1.220 183 L HN 0.863 nan 8.230 nan 0.000 0.429 184 A N 5.071 127.646 122.820 -0.409 0.000 2.401 184 A HA 0.861 5.177 4.320 -0.005 0.000 0.310 184 A C -0.671 177.069 177.584 0.261 0.000 1.075 184 A CA -0.656 51.336 52.037 -0.076 0.000 0.746 184 A CB 2.177 21.074 19.000 -0.171 0.000 1.277 184 A HN 0.754 nan 8.150 nan 0.000 0.425 185 R N 0.963 121.753 120.500 0.483 0.000 2.774 185 R HA 0.290 4.627 4.340 -0.005 0.000 0.272 185 R C -1.405 175.194 176.300 0.498 0.000 1.000 185 R CA -0.675 55.732 56.100 0.513 0.000 0.906 185 R CB 1.504 31.956 30.300 0.253 0.000 1.227 185 R HN 0.842 nan 8.270 nan 0.000 0.468 186 D N 3.708 124.296 120.400 0.313 0.000 2.520 186 D HA -0.024 4.613 4.640 -0.005 0.000 0.243 186 D C -1.361 174.820 176.300 -0.198 0.000 1.160 186 D CA -1.069 52.873 54.000 -0.097 0.000 0.877 186 D CB 1.379 42.143 40.800 -0.060 0.000 1.150 186 D HN 0.307 nan 8.370 nan 0.000 0.494 187 P HA -0.177 nan 4.420 nan 0.000 0.218 187 P C 1.187 178.343 177.300 -0.240 0.000 1.148 187 P CA 1.075 63.851 63.100 -0.540 0.000 0.822 187 P CB 0.319 31.539 31.700 -0.799 0.000 0.784 188 R N -0.235 120.080 120.500 -0.308 0.000 2.081 188 R HA -0.101 4.236 4.340 -0.005 0.000 0.235 188 R C 2.152 178.376 176.300 -0.126 0.000 1.131 188 R CA 1.591 57.464 56.100 -0.379 0.000 0.960 188 R CB -0.624 28.872 30.300 -1.340 0.000 0.856 188 R HN 0.210 nan 8.270 nan 0.000 0.436 189 D N -0.013 120.324 120.400 -0.106 0.000 2.149 189 D HA -0.083 4.554 4.640 -0.005 0.000 0.201 189 D C 1.957 178.228 176.300 -0.047 0.000 0.972 189 D CA 0.870 54.887 54.000 0.028 0.000 0.835 189 D CB -0.019 40.837 40.800 0.094 0.000 0.966 189 D HN -0.001 nan 8.370 nan 0.000 0.476 190 V N 1.687 121.548 119.914 -0.088 0.000 2.332 190 V HA -0.259 3.857 4.120 -0.005 0.000 0.248 190 V C 2.578 178.580 176.094 -0.153 0.000 1.055 190 V CA 1.821 64.078 62.300 -0.071 0.000 1.038 190 V CB -0.738 31.080 31.823 -0.008 0.000 0.651 190 V HN 0.166 nan 8.190 nan 0.000 0.450 191 A N -0.202 122.419 122.820 -0.330 0.000 1.877 191 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 191 A C 2.397 180.044 177.584 0.106 0.000 1.186 191 A CA 2.191 54.035 52.037 -0.322 0.000 0.620 191 A CB -0.754 18.186 19.000 -0.100 0.000 0.822 191 A HN 0.334 nan 8.150 nan 0.000 0.443 192 V N -0.460 119.464 119.914 0.017 0.000 2.343 192 V HA -0.219 3.898 4.120 -0.005 0.000 0.247 192 V C 2.809 178.851 176.094 -0.087 0.000 1.051 192 V CA 2.362 64.469 62.300 -0.320 0.000 1.036 192 V CB -0.815 30.638 31.823 -0.618 0.000 0.654 192 V HN 0.653 nan 8.190 nan 0.000 0.451 193 S N -0.524 115.146 115.700 -0.049 0.000 2.368 193 S HA -0.185 4.282 4.470 -0.005 0.000 0.225 193 S C 2.218 176.820 174.600 0.003 0.000 1.030 193 S CA 1.928 60.128 58.200 0.000 0.000 0.999 193 S CB -0.259 62.919 63.200 -0.038 0.000 0.844 193 S HN 0.617 nan 8.310 nan 0.000 0.459 194 S N 0.689 116.372 115.700 -0.027 0.000 2.402 194 S HA -0.014 4.453 4.470 -0.005 0.000 0.229 194 S C 1.374 175.736 174.600 -0.396 0.000 1.021 194 S CA 1.108 59.295 58.200 -0.021 0.000 0.974 194 S CB -0.510 62.839 63.200 0.248 0.000 0.800 194 S HN 0.690 nan 8.310 nan 0.000 0.484 195 F N 2.731 122.135 119.950 -0.911 0.000 2.075 195 F HA -0.175 4.349 4.527 -0.005 0.000 0.297 195 F C 2.362 177.789 175.800 -0.623 0.000 1.113 195 F CA 1.765 59.030 58.000 -1.226 0.000 1.218 195 F CB -0.637 37.897 39.000 -0.777 0.000 0.984 195 F HN 0.272 nan 8.300 nan 0.000 0.472 196 H N -1.162 117.642 119.070 -0.444 0.000 2.353 196 H HA -0.180 4.372 4.556 -0.006 0.000 0.300 196 H C 2.384 177.489 175.328 -0.372 0.000 1.090 196 H CA 1.771 57.555 56.048 -0.440 0.000 1.327 196 H CB -0.964 28.681 29.762 -0.196 0.000 1.383 196 H HN 0.484 nan 8.280 nan 0.000 0.508 197 H N 1.016 119.954 119.070 -0.219 0.000 2.352 197 H HA -0.098 4.455 4.556 -0.005 0.000 0.299 197 H C 2.103 177.278 175.328 -0.256 0.000 1.097 197 H CA 1.431 57.341 56.048 -0.231 0.000 1.311 197 H CB 0.120 29.814 29.762 -0.113 0.000 1.377 197 H HN 0.326 nan 8.280 nan 0.000 0.504 198 A N 1.645 124.337 122.820 -0.213 0.000 1.972 198 A HA -0.135 4.181 4.320 -0.005 0.000 0.219 198 A C 2.587 179.960 177.584 -0.352 0.000 1.169 198 A CA 1.071 52.986 52.037 -0.203 0.000 0.635 198 A CB -0.398 18.533 19.000 -0.116 0.000 0.810 198 A HN 0.349 nan 8.150 nan 0.000 0.446 199 R N -1.176 119.018 120.500 -0.509 0.000 2.090 199 R HA -0.057 4.280 4.340 -0.005 0.000 0.228 199 R C 2.109 178.075 176.300 -0.557 0.000 1.110 199 R CA 1.286 57.071 56.100 -0.525 0.000 0.973 199 R CB -0.785 29.137 30.300 -0.629 0.000 0.869 199 R HN 0.545 nan 8.270 nan 0.000 0.440 200 L N 1.059 121.964 121.223 -0.530 0.000 2.042 200 L HA -0.138 4.199 4.340 -0.005 0.000 0.210 200 L C 1.668 178.189 176.870 -0.581 0.000 1.076 200 L CA 1.827 56.327 54.840 -0.567 0.000 0.749 200 L CB -0.228 41.469 42.059 -0.604 0.000 0.893 200 L HN 0.087 nan 8.230 nan 0.000 0.432 201 L N -1.699 119.232 121.223 -0.487 0.000 2.667 201 L HA 0.135 4.472 4.340 -0.005 0.000 0.232 201 L C -0.177 176.713 176.870 0.033 0.000 1.138 201 L CA -0.312 54.401 54.840 -0.212 0.000 0.921 201 L CB -0.228 41.697 42.059 -0.222 0.000 1.180 201 L HN 0.187 nan 8.230 nan 0.000 0.487 202 Y N -1.426 118.809 120.300 -0.108 0.000 3.305 202 Y HA -0.264 4.283 4.550 -0.005 0.000 0.209 202 Y C 1.166 177.066 175.900 0.000 0.000 1.354 202 Y CA -0.014 58.072 58.100 -0.023 0.000 1.392 202 Y CB -2.234 36.260 38.460 0.057 0.000 1.446 202 Y HN 0.176 nan 8.280 nan 0.000 0.553 203 L N -1.403 119.800 121.223 -0.033 0.000 2.316 203 L HA 0.116 4.453 4.340 -0.005 0.000 0.207 203 L C 1.125 178.051 176.870 0.093 0.000 1.070 203 L CA -0.034 54.700 54.840 -0.176 0.000 0.820 203 L CB 0.089 41.994 42.059 -0.258 0.000 0.992 203 L HN 0.271 nan 8.230 nan 0.000 0.466 204 L N 0.791 122.066 121.223 0.087 0.000 2.375 204 L HA 0.290 4.627 4.340 -0.005 0.000 0.271 204 L C -0.014 176.940 176.870 0.140 0.000 1.107 204 L CA -0.173 54.752 54.840 0.142 0.000 0.806 204 L CB 0.571 42.670 42.059 0.066 0.000 1.146 204 L HN 0.024 nan 8.230 nan 0.000 0.447 205 N N 3.009 121.806 118.700 0.163 0.000 2.468 205 N HA 0.024 4.761 4.740 -0.005 0.000 0.265 205 N C 0.594 176.173 175.510 0.115 0.000 1.199 205 N CA 0.082 53.216 53.050 0.140 0.000 0.928 205 N CB 0.815 39.382 38.487 0.132 0.000 1.059 205 N HN 0.508 nan 8.380 nan 0.000 0.467 206 K N 1.974 122.436 120.400 0.104 0.000 2.286 206 K HA -0.235 4.081 4.320 -0.005 0.000 0.203 206 K C 1.955 178.606 176.600 0.086 0.000 1.045 206 K CA 1.554 57.892 56.287 0.085 0.000 0.935 206 K CB -0.021 32.531 32.500 0.088 0.000 0.737 206 K HN 0.684 nan 8.250 nan 0.000 0.460 207 Q N 0.737 120.591 119.800 0.089 0.000 2.424 207 Q HA 0.138 4.475 4.340 -0.005 0.000 0.204 207 Q C 0.903 176.963 176.000 0.100 0.000 0.933 207 Q CA 0.510 56.363 55.803 0.084 0.000 0.929 207 Q CB 0.144 28.924 28.738 0.069 0.000 1.037 207 Q HN 0.227 nan 8.270 nan 0.000 0.511 208 S N 1.716 117.492 115.700 0.127 0.000 2.584 208 S HA 0.452 4.919 4.470 -0.005 0.000 0.273 208 S C 0.115 174.844 174.600 0.216 0.000 1.311 208 S CA -0.252 58.041 58.200 0.155 0.000 1.034 208 S CB 0.621 63.932 63.200 0.185 0.000 0.939 208 S HN 0.902 nan 8.310 nan 0.000 0.513 209 N N 0.379 119.189 118.700 0.183 0.000 2.815 209 N HA 0.333 5.070 4.740 -0.005 0.000 0.315 209 N C 0.373 175.899 175.510 0.026 0.000 1.320 209 N CA -1.023 52.135 53.050 0.180 0.000 0.846 209 N CB -0.293 38.248 38.487 0.089 0.000 1.344 209 N HN 0.386 nan 8.380 nan 0.000 0.593 210 F N 0.221 119.854 119.950 -0.527 0.000 2.171 210 F HA 0.022 4.545 4.527 -0.006 0.000 0.300 210 F C 2.132 177.748 175.800 -0.307 0.000 1.090 210 F CA 1.644 59.106 58.000 -0.895 0.000 1.293 210 F CB -0.075 38.300 39.000 -1.042 0.000 1.013 210 F HN 0.674 nan 8.300 nan 0.000 0.486 211 K N 0.244 120.455 120.400 -0.315 0.000 2.063 211 K HA -0.200 4.116 4.320 -0.005 0.000 0.208 211 K C 1.824 178.306 176.600 -0.197 0.000 1.048 211 K CA 1.941 58.058 56.287 -0.283 0.000 0.928 211 K CB -0.322 32.111 32.500 -0.111 0.000 0.713 211 K HN 0.260 nan 8.250 nan 0.000 0.442 212 D N 0.112 120.444 120.400 -0.113 0.000 2.092 212 D HA -0.202 4.435 4.640 -0.005 0.000 0.193 212 D C 1.751 177.996 176.300 -0.092 0.000 0.994 212 D CA 1.172 55.139 54.000 -0.056 0.000 0.828 212 D CB -0.343 40.476 40.800 0.031 0.000 0.963 212 D HN 0.211 nan 8.370 nan 0.000 0.450 213 F N 1.163 120.982 119.950 -0.217 0.000 2.134 213 F HA -0.182 4.342 4.527 -0.005 0.000 0.299 213 F C 2.355 177.973 175.800 -0.303 0.000 1.097 213 F CA 1.407 59.283 58.000 -0.207 0.000 1.264 213 F CB -0.264 38.683 39.000 -0.089 0.000 1.001 213 F HN 0.098 nan 8.300 nan 0.000 0.479 214 W N 1.379 122.300 121.300 -0.631 0.000 2.374 214 W HA -0.212 4.444 4.660 -0.007 0.000 0.288 214 W C 1.829 178.203 176.519 -0.241 0.000 1.218 214 W CA 1.608 58.594 57.345 -0.599 0.000 1.245 214 W CB -0.353 28.488 29.460 -1.032 0.000 1.126 214 W HN 0.123 nan 8.180 nan 0.000 0.545 215 E N 0.560 120.521 120.200 -0.398 0.000 2.051 215 E HA -0.221 4.126 4.350 -0.005 0.000 0.192 215 E C 2.412 178.676 176.600 -0.559 0.000 0.991 215 E CA 2.268 58.444 56.400 -0.373 0.000 0.799 215 E CB -0.855 28.728 29.700 -0.194 0.000 0.748 215 E HN 0.245 nan 8.360 nan 0.000 0.449 216 M N -0.992 118.319 119.600 -0.480 0.000 2.132 216 M HA -0.087 4.390 4.480 -0.005 0.000 0.263 216 M C 1.908 177.873 176.300 -0.560 0.000 1.065 216 M CA 1.089 56.107 55.300 -0.470 0.000 1.122 216 M CB -0.290 32.078 32.600 -0.386 0.000 1.365 216 M HN 0.137 nan 8.290 nan 0.000 0.411 217 F N 1.445 120.916 119.950 -0.798 0.000 2.026 217 F HA -0.319 4.205 4.527 -0.005 0.000 0.296 217 F C 2.910 178.259 175.800 -0.752 0.000 1.133 217 F CA 2.321 59.906 58.000 -0.691 0.000 1.188 217 F CB -0.660 37.962 39.000 -0.629 0.000 0.968 217 F HN 0.329 nan 8.300 nan 0.000 0.476 218 H N -0.078 118.265 119.070 -1.213 0.000 2.559 218 H HA 0.057 4.609 4.556 -0.007 0.000 0.273 218 H C 1.587 176.253 175.328 -1.104 0.000 1.000 218 H CA 0.954 55.955 56.048 -1.745 0.000 1.195 218 H CB -0.629 27.554 29.762 -2.631 0.000 1.368 218 H HN 0.358 nan 8.280 nan 0.000 0.592 219 R N 0.299 120.049 120.500 -1.250 0.000 2.317 219 R HA 0.097 4.434 4.340 -0.005 0.000 0.208 219 R C 0.711 176.732 176.300 -0.465 0.000 0.914 219 R CA 0.413 56.022 56.100 -0.818 0.000 1.060 219 R CB 0.478 30.328 30.300 -0.750 0.000 1.015 219 R HN 0.561 nan 8.270 nan 0.000 0.498 220 G N 1.347 109.876 108.800 -0.452 0.000 2.198 220 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.257 220 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.257 220 G C 0.279 175.007 174.900 -0.286 0.000 1.042 220 G CA -0.096 44.827 45.100 -0.296 0.000 0.791 220 G HN 0.315 nan 8.290 nan 0.000 0.502 221 L N -0.870 120.149 121.223 -0.339 0.000 2.965 221 L HA 0.453 4.789 4.340 -0.005 0.000 0.254 221 L C 0.386 177.050 176.870 -0.343 0.000 1.220 221 L CA -0.598 54.047 54.840 -0.324 0.000 1.023 221 L CB 0.204 42.090 42.059 -0.288 0.000 1.355 221 L HN 0.300 nan 8.230 nan 0.000 0.545 222 Y N -0.089 119.951 120.300 -0.433 0.000 2.562 222 Y HA 0.349 4.895 4.550 -0.006 0.000 0.343 222 Y C 0.656 176.418 175.900 -0.231 0.000 1.025 222 Y CA -1.267 56.624 58.100 -0.347 0.000 1.082 222 Y CB 1.406 39.753 38.460 -0.189 0.000 1.264 222 Y HN -0.076 nan 8.280 nan 0.000 0.478 223 T N 6.462 120.367 114.554 -1.082 0.000 2.718 223 T HA -0.024 4.322 4.350 -0.005 0.000 0.265 223 T C 0.227 174.863 174.700 -0.106 0.000 1.014 223 T CA 0.840 62.600 62.100 -0.567 0.000 1.172 223 T CB -0.278 68.238 68.868 -0.586 0.000 1.007 223 T HN 0.659 nan 8.240 nan 0.000 0.500 224 L N 1.153 122.366 121.223 -0.018 0.000 4.429 224 L HA -0.191 4.145 4.340 -0.005 0.000 0.422 224 L C 1.257 178.408 176.870 0.469 0.000 1.149 224 L CA 1.777 56.728 54.840 0.185 0.000 0.972 224 L CB -3.251 38.877 42.059 0.115 0.000 2.059 224 L HN 1.034 nan 8.230 nan 0.000 0.870 225 T N -3.538 111.195 114.554 0.299 0.000 2.897 225 T HA 0.665 5.011 4.350 -0.005 0.000 0.278 225 T C -2.450 172.358 174.700 0.181 0.000 0.981 225 T CA -2.045 60.163 62.100 0.181 0.000 0.973 225 T CB 1.584 70.374 68.868 -0.130 0.000 1.092 225 T HN -0.036 nan 8.240 nan 0.000 0.543 226 P HA 0.012 nan 4.420 nan 0.000 0.260 226 P C -0.030 177.350 177.300 0.133 0.000 1.185 226 P CA -0.038 63.093 63.100 0.052 0.000 0.763 226 P CB -0.050 31.652 31.700 0.003 0.000 0.776 227 Y N 4.977 125.192 120.300 -0.141 0.000 2.097 227 Y HA -0.264 4.282 4.550 -0.006 0.000 0.282 227 Y C 1.756 177.604 175.900 -0.087 0.000 1.152 227 Y CA 1.693 59.606 58.100 -0.312 0.000 1.136 227 Y CB -0.882 37.242 38.460 -0.561 0.000 0.975 227 Y HN 0.253 nan 8.280 nan 0.000 0.498 228 F N 0.544 120.477 119.950 -0.028 0.000 2.216 228 F HA -0.182 4.345 4.527 0.000 0.000 0.300 228 F C 2.329 178.107 175.800 -0.037 0.000 1.085 228 F CA 1.283 59.212 58.000 -0.117 0.000 1.326 228 F CB -0.193 38.742 39.000 -0.107 0.000 1.027 228 F HN 0.091 nan 8.300 nan 0.000 0.497 229 E N -0.664 119.659 120.200 0.204 0.000 2.110 229 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 229 E C 2.128 178.907 176.600 0.298 0.000 0.988 229 E CA 1.004 57.520 56.400 0.192 0.000 0.804 229 E CB -0.738 28.997 29.700 0.059 0.000 0.745 229 E HN 0.465 nan 8.360 nan 0.000 0.458 230 H N 0.942 120.159 119.070 0.246 0.000 2.267 230 H HA -0.077 4.476 4.556 -0.006 0.000 0.297 230 H C 2.155 177.557 175.328 0.122 0.000 1.080 230 H CA 1.747 57.916 56.048 0.202 0.000 1.278 230 H CB -0.119 29.754 29.762 0.185 0.000 1.365 230 H HN -0.049 nan 8.280 nan 0.000 0.489 231 V N 1.412 121.472 119.914 0.244 0.000 2.343 231 V HA -0.242 3.875 4.120 -0.005 0.000 0.247 231 V C 2.643 178.873 176.094 0.227 0.000 1.051 231 V CA 2.025 64.483 62.300 0.262 0.000 1.036 231 V CB -0.447 31.458 31.823 0.136 0.000 0.654 231 V HN 0.341 nan 8.190 nan 0.000 0.451 232 K N -0.214 120.300 120.400 0.190 0.000 2.103 232 K HA -0.228 4.089 4.320 -0.005 0.000 0.207 232 K C 2.181 178.882 176.600 0.168 0.000 1.048 232 K CA 1.789 58.190 56.287 0.190 0.000 0.930 232 K CB -0.202 32.389 32.500 0.152 0.000 0.716 232 K HN 0.581 nan 8.250 nan 0.000 0.444 233 E N 0.229 120.496 120.200 0.111 0.000 2.077 233 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 233 E C 2.029 178.629 176.600 -0.000 0.000 0.989 233 E CA 1.170 57.603 56.400 0.055 0.000 0.800 233 E CB -0.087 29.630 29.700 0.029 0.000 0.746 233 E HN 0.341 nan 8.360 nan 0.000 0.452 234 A N 1.328 124.088 122.820 -0.101 0.000 1.930 234 A HA -0.169 4.148 4.320 -0.005 0.000 0.217 234 A C 1.904 179.546 177.584 0.098 0.000 1.175 234 A CA 0.782 52.702 52.037 -0.196 0.000 0.627 234 A CB -0.979 17.372 19.000 -1.082 0.000 0.815 234 A HN 0.566 nan 8.150 nan 0.000 0.443 235 W N 0.812 122.062 121.300 -0.084 0.000 2.342 235 W HA -0.211 4.443 4.660 -0.010 0.000 0.297 235 W C 2.167 178.584 176.519 -0.169 0.000 1.213 235 W CA 1.685 58.814 57.345 -0.359 0.000 1.251 235 W CB -0.091 29.162 29.460 -0.346 0.000 1.136 235 W HN 0.426 nan 8.180 nan 0.000 0.526 236 A N 0.394 123.224 122.820 0.016 0.000 2.070 236 A HA -0.158 4.159 4.320 -0.005 0.000 0.220 236 A C 1.735 179.330 177.584 0.018 0.000 1.159 236 A CA 1.252 53.281 52.037 -0.013 0.000 0.656 236 A CB -0.442 18.593 19.000 0.058 0.000 0.800 236 A HN 0.107 nan 8.150 nan 0.000 0.453 237 K N -0.337 120.031 120.400 -0.054 0.000 2.397 237 K HA 0.066 4.383 4.320 -0.005 0.000 0.202 237 K C 1.573 178.056 176.600 -0.195 0.000 1.022 237 K CA 0.264 56.458 56.287 -0.155 0.000 1.141 237 K CB 0.136 32.569 32.500 -0.110 0.000 0.857 237 K HN 0.717 nan 8.250 nan 0.000 0.514 238 R N 1.543 121.947 120.500 -0.159 0.000 2.159 238 R HA -0.159 4.178 4.340 -0.005 0.000 0.237 238 R C 1.630 177.864 176.300 -0.110 0.000 1.131 238 R CA 1.647 57.638 56.100 -0.182 0.000 0.982 238 R CB -0.283 29.690 30.300 -0.546 0.000 0.868 238 R HN 0.311 nan 8.270 nan 0.000 0.453 239 H N -0.793 118.167 119.070 -0.183 0.000 2.512 239 H HA 0.043 4.597 4.556 -0.005 0.000 0.279 239 H C 0.078 175.381 175.328 -0.041 0.000 0.999 239 H CA -0.025 55.954 56.048 -0.115 0.000 1.283 239 H CB -0.801 28.885 29.762 -0.127 0.000 1.421 239 H HN 0.166 nan 8.280 nan 0.000 0.554 240 D N 3.006 123.121 120.400 -0.475 0.000 2.525 240 D HA -0.036 4.600 4.640 -0.005 0.000 0.235 240 D C -1.456 174.825 176.300 -0.033 0.000 1.137 240 D CA -1.311 52.534 54.000 -0.257 0.000 0.868 240 D CB 1.581 42.226 40.800 -0.258 0.000 1.180 240 D HN 0.077 nan 8.370 nan 0.000 0.465 241 P HA -0.077 nan 4.420 nan 0.000 0.221 241 P C 0.367 177.758 177.300 0.151 0.000 1.145 241 P CA 0.827 63.973 63.100 0.076 0.000 0.795 241 P CB 0.274 31.984 31.700 0.017 0.000 0.775 242 N N -1.405 117.369 118.700 0.124 0.000 2.268 242 N HA 0.133 4.870 4.740 -0.005 0.000 0.204 242 N C 0.123 175.904 175.510 0.452 0.000 1.124 242 N CA 0.125 53.281 53.050 0.176 0.000 0.838 242 N CB -0.162 38.352 38.487 0.045 0.000 0.994 242 N HN 0.181 nan 8.380 nan 0.000 0.489 243 M N 0.928 120.758 119.600 0.383 0.000 2.321 243 M HA 0.427 4.904 4.480 -0.005 0.000 0.315 243 M C -1.884 174.362 176.300 -0.090 0.000 1.052 243 M CA -1.018 54.389 55.300 0.178 0.000 0.936 243 M CB 1.639 34.269 32.600 0.051 0.000 1.639 243 M HN -0.135 nan 8.290 nan 0.000 0.433 244 L N 6.249 127.196 121.223 -0.461 0.000 2.366 244 L HA 0.546 4.882 4.340 -0.005 0.000 0.266 244 L C -2.073 174.692 176.870 -0.174 0.000 1.010 244 L CA -0.102 54.368 54.840 -0.617 0.000 0.879 244 L CB 0.611 41.794 42.059 -1.460 0.000 1.228 244 L HN 0.753 nan 8.230 nan 0.000 0.439 245 F N 5.581 125.447 119.950 -0.140 0.000 2.444 245 F HA 0.577 5.101 4.527 -0.004 0.000 0.360 245 F C -0.763 174.990 175.800 -0.080 0.000 1.106 245 F CA -0.098 57.884 58.000 -0.031 0.000 1.170 245 F CB 0.461 39.468 39.000 0.012 0.000 1.113 245 F HN 0.362 nan 8.300 nan 0.000 0.521 246 L N 5.883 126.979 121.223 -0.213 0.000 2.333 246 L HA 0.501 4.838 4.340 -0.005 0.000 0.263 246 L C -1.185 175.467 176.870 -0.364 0.000 1.014 246 L CA -1.009 53.728 54.840 -0.172 0.000 0.820 246 L CB 2.155 44.078 42.059 -0.227 0.000 1.352 246 L HN 0.411 nan 8.230 nan 0.000 0.421 247 F N -0.038 119.883 119.950 -0.049 0.000 2.443 247 F HA 0.217 4.740 4.527 -0.007 0.000 0.335 247 F C 0.769 176.509 175.800 -0.100 0.000 1.104 247 F CA -0.301 57.702 58.000 0.006 0.000 1.013 247 F CB 1.245 40.300 39.000 0.091 0.000 1.136 247 F HN 0.386 nan 8.300 nan 0.000 0.470 248 Y N 1.817 122.175 120.300 0.097 0.000 2.151 248 Y HA -0.268 4.279 4.550 -0.006 0.000 0.284 248 Y C 1.922 177.909 175.900 0.146 0.000 1.166 248 Y CA 2.064 60.219 58.100 0.092 0.000 1.163 248 Y CB -0.061 38.510 38.460 0.185 0.000 0.974 248 Y HN 0.625 nan 8.280 nan 0.000 0.511 249 E N 0.407 120.709 120.200 0.170 0.000 2.171 249 E HA -0.209 4.138 4.350 -0.005 0.000 0.197 249 E C 1.765 178.351 176.600 -0.023 0.000 0.997 249 E CA 1.621 58.055 56.400 0.057 0.000 0.810 249 E CB -0.359 29.435 29.700 0.158 0.000 0.738 249 E HN 0.567 nan 8.360 nan 0.000 0.467 250 D N -0.672 119.728 120.400 0.000 0.000 2.219 250 D HA -0.129 4.508 4.640 -0.005 0.000 0.205 250 D C 1.568 177.875 176.300 0.012 0.000 0.970 250 D CA 0.742 54.741 54.000 -0.001 0.000 0.851 250 D CB -0.207 40.608 40.800 0.026 0.000 0.943 250 D HN 0.404 nan 8.370 nan 0.000 0.488 251 Y N 0.649 120.892 120.300 -0.096 0.000 2.274 251 Y HA -0.116 4.431 4.550 -0.004 0.000 0.290 251 Y C 2.419 178.231 175.900 -0.147 0.000 1.145 251 Y CA 0.250 58.270 58.100 -0.132 0.000 1.203 251 Y CB 0.114 38.441 38.460 -0.223 0.000 0.984 251 Y HN -0.055 nan 8.280 nan 0.000 0.533 252 L N -0.373 120.826 121.223 -0.040 0.000 2.102 252 L HA -0.149 4.188 4.340 -0.005 0.000 0.202 252 L C 2.176 179.042 176.870 -0.008 0.000 1.076 252 L CA 1.145 55.953 54.840 -0.054 0.000 0.761 252 L CB -0.405 41.594 42.059 -0.100 0.000 0.921 252 L HN 0.063 nan 8.230 nan 0.000 0.444 253 K N -0.552 119.849 120.400 0.002 0.000 2.155 253 K HA -0.104 4.213 4.320 -0.005 0.000 0.203 253 K C 0.028 176.645 176.600 0.029 0.000 1.052 253 K CA 0.974 57.270 56.287 0.015 0.000 0.948 253 K CB 0.087 32.596 32.500 0.017 0.000 0.728 253 K HN 0.091 nan 8.250 nan 0.000 0.448 254 D N -0.086 120.342 120.400 0.047 0.000 2.934 254 D HA 0.028 4.665 4.640 -0.005 0.000 0.249 254 D C 0.235 176.589 176.300 0.091 0.000 1.293 254 D CA -0.207 53.828 54.000 0.059 0.000 0.812 254 D CB 0.268 41.101 40.800 0.055 0.000 1.439 254 D HN -0.172 nan 8.370 nan 0.000 0.555 255 L N 3.314 124.590 121.223 0.088 0.000 1.990 255 L HA 0.097 4.434 4.340 -0.005 0.000 0.213 255 L C -0.979 175.954 176.870 0.105 0.000 1.072 255 L CA 2.278 57.183 54.840 0.109 0.000 0.755 255 L CB -1.013 41.071 42.059 0.041 0.000 0.889 255 L HN 0.258 nan 8.230 nan 0.000 0.432 256 P HA -0.143 nan 4.420 nan 0.000 0.216 256 P C 1.602 178.955 177.300 0.088 0.000 1.153 256 P CA 1.946 65.092 63.100 0.075 0.000 0.858 256 P CB -0.424 31.311 31.700 0.060 0.000 0.789 257 G N -1.066 107.786 108.800 0.086 0.000 2.422 257 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.218 257 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.218 257 G C 1.647 176.612 174.900 0.108 0.000 1.146 257 G CA 0.934 46.087 45.100 0.087 0.000 0.769 257 G HN 0.212 nan 8.290 nan 0.000 0.547 258 S N 0.382 116.166 115.700 0.140 0.000 2.383 258 S HA 0.018 4.485 4.470 -0.005 0.000 0.227 258 S C 2.253 176.969 174.600 0.194 0.000 1.026 258 S CA 0.583 58.889 58.200 0.177 0.000 0.981 258 S CB -0.161 63.210 63.200 0.285 0.000 0.818 258 S HN 0.377 nan 8.310 nan 0.000 0.472 259 I N 1.817 122.492 120.570 0.175 0.000 2.226 259 I HA -0.238 3.928 4.170 -0.005 0.000 0.245 259 I C 2.707 178.903 176.117 0.131 0.000 1.100 259 I CA 1.109 62.498 61.300 0.147 0.000 1.374 259 I CB -0.499 37.568 38.000 0.111 0.000 1.057 259 I HN 0.268 nan 8.210 nan 0.000 0.413 260 A N 1.000 123.888 122.820 0.114 0.000 1.883 260 A HA -0.224 4.093 4.320 -0.005 0.000 0.217 260 A C 2.392 180.046 177.584 0.117 0.000 1.186 260 A CA 1.598 53.697 52.037 0.102 0.000 0.624 260 A CB -0.604 18.448 19.000 0.087 0.000 0.822 260 A HN 0.326 nan 8.150 nan 0.000 0.444 261 R N -0.552 120.021 120.500 0.122 0.000 2.091 261 R HA -0.084 4.253 4.340 -0.005 0.000 0.238 261 R C 2.017 178.422 176.300 0.174 0.000 1.136 261 R CA 1.660 57.839 56.100 0.132 0.000 0.959 261 R CB -0.548 29.815 30.300 0.106 0.000 0.856 261 R HN 0.590 nan 8.270 nan 0.000 0.437 262 I N 0.591 121.267 120.570 0.177 0.000 2.202 262 I HA -0.243 3.923 4.170 -0.005 0.000 0.242 262 I C 2.678 178.942 176.117 0.244 0.000 1.091 262 I CA 1.184 62.619 61.300 0.225 0.000 1.368 262 I CB -0.482 37.647 38.000 0.214 0.000 1.058 262 I HN 0.186 nan 8.210 nan 0.000 0.410 263 A N 0.757 123.680 122.820 0.173 0.000 1.883 263 A HA -0.282 4.034 4.320 -0.005 0.000 0.217 263 A C 1.905 179.564 177.584 0.124 0.000 1.186 263 A CA 2.468 54.583 52.037 0.130 0.000 0.624 263 A CB -0.835 18.223 19.000 0.098 0.000 0.822 263 A HN 0.362 nan 8.150 nan 0.000 0.444 264 D N -1.434 119.048 120.400 0.136 0.000 2.117 264 D HA -0.127 4.509 4.640 -0.005 0.000 0.197 264 D C 1.551 177.936 176.300 0.142 0.000 0.987 264 D CA 1.398 55.469 54.000 0.118 0.000 0.829 264 D CB -0.312 40.559 40.800 0.118 0.000 0.961 264 D HN 0.448 nan 8.370 nan 0.000 0.460 265 F N 0.747 120.729 119.950 0.053 0.000 2.202 265 F HA -0.072 4.452 4.527 -0.005 0.000 0.301 265 F C 1.499 177.325 175.800 0.043 0.000 1.082 265 F CA 1.139 59.171 58.000 0.052 0.000 1.313 265 F CB -0.044 38.999 39.000 0.071 0.000 1.024 265 F HN -0.052 nan 8.300 nan 0.000 0.495 266 L N -0.267 120.966 121.223 0.017 0.000 2.591 266 L HA 0.259 4.596 4.340 -0.005 0.000 0.228 266 L C 1.367 178.186 176.870 -0.086 0.000 1.133 266 L CA 0.494 55.284 54.840 -0.083 0.000 0.880 266 L CB -0.866 41.223 42.059 0.049 0.000 1.033 266 L HN 0.344 nan 8.230 nan 0.000 0.450 267 G N 0.851 109.615 108.800 -0.060 0.000 2.248 267 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.263 267 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.263 267 G C -0.131 174.756 174.900 -0.020 0.000 1.082 267 G CA -0.161 44.910 45.100 -0.047 0.000 0.863 267 G HN 0.221 nan 8.290 nan 0.000 0.495 268 K N -0.348 120.055 120.400 0.006 0.000 2.468 268 K HA 0.522 4.839 4.320 -0.005 0.000 0.252 268 K C -0.661 175.956 176.600 0.027 0.000 0.932 268 K CA -0.996 55.298 56.287 0.012 0.000 0.794 268 K CB 2.108 34.616 32.500 0.014 0.000 1.241 268 K HN 0.015 nan 8.250 nan 0.000 0.428 269 K N 3.360 123.774 120.400 0.023 0.000 2.367 269 K HA 0.455 4.772 4.320 -0.005 0.000 0.263 269 K C -0.279 176.341 176.600 0.032 0.000 1.000 269 K CA -0.472 55.833 56.287 0.030 0.000 0.891 269 K CB 0.760 33.275 32.500 0.024 0.000 1.117 269 K HN 0.542 nan 8.250 nan 0.000 0.443 270 L N 1.578 122.827 121.223 0.042 0.000 2.360 270 L HA 0.408 4.744 4.340 -0.005 0.000 0.271 270 L C 0.914 177.811 176.870 0.045 0.000 1.057 270 L CA -0.850 54.017 54.840 0.046 0.000 0.803 270 L CB 1.528 43.621 42.059 0.057 0.000 1.207 270 L HN 0.564 nan 8.230 nan 0.000 0.445 271 S N -0.496 115.231 115.700 0.045 0.000 2.610 271 S HA 0.124 4.591 4.470 -0.005 0.000 0.273 271 S C 0.802 175.430 174.600 0.046 0.000 1.274 271 S CA -0.630 57.594 58.200 0.041 0.000 1.023 271 S CB 1.635 64.857 63.200 0.038 0.000 0.962 271 S HN 0.668 nan 8.310 nan 0.000 0.523 272 E N 1.207 121.432 120.200 0.041 0.000 2.187 272 E HA -0.216 4.131 4.350 -0.005 0.000 0.199 272 E C 1.375 178.002 176.600 0.045 0.000 1.004 272 E CA 1.704 58.130 56.400 0.042 0.000 0.813 272 E CB -0.137 29.584 29.700 0.035 0.000 0.736 272 E HN 0.806 nan 8.360 nan 0.000 0.468 273 E N 0.186 120.411 120.200 0.042 0.000 2.072 273 E HA -0.123 4.224 4.350 -0.005 0.000 0.190 273 E C 2.164 178.799 176.600 0.058 0.000 0.982 273 E CA 0.907 57.332 56.400 0.042 0.000 0.803 273 E CB -0.225 29.495 29.700 0.034 0.000 0.755 273 E HN 0.331 nan 8.360 nan 0.000 0.453 274 Q N 0.037 119.878 119.800 0.069 0.000 2.084 274 Q HA -0.088 4.249 4.340 -0.005 0.000 0.202 274 Q C 2.234 178.301 176.000 0.112 0.000 0.978 274 Q CA 1.068 56.930 55.803 0.098 0.000 0.844 274 Q CB -0.159 28.631 28.738 0.087 0.000 0.898 274 Q HN 0.326 nan 8.270 nan 0.000 0.426 275 I N 0.600 121.223 120.570 0.088 0.000 2.315 275 I HA -0.269 3.898 4.170 -0.005 0.000 0.248 275 I C 2.434 178.604 176.117 0.089 0.000 1.117 275 I CA 0.845 62.199 61.300 0.089 0.000 1.404 275 I CB -0.197 37.848 38.000 0.074 0.000 1.071 275 I HN 0.245 nan 8.210 nan 0.000 0.419 276 Q N 0.403 120.247 119.800 0.073 0.000 2.084 276 Q HA -0.206 4.131 4.340 -0.005 0.000 0.202 276 Q C 2.263 178.304 176.000 0.069 0.000 0.978 276 Q CA 1.418 57.257 55.803 0.061 0.000 0.844 276 Q CB -0.436 28.328 28.738 0.043 0.000 0.898 276 Q HN 0.451 nan 8.270 nan 0.000 0.426 277 R N 0.227 120.774 120.500 0.078 0.000 2.096 277 R HA -0.074 4.263 4.340 -0.005 0.000 0.235 277 R C 2.371 178.773 176.300 0.170 0.000 1.127 277 R CA 0.810 56.949 56.100 0.065 0.000 0.968 277 R CB -0.140 30.191 30.300 0.052 0.000 0.861 277 R HN 0.213 nan 8.270 nan 0.000 0.440 278 L N 0.334 121.704 121.223 0.245 0.000 2.027 278 L HA -0.162 4.174 4.340 -0.005 0.000 0.206 278 L C 2.660 179.650 176.870 0.200 0.000 1.074 278 L CA 1.626 56.641 54.840 0.293 0.000 0.745 278 L CB -0.472 41.704 42.059 0.194 0.000 0.898 278 L HN 0.368 nan 8.230 nan 0.000 0.433 279 S N -0.419 115.350 115.700 0.115 0.000 2.370 279 S HA -0.231 4.236 4.470 -0.005 0.000 0.226 279 S C 1.663 176.295 174.600 0.053 0.000 1.033 279 S CA 1.343 59.578 58.200 0.058 0.000 1.011 279 S CB -0.486 62.742 63.200 0.047 0.000 0.852 279 S HN 0.480 nan 8.310 nan 0.000 0.457 280 E N 0.565 120.809 120.200 0.074 0.000 2.077 280 E HA -0.205 4.141 4.350 -0.005 0.000 0.193 280 E C 2.056 178.705 176.600 0.082 0.000 0.989 280 E CA 1.377 57.811 56.400 0.056 0.000 0.800 280 E CB -0.367 29.355 29.700 0.037 0.000 0.746 280 E HN 0.778 nan 8.360 nan 0.000 0.452 281 H N 0.404 119.502 119.070 0.047 0.000 2.456 281 H HA -0.039 4.514 4.556 -0.006 0.000 0.296 281 H C 1.428 176.794 175.328 0.064 0.000 1.079 281 H CA 0.937 57.047 56.048 0.102 0.000 1.322 281 H CB 0.151 30.082 29.762 0.283 0.000 1.388 281 H HN 0.037 nan 8.280 nan 0.000 0.538 282 L N 1.201 122.378 121.223 -0.076 0.000 2.629 282 L HA 0.032 4.369 4.340 -0.005 0.000 0.230 282 L C 0.540 177.294 176.870 -0.193 0.000 1.151 282 L CA 0.201 54.848 54.840 -0.322 0.000 0.924 282 L CB -1.410 40.442 42.059 -0.345 0.000 1.137 282 L HN 0.430 nan 8.230 nan 0.000 0.457 283 N N 0.217 118.881 118.700 -0.060 0.000 2.411 283 N HA -0.183 4.553 4.740 -0.005 0.000 0.261 283 N C 1.176 176.730 175.510 0.074 0.000 1.248 283 N CA 0.055 53.118 53.050 0.021 0.000 0.885 283 N CB 0.673 39.177 38.487 0.027 0.000 1.062 283 N HN 0.036 nan 8.380 nan 0.000 0.471 284 F N 4.300 124.254 119.950 0.006 0.000 2.063 284 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 284 F C 2.096 177.940 175.800 0.073 0.000 1.109 284 F CA 1.751 59.787 58.000 0.060 0.000 1.212 284 F CB 0.044 39.073 39.000 0.048 0.000 0.973 284 F HN 0.593 nan 8.300 nan 0.000 0.480 285 E N 0.409 120.629 120.200 0.034 0.000 2.051 285 E HA -0.257 4.090 4.350 -0.005 0.000 0.192 285 E C 2.272 178.798 176.600 -0.124 0.000 0.991 285 E CA 1.422 57.776 56.400 -0.075 0.000 0.799 285 E CB -0.540 29.177 29.700 0.028 0.000 0.748 285 E HN 0.458 nan 8.360 nan 0.000 0.449 286 K N -0.386 119.980 120.400 -0.055 0.000 2.026 286 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 286 K C 2.150 178.709 176.600 -0.069 0.000 1.048 286 K CA 1.036 57.292 56.287 -0.053 0.000 0.929 286 K CB -0.253 32.233 32.500 -0.023 0.000 0.713 286 K HN -0.014 nan 8.250 nan 0.000 0.439 287 F N 2.041 121.833 119.950 -0.264 0.000 2.146 287 F HA -0.124 4.399 4.527 -0.006 0.000 0.298 287 F C 2.202 177.816 175.800 -0.310 0.000 1.096 287 F CA 1.610 59.435 58.000 -0.291 0.000 1.275 287 F CB -0.210 38.633 39.000 -0.262 0.000 1.008 287 F HN -0.040 nan 8.300 nan 0.000 0.480 288 K N -0.159 120.020 120.400 -0.369 0.000 2.281 288 K HA -0.175 4.142 4.320 -0.005 0.000 0.203 288 K C 1.166 177.580 176.600 -0.311 0.000 1.046 288 K CA 1.590 57.601 56.287 -0.460 0.000 0.938 288 K CB -0.228 31.856 32.500 -0.693 0.000 0.737 288 K HN 0.249 nan 8.250 nan 0.000 0.458 289 N N 1.048 119.598 118.700 -0.251 0.000 2.230 289 N HA -0.052 4.684 4.740 -0.005 0.000 0.202 289 N C -0.471 174.935 175.510 -0.174 0.000 1.119 289 N CA -0.004 52.940 53.050 -0.177 0.000 0.851 289 N CB 0.183 38.593 38.487 -0.127 0.000 0.990 289 N HN 0.161 nan 8.380 nan 0.000 0.497 290 N N 0.994 119.543 118.700 -0.252 0.000 2.402 290 N HA 0.058 4.795 4.740 -0.005 0.000 0.252 290 N C 1.234 176.599 175.510 -0.241 0.000 1.118 290 N CA -0.005 52.897 53.050 -0.246 0.000 0.945 290 N CB 0.969 39.244 38.487 -0.353 0.000 1.147 290 N HN 0.112 nan 8.380 nan 0.000 0.495 291 G N 2.769 111.479 108.800 -0.150 0.000 2.479 291 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.220 291 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.220 291 G C 1.228 176.082 174.900 -0.078 0.000 1.115 291 G CA 0.886 45.925 45.100 -0.101 0.000 0.757 291 G HN 0.676 nan 8.290 nan 0.000 0.560 292 A N 0.035 122.770 122.820 -0.141 0.000 2.119 292 A HA 0.282 4.599 4.320 -0.005 0.000 0.216 292 A C 2.259 179.753 177.584 -0.150 0.000 1.152 292 A CA 1.893 53.859 52.037 -0.118 0.000 0.708 292 A CB -0.098 18.796 19.000 -0.176 0.000 0.805 292 A HN 0.974 nan 8.150 nan 0.000 0.460 293 V N -3.067 116.659 119.914 -0.313 0.000 3.451 293 V HA 0.119 4.235 4.120 -0.005 0.000 0.288 293 V C 0.923 176.725 176.094 -0.486 0.000 1.502 293 V CA 0.703 62.739 62.300 -0.441 0.000 1.026 293 V CB -0.624 30.791 31.823 -0.680 0.000 0.840 293 V HN 0.502 nan 8.190 nan 0.000 0.437 294 N N 0.538 118.992 118.700 -0.410 0.000 2.398 294 N HA 0.125 4.862 4.740 -0.005 0.000 0.188 294 N C 0.957 176.258 175.510 -0.349 0.000 1.122 294 N CA 0.505 53.366 53.050 -0.316 0.000 0.866 294 N CB -0.403 37.959 38.487 -0.208 0.000 0.970 294 N HN 0.483 nan 8.380 nan 0.000 0.462 295 M N -0.572 118.719 119.600 -0.516 0.000 2.393 295 M HA -0.195 4.282 4.480 -0.005 0.000 0.201 295 M C 0.095 176.195 176.300 -0.334 0.000 0.403 295 M CA 0.518 55.369 55.300 -0.748 0.000 0.471 295 M CB -0.710 30.998 32.600 -1.487 0.000 1.669 295 M HN 0.147 nan 8.290 nan 0.000 0.864 296 E N 0.988 121.113 120.200 -0.126 0.000 2.347 296 E HA -0.119 4.228 4.350 -0.005 0.000 0.196 296 E C 1.496 178.127 176.600 0.051 0.000 1.008 296 E CA 1.428 57.843 56.400 0.024 0.000 0.852 296 E CB -0.085 29.637 29.700 0.038 0.000 0.783 296 E HN 0.776 nan 8.360 nan 0.000 0.505 297 D N -0.312 120.092 120.400 0.007 0.000 2.309 297 D HA -0.210 4.427 4.640 -0.005 0.000 0.212 297 D C 1.302 177.718 176.300 0.193 0.000 0.968 297 D CA 0.619 54.664 54.000 0.075 0.000 0.882 297 D CB -0.404 40.421 40.800 0.041 0.000 0.918 297 D HN 0.190 nan 8.370 nan 0.000 0.503 298 Y N 1.317 121.602 120.300 -0.024 0.000 2.352 298 Y HA 0.004 4.551 4.550 -0.006 0.000 0.292 298 Y C 2.648 178.584 175.900 0.061 0.000 1.136 298 Y CA 0.079 58.195 58.100 0.026 0.000 1.227 298 Y CB -0.649 37.864 38.460 0.088 0.000 0.991 298 Y HN -0.001 nan 8.280 nan 0.000 0.545 299 R N 0.671 121.302 120.500 0.220 0.000 2.115 299 R HA -0.136 4.200 4.340 -0.005 0.000 0.230 299 R C 1.736 178.096 176.300 0.099 0.000 1.111 299 R CA 1.462 57.644 56.100 0.137 0.000 0.976 299 R CB 0.015 30.374 30.300 0.098 0.000 0.870 299 R HN 0.402 nan 8.270 nan 0.000 0.445 300 E N 0.133 120.390 120.200 0.095 0.000 2.204 300 E HA -0.149 4.198 4.350 -0.005 0.000 0.194 300 E C 1.910 178.545 176.600 0.059 0.000 0.989 300 E CA 0.968 57.408 56.400 0.067 0.000 0.824 300 E CB 0.002 29.741 29.700 0.064 0.000 0.756 300 E HN 0.418 nan 8.360 nan 0.000 0.477 301 I N 0.045 120.660 120.570 0.074 0.000 2.439 301 I HA -0.086 4.080 4.170 -0.005 0.000 0.251 301 I C 1.512 177.652 176.117 0.038 0.000 1.139 301 I CA 1.030 62.362 61.300 0.054 0.000 1.438 301 I CB -0.075 37.950 38.000 0.041 0.000 1.085 301 I HN 0.322 nan 8.210 nan 0.000 0.427 302 G N 1.482 110.316 108.800 0.056 0.000 2.143 302 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.175 302 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.175 302 G C 0.639 175.576 174.900 0.060 0.000 1.004 302 G CA 0.162 45.282 45.100 0.034 0.000 0.671 302 G HN 0.532 nan 8.290 nan 0.000 0.512 303 I N -1.848 118.798 120.570 0.127 0.000 3.974 303 I HA 0.608 4.774 4.170 -0.005 0.000 0.334 303 I C 0.281 176.581 176.117 0.303 0.000 1.437 303 I CA -0.532 60.889 61.300 0.200 0.000 1.113 303 I CB 0.185 38.299 38.000 0.189 0.000 1.063 303 I HN 0.014 nan 8.210 nan 0.000 0.400 304 L N 2.227 123.593 121.223 0.238 0.000 2.334 304 L HA 0.792 5.129 4.340 -0.005 0.000 0.276 304 L C 0.475 177.370 176.870 0.042 0.000 1.014 304 L CA -0.854 54.044 54.840 0.098 0.000 0.815 304 L CB 1.789 43.879 42.059 0.052 0.000 1.268 304 L HN 0.177 nan 8.230 nan 0.000 0.428 305 A N 1.708 124.338 122.820 -0.318 0.000 2.371 305 A HA 0.242 4.558 4.320 -0.005 0.000 0.257 305 A C -0.297 177.168 177.584 -0.198 0.000 1.089 305 A CA -0.570 51.260 52.037 -0.346 0.000 0.794 305 A CB 0.149 18.676 19.000 -0.789 0.000 1.029 305 A HN 0.703 nan 8.150 nan 0.000 0.488 306 D N 0.787 121.136 120.400 -0.084 0.000 2.472 306 D HA 0.318 4.955 4.640 -0.005 0.000 0.237 306 D C 1.293 177.529 176.300 -0.106 0.000 1.141 306 D CA 2.020 55.979 54.000 -0.068 0.000 0.875 306 D CB 0.501 41.297 40.800 -0.007 0.000 1.192 306 D HN 1.128 nan 8.370 nan 0.000 0.450 307 G N 1.779 110.523 108.800 -0.094 0.000 2.273 307 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.280 307 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.280 307 G C -0.038 174.795 174.900 -0.111 0.000 1.047 307 G CA 0.200 45.281 45.100 -0.032 0.000 0.869 307 G HN 0.484 nan 8.290 nan 0.000 0.502 308 E N -0.765 119.197 120.200 -0.398 0.000 2.331 308 E HA 0.615 4.962 4.350 -0.005 0.000 0.275 308 E C -0.695 175.479 176.600 -0.711 0.000 0.895 308 E CA -0.607 55.583 56.400 -0.351 0.000 0.753 308 E CB 1.823 31.329 29.700 -0.323 0.000 1.216 308 E HN 0.509 nan 8.360 nan 0.000 0.434 309 H N 0.226 119.239 119.070 -0.095 0.000 2.980 309 H HA 0.315 4.867 4.556 -0.006 0.000 0.367 309 H C 0.267 175.570 175.328 -0.041 0.000 1.206 309 H CA -0.624 55.400 56.048 -0.040 0.000 1.126 309 H CB 0.901 30.671 29.762 0.013 0.000 1.838 309 H HN 0.356 nan 8.280 nan 0.000 0.552 310 F N 0.237 120.238 119.950 0.085 0.000 2.146 310 F HA 0.050 4.574 4.527 -0.006 0.000 0.298 310 F C 0.813 176.669 175.800 0.093 0.000 1.096 310 F CA 1.101 59.145 58.000 0.073 0.000 1.275 310 F CB 0.145 39.147 39.000 0.004 0.000 1.008 310 F HN 0.285 nan 8.300 nan 0.000 0.480 311 I N 0.519 121.250 120.570 0.268 0.000 2.287 311 I HA 0.172 4.338 4.170 -0.005 0.000 0.290 311 I C 0.916 177.180 176.117 0.244 0.000 1.069 311 I CA -0.108 61.313 61.300 0.202 0.000 1.237 311 I CB 1.219 39.204 38.000 -0.025 0.000 1.418 311 I HN 0.042 nan 8.210 nan 0.000 0.481 312 R N 4.545 125.253 120.500 0.345 0.000 1.909 312 R HA 0.190 4.527 4.340 -0.005 0.000 0.181 312 R C 1.706 178.246 176.300 0.400 0.000 1.604 312 R CA 0.326 56.593 56.100 0.279 0.000 1.298 312 R CB 0.276 30.625 30.300 0.081 0.000 0.937 312 R HN 0.353 nan 8.270 nan 0.000 0.490 313 K N -0.898 119.581 120.400 0.130 0.000 2.313 313 K HA 0.134 4.451 4.320 -0.005 0.000 0.197 313 K C 0.320 176.453 176.600 -0.778 0.000 1.061 313 K CA 0.868 57.062 56.287 -0.155 0.000 0.980 313 K CB 0.910 33.342 32.500 -0.113 0.000 0.888 313 K HN 0.646 nan 8.250 nan 0.000 0.502 314 G N 3.225 111.695 108.800 -0.550 0.000 2.273 314 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.280 314 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.280 314 G C -0.126 174.602 174.900 -0.287 0.000 1.047 314 G CA 0.637 45.394 45.100 -0.573 0.000 0.869 314 G HN 0.097 nan 8.290 nan 0.000 0.502 315 K N -0.740 119.595 120.400 -0.107 0.000 2.352 315 K HA 0.885 5.202 4.320 -0.005 0.000 0.240 315 K C 0.041 176.718 176.600 0.130 0.000 1.017 315 K CA -0.179 56.095 56.287 -0.021 0.000 0.851 315 K CB 2.132 34.588 32.500 -0.074 0.000 1.261 315 K HN 0.747 nan 8.250 nan 0.000 0.451 316 A N -0.669 122.222 122.820 0.119 0.000 2.350 316 A HA 0.642 4.959 4.320 -0.005 0.000 0.324 316 A C 0.703 178.352 177.584 0.107 0.000 1.118 316 A CA 0.187 52.331 52.037 0.179 0.000 0.783 316 A CB 0.932 20.042 19.000 0.183 0.000 1.236 316 A HN 0.817 nan 8.150 nan 0.000 0.457 317 G N -0.122 108.777 108.800 0.165 0.000 2.199 317 G HA2 -0.291 3.665 3.960 -0.005 0.000 0.254 317 G HA3 -0.291 3.665 3.960 -0.005 0.000 0.254 317 G C 1.050 175.821 174.900 -0.216 0.000 0.982 317 G CA 0.474 45.599 45.100 0.041 0.000 0.632 317 G HN 1.108 nan 8.290 nan 0.000 0.529 318 C N 2.288 121.557 119.300 -0.052 0.000 2.460 318 C HA 0.054 4.510 4.460 -0.005 0.000 0.291 318 C C 2.532 177.530 174.990 0.013 0.000 1.493 318 C CA 0.974 59.959 59.018 -0.055 0.000 1.748 318 C CB -1.933 25.830 27.740 0.039 0.000 1.656 318 C HN 0.788 nan 8.230 nan 0.000 0.576 319 W N 0.994 122.302 121.300 0.013 0.000 2.465 319 W HA -0.028 4.630 4.660 -0.003 0.000 0.268 319 W C 1.783 178.357 176.519 0.092 0.000 1.242 319 W CA 0.151 57.518 57.345 0.036 0.000 1.248 319 W CB -1.116 28.214 29.460 -0.216 0.000 1.118 319 W HN 0.342 nan 8.180 nan 0.000 0.587 320 R N 0.903 120.813 120.500 -0.984 0.000 2.237 320 R HA -0.104 4.232 4.340 -0.005 0.000 0.219 320 R C 0.752 176.877 176.300 -0.292 0.000 1.080 320 R CA 1.636 57.201 56.100 -0.892 0.000 0.995 320 R CB -0.357 29.340 30.300 -1.005 0.000 0.875 320 R HN 0.133 nan 8.270 nan 0.000 0.462 321 D N -1.237 119.058 120.400 -0.175 0.000 2.340 321 D HA -0.033 4.604 4.640 -0.005 0.000 0.220 321 D C 0.427 176.565 176.300 -0.271 0.000 1.039 321 D CA 0.715 54.588 54.000 -0.212 0.000 0.866 321 D CB 0.281 40.918 40.800 -0.272 0.000 0.913 321 D HN 0.234 nan 8.370 nan 0.000 0.523 322 Y N -1.636 118.648 120.300 -0.027 0.000 2.430 322 Y HA 0.281 4.828 4.550 -0.005 0.000 0.254 322 Y C -0.051 175.876 175.900 0.046 0.000 1.088 322 Y CA -0.404 57.638 58.100 -0.096 0.000 1.267 322 Y CB 0.487 38.645 38.460 -0.503 0.000 1.204 322 Y HN -0.203 nan 8.280 nan 0.000 0.515 323 F N 2.346 122.377 119.950 0.135 0.000 2.410 323 F HA 0.297 4.820 4.527 -0.006 0.000 0.349 323 F C 0.285 176.103 175.800 0.030 0.000 1.117 323 F CA -1.962 56.097 58.000 0.099 0.000 1.104 323 F CB 0.489 39.595 39.000 0.177 0.000 1.122 323 F HN 0.018 nan 8.300 nan 0.000 0.483 324 D N 1.756 122.231 120.400 0.124 0.000 2.387 324 D HA 0.105 4.742 4.640 -0.005 0.000 0.251 324 D C 1.034 177.392 176.300 0.096 0.000 1.141 324 D CA -0.507 53.538 54.000 0.074 0.000 0.987 324 D CB 0.519 41.336 40.800 0.027 0.000 1.116 324 D HN 0.477 nan 8.370 nan 0.000 0.491 325 E N 0.784 121.022 120.200 0.064 0.000 2.086 325 E HA -0.385 3.962 4.350 -0.005 0.000 0.205 325 E C 1.513 178.158 176.600 0.074 0.000 1.027 325 E CA 1.902 58.341 56.400 0.064 0.000 0.830 325 E CB -0.677 29.046 29.700 0.039 0.000 0.751 325 E HN 0.855 nan 8.360 nan 0.000 0.456 326 E N 0.849 121.085 120.200 0.060 0.000 2.031 326 E HA -0.189 4.157 4.350 -0.005 0.000 0.193 326 E C 2.367 179.016 176.600 0.081 0.000 0.994 326 E CA 1.412 57.849 56.400 0.062 0.000 0.800 326 E CB -0.162 29.566 29.700 0.047 0.000 0.752 326 E HN 0.249 nan 8.360 nan 0.000 0.447 327 M N 0.452 120.094 119.600 0.069 0.000 2.106 327 M HA -0.167 4.309 4.480 -0.005 0.000 0.259 327 M C 2.405 178.806 176.300 0.170 0.000 1.068 327 M CA 2.058 57.388 55.300 0.050 0.000 1.100 327 M CB -0.323 32.181 32.600 -0.161 0.000 1.351 327 M HN 0.159 nan 8.290 nan 0.000 0.404 328 T N 0.480 115.168 114.554 0.225 0.000 2.684 328 T HA -0.154 4.192 4.350 -0.005 0.000 0.267 328 T C 1.781 176.540 174.700 0.097 0.000 1.036 328 T CA 1.371 63.586 62.100 0.192 0.000 1.148 328 T CB -0.168 68.832 68.868 0.220 0.000 0.863 328 T HN 0.399 nan 8.240 nan 0.000 0.436 329 K N 0.770 121.230 120.400 0.101 0.000 2.057 329 K HA -0.081 4.236 4.320 -0.005 0.000 0.206 329 K C 2.554 179.218 176.600 0.107 0.000 1.050 329 K CA 0.987 57.325 56.287 0.086 0.000 0.935 329 K CB -0.168 32.377 32.500 0.075 0.000 0.715 329 K HN 0.381 nan 8.250 nan 0.000 0.439 330 Q N 0.702 120.578 119.800 0.126 0.000 2.124 330 Q HA -0.161 4.176 4.340 -0.005 0.000 0.202 330 Q C 1.892 178.041 176.000 0.247 0.000 0.977 330 Q CA 1.522 57.421 55.803 0.160 0.000 0.850 330 Q CB -0.046 28.782 28.738 0.150 0.000 0.901 330 Q HN 0.328 nan 8.270 nan 0.000 0.429 331 A N 0.414 123.381 122.820 0.246 0.000 1.970 331 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 331 A C 1.837 179.560 177.584 0.232 0.000 1.170 331 A CA 1.260 53.497 52.037 0.334 0.000 0.645 331 A CB -0.450 18.484 19.000 -0.110 0.000 0.816 331 A HN 0.583 nan 8.150 nan 0.000 0.447 332 E N 0.096 120.351 120.200 0.092 0.000 2.047 332 E HA -0.221 4.126 4.350 -0.005 0.000 0.191 332 E C 2.071 178.727 176.600 0.093 0.000 0.987 332 E CA 1.460 57.890 56.400 0.051 0.000 0.799 332 E CB -0.139 29.581 29.700 0.034 0.000 0.752 332 E HN 0.582 nan 8.360 nan 0.000 0.449 333 K N -0.212 120.267 120.400 0.131 0.000 2.032 333 K HA -0.216 4.100 4.320 -0.005 0.000 0.209 333 K C 2.002 178.707 176.600 0.174 0.000 1.048 333 K CA 1.645 58.008 56.287 0.126 0.000 0.927 333 K CB -0.401 32.180 32.500 0.135 0.000 0.712 333 K HN 0.245 nan 8.250 nan 0.000 0.441 334 W N 1.711 123.054 121.300 0.071 0.000 2.333 334 W HA -0.172 4.485 4.660 -0.004 0.000 0.316 334 W C 1.629 178.167 176.519 0.032 0.000 1.215 334 W CA 1.666 59.071 57.345 0.101 0.000 1.278 334 W CB -0.412 29.181 29.460 0.221 0.000 1.154 334 W HN 0.038 nan 8.180 nan 0.000 0.486 335 I N 0.508 121.076 120.570 -0.003 0.000 2.226 335 I HA -0.317 3.849 4.170 -0.005 0.000 0.245 335 I C 2.404 178.317 176.117 -0.341 0.000 1.100 335 I CA 1.678 62.806 61.300 -0.287 0.000 1.374 335 I CB -0.746 37.227 38.000 -0.045 0.000 1.057 335 I HN -0.098 nan 8.210 nan 0.000 0.413 336 K N 1.317 121.626 120.400 -0.152 0.000 2.020 336 K HA -0.240 4.077 4.320 -0.005 0.000 0.212 336 K C 1.671 178.164 176.600 -0.178 0.000 1.050 336 K CA 2.008 58.221 56.287 -0.123 0.000 0.929 336 K CB -0.273 32.201 32.500 -0.043 0.000 0.714 336 K HN 0.212 nan 8.250 nan 0.000 0.443 337 D N -0.308 119.988 120.400 -0.174 0.000 2.117 337 D HA -0.121 4.516 4.640 -0.005 0.000 0.197 337 D C 1.425 177.545 176.300 -0.300 0.000 0.987 337 D CA 1.312 55.207 54.000 -0.175 0.000 0.829 337 D CB -0.396 40.353 40.800 -0.086 0.000 0.961 337 D HN 0.336 nan 8.370 nan 0.000 0.460 338 N N -0.464 117.893 118.700 -0.572 0.000 2.457 338 N HA 0.064 4.801 4.740 -0.005 0.000 0.180 338 N C 1.307 176.457 175.510 -0.601 0.000 1.050 338 N CA 0.190 52.788 53.050 -0.754 0.000 0.906 338 N CB 0.235 37.760 38.487 -1.603 0.000 0.968 338 N HN 0.133 nan 8.380 nan 0.000 0.445 339 L N -0.110 120.832 121.223 -0.468 0.000 2.607 339 L HA 0.154 4.491 4.340 -0.005 0.000 0.228 339 L C 0.572 177.346 176.870 -0.161 0.000 1.123 339 L CA -0.064 54.614 54.840 -0.269 0.000 0.890 339 L CB 0.070 42.014 42.059 -0.192 0.000 1.103 339 L HN 0.069 nan 8.230 nan 0.000 0.468 340 K N 1.665 121.968 120.400 -0.161 0.000 2.416 340 K HA -0.034 4.283 4.320 -0.005 0.000 0.283 340 K C -0.349 176.207 176.600 -0.075 0.000 1.037 340 K CA 0.130 56.358 56.287 -0.098 0.000 0.995 340 K CB 0.311 32.756 32.500 -0.092 0.000 0.938 340 K HN 0.070 nan 8.250 nan 0.000 0.475 341 D N 2.220 122.592 120.400 -0.046 0.000 2.716 341 D HA -0.142 4.495 4.640 -0.005 0.000 0.239 341 D C -0.888 175.404 176.300 -0.014 0.000 1.125 341 D CA 1.617 55.601 54.000 -0.026 0.000 0.681 341 D CB -1.139 39.645 40.800 -0.027 0.000 1.070 341 D HN 0.819 nan 8.370 nan 0.000 0.432 342 T N -3.061 111.490 114.554 -0.006 0.000 2.830 342 T HA 0.390 4.737 4.350 -0.005 0.000 0.322 342 T C 0.260 174.993 174.700 0.054 0.000 1.501 342 T CA -0.670 61.450 62.100 0.033 0.000 1.036 342 T CB 2.110 70.979 68.868 0.001 0.000 1.379 342 T HN -0.154 nan 8.240 nan 0.000 0.493 343 D N 0.654 121.149 120.400 0.158 0.000 2.349 343 D HA 0.110 4.746 4.640 -0.005 0.000 0.214 343 D C 0.754 177.169 176.300 0.192 0.000 1.063 343 D CA -0.443 53.668 54.000 0.185 0.000 0.847 343 D CB -0.056 40.875 40.800 0.218 0.000 0.933 343 D HN 0.404 nan 8.370 nan 0.000 0.513 344 L N 1.769 122.960 121.223 -0.054 0.000 2.513 344 L HA 0.210 4.547 4.340 -0.005 0.000 0.272 344 L C -0.351 176.309 176.870 -0.351 0.000 1.187 344 L CA 0.493 54.906 54.840 -0.712 0.000 0.895 344 L CB 0.075 41.562 42.059 -0.955 0.000 1.147 344 L HN -0.123 nan 8.230 nan 0.000 0.483 345 R N 4.299 124.566 120.500 -0.387 0.000 2.626 345 R HA 0.326 4.662 4.340 -0.005 0.000 0.274 345 R C -1.565 174.519 176.300 -0.360 0.000 1.031 345 R CA -0.678 55.316 56.100 -0.177 0.000 0.898 345 R CB 1.349 31.599 30.300 -0.084 0.000 1.222 345 R HN 0.493 nan 8.270 nan 0.000 0.455 346 Y N 1.754 121.922 120.300 -0.220 0.000 2.308 346 Y HA 0.254 4.799 4.550 -0.007 0.000 0.329 346 Y C -1.159 174.515 175.900 -0.375 0.000 1.111 346 Y CA -1.839 56.034 58.100 -0.378 0.000 1.179 346 Y CB 0.750 39.161 38.460 -0.081 0.000 1.201 346 Y HN 0.406 nan 8.280 nan 0.000 0.483 347 P HA -0.219 nan 4.420 nan 0.000 0.215 347 P C 0.986 178.249 177.300 -0.061 0.000 1.157 347 P CA 1.927 64.886 63.100 -0.235 0.000 0.874 347 P CB 0.279 31.830 31.700 -0.248 0.000 0.790 348 N N -1.333 117.373 118.700 0.010 0.000 2.457 348 N HA -0.047 4.690 4.740 -0.005 0.000 0.180 348 N C 0.810 176.358 175.510 0.062 0.000 1.050 348 N CA 0.602 53.685 53.050 0.055 0.000 0.906 348 N CB -0.763 37.786 38.487 0.104 0.000 0.968 348 N HN 0.222 nan 8.380 nan 0.000 0.445 349 M N 0.000 119.637 119.600 0.062 0.000 2.572 349 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 349 M CA 0.000 55.331 55.300 0.052 0.000 0.988 349 M CB 0.000 32.633 32.600 0.056 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411