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 3ptx_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 V N 0.995 120.909 119.914 -0.001 0.000 2.626 3 V HA 0.058 4.178 4.120 -0.000 0.000 0.252 3 V C 1.276 177.370 176.094 -0.001 0.000 1.067 3 V CA 1.758 64.057 62.300 -0.001 0.000 1.081 3 V CB -0.163 31.659 31.823 -0.001 0.000 0.686 3 V HN 0.563 nan 8.190 nan 0.000 0.468 4 T N 1.343 115.897 114.554 -0.000 0.000 2.963 4 T HA 0.528 4.878 4.350 -0.000 0.000 0.328 4 T C -0.850 173.850 174.700 -0.000 0.000 1.048 4 T CA -0.293 61.807 62.100 -0.000 0.000 1.033 4 T CB 0.763 69.631 68.868 -0.000 0.000 1.010 4 T HN -0.030 nan 8.240 nan 0.000 0.469 5 V N 6.417 126.331 119.914 -0.000 0.000 2.644 5 V HA 0.668 4.788 4.120 -0.000 0.000 0.295 5 V C 0.091 176.185 176.094 0.000 0.000 1.053 5 V CA -0.631 61.669 62.300 0.000 0.000 0.987 5 V CB 1.542 33.365 31.823 -0.000 0.000 1.006 5 V HN 0.895 nan 8.190 nan 0.000 0.472 6 K N 2.999 123.400 120.400 0.000 0.000 2.469 6 K HA 0.732 5.052 4.320 -0.000 0.000 0.254 6 K C -0.800 175.801 176.600 0.001 0.000 0.939 6 K CA -1.133 55.154 56.287 0.000 0.000 0.812 6 K CB 2.277 34.778 32.500 0.000 0.000 1.301 6 K HN 0.425 nan 8.250 nan 0.000 0.433 7 R N 2.381 122.881 120.500 0.001 0.000 2.543 7 R HA 0.112 4.452 4.340 -0.000 0.000 0.277 7 R C 1.310 177.610 176.300 0.001 0.000 1.074 7 R CA 0.029 56.129 56.100 0.001 0.000 1.076 7 R CB 0.379 30.679 30.300 0.001 0.000 0.993 7 R HN 0.911 nan 8.270 nan 0.000 0.459 8 I N 2.511 123.081 120.570 0.001 0.000 2.333 8 I HA -0.034 4.136 4.170 -0.000 0.000 0.246 8 I C 1.568 177.685 176.117 0.001 0.000 1.106 8 I CA 0.899 62.199 61.300 0.001 0.000 1.411 8 I CB -0.326 37.675 38.000 0.001 0.000 1.082 8 I HN 0.656 nan 8.210 nan 0.000 0.420 9 I N 3.970 124.541 120.570 0.001 0.000 2.142 9 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 9 I C 1.920 178.037 176.117 0.001 0.000 1.078 9 I CA 2.449 63.750 61.300 0.001 0.000 1.343 9 I CB -0.751 37.249 38.000 0.001 0.000 1.046 9 I HN 0.626 nan 8.210 nan 0.000 0.405 10 D N -1.234 119.167 120.400 0.001 0.000 2.354 10 D HA -0.070 4.570 4.640 -0.000 0.000 0.209 10 D C 0.924 177.224 176.300 0.001 0.000 1.015 10 D CA 0.247 54.248 54.000 0.001 0.000 0.867 10 D CB -0.620 40.180 40.800 0.001 0.000 0.933 10 D HN 0.452 nan 8.370 nan 0.000 0.520 11 N N 0.402 119.103 118.700 0.001 0.000 2.758 11 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 11 N C -0.899 174.611 175.510 0.001 0.000 1.076 11 N CA 1.185 54.236 53.050 0.001 0.000 0.696 11 N CB -1.364 37.124 38.487 0.001 0.000 0.979 11 N HN 0.605 nan 8.380 nan 0.000 0.550 12 T N -2.900 111.655 114.554 0.001 0.000 2.928 12 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 12 T C 1.019 175.719 174.700 0.000 0.000 1.008 12 T CA -0.793 61.307 62.100 0.000 0.000 1.057 12 T CB 2.377 71.246 68.868 0.000 0.000 1.018 12 T HN 0.004 nan 8.240 nan 0.000 0.493 13 V N 2.496 122.410 119.914 0.000 0.000 3.319 13 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 13 V C 0.515 176.609 176.094 0.000 0.000 1.094 13 V CA -0.626 61.674 62.300 0.000 0.000 1.106 13 V CB 0.682 32.505 31.823 0.000 0.000 1.099 13 V HN 0.974 nan 8.190 nan 0.000 0.476 14 I N 0.791 121.361 120.570 0.000 0.000 2.775 14 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 14 I C -1.374 174.742 176.117 -0.000 0.000 1.287 14 I CA -0.625 60.675 61.300 -0.000 0.000 1.029 14 I CB 2.289 40.289 38.000 -0.000 0.000 1.282 14 I HN 0.339 nan 8.210 nan 0.000 0.426 15 V N 7.629 127.543 119.914 -0.001 0.000 2.277 15 V HA 0.352 4.472 4.120 -0.000 0.000 0.269 15 V C -2.263 173.830 176.094 -0.001 0.000 1.036 15 V CA -1.504 60.796 62.300 -0.001 0.000 0.821 15 V CB 0.585 32.407 31.823 -0.001 0.000 1.052 15 V HN 0.579 nan 8.190 nan 0.000 0.462 16 P HA 0.207 nan 4.420 nan 0.000 0.264 16 P C -0.434 176.864 177.300 -0.003 0.000 1.229 16 P CA 0.184 63.283 63.100 -0.002 0.000 0.780 16 P CB 0.182 31.881 31.700 -0.002 0.000 0.808 17 K N 3.691 124.090 120.400 -0.003 0.000 2.400 17 K HA 0.873 5.193 4.320 -0.000 0.000 0.246 17 K C -0.689 175.908 176.600 -0.004 0.000 0.995 17 K CA -1.227 55.058 56.287 -0.003 0.000 0.840 17 K CB 2.150 34.648 32.500 -0.003 0.000 1.293 17 K HN 0.308 nan 8.250 nan 0.000 0.445 18 L N -2.354 118.866 121.223 -0.005 0.000 2.518 18 L HA 0.575 4.915 4.340 -0.000 0.000 0.257 18 L C -2.727 174.139 176.870 -0.006 0.000 0.980 18 L CA -2.250 52.586 54.840 -0.006 0.000 0.837 18 L CB 1.141 43.196 42.059 -0.008 0.000 1.410 18 L HN 0.407 nan 8.230 nan 0.000 0.410 19 P HA 0.092 nan 4.420 nan 0.000 0.257 19 P C 0.129 177.425 177.300 -0.006 0.000 1.144 19 P CA 0.479 63.576 63.100 -0.005 0.000 0.761 19 P CB 0.359 32.056 31.700 -0.005 0.000 0.734 20 A N 3.359 126.176 122.820 -0.005 0.000 2.364 20 A HA 0.251 4.571 4.320 -0.000 0.000 0.258 20 A C 0.627 178.207 177.584 -0.006 0.000 1.131 20 A CA 0.138 52.172 52.037 -0.005 0.000 0.800 20 A CB 0.029 19.027 19.000 -0.003 0.000 1.086 20 A HN 0.600 nan 8.150 nan 0.000 0.508 21 N N -1.157 117.539 118.700 -0.006 0.000 2.785 21 N HA 0.241 4.981 4.740 -0.000 0.000 0.224 21 N C -0.210 175.296 175.510 -0.007 0.000 1.448 21 N CA -0.175 52.870 53.050 -0.008 0.000 0.748 21 N CB 0.537 39.017 38.487 -0.011 0.000 1.385 21 N HN 0.583 nan 8.380 nan 0.000 0.538 22 E N 0.418 120.615 120.200 -0.005 0.000 2.029 22 E HA -0.054 4.296 4.350 -0.000 0.000 0.217 22 E C -0.383 176.213 176.600 -0.007 0.000 0.903 22 E CA 1.001 57.399 56.400 -0.004 0.000 1.062 22 E CB -0.089 29.610 29.700 -0.001 0.000 0.908 22 E HN 0.610 nan 8.360 nan 0.000 0.569 23 D N 1.127 121.523 120.400 -0.007 0.000 7.440 23 D HA -0.150 4.490 4.640 -0.000 0.000 0.167 23 D C -2.330 173.960 176.300 -0.017 0.000 1.214 23 D CA -0.054 53.940 54.000 -0.010 0.000 0.876 23 D CB -1.107 39.686 40.800 -0.011 0.000 1.561 23 D HN -0.075 nan 8.370 nan 0.000 0.883 24 P HA 0.064 nan 4.420 nan 0.000 0.271 24 P C 0.349 177.623 177.300 -0.044 0.000 1.238 24 P CA -0.478 62.613 63.100 -0.016 0.000 0.794 24 P CB 0.450 32.154 31.700 0.007 0.000 0.959 25 V N -1.846 118.021 119.914 -0.079 0.000 3.336 25 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 25 V C 0.075 176.080 176.094 -0.148 0.000 1.073 25 V CA -0.357 61.837 62.300 -0.176 0.000 1.074 25 V CB 0.302 31.919 31.823 -0.344 0.000 1.161 25 V HN 0.417 nan 8.190 nan 0.000 0.460 26 E N -0.168 119.902 120.200 -0.217 0.000 2.265 26 E HA 0.464 4.814 4.350 -0.000 0.000 0.262 26 E C -1.898 174.627 176.600 -0.124 0.000 0.889 26 E CA -0.446 55.904 56.400 -0.083 0.000 0.789 26 E CB 1.884 31.573 29.700 -0.018 0.000 1.221 26 E HN 0.688 nan 8.360 nan 0.000 0.414 27 Y N 2.063 122.396 120.300 0.056 0.000 2.307 27 Y HA 0.172 4.722 4.550 0.000 0.000 0.324 27 Y C -1.465 174.513 175.900 0.130 0.000 1.238 27 Y CA -1.925 56.246 58.100 0.118 0.000 1.280 27 Y CB 0.365 38.912 38.460 0.146 0.000 1.248 27 Y HN 0.463 nan 8.280 nan 0.000 0.508 28 P HA -0.280 nan 4.420 nan 0.000 0.210 28 P C 1.294 178.660 177.300 0.110 0.000 1.185 28 P CA 2.676 65.830 63.100 0.089 0.000 0.924 28 P CB -0.059 31.702 31.700 0.102 0.000 0.786 29 A N 0.273 123.234 122.820 0.235 0.000 1.870 29 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 29 A C 1.583 179.390 177.584 0.372 0.000 1.224 29 A CA 2.579 54.876 52.037 0.434 0.000 0.650 29 A CB -1.994 17.358 19.000 0.586 0.000 0.836 29 A HN 0.170 nan 8.150 nan 0.000 0.454 30 D N -2.264 118.318 120.400 0.303 0.000 2.413 30 D HA 0.065 4.705 4.640 -0.000 0.000 0.262 30 D C 0.612 177.039 176.300 0.212 0.000 1.254 30 D CA 0.740 54.874 54.000 0.223 0.000 0.942 30 D CB -0.278 40.636 40.800 0.190 0.000 0.937 30 D HN 0.745 nan 8.370 nan 0.000 0.508 31 Y N -1.434 118.891 120.300 0.042 0.000 2.572 31 Y HA 0.192 4.742 4.550 0.000 0.000 0.274 31 Y C 0.920 176.694 175.900 -0.210 0.000 1.135 31 Y CA -0.125 57.906 58.100 -0.115 0.000 1.230 31 Y CB -0.059 38.259 38.460 -0.237 0.000 1.293 31 Y HN -0.157 nan 8.280 nan 0.000 0.501 32 F N 1.613 121.577 119.950 0.023 0.000 2.816 32 F HA 0.215 4.742 4.527 -0.000 0.000 0.302 32 F C 1.614 177.378 175.800 -0.060 0.000 1.178 32 F CA 0.571 58.525 58.000 -0.075 0.000 1.421 32 F CB -0.035 39.016 39.000 0.085 0.000 1.114 32 F HN -0.016 nan 8.300 nan 0.000 0.573 33 R N -0.275 120.267 120.500 0.070 0.000 2.317 33 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 33 R C 1.229 177.499 176.300 -0.050 0.000 0.914 33 R CA 0.309 56.434 56.100 0.042 0.000 1.060 33 R CB 0.156 30.497 30.300 0.070 0.000 1.015 33 R HN 0.330 nan 8.270 nan 0.000 0.498 34 K N -0.484 119.809 120.400 -0.179 0.000 2.313 34 K HA 0.116 4.436 4.320 -0.000 0.000 0.215 34 K C 0.856 177.308 176.600 -0.246 0.000 1.109 34 K CA 0.292 56.444 56.287 -0.224 0.000 0.895 34 K CB 0.357 32.665 32.500 -0.319 0.000 1.234 34 K HN -0.110 nan 8.250 nan 0.000 0.463 35 S N 0.244 115.687 115.700 -0.429 0.000 2.607 35 S HA 0.386 4.856 4.470 -0.000 0.000 0.303 35 S C -0.383 174.107 174.600 -0.183 0.000 1.086 35 S CA -0.591 57.415 58.200 -0.323 0.000 0.995 35 S CB 1.737 64.685 63.200 -0.420 0.000 1.084 35 S HN 0.055 nan 8.310 nan 0.000 0.507 36 K N 1.270 121.655 120.400 -0.026 0.000 2.514 36 K HA 0.305 4.625 4.320 -0.000 0.000 0.207 36 K C -0.548 176.135 176.600 0.137 0.000 1.035 36 K CA -0.130 56.246 56.287 0.148 0.000 1.113 36 K CB 0.301 32.864 32.500 0.105 0.000 0.846 36 K HN 0.745 nan 8.250 nan 0.000 0.491 37 E N 0.132 120.351 120.200 0.033 0.000 2.343 37 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 37 E C -0.767 175.792 176.600 -0.069 0.000 0.910 37 E CA -1.029 55.367 56.400 -0.007 0.000 0.757 37 E CB 1.096 30.772 29.700 -0.041 0.000 1.218 37 E HN 0.093 nan 8.360 nan 0.000 0.435 38 I N -0.525 119.965 120.570 -0.133 0.000 2.257 38 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 38 I C -2.367 173.653 176.117 -0.162 0.000 1.137 38 I CA -2.390 58.788 61.300 -0.203 0.000 1.255 38 I CB 0.345 38.050 38.000 -0.493 0.000 1.485 38 I HN 0.203 nan 8.210 nan 0.000 0.534 39 P HA -0.008 nan 4.420 nan 0.000 0.260 39 P C -0.503 176.587 177.300 -0.350 0.000 1.207 39 P CA 0.206 63.112 63.100 -0.325 0.000 0.780 39 P CB 1.115 32.567 31.700 -0.413 0.000 0.789 40 L N 5.909 126.973 121.223 -0.264 0.000 2.353 40 L HA 0.272 4.612 4.340 -0.000 0.000 0.269 40 L C -0.219 176.556 176.870 -0.158 0.000 1.085 40 L CA -1.166 53.620 54.840 -0.089 0.000 0.938 40 L CB -0.257 41.864 42.059 0.103 0.000 1.312 40 L HN 0.275 nan 8.230 nan 0.000 0.429 41 Y N 4.620 124.929 120.300 0.014 0.000 2.784 41 Y HA 0.062 4.612 4.550 -0.000 0.000 0.355 41 Y C 0.555 176.432 175.900 -0.039 0.000 1.198 41 Y CA 0.096 58.183 58.100 -0.023 0.000 1.588 41 Y CB -0.304 38.147 38.460 -0.015 0.000 1.220 41 Y HN 0.327 nan 8.280 nan 0.000 0.517 42 I N 4.105 124.662 120.570 -0.021 0.000 2.382 42 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 42 I C -0.120 175.918 176.117 -0.132 0.000 1.002 42 I CA -0.636 60.605 61.300 -0.099 0.000 1.135 42 I CB 1.493 39.328 38.000 -0.275 0.000 1.288 42 I HN 0.647 nan 8.210 nan 0.000 0.448 43 N N 3.104 121.765 118.700 -0.065 0.000 2.187 43 N HA -0.052 4.688 4.740 -0.000 0.000 0.191 43 N C 0.670 176.131 175.510 -0.082 0.000 1.057 43 N CA 1.013 54.027 53.050 -0.059 0.000 0.913 43 N CB -0.588 37.882 38.487 -0.027 0.000 1.089 43 N HN 0.574 nan 8.380 nan 0.000 0.472 44 T N 0.312 114.847 114.554 -0.031 0.000 3.213 44 T HA 0.041 4.391 4.350 -0.000 0.000 0.235 44 T C 0.161 174.832 174.700 -0.048 0.000 0.979 44 T CA -0.029 62.071 62.100 0.000 0.000 1.308 44 T CB -1.165 67.757 68.868 0.090 0.000 1.040 44 T HN 0.069 nan 8.240 nan 0.000 0.664 45 T N 3.574 118.066 114.554 -0.103 0.000 3.928 45 T HA 0.080 4.430 4.350 -0.000 0.000 0.247 45 T C 0.563 175.224 174.700 -0.066 0.000 0.955 45 T CA 0.091 62.112 62.100 -0.132 0.000 0.935 45 T CB -0.442 68.324 68.868 -0.170 0.000 1.180 45 T HN 0.526 nan 8.240 nan 0.000 0.660 46 K N 0.553 120.935 120.400 -0.032 0.000 2.288 46 K HA 0.571 4.891 4.320 -0.000 0.000 0.234 46 K C 0.604 177.186 176.600 -0.031 0.000 1.037 46 K CA -0.717 55.559 56.287 -0.018 0.000 0.914 46 K CB 0.327 32.835 32.500 0.013 0.000 1.197 46 K HN -0.038 nan 8.250 nan 0.000 0.471 47 S N 0.256 115.930 115.700 -0.044 0.000 2.631 47 S HA -0.109 4.361 4.470 -0.000 0.000 0.311 47 S C 0.809 175.365 174.600 -0.074 0.000 1.254 47 S CA -0.035 58.127 58.200 -0.064 0.000 1.039 47 S CB 0.016 63.164 63.200 -0.087 0.000 0.753 47 S HN 0.518 nan 8.310 nan 0.000 0.494 48 L N 5.109 126.303 121.223 -0.048 0.000 2.130 48 L HA 0.172 4.512 4.340 -0.000 0.000 0.200 48 L C 2.467 179.318 176.870 -0.031 0.000 1.075 48 L CA 2.187 57.017 54.840 -0.018 0.000 0.768 48 L CB -1.324 40.731 42.059 -0.007 0.000 0.933 48 L HN 0.796 nan 8.230 nan 0.000 0.451 49 S N -0.233 115.439 115.700 -0.047 0.000 2.393 49 S HA -0.322 4.148 4.470 -0.000 0.000 0.234 49 S C 1.754 176.276 174.600 -0.130 0.000 1.064 49 S CA 2.163 60.325 58.200 -0.062 0.000 1.088 49 S CB -0.616 62.552 63.200 -0.054 0.000 0.939 49 S HN 0.664 nan 8.310 nan 0.000 0.448 50 D N 0.674 120.955 120.400 -0.198 0.000 2.095 50 D HA -0.068 4.572 4.640 -0.000 0.000 0.192 50 D C 2.024 177.949 176.300 -0.624 0.000 0.990 50 D CA 1.446 55.198 54.000 -0.413 0.000 0.836 50 D CB -0.628 39.906 40.800 -0.444 0.000 0.979 50 D HN 0.380 nan 8.370 nan 0.000 0.447 51 L N 0.370 121.309 121.223 -0.473 0.000 2.043 51 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 51 L C 2.586 179.314 176.870 -0.236 0.000 1.075 51 L CA 1.170 55.808 54.840 -0.336 0.000 0.752 51 L CB -0.321 41.738 42.059 -0.001 0.000 0.891 51 L HN 0.067 nan 8.230 nan 0.000 0.432 52 R N 0.008 120.419 120.500 -0.148 0.000 2.117 52 R HA -0.193 4.147 4.340 -0.000 0.000 0.243 52 R C 2.089 178.208 176.300 -0.301 0.000 1.143 52 R CA 1.673 57.568 56.100 -0.342 0.000 0.968 52 R CB -0.432 29.812 30.300 -0.094 0.000 0.863 52 R HN 0.460 nan 8.270 nan 0.000 0.444 53 G N -0.680 108.002 108.800 -0.198 0.000 2.396 53 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.214 53 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.214 53 G C 0.918 175.838 174.900 0.032 0.000 1.166 53 G CA 0.154 45.218 45.100 -0.061 0.000 0.793 53 G HN 0.280 nan 8.290 nan 0.000 0.533 54 Y N 1.196 121.388 120.300 -0.180 0.000 2.384 54 Y HA -0.103 4.447 4.550 -0.000 0.000 0.289 54 Y C 2.888 178.667 175.900 -0.202 0.000 1.152 54 Y CA 0.581 58.526 58.100 -0.257 0.000 1.258 54 Y CB -0.701 37.441 38.460 -0.530 0.000 0.979 54 Y HN 0.195 nan 8.280 nan 0.000 0.549 55 V N -3.433 116.447 119.914 -0.056 0.000 2.795 55 V HA -0.111 4.009 4.120 -0.000 0.000 0.243 55 V C 1.971 178.044 176.094 -0.036 0.000 1.069 55 V CA 0.570 62.822 62.300 -0.080 0.000 1.089 55 V CB -1.340 30.342 31.823 -0.234 0.000 0.756 55 V HN 0.253 nan 8.190 nan 0.000 0.471 56 Y N 1.335 121.515 120.300 -0.199 0.000 2.145 56 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 56 Y C 2.827 178.683 175.900 -0.073 0.000 1.145 56 Y CA 2.307 60.320 58.100 -0.146 0.000 1.148 56 Y CB 0.086 38.462 38.460 -0.140 0.000 0.981 56 Y HN 0.245 nan 8.280 nan 0.000 0.507 57 Q N -0.087 119.640 119.800 -0.121 0.000 2.123 57 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 57 Q C 2.380 178.318 176.000 -0.103 0.000 0.966 57 Q CA 1.492 57.193 55.803 -0.170 0.000 0.845 57 Q CB -0.660 28.037 28.738 -0.068 0.000 0.907 57 Q HN 0.602 nan 8.270 nan 0.000 0.439 58 G N -0.388 108.390 108.800 -0.036 0.000 2.448 58 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 58 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 58 G C 1.192 176.110 174.900 0.030 0.000 1.127 58 G CA 0.578 45.685 45.100 0.011 0.000 0.766 58 G HN 0.301 nan 8.290 nan 0.000 0.552 59 L N -0.652 120.575 121.223 0.006 0.000 2.249 59 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 59 L C 2.052 178.890 176.870 -0.052 0.000 1.090 59 L CA 0.434 55.294 54.840 0.033 0.000 0.802 59 L CB 0.026 42.121 42.059 0.061 0.000 0.947 59 L HN 0.017 nan 8.230 nan 0.000 0.453 60 K N 0.828 121.138 120.400 -0.148 0.000 2.878 60 K HA 0.033 4.353 4.320 -0.000 0.000 0.242 60 K C -0.290 176.248 176.600 -0.102 0.000 0.985 60 K CA 0.031 56.211 56.287 -0.178 0.000 1.168 60 K CB -0.271 32.057 32.500 -0.286 0.000 0.993 60 K HN 0.348 nan 8.250 nan 0.000 0.476 61 S N -4.091 111.578 115.700 -0.051 0.000 2.622 61 S HA 0.186 4.656 4.470 -0.000 0.000 0.275 61 S C 0.658 175.266 174.600 0.014 0.000 1.112 61 S CA -0.789 57.398 58.200 -0.021 0.000 0.837 61 S CB 0.786 63.969 63.200 -0.028 0.000 1.082 61 S HN 0.086 nan 8.310 nan 0.000 0.456 62 G N 0.587 109.397 108.800 0.017 0.000 2.653 62 G HA2 0.087 4.047 3.960 -0.000 0.000 0.212 62 G HA3 0.087 4.047 3.960 -0.000 0.000 0.212 62 G C 0.139 175.070 174.900 0.051 0.000 1.138 62 G CA 0.620 45.739 45.100 0.031 0.000 0.782 62 G HN 1.094 nan 8.290 nan 0.000 0.535 63 N N -0.761 117.972 118.700 0.055 0.000 2.576 63 N HA 0.430 5.170 4.740 -0.000 0.000 0.269 63 N C -1.637 173.933 175.510 0.101 0.000 1.058 63 N CA -0.848 52.246 53.050 0.073 0.000 0.860 63 N CB 2.052 40.565 38.487 0.043 0.000 1.249 63 N HN -0.105 nan 8.380 nan 0.000 0.525 64 V N 1.030 121.044 119.914 0.168 0.000 2.623 64 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 64 V C -0.363 175.869 176.094 0.230 0.000 1.054 64 V CA -0.668 61.753 62.300 0.201 0.000 0.882 64 V CB 1.822 33.781 31.823 0.227 0.000 1.002 64 V HN 0.802 nan 8.190 nan 0.000 0.424 65 S N 4.973 120.791 115.700 0.198 0.000 2.533 65 S HA 0.116 4.586 4.470 -0.000 0.000 0.282 65 S C 1.101 175.721 174.600 0.033 0.000 1.304 65 S CA 0.057 58.308 58.200 0.085 0.000 1.063 65 S CB 0.721 63.862 63.200 -0.099 0.000 0.881 65 S HN 0.820 nan 8.310 nan 0.000 0.493 66 I N 6.385 126.949 120.570 -0.010 0.000 2.151 66 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 66 I C 1.582 177.616 176.117 -0.139 0.000 1.080 66 I CA 1.660 62.834 61.300 -0.210 0.000 1.339 66 I CB -0.585 37.331 38.000 -0.141 0.000 1.039 66 I HN 0.828 nan 8.210 nan 0.000 0.409 67 I N 0.328 120.842 120.570 -0.094 0.000 2.236 67 I HA -0.378 3.792 4.170 -0.000 0.000 0.249 67 I C 2.451 178.549 176.117 -0.031 0.000 1.102 67 I CA 2.083 63.332 61.300 -0.085 0.000 1.365 67 I CB -1.012 36.897 38.000 -0.151 0.000 1.051 67 I HN 0.368 nan 8.210 nan 0.000 0.420 68 H N -0.574 118.502 119.070 0.011 0.000 2.299 68 H HA -0.136 4.420 4.556 -0.000 0.000 0.302 68 H C 2.406 177.764 175.328 0.049 0.000 1.078 68 H CA 1.752 57.835 56.048 0.058 0.000 1.323 68 H CB -0.220 29.593 29.762 0.085 0.000 1.381 68 H HN 0.294 nan 8.280 nan 0.000 0.498 69 V N 0.022 119.985 119.914 0.080 0.000 2.287 69 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 69 V C 1.589 177.745 176.094 0.103 0.000 1.053 69 V CA 2.239 64.544 62.300 0.009 0.000 1.027 69 V CB -0.788 30.804 31.823 -0.384 0.000 0.646 69 V HN 0.460 nan 8.190 nan 0.000 0.447 70 N N 0.780 119.513 118.700 0.056 0.000 2.023 70 N HA -0.249 4.491 4.740 -0.000 0.000 0.200 70 N C 2.048 177.633 175.510 0.125 0.000 1.048 70 N CA 2.398 55.519 53.050 0.119 0.000 0.872 70 N CB -0.424 38.116 38.487 0.088 0.000 1.070 70 N HN 0.568 nan 8.380 nan 0.000 0.441 71 S N -0.162 115.602 115.700 0.106 0.000 2.400 71 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 71 S C 1.662 176.334 174.600 0.120 0.000 1.025 71 S CA 0.945 59.194 58.200 0.082 0.000 0.993 71 S CB -0.451 62.798 63.200 0.082 0.000 0.808 71 S HN 0.425 nan 8.310 nan 0.000 0.478 72 Y N 2.086 122.415 120.300 0.048 0.000 2.145 72 Y HA -0.121 4.429 4.550 0.000 0.000 0.286 72 Y C 1.866 177.787 175.900 0.036 0.000 1.145 72 Y CA 1.321 59.432 58.100 0.017 0.000 1.148 72 Y CB -0.297 38.157 38.460 -0.010 0.000 0.981 72 Y HN 0.130 nan 8.280 nan 0.000 0.507 73 L N -0.981 120.176 121.223 -0.110 0.000 2.017 73 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 73 L C 2.320 179.149 176.870 -0.068 0.000 1.073 73 L CA 1.802 56.555 54.840 -0.144 0.000 0.745 73 L CB -1.064 41.036 42.059 0.068 0.000 0.894 73 L HN 0.286 nan 8.230 nan 0.000 0.432 74 Y N 1.034 121.250 120.300 -0.140 0.000 2.139 74 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 74 Y C 2.348 178.086 175.900 -0.270 0.000 1.179 74 Y CA 1.782 59.672 58.100 -0.350 0.000 1.161 74 Y CB -0.602 37.590 38.460 -0.446 0.000 0.970 74 Y HN 0.122 nan 8.280 nan 0.000 0.511 75 G N -1.065 107.700 108.800 -0.059 0.000 2.404 75 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 75 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 75 G C 1.775 176.559 174.900 -0.193 0.000 1.174 75 G CA 0.850 45.888 45.100 -0.104 0.000 0.780 75 G HN 0.561 nan 8.290 nan 0.000 0.537 76 A N 0.043 122.646 122.820 -0.362 0.000 2.014 76 A HA 0.318 4.638 4.320 -0.000 0.000 0.218 76 A C 1.606 179.125 177.584 -0.109 0.000 1.163 76 A CA 0.452 52.318 52.037 -0.285 0.000 0.652 76 A CB -0.159 18.545 19.000 -0.492 0.000 0.808 76 A HN 0.320 nan 8.150 nan 0.000 0.449 77 L N -0.423 120.749 121.223 -0.086 0.000 2.956 77 L HA 0.290 4.630 4.340 -0.000 0.000 0.232 77 L C -0.111 176.724 176.870 -0.059 0.000 1.291 77 L CA -0.034 54.798 54.840 -0.014 0.000 1.122 77 L CB 0.082 42.185 42.059 0.073 0.000 1.461 77 L HN 0.133 nan 8.230 nan 0.000 0.470 78 K N 0.553 120.880 120.400 -0.121 0.000 2.896 78 K HA 0.070 4.390 4.320 -0.000 0.000 0.210 78 K C -0.063 176.463 176.600 -0.124 0.000 1.116 78 K CA -0.339 55.861 56.287 -0.146 0.000 1.050 78 K CB 0.377 32.781 32.500 -0.159 0.000 0.812 78 K HN 0.252 nan 8.250 nan 0.000 0.462 79 D N 1.223 121.543 120.400 -0.134 0.000 2.483 79 D HA -0.121 4.519 4.640 -0.000 0.000 0.261 79 D C 0.605 176.802 176.300 -0.171 0.000 1.318 79 D CA 0.040 53.978 54.000 -0.104 0.000 1.201 79 D CB 0.128 40.882 40.800 -0.076 0.000 1.127 79 D HN 0.163 nan 8.370 nan 0.000 0.519 80 I N 1.162 121.667 120.570 -0.108 0.000 3.387 80 I HA -0.135 4.035 4.170 -0.000 0.000 0.298 80 I C 0.848 176.931 176.117 -0.056 0.000 1.311 80 I CA 0.096 61.338 61.300 -0.098 0.000 1.318 80 I CB -0.347 37.621 38.000 -0.053 0.000 1.023 80 I HN 0.100 nan 8.210 nan 0.000 0.540 81 R N 0.920 121.404 120.500 -0.027 0.000 2.694 81 R HA 0.502 4.842 4.340 -0.000 0.000 0.268 81 R C 0.379 176.662 176.300 -0.029 0.000 1.061 81 R CA 0.424 56.564 56.100 0.067 0.000 1.133 81 R CB 0.179 30.668 30.300 0.315 0.000 1.020 81 R HN 0.305 nan 8.270 nan 0.000 0.475 82 G N 1.839 110.603 108.800 -0.060 0.000 2.881 82 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.597 82 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.597 82 G C -1.206 173.759 174.900 0.108 0.000 1.188 82 G CA -1.021 43.814 45.100 -0.443 0.000 1.218 82 G HN 0.292 nan 8.290 nan 0.000 0.544 83 K N 2.189 122.798 120.400 0.349 0.000 2.266 83 K HA 0.444 4.764 4.320 -0.000 0.000 0.274 83 K C 1.098 177.882 176.600 0.307 0.000 1.090 83 K CA -0.578 55.877 56.287 0.280 0.000 0.925 83 K CB 0.961 33.553 32.500 0.152 0.000 1.225 83 K HN 0.487 nan 8.250 nan 0.000 0.458 84 L N 5.000 126.399 121.223 0.293 0.000 2.838 84 L HA -0.128 4.212 4.340 -0.000 0.000 0.287 84 L C 1.125 178.004 176.870 0.014 0.000 1.124 84 L CA 0.068 54.970 54.840 0.104 0.000 1.091 84 L CB -0.127 42.036 42.059 0.174 0.000 1.448 84 L HN 0.788 nan 8.230 nan 0.000 0.455 85 D N 2.140 122.504 120.400 -0.061 0.000 2.182 85 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 85 D C 0.844 177.106 176.300 -0.065 0.000 0.986 85 D CA 1.363 55.328 54.000 -0.058 0.000 0.847 85 D CB 0.395 41.141 40.800 -0.090 0.000 0.942 85 D HN 0.500 nan 8.370 nan 0.000 0.467 86 K N -0.144 120.195 120.400 -0.102 0.000 2.415 86 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 86 K C -0.133 176.449 176.600 -0.030 0.000 1.019 86 K CA -0.837 55.401 56.287 -0.082 0.000 1.173 86 K CB 0.585 33.004 32.500 -0.135 0.000 1.602 86 K HN -0.188 nan 8.250 nan 0.000 0.717 87 D N -1.400 118.990 120.400 -0.016 0.000 2.511 87 D HA 0.346 4.986 4.640 -0.000 0.000 0.276 87 D C -1.490 174.897 176.300 0.146 0.000 1.220 87 D CA 0.007 54.039 54.000 0.054 0.000 1.077 87 D CB 0.706 41.530 40.800 0.039 0.000 1.126 87 D HN 0.233 nan 8.370 nan 0.000 0.583 88 W N 0.566 121.828 121.300 -0.064 0.000 3.525 88 W HA 0.340 5.000 4.660 -0.000 0.000 0.299 88 W C -1.643 174.834 176.519 -0.070 0.000 1.127 88 W CA -0.595 56.702 57.345 -0.081 0.000 1.282 88 W CB -0.166 29.244 29.460 -0.084 0.000 0.997 88 W HN 0.165 nan 8.180 nan 0.000 0.358 89 S N 1.707 117.516 115.700 0.182 0.000 2.732 89 S HA 0.861 5.331 4.470 -0.000 0.000 0.293 89 S C -0.969 173.607 174.600 -0.040 0.000 1.159 89 S CA -0.763 57.427 58.200 -0.017 0.000 0.847 89 S CB 2.356 65.551 63.200 -0.008 0.000 1.169 89 S HN 0.365 nan 8.310 nan 0.000 0.501 90 S N -0.114 115.531 115.700 -0.092 0.000 2.551 90 S HA 0.426 4.896 4.470 -0.000 0.000 0.325 90 S C -1.105 173.464 174.600 -0.053 0.000 0.963 90 S CA -0.557 57.569 58.200 -0.124 0.000 0.876 90 S CB -0.621 62.527 63.200 -0.087 0.000 1.132 90 S HN 0.865 nan 8.310 nan 0.000 0.458 91 F N 2.824 122.676 119.950 -0.164 0.000 2.953 91 F HA -0.201 4.326 4.527 -0.000 0.000 0.292 91 F C 1.597 177.268 175.800 -0.215 0.000 0.747 91 F CA 1.377 59.218 58.000 -0.265 0.000 1.222 91 F CB -1.390 37.164 39.000 -0.743 0.000 1.457 91 F HN 1.428 nan 8.300 nan 0.000 0.383 92 G N -0.828 107.962 108.800 -0.017 0.000 2.376 92 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.208 92 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.208 92 G C 0.039 174.941 174.900 0.003 0.000 1.032 92 G CA -0.327 44.778 45.100 0.009 0.000 0.641 92 G HN 0.241 nan 8.290 nan 0.000 0.503 93 I N 3.414 123.978 120.570 -0.009 0.000 2.671 93 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 93 I C 0.443 176.544 176.117 -0.027 0.000 1.148 93 I CA -0.688 60.623 61.300 0.018 0.000 1.386 93 I CB 0.080 38.138 38.000 0.097 0.000 1.406 93 I HN 0.170 nan 8.210 nan 0.000 0.540 94 N N 7.192 125.877 118.700 -0.025 0.000 2.482 94 N HA 0.282 5.022 4.740 -0.000 0.000 0.260 94 N C 0.916 176.363 175.510 -0.105 0.000 1.236 94 N CA -0.030 52.991 53.050 -0.048 0.000 0.938 94 N CB 1.493 39.969 38.487 -0.018 0.000 1.128 94 N HN 0.484 nan 8.380 nan 0.000 0.448 95 I N -1.232 119.239 120.570 -0.164 0.000 4.770 95 I HA 0.280 4.450 4.170 -0.000 0.000 0.327 95 I C 0.631 176.687 176.117 -0.102 0.000 1.271 95 I CA -0.023 61.117 61.300 -0.266 0.000 1.320 95 I CB 0.902 38.443 38.000 -0.765 0.000 1.319 95 I HN 0.538 nan 8.210 nan 0.000 0.462 96 G N 2.127 110.932 108.800 0.009 0.000 2.318 96 G HA2 0.283 4.243 3.960 -0.000 0.000 0.306 96 G HA3 0.283 4.243 3.960 -0.000 0.000 0.306 96 G C -1.451 173.519 174.900 0.115 0.000 1.696 96 G CA -0.776 44.378 45.100 0.090 0.000 0.905 96 G HN -0.089 nan 8.290 nan 0.000 0.700 97 K N 0.780 121.228 120.400 0.079 0.000 2.139 97 K HA 0.790 5.110 4.320 -0.000 0.000 0.243 97 K C 0.656 177.294 176.600 0.063 0.000 0.983 97 K CA 0.040 56.367 56.287 0.067 0.000 0.890 97 K CB 2.017 34.543 32.500 0.042 0.000 1.090 97 K HN 2.041 nan 8.250 nan 0.000 0.445 98 A N 1.064 123.912 122.820 0.047 0.000 2.546 98 A HA -0.035 4.285 4.320 -0.000 0.000 0.295 98 A C 1.093 178.701 177.584 0.040 0.000 1.455 98 A CA 0.776 52.832 52.037 0.033 0.000 0.730 98 A CB -2.432 16.584 19.000 0.027 0.000 1.111 98 A HN 1.391 nan 8.150 nan 0.000 0.411 99 G N -0.522 108.304 108.800 0.044 0.000 2.228 99 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.270 99 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.270 99 G C 0.207 175.152 174.900 0.075 0.000 0.976 99 G CA 1.060 46.192 45.100 0.053 0.000 0.636 99 G HN 1.645 nan 8.290 nan 0.000 0.542 100 D N 0.945 121.394 120.400 0.081 0.000 2.752 100 D HA 0.217 4.857 4.640 -0.000 0.000 0.225 100 D C 0.643 177.017 176.300 0.124 0.000 1.104 100 D CA 1.403 55.458 54.000 0.092 0.000 0.832 100 D CB 0.587 41.446 40.800 0.098 0.000 1.161 100 D HN 0.171 nan 8.370 nan 0.000 0.505 101 T N 4.274 118.887 114.554 0.098 0.000 2.728 101 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 101 T C 0.096 174.852 174.700 0.093 0.000 0.940 101 T CA -0.661 61.500 62.100 0.102 0.000 1.013 101 T CB -0.188 68.721 68.868 0.068 0.000 0.912 101 T HN 0.371 nan 8.240 nan 0.000 0.484 102 I N 1.822 122.463 120.570 0.119 0.000 2.969 102 I HA 0.964 5.134 4.170 -0.000 0.000 0.307 102 I C 0.042 176.198 176.117 0.064 0.000 1.149 102 I CA -1.324 60.037 61.300 0.101 0.000 1.008 102 I CB 2.078 40.174 38.000 0.160 0.000 1.232 102 I HN 0.664 nan 8.210 nan 0.000 0.435 103 G N 2.084 110.875 108.800 -0.015 0.000 2.735 103 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 103 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 103 G C 0.303 174.974 174.900 -0.382 0.000 1.279 103 G CA -0.962 44.004 45.100 -0.223 0.000 1.019 103 G HN 0.745 nan 8.290 nan 0.000 0.497 104 I N -0.746 119.287 120.570 -0.894 0.000 2.953 104 I HA -0.064 4.106 4.170 -0.000 0.000 0.271 104 I C 0.695 176.309 176.117 -0.839 0.000 1.286 104 I CA 1.203 61.844 61.300 -1.098 0.000 1.449 104 I CB -0.179 36.989 38.000 -1.388 0.000 1.086 104 I HN 0.238 nan 8.210 nan 0.000 0.483 105 F N -0.534 119.236 119.950 -0.300 0.000 2.775 105 F HA 0.155 4.682 4.527 -0.000 0.000 0.313 105 F C 0.891 176.612 175.800 -0.132 0.000 1.121 105 F CA -0.441 57.429 58.000 -0.216 0.000 1.206 105 F CB 0.227 39.034 39.000 -0.322 0.000 1.052 105 F HN -0.026 nan 8.300 nan 0.000 0.524 106 D N 1.501 121.896 120.400 -0.007 0.000 2.396 106 D HA 0.057 4.697 4.640 -0.000 0.000 0.255 106 D C 0.270 176.543 176.300 -0.044 0.000 1.224 106 D CA 0.660 54.648 54.000 -0.020 0.000 0.894 106 D CB 0.196 40.971 40.800 -0.042 0.000 0.939 106 D HN 0.254 nan 8.370 nan 0.000 0.506 107 L N -0.240 120.971 121.223 -0.020 0.000 2.892 107 L HA 0.118 4.458 4.340 -0.000 0.000 0.251 107 L C -0.022 176.832 176.870 -0.027 0.000 1.339 107 L CA -0.610 54.200 54.840 -0.050 0.000 0.900 107 L CB 0.615 42.609 42.059 -0.108 0.000 1.246 107 L HN -0.217 nan 8.230 nan 0.000 0.524 108 V N -0.478 119.433 119.914 -0.005 0.000 5.842 108 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 108 V C 0.761 176.832 176.094 -0.039 0.000 0.667 108 V CA 0.966 63.251 62.300 -0.026 0.000 0.844 108 V CB -1.669 30.119 31.823 -0.057 0.000 0.924 108 V HN 0.732 nan 8.190 nan 0.000 0.443 109 S N 3.957 119.661 115.700 0.006 0.000 2.565 109 S HA 0.773 5.243 4.470 -0.000 0.000 0.274 109 S C 0.161 174.685 174.600 -0.127 0.000 1.309 109 S CA -0.510 57.677 58.200 -0.021 0.000 1.043 109 S CB 1.074 64.326 63.200 0.085 0.000 0.939 109 S HN 0.549 nan 8.310 nan 0.000 0.504 110 L N 2.378 123.474 121.223 -0.212 0.000 2.778 110 L HA 0.743 5.083 4.340 -0.000 0.000 0.246 110 L C -0.487 176.291 176.870 -0.152 0.000 1.820 110 L CA -1.060 53.654 54.840 -0.211 0.000 1.986 110 L CB 0.922 42.754 42.059 -0.378 0.000 2.298 110 L HN 0.627 nan 8.230 nan 0.000 0.580 111 K N -0.887 119.487 120.400 -0.043 0.000 2.600 111 K HA 0.556 4.876 4.320 -0.000 0.000 0.262 111 K C -1.190 175.458 176.600 0.079 0.000 0.935 111 K CA -0.091 56.184 56.287 -0.019 0.000 0.866 111 K CB 2.086 34.536 32.500 -0.083 0.000 1.354 111 K HN 0.654 nan 8.250 nan 0.000 0.419 112 A N 3.603 126.464 122.820 0.068 0.000 3.245 112 A HA 0.616 4.936 4.320 -0.000 0.000 0.202 112 A C 0.045 177.629 177.584 0.000 0.000 1.796 112 A CA -0.506 51.564 52.037 0.055 0.000 1.861 112 A CB -0.478 18.542 19.000 0.033 0.000 1.445 112 A HN 0.532 nan 8.150 nan 0.000 0.438 113 L N -1.283 119.927 121.223 -0.022 0.000 2.977 113 L HA 0.366 4.706 4.340 -0.000 0.000 0.175 113 L C 0.578 177.433 176.870 -0.026 0.000 1.360 113 L CA -0.187 54.634 54.840 -0.030 0.000 1.392 113 L CB -0.112 41.920 42.059 -0.045 0.000 2.342 113 L HN 0.582 nan 8.230 nan 0.000 0.524 114 D N -1.064 119.318 120.400 -0.029 0.000 2.531 114 D HA 0.115 4.755 4.640 -0.000 0.000 0.263 114 D C 0.640 176.924 176.300 -0.025 0.000 1.057 114 D CA 0.161 54.147 54.000 -0.022 0.000 0.909 114 D CB 0.019 40.808 40.800 -0.019 0.000 1.236 114 D HN 0.498 nan 8.370 nan 0.000 0.494 115 G N 0.998 109.776 108.800 -0.037 0.000 2.361 115 G HA2 0.477 4.437 3.960 -0.000 0.000 0.260 115 G HA3 0.477 4.437 3.960 -0.000 0.000 0.260 115 G C -0.092 174.765 174.900 -0.071 0.000 1.261 115 G CA -0.131 44.942 45.100 -0.045 0.000 0.897 115 G HN 0.134 nan 8.290 nan 0.000 0.499 116 V N 1.235 121.114 119.914 -0.058 0.000 2.969 116 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 116 V C 0.531 176.614 176.094 -0.020 0.000 1.192 116 V CA -1.044 61.207 62.300 -0.081 0.000 0.962 116 V CB 1.077 32.913 31.823 0.022 0.000 1.045 116 V HN 0.593 nan 8.190 nan 0.000 0.428 117 L N 1.312 122.546 121.223 0.019 0.000 1.946 117 L HA 0.308 4.648 4.340 -0.000 0.000 0.213 117 L C -1.192 175.621 176.870 -0.095 0.000 1.149 117 L CA -0.094 54.753 54.840 0.012 0.000 0.910 117 L CB -1.167 40.921 42.059 0.048 0.000 0.939 117 L HN 0.484 nan 8.230 nan 0.000 0.501 118 P HA -0.015 nan 4.420 nan 0.000 0.269 118 P C -1.178 175.941 177.300 -0.301 0.000 1.211 118 P CA 0.064 62.933 63.100 -0.385 0.000 0.781 118 P CB 0.161 31.450 31.700 -0.685 0.000 0.877 119 D N 0.382 120.705 120.400 -0.128 0.000 2.398 119 D HA 0.066 4.706 4.640 -0.000 0.000 0.264 119 D C 1.934 178.294 176.300 0.099 0.000 1.263 119 D CA -0.003 53.990 54.000 -0.011 0.000 1.037 119 D CB -0.603 40.200 40.800 0.005 0.000 1.101 119 D HN 0.446 nan 8.370 nan 0.000 0.551 120 G N -0.792 108.080 108.800 0.120 0.000 2.888 120 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.231 120 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.231 120 G C 0.440 175.472 174.900 0.220 0.000 1.113 120 G CA 1.284 46.475 45.100 0.152 0.000 0.745 120 G HN 0.370 nan 8.290 nan 0.000 0.647 121 V N -0.734 119.306 119.914 0.211 0.000 2.559 121 V HA 0.352 4.472 4.120 -0.000 0.000 0.289 121 V C 0.856 177.070 176.094 0.201 0.000 1.036 121 V CA 0.031 62.445 62.300 0.190 0.000 0.887 121 V CB 1.442 33.309 31.823 0.074 0.000 1.022 121 V HN 0.278 nan 8.190 nan 0.000 0.442 122 S N 2.847 118.738 115.700 0.319 0.000 2.359 122 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 122 S C 0.436 175.089 174.600 0.089 0.000 1.035 122 S CA 1.925 60.229 58.200 0.173 0.000 1.018 122 S CB -0.024 63.313 63.200 0.228 0.000 0.876 122 S HN 0.912 nan 8.310 nan 0.000 0.448 123 D N -3.344 117.106 120.400 0.083 0.000 2.602 123 D HA 0.361 5.001 4.640 -0.000 0.000 0.215 123 D C -0.100 176.228 176.300 0.047 0.000 1.148 123 D CA 0.218 54.252 54.000 0.057 0.000 0.764 123 D CB 0.462 41.295 40.800 0.055 0.000 2.364 123 D HN 0.009 nan 8.370 nan 0.000 0.484 124 A N 2.020 124.860 122.820 0.032 0.000 2.272 124 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 124 A C 1.970 179.567 177.584 0.022 0.000 1.183 124 A CA 1.889 53.937 52.037 0.018 0.000 0.719 124 A CB -0.722 18.286 19.000 0.014 0.000 0.771 124 A HN 0.660 nan 8.150 nan 0.000 0.484 125 S N 0.107 115.835 115.700 0.047 0.000 2.380 125 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 125 S C 1.218 175.834 174.600 0.027 0.000 1.050 125 S CA 0.815 59.052 58.200 0.061 0.000 1.100 125 S CB -0.450 62.828 63.200 0.130 0.000 0.984 125 S HN 0.474 nan 8.310 nan 0.000 0.434 126 R N 2.849 123.353 120.500 0.006 0.000 2.291 126 R HA 0.289 4.629 4.340 -0.000 0.000 0.333 126 R C 0.508 176.767 176.300 -0.069 0.000 1.082 126 R CA 0.182 56.233 56.100 -0.081 0.000 0.948 126 R CB -0.076 30.124 30.300 -0.166 0.000 1.009 126 R HN 0.571 nan 8.270 nan 0.000 0.460 127 T N 0.336 114.859 114.554 -0.052 0.000 2.667 127 T HA -0.014 4.336 4.350 -0.000 0.000 0.305 127 T C 1.060 175.737 174.700 -0.038 0.000 1.022 127 T CA -0.077 62.005 62.100 -0.029 0.000 0.995 127 T CB 0.453 69.318 68.868 -0.005 0.000 1.026 127 T HN 0.592 nan 8.240 nan 0.000 0.527 128 S N 0.870 116.562 115.700 -0.013 0.000 2.942 128 S HA 0.322 4.792 4.470 -0.000 0.000 0.244 128 S C 0.751 175.360 174.600 0.016 0.000 1.011 128 S CA -0.181 58.014 58.200 -0.009 0.000 1.102 128 S CB -0.645 62.557 63.200 0.003 0.000 0.812 128 S HN 0.846 nan 8.310 nan 0.000 0.486 129 A N 1.469 124.311 122.820 0.038 0.000 2.981 129 A HA 0.307 4.627 4.320 -0.000 0.000 0.280 129 A C 0.799 178.331 177.584 -0.086 0.000 1.797 129 A CA -0.276 51.848 52.037 0.145 0.000 1.456 129 A CB -0.414 18.758 19.000 0.288 0.000 1.057 129 A HN 0.541 nan 8.150 nan 0.000 0.602 130 D N 0.386 120.703 120.400 -0.139 0.000 3.351 130 D HA -0.021 4.619 4.640 -0.000 0.000 0.189 130 D C 1.144 177.339 176.300 -0.176 0.000 1.205 130 D CA 0.294 54.181 54.000 -0.189 0.000 1.458 130 D CB -0.249 40.529 40.800 -0.036 0.000 1.026 130 D HN 0.223 nan 8.370 nan 0.000 0.166 131 D N 0.061 120.458 120.400 -0.006 0.000 2.170 131 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 131 D C 1.745 178.199 176.300 0.257 0.000 1.004 131 D CA 1.675 55.746 54.000 0.120 0.000 0.860 131 D CB 0.123 41.002 40.800 0.130 0.000 0.931 131 D HN 0.114 nan 8.370 nan 0.000 0.448 132 K N -0.124 120.388 120.400 0.186 0.000 2.148 132 K HA -0.207 4.113 4.320 -0.000 0.000 0.213 132 K C 1.985 178.868 176.600 0.472 0.000 1.050 132 K CA 2.063 58.535 56.287 0.308 0.000 0.932 132 K CB -0.797 31.898 32.500 0.324 0.000 0.717 132 K HN 0.648 nan 8.250 nan 0.000 0.462 133 W N -2.529 118.881 121.300 0.183 0.000 5.194 133 W HA 0.174 4.834 4.660 0.000 0.000 0.169 133 W C 1.364 177.908 176.519 0.042 0.000 1.110 133 W CA -0.578 56.832 57.345 0.108 0.000 1.861 133 W CB -0.851 28.656 29.460 0.078 0.000 0.573 133 W HN -0.200 nan 8.180 nan 0.000 1.069 134 L N 3.232 123.956 121.223 -0.832 0.000 2.082 134 L HA -0.206 4.134 4.340 -0.000 0.000 0.223 134 L C -0.480 176.354 176.870 -0.060 0.000 1.086 134 L CA 3.221 57.672 54.840 -0.649 0.000 0.793 134 L CB -2.203 39.313 42.059 -0.904 0.000 0.896 134 L HN -0.091 nan 8.230 nan 0.000 0.441 135 P HA -0.161 nan 4.420 nan 0.000 0.214 135 P C 2.157 179.264 177.300 -0.322 0.000 1.162 135 P CA 0.999 64.017 63.100 -0.137 0.000 0.879 135 P CB -0.083 31.453 31.700 -0.273 0.000 0.786 136 L N -1.238 119.542 121.223 -0.738 0.000 1.965 136 L HA -0.309 4.031 4.340 -0.000 0.000 0.226 136 L C 2.438 179.294 176.870 -0.023 0.000 1.083 136 L CA 2.263 56.803 54.840 -0.499 0.000 0.790 136 L CB -1.194 40.722 42.059 -0.239 0.000 0.898 136 L HN -0.023 nan 8.230 nan 0.000 0.439 137 Y N 0.162 120.475 120.300 0.023 0.000 2.102 137 Y HA -0.353 4.197 4.550 -0.000 0.000 0.280 137 Y C 2.510 178.489 175.900 0.133 0.000 1.178 137 Y CA 2.227 60.398 58.100 0.118 0.000 1.146 137 Y CB -0.320 38.294 38.460 0.257 0.000 0.968 137 Y HN 0.200 nan 8.280 nan 0.000 0.504 138 L N -0.699 120.737 121.223 0.356 0.000 1.994 138 L HA -0.283 4.057 4.340 -0.000 0.000 0.208 138 L C 2.437 179.540 176.870 0.388 0.000 1.071 138 L CA 1.618 56.683 54.840 0.375 0.000 0.745 138 L CB -0.654 41.577 42.059 0.286 0.000 0.892 138 L HN 0.324 nan 8.230 nan 0.000 0.431 139 L N -0.689 120.681 121.223 0.244 0.000 2.046 139 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 139 L C 2.626 179.683 176.870 0.311 0.000 1.077 139 L CA 1.360 56.347 54.840 0.246 0.000 0.747 139 L CB -1.198 40.916 42.059 0.093 0.000 0.896 139 L HN 0.322 nan 8.230 nan 0.000 0.432 140 G N 0.123 109.045 108.800 0.203 0.000 2.479 140 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 140 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 140 G C 1.541 176.537 174.900 0.160 0.000 1.115 140 G CA 0.538 45.760 45.100 0.204 0.000 0.757 140 G HN 0.279 nan 8.290 nan 0.000 0.560 141 L N -0.997 120.297 121.223 0.117 0.000 2.552 141 L HA 0.140 4.480 4.340 -0.000 0.000 0.227 141 L C 2.217 179.336 176.870 0.416 0.000 1.146 141 L CA 0.229 55.075 54.840 0.010 0.000 0.858 141 L CB -0.273 41.531 42.059 -0.424 0.000 0.969 141 L HN 0.388 nan 8.230 nan 0.000 0.451 142 Y N 0.639 121.202 120.300 0.437 0.000 2.163 142 Y HA -0.289 4.261 4.550 -0.000 0.000 0.288 142 Y C 2.905 178.998 175.900 0.320 0.000 1.136 142 Y CA 1.417 59.812 58.100 0.491 0.000 1.147 142 Y CB 0.095 38.805 38.460 0.416 0.000 0.987 142 Y HN 0.018 nan 8.280 nan 0.000 0.509 143 R N -0.061 120.532 120.500 0.154 0.000 2.091 143 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 143 R C 1.909 178.247 176.300 0.063 0.000 1.136 143 R CA 2.024 58.130 56.100 0.010 0.000 0.959 143 R CB -0.514 29.856 30.300 0.117 0.000 0.856 143 R HN 0.351 nan 8.270 nan 0.000 0.437 144 V N 0.056 120.081 119.914 0.185 0.000 2.453 144 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 144 V C 2.365 178.595 176.094 0.227 0.000 1.048 144 V CA 1.889 64.329 62.300 0.234 0.000 1.049 144 V CB -0.792 31.213 31.823 0.302 0.000 0.672 144 V HN 0.657 nan 8.190 nan 0.000 0.457 145 G N -0.108 108.867 108.800 0.292 0.000 2.432 145 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 145 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 145 G C 1.720 176.619 174.900 -0.001 0.000 1.135 145 G CA 0.453 45.610 45.100 0.095 0.000 0.767 145 G HN 0.424 nan 8.290 nan 0.000 0.550 146 R N -0.500 119.987 120.500 -0.022 0.000 2.285 146 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 146 R C 1.361 177.649 176.300 -0.020 0.000 1.068 146 R CA 0.646 56.713 56.100 -0.055 0.000 1.004 146 R CB -0.146 30.065 30.300 -0.148 0.000 0.873 146 R HN 0.323 nan 8.270 nan 0.000 0.467 147 T N -1.312 113.249 114.554 0.011 0.000 2.893 147 T HA 0.168 4.518 4.350 -0.000 0.000 0.279 147 T C 0.544 175.286 174.700 0.070 0.000 0.991 147 T CA -0.438 61.674 62.100 0.020 0.000 0.950 147 T CB 1.436 70.311 68.868 0.012 0.000 1.223 147 T HN -0.053 nan 8.240 nan 0.000 0.585 148 Q N -0.893 118.935 119.800 0.046 0.000 2.106 148 Q HA 0.209 4.549 4.340 -0.000 0.000 0.230 148 Q C -0.108 175.940 176.000 0.079 0.000 0.720 148 Q CA 0.271 56.149 55.803 0.125 0.000 0.899 148 Q CB 0.595 29.364 28.738 0.052 0.000 1.232 148 Q HN 0.613 nan 8.270 nan 0.000 0.461 149 M N -0.176 119.116 119.600 -0.513 0.000 2.849 149 M HA 0.470 4.950 4.480 -0.000 0.000 0.299 149 M C -1.976 173.035 176.300 -2.149 0.000 1.223 149 M CA -2.259 52.545 55.300 -0.827 0.000 0.856 149 M CB -1.062 31.346 32.600 -0.321 0.000 1.680 149 M HN -0.350 nan 8.290 nan 0.000 0.506 150 P HA -0.162 nan 4.420 nan 0.000 0.228 150 P C 1.030 178.118 177.300 -0.353 0.000 1.143 150 P CA 1.295 64.184 63.100 -0.352 0.000 0.771 150 P CB -0.147 31.545 31.700 -0.014 0.000 0.764 151 E N -0.993 118.875 120.200 -0.552 0.000 2.107 151 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 151 E C 1.624 178.147 176.600 -0.128 0.000 0.982 151 E CA 0.867 57.110 56.400 -0.261 0.000 0.809 151 E CB -0.255 29.314 29.700 -0.218 0.000 0.756 151 E HN 0.318 nan 8.360 nan 0.000 0.459 152 Y N 0.119 120.440 120.300 0.035 0.000 2.053 152 Y HA -0.194 4.356 4.550 0.000 0.000 0.277 152 Y C 2.224 178.165 175.900 0.069 0.000 1.159 152 Y CA 1.116 59.248 58.100 0.052 0.000 1.125 152 Y CB -1.190 37.292 38.460 0.036 0.000 0.969 152 Y HN -0.112 nan 8.280 nan 0.000 0.492 153 R N 0.521 121.355 120.500 0.556 0.000 2.148 153 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 153 R C 2.185 178.584 176.300 0.165 0.000 1.088 153 R CA 1.272 57.543 56.100 0.285 0.000 0.985 153 R CB -0.479 29.968 30.300 0.245 0.000 0.880 153 R HN 0.432 nan 8.270 nan 0.000 0.451 154 K N 0.498 120.973 120.400 0.126 0.000 2.026 154 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 154 K C 1.784 178.451 176.600 0.110 0.000 1.048 154 K CA 1.680 58.016 56.287 0.080 0.000 0.929 154 K CB -0.005 32.514 32.500 0.032 0.000 0.713 154 K HN -0.049 nan 8.250 nan 0.000 0.439 155 K N -0.026 120.450 120.400 0.128 0.000 2.025 155 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 155 K C 2.095 178.810 176.600 0.192 0.000 1.049 155 K CA 1.190 57.580 56.287 0.171 0.000 0.933 155 K CB -0.146 32.444 32.500 0.149 0.000 0.714 155 K HN 0.101 nan 8.250 nan 0.000 0.438 156 L N 0.536 121.863 121.223 0.173 0.000 1.994 156 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 156 L C 2.428 179.364 176.870 0.110 0.000 1.071 156 L CA 1.347 56.271 54.840 0.139 0.000 0.745 156 L CB -0.148 42.021 42.059 0.183 0.000 0.892 156 L HN 0.334 nan 8.230 nan 0.000 0.431 157 M N -0.961 118.703 119.600 0.107 0.000 2.337 157 M HA -0.283 4.197 4.480 -0.000 0.000 0.261 157 M C 1.021 177.354 176.300 0.055 0.000 1.067 157 M CA 1.920 57.262 55.300 0.069 0.000 1.074 157 M CB -0.223 32.404 32.600 0.044 0.000 1.395 157 M HN 0.327 nan 8.290 nan 0.000 0.431 158 D N -1.619 118.824 120.400 0.072 0.000 2.431 158 D HA 0.088 4.728 4.640 -0.000 0.000 0.227 158 D C 1.434 177.669 176.300 -0.108 0.000 1.030 158 D CA 0.471 54.505 54.000 0.057 0.000 0.897 158 D CB 0.248 41.139 40.800 0.152 0.000 1.058 158 D HN 0.360 nan 8.370 nan 0.000 0.500 159 G N 0.468 109.189 108.800 -0.131 0.000 3.234 159 G HA2 0.165 4.125 3.960 -0.000 0.000 0.221 159 G HA3 0.165 4.125 3.960 -0.000 0.000 0.221 159 G C 0.806 175.522 174.900 -0.307 0.000 1.229 159 G CA 0.399 45.137 45.100 -0.602 0.000 0.909 159 G HN 0.300 nan 8.290 nan 0.000 0.510 160 L N -3.353 117.791 121.223 -0.132 0.000 3.500 160 L HA 0.356 4.696 4.340 -0.000 0.000 0.320 160 L C 1.427 178.307 176.870 0.016 0.000 1.205 160 L CA 0.941 55.801 54.840 0.032 0.000 1.117 160 L CB -0.018 42.152 42.059 0.184 0.000 1.542 160 L HN -0.043 nan 8.230 nan 0.000 0.622 161 T N -3.893 110.642 114.554 -0.032 0.000 3.122 161 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 161 T C 1.151 175.830 174.700 -0.034 0.000 1.067 161 T CA 0.460 62.548 62.100 -0.018 0.000 0.966 161 T CB -0.675 68.194 68.868 0.002 0.000 1.002 161 T HN 0.417 nan 8.240 nan 0.000 0.542 162 N N 0.679 119.324 118.700 -0.093 0.000 2.392 162 N HA 0.026 4.766 4.740 -0.000 0.000 0.177 162 N C 0.950 176.471 175.510 0.018 0.000 1.066 162 N CA 0.499 53.508 53.050 -0.069 0.000 0.895 162 N CB 0.276 38.623 38.487 -0.234 0.000 0.988 162 N HN 0.471 nan 8.380 nan 0.000 0.457 163 Q N -0.620 119.197 119.800 0.028 0.000 2.360 163 Q HA 0.193 4.533 4.340 -0.000 0.000 0.202 163 Q C 1.000 176.949 176.000 -0.085 0.000 0.915 163 Q CA 0.209 56.045 55.803 0.055 0.000 0.943 163 Q CB -0.033 28.779 28.738 0.122 0.000 1.064 163 Q HN 0.227 nan 8.270 nan 0.000 0.511 164 C N 0.737 120.004 119.300 -0.056 0.000 2.559 164 C HA 0.241 4.701 4.460 -0.000 0.000 0.300 164 C C 0.739 175.713 174.990 -0.026 0.000 1.288 164 C CA -0.686 58.290 59.018 -0.070 0.000 1.699 164 C CB -1.314 26.397 27.740 -0.049 0.000 1.819 164 C HN 0.207 nan 8.230 nan 0.000 0.600 165 K N 1.136 121.541 120.400 0.008 0.000 2.184 165 K HA 0.396 4.716 4.320 -0.000 0.000 0.259 165 K C 0.504 177.132 176.600 0.046 0.000 1.119 165 K CA -0.050 56.260 56.287 0.038 0.000 0.991 165 K CB -0.317 32.224 32.500 0.069 0.000 1.522 165 K HN 0.321 nan 8.250 nan 0.000 0.405 166 M N 2.689 122.302 119.600 0.021 0.000 2.732 166 M HA -0.250 4.230 4.480 -0.000 0.000 0.207 166 M C -0.528 175.781 176.300 0.016 0.000 0.513 166 M CA 0.577 55.892 55.300 0.024 0.000 0.652 166 M CB -1.212 31.414 32.600 0.043 0.000 2.410 166 M HN 0.525 nan 8.290 nan 0.000 0.660 167 I N -1.978 118.565 120.570 -0.046 0.000 4.983 167 I HA 0.070 4.240 4.170 -0.000 0.000 0.346 167 I C 0.595 176.567 176.117 -0.241 0.000 1.261 167 I CA -0.169 61.047 61.300 -0.140 0.000 1.406 167 I CB 0.079 37.929 38.000 -0.250 0.000 1.529 167 I HN 0.319 nan 8.210 nan 0.000 0.524 168 N N 3.179 121.769 118.700 -0.183 0.000 2.828 168 N HA -0.251 4.489 4.740 -0.000 0.000 0.277 168 N C 0.115 175.520 175.510 -0.174 0.000 0.971 168 N CA 0.794 53.752 53.050 -0.153 0.000 0.861 168 N CB -0.869 37.570 38.487 -0.081 0.000 0.925 168 N HN 0.566 nan 8.380 nan 0.000 0.585 169 E N 0.041 120.070 120.200 -0.285 0.000 2.212 169 E HA 0.283 4.633 4.350 -0.000 0.000 0.270 169 E C 0.656 177.143 176.600 -0.188 0.000 0.956 169 E CA -0.729 55.539 56.400 -0.221 0.000 0.825 169 E CB 1.250 30.790 29.700 -0.266 0.000 1.167 169 E HN 0.186 nan 8.360 nan 0.000 0.400 170 Q N 2.111 121.872 119.800 -0.065 0.000 0.609 170 Q HA 0.053 4.393 4.340 -0.000 0.000 0.925 170 Q C 0.120 176.166 176.000 0.077 0.000 0.844 170 Q CA 1.726 57.552 55.803 0.038 0.000 0.889 170 Q CB -0.231 28.581 28.738 0.123 0.000 1.200 170 Q HN 0.622 nan 8.270 nan 0.000 0.128 171 F N -2.209 117.725 119.950 -0.028 0.000 3.064 171 F HA 0.585 5.112 4.527 -0.000 0.000 0.322 171 F C 0.681 176.503 175.800 0.036 0.000 1.463 171 F CA -0.119 57.909 58.000 0.048 0.000 1.044 171 F CB 0.828 39.868 39.000 0.067 0.000 1.743 171 F HN 0.498 nan 8.300 nan 0.000 0.423 172 E N -0.207 119.079 120.200 -1.524 0.000 3.554 172 E HA 0.299 4.649 4.350 -0.000 0.000 0.211 172 E C -2.531 173.529 176.600 -0.900 0.000 1.225 172 E CA -0.380 55.449 56.400 -0.953 0.000 1.019 172 E CB 0.093 29.529 29.700 -0.440 0.000 3.139 172 E HN 0.468 nan 8.360 nan 0.000 0.650 173 P HA 0.055 nan 4.420 nan 0.000 0.282 173 P C 0.254 177.519 177.300 -0.058 0.000 1.286 173 P CA 0.111 63.111 63.100 -0.166 0.000 0.777 173 P CB 0.796 32.497 31.700 0.001 0.000 1.184 174 L N 0.001 121.254 121.223 0.049 0.000 2.228 174 L HA 0.118 4.458 4.340 -0.000 0.000 0.196 174 L C 1.462 178.421 176.870 0.148 0.000 1.162 174 L CA 0.878 55.789 54.840 0.118 0.000 0.801 174 L CB -1.569 40.527 42.059 0.061 0.000 0.983 174 L HN 0.144 nan 8.230 nan 0.000 0.471 175 V N 2.350 122.313 119.914 0.082 0.000 2.694 175 V HA -0.008 4.112 4.120 -0.000 0.000 0.306 175 V C -1.161 174.963 176.094 0.051 0.000 1.054 175 V CA -0.956 61.369 62.300 0.041 0.000 1.161 175 V CB 0.916 32.736 31.823 -0.006 0.000 0.916 175 V HN 0.207 nan 8.190 nan 0.000 0.490 176 P HA -0.056 nan 4.420 nan 0.000 0.205 176 P C 0.514 177.752 177.300 -0.103 0.000 1.181 176 P CA 1.324 64.396 63.100 -0.046 0.000 0.933 176 P CB 0.283 31.894 31.700 -0.148 0.000 0.775 177 E N -4.313 115.749 120.200 -0.230 0.000 3.240 177 E HA 0.432 4.782 4.350 -0.000 0.000 0.103 177 E C -0.174 176.287 176.600 -0.232 0.000 1.246 177 E CA 0.199 56.445 56.400 -0.258 0.000 0.790 177 E CB 0.668 30.185 29.700 -0.304 0.000 2.027 177 E HN 0.212 nan 8.360 nan 0.000 0.511 178 G N 1.025 109.700 108.800 -0.210 0.000 2.164 178 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.154 178 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.154 178 G C -0.104 174.720 174.900 -0.127 0.000 1.014 178 G CA 0.126 45.142 45.100 -0.140 0.000 0.683 178 G HN 0.260 nan 8.290 nan 0.000 0.500 179 R N -0.301 120.109 120.500 -0.151 0.000 2.965 179 R HA -0.236 4.104 4.340 -0.000 0.000 0.245 179 R C 0.711 176.893 176.300 -0.198 0.000 0.861 179 R CA 1.693 57.690 56.100 -0.172 0.000 0.614 179 R CB -1.063 29.188 30.300 -0.081 0.000 1.229 179 R HN 0.723 nan 8.270 nan 0.000 0.503 180 D N -1.145 119.079 120.400 -0.294 0.000 1.979 180 D HA -0.004 4.636 4.640 -0.000 0.000 0.399 180 D C 1.061 177.175 176.300 -0.310 0.000 1.016 180 D CA 0.101 53.953 54.000 -0.247 0.000 0.928 180 D CB -0.077 40.626 40.800 -0.162 0.000 1.739 180 D HN 0.187 nan 8.370 nan 0.000 0.537 181 I N 0.548 120.853 120.570 -0.443 0.000 2.493 181 I HA 0.096 4.266 4.170 -0.000 0.000 0.254 181 I C 1.027 176.968 176.117 -0.294 0.000 1.160 181 I CA 1.140 62.246 61.300 -0.322 0.000 1.445 181 I CB -0.473 37.401 38.000 -0.210 0.000 1.086 181 I HN 0.314 nan 8.210 nan 0.000 0.433 182 F N -2.882 116.804 119.950 -0.440 0.000 3.266 182 F HA 0.293 4.820 4.527 -0.000 0.000 0.360 182 F C 0.143 175.485 175.800 -0.763 0.000 1.242 182 F CA -1.108 56.311 58.000 -0.969 0.000 0.887 182 F CB -1.446 36.675 39.000 -1.465 0.000 1.656 182 F HN -0.147 nan 8.300 nan 0.000 0.491 183 D N 1.199 121.167 120.400 -0.719 0.000 2.332 183 D HA 0.130 4.770 4.640 -0.000 0.000 0.244 183 D C 1.717 177.951 176.300 -0.111 0.000 1.136 183 D CA 0.611 54.396 54.000 -0.359 0.000 0.884 183 D CB 0.480 41.053 40.800 -0.378 0.000 0.906 183 D HN 0.348 nan 8.370 nan 0.000 0.520 184 V N -0.531 119.325 119.914 -0.098 0.000 3.523 184 V HA -0.026 4.094 4.120 -0.000 0.000 0.255 184 V C 1.382 177.623 176.094 0.245 0.000 1.226 184 V CA 0.032 62.369 62.300 0.061 0.000 1.092 184 V CB -0.216 31.636 31.823 0.048 0.000 0.817 184 V HN 0.303 nan 8.190 nan 0.000 0.458 185 W N 1.691 123.004 121.300 0.021 0.000 2.331 185 W HA -0.109 4.551 4.660 0.000 0.000 0.291 185 W C 2.396 179.001 176.519 0.143 0.000 1.214 185 W CA 1.158 58.432 57.345 -0.119 0.000 1.228 185 W CB -1.649 27.510 29.460 -0.502 0.000 1.135 185 W HN 0.342 nan 8.180 nan 0.000 0.537 186 G N 0.349 109.449 108.800 0.499 0.000 2.491 186 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 186 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 186 G C 1.396 176.499 174.900 0.337 0.000 1.180 186 G CA 1.348 46.748 45.100 0.500 0.000 0.774 186 G HN 0.362 nan 8.290 nan 0.000 0.562 187 N N 0.375 119.219 118.700 0.240 0.000 2.635 187 N HA -0.044 4.696 4.740 -0.000 0.000 0.191 187 N C 0.136 175.747 175.510 0.168 0.000 1.155 187 N CA 0.149 53.301 53.050 0.171 0.000 0.927 187 N CB 0.091 38.651 38.487 0.121 0.000 0.976 187 N HN 0.196 nan 8.380 nan 0.000 0.448 188 D N -0.307 120.224 120.400 0.218 0.000 2.411 188 D HA 0.002 4.641 4.640 -0.000 0.000 0.225 188 D C 0.735 177.147 176.300 0.187 0.000 1.156 188 D CA -0.040 54.072 54.000 0.187 0.000 0.874 188 D CB 1.090 42.000 40.800 0.183 0.000 1.034 188 D HN 0.079 nan 8.370 nan 0.000 0.502 189 S N 4.184 119.967 115.700 0.138 0.000 2.389 189 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 189 S C 1.351 176.041 174.600 0.150 0.000 1.052 189 S CA 1.514 59.792 58.200 0.130 0.000 1.053 189 S CB 0.040 63.307 63.200 0.112 0.000 0.886 189 S HN 0.535 nan 8.310 nan 0.000 0.456 190 N N -0.653 118.148 118.700 0.168 0.000 2.368 190 N HA 0.038 4.778 4.740 -0.000 0.000 0.176 190 N C 1.402 177.008 175.510 0.160 0.000 1.021 190 N CA 0.973 54.129 53.050 0.177 0.000 0.888 190 N CB -0.661 37.937 38.487 0.186 0.000 0.995 190 N HN 0.659 nan 8.380 nan 0.000 0.437 191 Y N 2.514 122.831 120.300 0.028 0.000 2.049 191 Y HA -0.302 4.248 4.550 0.000 0.000 0.277 191 Y C 2.721 178.573 175.900 -0.081 0.000 1.143 191 Y CA 2.697 60.782 58.100 -0.023 0.000 1.115 191 Y CB -0.641 37.806 38.460 -0.021 0.000 0.975 191 Y HN 0.157 nan 8.280 nan 0.000 0.487 192 T N -1.242 113.247 114.554 -0.110 0.000 2.649 192 T HA -0.330 4.020 4.350 -0.000 0.000 0.268 192 T C 1.752 176.265 174.700 -0.312 0.000 1.036 192 T CA 2.171 64.073 62.100 -0.331 0.000 1.157 192 T CB -0.664 68.141 68.868 -0.106 0.000 0.861 192 T HN 0.380 nan 8.240 nan 0.000 0.445 193 K N 0.672 121.024 120.400 -0.080 0.000 2.103 193 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 193 K C 2.313 178.952 176.600 0.065 0.000 1.048 193 K CA 1.698 58.041 56.287 0.094 0.000 0.930 193 K CB -0.457 32.193 32.500 0.250 0.000 0.716 193 K HN 0.493 nan 8.250 nan 0.000 0.444 194 I N 0.424 120.968 120.570 -0.044 0.000 2.163 194 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 194 I C 2.437 178.411 176.117 -0.239 0.000 1.081 194 I CA 1.028 62.293 61.300 -0.058 0.000 1.353 194 I CB -0.584 37.412 38.000 -0.006 0.000 1.054 194 I HN 0.027 nan 8.210 nan 0.000 0.407 195 V N 0.397 120.049 119.914 -0.437 0.000 2.343 195 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 195 V C 2.602 178.488 176.094 -0.347 0.000 1.051 195 V CA 1.805 63.873 62.300 -0.386 0.000 1.036 195 V CB -1.211 30.283 31.823 -0.549 0.000 0.654 195 V HN 0.338 nan 8.190 nan 0.000 0.451 196 A N 0.711 123.216 122.820 -0.524 0.000 1.908 196 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 196 A C 2.542 179.678 177.584 -0.747 0.000 1.181 196 A CA 2.838 54.341 52.037 -0.891 0.000 0.627 196 A CB -1.225 16.814 19.000 -1.602 0.000 0.818 196 A HN 1.110 nan 8.150 nan 0.000 0.445 197 A N -0.787 121.902 122.820 -0.218 0.000 1.898 197 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 197 A C 2.213 179.717 177.584 -0.132 0.000 1.181 197 A CA 1.598 53.657 52.037 0.035 0.000 0.620 197 A CB -0.898 18.064 19.000 -0.064 0.000 0.819 197 A HN 0.389 nan 8.150 nan 0.000 0.442 198 V N 0.408 120.218 119.914 -0.174 0.000 2.392 198 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 198 V C 2.263 178.486 176.094 0.215 0.000 1.059 198 V CA 2.592 64.882 62.300 -0.018 0.000 1.051 198 V CB -0.753 31.127 31.823 0.094 0.000 0.658 198 V HN 0.714 nan 8.190 nan 0.000 0.455 199 D N -0.638 119.822 120.400 0.100 0.000 2.085 199 D HA -0.207 4.433 4.640 -0.000 0.000 0.199 199 D C 2.199 178.636 176.300 0.229 0.000 0.981 199 D CA 1.590 55.712 54.000 0.204 0.000 0.834 199 D CB -0.192 40.696 40.800 0.148 0.000 0.992 199 D HN 0.321 nan 8.370 nan 0.000 0.457 200 M N -0.687 118.881 119.600 -0.053 0.000 2.192 200 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 200 M C 1.585 178.120 176.300 0.391 0.000 1.071 200 M CA 1.363 56.751 55.300 0.147 0.000 1.082 200 M CB -0.194 32.393 32.600 -0.021 0.000 1.373 200 M HN 0.216 nan 8.290 nan 0.000 0.408 201 F N 0.065 120.106 119.950 0.151 0.000 2.094 201 F HA 0.005 4.532 4.527 -0.000 0.000 0.291 201 F C 1.412 177.301 175.800 0.149 0.000 1.109 201 F CA 1.523 59.609 58.000 0.143 0.000 1.221 201 F CB -0.628 38.218 39.000 -0.258 0.000 1.014 201 F HN 0.062 nan 8.300 nan 0.000 0.473 202 F N -0.261 119.920 119.950 0.385 0.000 2.365 202 F HA -0.142 4.385 4.527 0.000 0.000 0.300 202 F C 2.446 178.323 175.800 0.128 0.000 1.090 202 F CA 1.270 59.398 58.000 0.214 0.000 1.408 202 F CB -0.633 38.532 39.000 0.274 0.000 1.060 202 F HN 0.213 nan 8.300 nan 0.000 0.534 203 H N 0.151 119.363 119.070 0.236 0.000 2.387 203 H HA -0.217 4.339 4.556 -0.000 0.000 0.299 203 H C 2.086 177.384 175.328 -0.050 0.000 1.090 203 H CA 2.064 58.186 56.048 0.124 0.000 1.332 203 H CB -0.057 29.805 29.762 0.167 0.000 1.386 203 H HN 0.238 nan 8.280 nan 0.000 0.516 204 M N -0.466 118.970 119.600 -0.273 0.000 2.160 204 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 204 M C 0.037 175.888 176.300 -0.747 0.000 1.073 204 M CA 1.429 56.303 55.300 -0.710 0.000 1.142 204 M CB -0.081 31.868 32.600 -1.084 0.000 1.358 204 M HN 0.125 nan 8.290 nan 0.000 0.422 205 F N 1.279 120.946 119.950 -0.472 0.000 2.560 205 F HA 0.324 4.851 4.527 -0.000 0.000 0.338 205 F C 0.990 176.764 175.800 -0.043 0.000 1.201 205 F CA -0.474 57.348 58.000 -0.296 0.000 1.291 205 F CB -0.384 38.364 39.000 -0.419 0.000 1.627 205 F HN 0.105 nan 8.300 nan 0.000 0.588 206 K N 0.420 120.823 120.400 0.005 0.000 2.211 206 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 206 K C 1.482 178.149 176.600 0.110 0.000 1.047 206 K CA 1.193 57.515 56.287 0.057 0.000 0.935 206 K CB -0.004 32.469 32.500 -0.046 0.000 0.728 206 K HN 0.386 nan 8.250 nan 0.000 0.452 207 K N 0.197 120.662 120.400 0.107 0.000 2.444 207 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 207 K C 0.352 177.032 176.600 0.134 0.000 1.024 207 K CA -0.115 56.226 56.287 0.090 0.000 1.077 207 K CB 0.087 32.612 32.500 0.042 0.000 0.833 207 K HN 0.242 nan 8.250 nan 0.000 0.517 208 H N 2.180 121.342 119.070 0.152 0.000 2.929 208 H HA -0.069 4.487 4.556 -0.000 0.000 0.358 208 H C 0.811 176.171 175.328 0.053 0.000 1.111 208 H CA 1.053 57.205 56.048 0.174 0.000 1.409 208 H CB 0.990 31.002 29.762 0.417 0.000 1.373 208 H HN 0.268 nan 8.280 nan 0.000 0.610 209 E N 2.023 122.104 120.200 -0.198 0.000 2.058 209 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 209 E C 1.792 178.374 176.600 -0.030 0.000 0.997 209 E CA 1.541 57.888 56.400 -0.088 0.000 0.801 209 E CB -0.291 29.320 29.700 -0.149 0.000 0.746 209 E HN 0.364 nan 8.360 nan 0.000 0.450 210 C N 1.095 120.460 119.300 0.108 0.000 2.573 210 C HA 0.401 4.861 4.460 -0.000 0.000 0.273 210 C C 2.405 176.726 174.990 -1.115 0.000 1.346 210 C CA -0.026 58.690 59.018 -0.504 0.000 1.702 210 C CB -1.400 26.003 27.740 -0.562 0.000 1.751 210 C HN 0.555 nan 8.230 nan 0.000 0.583 211 A N 1.464 123.852 122.820 -0.721 0.000 2.178 211 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 211 A C 2.192 179.531 177.584 -0.408 0.000 1.157 211 A CA 1.718 53.228 52.037 -0.878 0.000 0.689 211 A CB -0.476 18.475 19.000 -0.081 0.000 0.787 211 A HN 0.702 nan 8.150 nan 0.000 0.465 212 S N -0.890 114.674 115.700 -0.227 0.000 2.500 212 S HA -0.092 4.378 4.470 -0.000 0.000 0.239 212 S C 1.538 176.283 174.600 0.242 0.000 0.989 212 S CA 0.799 59.030 58.200 0.051 0.000 0.951 212 S CB -0.952 62.312 63.200 0.106 0.000 0.759 212 S HN 0.617 nan 8.310 nan 0.000 0.523 213 F N 1.820 121.674 119.950 -0.161 0.000 2.365 213 F HA 0.073 4.601 4.527 0.000 0.000 0.300 213 F C 2.654 178.508 175.800 0.090 0.000 1.090 213 F CA 0.083 58.064 58.000 -0.032 0.000 1.408 213 F CB -0.104 38.837 39.000 -0.099 0.000 1.060 213 F HN 0.160 nan 8.300 nan 0.000 0.534 214 R N -0.291 120.365 120.500 0.260 0.000 2.377 214 R HA -0.200 4.140 4.340 -0.000 0.000 0.207 214 R C 1.705 178.149 176.300 0.239 0.000 1.075 214 R CA 0.604 56.860 56.100 0.260 0.000 1.035 214 R CB -0.740 29.699 30.300 0.232 0.000 0.857 214 R HN 0.449 nan 8.270 nan 0.000 0.475 215 Y N 0.410 120.803 120.300 0.156 0.000 2.114 215 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 215 Y C 2.172 178.148 175.900 0.127 0.000 1.165 215 Y CA 2.023 60.200 58.100 0.128 0.000 1.148 215 Y CB -0.219 38.311 38.460 0.117 0.000 0.972 215 Y HN 0.032 nan 8.280 nan 0.000 0.504 216 G N -2.731 106.303 108.800 0.390 0.000 2.709 216 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.208 216 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.208 216 G C 1.455 176.517 174.900 0.271 0.000 1.129 216 G CA 0.608 45.895 45.100 0.312 0.000 0.793 216 G HN 0.351 nan 8.290 nan 0.000 0.524 217 T N 0.729 115.439 114.554 0.260 0.000 3.113 217 T HA 0.096 4.446 4.350 -0.000 0.000 0.263 217 T C 2.009 176.851 174.700 0.236 0.000 1.143 217 T CA 0.392 62.638 62.100 0.243 0.000 1.090 217 T CB -0.200 68.790 68.868 0.202 0.000 0.922 217 T HN 0.303 nan 8.240 nan 0.000 0.521 218 I N 1.032 121.714 120.570 0.186 0.000 2.406 218 I HA -0.038 4.132 4.170 -0.000 0.000 0.249 218 I C 1.973 178.168 176.117 0.130 0.000 1.122 218 I CA 0.864 62.252 61.300 0.147 0.000 1.431 218 I CB 0.096 38.142 38.000 0.076 0.000 1.087 218 I HN 0.151 nan 8.210 nan 0.000 0.424 219 V N -1.518 118.460 119.914 0.107 0.000 3.488 219 V HA -0.086 4.034 4.120 -0.000 0.000 0.273 219 V C 1.984 178.168 176.094 0.149 0.000 1.209 219 V CA 1.459 63.803 62.300 0.073 0.000 1.179 219 V CB -1.064 30.746 31.823 -0.021 0.000 0.842 219 V HN 0.451 nan 8.190 nan 0.000 0.515 220 S N 0.720 116.576 115.700 0.261 0.000 2.439 220 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 220 S C 1.398 176.076 174.600 0.130 0.000 1.029 220 S CA -0.052 58.337 58.200 0.315 0.000 0.946 220 S CB -0.265 63.135 63.200 0.333 0.000 0.797 220 S HN 0.788 nan 8.310 nan 0.000 0.504 221 R N 0.313 120.826 120.500 0.023 0.000 2.421 221 R HA 0.127 4.467 4.340 -0.000 0.000 0.305 221 R C -0.755 175.360 176.300 -0.309 0.000 1.039 221 R CA 0.176 55.965 56.100 -0.519 0.000 1.003 221 R CB -0.800 29.260 30.300 -0.400 0.000 0.959 221 R HN 0.403 nan 8.270 nan 0.000 0.427 222 F N 1.388 121.156 119.950 -0.304 0.000 3.067 222 F HA -0.307 4.219 4.527 -0.000 0.000 0.279 222 F C 0.415 176.186 175.800 -0.049 0.000 0.945 222 F CA 0.876 58.787 58.000 -0.148 0.000 0.948 222 F CB -0.882 38.047 39.000 -0.118 0.000 0.898 222 F HN 0.598 nan 8.300 nan 0.000 0.746 223 K N 1.504 121.946 120.400 0.070 0.000 2.416 223 K HA 0.118 4.438 4.320 -0.000 0.000 0.283 223 K C 0.589 177.258 176.600 0.115 0.000 1.037 223 K CA 0.500 56.848 56.287 0.102 0.000 0.995 223 K CB 0.399 32.974 32.500 0.124 0.000 0.938 223 K HN 0.324 nan 8.250 nan 0.000 0.475 224 D N 2.052 122.515 120.400 0.106 0.000 3.091 224 D HA -0.142 4.498 4.640 -0.000 0.000 0.216 224 D C -0.887 175.502 176.300 0.148 0.000 1.129 224 D CA 0.848 54.908 54.000 0.100 0.000 0.913 224 D CB -1.751 39.101 40.800 0.087 0.000 1.101 224 D HN 0.525 nan 8.370 nan 0.000 0.426 225 C N 0.111 119.518 119.300 0.179 0.000 2.814 225 C HA 0.725 5.185 4.460 -0.000 0.000 0.242 225 C C 2.021 177.103 174.990 0.154 0.000 1.704 225 C CA -0.199 58.955 59.018 0.226 0.000 1.608 225 C CB -0.410 27.488 27.740 0.264 0.000 2.939 225 C HN 0.511 nan 8.230 nan 0.000 0.512 226 A N 1.153 124.048 122.820 0.125 0.000 1.897 226 A HA 0.146 4.466 4.320 -0.000 0.000 0.215 226 A C 2.312 180.060 177.584 0.273 0.000 1.181 226 A CA 1.887 54.005 52.037 0.135 0.000 0.620 226 A CB -0.441 18.570 19.000 0.018 0.000 0.821 226 A HN 0.688 nan 8.150 nan 0.000 0.443 227 A N -0.396 122.601 122.820 0.295 0.000 1.930 227 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 227 A C 2.122 179.934 177.584 0.381 0.000 1.175 227 A CA 1.342 53.674 52.037 0.491 0.000 0.627 227 A CB -0.550 18.664 19.000 0.357 0.000 0.815 227 A HN 0.460 nan 8.150 nan 0.000 0.443 228 L N -0.803 120.557 121.223 0.228 0.000 2.079 228 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 228 L C 2.642 179.607 176.870 0.159 0.000 1.081 228 L CA 1.927 56.868 54.840 0.168 0.000 0.752 228 L CB -0.565 41.520 42.059 0.043 0.000 0.896 228 L HN 0.461 nan 8.230 nan 0.000 0.433 229 A N -1.337 121.549 122.820 0.110 0.000 2.081 229 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 229 A C 2.143 179.829 177.584 0.169 0.000 1.158 229 A CA 1.121 53.180 52.037 0.036 0.000 0.724 229 A CB -0.440 18.540 19.000 -0.034 0.000 0.826 229 A HN 0.530 nan 8.150 nan 0.000 0.463 230 T N -3.397 111.348 114.554 0.318 0.000 3.067 230 T HA -0.034 4.316 4.350 -0.000 0.000 0.261 230 T C 1.563 176.538 174.700 0.458 0.000 1.110 230 T CA 1.023 63.325 62.100 0.336 0.000 1.113 230 T CB -0.450 68.587 68.868 0.280 0.000 0.917 230 T HN 0.232 nan 8.240 nan 0.000 0.499 231 F N 3.033 123.257 119.950 0.457 0.000 2.051 231 F HA 0.206 4.733 4.527 -0.000 0.000 0.296 231 F C 2.442 178.382 175.800 0.233 0.000 1.122 231 F CA 1.217 59.515 58.000 0.496 0.000 1.201 231 F CB -1.093 38.151 39.000 0.408 0.000 0.978 231 F HN 0.233 nan 8.300 nan 0.000 0.472 232 G N -1.595 107.151 108.800 -0.091 0.000 2.485 232 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.221 232 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.221 232 G C 1.512 176.344 174.900 -0.114 0.000 1.115 232 G CA 1.327 46.273 45.100 -0.256 0.000 0.751 232 G HN 0.600 nan 8.290 nan 0.000 0.567 233 H N -0.293 118.721 119.070 -0.093 0.000 2.384 233 H HA 0.133 4.689 4.556 0.000 0.000 0.300 233 H C 2.296 177.546 175.328 -0.129 0.000 1.057 233 H CA 0.969 56.960 56.048 -0.095 0.000 1.370 233 H CB -0.323 29.402 29.762 -0.062 0.000 1.417 233 H HN 0.149 nan 8.280 nan 0.000 0.527 234 L N 0.408 121.480 121.223 -0.252 0.000 1.990 234 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 234 L C 2.404 179.094 176.870 -0.299 0.000 1.072 234 L CA 1.988 56.618 54.840 -0.350 0.000 0.755 234 L CB -1.273 40.683 42.059 -0.172 0.000 0.889 234 L HN 0.515 nan 8.230 nan 0.000 0.432 235 C N -0.288 118.890 119.300 -0.204 0.000 2.367 235 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 235 C C 2.719 177.592 174.990 -0.195 0.000 1.195 235 C CA 0.985 59.893 59.018 -0.184 0.000 1.756 235 C CB -1.079 26.494 27.740 -0.278 0.000 2.046 235 C HN 0.480 nan 8.230 nan 0.000 0.453 236 K N 0.227 120.504 120.400 -0.205 0.000 2.211 236 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 236 K C 1.705 178.179 176.600 -0.209 0.000 1.047 236 K CA 1.055 57.242 56.287 -0.168 0.000 0.935 236 K CB -0.416 32.016 32.500 -0.113 0.000 0.728 236 K HN 0.527 nan 8.250 nan 0.000 0.452 237 I N 1.082 121.453 120.570 -0.333 0.000 3.427 237 I HA -0.100 4.070 4.170 -0.000 0.000 0.288 237 I C 1.157 177.077 176.117 -0.329 0.000 1.249 237 I CA 0.980 62.061 61.300 -0.366 0.000 1.421 237 I CB 0.017 37.656 38.000 -0.602 0.000 1.086 237 I HN 0.109 nan 8.210 nan 0.000 0.448 238 T N -3.577 110.782 114.554 -0.325 0.000 3.092 238 T HA 0.248 4.598 4.350 -0.000 0.000 0.258 238 T C 1.566 176.153 174.700 -0.187 0.000 1.031 238 T CA 0.404 62.318 62.100 -0.311 0.000 0.925 238 T CB 0.434 69.060 68.868 -0.404 0.000 1.036 238 T HN 0.372 nan 8.240 nan 0.000 0.544 239 G N 2.090 110.795 108.800 -0.157 0.000 2.317 239 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.265 239 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.265 239 G C 0.288 175.149 174.900 -0.066 0.000 0.983 239 G CA 1.083 46.122 45.100 -0.101 0.000 0.641 239 G HN 0.613 nan 8.290 nan 0.000 0.556 240 M N 1.164 120.731 119.600 -0.055 0.000 2.207 240 M HA 0.362 4.842 4.480 -0.000 0.000 0.311 240 M C 1.411 177.723 176.300 0.019 0.000 1.127 240 M CA 0.567 55.875 55.300 0.013 0.000 1.181 240 M CB 0.569 33.217 32.600 0.081 0.000 1.409 240 M HN 0.471 nan 8.290 nan 0.000 0.461 241 S N -0.588 115.148 115.700 0.060 0.000 2.601 241 S HA 0.139 4.609 4.470 -0.000 0.000 0.271 241 S C 1.161 175.819 174.600 0.097 0.000 1.305 241 S CA -0.219 58.013 58.200 0.054 0.000 1.022 241 S CB 1.307 64.546 63.200 0.065 0.000 0.940 241 S HN 0.885 nan 8.310 nan 0.000 0.525 242 T N 0.225 114.820 114.554 0.069 0.000 2.665 242 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 242 T C 1.528 176.419 174.700 0.319 0.000 1.035 242 T CA 1.789 63.976 62.100 0.145 0.000 1.151 242 T CB -0.934 68.000 68.868 0.111 0.000 0.862 242 T HN 0.822 nan 8.240 nan 0.000 0.438 243 E N 1.240 121.571 120.200 0.218 0.000 2.107 243 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 243 E C 1.885 178.604 176.600 0.199 0.000 0.982 243 E CA 1.314 57.833 56.400 0.197 0.000 0.809 243 E CB -0.522 29.256 29.700 0.130 0.000 0.756 243 E HN 0.567 nan 8.360 nan 0.000 0.459 244 D N 1.262 121.780 120.400 0.196 0.000 2.149 244 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 244 D C 2.238 178.744 176.300 0.343 0.000 0.972 244 D CA 0.646 54.780 54.000 0.224 0.000 0.835 244 D CB -0.030 40.889 40.800 0.199 0.000 0.966 244 D HN 0.027 nan 8.370 nan 0.000 0.476 245 V N 1.208 121.340 119.914 0.364 0.000 2.332 245 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 245 V C 2.458 178.868 176.094 0.528 0.000 1.055 245 V CA 1.863 64.453 62.300 0.484 0.000 1.038 245 V CB -0.687 31.436 31.823 0.501 0.000 0.651 245 V HN 0.230 nan 8.190 nan 0.000 0.450 246 T N -0.030 114.792 114.554 0.446 0.000 2.788 246 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 246 T C 1.969 176.780 174.700 0.184 0.000 1.044 246 T CA 2.053 64.342 62.100 0.314 0.000 1.139 246 T CB -0.447 68.553 68.868 0.220 0.000 0.867 246 T HN 0.797 nan 8.240 nan 0.000 0.454 247 T N -1.637 113.004 114.554 0.144 0.000 2.951 247 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 247 T C 1.535 176.176 174.700 -0.099 0.000 1.073 247 T CA 0.445 62.544 62.100 -0.002 0.000 1.134 247 T CB -0.714 68.126 68.868 -0.047 0.000 0.884 247 T HN 0.526 nan 8.240 nan 0.000 0.479 248 W N 1.435 122.685 121.300 -0.084 0.000 2.961 248 W HA 0.411 5.071 4.660 0.000 0.000 0.240 248 W C 0.197 176.679 176.519 -0.061 0.000 1.305 248 W CA -0.814 56.404 57.345 -0.212 0.000 1.465 248 W CB -0.396 28.605 29.460 -0.765 0.000 1.135 248 W HN 0.228 nan 8.180 nan 0.000 0.688 249 I N 1.628 122.226 120.570 0.046 0.000 2.517 249 I HA -0.074 4.096 4.170 -0.000 0.000 0.285 249 I C 0.658 176.645 176.117 -0.217 0.000 1.106 249 I CA 0.583 61.688 61.300 -0.325 0.000 1.402 249 I CB 0.513 38.329 38.000 -0.306 0.000 1.399 249 I HN -0.141 nan 8.210 nan 0.000 0.535 250 L N 6.506 127.578 121.223 -0.251 0.000 3.267 250 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 250 L C -0.826 175.984 176.870 -0.099 0.000 1.260 250 L CA -0.123 54.652 54.840 -0.109 0.000 1.034 250 L CB -0.284 41.779 42.059 0.006 0.000 1.413 250 L HN 0.618 nan 8.230 nan 0.000 0.594 251 N N -0.729 117.878 118.700 -0.156 0.000 2.397 251 N HA 0.308 5.048 4.740 -0.000 0.000 0.291 251 N C 0.484 175.942 175.510 -0.086 0.000 1.065 251 N CA -0.837 52.155 53.050 -0.095 0.000 0.884 251 N CB 1.511 39.943 38.487 -0.092 0.000 1.551 251 N HN -0.207 nan 8.380 nan 0.000 0.487 252 R N 1.545 122.016 120.500 -0.049 0.000 2.162 252 R HA -0.199 4.141 4.340 -0.000 0.000 0.245 252 R C 1.181 177.457 176.300 -0.041 0.000 1.129 252 R CA 1.839 57.915 56.100 -0.040 0.000 0.940 252 R CB -0.277 30.009 30.300 -0.024 0.000 0.875 252 R HN 0.779 nan 8.270 nan 0.000 0.437 253 E N 0.218 120.398 120.200 -0.033 0.000 2.482 253 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 253 E C 1.902 178.499 176.600 -0.006 0.000 1.047 253 E CA 0.490 56.879 56.400 -0.018 0.000 0.869 253 E CB -0.280 29.411 29.700 -0.015 0.000 0.836 253 E HN 0.176 nan 8.360 nan 0.000 0.520 254 V N 1.089 120.978 119.914 -0.042 0.000 2.725 254 V HA 0.051 4.171 4.120 -0.000 0.000 0.247 254 V C 2.390 178.470 176.094 -0.024 0.000 1.058 254 V CA 1.272 63.554 62.300 -0.030 0.000 1.080 254 V CB -0.249 31.428 31.823 -0.243 0.000 0.713 254 V HN 0.374 nan 8.190 nan 0.000 0.465 255 A N -0.373 122.401 122.820 -0.077 0.000 1.968 255 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 255 A C 1.962 179.520 177.584 -0.044 0.000 1.169 255 A CA 1.553 53.550 52.037 -0.066 0.000 0.638 255 A CB -0.438 18.518 19.000 -0.073 0.000 0.812 255 A HN 0.471 nan 8.150 nan 0.000 0.446 256 D N 0.072 120.453 120.400 -0.032 0.000 2.117 256 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 256 D C 1.935 178.220 176.300 -0.025 0.000 0.987 256 D CA 1.470 55.456 54.000 -0.022 0.000 0.829 256 D CB -0.210 40.581 40.800 -0.015 0.000 0.961 256 D HN 0.658 nan 8.370 nan 0.000 0.460 257 E N -0.218 119.970 120.200 -0.020 0.000 2.072 257 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 257 E C 1.959 178.484 176.600 -0.126 0.000 0.982 257 E CA 0.455 56.832 56.400 -0.040 0.000 0.803 257 E CB -0.082 29.635 29.700 0.029 0.000 0.755 257 E HN 0.098 nan 8.360 nan 0.000 0.453 258 M N 1.075 120.586 119.600 -0.148 0.000 2.108 258 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 258 M C 2.136 178.343 176.300 -0.155 0.000 1.066 258 M CA 1.326 56.469 55.300 -0.260 0.000 1.107 258 M CB -0.276 32.219 32.600 -0.176 0.000 1.356 258 M HN -0.060 nan 8.290 nan 0.000 0.406 259 V N 0.362 120.228 119.914 -0.080 0.000 2.295 259 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 259 V C 2.490 178.581 176.094 -0.005 0.000 1.049 259 V CA 2.301 64.579 62.300 -0.037 0.000 1.024 259 V CB -0.962 30.847 31.823 -0.023 0.000 0.648 259 V HN 0.692 nan 8.190 nan 0.000 0.447 260 Q N -0.665 119.135 119.800 -0.000 0.000 2.096 260 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 260 Q C 2.248 178.305 176.000 0.095 0.000 0.982 260 Q CA 2.237 58.078 55.803 0.063 0.000 0.850 260 Q CB -0.169 28.575 28.738 0.011 0.000 0.901 260 Q HN 0.580 nan 8.270 nan 0.000 0.422 261 M N -0.332 119.262 119.600 -0.009 0.000 2.067 261 M HA -0.131 4.349 4.480 -0.000 0.000 0.260 261 M C 1.860 178.310 176.300 0.251 0.000 1.069 261 M CA 1.232 56.577 55.300 0.076 0.000 1.117 261 M CB -0.013 32.553 32.600 -0.056 0.000 1.334 261 M HN 0.270 nan 8.290 nan 0.000 0.407 262 M N 0.440 120.096 119.600 0.093 0.000 2.659 262 M HA 0.100 4.580 4.480 -0.000 0.000 0.243 262 M C 0.243 176.612 176.300 0.114 0.000 1.111 262 M CA 0.129 55.489 55.300 0.101 0.000 1.070 262 M CB -1.618 30.991 32.600 0.015 0.000 1.525 262 M HN 0.203 nan 8.290 nan 0.000 0.517 263 L N 3.883 125.179 121.223 0.122 0.000 2.615 263 L HA -0.007 4.333 4.340 -0.000 0.000 0.284 263 L C -1.816 175.086 176.870 0.053 0.000 1.237 263 L CA -0.299 54.551 54.840 0.017 0.000 0.905 263 L CB 0.133 42.079 42.059 -0.188 0.000 1.149 263 L HN 0.031 nan 8.230 nan 0.000 0.499 264 P HA 0.236 nan 4.420 nan 0.000 0.282 264 P C -0.001 177.337 177.300 0.063 0.000 1.287 264 P CA 0.196 63.326 63.100 0.050 0.000 0.792 264 P CB 0.629 32.346 31.700 0.028 0.000 1.163 265 G N 0.513 109.353 108.800 0.067 0.000 2.338 265 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.296 265 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.296 265 G C 0.503 175.512 174.900 0.181 0.000 1.040 265 G CA 0.074 45.219 45.100 0.075 0.000 1.004 265 G HN 0.538 nan 8.290 nan 0.000 0.509 266 Q N -0.806 119.120 119.800 0.210 0.000 2.157 266 Q HA 0.156 4.496 4.340 -0.000 0.000 0.235 266 Q C 1.081 177.276 176.000 0.325 0.000 0.803 266 Q CA 0.571 56.633 55.803 0.432 0.000 0.967 266 Q CB 0.389 29.423 28.738 0.493 0.000 1.150 266 Q HN 0.871 nan 8.270 nan 0.000 0.482 267 E N 0.758 120.997 120.200 0.066 0.000 3.070 267 E HA -0.228 4.122 4.350 -0.000 0.000 0.285 267 E C 1.099 177.760 176.600 0.102 0.000 0.972 267 E CA 0.696 57.084 56.400 -0.020 0.000 0.915 267 E CB -2.026 27.520 29.700 -0.256 0.000 1.466 267 E HN 0.368 nan 8.360 nan 0.000 0.432 268 I N 1.128 121.775 120.570 0.129 0.000 2.064 268 I HA -0.326 3.844 4.170 -0.000 0.000 0.234 268 I C 2.364 178.550 176.117 0.116 0.000 1.019 268 I CA 2.535 63.896 61.300 0.101 0.000 1.301 268 I CB -1.149 36.889 38.000 0.064 0.000 1.017 268 I HN 0.124 nan 8.210 nan 0.000 0.392 269 D N 1.283 121.733 120.400 0.083 0.000 2.384 269 D HA -0.149 4.491 4.640 -0.000 0.000 0.222 269 D C 1.062 177.401 176.300 0.064 0.000 0.976 269 D CA 0.638 54.678 54.000 0.068 0.000 0.915 269 D CB -0.393 40.440 40.800 0.054 0.000 0.896 269 D HN 0.292 nan 8.370 nan 0.000 0.523 270 K N 0.599 121.036 120.400 0.061 0.000 2.401 270 K HA 0.210 4.530 4.320 -0.000 0.000 0.278 270 K C 1.122 177.760 176.600 0.064 0.000 1.018 270 K CA 0.344 56.653 56.287 0.035 0.000 0.981 270 K CB 1.331 33.828 32.500 -0.005 0.000 0.933 270 K HN 0.017 nan 8.250 nan 0.000 0.477 271 A N 4.616 127.452 122.820 0.027 0.000 1.912 271 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 271 A C 0.058 177.695 177.584 0.089 0.000 1.309 271 A CA 2.028 54.075 52.037 0.017 0.000 0.726 271 A CB -0.458 18.496 19.000 -0.077 0.000 0.840 271 A HN 0.807 nan 8.150 nan 0.000 0.473 272 D N -1.158 119.259 120.400 0.028 0.000 2.460 272 D HA 0.503 5.143 4.640 -0.000 0.000 0.268 272 D C -0.412 176.037 176.300 0.248 0.000 1.153 272 D CA 0.090 54.169 54.000 0.132 0.000 0.929 272 D CB 1.137 41.820 40.800 -0.195 0.000 1.015 272 D HN 0.309 nan 8.370 nan 0.000 0.502 273 S N 0.543 116.371 115.700 0.212 0.000 2.758 273 S HA 0.342 4.812 4.470 -0.000 0.000 0.292 273 S C 0.618 175.412 174.600 0.323 0.000 1.131 273 S CA -0.504 57.819 58.200 0.205 0.000 0.997 273 S CB 0.746 64.040 63.200 0.157 0.000 1.111 273 S HN 0.439 nan 8.310 nan 0.000 0.552 274 Y N 0.817 121.424 120.300 0.513 0.000 2.395 274 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 274 Y C 2.477 178.673 175.900 0.494 0.000 1.123 274 Y CA 0.693 59.140 58.100 0.579 0.000 1.227 274 Y CB 0.006 38.776 38.460 0.516 0.000 1.012 274 Y HN 0.592 nan 8.280 nan 0.000 0.552 275 M N 1.597 121.562 119.600 0.608 0.000 2.108 275 M HA -0.171 4.309 4.480 -0.000 0.000 0.257 275 M C -1.276 175.064 176.300 0.068 0.000 1.071 275 M CA 2.063 57.600 55.300 0.394 0.000 1.093 275 M CB -1.654 31.191 32.600 0.408 0.000 1.345 275 M HN 0.012 nan 8.290 nan 0.000 0.403 276 P HA -0.133 nan 4.420 nan 0.000 0.221 276 P C 0.117 176.914 177.300 -0.839 0.000 1.145 276 P CA 1.435 63.892 63.100 -1.071 0.000 0.795 276 P CB -0.337 30.223 31.700 -1.900 0.000 0.775 277 Y N -1.617 118.646 120.300 -0.062 0.000 2.584 277 Y HA 0.227 4.777 4.550 -0.000 0.000 0.254 277 Y C 1.934 177.845 175.900 0.020 0.000 1.177 277 Y CA -0.627 57.420 58.100 -0.088 0.000 1.216 277 Y CB -1.075 37.239 38.460 -0.243 0.000 1.172 277 Y HN -0.163 nan 8.280 nan 0.000 0.529 278 L N -1.753 119.573 121.223 0.171 0.000 2.085 278 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 278 L C 1.612 178.512 176.870 0.049 0.000 1.080 278 L CA 1.785 56.693 54.840 0.113 0.000 0.776 278 L CB -0.560 41.582 42.059 0.139 0.000 0.891 278 L HN 0.123 nan 8.230 nan 0.000 0.437 279 I N 0.658 121.266 120.570 0.062 0.000 2.193 279 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 279 I C 2.271 178.409 176.117 0.036 0.000 1.084 279 I CA 1.532 62.861 61.300 0.049 0.000 1.365 279 I CB -1.209 36.836 38.000 0.074 0.000 1.064 279 I HN 0.350 nan 8.210 nan 0.000 0.410 280 D N 0.303 120.708 120.400 0.009 0.000 2.224 280 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 280 D C 1.847 178.098 176.300 -0.083 0.000 0.965 280 D CA 0.908 54.866 54.000 -0.071 0.000 0.852 280 D CB -0.071 40.621 40.800 -0.179 0.000 0.947 280 D HN 0.176 nan 8.370 nan 0.000 0.494 281 F N 0.369 120.315 119.950 -0.006 0.000 2.811 281 F HA 0.210 4.737 4.527 0.000 0.000 0.301 281 F C 1.922 177.622 175.800 -0.167 0.000 1.151 281 F CA 0.145 58.091 58.000 -0.091 0.000 1.412 281 F CB -0.446 38.482 39.000 -0.121 0.000 1.113 281 F HN -0.034 nan 8.300 nan 0.000 0.579 282 G N 0.616 109.429 108.800 0.020 0.000 2.203 282 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 282 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 282 G C 1.149 175.879 174.900 -0.284 0.000 1.012 282 G CA 0.609 45.672 45.100 -0.061 0.000 0.749 282 G HN 0.471 nan 8.290 nan 0.000 0.512 283 L N -0.462 120.487 121.223 -0.456 0.000 2.456 283 L HA 0.291 4.631 4.340 -0.000 0.000 0.224 283 L C 1.383 177.973 176.870 -0.467 0.000 1.148 283 L CA 1.150 55.401 54.840 -0.983 0.000 0.825 283 L CB -0.081 41.542 42.059 -0.727 0.000 0.937 283 L HN 0.411 nan 8.230 nan 0.000 0.450 284 S N -1.197 114.384 115.700 -0.199 0.000 2.537 284 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 284 S C 0.187 174.766 174.600 -0.036 0.000 1.148 284 S CA -0.205 57.949 58.200 -0.077 0.000 0.868 284 S CB 1.782 64.959 63.200 -0.038 0.000 1.115 284 S HN 0.102 nan 8.310 nan 0.000 0.461 285 S N 1.969 117.657 115.700 -0.019 0.000 2.730 285 S HA 0.459 4.929 4.470 -0.000 0.000 0.244 285 S C -0.177 174.418 174.600 -0.009 0.000 1.022 285 S CA -0.425 57.774 58.200 -0.002 0.000 1.014 285 S CB 0.034 63.239 63.200 0.008 0.000 0.963 285 S HN 0.564 nan 8.310 nan 0.000 0.540 286 K N 2.198 122.580 120.400 -0.031 0.000 2.745 286 K HA 0.253 4.573 4.320 -0.000 0.000 0.293 286 K C -0.690 175.849 176.600 -0.101 0.000 1.271 286 K CA 0.138 56.395 56.287 -0.051 0.000 1.060 286 K CB 0.967 33.435 32.500 -0.053 0.000 1.394 286 K HN 0.133 nan 8.250 nan 0.000 0.537 287 S N 3.835 119.494 115.700 -0.068 0.000 2.537 287 S HA 0.210 4.680 4.470 -0.000 0.000 0.286 287 S C -1.311 173.142 174.600 -0.245 0.000 1.299 287 S CA -0.722 57.425 58.200 -0.088 0.000 1.067 287 S CB 0.559 63.804 63.200 0.074 0.000 0.864 287 S HN 0.503 nan 8.310 nan 0.000 0.494 288 P HA 0.048 nan 4.420 nan 0.000 0.247 288 P C -0.318 176.519 177.300 -0.773 0.000 1.225 288 P CA 0.633 63.255 63.100 -0.797 0.000 0.768 288 P CB -0.296 30.614 31.700 -1.317 0.000 1.020 289 Y N -0.731 119.538 120.300 -0.052 0.000 2.481 289 Y HA 0.147 4.697 4.550 -0.000 0.000 0.247 289 Y C 1.479 177.385 175.900 0.009 0.000 1.151 289 Y CA -0.582 57.514 58.100 -0.007 0.000 1.238 289 Y CB -0.383 38.105 38.460 0.047 0.000 1.179 289 Y HN -0.080 nan 8.280 nan 0.000 0.524 290 S N -0.462 115.275 115.700 0.063 0.000 2.576 290 S HA 0.044 4.514 4.470 -0.000 0.000 0.276 290 S C 1.735 176.341 174.600 0.010 0.000 1.339 290 S CA 0.050 58.273 58.200 0.038 0.000 1.039 290 S CB 1.624 64.826 63.200 0.002 0.000 0.902 290 S HN 0.363 nan 8.310 nan 0.000 0.516 291 S N 2.075 117.731 115.700 -0.073 0.000 2.387 291 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 291 S C 1.857 176.430 174.600 -0.045 0.000 1.035 291 S CA 1.782 59.861 58.200 -0.201 0.000 1.014 291 S CB -1.188 61.696 63.200 -0.526 0.000 0.836 291 S HN 1.478 nan 8.310 nan 0.000 0.466 292 V N -0.977 118.917 119.914 -0.034 0.000 2.591 292 V HA 0.204 4.324 4.120 -0.000 0.000 0.249 292 V C 2.142 178.237 176.094 0.001 0.000 1.053 292 V CA 1.530 63.826 62.300 -0.008 0.000 1.068 292 V CB -0.704 31.111 31.823 -0.012 0.000 0.689 292 V HN 0.252 nan 8.190 nan 0.000 0.462 293 K N 1.180 121.573 120.400 -0.012 0.000 2.426 293 K HA 0.209 4.529 4.320 -0.000 0.000 0.193 293 K C 0.424 177.026 176.600 0.003 0.000 1.028 293 K CA 0.319 56.592 56.287 -0.025 0.000 1.047 293 K CB -0.113 32.342 32.500 -0.076 0.000 0.821 293 K HN 0.617 nan 8.250 nan 0.000 0.513 294 N N 0.763 119.496 118.700 0.056 0.000 2.610 294 N HA 0.123 4.863 4.740 -0.000 0.000 0.307 294 N C -2.357 173.308 175.510 0.259 0.000 1.813 294 N CA -1.008 52.128 53.050 0.144 0.000 0.901 294 N CB 1.392 39.965 38.487 0.143 0.000 1.354 294 N HN -0.071 nan 8.380 nan 0.000 0.491 295 P HA -0.076 nan 4.420 nan 0.000 0.216 295 P C 1.424 178.893 177.300 0.281 0.000 1.153 295 P CA 1.140 64.361 63.100 0.202 0.000 0.848 295 P CB 0.412 32.164 31.700 0.087 0.000 0.787 296 A N -1.090 121.864 122.820 0.224 0.000 1.898 296 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 296 A C 2.151 179.954 177.584 0.365 0.000 1.181 296 A CA 1.242 53.424 52.037 0.242 0.000 0.620 296 A CB -1.833 17.242 19.000 0.125 0.000 0.819 296 A HN 0.163 nan 8.150 nan 0.000 0.442 297 F N -0.186 119.907 119.950 0.238 0.000 2.186 297 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 297 F C 2.186 178.249 175.800 0.437 0.000 1.090 297 F CA 2.166 60.357 58.000 0.317 0.000 1.307 297 F CB -0.274 38.855 39.000 0.214 0.000 1.019 297 F HN 0.461 nan 8.300 nan 0.000 0.489 298 H N -0.697 118.658 119.070 0.474 0.000 2.357 298 H HA -0.176 4.380 4.556 -0.000 0.000 0.301 298 H C 2.069 177.551 175.328 0.257 0.000 1.082 298 H CA 2.275 58.541 56.048 0.365 0.000 1.342 298 H CB -0.694 29.258 29.762 0.316 0.000 1.389 298 H HN 0.399 nan 8.280 nan 0.000 0.511 299 F N -0.622 119.430 119.950 0.170 0.000 2.031 299 F HA -0.234 4.293 4.527 -0.000 0.000 0.295 299 F C 2.320 178.160 175.800 0.066 0.000 1.133 299 F CA 1.833 59.888 58.000 0.092 0.000 1.188 299 F CB -0.670 38.427 39.000 0.162 0.000 0.974 299 F HN 0.358 nan 8.300 nan 0.000 0.473 300 W N 1.639 122.906 121.300 -0.056 0.000 2.298 300 W HA -0.213 4.447 4.660 0.000 0.000 0.328 300 W C 2.428 178.767 176.519 -0.300 0.000 1.259 300 W CA 2.727 59.963 57.345 -0.183 0.000 1.251 300 W CB -1.226 28.203 29.460 -0.053 0.000 1.161 300 W HN 0.143 nan 8.180 nan 0.000 0.466 301 G N -0.445 108.097 108.800 -0.431 0.000 2.503 301 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.221 301 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.221 301 G C 1.335 175.918 174.900 -0.527 0.000 1.131 301 G CA 1.533 46.187 45.100 -0.742 0.000 0.756 301 G HN 0.420 nan 8.290 nan 0.000 0.572 302 Q N -0.743 118.807 119.800 -0.416 0.000 2.033 302 Q HA 0.131 4.471 4.340 -0.000 0.000 0.196 302 Q C 2.435 178.232 176.000 -0.339 0.000 0.970 302 Q CA 0.691 56.301 55.803 -0.322 0.000 0.828 302 Q CB -0.557 27.985 28.738 -0.327 0.000 0.895 302 Q HN 0.357 nan 8.270 nan 0.000 0.440 303 L N 0.196 121.152 121.223 -0.446 0.000 2.034 303 L HA -0.277 4.063 4.340 -0.000 0.000 0.217 303 L C 1.958 178.632 176.870 -0.327 0.000 1.077 303 L CA 2.391 56.992 54.840 -0.397 0.000 0.769 303 L CB -1.221 40.468 42.059 -0.615 0.000 0.890 303 L HN 0.261 nan 8.230 nan 0.000 0.435 304 T N -0.142 114.126 114.554 -0.477 0.000 2.595 304 T HA -0.220 4.130 4.350 -0.000 0.000 0.264 304 T C 1.886 176.305 174.700 -0.469 0.000 1.058 304 T CA 1.914 63.691 62.100 -0.539 0.000 1.166 304 T CB -0.739 67.606 68.868 -0.872 0.000 0.863 304 T HN 0.604 nan 8.240 nan 0.000 0.415 305 A N 1.399 123.933 122.820 -0.476 0.000 1.903 305 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 305 A C 2.256 179.699 177.584 -0.236 0.000 1.191 305 A CA 2.039 53.848 52.037 -0.380 0.000 0.638 305 A CB -1.081 17.736 19.000 -0.304 0.000 0.823 305 A HN 0.454 nan 8.150 nan 0.000 0.451 306 L N -0.736 120.379 121.223 -0.179 0.000 1.971 306 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 306 L C 2.169 178.958 176.870 -0.135 0.000 1.072 306 L CA 2.078 56.846 54.840 -0.120 0.000 0.758 306 L CB -0.726 41.277 42.059 -0.092 0.000 0.889 306 L HN 0.273 nan 8.230 nan 0.000 0.433 307 L N -0.579 120.554 121.223 -0.149 0.000 2.051 307 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 307 L C 1.983 178.761 176.870 -0.153 0.000 1.076 307 L CA 1.397 56.147 54.840 -0.149 0.000 0.758 307 L CB -1.443 40.544 42.059 -0.121 0.000 0.890 307 L HN 0.301 nan 8.230 nan 0.000 0.433 308 L N -0.677 120.436 121.223 -0.184 0.000 2.718 308 L HA 0.066 4.406 4.340 -0.000 0.000 0.242 308 L C 1.027 177.801 176.870 -0.160 0.000 1.203 308 L CA 0.455 55.190 54.840 -0.175 0.000 1.011 308 L CB -1.378 40.505 42.059 -0.293 0.000 1.250 308 L HN 0.313 nan 8.230 nan 0.000 0.437 309 R N -2.003 118.411 120.500 -0.144 0.000 3.804 309 R HA -0.167 4.173 4.340 -0.000 0.000 0.459 309 R C 0.714 176.964 176.300 -0.083 0.000 1.009 309 R CA 0.853 56.885 56.100 -0.114 0.000 1.210 309 R CB -2.047 28.191 30.300 -0.103 0.000 1.860 309 R HN 0.333 nan 8.270 nan 0.000 0.526 310 S N -0.006 115.645 115.700 -0.080 0.000 2.558 310 S HA 0.051 4.521 4.470 -0.000 0.000 0.293 310 S C 1.592 176.192 174.600 -0.000 0.000 1.292 310 S CA 0.583 58.784 58.200 0.002 0.000 1.063 310 S CB 0.787 64.053 63.200 0.110 0.000 0.831 310 S HN 0.333 nan 8.310 nan 0.000 0.499 311 T N 4.857 119.416 114.554 0.009 0.000 2.894 311 T HA -0.012 4.338 4.350 -0.000 0.000 0.258 311 T C 1.936 176.615 174.700 -0.035 0.000 1.043 311 T CA 0.622 62.711 62.100 -0.019 0.000 1.141 311 T CB -0.287 68.569 68.868 -0.020 0.000 0.873 311 T HN 0.689 nan 8.240 nan 0.000 0.449 312 R N 1.854 122.316 120.500 -0.063 0.000 2.122 312 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 312 R C 2.695 178.939 176.300 -0.094 0.000 1.129 312 R CA 1.979 57.999 56.100 -0.133 0.000 0.925 312 R CB -0.958 29.128 30.300 -0.357 0.000 0.850 312 R HN 0.390 nan 8.270 nan 0.000 0.431 313 A N 1.324 124.106 122.820 -0.065 0.000 1.927 313 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 313 A C 2.200 179.760 177.584 -0.040 0.000 1.185 313 A CA 1.882 53.887 52.037 -0.054 0.000 0.639 313 A CB -0.828 18.147 19.000 -0.042 0.000 0.820 313 A HN 0.560 nan 8.150 nan 0.000 0.451 314 R N -0.849 119.631 120.500 -0.032 0.000 2.270 314 R HA -0.256 4.084 4.340 -0.000 0.000 0.260 314 R C 0.461 176.757 176.300 -0.006 0.000 1.127 314 R CA 2.144 58.232 56.100 -0.021 0.000 0.969 314 R CB -0.255 30.030 30.300 -0.024 0.000 0.918 314 R HN 0.572 nan 8.270 nan 0.000 0.455 315 N N -1.001 117.693 118.700 -0.009 0.000 2.234 315 N HA 0.160 4.900 4.740 -0.000 0.000 0.227 315 N C -0.968 174.558 175.510 0.028 0.000 1.151 315 N CA 0.324 53.378 53.050 0.006 0.000 0.865 315 N CB 1.278 39.762 38.487 -0.006 0.000 1.066 315 N HN 0.205 nan 8.380 nan 0.000 0.515 316 A N 1.406 124.247 122.820 0.034 0.000 2.388 316 A HA 0.293 4.613 4.320 -0.000 0.000 0.257 316 A C 0.928 178.589 177.584 0.128 0.000 1.095 316 A CA -0.511 51.581 52.037 0.091 0.000 0.791 316 A CB 0.580 19.598 19.000 0.030 0.000 1.029 316 A HN 0.237 nan 8.150 nan 0.000 0.489 317 R N 2.614 123.221 120.500 0.179 0.000 2.694 317 R HA 0.087 4.427 4.340 -0.000 0.000 0.268 317 R C -0.354 176.073 176.300 0.211 0.000 1.061 317 R CA 0.045 56.238 56.100 0.155 0.000 1.133 317 R CB 0.420 30.791 30.300 0.118 0.000 1.020 317 R HN 0.796 nan 8.270 nan 0.000 0.475 318 Q N 4.194 124.086 119.800 0.153 0.000 2.406 318 Q HA 0.287 4.627 4.340 -0.000 0.000 0.242 318 Q C -2.134 173.935 176.000 0.114 0.000 1.036 318 Q CA -2.004 53.887 55.803 0.148 0.000 0.904 318 Q CB 0.897 29.622 28.738 -0.021 0.000 1.244 318 Q HN 0.419 nan 8.270 nan 0.000 0.478 319 P HA -0.035 nan 4.420 nan 0.000 0.268 319 P C -0.871 176.503 177.300 0.123 0.000 1.208 319 P CA 0.304 63.488 63.100 0.141 0.000 0.777 319 P CB 0.692 32.496 31.700 0.174 0.000 0.875 320 D N 1.054 121.501 120.400 0.077 0.000 2.387 320 D HA 0.089 4.729 4.640 -0.000 0.000 0.255 320 D C -0.048 176.208 176.300 -0.073 0.000 1.081 320 D CA -0.178 53.866 54.000 0.073 0.000 0.994 320 D CB 0.434 41.269 40.800 0.058 0.000 1.127 320 D HN 0.393 nan 8.370 nan 0.000 0.513 321 D N 0.430 120.743 120.400 -0.146 0.000 2.708 321 D HA -0.157 4.483 4.640 -0.000 0.000 0.236 321 D C -0.018 176.114 176.300 -0.279 0.000 1.146 321 D CA 0.781 54.664 54.000 -0.195 0.000 0.662 321 D CB -1.188 39.556 40.800 -0.094 0.000 1.059 321 D HN 0.409 nan 8.370 nan 0.000 0.428 322 I N -3.578 116.669 120.570 -0.538 0.000 2.957 322 I HA 0.479 4.649 4.170 -0.000 0.000 0.310 322 I C 0.246 175.955 176.117 -0.681 0.000 1.063 322 I CA -1.130 59.875 61.300 -0.491 0.000 1.033 322 I CB 2.064 39.832 38.000 -0.387 0.000 1.230 322 I HN -0.265 nan 8.210 nan 0.000 0.447 323 E N 1.854 121.835 120.200 -0.365 0.000 2.003 323 E HA 0.157 4.507 4.350 -0.000 0.000 0.279 323 E C -0.382 176.105 176.600 -0.188 0.000 1.132 323 E CA -0.099 56.146 56.400 -0.259 0.000 0.888 323 E CB 0.330 29.976 29.700 -0.091 0.000 1.056 323 E HN 0.677 nan 8.360 nan 0.000 0.399 324 Y N 1.399 121.632 120.300 -0.111 0.000 2.373 324 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 324 Y C 2.136 178.105 175.900 0.115 0.000 1.129 324 Y CA 0.895 58.901 58.100 -0.156 0.000 1.226 324 Y CB 0.514 38.830 38.460 -0.239 0.000 1.000 324 Y HN 0.451 nan 8.280 nan 0.000 0.549 325 T N -3.588 111.119 114.554 0.254 0.000 3.278 325 T HA 0.171 4.521 4.350 -0.000 0.000 0.251 325 T C 0.931 175.766 174.700 0.226 0.000 1.039 325 T CA 0.388 62.639 62.100 0.252 0.000 0.935 325 T CB 0.098 69.082 68.868 0.192 0.000 1.034 325 T HN 0.077 nan 8.240 nan 0.000 0.575 326 S N -0.269 115.567 115.700 0.225 0.000 2.692 326 S HA 0.252 4.722 4.470 -0.000 0.000 0.269 326 S C 1.186 175.934 174.600 0.247 0.000 1.080 326 S CA -0.357 57.965 58.200 0.202 0.000 1.058 326 S CB 0.103 63.382 63.200 0.132 0.000 0.982 326 S HN 0.160 nan 8.310 nan 0.000 0.534 327 L N 2.894 124.305 121.223 0.312 0.000 2.072 327 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 327 L C 2.784 179.973 176.870 0.530 0.000 1.079 327 L CA 2.251 57.361 54.840 0.450 0.000 0.752 327 L CB -1.759 40.661 42.059 0.603 0.000 0.906 327 L HN 0.542 nan 8.230 nan 0.000 0.436 328 T N -4.807 110.082 114.554 0.559 0.000 2.737 328 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 328 T C 1.865 176.800 174.700 0.392 0.000 1.038 328 T CA 1.712 64.110 62.100 0.497 0.000 1.144 328 T CB -0.873 68.327 68.868 0.554 0.000 0.866 328 T HN 0.180 nan 8.240 nan 0.000 0.434 329 T N 2.579 117.339 114.554 0.343 0.000 2.652 329 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 329 T C 2.429 177.244 174.700 0.191 0.000 1.039 329 T CA 1.595 63.854 62.100 0.265 0.000 1.153 329 T CB -0.964 68.059 68.868 0.257 0.000 0.863 329 T HN 0.597 nan 8.240 nan 0.000 0.428 330 A N 0.876 123.841 122.820 0.241 0.000 2.125 330 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 330 A C 2.367 180.224 177.584 0.455 0.000 1.156 330 A CA 1.720 53.938 52.037 0.303 0.000 0.671 330 A CB -0.990 18.191 19.000 0.301 0.000 0.794 330 A HN 0.536 nan 8.150 nan 0.000 0.459 331 G N -0.697 108.319 108.800 0.359 0.000 2.508 331 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.212 331 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.212 331 G C 1.457 176.383 174.900 0.044 0.000 1.206 331 G CA 0.505 45.685 45.100 0.133 0.000 0.822 331 G HN 0.335 nan 8.290 nan 0.000 0.550 332 L N -0.152 121.139 121.223 0.112 0.000 2.054 332 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 332 L C 2.815 179.706 176.870 0.035 0.000 1.081 332 L CA 1.737 56.611 54.840 0.056 0.000 0.780 332 L CB -0.210 41.926 42.059 0.128 0.000 0.893 332 L HN 0.299 nan 8.230 nan 0.000 0.438 333 L N -1.424 119.846 121.223 0.079 0.000 2.005 333 L HA -0.289 4.051 4.340 -0.000 0.000 0.207 333 L C 2.445 179.272 176.870 -0.072 0.000 1.072 333 L CA 1.685 56.582 54.840 0.094 0.000 0.744 333 L CB -0.792 41.323 42.059 0.093 0.000 0.895 333 L HN 0.265 nan 8.230 nan 0.000 0.433 334 Y N 0.493 120.624 120.300 -0.282 0.000 2.165 334 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 334 Y C 2.350 177.769 175.900 -0.801 0.000 1.155 334 Y CA 1.169 58.727 58.100 -0.903 0.000 1.164 334 Y CB -1.027 37.074 38.460 -0.599 0.000 0.978 334 Y HN 0.308 nan 8.280 nan 0.000 0.513 335 A N -0.337 122.230 122.820 -0.422 0.000 1.858 335 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 335 A C 2.358 179.698 177.584 -0.406 0.000 1.190 335 A CA 1.696 53.486 52.037 -0.411 0.000 0.617 335 A CB -1.769 17.117 19.000 -0.190 0.000 0.827 335 A HN 0.647 nan 8.150 nan 0.000 0.443 336 Y N 0.279 120.264 120.300 -0.526 0.000 2.030 336 Y HA -0.222 4.328 4.550 -0.000 0.000 0.274 336 Y C 2.776 178.164 175.900 -0.853 0.000 1.153 336 Y CA 1.603 59.265 58.100 -0.729 0.000 1.115 336 Y CB -0.447 37.766 38.460 -0.411 0.000 0.969 336 Y HN 0.410 nan 8.280 nan 0.000 0.488 337 A N 0.072 122.138 122.820 -1.256 0.000 1.877 337 A HA -0.360 3.960 4.320 -0.000 0.000 0.218 337 A C 2.217 179.293 177.584 -0.848 0.000 1.301 337 A CA 2.990 54.013 52.037 -1.689 0.000 0.699 337 A CB -1.619 16.288 19.000 -1.821 0.000 0.844 337 A HN 0.402 nan 8.150 nan 0.000 0.464 338 V N -0.208 119.284 119.914 -0.704 0.000 2.439 338 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 338 V C 2.592 178.452 176.094 -0.389 0.000 1.074 338 V CA 2.320 64.331 62.300 -0.482 0.000 1.076 338 V CB -1.490 29.999 31.823 -0.557 0.000 0.664 338 V HN 0.783 nan 8.190 nan 0.000 0.461 339 G N -0.079 108.439 108.800 -0.470 0.000 2.551 339 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 339 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 339 G C 1.841 176.550 174.900 -0.319 0.000 1.250 339 G CA 1.196 46.098 45.100 -0.330 0.000 0.825 339 G HN 0.608 nan 8.290 nan 0.000 0.549 340 S N 1.086 116.452 115.700 -0.556 0.000 2.377 340 S HA -0.177 4.293 4.470 -0.000 0.000 0.224 340 S C 1.731 176.197 174.600 -0.223 0.000 1.042 340 S CA 1.720 59.698 58.200 -0.370 0.000 1.086 340 S CB -1.096 61.710 63.200 -0.658 0.000 0.995 340 S HN 0.914 nan 8.310 nan 0.000 0.428 341 S N 2.746 118.305 115.700 -0.235 0.000 2.681 341 S HA 0.739 5.209 4.470 -0.000 0.000 0.313 341 S C 0.405 174.948 174.600 -0.095 0.000 1.137 341 S CA -0.517 57.619 58.200 -0.107 0.000 1.045 341 S CB 0.066 63.260 63.200 -0.010 0.000 1.208 341 S HN 0.773 nan 8.310 nan 0.000 0.523 342 A N 2.937 125.712 122.820 -0.076 0.000 2.206 342 A HA 0.236 4.556 4.320 -0.000 0.000 0.286 342 A C 0.441 177.997 177.584 -0.047 0.000 1.334 342 A CA -0.015 51.984 52.037 -0.063 0.000 0.843 342 A CB -0.052 18.923 19.000 -0.042 0.000 1.169 342 A HN 0.781 nan 8.150 nan 0.000 0.511 343 D N 0.314 120.691 120.400 -0.039 0.000 2.441 343 D HA 0.353 4.993 4.640 -0.000 0.000 0.287 343 D C -1.297 174.991 176.300 -0.019 0.000 1.198 343 D CA -0.051 53.933 54.000 -0.026 0.000 0.894 343 D CB 0.751 41.532 40.800 -0.031 0.000 1.070 343 D HN 0.134 nan 8.370 nan 0.000 0.499 344 L N 1.387 122.602 121.223 -0.013 0.000 2.296 344 L HA 0.748 5.088 4.340 -0.000 0.000 0.286 344 L C -0.115 176.753 176.870 -0.004 0.000 1.023 344 L CA -0.492 54.343 54.840 -0.008 0.000 0.812 344 L CB 1.381 43.436 42.059 -0.006 0.000 1.223 344 L HN 0.303 nan 8.230 nan 0.000 0.421 345 A N 4.317 127.134 122.820 -0.004 0.000 2.475 345 A HA 0.220 4.540 4.320 -0.000 0.000 0.300 345 A C -0.343 177.232 177.584 -0.015 0.000 1.089 345 A CA -0.579 51.453 52.037 -0.008 0.000 0.948 345 A CB 0.457 19.448 19.000 -0.016 0.000 1.508 345 A HN 0.722 nan 8.150 nan 0.000 0.385 346 Q N 1.160 120.957 119.800 -0.005 0.000 2.431 346 Q HA -0.037 4.303 4.340 -0.000 0.000 0.349 346 Q C 0.445 176.412 176.000 -0.056 0.000 1.119 346 Q CA 0.901 56.700 55.803 -0.005 0.000 1.065 346 Q CB 0.550 29.290 28.738 0.003 0.000 1.149 346 Q HN 0.716 nan 8.270 nan 0.000 0.403 347 Q N 2.965 122.715 119.800 -0.084 0.000 2.471 347 Q HA 0.182 4.522 4.340 -0.000 0.000 0.241 347 Q C -0.344 175.313 176.000 -0.572 0.000 0.886 347 Q CA 0.745 56.348 55.803 -0.333 0.000 0.953 347 Q CB 0.630 29.135 28.738 -0.388 0.000 1.108 347 Q HN 0.528 nan 8.270 nan 0.000 0.575 348 F N -0.236 119.711 119.950 -0.005 0.000 2.639 348 F HA 0.552 5.079 4.527 -0.000 0.000 0.339 348 F C 0.580 176.373 175.800 -0.012 0.000 1.071 348 F CA -0.902 57.094 58.000 -0.007 0.000 0.994 348 F CB 1.456 40.451 39.000 -0.008 0.000 1.341 348 F HN 0.112 nan 8.300 nan 0.000 0.498 349 C N -1.809 117.608 119.300 0.194 0.000 3.269 349 C HA 0.781 5.241 4.460 -0.000 0.000 0.361 349 C C -1.266 173.758 174.990 0.057 0.000 1.962 349 C CA -1.031 58.037 59.018 0.084 0.000 1.118 349 C CB 1.268 29.027 27.740 0.031 0.000 2.272 349 C HN 0.668 nan 8.230 nan 0.000 0.409 350 V N 1.229 121.155 119.914 0.021 0.000 3.076 350 V HA 0.649 4.769 4.120 -0.000 0.000 0.374 350 V C 1.102 177.192 176.094 -0.007 0.000 1.303 350 V CA 0.680 62.986 62.300 0.010 0.000 1.602 350 V CB -0.169 31.657 31.823 0.005 0.000 1.167 350 V HN 2.533 nan 8.190 nan 0.000 0.596 351 G N 2.075 110.868 108.800 -0.012 0.000 2.205 351 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.261 351 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.261 351 G C -0.080 174.779 174.900 -0.069 0.000 0.980 351 G CA 0.628 45.710 45.100 -0.031 0.000 0.632 351 G HN 0.955 nan 8.290 nan 0.000 0.533 352 D N 0.153 120.511 120.400 -0.069 0.000 2.549 352 D HA 0.569 5.209 4.640 -0.000 0.000 0.251 352 D C -0.164 176.073 176.300 -0.105 0.000 1.153 352 D CA -0.442 53.495 54.000 -0.106 0.000 0.861 352 D CB 0.661 41.416 40.800 -0.074 0.000 1.207 352 D HN 0.431 nan 8.370 nan 0.000 0.543 353 N N 1.174 119.767 118.700 -0.178 0.000 2.525 353 N HA 0.275 5.015 4.740 -0.000 0.000 0.270 353 N C -1.125 174.297 175.510 -0.146 0.000 1.321 353 N CA -1.107 51.865 53.050 -0.130 0.000 0.797 353 N CB 1.172 39.604 38.487 -0.092 0.000 1.529 353 N HN 0.240 nan 8.380 nan 0.000 0.491 354 K N 1.127 121.504 120.400 -0.040 0.000 2.111 354 K HA 0.122 4.442 4.320 -0.000 0.000 0.249 354 K C -0.731 175.949 176.600 0.134 0.000 1.157 354 K CA -0.277 56.017 56.287 0.013 0.000 1.048 354 K CB -0.369 32.144 32.500 0.022 0.000 1.498 354 K HN 0.560 nan 8.250 nan 0.000 0.344 355 Y N 1.818 122.115 120.300 -0.006 0.000 2.770 355 Y HA -0.149 4.401 4.550 -0.000 0.000 0.342 355 Y C 1.907 177.803 175.900 -0.007 0.000 1.221 355 Y CA -0.244 57.852 58.100 -0.007 0.000 1.560 355 Y CB 0.707 39.164 38.460 -0.005 0.000 1.213 355 Y HN 0.589 nan 8.280 nan 0.000 0.525 356 T N 3.391 118.029 114.554 0.139 0.000 3.031 356 T HA 0.074 4.424 4.350 -0.000 0.000 0.254 356 T C -1.607 173.117 174.700 0.040 0.000 1.060 356 T CA -0.221 61.920 62.100 0.069 0.000 1.135 356 T CB -0.446 68.449 68.868 0.044 0.000 0.896 356 T HN 0.253 nan 8.240 nan 0.000 0.472 357 P HA 0.148 nan 4.420 nan 0.000 0.232 357 P C 0.746 178.057 177.300 0.018 0.000 1.738 357 P CA -0.043 63.059 63.100 0.004 0.000 0.948 357 P CB -0.524 31.161 31.700 -0.026 0.000 1.943 358 D N 0.962 121.383 120.400 0.035 0.000 2.370 358 D HA -0.259 4.381 4.640 -0.000 0.000 0.190 358 D C -0.274 176.036 176.300 0.016 0.000 1.019 358 D CA 2.035 56.052 54.000 0.029 0.000 0.869 358 D CB -0.513 40.301 40.800 0.023 0.000 0.944 358 D HN 0.314 nan 8.370 nan 0.000 0.456 359 D N -1.276 119.129 120.400 0.009 0.000 3.279 359 D HA 0.123 4.763 4.640 -0.000 0.000 0.336 359 D C -0.806 175.493 176.300 -0.002 0.000 1.512 359 D CA -0.362 53.639 54.000 0.002 0.000 0.754 359 D CB 0.208 41.009 40.800 0.002 0.000 1.278 359 D HN -0.079 nan 8.370 nan 0.000 0.553 360 S N 1.599 117.297 115.700 -0.003 0.000 3.404 360 S HA -0.013 4.457 4.470 -0.000 0.000 0.219 360 S C 0.750 175.345 174.600 -0.009 0.000 0.894 360 S CA 0.285 58.483 58.200 -0.004 0.000 1.461 360 S CB -1.039 62.159 63.200 -0.004 0.000 1.513 360 S HN 0.497 nan 8.310 nan 0.000 0.564 361 T N 1.859 116.409 114.554 -0.007 0.000 2.855 361 T HA 0.293 4.643 4.350 -0.000 0.000 0.322 361 T C 0.682 175.372 174.700 -0.015 0.000 1.088 361 T CA -0.111 61.983 62.100 -0.010 0.000 1.104 361 T CB 0.659 69.523 68.868 -0.006 0.000 0.996 361 T HN 0.440 nan 8.240 nan 0.000 0.549 362 G N 1.940 110.728 108.800 -0.019 0.000 2.393 362 G HA2 0.538 4.498 3.960 -0.000 0.000 0.311 362 G HA3 0.538 4.498 3.960 -0.000 0.000 0.311 362 G C 0.856 175.739 174.900 -0.028 0.000 1.067 362 G CA -0.022 45.060 45.100 -0.030 0.000 1.000 362 G HN 1.351 nan 8.290 nan 0.000 0.422 363 G N 1.861 110.644 108.800 -0.030 0.000 2.530 363 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.405 363 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.405 363 G C 0.591 175.486 174.900 -0.009 0.000 1.363 363 G CA 0.078 45.163 45.100 -0.024 0.000 0.927 363 G HN 1.024 nan 8.290 nan 0.000 0.525 364 L N -0.355 120.868 121.223 0.001 0.000 2.525 364 L HA 0.107 4.447 4.340 -0.000 0.000 0.278 364 L C 2.101 178.980 176.870 0.015 0.000 1.218 364 L CA 0.677 55.525 54.840 0.014 0.000 0.878 364 L CB 0.334 42.411 42.059 0.030 0.000 1.127 364 L HN 0.653 nan 8.230 nan 0.000 0.492 365 T N 0.898 115.460 114.554 0.014 0.000 3.438 365 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 365 T C 0.338 175.048 174.700 0.017 0.000 1.199 365 T CA 1.050 63.157 62.100 0.012 0.000 1.019 365 T CB -0.584 68.290 68.868 0.010 0.000 0.942 365 T HN 0.771 nan 8.240 nan 0.000 0.562 366 T N -0.359 114.211 114.554 0.027 0.000 3.792 366 T HA 0.213 4.563 4.350 -0.000 0.000 0.438 366 T C -0.125 174.615 174.700 0.067 0.000 1.442 366 T CA -0.299 61.823 62.100 0.037 0.000 1.117 366 T CB 0.020 68.904 68.868 0.027 0.000 1.411 366 T HN -0.017 nan 8.240 nan 0.000 0.453 367 N N 0.747 119.504 118.700 0.096 0.000 2.857 367 N HA -0.172 4.568 4.740 -0.000 0.000 0.242 367 N C 0.291 175.978 175.510 0.295 0.000 0.983 367 N CA 1.706 54.863 53.050 0.178 0.000 0.934 367 N CB -1.171 37.380 38.487 0.108 0.000 1.115 367 N HN 1.323 nan 8.380 nan 0.000 0.593 368 A N 0.873 123.786 122.820 0.155 0.000 2.520 368 A HA 0.345 4.665 4.320 -0.000 0.000 0.245 368 A C -1.625 175.932 177.584 -0.045 0.000 1.072 368 A CA -0.512 51.578 52.037 0.087 0.000 0.761 368 A CB 0.051 19.061 19.000 0.016 0.000 1.004 368 A HN 0.205 nan 8.150 nan 0.000 0.499 369 P HA 0.120 nan 4.420 nan 0.000 0.267 369 P C -2.546 174.214 177.300 -0.900 0.000 1.195 369 P CA -0.689 61.777 63.100 -1.056 0.000 0.773 369 P CB -0.629 30.560 31.700 -0.851 0.000 0.837 370 P HA 0.065 nan 4.420 nan 0.000 0.269 370 P C 1.035 178.061 177.300 -0.457 0.000 1.215 370 P CA 0.074 62.641 63.100 -0.889 0.000 0.780 370 P CB 0.330 31.221 31.700 -1.348 0.000 0.898 371 Q N 0.769 120.430 119.800 -0.231 0.000 2.020 371 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 371 Q C 1.473 177.477 176.000 0.007 0.000 0.982 371 Q CA 1.854 57.602 55.803 -0.092 0.000 0.838 371 Q CB -0.518 28.184 28.738 -0.060 0.000 0.899 371 Q HN 0.673 nan 8.270 nan 0.000 0.423 372 G N -0.325 108.522 108.800 0.079 0.000 3.310 372 G HA2 0.375 4.335 3.960 -0.000 0.000 0.176 372 G HA3 0.375 4.335 3.960 -0.000 0.000 0.176 372 G C -0.188 174.956 174.900 0.406 0.000 1.307 372 G CA -0.663 44.541 45.100 0.174 0.000 0.935 372 G HN 0.055 nan 8.290 nan 0.000 0.628 373 R N 0.261 120.982 120.500 0.368 0.000 2.698 373 R HA 0.233 4.573 4.340 -0.000 0.000 0.422 373 R C -0.934 175.701 176.300 0.558 0.000 1.073 373 R CA -0.352 56.032 56.100 0.475 0.000 1.054 373 R CB 0.857 31.312 30.300 0.258 0.000 1.373 373 R HN 0.406 nan 8.270 nan 0.000 0.593 374 D N 1.121 121.785 120.400 0.439 0.000 2.317 374 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 374 D C 1.541 177.915 176.300 0.124 0.000 1.174 374 D CA -0.037 54.095 54.000 0.221 0.000 0.866 374 D CB 1.626 42.495 40.800 0.114 0.000 1.127 374 D HN -0.106 nan 8.370 nan 0.000 0.467 375 V N 3.900 123.597 119.914 -0.363 0.000 2.250 375 V HA -0.301 3.818 4.120 -0.000 0.000 0.250 375 V C 2.475 178.387 176.094 -0.303 0.000 1.060 375 V CA 1.563 63.341 62.300 -0.870 0.000 1.030 375 V CB -0.982 30.286 31.823 -0.925 0.000 0.643 375 V HN 0.551 nan 8.190 nan 0.000 0.445 376 V N -0.212 119.612 119.914 -0.149 0.000 2.358 376 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 376 V C 2.515 178.624 176.094 0.025 0.000 1.047 376 V CA 2.050 64.321 62.300 -0.049 0.000 1.035 376 V CB -0.825 30.974 31.823 -0.039 0.000 0.658 376 V HN 0.562 nan 8.190 nan 0.000 0.452 377 E N -0.883 119.338 120.200 0.036 0.000 2.097 377 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 377 E C 2.050 178.666 176.600 0.027 0.000 1.000 377 E CA 2.093 58.495 56.400 0.003 0.000 0.804 377 E CB -0.199 29.476 29.700 -0.043 0.000 0.740 377 E HN 0.741 nan 8.360 nan 0.000 0.454 378 W N 0.710 122.063 121.300 0.088 0.000 2.441 378 W HA 0.004 4.664 4.660 0.000 0.000 0.302 378 W C 2.156 178.870 176.519 0.325 0.000 1.191 378 W CA 0.294 57.785 57.345 0.242 0.000 1.327 378 W CB -0.450 29.178 29.460 0.280 0.000 1.128 378 W HN 0.021 nan 8.180 nan 0.000 0.522 379 L N -0.029 121.393 121.223 0.332 0.000 1.990 379 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 379 L C 2.664 179.701 176.870 0.279 0.000 1.072 379 L CA 1.723 56.725 54.840 0.269 0.000 0.755 379 L CB -1.553 40.561 42.059 0.091 0.000 0.889 379 L HN 0.171 nan 8.230 nan 0.000 0.432 380 G N -0.702 108.210 108.800 0.188 0.000 2.514 380 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.217 380 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.217 380 G C 1.204 176.210 174.900 0.176 0.000 1.198 380 G CA 0.933 46.115 45.100 0.137 0.000 0.780 380 G HN 0.569 nan 8.290 nan 0.000 0.565 381 W N 0.577 121.901 121.300 0.041 0.000 2.308 381 W HA -0.127 4.533 4.660 -0.000 0.000 0.301 381 W C 2.119 178.737 176.519 0.166 0.000 1.220 381 W CA 1.699 59.063 57.345 0.033 0.000 1.240 381 W CB -0.444 28.952 29.460 -0.108 0.000 1.142 381 W HN 0.125 nan 8.180 nan 0.000 0.521 382 F N 1.424 121.463 119.950 0.150 0.000 2.098 382 F HA -0.133 4.394 4.527 -0.000 0.000 0.294 382 F C 2.507 178.231 175.800 -0.126 0.000 1.107 382 F CA 2.289 60.267 58.000 -0.037 0.000 1.234 382 F CB -0.864 38.295 39.000 0.265 0.000 1.002 382 F HN -0.202 nan 8.300 nan 0.000 0.472 383 E N 0.097 120.307 120.200 0.016 0.000 2.130 383 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 383 E C 1.863 178.349 176.600 -0.190 0.000 0.998 383 E CA 1.516 57.864 56.400 -0.087 0.000 0.806 383 E CB -0.487 29.220 29.700 0.011 0.000 0.738 383 E HN 0.511 nan 8.360 nan 0.000 0.459 384 D N 0.128 120.407 120.400 -0.202 0.000 2.310 384 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 384 D C 1.033 177.114 176.300 -0.365 0.000 0.965 384 D CA 0.680 54.537 54.000 -0.238 0.000 0.879 384 D CB 0.180 40.857 40.800 -0.205 0.000 0.921 384 D HN 0.061 nan 8.370 nan 0.000 0.510 385 Q N 0.110 119.583 119.800 -0.546 0.000 2.212 385 Q HA 0.139 4.479 4.340 -0.000 0.000 0.213 385 Q C -0.380 175.331 176.000 -0.481 0.000 0.874 385 Q CA -0.052 55.394 55.803 -0.595 0.000 0.965 385 Q CB -0.472 27.738 28.738 -0.881 0.000 1.074 385 Q HN 0.212 nan 8.270 nan 0.000 0.473 386 N N 0.614 119.096 118.700 -0.363 0.000 2.713 386 N HA -0.267 4.473 4.740 -0.000 0.000 0.251 386 N C -0.838 174.472 175.510 -0.333 0.000 1.117 386 N CA 0.545 53.434 53.050 -0.269 0.000 0.770 386 N CB -0.381 37.994 38.487 -0.187 0.000 1.137 386 N HN 0.222 nan 8.380 nan 0.000 0.566 387 R N -2.106 118.034 120.500 -0.600 0.000 3.532 387 R HA -0.158 4.182 4.340 -0.000 0.000 0.284 387 R C -0.634 175.318 176.300 -0.579 0.000 1.140 387 R CA 1.090 56.752 56.100 -0.729 0.000 0.768 387 R CB -1.661 28.527 30.300 -0.186 0.000 1.252 387 R HN 0.531 nan 8.270 nan 0.000 0.454 388 K N 0.882 120.881 120.400 -0.668 0.000 2.601 388 K HA 0.326 4.646 4.320 -0.000 0.000 0.249 388 K C -2.458 174.115 176.600 -0.044 0.000 0.966 388 K CA -1.731 54.464 56.287 -0.154 0.000 0.827 388 K CB 2.062 34.504 32.500 -0.096 0.000 1.178 388 K HN -0.237 nan 8.250 nan 0.000 0.437 389 P HA -0.051 nan 4.420 nan 0.000 0.264 389 P C -0.340 177.076 177.300 0.194 0.000 1.193 389 P CA -0.063 63.283 63.100 0.410 0.000 0.763 389 P CB 0.610 32.540 31.700 0.383 0.000 0.810 390 T N 1.128 115.804 114.554 0.204 0.000 2.913 390 T HA 0.203 4.553 4.350 -0.000 0.000 0.297 390 T C -1.612 173.134 174.700 0.077 0.000 1.029 390 T CA -1.674 60.505 62.100 0.132 0.000 1.104 390 T CB 0.160 69.173 68.868 0.242 0.000 0.964 390 T HN 0.137 nan 8.240 nan 0.000 0.532 391 P HA -0.248 nan 4.420 nan 0.000 0.222 391 P C 1.107 178.418 177.300 0.018 0.000 1.147 391 P CA 1.913 65.039 63.100 0.043 0.000 0.958 391 P CB -0.102 31.630 31.700 0.053 0.000 0.788 392 D N -1.146 119.275 120.400 0.035 0.000 2.084 392 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 392 D C 2.046 178.240 176.300 -0.177 0.000 0.990 392 D CA 1.812 55.816 54.000 0.006 0.000 0.826 392 D CB -0.648 40.222 40.800 0.117 0.000 0.971 392 D HN 0.160 nan 8.370 nan 0.000 0.453 393 M N -1.160 118.167 119.600 -0.456 0.000 2.108 393 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 393 M C 2.241 178.354 176.300 -0.312 0.000 1.066 393 M CA 1.416 56.223 55.300 -0.821 0.000 1.107 393 M CB -0.487 31.519 32.600 -0.990 0.000 1.356 393 M HN 0.020 nan 8.290 nan 0.000 0.406 394 M N 0.673 120.178 119.600 -0.158 0.000 2.229 394 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 394 M C 2.218 178.452 176.300 -0.110 0.000 1.063 394 M CA 1.725 56.956 55.300 -0.115 0.000 1.114 394 M CB -0.275 32.334 32.600 0.014 0.000 1.387 394 M HN 0.354 nan 8.290 nan 0.000 0.420 395 Q N -1.248 118.512 119.800 -0.066 0.000 2.079 395 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 395 Q C 1.853 177.819 176.000 -0.057 0.000 0.974 395 Q CA 1.786 57.566 55.803 -0.040 0.000 0.840 395 Q CB -0.589 28.150 28.738 0.001 0.000 0.898 395 Q HN 0.692 nan 8.270 nan 0.000 0.430 396 Y N -0.151 120.039 120.300 -0.183 0.000 2.224 396 Y HA -0.214 4.336 4.550 0.000 0.000 0.289 396 Y C 1.878 177.643 175.900 -0.226 0.000 1.146 396 Y CA 1.711 59.716 58.100 -0.158 0.000 1.182 396 Y CB -0.341 38.037 38.460 -0.135 0.000 0.983 396 Y HN 0.174 nan 8.280 nan 0.000 0.524 397 A N 0.544 123.193 122.820 -0.286 0.000 1.855 397 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 397 A C 2.214 179.563 177.584 -0.392 0.000 1.191 397 A CA 1.921 53.597 52.037 -0.600 0.000 0.613 397 A CB -0.822 17.392 19.000 -1.310 0.000 0.829 397 A HN 0.509 nan 8.150 nan 0.000 0.442 398 K N -0.462 119.804 120.400 -0.223 0.000 2.211 398 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 398 K C 2.096 178.630 176.600 -0.109 0.000 1.047 398 K CA 1.429 57.671 56.287 -0.075 0.000 0.935 398 K CB -0.153 32.336 32.500 -0.019 0.000 0.728 398 K HN 0.417 nan 8.250 nan 0.000 0.452 399 R N -0.459 119.934 120.500 -0.178 0.000 2.119 399 R HA 0.059 4.399 4.340 -0.000 0.000 0.222 399 R C 2.286 178.443 176.300 -0.240 0.000 1.088 399 R CA 0.861 56.849 56.100 -0.187 0.000 0.984 399 R CB -0.135 30.050 30.300 -0.192 0.000 0.884 399 R HN 0.265 nan 8.270 nan 0.000 0.447 400 A N 0.638 123.250 122.820 -0.347 0.000 1.933 400 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 400 A C 2.136 179.623 177.584 -0.162 0.000 1.175 400 A CA 1.928 53.777 52.037 -0.314 0.000 0.628 400 A CB -0.290 18.479 19.000 -0.385 0.000 0.814 400 A HN 0.275 nan 8.150 nan 0.000 0.444 401 V N -2.388 117.465 119.914 -0.102 0.000 3.048 401 V HA 0.230 4.350 4.120 -0.000 0.000 0.241 401 V C 1.368 177.444 176.094 -0.029 0.000 1.129 401 V CA 0.464 62.745 62.300 -0.031 0.000 1.128 401 V CB -1.185 30.671 31.823 0.056 0.000 0.849 401 V HN 0.595 nan 8.190 nan 0.000 0.475 402 M N 1.952 121.532 119.600 -0.033 0.000 2.231 402 M HA 0.272 4.752 4.480 -0.000 0.000 0.299 402 M C 1.345 177.620 176.300 -0.040 0.000 1.076 402 M CA 1.476 56.758 55.300 -0.030 0.000 1.152 402 M CB 0.312 32.893 32.600 -0.031 0.000 1.414 402 M HN 1.098 nan 8.290 nan 0.000 0.439 403 S N -0.038 115.643 115.700 -0.033 0.000 2.061 403 S HA -0.198 4.272 4.470 -0.000 0.000 0.236 403 S C 0.020 174.600 174.600 -0.033 0.000 1.096 403 S CA 0.979 59.159 58.200 -0.034 0.000 1.537 403 S CB -1.919 61.256 63.200 -0.041 0.000 1.961 403 S HN 0.822 nan 8.310 nan 0.000 0.571 404 L N 2.445 123.647 121.223 -0.035 0.000 2.584 404 L HA 0.246 4.587 4.340 -0.000 0.000 0.272 404 L C 0.898 177.755 176.870 -0.023 0.000 1.195 404 L CA 0.700 55.522 54.840 -0.030 0.000 0.920 404 L CB 0.333 42.376 42.059 -0.027 0.000 1.173 404 L HN 0.563 nan 8.230 nan 0.000 0.489 405 Q N 1.293 121.080 119.800 -0.020 0.000 2.572 405 Q HA 0.494 4.834 4.340 -0.000 0.000 0.284 405 Q C 0.510 176.501 176.000 -0.014 0.000 1.091 405 Q CA -0.420 55.373 55.803 -0.016 0.000 0.840 405 Q CB 1.694 30.423 28.738 -0.016 0.000 1.433 405 Q HN 0.734 nan 8.270 nan 0.000 0.471 406 G N 0.935 109.728 108.800 -0.012 0.000 2.338 406 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.296 406 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.296 406 G C -0.470 174.424 174.900 -0.009 0.000 1.040 406 G CA 0.114 45.208 45.100 -0.011 0.000 1.004 406 G HN 0.263 nan 8.290 nan 0.000 0.509 407 L N -0.301 120.918 121.223 -0.007 0.000 2.326 407 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 407 L C 1.254 178.125 176.870 0.001 0.000 1.092 407 L CA -0.772 54.066 54.840 -0.003 0.000 0.810 407 L CB 0.882 42.940 42.059 -0.001 0.000 1.153 407 L HN 0.255 nan 8.230 nan 0.000 0.439 408 R N 1.714 122.217 120.500 0.005 0.000 2.459 408 R HA 0.265 4.605 4.340 -0.000 0.000 0.281 408 R C -0.360 175.948 176.300 0.015 0.000 1.050 408 R CA -0.732 55.372 56.100 0.007 0.000 1.055 408 R CB 1.108 31.411 30.300 0.005 0.000 1.045 408 R HN 0.494 nan 8.270 nan 0.000 0.495 409 E N 1.573 121.781 120.200 0.013 0.000 2.404 409 E HA -0.081 4.269 4.350 -0.000 0.000 0.261 409 E C 0.023 176.637 176.600 0.024 0.000 1.074 409 E CA 0.038 56.448 56.400 0.017 0.000 0.917 409 E CB 0.450 30.157 29.700 0.011 0.000 0.965 409 E HN 0.357 nan 8.360 nan 0.000 0.433 410 K N 0.653 121.069 120.400 0.027 0.000 3.193 410 K HA -0.189 4.131 4.320 -0.000 0.000 0.294 410 K C -0.644 175.987 176.600 0.051 0.000 1.185 410 K CA 1.255 57.559 56.287 0.029 0.000 0.866 410 K CB -2.075 30.439 32.500 0.024 0.000 1.227 410 K HN 0.780 nan 8.250 nan 0.000 0.467 411 T N -1.802 112.788 114.554 0.061 0.000 2.928 411 T HA 0.461 4.811 4.350 -0.000 0.000 0.284 411 T C 1.743 176.515 174.700 0.120 0.000 1.008 411 T CA -0.310 61.838 62.100 0.080 0.000 1.057 411 T CB 1.198 70.099 68.868 0.055 0.000 1.018 411 T HN 0.159 nan 8.240 nan 0.000 0.493 412 I N 0.470 121.120 120.570 0.134 0.000 2.423 412 I HA 0.148 4.318 4.170 -0.000 0.000 0.254 412 I C 2.178 178.378 176.117 0.139 0.000 1.151 412 I CA 1.419 62.821 61.300 0.170 0.000 1.421 412 I CB -1.262 36.754 38.000 0.026 0.000 1.079 412 I HN 0.752 nan 8.210 nan 0.000 0.431 413 G N 1.372 110.216 108.800 0.072 0.000 2.552 413 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.216 413 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.216 413 G C 1.664 176.594 174.900 0.050 0.000 1.240 413 G CA 1.137 46.263 45.100 0.043 0.000 0.796 413 G HN 0.542 nan 8.290 nan 0.000 0.568 414 K N -0.631 119.801 120.400 0.053 0.000 2.281 414 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 414 K C 2.036 178.659 176.600 0.038 0.000 1.046 414 K CA 1.331 57.638 56.287 0.034 0.000 0.938 414 K CB -0.373 32.148 32.500 0.035 0.000 0.737 414 K HN 0.523 nan 8.250 nan 0.000 0.458 415 Y N 0.088 120.366 120.300 -0.036 0.000 2.114 415 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 415 Y C 2.165 177.998 175.900 -0.112 0.000 1.119 415 Y CA 1.700 59.761 58.100 -0.064 0.000 1.108 415 Y CB -0.538 37.925 38.460 0.005 0.000 0.995 415 Y HN 0.107 nan 8.280 nan 0.000 0.491 416 A N 0.868 123.598 122.820 -0.151 0.000 1.884 416 A HA -0.369 3.951 4.320 -0.000 0.000 0.219 416 A C 2.209 179.665 177.584 -0.214 0.000 1.197 416 A CA 2.583 54.479 52.037 -0.235 0.000 0.637 416 A CB -1.044 18.006 19.000 0.084 0.000 0.827 416 A HN 0.600 nan 8.150 nan 0.000 0.450 417 K N -0.572 119.771 120.400 -0.094 0.000 2.209 417 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 417 K C 2.005 178.536 176.600 -0.114 0.000 1.048 417 K CA 1.722 57.977 56.287 -0.054 0.000 0.940 417 K CB -0.184 32.297 32.500 -0.031 0.000 0.729 417 K HN 0.390 nan 8.250 nan 0.000 0.451 418 S N 0.177 115.751 115.700 -0.210 0.000 2.406 418 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 418 S C 1.594 176.003 174.600 -0.319 0.000 1.030 418 S CA 0.839 58.912 58.200 -0.212 0.000 0.958 418 S CB -0.113 62.974 63.200 -0.188 0.000 0.811 418 S HN 0.372 nan 8.310 nan 0.000 0.489 419 E N 0.628 120.460 120.200 -0.613 0.000 2.150 419 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 419 E C 1.105 177.349 176.600 -0.592 0.000 0.985 419 E CA 1.354 57.259 56.400 -0.825 0.000 0.814 419 E CB -0.068 28.728 29.700 -1.507 0.000 0.752 419 E HN 0.640 nan 8.360 nan 0.000 0.466 420 F N -1.073 118.788 119.950 -0.149 0.000 2.549 420 F HA 0.192 4.719 4.527 -0.000 0.000 0.275 420 F C 0.816 176.572 175.800 -0.073 0.000 0.990 420 F CA -0.557 57.387 58.000 -0.093 0.000 1.274 420 F CB 0.391 39.336 39.000 -0.093 0.000 1.064 420 F HN -0.183 nan 8.300 nan 0.000 0.715 421 D N 2.860 123.318 120.400 0.097 0.000 2.352 421 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 421 D C -0.577 175.730 176.300 0.012 0.000 1.224 421 D CA 0.444 54.467 54.000 0.038 0.000 0.879 421 D CB 0.067 40.874 40.800 0.012 0.000 1.057 421 D HN 0.399 nan 8.370 nan 0.000 0.491 422 K N 0.000 120.411 120.400 0.018 0.000 2.780 422 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 422 K CA 0.000 56.291 56.287 0.007 0.000 0.838 422 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543