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 2etf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVTINNFNYN DPIDNNNIIM MEPPFARGTG RYYKAFKITD RIWIIPERYT DATA SEQUENCE FGYKPEDFNK SSGIFNRDVX EYYDPDYLNT NDKKNIFLQT MIKLFNRIKS DATA SEQUENCE KPLGEKLLEM IINGIPYLGD RRVPLEEFNT NIASVTVNKL ISNPGEVERK DATA SEQUENCE KGIFANLIIF GPGPVLNENE TIDIGIQNHF ASREGFGGIM QMKFCPEYVS DATA SEQUENCE VFNNVQENKG ASIFNRRGYF SDPALILMHE LIHVLHGLYG IKVDDLPIVP DATA SEQUENCE XXXXXFMQST DAIQAEELYT FGGQDPSIIT PSTDKSIYDK VLQNFRGIVD DATA SEQUENCE RLNKVLVCIS DPNININIYK NKFKDKYKFV EDSEGKYSID VESFDKLYKS DATA SEQUENCE LMFGFTETNI AENYKIKTRA SYFSDSLPPV KIKNLLDNEI YTIEEGFNIS DATA SEQUENCE DKDMEKEYRG QNKAINKQAY EEISKEHLAV YKIQMCK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 2 V N 1.517 121.432 119.914 0.003 0.000 2.461 2 V HA 0.442 4.561 4.120 -0.002 0.000 0.275 2 V C 0.241 176.338 176.094 0.005 0.000 1.047 2 V CA 0.170 62.475 62.300 0.008 0.000 0.955 2 V CB 1.399 33.237 31.823 0.025 0.000 0.988 2 V HN 0.698 nan 8.190 nan 0.000 0.471 3 T N 6.708 121.258 114.554 -0.006 0.000 2.795 3 T HA 0.601 4.951 4.350 -0.002 0.000 0.282 3 T C -0.133 174.550 174.700 -0.029 0.000 0.980 3 T CA -0.124 61.963 62.100 -0.021 0.000 1.012 3 T CB 0.938 69.787 68.868 -0.032 0.000 0.936 3 T HN 0.389 nan 8.240 nan 0.000 0.457 4 I N 4.276 124.822 120.570 -0.039 0.000 2.359 4 I HA 0.229 4.398 4.170 -0.002 0.000 0.284 4 I C 0.239 176.264 176.117 -0.153 0.000 1.018 4 I CA -0.912 60.346 61.300 -0.070 0.000 1.173 4 I CB 0.734 38.730 38.000 -0.008 0.000 1.326 4 I HN 0.519 nan 8.210 nan 0.000 0.462 5 N N 5.456 124.031 118.700 -0.208 0.000 2.381 5 N HA 0.126 4.865 4.740 -0.002 0.000 0.241 5 N C -0.418 174.697 175.510 -0.659 0.000 1.279 5 N CA 0.304 53.160 53.050 -0.324 0.000 0.896 5 N CB 0.565 38.929 38.487 -0.204 0.000 1.118 5 N HN 0.531 nan 8.380 nan 0.000 0.438 6 N N 0.333 118.639 118.700 -0.657 0.000 2.238 6 N HA 0.548 5.287 4.740 -0.002 0.000 0.302 6 N C -1.213 173.909 175.510 -0.648 0.000 1.072 6 N CA -0.255 52.370 53.050 -0.710 0.000 0.792 6 N CB 1.589 39.894 38.487 -0.304 0.000 1.425 6 N HN 0.349 nan 8.380 nan 0.000 0.478 7 F N -0.955 119.011 119.950 0.027 0.000 2.807 7 F HA 0.465 4.991 4.527 -0.001 0.000 0.316 7 F C -0.992 174.816 175.800 0.013 0.000 1.162 7 F CA -1.205 56.834 58.000 0.066 0.000 0.910 7 F CB 0.720 39.837 39.000 0.196 0.000 1.314 7 F HN 0.134 nan 8.300 nan 0.000 0.454 8 N N -0.137 118.754 118.700 0.319 0.000 2.328 8 N HA 0.191 4.930 4.740 -0.002 0.000 0.299 8 N C -0.153 175.441 175.510 0.141 0.000 1.179 8 N CA -0.621 52.537 53.050 0.179 0.000 0.793 8 N CB 2.005 40.573 38.487 0.135 0.000 1.366 8 N HN 0.827 nan 8.380 nan 0.000 0.493 9 Y N 1.721 121.995 120.300 -0.044 0.000 2.165 9 Y HA -0.080 4.469 4.550 -0.002 0.000 0.286 9 Y C 1.618 177.633 175.900 0.192 0.000 1.155 9 Y CA 1.799 59.883 58.100 -0.028 0.000 1.164 9 Y CB -0.025 38.414 38.460 -0.035 0.000 0.978 9 Y HN 0.512 nan 8.280 nan 0.000 0.513 10 N N 0.667 119.438 118.700 0.118 0.000 2.515 10 N HA -0.081 4.658 4.740 -0.002 0.000 0.185 10 N C -0.501 175.036 175.510 0.046 0.000 1.109 10 N CA 0.617 53.702 53.050 0.059 0.000 0.903 10 N CB -0.434 38.116 38.487 0.104 0.000 0.969 10 N HN 0.353 nan 8.380 nan 0.000 0.450 11 D N 2.288 122.747 120.400 0.098 0.000 2.458 11 D HA 0.059 4.698 4.640 -0.002 0.000 0.243 11 D C -1.893 174.438 176.300 0.052 0.000 1.146 11 D CA -0.851 53.214 54.000 0.108 0.000 0.877 11 D CB 0.658 41.578 40.800 0.200 0.000 1.176 11 D HN 0.207 nan 8.370 nan 0.000 0.461 12 P HA 0.024 nan 4.420 nan 0.000 0.269 12 P C 0.139 177.414 177.300 -0.041 0.000 1.217 12 P CA -0.202 62.888 63.100 -0.017 0.000 0.783 12 P CB 0.772 32.468 31.700 -0.007 0.000 0.898 13 I N 2.190 122.714 120.570 -0.077 0.000 2.533 13 I HA -0.076 4.093 4.170 -0.002 0.000 0.284 13 I C 1.110 177.191 176.117 -0.059 0.000 1.109 13 I CA 0.645 61.885 61.300 -0.101 0.000 1.412 13 I CB 0.312 38.238 38.000 -0.123 0.000 1.396 13 I HN 0.453 nan 8.210 nan 0.000 0.543 14 D N 3.376 123.749 120.400 -0.046 0.000 2.474 14 D HA 0.027 4.666 4.640 -0.002 0.000 0.213 14 D C 0.199 176.493 176.300 -0.011 0.000 1.120 14 D CA -0.343 53.648 54.000 -0.017 0.000 0.836 14 D CB -0.135 40.671 40.800 0.010 0.000 1.019 14 D HN 0.608 nan 8.370 nan 0.000 0.507 15 N N -0.044 118.645 118.700 -0.019 0.000 2.758 15 N HA -0.244 4.495 4.740 -0.002 0.000 0.248 15 N C -0.086 175.448 175.510 0.041 0.000 1.076 15 N CA 0.853 53.901 53.050 -0.004 0.000 0.696 15 N CB -1.173 37.296 38.487 -0.029 0.000 0.979 15 N HN 0.568 nan 8.380 nan 0.000 0.550 16 N N -0.888 117.856 118.700 0.073 0.000 3.192 16 N HA 0.111 4.850 4.740 -0.002 0.000 0.293 16 N C 0.365 175.952 175.510 0.128 0.000 1.008 16 N CA -0.216 52.891 53.050 0.095 0.000 1.375 16 N CB 0.176 38.696 38.487 0.055 0.000 1.032 16 N HN 0.005 nan 8.380 nan 0.000 1.227 17 N N 0.128 118.875 118.700 0.079 0.000 2.388 17 N HA 0.371 5.110 4.740 -0.002 0.000 0.176 17 N C -0.618 174.898 175.510 0.010 0.000 1.062 17 N CA 0.432 53.506 53.050 0.040 0.000 0.895 17 N CB 0.969 39.540 38.487 0.140 0.000 1.018 17 N HN 0.313 nan 8.380 nan 0.000 0.456 18 I N 1.957 122.512 120.570 -0.026 0.000 2.439 18 I HA 0.383 4.552 4.170 -0.002 0.000 0.283 18 I C -0.520 175.492 176.117 -0.175 0.000 1.023 18 I CA -0.721 60.417 61.300 -0.269 0.000 1.100 18 I CB 1.277 39.076 38.000 -0.335 0.000 1.238 18 I HN -0.079 nan 8.210 nan 0.000 0.445 19 I N 1.892 122.354 120.570 -0.181 0.000 3.466 19 I HA 0.646 4.815 4.170 -0.002 0.000 0.311 19 I C -1.245 174.750 176.117 -0.204 0.000 1.155 19 I CA -1.157 60.043 61.300 -0.166 0.000 0.959 19 I CB 2.258 40.173 38.000 -0.143 0.000 1.332 19 I HN 0.215 nan 8.210 nan 0.000 0.483 20 M N 3.585 123.088 119.600 -0.161 0.000 2.072 20 M HA 0.489 4.968 4.480 -0.002 0.000 0.331 20 M C -0.679 175.643 176.300 0.037 0.000 1.004 20 M CA -0.489 54.765 55.300 -0.077 0.000 0.952 20 M CB 0.862 33.372 32.600 -0.149 0.000 1.511 20 M HN 0.771 nan 8.290 nan 0.000 0.422 21 M N 1.995 121.645 119.600 0.083 0.000 2.535 21 M HA 0.558 5.037 4.480 -0.002 0.000 0.314 21 M C -0.766 175.606 176.300 0.120 0.000 1.153 21 M CA -0.401 54.946 55.300 0.078 0.000 0.924 21 M CB 2.569 35.004 32.600 -0.275 0.000 1.710 21 M HN 0.618 nan 8.290 nan 0.000 0.451 22 E N 5.370 125.539 120.200 -0.052 0.000 2.089 22 E HA 0.408 4.757 4.350 -0.002 0.000 0.284 22 E C -2.385 174.181 176.600 -0.056 0.000 1.023 22 E CA -2.143 54.107 56.400 -0.251 0.000 0.819 22 E CB 0.882 30.227 29.700 -0.592 0.000 1.076 22 E HN 0.446 nan 8.360 nan 0.000 0.396 23 P HA 0.027 nan 4.420 nan 0.000 0.270 23 P C -2.310 174.949 177.300 -0.070 0.000 1.223 23 P CA -1.109 62.037 63.100 0.076 0.000 0.785 23 P CB 0.458 32.351 31.700 0.322 0.000 0.923 24 P HA -0.158 nan 4.420 nan 0.000 0.216 24 P C 1.323 178.496 177.300 -0.213 0.000 1.157 24 P CA 1.795 64.727 63.100 -0.281 0.000 0.880 24 P CB -0.380 31.031 31.700 -0.481 0.000 0.791 25 F N -1.586 118.224 119.950 -0.234 0.000 2.604 25 F HA 0.045 4.571 4.527 -0.002 0.000 0.298 25 F C 1.937 177.727 175.800 -0.016 0.000 1.131 25 F CA 0.186 58.073 58.000 -0.188 0.000 1.457 25 F CB -0.206 38.566 39.000 -0.381 0.000 1.095 25 F HN -0.090 nan 8.300 nan 0.000 0.574 26 A N 0.253 123.186 122.820 0.189 0.000 2.500 26 A HA 0.143 4.462 4.320 -0.002 0.000 0.267 26 A C 0.810 178.421 177.584 0.045 0.000 1.290 26 A CA -0.443 51.709 52.037 0.192 0.000 0.928 26 A CB -0.316 18.872 19.000 0.312 0.000 1.066 26 A HN 0.143 nan 8.150 nan 0.000 0.516 27 R N 0.071 120.582 120.500 0.019 0.000 2.522 27 R HA 0.292 4.631 4.340 -0.002 0.000 0.284 27 R C 1.331 177.618 176.300 -0.021 0.000 1.032 27 R CA 1.416 57.501 56.100 -0.026 0.000 1.049 27 R CB 0.010 30.298 30.300 -0.021 0.000 0.956 27 R HN 0.780 nan 8.270 nan 0.000 0.422 28 G N 2.413 111.187 108.800 -0.044 0.000 2.299 28 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.237 28 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.237 28 G C 0.165 175.046 174.900 -0.032 0.000 1.027 28 G CA 0.456 45.539 45.100 -0.027 0.000 0.619 28 G HN 0.766 nan 8.290 nan 0.000 0.513 29 T N -0.432 114.097 114.554 -0.041 0.000 2.747 29 T HA 0.558 4.907 4.350 -0.002 0.000 0.301 29 T C 1.261 175.897 174.700 -0.106 0.000 0.952 29 T CA 0.717 62.793 62.100 -0.040 0.000 0.983 29 T CB 1.228 70.092 68.868 -0.006 0.000 0.930 29 T HN 1.471 nan 8.240 nan 0.000 0.494 30 G N 3.940 112.694 108.800 -0.077 0.000 3.250 30 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.216 30 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.216 30 G C 0.336 175.160 174.900 -0.127 0.000 1.091 30 G CA -0.559 44.495 45.100 -0.076 0.000 1.654 30 G HN 0.809 nan 8.290 nan 0.000 0.551 31 R N 0.123 120.452 120.500 -0.286 0.000 2.215 31 R HA 0.468 4.807 4.340 -0.002 0.000 0.336 31 R C -1.256 174.739 176.300 -0.510 0.000 0.996 31 R CA -0.577 55.347 56.100 -0.294 0.000 0.847 31 R CB 0.943 31.128 30.300 -0.191 0.000 1.127 31 R HN 0.270 nan 8.270 nan 0.000 0.465 32 Y N 1.930 122.016 120.300 -0.357 0.000 2.409 32 Y HA 0.409 4.958 4.550 -0.002 0.000 0.339 32 Y C -0.387 175.231 175.900 -0.470 0.000 1.033 32 Y CA -0.822 57.110 58.100 -0.280 0.000 1.094 32 Y CB 1.396 39.758 38.460 -0.162 0.000 1.210 32 Y HN 0.406 nan 8.280 nan 0.000 0.456 33 Y N 0.091 120.487 120.300 0.159 0.000 2.536 33 Y HA 0.377 4.927 4.550 -0.001 0.000 0.347 33 Y C -0.145 175.798 175.900 0.072 0.000 1.000 33 Y CA -1.728 56.451 58.100 0.131 0.000 1.051 33 Y CB 1.539 40.103 38.460 0.172 0.000 1.259 33 Y HN 0.370 nan 8.280 nan 0.000 0.468 34 K N 1.969 122.504 120.400 0.226 0.000 2.382 34 K HA 0.503 4.822 4.320 -0.002 0.000 0.286 34 K C -0.704 175.895 176.600 -0.002 0.000 1.062 34 K CA -0.017 56.280 56.287 0.018 0.000 1.000 34 K CB -0.064 32.434 32.500 -0.004 0.000 0.954 34 K HN 0.771 nan 8.250 nan 0.000 0.470 35 A N 4.668 127.370 122.820 -0.197 0.000 2.317 35 A HA 0.609 4.928 4.320 -0.002 0.000 0.327 35 A C -1.206 176.245 177.584 -0.222 0.000 1.178 35 A CA -0.673 51.328 52.037 -0.059 0.000 0.817 35 A CB 0.412 19.371 19.000 -0.069 0.000 1.189 35 A HN 0.623 nan 8.150 nan 0.000 0.489 36 F N 1.580 121.613 119.950 0.137 0.000 2.427 36 F HA 0.364 4.890 4.527 -0.001 0.000 0.348 36 F C 0.659 176.311 175.800 -0.246 0.000 1.125 36 F CA -0.484 57.333 58.000 -0.305 0.000 0.989 36 F CB 1.960 40.432 39.000 -0.880 0.000 1.165 36 F HN 0.541 nan 8.300 nan 0.000 0.442 37 K N 4.670 124.835 120.400 -0.391 0.000 2.294 37 K HA 0.168 4.488 4.320 -0.002 0.000 0.288 37 K C 1.115 177.657 176.600 -0.097 0.000 1.072 37 K CA 0.068 55.889 56.287 -0.778 0.000 0.960 37 K CB 0.283 32.084 32.500 -1.166 0.000 1.043 37 K HN 0.865 nan 8.250 nan 0.000 0.455 38 I N 2.841 123.351 120.570 -0.100 0.000 2.500 38 I HA -0.147 4.022 4.170 -0.002 0.000 0.252 38 I C 0.505 176.513 176.117 -0.182 0.000 1.142 38 I CA 1.061 62.317 61.300 -0.074 0.000 1.451 38 I CB 0.367 38.146 38.000 -0.369 0.000 1.093 38 I HN 0.717 nan 8.210 nan 0.000 0.430 39 T N -3.453 110.979 114.554 -0.203 0.000 2.762 39 T HA 0.250 4.599 4.350 -0.002 0.000 0.301 39 T C -0.977 173.621 174.700 -0.172 0.000 1.299 39 T CA -0.981 61.045 62.100 -0.122 0.000 1.005 39 T CB 1.215 70.075 68.868 -0.012 0.000 1.377 39 T HN -0.171 nan 8.240 nan 0.000 0.504 40 D N 1.464 121.801 120.400 -0.105 0.000 2.488 40 D HA 0.227 4.866 4.640 -0.002 0.000 0.238 40 D C 0.977 177.240 176.300 -0.062 0.000 1.138 40 D CA 0.390 54.336 54.000 -0.090 0.000 0.873 40 D CB 0.348 41.126 40.800 -0.036 0.000 1.183 40 D HN 0.628 nan 8.370 nan 0.000 0.458 41 R N 0.323 120.805 120.500 -0.031 0.000 3.953 41 R HA -0.215 4.124 4.340 -0.002 0.000 0.448 41 R C -0.100 176.263 176.300 0.104 0.000 1.016 41 R CA 0.849 57.004 56.100 0.092 0.000 1.398 41 R CB -2.029 28.324 30.300 0.089 0.000 2.021 41 R HN 0.561 nan 8.270 nan 0.000 0.538 42 I N 0.345 120.877 120.570 -0.063 0.000 2.362 42 I HA 0.338 4.507 4.170 -0.002 0.000 0.289 42 I C -0.102 175.909 176.117 -0.177 0.000 0.994 42 I CA -0.580 60.723 61.300 0.006 0.000 1.158 42 I CB 1.008 39.050 38.000 0.070 0.000 1.315 42 I HN -0.114 nan 8.210 nan 0.000 0.451 43 W N 6.438 127.749 121.300 0.018 0.000 2.719 43 W HA 0.715 5.375 4.660 -0.001 0.000 0.352 43 W C -0.569 175.945 176.519 -0.009 0.000 1.085 43 W CA -0.473 56.871 57.345 -0.002 0.000 1.187 43 W CB 1.349 30.793 29.460 -0.026 0.000 1.417 43 W HN 0.138 nan 8.180 nan 0.000 0.557 44 I N 3.046 123.789 120.570 0.288 0.000 2.466 44 I HA 0.364 4.533 4.170 -0.002 0.000 0.289 44 I C -0.710 175.571 176.117 0.274 0.000 1.026 44 I CA -0.818 60.625 61.300 0.239 0.000 1.078 44 I CB 1.409 39.563 38.000 0.255 0.000 1.249 44 I HN 0.164 nan 8.210 nan 0.000 0.429 45 I N 8.055 128.685 120.570 0.100 0.000 2.428 45 I HA 0.263 4.432 4.170 -0.002 0.000 0.279 45 I C -2.034 174.182 176.117 0.166 0.000 1.040 45 I CA -1.631 59.739 61.300 0.115 0.000 1.171 45 I CB 1.499 39.400 38.000 -0.165 0.000 1.312 45 I HN 0.299 nan 8.210 nan 0.000 0.470 46 P HA 0.104 nan 4.420 nan 0.000 0.232 46 P C -0.505 176.708 177.300 -0.145 0.000 1.738 46 P CA 0.361 63.434 63.100 -0.045 0.000 0.948 46 P CB 0.066 31.805 31.700 0.064 0.000 1.943 47 E N 0.808 120.991 120.200 -0.029 0.000 2.392 47 E HA 0.382 4.731 4.350 -0.002 0.000 0.269 47 E C 0.129 176.764 176.600 0.058 0.000 0.924 47 E CA -1.134 55.266 56.400 -0.001 0.000 0.784 47 E CB 2.063 31.795 29.700 0.053 0.000 1.292 47 E HN 0.211 nan 8.360 nan 0.000 0.447 48 R N 0.720 121.232 120.500 0.021 0.000 2.539 48 R HA 0.146 4.485 4.340 -0.002 0.000 0.275 48 R C -0.340 176.041 176.300 0.135 0.000 1.077 48 R CA -0.315 55.855 56.100 0.117 0.000 1.097 48 R CB 0.396 30.728 30.300 0.054 0.000 1.018 48 R HN 0.495 nan 8.270 nan 0.000 0.483 49 Y N 2.152 122.528 120.300 0.126 0.000 2.584 49 Y HA -0.036 4.513 4.550 -0.001 0.000 0.351 49 Y C 1.083 177.103 175.900 0.201 0.000 1.030 49 Y CA 0.439 58.573 58.100 0.056 0.000 1.332 49 Y CB 0.585 39.122 38.460 0.129 0.000 1.148 49 Y HN 0.648 nan 8.280 nan 0.000 0.528 50 T N 1.689 116.101 114.554 -0.237 0.000 3.054 50 T HA 0.216 4.565 4.350 -0.002 0.000 0.255 50 T C -0.075 174.512 174.700 -0.188 0.000 1.035 50 T CA -0.311 61.758 62.100 -0.051 0.000 0.941 50 T CB -0.595 68.103 68.868 -0.284 0.000 1.026 50 T HN 0.303 nan 8.240 nan 0.000 0.533 51 F N 2.733 122.528 119.950 -0.259 0.000 2.519 51 F HA 0.494 5.020 4.527 -0.002 0.000 0.375 51 F C 1.677 177.323 175.800 -0.256 0.000 1.084 51 F CA 0.434 58.261 58.000 -0.288 0.000 1.147 51 F CB -0.136 38.588 39.000 -0.460 0.000 1.088 51 F HN 0.324 nan 8.300 nan 0.000 0.555 52 G N 2.342 111.057 108.800 -0.143 0.000 2.137 52 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.237 52 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.237 52 G C -0.643 173.967 174.900 -0.483 0.000 1.002 52 G CA -0.493 44.411 45.100 -0.326 0.000 0.702 52 G HN 0.635 nan 8.290 nan 0.000 0.515 53 Y N -0.730 119.596 120.300 0.043 0.000 2.524 53 Y HA 0.621 5.170 4.550 -0.002 0.000 0.347 53 Y C 0.442 176.408 175.900 0.109 0.000 1.005 53 Y CA -1.219 56.925 58.100 0.073 0.000 1.025 53 Y CB 1.716 40.235 38.460 0.099 0.000 1.275 53 Y HN 0.029 nan 8.280 nan 0.000 0.460 54 K N 2.638 123.216 120.400 0.296 0.000 2.123 54 K HA 0.327 4.647 4.320 -0.002 0.000 0.259 54 K C -2.182 174.595 176.600 0.294 0.000 0.960 54 K CA -1.849 54.560 56.287 0.203 0.000 0.872 54 K CB 1.284 33.858 32.500 0.123 0.000 1.079 54 K HN 0.245 nan 8.250 nan 0.000 0.440 55 P HA -0.261 nan 4.420 nan 0.000 0.220 55 P C 0.697 178.131 177.300 0.224 0.000 1.144 55 P CA 1.231 64.432 63.100 0.168 0.000 0.800 55 P CB 0.173 31.884 31.700 0.019 0.000 0.772 56 E N -0.776 119.516 120.200 0.155 0.000 2.274 56 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 56 E C 0.878 177.527 176.600 0.082 0.000 0.996 56 E CA 0.890 57.346 56.400 0.092 0.000 0.840 56 E CB -0.757 28.969 29.700 0.044 0.000 0.772 56 E HN 0.245 nan 8.360 nan 0.000 0.491 57 D N 0.567 121.042 120.400 0.125 0.000 2.219 57 D HA -0.088 4.552 4.640 -0.002 0.000 0.205 57 D C 1.366 177.630 176.300 -0.061 0.000 0.970 57 D CA 0.739 54.743 54.000 0.007 0.000 0.851 57 D CB -0.256 40.537 40.800 -0.010 0.000 0.943 57 D HN 0.264 nan 8.370 nan 0.000 0.488 58 F N 0.936 120.889 119.950 0.006 0.000 2.558 58 F HA 0.008 4.534 4.527 -0.002 0.000 0.298 58 F C 1.137 176.948 175.800 0.019 0.000 1.119 58 F CA 0.140 58.155 58.000 0.025 0.000 1.451 58 F CB -0.184 38.804 39.000 -0.021 0.000 1.091 58 F HN -0.227 nan 8.300 nan 0.000 0.563 59 N N 1.261 120.013 118.700 0.086 0.000 2.503 59 N HA 0.083 4.822 4.740 -0.002 0.000 0.267 59 N C 0.102 175.463 175.510 -0.248 0.000 1.214 59 N CA -0.098 52.926 53.050 -0.044 0.000 0.959 59 N CB 0.584 39.041 38.487 -0.051 0.000 1.142 59 N HN 0.119 nan 8.380 nan 0.000 0.455 60 K N 0.120 120.398 120.400 -0.203 0.000 2.180 60 K HA 0.127 4.446 4.320 -0.002 0.000 0.251 60 K C 0.637 177.064 176.600 -0.288 0.000 1.014 60 K CA -0.422 55.699 56.287 -0.277 0.000 0.913 60 K CB 0.403 32.819 32.500 -0.140 0.000 1.008 60 K HN 0.667 nan 8.250 nan 0.000 0.490 61 S N -0.069 115.464 115.700 -0.277 0.000 2.584 61 S HA -0.044 4.425 4.470 -0.002 0.000 0.270 61 S C 1.281 175.824 174.600 -0.094 0.000 1.346 61 S CA 0.004 58.091 58.200 -0.187 0.000 1.018 61 S CB 1.220 64.339 63.200 -0.135 0.000 0.899 61 S HN 0.680 nan 8.310 nan 0.000 0.542 62 S N 1.900 117.563 115.700 -0.062 0.000 2.441 62 S HA 0.172 4.641 4.470 -0.002 0.000 0.242 62 S C 1.026 175.632 174.600 0.009 0.000 1.018 62 S CA 0.584 58.769 58.200 -0.025 0.000 0.988 62 S CB -1.129 62.062 63.200 -0.015 0.000 0.778 62 S HN 1.625 nan 8.310 nan 0.000 0.498 63 G N 0.241 109.056 108.800 0.026 0.000 2.488 63 G HA2 0.464 4.423 3.960 -0.002 0.000 0.301 63 G HA3 0.464 4.423 3.960 -0.002 0.000 0.301 63 G C 0.317 175.250 174.900 0.055 0.000 1.339 63 G CA -0.423 44.714 45.100 0.061 0.000 0.803 63 G HN 0.491 nan 8.290 nan 0.000 0.482 64 I N -2.326 118.260 120.570 0.026 0.000 2.286 64 I HA 0.039 4.208 4.170 -0.002 0.000 0.248 64 I C 2.222 178.268 176.117 -0.119 0.000 1.115 64 I CA 1.459 62.705 61.300 -0.091 0.000 1.392 64 I CB -0.385 37.475 38.000 -0.234 0.000 1.065 64 I HN 0.271 nan 8.210 nan 0.000 0.418 65 F N 2.801 122.753 119.950 0.005 0.000 2.293 65 F HA -0.142 4.384 4.527 -0.002 0.000 0.300 65 F C 1.879 177.676 175.800 -0.005 0.000 1.086 65 F CA 1.410 59.410 58.000 0.000 0.000 1.375 65 F CB -0.687 38.312 39.000 -0.001 0.000 1.045 65 F HN 0.390 nan 8.300 nan 0.000 0.516 66 N N -0.480 118.314 118.700 0.157 0.000 2.238 66 N HA 0.050 4.789 4.740 -0.002 0.000 0.222 66 N C -0.097 175.431 175.510 0.030 0.000 1.133 66 N CA -0.129 52.967 53.050 0.076 0.000 0.854 66 N CB -0.202 38.316 38.487 0.051 0.000 1.041 66 N HN 0.024 nan 8.380 nan 0.000 0.510 67 R N 0.273 120.787 120.500 0.024 0.000 2.490 67 R HA 0.180 4.519 4.340 -0.002 0.000 0.278 67 R C -0.978 175.331 176.300 0.014 0.000 1.069 67 R CA -0.375 55.735 56.100 0.016 0.000 1.080 67 R CB 0.613 30.928 30.300 0.025 0.000 1.030 67 R HN 0.157 nan 8.270 nan 0.000 0.491 68 D N 2.371 122.793 120.400 0.037 0.000 2.414 68 D HA 0.165 4.804 4.640 -0.002 0.000 0.232 68 D C 0.169 176.471 176.300 0.003 0.000 1.070 68 D CA -0.641 53.373 54.000 0.022 0.000 0.839 68 D CB 1.239 42.072 40.800 0.056 0.000 1.079 68 D HN 0.262 nan 8.370 nan 0.000 0.521 72 Y N 3.067 123.232 120.300 -0.224 0.000 2.326 72 Y HA 0.468 5.017 4.550 -0.001 0.000 0.337 72 Y C -1.387 174.268 175.900 -0.409 0.000 1.023 72 Y CA -0.271 57.708 58.100 -0.201 0.000 1.143 72 Y CB 0.660 38.975 38.460 -0.241 0.000 1.183 72 Y HN 0.395 nan 8.280 nan 0.000 0.485 73 Y N 3.874 123.627 120.300 -0.912 0.000 2.468 73 Y HA 0.449 4.998 4.550 -0.002 0.000 0.342 73 Y C -0.467 174.878 175.900 -0.925 0.000 1.021 73 Y CA -0.930 56.749 58.100 -0.701 0.000 1.079 73 Y CB 1.787 40.010 38.460 -0.396 0.000 1.226 73 Y HN 0.539 nan 8.280 nan 0.000 0.460 74 D N 3.391 123.602 120.400 -0.315 0.000 2.296 74 D HA 0.103 4.742 4.640 -0.002 0.000 0.224 74 D C -2.464 173.867 176.300 0.052 0.000 1.324 74 D CA -1.284 52.630 54.000 -0.144 0.000 0.940 74 D CB 1.971 42.744 40.800 -0.045 0.000 1.492 74 D HN 0.241 nan 8.370 nan 0.000 0.531 75 P HA 0.016 nan 4.420 nan 0.000 0.230 75 P C 0.407 177.747 177.300 0.066 0.000 1.158 75 P CA 0.489 63.656 63.100 0.110 0.000 0.769 75 P CB 0.621 32.368 31.700 0.078 0.000 0.807 76 D N -1.552 118.899 120.400 0.085 0.000 2.340 76 D HA -0.020 4.619 4.640 -0.002 0.000 0.220 76 D C 0.350 176.717 176.300 0.112 0.000 1.039 76 D CA -0.029 54.015 54.000 0.073 0.000 0.866 76 D CB -0.522 40.319 40.800 0.068 0.000 0.913 76 D HN 0.237 nan 8.370 nan 0.000 0.523 77 Y N 1.119 121.437 120.300 0.029 0.000 2.377 77 Y HA 0.135 4.684 4.550 -0.002 0.000 0.330 77 Y C 1.221 177.115 175.900 -0.010 0.000 1.108 77 Y CA -0.179 57.948 58.100 0.045 0.000 1.308 77 Y CB 0.372 38.877 38.460 0.075 0.000 1.216 77 Y HN -0.080 nan 8.280 nan 0.000 0.518 78 L N 3.767 124.763 121.223 -0.378 0.000 4.232 78 L HA -0.407 3.932 4.340 -0.002 0.000 0.415 78 L C 0.882 177.642 176.870 -0.183 0.000 1.168 78 L CA 0.754 55.404 54.840 -0.317 0.000 0.966 78 L CB -1.316 40.567 42.059 -0.294 0.000 2.052 78 L HN 0.802 nan 8.230 nan 0.000 0.887 79 N N -0.509 118.115 118.700 -0.126 0.000 2.463 79 N HA -0.020 4.719 4.740 -0.002 0.000 0.181 79 N C 0.609 176.071 175.510 -0.080 0.000 1.078 79 N CA 1.051 54.050 53.050 -0.086 0.000 0.902 79 N CB -0.050 38.406 38.487 -0.051 0.000 0.970 79 N HN 0.583 nan 8.380 nan 0.000 0.451 80 T N -3.900 110.592 114.554 -0.103 0.000 2.942 80 T HA 0.352 4.701 4.350 -0.002 0.000 0.289 80 T C 0.622 175.245 174.700 -0.129 0.000 1.044 80 T CA -0.885 61.167 62.100 -0.079 0.000 1.023 80 T CB 1.545 70.382 68.868 -0.052 0.000 1.123 80 T HN -0.057 nan 8.240 nan 0.000 0.512 81 N N 0.035 118.696 118.700 -0.065 0.000 2.244 81 N HA -0.137 4.602 4.740 -0.002 0.000 0.183 81 N C 1.124 176.588 175.510 -0.075 0.000 1.016 81 N CA 1.259 54.276 53.050 -0.055 0.000 0.866 81 N CB -0.063 38.519 38.487 0.157 0.000 0.980 81 N HN 0.755 nan 8.380 nan 0.000 0.430 82 D N 0.790 121.166 120.400 -0.039 0.000 2.194 82 D HA -0.027 4.612 4.640 -0.002 0.000 0.204 82 D C 1.740 178.002 176.300 -0.065 0.000 0.964 82 D CA 0.995 54.981 54.000 -0.022 0.000 0.846 82 D CB 0.282 41.080 40.800 -0.003 0.000 0.962 82 D HN 0.041 nan 8.370 nan 0.000 0.490 83 K N -0.107 120.224 120.400 -0.116 0.000 2.155 83 K HA -0.022 4.297 4.320 -0.002 0.000 0.203 83 K C 1.940 178.434 176.600 -0.178 0.000 1.052 83 K CA 0.753 56.948 56.287 -0.153 0.000 0.948 83 K CB 0.164 32.536 32.500 -0.212 0.000 0.728 83 K HN 0.069 nan 8.250 nan 0.000 0.448 84 K N 0.302 120.534 120.400 -0.279 0.000 2.288 84 K HA -0.095 4.224 4.320 -0.002 0.000 0.201 84 K C 1.667 178.149 176.600 -0.197 0.000 1.048 84 K CA 0.990 57.044 56.287 -0.388 0.000 0.956 84 K CB -0.019 31.917 32.500 -0.939 0.000 0.746 84 K HN 0.047 nan 8.250 nan 0.000 0.461 85 N N 1.209 119.849 118.700 -0.100 0.000 2.290 85 N HA 0.023 4.762 4.740 -0.002 0.000 0.179 85 N C 1.530 177.065 175.510 0.042 0.000 1.016 85 N CA 0.606 53.672 53.050 0.027 0.000 0.871 85 N CB 0.131 38.661 38.487 0.073 0.000 0.987 85 N HN 0.024 nan 8.380 nan 0.000 0.431 86 I N -0.292 120.295 120.570 0.029 0.000 2.286 86 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 86 I C 1.724 177.890 176.117 0.081 0.000 1.115 86 I CA 0.866 62.189 61.300 0.039 0.000 1.392 86 I CB -0.285 37.725 38.000 0.016 0.000 1.065 86 I HN 0.150 nan 8.210 nan 0.000 0.418 87 F N 1.413 121.338 119.950 -0.042 0.000 2.075 87 F HA -0.215 4.311 4.527 -0.001 0.000 0.297 87 F C 2.291 178.126 175.800 0.058 0.000 1.113 87 F CA 1.678 59.690 58.000 0.020 0.000 1.218 87 F CB -0.231 38.767 39.000 -0.005 0.000 0.984 87 F HN -0.135 nan 8.300 nan 0.000 0.472 88 L N -0.193 121.137 121.223 0.178 0.000 2.012 88 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 88 L C 2.552 179.449 176.870 0.045 0.000 1.073 88 L CA 1.201 56.098 54.840 0.095 0.000 0.748 88 L CB -0.804 41.265 42.059 0.017 0.000 0.891 88 L HN 0.219 nan 8.230 nan 0.000 0.431 89 Q N -0.785 119.035 119.800 0.033 0.000 2.167 89 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 89 Q C 2.163 178.165 176.000 0.004 0.000 0.970 89 Q CA 1.662 57.474 55.803 0.015 0.000 0.855 89 Q CB -0.679 28.071 28.738 0.020 0.000 0.911 89 Q HN 0.493 nan 8.270 nan 0.000 0.438 90 T N 1.053 115.596 114.554 -0.020 0.000 2.857 90 T HA -0.023 4.326 4.350 -0.002 0.000 0.266 90 T C 1.807 176.503 174.700 -0.007 0.000 1.048 90 T CA 0.788 62.873 62.100 -0.026 0.000 1.139 90 T CB 0.021 68.848 68.868 -0.068 0.000 0.874 90 T HN 0.105 nan 8.240 nan 0.000 0.455 91 M N 0.667 120.231 119.600 -0.060 0.000 2.175 91 M HA 0.151 4.630 4.480 -0.002 0.000 0.264 91 M C 2.238 178.599 176.300 0.102 0.000 1.063 91 M CA 1.095 56.407 55.300 0.021 0.000 1.119 91 M CB -1.076 31.481 32.600 -0.072 0.000 1.377 91 M HN 0.271 nan 8.290 nan 0.000 0.415 92 I N -0.209 120.375 120.570 0.023 0.000 2.315 92 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 92 I C 2.545 178.706 176.117 0.074 0.000 1.117 92 I CA 1.139 62.438 61.300 -0.001 0.000 1.404 92 I CB -0.371 37.579 38.000 -0.084 0.000 1.071 92 I HN 0.306 nan 8.210 nan 0.000 0.419 93 K N 1.211 121.657 120.400 0.077 0.000 2.097 93 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 93 K C 2.127 178.820 176.600 0.155 0.000 1.050 93 K CA 1.173 57.522 56.287 0.103 0.000 0.938 93 K CB 0.038 32.604 32.500 0.110 0.000 0.718 93 K HN 0.256 nan 8.250 nan 0.000 0.442 94 L N -0.293 121.041 121.223 0.185 0.000 2.156 94 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 94 L C 2.055 179.004 176.870 0.132 0.000 1.095 94 L CA 0.766 55.714 54.840 0.181 0.000 0.770 94 L CB -0.270 41.892 42.059 0.172 0.000 0.914 94 L HN 0.118 nan 8.230 nan 0.000 0.439 95 F N 0.486 120.429 119.950 -0.010 0.000 2.259 95 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 95 F C 2.185 177.978 175.800 -0.010 0.000 1.088 95 F CA 1.341 59.326 58.000 -0.026 0.000 1.358 95 F CB -0.513 38.467 39.000 -0.033 0.000 1.040 95 F HN 0.106 nan 8.300 nan 0.000 0.505 96 N N -0.559 118.243 118.700 0.171 0.000 2.309 96 N HA -0.152 4.587 4.740 -0.002 0.000 0.182 96 N C 1.859 177.407 175.510 0.064 0.000 1.018 96 N CA 0.484 53.587 53.050 0.088 0.000 0.876 96 N CB -0.058 38.462 38.487 0.054 0.000 0.972 96 N HN 0.128 nan 8.380 nan 0.000 0.434 97 R N 0.896 121.437 120.500 0.069 0.000 2.119 97 R HA 0.098 4.437 4.340 -0.002 0.000 0.222 97 R C 1.758 178.132 176.300 0.124 0.000 1.088 97 R CA 0.743 56.885 56.100 0.069 0.000 0.984 97 R CB -0.014 30.320 30.300 0.056 0.000 0.884 97 R HN 0.169 nan 8.270 nan 0.000 0.447 98 I N 1.450 122.037 120.570 0.028 0.000 2.252 98 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 98 I C 1.957 178.135 176.117 0.101 0.000 1.102 98 I CA 1.565 62.852 61.300 -0.023 0.000 1.385 98 I CB -0.178 37.669 38.000 -0.255 0.000 1.064 98 I HN 0.207 nan 8.210 nan 0.000 0.414 99 K N 0.888 121.323 120.400 0.058 0.000 2.487 99 K HA 0.024 4.343 4.320 -0.002 0.000 0.192 99 K C 1.762 178.392 176.600 0.051 0.000 1.027 99 K CA 0.978 57.300 56.287 0.058 0.000 1.054 99 K CB -0.185 32.341 32.500 0.043 0.000 0.824 99 K HN 0.243 nan 8.250 nan 0.000 0.510 100 S N -0.033 115.707 115.700 0.066 0.000 2.474 100 S HA -0.018 4.451 4.470 -0.002 0.000 0.235 100 S C 0.396 174.951 174.600 -0.075 0.000 0.997 100 S CA 0.092 58.293 58.200 0.002 0.000 0.949 100 S CB -0.140 63.062 63.200 0.004 0.000 0.766 100 S HN 0.317 nan 8.310 nan 0.000 0.517 101 K N 0.375 120.713 120.400 -0.103 0.000 2.395 101 K HA 0.410 4.730 4.320 -0.002 0.000 0.247 101 K C -2.475 174.080 176.600 -0.076 0.000 0.973 101 K CA -2.467 53.680 56.287 -0.234 0.000 0.828 101 K CB 1.717 33.783 32.500 -0.723 0.000 1.272 101 K HN -0.245 nan 8.250 nan 0.000 0.439 102 P HA -0.179 nan 4.420 nan 0.000 0.216 102 P C 1.189 178.532 177.300 0.071 0.000 1.150 102 P CA 0.771 63.869 63.100 -0.002 0.000 0.837 102 P CB 0.265 31.950 31.700 -0.025 0.000 0.786 103 L N -0.318 120.971 121.223 0.109 0.000 2.017 103 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 103 L C 2.204 179.255 176.870 0.301 0.000 1.073 103 L CA 2.351 57.326 54.840 0.225 0.000 0.745 103 L CB -1.625 40.580 42.059 0.242 0.000 0.894 103 L HN -0.038 nan 8.230 nan 0.000 0.432 104 G N -1.673 107.311 108.800 0.306 0.000 2.464 104 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 104 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 104 G C 1.439 176.370 174.900 0.052 0.000 1.138 104 G CA 0.742 45.932 45.100 0.149 0.000 0.793 104 G HN 0.462 nan 8.290 nan 0.000 0.539 105 E N 1.044 121.294 120.200 0.085 0.000 2.072 105 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 105 E C 2.233 178.851 176.600 0.030 0.000 0.985 105 E CA 1.345 57.770 56.400 0.041 0.000 0.801 105 E CB -0.274 29.450 29.700 0.040 0.000 0.750 105 E HN 0.386 nan 8.360 nan 0.000 0.452 106 K N -0.387 120.063 120.400 0.082 0.000 2.148 106 K HA -0.095 4.224 4.320 -0.002 0.000 0.204 106 K C 2.094 178.686 176.600 -0.013 0.000 1.050 106 K CA 0.949 57.304 56.287 0.113 0.000 0.942 106 K CB -0.161 32.485 32.500 0.244 0.000 0.724 106 K HN 0.224 nan 8.250 nan 0.000 0.446 107 L N 1.479 122.600 121.223 -0.170 0.000 2.017 107 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 107 L C 1.857 178.517 176.870 -0.351 0.000 1.073 107 L CA 1.558 56.024 54.840 -0.623 0.000 0.745 107 L CB -0.333 41.388 42.059 -0.563 0.000 0.894 107 L HN 0.168 nan 8.230 nan 0.000 0.432 108 L N -0.861 120.247 121.223 -0.192 0.000 2.093 108 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 108 L C 2.495 179.330 176.870 -0.058 0.000 1.085 108 L CA 1.326 56.101 54.840 -0.109 0.000 0.755 108 L CB -0.578 41.448 42.059 -0.055 0.000 0.904 108 L HN 0.365 nan 8.230 nan 0.000 0.435 109 E N -0.393 119.779 120.200 -0.047 0.000 2.106 109 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 109 E C 2.348 178.943 176.600 -0.009 0.000 0.984 109 E CA 0.962 57.352 56.400 -0.016 0.000 0.806 109 E CB 0.010 29.712 29.700 0.003 0.000 0.750 109 E HN 0.391 nan 8.360 nan 0.000 0.458 110 M N 0.168 119.746 119.600 -0.036 0.000 2.229 110 M HA -0.094 4.385 4.480 -0.002 0.000 0.264 110 M C 2.253 178.614 176.300 0.101 0.000 1.063 110 M CA 1.128 56.441 55.300 0.021 0.000 1.114 110 M CB -0.342 32.188 32.600 -0.118 0.000 1.387 110 M HN 0.174 nan 8.290 nan 0.000 0.420 111 I N -0.034 120.533 120.570 -0.005 0.000 2.286 111 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 111 I C 2.247 178.379 176.117 0.025 0.000 1.104 111 I CA 1.065 62.379 61.300 0.024 0.000 1.397 111 I CB -0.174 37.808 38.000 -0.030 0.000 1.072 111 I HN 0.166 nan 8.210 nan 0.000 0.417 112 I N 0.801 121.377 120.570 0.010 0.000 2.252 112 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 112 I C 1.837 177.935 176.117 -0.031 0.000 1.102 112 I CA 1.228 62.528 61.300 -0.000 0.000 1.385 112 I CB -0.404 37.595 38.000 -0.001 0.000 1.064 112 I HN 0.289 nan 8.210 nan 0.000 0.414 113 N N 0.875 119.557 118.700 -0.030 0.000 2.463 113 N HA -0.010 4.729 4.740 -0.002 0.000 0.181 113 N C 1.319 176.742 175.510 -0.144 0.000 1.078 113 N CA 0.634 53.641 53.050 -0.072 0.000 0.902 113 N CB -0.058 38.409 38.487 -0.034 0.000 0.970 113 N HN 0.275 nan 8.380 nan 0.000 0.451 114 G N 1.889 110.598 108.800 -0.153 0.000 3.581 114 G HA2 0.238 4.197 3.960 -0.002 0.000 0.255 114 G HA3 0.238 4.197 3.960 -0.002 0.000 0.255 114 G C 0.534 175.230 174.900 -0.339 0.000 1.121 114 G CA -0.483 44.321 45.100 -0.493 0.000 1.739 114 G HN 0.302 nan 8.290 nan 0.000 0.646 115 I N -1.441 118.996 120.570 -0.222 0.000 2.752 115 I HA 0.241 4.410 4.170 -0.002 0.000 0.289 115 I C -2.357 173.779 176.117 0.031 0.000 1.197 115 I CA -1.802 59.440 61.300 -0.098 0.000 1.432 115 I CB 0.306 38.210 38.000 -0.159 0.000 1.359 115 I HN -0.084 nan 8.210 nan 0.000 0.571 116 P HA -0.042 nan 4.420 nan 0.000 0.266 116 P C -0.875 176.576 177.300 0.251 0.000 1.195 116 P CA 0.199 63.395 63.100 0.160 0.000 0.768 116 P CB 0.225 32.016 31.700 0.151 0.000 0.838 117 Y N 3.133 123.498 120.300 0.108 0.000 2.597 117 Y HA 0.007 4.556 4.550 -0.002 0.000 0.336 117 Y C 0.656 176.564 175.900 0.013 0.000 1.216 117 Y CA 0.151 58.155 58.100 -0.160 0.000 1.463 117 Y CB 0.080 38.540 38.460 -0.000 0.000 1.303 117 Y HN 0.185 nan 8.280 nan 0.000 0.576 118 L N 7.456 128.386 121.223 -0.487 0.000 2.544 118 L HA 0.272 4.611 4.340 -0.002 0.000 0.240 118 L C 0.733 177.635 176.870 0.054 0.000 1.421 118 L CA 0.445 55.159 54.840 -0.209 0.000 1.206 118 L CB -1.745 40.037 42.059 -0.461 0.000 1.463 118 L HN 0.904 nan 8.230 nan 0.000 0.437 119 G N 0.532 109.465 108.800 0.221 0.000 2.341 119 G HA2 0.291 4.250 3.960 -0.002 0.000 0.293 119 G HA3 0.291 4.250 3.960 -0.002 0.000 0.293 119 G C -2.105 172.727 174.900 -0.114 0.000 1.298 119 G CA -0.310 44.898 45.100 0.182 0.000 0.868 119 G HN 0.325 nan 8.290 nan 0.000 0.540 120 D N -2.559 117.571 120.400 -0.450 0.000 2.812 120 D HA 0.351 4.990 4.640 -0.002 0.000 0.318 120 D C 1.428 177.174 176.300 -0.923 0.000 1.234 120 D CA -0.291 53.051 54.000 -1.097 0.000 0.989 120 D CB 0.162 40.658 40.800 -0.506 0.000 1.442 120 D HN 0.716 nan 8.370 nan 0.000 0.537 121 R N -0.165 119.946 120.500 -0.649 0.000 2.241 121 R HA 0.021 4.361 4.340 -0.002 0.000 0.224 121 R C 1.283 177.535 176.300 -0.081 0.000 1.101 121 R CA 0.911 56.921 56.100 -0.151 0.000 0.995 121 R CB -0.325 29.959 30.300 -0.027 0.000 0.870 121 R HN 0.263 nan 8.270 nan 0.000 0.463 122 R N 0.832 121.269 120.500 -0.105 0.000 2.240 122 R HA 0.142 4.481 4.340 -0.002 0.000 0.203 122 R C 0.159 176.443 176.300 -0.027 0.000 1.011 122 R CA 0.252 56.324 56.100 -0.047 0.000 1.007 122 R CB 0.287 30.563 30.300 -0.040 0.000 0.911 122 R HN -0.016 nan 8.270 nan 0.000 0.468 123 V N 3.487 123.380 119.914 -0.035 0.000 2.530 123 V HA 0.130 4.250 4.120 -0.002 0.000 0.282 123 V C -2.004 174.113 176.094 0.039 0.000 1.048 123 V CA -1.774 60.535 62.300 0.015 0.000 0.997 123 V CB 1.031 32.883 31.823 0.049 0.000 0.987 123 V HN -0.021 nan 8.190 nan 0.000 0.477 124 P HA 0.120 nan 4.420 nan 0.000 0.267 124 P C 1.041 178.364 177.300 0.037 0.000 1.200 124 P CA -0.044 63.072 63.100 0.027 0.000 0.772 124 P CB 0.487 32.196 31.700 0.015 0.000 0.855 125 L N 1.605 122.841 121.223 0.021 0.000 2.187 125 L HA -0.197 4.142 4.340 -0.002 0.000 0.213 125 L C 1.273 178.130 176.870 -0.021 0.000 1.100 125 L CA 1.683 56.530 54.840 0.011 0.000 0.765 125 L CB -0.737 41.315 42.059 -0.012 0.000 0.904 125 L HN 0.433 nan 8.230 nan 0.000 0.437 126 E N -0.486 119.695 120.200 -0.032 0.000 2.465 126 E HA 0.092 4.441 4.350 -0.002 0.000 0.191 126 E C -0.212 176.334 176.600 -0.089 0.000 1.053 126 E CA 0.153 56.513 56.400 -0.067 0.000 0.869 126 E CB 0.237 29.908 29.700 -0.049 0.000 0.977 126 E HN 0.469 nan 8.360 nan 0.000 0.483 127 E N -0.217 119.949 120.200 -0.057 0.000 2.343 127 E HA 0.417 4.766 4.350 -0.002 0.000 0.270 127 E C -1.004 175.614 176.600 0.030 0.000 0.895 127 E CA -0.882 55.499 56.400 -0.032 0.000 0.767 127 E CB 1.477 31.193 29.700 0.028 0.000 1.248 127 E HN -0.098 nan 8.360 nan 0.000 0.440 128 F N 1.692 121.667 119.950 0.042 0.000 2.443 128 F HA 0.407 4.933 4.527 -0.002 0.000 0.335 128 F C 0.165 175.965 175.800 -0.000 0.000 1.104 128 F CA -0.999 56.999 58.000 -0.004 0.000 1.013 128 F CB 1.371 40.340 39.000 -0.052 0.000 1.136 128 F HN 0.241 nan 8.300 nan 0.000 0.470 129 N N 0.908 119.733 118.700 0.209 0.000 2.480 129 N HA 0.135 4.875 4.740 -0.002 0.000 0.289 129 N C 0.243 175.799 175.510 0.076 0.000 1.073 129 N CA -0.077 53.039 53.050 0.109 0.000 0.885 129 N CB 1.659 40.195 38.487 0.082 0.000 1.421 129 N HN 0.651 nan 8.380 nan 0.000 0.503 130 T N -0.791 113.796 114.554 0.055 0.000 3.060 130 T HA 0.094 4.443 4.350 -0.002 0.000 0.249 130 T C 0.801 175.513 174.700 0.019 0.000 1.079 130 T CA 0.120 62.258 62.100 0.063 0.000 1.013 130 T CB -0.047 68.855 68.868 0.056 0.000 0.975 130 T HN 0.267 nan 8.240 nan 0.000 0.518 131 N N 2.405 121.109 118.700 0.007 0.000 2.878 131 N HA 0.205 4.944 4.740 -0.002 0.000 0.282 131 N C -0.259 175.251 175.510 -0.001 0.000 1.284 131 N CA -0.304 52.742 53.050 -0.007 0.000 1.053 131 N CB -0.628 37.855 38.487 -0.008 0.000 1.382 131 N HN 0.778 nan 8.380 nan 0.000 0.529 132 I N -4.319 116.255 120.570 0.006 0.000 2.969 132 I HA 0.534 4.704 4.170 -0.002 0.000 0.307 132 I C 0.935 177.052 176.117 0.001 0.000 1.149 132 I CA -1.138 60.163 61.300 0.002 0.000 1.008 132 I CB 1.567 39.567 38.000 0.001 0.000 1.232 132 I HN -0.261 nan 8.210 nan 0.000 0.435 133 A N 2.424 125.239 122.820 -0.008 0.000 2.070 133 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 133 A C 2.043 179.612 177.584 -0.025 0.000 1.159 133 A CA 2.001 54.022 52.037 -0.027 0.000 0.656 133 A CB -0.933 18.046 19.000 -0.034 0.000 0.800 133 A HN 0.951 nan 8.150 nan 0.000 0.453 134 S N -1.559 114.145 115.700 0.007 0.000 2.558 134 S HA 0.130 4.599 4.470 -0.002 0.000 0.217 134 S C 1.263 175.910 174.600 0.079 0.000 0.975 134 S CA 0.870 59.093 58.200 0.037 0.000 0.912 134 S CB 0.154 63.387 63.200 0.054 0.000 0.776 134 S HN 0.214 nan 8.310 nan 0.000 0.526 135 V N 1.361 121.328 119.914 0.088 0.000 3.013 135 V HA 0.240 4.359 4.120 -0.002 0.000 0.238 135 V C 1.105 177.319 176.094 0.201 0.000 1.161 135 V CA 1.150 63.547 62.300 0.161 0.000 1.170 135 V CB 0.138 32.062 31.823 0.169 0.000 0.917 135 V HN 0.749 nan 8.190 nan 0.000 0.478 136 T N -0.219 114.390 114.554 0.091 0.000 2.916 136 T HA 0.766 5.115 4.350 -0.002 0.000 0.292 136 T C -0.867 173.814 174.700 -0.031 0.000 1.055 136 T CA -0.517 61.593 62.100 0.017 0.000 1.009 136 T CB 2.173 70.983 68.868 -0.097 0.000 1.118 136 T HN 0.330 nan 8.240 nan 0.000 0.497 137 V N -0.557 119.317 119.914 -0.068 0.000 2.735 137 V HA 0.653 4.772 4.120 -0.002 0.000 0.310 137 V C -0.687 175.348 176.094 -0.099 0.000 1.061 137 V CA -1.258 60.985 62.300 -0.095 0.000 0.913 137 V CB 1.792 33.532 31.823 -0.138 0.000 1.005 137 V HN 0.906 nan 8.190 nan 0.000 0.428 138 N N 2.916 121.578 118.700 -0.064 0.000 2.520 138 N HA 0.276 5.015 4.740 -0.002 0.000 0.273 138 N C -0.584 174.982 175.510 0.094 0.000 1.155 138 N CA -0.134 52.924 53.050 0.013 0.000 0.967 138 N CB 1.703 40.227 38.487 0.062 0.000 1.092 138 N HN 0.874 nan 8.380 nan 0.000 0.457 139 K N 2.493 122.921 120.400 0.048 0.000 2.274 139 K HA 0.270 4.589 4.320 -0.002 0.000 0.262 139 K C -0.980 175.564 176.600 -0.094 0.000 0.961 139 K CA -0.718 55.554 56.287 -0.024 0.000 0.833 139 K CB 0.997 33.433 32.500 -0.106 0.000 1.102 139 K HN 0.245 nan 8.250 nan 0.000 0.436 140 L N 7.025 128.065 121.223 -0.306 0.000 2.315 140 L HA 0.224 4.563 4.340 -0.002 0.000 0.283 140 L C 0.518 177.211 176.870 -0.296 0.000 1.089 140 L CA 0.277 54.788 54.840 -0.548 0.000 0.833 140 L CB 0.534 41.980 42.059 -1.022 0.000 1.170 140 L HN 0.770 nan 8.230 nan 0.000 0.442 141 I N 0.695 121.136 120.570 -0.214 0.000 3.956 141 I HA 0.275 4.444 4.170 -0.002 0.000 0.333 141 I C 0.557 176.596 176.117 -0.129 0.000 1.302 141 I CA -0.171 61.044 61.300 -0.142 0.000 1.122 141 I CB -0.074 37.867 38.000 -0.098 0.000 1.013 141 I HN 0.560 nan 8.210 nan 0.000 0.405 142 S N 1.200 116.806 115.700 -0.158 0.000 2.616 142 S HA 0.431 4.900 4.470 -0.002 0.000 0.277 142 S C -0.080 174.444 174.600 -0.128 0.000 1.234 142 S CA -0.844 57.281 58.200 -0.126 0.000 1.028 142 S CB 0.934 64.061 63.200 -0.122 0.000 0.988 142 S HN 0.234 nan 8.310 nan 0.000 0.522 143 N N 2.431 121.074 118.700 -0.094 0.000 2.467 143 N HA 0.335 5.074 4.740 -0.002 0.000 0.262 143 N C -2.559 172.902 175.510 -0.082 0.000 1.234 143 N CA -1.265 51.735 53.050 -0.083 0.000 0.952 143 N CB -0.051 38.400 38.487 -0.061 0.000 1.158 143 N HN 0.516 nan 8.380 nan 0.000 0.463 144 P HA 0.050 nan 4.420 nan 0.000 0.268 144 P C 0.588 177.858 177.300 -0.050 0.000 1.204 144 P CA 0.339 63.400 63.100 -0.065 0.000 0.768 144 P CB 0.405 32.072 31.700 -0.055 0.000 0.842 145 G N 1.379 110.151 108.800 -0.047 0.000 2.132 145 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.234 145 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.234 145 G C -0.172 174.705 174.900 -0.037 0.000 0.989 145 G CA -0.172 44.906 45.100 -0.036 0.000 0.676 145 G HN 0.609 nan 8.290 nan 0.000 0.522 146 E N -0.897 119.275 120.200 -0.047 0.000 2.312 146 E HA 0.535 4.884 4.350 -0.002 0.000 0.267 146 E C 0.097 176.667 176.600 -0.049 0.000 0.894 146 E CA -1.106 55.266 56.400 -0.046 0.000 0.773 146 E CB 2.549 32.218 29.700 -0.051 0.000 1.241 146 E HN 0.089 nan 8.360 nan 0.000 0.432 147 V N 2.415 122.304 119.914 -0.041 0.000 2.529 147 V HA -0.050 4.069 4.120 -0.002 0.000 0.292 147 V C 0.243 176.306 176.094 -0.051 0.000 1.028 147 V CA 0.350 62.627 62.300 -0.037 0.000 1.074 147 V CB -0.003 31.804 31.823 -0.027 0.000 0.958 147 V HN 0.642 nan 8.190 nan 0.000 0.481 148 E N 5.194 125.362 120.200 -0.054 0.000 2.585 148 E HA 0.062 4.411 4.350 -0.002 0.000 0.252 148 E C -0.052 176.509 176.600 -0.066 0.000 0.981 148 E CA 0.414 56.767 56.400 -0.080 0.000 0.943 148 E CB 0.327 29.999 29.700 -0.048 0.000 0.923 148 E HN 0.502 nan 8.360 nan 0.000 0.486 149 R N 3.030 123.470 120.500 -0.100 0.000 2.599 149 R HA 0.347 4.686 4.340 -0.002 0.000 0.295 149 R C -0.227 176.013 176.300 -0.100 0.000 0.963 149 R CA -0.796 55.258 56.100 -0.075 0.000 0.883 149 R CB 1.705 31.965 30.300 -0.068 0.000 1.171 149 R HN 0.477 nan 8.270 nan 0.000 0.450 150 K N 1.246 121.615 120.400 -0.052 0.000 2.346 150 K HA 0.594 4.913 4.320 -0.002 0.000 0.238 150 K C -1.122 175.454 176.600 -0.040 0.000 1.039 150 K CA -1.054 55.210 56.287 -0.038 0.000 0.861 150 K CB 2.423 34.960 32.500 0.062 0.000 1.278 150 K HN 0.339 nan 8.250 nan 0.000 0.460 151 K N 0.145 120.521 120.400 -0.041 0.000 2.550 151 K HA 0.294 4.613 4.320 -0.002 0.000 0.252 151 K C -1.121 175.434 176.600 -0.076 0.000 0.943 151 K CA -0.663 55.587 56.287 -0.061 0.000 0.806 151 K CB 2.097 34.556 32.500 -0.068 0.000 1.289 151 K HN 0.897 nan 8.250 nan 0.000 0.435 152 G N 4.501 113.237 108.800 -0.108 0.000 2.355 152 G HA2 0.487 4.446 3.960 -0.002 0.000 0.276 152 G HA3 0.487 4.446 3.960 -0.002 0.000 0.276 152 G C -0.097 174.663 174.900 -0.234 0.000 1.198 152 G CA -0.558 44.453 45.100 -0.149 0.000 0.876 152 G HN 0.589 nan 8.290 nan 0.000 0.478 153 I N -0.634 119.810 120.570 -0.209 0.000 2.740 153 I HA 0.709 4.878 4.170 -0.002 0.000 0.303 153 I C -0.844 175.176 176.117 -0.162 0.000 1.044 153 I CA -1.388 59.782 61.300 -0.216 0.000 1.064 153 I CB 1.891 39.855 38.000 -0.060 0.000 1.249 153 I HN 0.207 nan 8.210 nan 0.000 0.433 154 F N 2.870 122.856 119.950 0.060 0.000 2.410 154 F HA 0.748 5.275 4.527 -0.001 0.000 0.334 154 F C 0.769 176.649 175.800 0.133 0.000 1.134 154 F CA -0.027 58.018 58.000 0.075 0.000 1.227 154 F CB 1.198 40.249 39.000 0.085 0.000 1.194 154 F HN 0.782 nan 8.300 nan 0.000 0.571 155 A N 2.027 125.056 122.820 0.347 0.000 2.612 155 A HA 0.636 4.955 4.320 -0.002 0.000 0.293 155 A C -0.433 177.287 177.584 0.226 0.000 1.075 155 A CA -0.674 51.549 52.037 0.310 0.000 0.680 155 A CB 1.338 20.474 19.000 0.226 0.000 1.279 155 A HN 0.607 nan 8.150 nan 0.000 0.411 156 N N -1.115 117.712 118.700 0.213 0.000 2.529 156 N HA 0.331 5.070 4.740 -0.002 0.000 0.231 156 N C -0.652 174.950 175.510 0.153 0.000 1.072 156 N CA 0.553 53.691 53.050 0.148 0.000 0.854 156 N CB 0.585 39.135 38.487 0.105 0.000 1.465 156 N HN 0.574 nan 8.380 nan 0.000 0.452 157 L N 0.607 121.945 121.223 0.191 0.000 2.445 157 L HA 0.615 4.954 4.340 -0.002 0.000 0.262 157 L C -1.859 175.145 176.870 0.224 0.000 0.974 157 L CA -0.563 54.390 54.840 0.187 0.000 0.822 157 L CB 1.921 44.083 42.059 0.171 0.000 1.339 157 L HN -0.046 nan 8.230 nan 0.000 0.409 158 I N 5.760 126.439 120.570 0.181 0.000 2.468 158 I HA 0.439 4.609 4.170 -0.002 0.000 0.285 158 I C -0.781 175.393 176.117 0.096 0.000 1.039 158 I CA -0.334 61.024 61.300 0.098 0.000 1.074 158 I CB 1.764 39.747 38.000 -0.029 0.000 1.228 158 I HN 0.465 nan 8.210 nan 0.000 0.436 159 I N 5.971 126.601 120.570 0.099 0.000 2.331 159 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 159 I C -0.534 175.697 176.117 0.190 0.000 0.998 159 I CA -0.226 61.221 61.300 0.247 0.000 1.267 159 I CB 0.928 39.112 38.000 0.307 0.000 1.386 159 I HN 0.346 nan 8.210 nan 0.000 0.476 160 F N 2.600 122.802 119.950 0.420 0.000 2.572 160 F HA 0.663 5.189 4.527 -0.002 0.000 0.342 160 F C 1.144 177.169 175.800 0.374 0.000 1.064 160 F CA -0.457 57.771 58.000 0.380 0.000 1.008 160 F CB 0.917 40.203 39.000 0.478 0.000 1.303 160 F HN 0.398 nan 8.300 nan 0.000 0.492 161 G N 0.091 109.101 108.800 0.351 0.000 2.588 161 G HA2 0.430 4.389 3.960 -0.002 0.000 0.278 161 G HA3 0.430 4.389 3.960 -0.002 0.000 0.278 161 G C -2.651 172.439 174.900 0.316 0.000 1.307 161 G CA -1.210 43.950 45.100 0.100 0.000 1.016 161 G HN 0.329 nan 8.290 nan 0.000 0.503 162 P HA 0.204 nan 4.420 nan 0.000 0.273 162 P C 0.461 177.851 177.300 0.149 0.000 1.250 162 P CA 0.047 63.224 63.100 0.129 0.000 0.793 162 P CB 1.019 32.697 31.700 -0.037 0.000 1.011 163 G N -0.015 108.773 108.800 -0.020 0.000 2.630 163 G HA2 0.299 4.258 3.960 -0.002 0.000 0.223 163 G HA3 0.299 4.258 3.960 -0.002 0.000 0.223 163 G C -1.756 172.820 174.900 -0.541 0.000 1.434 163 G CA -0.976 43.998 45.100 -0.209 0.000 1.057 163 G HN 0.225 nan 8.290 nan 0.000 0.570 164 P HA -0.041 nan 4.420 nan 0.000 0.215 164 P C 0.446 177.311 177.300 -0.725 0.000 1.157 164 P CA 0.777 63.278 63.100 -0.997 0.000 0.874 164 P CB 0.033 31.186 31.700 -0.910 0.000 0.790 165 V N 0.580 120.044 119.914 -0.750 0.000 2.368 165 V HA 0.035 4.154 4.120 -0.002 0.000 0.266 165 V C 1.541 177.353 176.094 -0.469 0.000 1.045 165 V CA -0.039 61.793 62.300 -0.780 0.000 0.899 165 V CB 0.520 31.969 31.823 -0.623 0.000 1.006 165 V HN -0.070 nan 8.190 nan 0.000 0.470 166 L N 4.369 125.326 121.223 -0.444 0.000 2.046 166 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 166 L C 2.363 179.085 176.870 -0.247 0.000 1.077 166 L CA 1.694 56.314 54.840 -0.366 0.000 0.747 166 L CB -0.606 41.133 42.059 -0.532 0.000 0.896 166 L HN 0.898 nan 8.230 nan 0.000 0.432 167 N N -0.244 118.343 118.700 -0.188 0.000 2.449 167 N HA -0.105 4.634 4.740 -0.002 0.000 0.191 167 N C 0.028 175.483 175.510 -0.090 0.000 1.161 167 N CA 0.283 53.278 53.050 -0.091 0.000 0.863 167 N CB -0.154 38.321 38.487 -0.020 0.000 0.980 167 N HN 0.439 nan 8.380 nan 0.000 0.458 168 E N 1.001 121.125 120.200 -0.127 0.000 2.373 168 E HA 0.189 4.538 4.350 -0.002 0.000 0.233 168 E C -0.980 175.583 176.600 -0.062 0.000 1.035 168 E CA -0.473 55.870 56.400 -0.095 0.000 0.930 168 E CB 0.088 29.716 29.700 -0.120 0.000 1.278 168 E HN 0.365 nan 8.360 nan 0.000 0.452 169 N N 2.412 121.103 118.700 -0.014 0.000 2.492 169 N HA 0.069 4.808 4.740 -0.002 0.000 0.262 169 N C -0.371 175.165 175.510 0.044 0.000 1.202 169 N CA 0.414 53.506 53.050 0.070 0.000 0.926 169 N CB 0.785 39.387 38.487 0.190 0.000 1.078 169 N HN 0.356 nan 8.380 nan 0.000 0.454 170 E N 0.676 120.907 120.200 0.051 0.000 2.335 170 E HA 0.241 4.590 4.350 -0.002 0.000 0.280 170 E C -1.537 175.077 176.600 0.024 0.000 0.918 170 E CA -0.687 55.715 56.400 0.004 0.000 0.765 170 E CB 1.322 31.000 29.700 -0.038 0.000 1.218 170 E HN 0.405 nan 8.360 nan 0.000 0.425 171 T N 3.992 118.555 114.554 0.015 0.000 2.767 171 T HA 0.505 4.854 4.350 -0.002 0.000 0.284 171 T C -0.341 174.387 174.700 0.048 0.000 0.973 171 T CA -0.306 61.833 62.100 0.064 0.000 0.996 171 T CB 0.227 69.162 68.868 0.112 0.000 0.927 171 T HN 0.274 nan 8.240 nan 0.000 0.456 172 I N 4.023 124.659 120.570 0.109 0.000 2.530 172 I HA 0.413 4.582 4.170 -0.002 0.000 0.297 172 I C -0.145 176.106 176.117 0.222 0.000 1.011 172 I CA -0.787 60.617 61.300 0.174 0.000 1.107 172 I CB 1.857 40.010 38.000 0.255 0.000 1.285 172 I HN 0.612 nan 8.210 nan 0.000 0.436 173 D N 5.355 125.924 120.400 0.282 0.000 2.340 173 D HA 0.505 5.144 4.640 -0.002 0.000 0.243 173 D C -0.487 176.094 176.300 0.469 0.000 0.988 173 D CA -0.549 53.645 54.000 0.324 0.000 0.959 173 D CB 1.494 42.485 40.800 0.318 0.000 1.226 173 D HN 0.233 nan 8.370 nan 0.000 0.509 174 I N 0.174 120.949 120.570 0.341 0.000 2.371 174 I HA 0.437 4.606 4.170 -0.002 0.000 0.290 174 I C 0.861 177.049 176.117 0.117 0.000 1.028 174 I CA -0.327 61.141 61.300 0.281 0.000 1.345 174 I CB 1.420 39.467 38.000 0.078 0.000 1.407 174 I HN 0.437 nan 8.210 nan 0.000 0.501 175 G N 7.417 116.129 108.800 -0.147 0.000 2.416 175 G HA2 0.688 4.647 3.960 -0.002 0.000 0.324 175 G HA3 0.688 4.647 3.960 -0.002 0.000 0.324 175 G C -0.751 173.923 174.900 -0.375 0.000 1.194 175 G CA -0.343 44.259 45.100 -0.830 0.000 0.922 175 G HN 0.339 nan 8.290 nan 0.000 0.467 176 I N 1.749 122.135 120.570 -0.307 0.000 2.410 176 I HA 0.286 4.455 4.170 -0.002 0.000 0.286 176 I C 0.415 176.452 176.117 -0.133 0.000 1.009 176 I CA -0.484 60.730 61.300 -0.144 0.000 1.111 176 I CB 1.103 39.066 38.000 -0.063 0.000 1.262 176 I HN 0.776 nan 8.210 nan 0.000 0.443 177 Q N 3.879 123.602 119.800 -0.129 0.000 2.453 177 Q HA -0.292 4.047 4.340 -0.002 0.000 0.294 177 Q C 0.190 176.036 176.000 -0.257 0.000 1.295 177 Q CA 0.820 56.550 55.803 -0.120 0.000 0.853 177 Q CB -1.216 27.506 28.738 -0.026 0.000 1.193 177 Q HN 0.836 nan 8.270 nan 0.000 0.461 178 N N -0.324 118.195 118.700 -0.302 0.000 2.741 178 N HA -0.176 4.563 4.740 -0.002 0.000 0.250 178 N C -1.628 173.658 175.510 -0.374 0.000 1.115 178 N CA 1.446 54.309 53.050 -0.313 0.000 0.724 178 N CB -0.348 38.016 38.487 -0.205 0.000 1.090 178 N HN 0.550 nan 8.380 nan 0.000 0.558 179 H N -0.225 118.771 119.070 -0.123 0.000 2.658 179 H HA 0.377 4.932 4.556 -0.002 0.000 0.337 179 H C -0.664 174.624 175.328 -0.066 0.000 1.009 179 H CA -0.356 55.718 56.048 0.042 0.000 1.231 179 H CB 0.256 30.046 29.762 0.046 0.000 1.508 179 H HN 0.009 nan 8.280 nan 0.000 0.517 180 F N 0.831 120.919 119.950 0.231 0.000 2.411 180 F HA 0.363 4.890 4.527 -0.001 0.000 0.352 180 F C 1.409 177.340 175.800 0.219 0.000 1.123 180 F CA -0.766 57.348 58.000 0.190 0.000 1.044 180 F CB 1.542 40.645 39.000 0.172 0.000 1.135 180 F HN 0.664 nan 8.300 nan 0.000 0.461 181 A N 1.621 124.642 122.820 0.335 0.000 2.019 181 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 181 A C 2.102 179.946 177.584 0.433 0.000 1.164 181 A CA 1.839 54.087 52.037 0.352 0.000 0.644 181 A CB -0.578 18.519 19.000 0.162 0.000 0.805 181 A HN 0.663 nan 8.150 nan 0.000 0.449 182 S N -1.013 114.913 115.700 0.377 0.000 2.555 182 S HA 0.022 4.491 4.470 -0.002 0.000 0.230 182 S C 1.504 176.285 174.600 0.301 0.000 0.978 182 S CA 0.665 59.062 58.200 0.328 0.000 0.934 182 S CB -0.110 63.265 63.200 0.292 0.000 0.766 182 S HN 0.638 nan 8.310 nan 0.000 0.533 183 R N 0.059 120.750 120.500 0.318 0.000 2.509 183 R HA 0.256 4.596 4.340 -0.002 0.000 0.297 183 R C 0.305 176.757 176.300 0.252 0.000 0.951 183 R CA 0.081 56.326 56.100 0.242 0.000 1.103 183 R CB 0.529 30.936 30.300 0.179 0.000 1.283 183 R HN 0.253 nan 8.270 nan 0.000 0.534 184 E N -0.067 120.321 120.200 0.313 0.000 2.651 184 E HA 0.182 4.531 4.350 -0.002 0.000 0.208 184 E C 0.508 177.149 176.600 0.068 0.000 0.997 184 E CA 0.151 56.704 56.400 0.255 0.000 1.020 184 E CB 1.389 31.324 29.700 0.392 0.000 1.052 184 E HN 0.411 nan 8.360 nan 0.000 0.465 185 G N 0.645 109.548 108.800 0.172 0.000 2.284 185 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.247 185 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.247 185 G C 0.750 175.663 174.900 0.022 0.000 1.012 185 G CA 0.395 45.581 45.100 0.143 0.000 0.618 185 G HN 0.346 nan 8.290 nan 0.000 0.521 186 F N 1.369 121.407 119.950 0.147 0.000 2.128 186 F HA 0.374 4.901 4.527 -0.001 0.000 0.295 186 F C 2.099 178.033 175.800 0.224 0.000 1.100 186 F CA 2.107 60.187 58.000 0.133 0.000 1.260 186 F CB -0.367 38.693 39.000 0.100 0.000 1.009 186 F HN 1.128 nan 8.300 nan 0.000 0.476 187 G N -0.588 108.466 108.800 0.423 0.000 2.690 187 G HA2 0.336 4.295 3.960 -0.002 0.000 0.686 187 G HA3 0.336 4.295 3.960 -0.002 0.000 0.686 187 G C -0.514 174.547 174.900 0.269 0.000 1.277 187 G CA -0.765 44.511 45.100 0.293 0.000 0.799 187 G HN 0.837 nan 8.290 nan 0.000 0.613 188 G N -0.971 107.954 108.800 0.208 0.000 2.673 188 G HA2 0.669 4.628 3.960 -0.002 0.000 0.292 188 G HA3 0.669 4.628 3.960 -0.002 0.000 0.292 188 G C -0.256 174.727 174.900 0.139 0.000 1.450 188 G CA -0.581 44.622 45.100 0.172 0.000 0.837 188 G HN 1.175 nan 8.290 nan 0.000 0.505 189 I N 2.215 122.848 120.570 0.106 0.000 2.845 189 I HA -0.036 4.133 4.170 -0.002 0.000 0.290 189 I C 0.441 176.608 176.117 0.083 0.000 1.202 189 I CA 0.333 61.686 61.300 0.088 0.000 1.406 189 I CB 0.341 38.371 38.000 0.049 0.000 1.383 189 I HN 0.153 nan 8.210 nan 0.000 0.549 190 M N 6.646 126.315 119.600 0.114 0.000 2.342 190 M HA 0.409 4.888 4.480 -0.002 0.000 0.332 190 M C -0.256 176.133 176.300 0.149 0.000 1.166 190 M CA -0.237 55.143 55.300 0.133 0.000 1.086 190 M CB 1.331 34.019 32.600 0.147 0.000 1.541 190 M HN 0.509 nan 8.290 nan 0.000 0.462 191 Q N 1.334 121.243 119.800 0.181 0.000 2.451 191 Q HA 0.781 5.120 4.340 -0.002 0.000 0.281 191 Q C -1.258 174.911 176.000 0.281 0.000 1.099 191 Q CA -0.638 55.339 55.803 0.290 0.000 0.806 191 Q CB 3.862 32.809 28.738 0.348 0.000 1.419 191 Q HN 0.689 nan 8.270 nan 0.000 0.427 192 M N 0.965 120.792 119.600 0.378 0.000 2.484 192 M HA 0.444 4.923 4.480 -0.002 0.000 0.289 192 M C -1.952 174.565 176.300 0.360 0.000 1.206 192 M CA -0.621 54.850 55.300 0.286 0.000 0.892 192 M CB 2.176 34.934 32.600 0.264 0.000 1.712 192 M HN 0.423 nan 8.290 nan 0.000 0.462 193 K N 3.414 123.928 120.400 0.191 0.000 2.293 193 K HA 0.500 4.819 4.320 -0.002 0.000 0.267 193 K C -1.640 175.183 176.600 0.370 0.000 1.010 193 K CA -0.324 56.088 56.287 0.209 0.000 0.875 193 K CB 1.629 34.101 32.500 -0.047 0.000 1.106 193 K HN 0.446 nan 8.250 nan 0.000 0.450 194 F N 2.329 122.470 119.950 0.319 0.000 2.551 194 F HA 0.446 4.972 4.527 -0.002 0.000 0.316 194 F C -1.184 174.874 175.800 0.431 0.000 1.089 194 F CA -1.222 56.970 58.000 0.320 0.000 0.915 194 F CB 1.431 40.626 39.000 0.324 0.000 1.186 194 F HN 0.567 nan 8.300 nan 0.000 0.456 195 C N 9.250 128.184 119.300 -0.611 0.000 2.442 195 C HA 0.500 4.959 4.460 -0.002 0.000 0.335 195 C C -1.726 172.822 174.990 -0.737 0.000 1.134 195 C CA -1.459 57.357 59.018 -0.336 0.000 1.344 195 C CB 0.995 28.616 27.740 -0.199 0.000 1.956 195 C HN 0.749 nan 8.230 nan 0.000 0.438 196 P HA -0.025 nan 4.420 nan 0.000 0.221 196 P C 0.880 178.095 177.300 -0.142 0.000 1.155 196 P CA 1.471 64.397 63.100 -0.290 0.000 0.812 196 P CB 0.604 32.267 31.700 -0.062 0.000 0.801 197 E N -0.515 119.633 120.200 -0.086 0.000 2.072 197 E HA -0.092 4.258 4.350 -0.002 0.000 0.190 197 E C 0.251 176.617 176.600 -0.389 0.000 0.982 197 E CA 0.883 57.154 56.400 -0.214 0.000 0.803 197 E CB -0.758 28.807 29.700 -0.225 0.000 0.755 197 E HN 0.366 nan 8.360 nan 0.000 0.453 198 Y N 1.018 121.208 120.300 -0.183 0.000 2.600 198 Y HA 0.213 4.762 4.550 -0.001 0.000 0.351 198 Y C 0.165 175.973 175.900 -0.154 0.000 1.042 198 Y CA -1.000 56.977 58.100 -0.206 0.000 1.333 198 Y CB 0.238 38.552 38.460 -0.244 0.000 1.172 198 Y HN -0.181 nan 8.280 nan 0.000 0.517 199 V N 0.024 119.909 119.914 -0.049 0.000 2.850 199 V HA 0.732 4.851 4.120 -0.002 0.000 0.315 199 V C 0.167 176.280 176.094 0.032 0.000 1.064 199 V CA -1.168 61.139 62.300 0.012 0.000 0.979 199 V CB 1.612 33.469 31.823 0.058 0.000 1.039 199 V HN 0.619 nan 8.190 nan 0.000 0.452 200 S N 1.792 117.544 115.700 0.087 0.000 2.592 200 S HA 0.711 5.180 4.470 -0.002 0.000 0.271 200 S C -0.250 174.443 174.600 0.155 0.000 1.326 200 S CA -0.552 57.714 58.200 0.110 0.000 1.024 200 S CB 1.286 64.559 63.200 0.122 0.000 0.921 200 S HN 1.056 nan 8.310 nan 0.000 0.527 201 V N 2.574 122.566 119.914 0.129 0.000 2.769 201 V HA 0.811 4.930 4.120 -0.002 0.000 0.312 201 V C -0.608 175.598 176.094 0.187 0.000 1.061 201 V CA -0.809 61.523 62.300 0.053 0.000 0.931 201 V CB 1.295 33.083 31.823 -0.059 0.000 1.010 201 V HN 0.975 nan 8.190 nan 0.000 0.433 202 F N 1.135 121.156 119.950 0.119 0.000 2.715 202 F HA 0.742 5.268 4.527 -0.002 0.000 0.318 202 F C -0.074 175.830 175.800 0.173 0.000 1.141 202 F CA -0.909 57.159 58.000 0.113 0.000 0.950 202 F CB 1.874 40.914 39.000 0.066 0.000 1.374 202 F HN 0.409 nan 8.300 nan 0.000 0.477 203 N N -0.545 118.354 118.700 0.332 0.000 2.036 203 N HA 0.030 4.769 4.740 -0.002 0.000 0.224 203 N C -0.105 175.554 175.510 0.247 0.000 1.381 203 N CA -0.057 53.136 53.050 0.238 0.000 0.746 203 N CB -0.885 37.648 38.487 0.076 0.000 1.213 203 N HN 0.677 nan 8.380 nan 0.000 0.524 204 N N 1.758 120.627 118.700 0.282 0.000 2.084 204 N HA -0.101 4.638 4.740 -0.002 0.000 0.190 204 N C 0.883 176.485 175.510 0.154 0.000 1.030 204 N CA 1.284 54.436 53.050 0.171 0.000 0.849 204 N CB -0.283 38.273 38.487 0.115 0.000 1.012 204 N HN 0.295 nan 8.380 nan 0.000 0.423 205 V N -1.526 118.499 119.914 0.186 0.000 3.043 205 V HA -0.209 3.910 4.120 -0.002 0.000 0.227 205 V C 1.700 177.857 176.094 0.105 0.000 1.933 205 V CA 1.476 63.852 62.300 0.127 0.000 1.708 205 V CB -1.277 30.632 31.823 0.144 0.000 0.979 205 V HN 0.609 nan 8.190 nan 0.000 0.534 206 Q N 1.143 120.987 119.800 0.073 0.000 2.217 206 Q HA -0.178 4.161 4.340 -0.002 0.000 0.209 206 Q C 1.157 177.207 176.000 0.083 0.000 0.988 206 Q CA 2.444 58.289 55.803 0.069 0.000 0.878 206 Q CB -0.725 28.048 28.738 0.058 0.000 0.909 206 Q HN 1.046 nan 8.270 nan 0.000 0.424 207 E N -0.074 120.194 120.200 0.113 0.000 2.855 207 E HA 0.295 4.644 4.350 -0.002 0.000 0.259 207 E C 0.863 177.526 176.600 0.105 0.000 1.390 207 E CA 0.179 56.651 56.400 0.119 0.000 1.069 207 E CB 0.405 30.209 29.700 0.173 0.000 1.172 207 E HN 0.504 nan 8.360 nan 0.000 0.668 208 N N -2.356 116.396 118.700 0.087 0.000 2.922 208 N HA -0.271 4.468 4.740 -0.002 0.000 0.224 208 N C -0.103 175.435 175.510 0.047 0.000 0.833 208 N CA 1.998 55.085 53.050 0.062 0.000 1.103 208 N CB -1.861 36.670 38.487 0.073 0.000 1.000 208 N HN 0.493 nan 8.380 nan 0.000 0.621 209 K N 1.594 122.025 120.400 0.052 0.000 2.054 209 K HA 0.515 4.834 4.320 -0.002 0.000 0.242 209 K C 1.450 178.068 176.600 0.031 0.000 1.157 209 K CA 0.998 57.309 56.287 0.040 0.000 1.079 209 K CB -1.091 31.435 32.500 0.043 0.000 1.331 209 K HN 0.983 nan 8.250 nan 0.000 0.317 210 G N -0.488 108.326 108.800 0.024 0.000 2.213 210 G HA2 0.062 4.021 3.960 -0.002 0.000 0.236 210 G HA3 0.062 4.021 3.960 -0.002 0.000 0.236 210 G C 0.670 175.579 174.900 0.017 0.000 0.991 210 G CA 0.363 45.473 45.100 0.018 0.000 0.629 210 G HN 1.827 nan 8.290 nan 0.000 0.517 211 A N 0.311 123.143 122.820 0.021 0.000 2.366 211 A HA 0.840 5.159 4.320 -0.002 0.000 0.249 211 A C 1.165 178.754 177.584 0.010 0.000 1.084 211 A CA 1.361 53.409 52.037 0.019 0.000 0.794 211 A CB -0.036 18.980 19.000 0.026 0.000 1.034 211 A HN 2.191 nan 8.150 nan 0.000 0.491 212 S N -0.195 115.509 115.700 0.006 0.000 2.563 212 S HA 0.249 4.718 4.470 -0.002 0.000 0.284 212 S C 1.215 175.811 174.600 -0.007 0.000 1.331 212 S CA 0.225 58.425 58.200 -0.000 0.000 1.047 212 S CB -0.106 63.094 63.200 -0.000 0.000 0.859 212 S HN 1.032 nan 8.310 nan 0.000 0.514 213 I N 1.156 121.718 120.570 -0.012 0.000 2.264 213 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 213 I C 2.295 178.393 176.117 -0.031 0.000 1.111 213 I CA 2.450 63.737 61.300 -0.023 0.000 1.382 213 I CB -0.451 37.535 38.000 -0.023 0.000 1.060 213 I HN 0.764 nan 8.210 nan 0.000 0.418 214 F N 0.279 120.216 119.950 -0.023 0.000 2.293 214 F HA -0.040 4.486 4.527 -0.002 0.000 0.297 214 F C 1.747 177.533 175.800 -0.023 0.000 1.089 214 F CA 1.244 59.230 58.000 -0.023 0.000 1.377 214 F CB -1.079 37.912 39.000 -0.014 0.000 1.051 214 F HN 0.199 nan 8.300 nan 0.000 0.511 215 N N 0.525 119.215 118.700 -0.016 0.000 2.322 215 N HA 0.065 4.804 4.740 -0.002 0.000 0.216 215 N C -0.112 175.389 175.510 -0.015 0.000 1.144 215 N CA 0.004 53.047 53.050 -0.011 0.000 0.830 215 N CB -0.120 38.367 38.487 0.001 0.000 1.034 215 N HN 0.487 nan 8.380 nan 0.000 0.484 216 R N 0.912 121.392 120.500 -0.032 0.000 2.308 216 R HA 0.282 4.621 4.340 -0.002 0.000 0.305 216 R C 0.022 176.273 176.300 -0.082 0.000 1.053 216 R CA -0.161 55.914 56.100 -0.041 0.000 0.957 216 R CB 1.166 31.433 30.300 -0.055 0.000 1.022 216 R HN -0.051 nan 8.270 nan 0.000 0.461 217 R N 0.880 121.324 120.500 -0.094 0.000 2.393 217 R HA 0.372 4.711 4.340 -0.002 0.000 0.310 217 R C -0.141 175.941 176.300 -0.363 0.000 0.968 217 R CA -0.536 55.400 56.100 -0.273 0.000 0.867 217 R CB 2.051 32.163 30.300 -0.313 0.000 1.124 217 R HN 0.662 nan 8.270 nan 0.000 0.450 218 G N 2.514 111.052 108.800 -0.437 0.000 2.530 218 G HA2 0.542 4.501 3.960 -0.002 0.000 0.316 218 G HA3 0.542 4.501 3.960 -0.002 0.000 0.316 218 G C -1.364 173.210 174.900 -0.544 0.000 1.298 218 G CA -0.294 44.642 45.100 -0.273 0.000 0.948 218 G HN 0.381 nan 8.290 nan 0.000 0.486 219 Y N 0.369 120.342 120.300 -0.545 0.000 2.598 219 Y HA 0.692 5.241 4.550 -0.002 0.000 0.340 219 Y C 0.020 175.418 175.900 -0.836 0.000 1.038 219 Y CA -1.488 56.163 58.100 -0.749 0.000 1.100 219 Y CB 1.799 39.759 38.460 -0.834 0.000 1.281 219 Y HN 0.656 nan 8.280 nan 0.000 0.488 220 F N -1.593 118.110 119.950 -0.412 0.000 2.483 220 F HA 0.866 5.392 4.527 -0.001 0.000 0.329 220 F C -0.111 175.655 175.800 -0.057 0.000 1.064 220 F CA -1.282 56.514 58.000 -0.339 0.000 0.986 220 F CB 0.828 39.539 39.000 -0.482 0.000 1.218 220 F HN 0.296 nan 8.300 nan 0.000 0.484 221 S N 0.218 116.127 115.700 0.348 0.000 2.617 221 S HA 0.136 4.605 4.470 -0.002 0.000 0.269 221 S C -0.848 174.032 174.600 0.467 0.000 1.292 221 S CA -0.651 57.790 58.200 0.403 0.000 1.010 221 S CB 0.735 64.146 63.200 0.352 0.000 0.944 221 S HN 0.712 nan 8.310 nan 0.000 0.536 222 D N 0.915 121.588 120.400 0.455 0.000 2.280 222 D HA 0.279 4.918 4.640 -0.002 0.000 0.243 222 D C -1.892 174.631 176.300 0.372 0.000 1.129 222 D CA -2.236 52.108 54.000 0.572 0.000 0.848 222 D CB 1.461 42.530 40.800 0.448 0.000 1.107 222 D HN 0.040 nan 8.370 nan 0.000 0.471 223 P HA -0.070 nan 4.420 nan 0.000 0.223 223 P C 0.701 178.171 177.300 0.283 0.000 1.144 223 P CA 0.846 64.105 63.100 0.264 0.000 0.783 223 P CB 0.332 32.105 31.700 0.122 0.000 0.771 224 A N -0.922 122.032 122.820 0.223 0.000 1.930 224 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 224 A C 2.017 179.590 177.584 -0.018 0.000 1.176 224 A CA 0.965 53.057 52.037 0.091 0.000 0.632 224 A CB -1.373 17.684 19.000 0.096 0.000 0.819 224 A HN 0.165 nan 8.150 nan 0.000 0.445 225 L N -0.074 121.169 121.223 0.034 0.000 2.109 225 L HA 0.039 4.378 4.340 -0.002 0.000 0.207 225 L C 2.124 179.031 176.870 0.062 0.000 1.086 225 L CA 1.394 56.224 54.840 -0.018 0.000 0.760 225 L CB -0.318 41.750 42.059 0.015 0.000 0.910 225 L HN 0.402 nan 8.230 nan 0.000 0.437 226 I N -1.065 119.600 120.570 0.157 0.000 2.226 226 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 226 I C 2.292 178.528 176.117 0.198 0.000 1.100 226 I CA 1.034 62.467 61.300 0.222 0.000 1.374 226 I CB -0.322 37.850 38.000 0.286 0.000 1.057 226 I HN 0.319 nan 8.210 nan 0.000 0.413 227 L N 0.368 121.642 121.223 0.084 0.000 2.056 227 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 227 L C 2.360 179.101 176.870 -0.214 0.000 1.078 227 L CA 1.780 56.457 54.840 -0.272 0.000 0.749 227 L CB -0.444 41.311 42.059 -0.506 0.000 0.901 227 L HN 0.144 nan 8.230 nan 0.000 0.433 228 M N -1.777 117.721 119.600 -0.170 0.000 2.296 228 M HA -0.211 4.268 4.480 -0.002 0.000 0.265 228 M C 2.195 178.431 176.300 -0.106 0.000 1.064 228 M CA 1.551 56.731 55.300 -0.199 0.000 1.109 228 M CB -0.452 31.994 32.600 -0.256 0.000 1.396 228 M HN 0.470 nan 8.290 nan 0.000 0.430 229 H N 0.243 119.238 119.070 -0.124 0.000 2.299 229 H HA -0.131 4.424 4.556 -0.001 0.000 0.302 229 H C 1.837 177.098 175.328 -0.113 0.000 1.078 229 H CA 1.271 57.260 56.048 -0.098 0.000 1.323 229 H CB 0.410 30.184 29.762 0.019 0.000 1.381 229 H HN 0.188 nan 8.280 nan 0.000 0.498 230 E N 0.712 121.014 120.200 0.170 0.000 2.150 230 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 230 E C 2.407 179.045 176.600 0.064 0.000 0.985 230 E CA 0.528 57.038 56.400 0.183 0.000 0.814 230 E CB -0.048 29.729 29.700 0.128 0.000 0.752 230 E HN 0.590 nan 8.360 nan 0.000 0.466 231 L N 0.255 121.434 121.223 -0.074 0.000 2.291 231 L HA -0.049 4.290 4.340 -0.002 0.000 0.214 231 L C 2.252 179.004 176.870 -0.197 0.000 1.120 231 L CA 0.405 55.161 54.840 -0.139 0.000 0.799 231 L CB -0.224 41.692 42.059 -0.238 0.000 0.925 231 L HN 0.071 nan 8.230 nan 0.000 0.446 232 I N -1.357 119.059 120.570 -0.257 0.000 2.406 232 I HA -0.222 3.947 4.170 -0.002 0.000 0.249 232 I C 2.506 178.298 176.117 -0.542 0.000 1.122 232 I CA 0.685 61.722 61.300 -0.439 0.000 1.431 232 I CB -0.360 37.371 38.000 -0.449 0.000 1.087 232 I HN 0.268 nan 8.210 nan 0.000 0.424 233 H N 0.127 119.090 119.070 -0.179 0.000 2.389 233 H HA -0.055 4.501 4.556 -0.001 0.000 0.299 233 H C 2.506 177.832 175.328 -0.004 0.000 1.081 233 H CA 1.378 57.400 56.048 -0.044 0.000 1.345 233 H CB -0.242 29.567 29.762 0.079 0.000 1.393 233 H HN 0.158 nan 8.280 nan 0.000 0.520 234 V N 1.315 121.294 119.914 0.107 0.000 2.343 234 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 234 V C 2.698 178.844 176.094 0.086 0.000 1.051 234 V CA 1.431 63.790 62.300 0.098 0.000 1.036 234 V CB -0.702 31.159 31.823 0.064 0.000 0.654 234 V HN 0.182 nan 8.190 nan 0.000 0.451 235 L N -0.079 121.134 121.223 -0.017 0.000 2.017 235 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 235 L C 2.376 179.366 176.870 0.200 0.000 1.073 235 L CA 2.139 56.994 54.840 0.024 0.000 0.745 235 L CB -0.834 41.097 42.059 -0.213 0.000 0.894 235 L HN 0.445 nan 8.230 nan 0.000 0.432 236 H N -1.566 117.571 119.070 0.111 0.000 2.389 236 H HA -0.052 4.503 4.556 -0.002 0.000 0.299 236 H C 2.049 177.498 175.328 0.201 0.000 1.081 236 H CA 0.619 56.744 56.048 0.129 0.000 1.345 236 H CB -0.208 29.610 29.762 0.094 0.000 1.393 236 H HN 0.532 nan 8.280 nan 0.000 0.520 237 G N 0.338 109.325 108.800 0.312 0.000 2.421 237 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.217 237 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.217 237 G C 1.568 176.616 174.900 0.246 0.000 1.143 237 G CA 0.246 45.502 45.100 0.259 0.000 0.784 237 G HN 0.231 nan 8.290 nan 0.000 0.541 238 L N -1.207 120.156 121.223 0.232 0.000 2.240 238 L HA 0.121 4.460 4.340 -0.002 0.000 0.211 238 L C 1.943 178.847 176.870 0.056 0.000 1.106 238 L CA 0.540 55.463 54.840 0.139 0.000 0.793 238 L CB -0.043 42.069 42.059 0.088 0.000 0.927 238 L HN 0.185 nan 8.230 nan 0.000 0.446 239 Y N -0.143 120.244 120.300 0.144 0.000 2.466 239 Y HA 0.224 4.773 4.550 -0.001 0.000 0.272 239 Y C 1.656 177.774 175.900 0.364 0.000 1.169 239 Y CA 0.264 58.465 58.100 0.169 0.000 1.285 239 Y CB 0.119 38.686 38.460 0.178 0.000 1.078 239 Y HN 0.215 nan 8.280 nan 0.000 0.523 240 G N 1.655 110.706 108.800 0.417 0.000 2.198 240 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 240 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 240 G C 0.741 175.867 174.900 0.376 0.000 1.025 240 G CA 0.755 46.096 45.100 0.401 0.000 0.769 240 G HN 0.664 nan 8.290 nan 0.000 0.507 241 I N -2.893 117.870 120.570 0.322 0.000 4.082 241 I HA 0.493 4.662 4.170 -0.002 0.000 0.337 241 I C 0.885 177.053 176.117 0.085 0.000 1.352 241 I CA -0.420 60.983 61.300 0.173 0.000 1.097 241 I CB 0.378 38.425 38.000 0.079 0.000 1.048 241 I HN 0.075 nan 8.210 nan 0.000 0.393 242 K N 2.920 123.415 120.400 0.157 0.000 2.453 242 K HA 0.140 4.459 4.320 -0.002 0.000 0.280 242 K C -0.348 176.289 176.600 0.061 0.000 1.045 242 K CA -0.074 56.289 56.287 0.127 0.000 1.059 242 K CB 0.698 33.287 32.500 0.147 0.000 0.901 242 K HN 0.201 nan 8.250 nan 0.000 0.475 243 V N 5.968 125.905 119.914 0.038 0.000 2.439 243 V HA -0.040 4.079 4.120 -0.002 0.000 0.271 243 V C 0.108 176.208 176.094 0.010 0.000 1.040 243 V CA -0.559 61.764 62.300 0.039 0.000 1.002 243 V CB 0.348 32.214 31.823 0.072 0.000 1.000 243 V HN 0.861 nan 8.190 nan 0.000 0.477 244 D N 3.572 123.970 120.400 -0.005 0.000 2.384 244 D HA -0.000 4.639 4.640 -0.002 0.000 0.244 244 D C 0.418 176.703 176.300 -0.025 0.000 1.251 244 D CA -0.771 53.197 54.000 -0.053 0.000 0.961 244 D CB 0.194 40.972 40.800 -0.037 0.000 1.116 244 D HN 0.472 nan 8.370 nan 0.000 0.484 245 D N -0.219 120.158 120.400 -0.039 0.000 4.599 245 D HA -0.123 4.516 4.640 -0.002 0.000 0.245 245 D C -0.862 175.439 176.300 0.002 0.000 1.474 245 D CA 0.696 54.685 54.000 -0.018 0.000 0.960 245 D CB -0.303 40.492 40.800 -0.008 0.000 1.280 245 D HN 0.330 nan 8.370 nan 0.000 0.716 246 L N 6.073 127.295 121.223 -0.001 0.000 2.534 246 L HA 0.294 4.633 4.340 -0.002 0.000 0.259 246 L C -2.430 174.436 176.870 -0.008 0.000 1.108 246 L CA -1.443 53.403 54.840 0.009 0.000 0.905 246 L CB 2.280 44.356 42.059 0.028 0.000 1.138 246 L HN 0.122 nan 8.230 nan 0.000 0.475 247 P HA 0.229 nan 4.420 nan 0.000 0.275 247 P C -0.979 176.321 177.300 -0.000 0.000 1.227 247 P CA -0.266 62.824 63.100 -0.016 0.000 0.781 247 P CB 1.639 33.335 31.700 -0.007 0.000 0.906 248 I N 3.024 123.594 120.570 0.001 0.000 2.389 248 I HA 0.213 4.382 4.170 -0.002 0.000 0.288 248 I C 0.157 176.334 176.117 0.101 0.000 0.999 248 I CA -1.001 60.324 61.300 0.041 0.000 1.129 248 I CB 1.699 39.723 38.000 0.040 0.000 1.288 248 I HN 0.037 nan 8.210 nan 0.000 0.444 249 V N 7.468 127.430 119.914 0.081 0.000 2.406 249 V HA 0.422 4.541 4.120 -0.002 0.000 0.272 249 V C -0.720 175.411 176.094 0.063 0.000 1.043 249 V CA -0.890 61.461 62.300 0.086 0.000 0.915 249 V CB 0.664 32.515 31.823 0.048 0.000 0.988 249 V HN 0.896 nan 8.190 nan 0.000 0.466 257 M N 0.465 120.068 119.600 0.005 0.000 2.484 257 M HA 0.471 4.950 4.480 -0.002 0.000 0.289 257 M C -0.028 176.292 176.300 0.033 0.000 1.206 257 M CA -0.406 54.898 55.300 0.007 0.000 0.892 257 M CB 2.557 35.083 32.600 -0.123 0.000 1.712 257 M HN 0.863 nan 8.290 nan 0.000 0.462 258 Q N 0.572 120.419 119.800 0.077 0.000 2.404 258 Q HA 0.354 4.693 4.340 -0.002 0.000 0.262 258 Q C 0.119 176.167 176.000 0.081 0.000 0.846 258 Q CA 0.337 56.180 55.803 0.067 0.000 0.978 258 Q CB 1.339 30.117 28.738 0.066 0.000 1.156 258 Q HN 0.923 nan 8.270 nan 0.000 0.548 259 S N -0.811 114.976 115.700 0.145 0.000 2.568 259 S HA 0.466 4.935 4.470 -0.002 0.000 0.302 259 S C 0.267 175.007 174.600 0.234 0.000 1.082 259 S CA -0.564 57.736 58.200 0.167 0.000 1.009 259 S CB 1.469 64.769 63.200 0.167 0.000 1.069 259 S HN 0.044 nan 8.310 nan 0.000 0.500 260 T N 1.610 116.263 114.554 0.165 0.000 3.040 260 T HA 0.155 4.504 4.350 -0.002 0.000 0.250 260 T C -0.108 174.728 174.700 0.226 0.000 1.058 260 T CA -0.105 62.074 62.100 0.132 0.000 0.988 260 T CB -0.177 68.719 68.868 0.046 0.000 0.993 260 T HN 0.678 nan 8.240 nan 0.000 0.519 261 D N 2.747 123.283 120.400 0.228 0.000 2.506 261 D HA 0.241 4.880 4.640 -0.002 0.000 0.234 261 D C 0.379 176.785 176.300 0.177 0.000 1.143 261 D CA 0.191 54.287 54.000 0.160 0.000 0.871 261 D CB 0.689 41.545 40.800 0.093 0.000 1.190 261 D HN 0.297 nan 8.370 nan 0.000 0.459 262 A N 2.760 125.639 122.820 0.098 0.000 2.488 262 A HA 0.381 4.700 4.320 -0.002 0.000 0.249 262 A C 0.289 177.839 177.584 -0.056 0.000 1.083 262 A CA 0.055 52.126 52.037 0.056 0.000 0.768 262 A CB 0.041 19.063 19.000 0.037 0.000 1.017 262 A HN 0.530 nan 8.150 nan 0.000 0.496 263 I N 1.246 121.730 120.570 -0.143 0.000 2.828 263 I HA 0.235 4.404 4.170 -0.002 0.000 0.302 263 I C -0.176 175.808 176.117 -0.221 0.000 1.101 263 I CA -0.957 60.170 61.300 -0.287 0.000 1.031 263 I CB 1.869 39.480 38.000 -0.649 0.000 1.231 263 I HN 0.557 nan 8.210 nan 0.000 0.427 264 Q N 1.952 121.620 119.800 -0.220 0.000 2.392 264 Q HA 0.174 4.513 4.340 -0.002 0.000 0.262 264 Q C 0.879 176.780 176.000 -0.165 0.000 1.003 264 Q CA 0.113 55.829 55.803 -0.145 0.000 0.888 264 Q CB 1.337 30.010 28.738 -0.108 0.000 1.260 264 Q HN 0.868 nan 8.270 nan 0.000 0.435 265 A N 2.684 125.447 122.820 -0.096 0.000 1.972 265 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 265 A C 1.845 179.403 177.584 -0.043 0.000 1.169 265 A CA 1.841 53.810 52.037 -0.114 0.000 0.635 265 A CB -0.185 18.810 19.000 -0.007 0.000 0.810 265 A HN 0.768 nan 8.150 nan 0.000 0.446 266 E N 0.521 120.748 120.200 0.045 0.000 2.077 266 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 266 E C 1.792 178.507 176.600 0.191 0.000 0.989 266 E CA 1.691 58.182 56.400 0.152 0.000 0.800 266 E CB -0.225 29.559 29.700 0.140 0.000 0.746 266 E HN 0.547 nan 8.360 nan 0.000 0.452 267 E N -0.272 119.957 120.200 0.049 0.000 2.204 267 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 267 E C 1.972 178.479 176.600 -0.155 0.000 0.989 267 E CA 0.478 56.864 56.400 -0.023 0.000 0.824 267 E CB -0.133 29.318 29.700 -0.414 0.000 0.756 267 E HN 0.261 nan 8.360 nan 0.000 0.477 268 L N -0.219 120.868 121.223 -0.226 0.000 2.044 268 L HA -0.121 4.218 4.340 -0.002 0.000 0.205 268 L C 2.090 178.944 176.870 -0.027 0.000 1.075 268 L CA 1.408 56.147 54.840 -0.169 0.000 0.747 268 L CB -0.794 41.099 42.059 -0.278 0.000 0.903 268 L HN 0.096 nan 8.230 nan 0.000 0.435 269 Y N -0.546 119.738 120.300 -0.026 0.000 2.293 269 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 269 Y C 2.613 178.463 175.900 -0.083 0.000 1.137 269 Y CA 1.464 59.493 58.100 -0.120 0.000 1.202 269 Y CB -1.227 37.073 38.460 -0.266 0.000 0.990 269 Y HN 0.147 nan 8.280 nan 0.000 0.537 270 T N -0.044 114.598 114.554 0.146 0.000 2.777 270 T HA -0.177 4.172 4.350 -0.002 0.000 0.266 270 T C 1.680 176.294 174.700 -0.143 0.000 1.040 270 T CA 1.334 63.420 62.100 -0.023 0.000 1.141 270 T CB -0.617 68.164 68.868 -0.145 0.000 0.868 270 T HN 0.293 nan 8.240 nan 0.000 0.444 271 F N 1.639 121.514 119.950 -0.124 0.000 2.128 271 F HA 0.256 4.782 4.527 -0.002 0.000 0.295 271 F C 1.649 177.420 175.800 -0.048 0.000 1.100 271 F CA 1.123 59.062 58.000 -0.103 0.000 1.260 271 F CB -0.728 38.348 39.000 0.127 0.000 1.009 271 F HN 0.378 nan 8.300 nan 0.000 0.476 272 G N -0.181 108.635 108.800 0.027 0.000 2.539 272 G HA2 0.135 4.094 3.960 -0.002 0.000 0.256 272 G HA3 0.135 4.094 3.960 -0.002 0.000 0.256 272 G C 0.978 175.902 174.900 0.040 0.000 1.233 272 G CA 0.348 45.458 45.100 0.015 0.000 0.936 272 G HN 1.611 nan 8.290 nan 0.000 0.571 273 G N -1.978 106.816 108.800 -0.011 0.000 2.574 273 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.301 273 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.301 273 G C 0.988 175.956 174.900 0.112 0.000 1.166 273 G CA 1.387 46.501 45.100 0.023 0.000 0.971 273 G HN 1.552 nan 8.290 nan 0.000 0.542 274 Q N 0.988 120.882 119.800 0.157 0.000 2.280 274 Q HA 0.159 4.498 4.340 -0.002 0.000 0.201 274 Q C 1.623 177.724 176.000 0.168 0.000 0.890 274 Q CA 0.844 56.730 55.803 0.137 0.000 0.947 274 Q CB 0.365 29.166 28.738 0.105 0.000 1.081 274 Q HN 0.612 nan 8.270 nan 0.000 0.502 275 D N 0.255 120.801 120.400 0.243 0.000 2.162 275 D HA -0.061 4.578 4.640 -0.002 0.000 0.203 275 D C -1.114 175.272 176.300 0.143 0.000 0.967 275 D CA 0.579 54.728 54.000 0.249 0.000 0.840 275 D CB -0.817 40.196 40.800 0.354 0.000 0.972 275 D HN 0.238 nan 8.370 nan 0.000 0.482 276 P HA -0.024 nan 4.420 nan 0.000 0.239 276 P C 0.996 178.368 177.300 0.120 0.000 1.184 276 P CA 0.799 63.963 63.100 0.105 0.000 0.760 276 P CB 0.025 31.971 31.700 0.411 0.000 0.884 277 S N -0.173 115.587 115.700 0.100 0.000 2.461 277 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 277 S C 1.617 176.233 174.600 0.028 0.000 1.005 277 S CA 0.576 58.813 58.200 0.063 0.000 0.942 277 S CB -1.252 61.976 63.200 0.048 0.000 0.776 277 S HN 0.199 nan 8.310 nan 0.000 0.514 278 I N -0.634 119.945 120.570 0.015 0.000 3.684 278 I HA 0.434 4.603 4.170 -0.002 0.000 0.304 278 I C 0.286 176.403 176.117 0.000 0.000 1.278 278 I CA -0.303 60.983 61.300 -0.022 0.000 1.272 278 I CB -0.500 37.439 38.000 -0.102 0.000 1.029 278 I HN 0.132 nan 8.210 nan 0.000 0.458 279 I N 3.047 123.626 120.570 0.015 0.000 2.416 279 I HA 0.120 4.290 4.170 -0.002 0.000 0.288 279 I C 0.829 176.970 176.117 0.040 0.000 1.051 279 I CA -0.507 60.804 61.300 0.018 0.000 1.375 279 I CB 0.877 38.869 38.000 -0.013 0.000 1.407 279 I HN 0.268 nan 8.210 nan 0.000 0.516 280 T N 3.594 118.171 114.554 0.037 0.000 2.934 280 T HA 0.074 4.423 4.350 -0.002 0.000 0.306 280 T C -1.731 173.002 174.700 0.055 0.000 1.042 280 T CA -1.174 60.948 62.100 0.037 0.000 1.145 280 T CB 0.739 69.626 68.868 0.031 0.000 0.982 280 T HN 0.381 nan 8.240 nan 0.000 0.544 281 P HA -0.141 nan 4.420 nan 0.000 0.218 281 P C 1.792 179.125 177.300 0.055 0.000 1.146 281 P CA 1.045 64.174 63.100 0.049 0.000 0.820 281 P CB 0.018 31.732 31.700 0.024 0.000 0.778 282 S N -1.780 113.949 115.700 0.049 0.000 2.357 282 S HA -0.121 4.348 4.470 -0.002 0.000 0.221 282 S C 1.918 176.562 174.600 0.073 0.000 1.031 282 S CA 1.971 60.202 58.200 0.051 0.000 0.982 282 S CB -1.205 62.019 63.200 0.039 0.000 0.853 282 S HN 0.110 nan 8.310 nan 0.000 0.458 283 T N 1.724 116.327 114.554 0.080 0.000 2.777 283 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 283 T C 1.636 176.430 174.700 0.158 0.000 1.040 283 T CA 1.362 63.522 62.100 0.100 0.000 1.141 283 T CB -0.608 68.308 68.868 0.080 0.000 0.868 283 T HN 0.501 nan 8.240 nan 0.000 0.444 284 D N 0.773 121.284 120.400 0.184 0.000 2.144 284 D HA -0.134 4.505 4.640 -0.002 0.000 0.199 284 D C 2.191 178.640 176.300 0.248 0.000 0.984 284 D CA 1.124 55.298 54.000 0.291 0.000 0.834 284 D CB 0.030 40.992 40.800 0.271 0.000 0.955 284 D HN 0.179 nan 8.370 nan 0.000 0.465 285 K N 0.637 121.128 120.400 0.153 0.000 2.155 285 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 285 K C 2.117 178.810 176.600 0.156 0.000 1.052 285 K CA 1.533 57.889 56.287 0.116 0.000 0.948 285 K CB -0.439 32.092 32.500 0.052 0.000 0.728 285 K HN 0.067 nan 8.250 nan 0.000 0.448 286 S N -0.146 115.635 115.700 0.134 0.000 2.406 286 S HA -0.068 4.401 4.470 -0.002 0.000 0.228 286 S C 2.018 176.695 174.600 0.127 0.000 1.020 286 S CA 0.990 59.258 58.200 0.113 0.000 0.965 286 S CB -0.499 62.755 63.200 0.090 0.000 0.798 286 S HN 0.324 nan 8.310 nan 0.000 0.488 287 I N 0.103 120.778 120.570 0.175 0.000 2.353 287 I HA -0.067 4.103 4.170 -0.002 0.000 0.248 287 I C 2.486 178.711 176.117 0.181 0.000 1.119 287 I CA 1.448 62.859 61.300 0.186 0.000 1.417 287 I CB -0.409 37.749 38.000 0.264 0.000 1.078 287 I HN 0.333 nan 8.210 nan 0.000 0.421 288 Y N 1.830 122.149 120.300 0.032 0.000 2.163 288 Y HA -0.262 4.287 4.550 -0.001 0.000 0.288 288 Y C 2.165 177.989 175.900 -0.127 0.000 1.136 288 Y CA 1.657 59.633 58.100 -0.205 0.000 1.147 288 Y CB -0.181 38.094 38.460 -0.307 0.000 0.987 288 Y HN 0.144 nan 8.280 nan 0.000 0.509 289 D N 0.211 120.640 120.400 0.048 0.000 2.178 289 D HA -0.157 4.482 4.640 -0.002 0.000 0.201 289 D C 1.934 178.176 176.300 -0.096 0.000 0.980 289 D CA 1.280 55.255 54.000 -0.042 0.000 0.842 289 D CB -0.126 40.705 40.800 0.052 0.000 0.948 289 D HN 0.263 nan 8.370 nan 0.000 0.472 290 K N 0.634 121.012 120.400 -0.037 0.000 2.103 290 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 290 K C 1.889 178.458 176.600 -0.051 0.000 1.052 290 K CA 0.509 56.785 56.287 -0.019 0.000 0.945 290 K CB -0.159 32.361 32.500 0.033 0.000 0.722 290 K HN -0.096 nan 8.250 nan 0.000 0.443 291 V N 0.925 120.787 119.914 -0.088 0.000 2.358 291 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 291 V C 2.150 178.075 176.094 -0.282 0.000 1.047 291 V CA 1.512 63.723 62.300 -0.149 0.000 1.035 291 V CB -0.436 31.339 31.823 -0.080 0.000 0.658 291 V HN 0.315 nan 8.190 nan 0.000 0.452 292 L N -0.015 120.981 121.223 -0.378 0.000 2.017 292 L HA -0.199 4.141 4.340 -0.002 0.000 0.208 292 L C 2.487 179.178 176.870 -0.299 0.000 1.073 292 L CA 2.155 56.629 54.840 -0.610 0.000 0.745 292 L CB -0.717 40.878 42.059 -0.773 0.000 0.894 292 L HN 0.348 nan 8.230 nan 0.000 0.432 293 Q N -0.940 118.744 119.800 -0.193 0.000 2.124 293 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 293 Q C 1.794 177.752 176.000 -0.069 0.000 0.977 293 Q CA 1.672 57.406 55.803 -0.115 0.000 0.850 293 Q CB 0.019 28.710 28.738 -0.079 0.000 0.901 293 Q HN 0.581 nan 8.270 nan 0.000 0.429 294 N N -0.397 118.290 118.700 -0.022 0.000 2.216 294 N HA -0.093 4.646 4.740 -0.002 0.000 0.183 294 N C 1.238 176.807 175.510 0.099 0.000 1.017 294 N CA 0.872 53.935 53.050 0.022 0.000 0.861 294 N CB -0.240 38.302 38.487 0.093 0.000 0.986 294 N HN 0.207 nan 8.380 nan 0.000 0.428 295 F N 1.478 121.370 119.950 -0.098 0.000 2.325 295 F HA 0.090 4.616 4.527 -0.002 0.000 0.299 295 F C 2.164 177.888 175.800 -0.127 0.000 1.090 295 F CA 0.472 58.457 58.000 -0.026 0.000 1.392 295 F CB -0.274 38.852 39.000 0.210 0.000 1.053 295 F HN -0.034 nan 8.300 nan 0.000 0.521 296 R N -0.556 119.936 120.500 -0.013 0.000 2.148 296 R HA -0.033 4.306 4.340 -0.002 0.000 0.223 296 R C 2.506 178.700 176.300 -0.177 0.000 1.088 296 R CA 0.970 56.981 56.100 -0.149 0.000 0.985 296 R CB -0.801 29.411 30.300 -0.147 0.000 0.880 296 R HN 0.323 nan 8.270 nan 0.000 0.451 297 G N 0.917 109.614 108.800 -0.172 0.000 2.403 297 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.216 297 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.216 297 G C 1.294 176.012 174.900 -0.304 0.000 1.154 297 G CA 0.220 45.191 45.100 -0.215 0.000 0.784 297 G HN 0.048 nan 8.290 nan 0.000 0.538 298 I N 0.852 121.191 120.570 -0.386 0.000 2.252 298 I HA -0.052 4.117 4.170 -0.002 0.000 0.245 298 I C 2.820 178.789 176.117 -0.247 0.000 1.102 298 I CA 0.563 61.578 61.300 -0.474 0.000 1.385 298 I CB -1.120 36.461 38.000 -0.698 0.000 1.064 298 I HN 0.094 nan 8.210 nan 0.000 0.414 299 V N 1.324 121.038 119.914 -0.333 0.000 2.427 299 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 299 V C 2.210 178.182 176.094 -0.204 0.000 1.051 299 V CA 2.365 64.414 62.300 -0.419 0.000 1.048 299 V CB -0.361 30.944 31.823 -0.863 0.000 0.666 299 V HN 0.340 nan 8.190 nan 0.000 0.456 300 D N -0.380 119.906 120.400 -0.190 0.000 2.144 300 D HA -0.150 4.489 4.640 -0.002 0.000 0.200 300 D C 2.353 178.592 176.300 -0.102 0.000 0.978 300 D CA 1.343 55.262 54.000 -0.134 0.000 0.833 300 D CB -0.113 40.613 40.800 -0.124 0.000 0.961 300 D HN 0.415 nan 8.370 nan 0.000 0.470 301 R N -0.449 119.990 120.500 -0.101 0.000 2.075 301 R HA 0.024 4.363 4.340 -0.002 0.000 0.232 301 R C 2.481 178.781 176.300 0.001 0.000 1.126 301 R CA 0.683 56.756 56.100 -0.045 0.000 0.963 301 R CB -0.261 30.003 30.300 -0.062 0.000 0.858 301 R HN 0.272 nan 8.270 nan 0.000 0.435 302 L N 0.914 122.171 121.223 0.057 0.000 2.131 302 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 302 L C 1.600 178.396 176.870 -0.124 0.000 1.092 302 L CA 0.890 55.784 54.840 0.090 0.000 0.759 302 L CB -0.339 41.915 42.059 0.324 0.000 0.903 302 L HN 0.203 nan 8.230 nan 0.000 0.435 303 N N -0.152 118.465 118.700 -0.137 0.000 2.457 303 N HA -0.076 4.663 4.740 -0.002 0.000 0.180 303 N C 1.452 176.884 175.510 -0.129 0.000 1.050 303 N CA 0.877 53.826 53.050 -0.169 0.000 0.906 303 N CB 0.195 38.604 38.487 -0.130 0.000 0.968 303 N HN 0.383 nan 8.380 nan 0.000 0.445 304 K N -0.114 120.220 120.400 -0.110 0.000 2.367 304 K HA 0.155 4.474 4.320 -0.002 0.000 0.195 304 K C 0.164 176.692 176.600 -0.121 0.000 1.060 304 K CA -0.108 56.121 56.287 -0.097 0.000 1.022 304 K CB 1.025 33.481 32.500 -0.074 0.000 0.894 304 K HN -0.124 nan 8.250 nan 0.000 0.540 305 V N 2.834 122.643 119.914 -0.176 0.000 2.493 305 V HA -0.041 4.078 4.120 -0.002 0.000 0.292 305 V C 0.809 176.770 176.094 -0.222 0.000 1.016 305 V CA 0.567 62.690 62.300 -0.294 0.000 1.097 305 V CB 0.211 31.638 31.823 -0.660 0.000 0.947 305 V HN 0.207 nan 8.190 nan 0.000 0.479 306 L N 6.760 127.882 121.223 -0.169 0.000 2.624 306 L HA 0.344 4.683 4.340 -0.002 0.000 0.222 306 L C 0.348 177.186 176.870 -0.053 0.000 1.046 306 L CA 0.593 55.380 54.840 -0.089 0.000 0.872 306 L CB 0.671 42.696 42.059 -0.057 0.000 1.190 306 L HN 0.630 nan 8.230 nan 0.000 0.487 307 V N -3.751 116.131 119.914 -0.054 0.000 3.130 307 V HA 0.500 4.619 4.120 -0.002 0.000 0.310 307 V C -1.210 174.918 176.094 0.057 0.000 1.158 307 V CA -1.263 61.044 62.300 0.011 0.000 1.029 307 V CB 2.242 34.074 31.823 0.015 0.000 1.057 307 V HN 0.109 nan 8.190 nan 0.000 0.436 308 C N 3.459 122.825 119.300 0.110 0.000 2.291 308 C HA 0.615 5.074 4.460 -0.002 0.000 0.322 308 C C 1.351 176.392 174.990 0.084 0.000 1.205 308 C CA -0.291 58.820 59.018 0.156 0.000 1.495 308 C CB -0.635 27.203 27.740 0.164 0.000 2.127 308 C HN 0.980 nan 8.230 nan 0.000 0.452 309 I N 4.563 125.178 120.570 0.075 0.000 2.286 309 I HA -0.112 4.057 4.170 -0.002 0.000 0.248 309 I C 2.420 178.556 176.117 0.032 0.000 1.115 309 I CA 2.575 63.902 61.300 0.045 0.000 1.392 309 I CB 0.367 38.392 38.000 0.041 0.000 1.065 309 I HN 0.826 nan 8.210 nan 0.000 0.418 310 S N -2.021 113.698 115.700 0.032 0.000 2.478 310 S HA 0.092 4.561 4.470 -0.002 0.000 0.222 310 S C 0.744 175.342 174.600 -0.002 0.000 1.008 310 S CA 0.105 58.310 58.200 0.010 0.000 0.928 310 S CB 0.025 63.227 63.200 0.003 0.000 0.781 310 S HN 0.377 nan 8.310 nan 0.000 0.518 311 D N 1.955 122.360 120.400 0.008 0.000 2.468 311 D HA 0.280 4.919 4.640 -0.002 0.000 0.272 311 D C -2.637 173.677 176.300 0.023 0.000 1.221 311 D CA -1.340 52.661 54.000 0.000 0.000 0.860 311 D CB 1.673 42.461 40.800 -0.021 0.000 1.190 311 D HN 0.085 nan 8.370 nan 0.000 0.509 312 P HA -0.067 nan 4.420 nan 0.000 0.250 312 P C 1.148 178.472 177.300 0.040 0.000 1.239 312 P CA 0.593 63.714 63.100 0.036 0.000 0.756 312 P CB 0.124 31.840 31.700 0.027 0.000 1.013 313 N N -0.677 118.045 118.700 0.037 0.000 2.439 313 N HA -0.014 4.725 4.740 -0.002 0.000 0.176 313 N C 0.760 176.310 175.510 0.065 0.000 1.029 313 N CA 0.018 53.094 53.050 0.044 0.000 0.886 313 N CB -0.414 38.094 38.487 0.034 0.000 1.057 313 N HN 0.127 nan 8.380 nan 0.000 0.437 314 I N 2.767 123.372 120.570 0.059 0.000 2.906 314 I HA -0.142 4.027 4.170 -0.002 0.000 0.301 314 I C 0.624 176.824 176.117 0.138 0.000 1.221 314 I CA 0.300 61.642 61.300 0.071 0.000 1.435 314 I CB 0.053 38.007 38.000 -0.076 0.000 1.345 314 I HN 0.242 nan 8.210 nan 0.000 0.558 315 N N 7.443 126.263 118.700 0.201 0.000 2.420 315 N HA 0.030 4.769 4.740 -0.002 0.000 0.262 315 N C 0.952 176.640 175.510 0.297 0.000 1.144 315 N CA -0.551 52.622 53.050 0.204 0.000 0.952 315 N CB 0.948 39.533 38.487 0.164 0.000 1.081 315 N HN 0.461 nan 8.380 nan 0.000 0.480 316 I N 3.437 124.171 120.570 0.273 0.000 2.163 316 I HA -0.280 3.890 4.170 -0.002 0.000 0.243 316 I C 1.872 178.196 176.117 0.346 0.000 1.085 316 I CA 1.066 62.586 61.300 0.366 0.000 1.347 316 I CB -1.140 36.983 38.000 0.206 0.000 1.044 316 I HN 0.590 nan 8.210 nan 0.000 0.408 317 N N 0.880 119.708 118.700 0.214 0.000 2.166 317 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 317 N C 1.827 177.432 175.510 0.157 0.000 1.019 317 N CA 1.126 54.279 53.050 0.172 0.000 0.856 317 N CB -0.059 38.496 38.487 0.115 0.000 0.993 317 N HN 0.259 nan 8.380 nan 0.000 0.426 318 I N 0.104 120.750 120.570 0.128 0.000 2.252 318 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 318 I C 1.773 177.793 176.117 -0.162 0.000 1.102 318 I CA 0.984 62.277 61.300 -0.012 0.000 1.385 318 I CB -1.178 36.803 38.000 -0.031 0.000 1.064 318 I HN 0.074 nan 8.210 nan 0.000 0.414 319 Y N 1.233 121.518 120.300 -0.025 0.000 2.314 319 Y HA -0.099 4.450 4.550 -0.001 0.000 0.293 319 Y C 2.541 178.443 175.900 0.003 0.000 1.129 319 Y CA 1.152 59.130 58.100 -0.203 0.000 1.201 319 Y CB -0.273 37.989 38.460 -0.331 0.000 0.999 319 Y HN 0.101 nan 8.280 nan 0.000 0.541 320 K N -0.194 120.477 120.400 0.452 0.000 2.097 320 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 320 K C 1.865 178.772 176.600 0.512 0.000 1.050 320 K CA 1.113 57.770 56.287 0.616 0.000 0.938 320 K CB -0.153 32.616 32.500 0.449 0.000 0.718 320 K HN 0.239 nan 8.250 nan 0.000 0.442 321 N N 1.174 120.028 118.700 0.257 0.000 2.188 321 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 321 N C 1.410 176.897 175.510 -0.037 0.000 1.018 321 N CA 1.162 54.289 53.050 0.128 0.000 0.858 321 N CB 0.177 38.697 38.487 0.055 0.000 0.989 321 N HN 0.156 nan 8.380 nan 0.000 0.426 322 K N -0.479 119.776 120.400 -0.241 0.000 2.097 322 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 322 K C 1.621 178.004 176.600 -0.362 0.000 1.050 322 K CA 0.953 56.974 56.287 -0.444 0.000 0.938 322 K CB -0.088 31.909 32.500 -0.839 0.000 0.718 322 K HN 0.094 nan 8.250 nan 0.000 0.442 323 F N 1.367 121.367 119.950 0.082 0.000 2.367 323 F HA -0.009 4.517 4.527 -0.002 0.000 0.298 323 F C 2.203 178.127 175.800 0.206 0.000 1.094 323 F CA 0.723 58.853 58.000 0.216 0.000 1.409 323 F CB -0.281 38.998 39.000 0.465 0.000 1.064 323 F HN -0.059 nan 8.300 nan 0.000 0.528 324 K N 0.499 121.059 120.400 0.267 0.000 2.057 324 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 324 K C 1.397 177.977 176.600 -0.033 0.000 1.050 324 K CA 1.797 58.105 56.287 0.036 0.000 0.935 324 K CB -0.123 32.241 32.500 -0.226 0.000 0.715 324 K HN 0.079 nan 8.250 nan 0.000 0.439 325 D N 0.840 121.217 120.400 -0.040 0.000 2.123 325 D HA -0.153 4.486 4.640 -0.002 0.000 0.200 325 D C 1.781 178.041 176.300 -0.067 0.000 0.976 325 D CA 0.922 54.888 54.000 -0.056 0.000 0.831 325 D CB -0.050 40.704 40.800 -0.076 0.000 0.974 325 D HN 0.284 nan 8.370 nan 0.000 0.469 326 K N 0.092 120.418 120.400 -0.124 0.000 2.026 326 K HA -0.162 4.158 4.320 -0.002 0.000 0.208 326 K C 1.516 177.976 176.600 -0.233 0.000 1.048 326 K CA 1.153 57.300 56.287 -0.233 0.000 0.929 326 K CB -0.092 32.131 32.500 -0.461 0.000 0.713 326 K HN 0.164 nan 8.250 nan 0.000 0.439 327 Y N 0.759 120.883 120.300 -0.294 0.000 2.466 327 Y HA 0.165 4.714 4.550 -0.002 0.000 0.272 327 Y C 0.019 175.674 175.900 -0.408 0.000 1.169 327 Y CA -0.071 57.687 58.100 -0.570 0.000 1.285 327 Y CB 0.577 38.101 38.460 -1.560 0.000 1.078 327 Y HN -0.035 nan 8.280 nan 0.000 0.523 328 K N -0.218 120.127 120.400 -0.091 0.000 3.096 328 K HA -0.191 4.128 4.320 -0.002 0.000 0.266 328 K C -0.917 175.784 176.600 0.167 0.000 1.043 328 K CA 0.421 56.736 56.287 0.048 0.000 0.758 328 K CB -2.320 30.247 32.500 0.111 0.000 1.260 328 K HN 0.204 nan 8.250 nan 0.000 0.481 329 F N -0.007 120.000 119.950 0.096 0.000 2.380 329 F HA 0.333 4.859 4.527 -0.002 0.000 0.325 329 F C 1.544 177.298 175.800 -0.076 0.000 1.136 329 F CA -1.318 56.693 58.000 0.019 0.000 1.171 329 F CB 0.521 39.480 39.000 -0.068 0.000 1.230 329 F HN -0.039 nan 8.300 nan 0.000 0.554 330 V N -1.098 118.912 119.914 0.161 0.000 2.994 330 V HA 0.681 4.800 4.120 -0.002 0.000 0.318 330 V C -0.778 175.341 176.094 0.043 0.000 1.085 330 V CA -0.895 61.444 62.300 0.066 0.000 0.998 330 V CB 1.788 33.665 31.823 0.090 0.000 1.063 330 V HN 0.811 nan 8.190 nan 0.000 0.447 331 E N 1.081 121.325 120.200 0.074 0.000 2.248 331 E HA 0.447 4.796 4.350 -0.002 0.000 0.267 331 E C -1.391 175.291 176.600 0.136 0.000 0.877 331 E CA -0.693 55.817 56.400 0.183 0.000 0.759 331 E CB 2.120 31.953 29.700 0.222 0.000 1.182 331 E HN 1.011 nan 8.360 nan 0.000 0.418 332 D N 1.487 121.967 120.400 0.134 0.000 2.506 332 D HA 0.027 4.667 4.640 -0.002 0.000 0.272 332 D C 1.014 177.361 176.300 0.078 0.000 1.214 332 D CA -0.059 53.992 54.000 0.086 0.000 1.067 332 D CB 0.554 41.392 40.800 0.063 0.000 1.117 332 D HN 0.342 nan 8.370 nan 0.000 0.578 333 S N -1.497 114.237 115.700 0.056 0.000 2.474 333 S HA -0.153 4.316 4.470 -0.002 0.000 0.235 333 S C 1.010 175.637 174.600 0.045 0.000 0.997 333 S CA 0.760 58.989 58.200 0.048 0.000 0.949 333 S CB -0.582 62.639 63.200 0.036 0.000 0.766 333 S HN 0.581 nan 8.310 nan 0.000 0.517 334 E N 0.328 120.554 120.200 0.043 0.000 2.476 334 E HA 0.350 4.699 4.350 -0.002 0.000 0.196 334 E C 1.157 177.776 176.600 0.033 0.000 1.029 334 E CA 0.156 56.575 56.400 0.031 0.000 0.896 334 E CB 0.259 29.970 29.700 0.018 0.000 1.012 334 E HN 0.655 nan 8.360 nan 0.000 0.475 335 G N 2.320 111.158 108.800 0.064 0.000 2.195 335 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.246 335 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.246 335 G C 0.385 175.319 174.900 0.056 0.000 0.984 335 G CA 0.189 45.334 45.100 0.075 0.000 0.633 335 G HN 0.227 nan 8.290 nan 0.000 0.525 336 K N 0.797 121.227 120.400 0.051 0.000 2.412 336 K HA 0.382 4.701 4.320 -0.002 0.000 0.281 336 K C -0.110 176.612 176.600 0.203 0.000 1.027 336 K CA -0.474 55.834 56.287 0.035 0.000 0.989 336 K CB 0.069 32.578 32.500 0.015 0.000 0.935 336 K HN 0.115 nan 8.250 nan 0.000 0.475 337 Y N 1.168 121.460 120.300 -0.015 0.000 2.335 337 Y HA 0.266 4.815 4.550 -0.002 0.000 0.323 337 Y C 0.751 176.572 175.900 -0.131 0.000 1.224 337 Y CA -1.098 56.979 58.100 -0.038 0.000 1.241 337 Y CB 1.625 40.066 38.460 -0.031 0.000 1.235 337 Y HN 0.756 nan 8.280 nan 0.000 0.492 338 S N 0.924 116.629 115.700 0.008 0.000 2.615 338 S HA 0.661 5.130 4.470 -0.002 0.000 0.269 338 S C -1.296 173.235 174.600 -0.115 0.000 1.161 338 S CA -1.063 57.076 58.200 -0.102 0.000 0.817 338 S CB 1.218 64.403 63.200 -0.025 0.000 1.131 338 S HN 0.415 nan 8.310 nan 0.000 0.467 339 I N 1.492 122.001 120.570 -0.103 0.000 2.396 339 I HA 0.365 4.534 4.170 -0.002 0.000 0.292 339 I C -0.671 175.505 176.117 0.098 0.000 0.999 339 I CA -0.228 61.104 61.300 0.053 0.000 1.310 339 I CB 1.265 39.247 38.000 -0.029 0.000 1.404 339 I HN 0.779 nan 8.210 nan 0.000 0.496 340 D N 5.189 125.707 120.400 0.197 0.000 2.349 340 D HA 0.133 4.772 4.640 -0.002 0.000 0.232 340 D C 0.655 177.086 176.300 0.217 0.000 1.071 340 D CA -0.431 53.668 54.000 0.164 0.000 0.832 340 D CB 1.917 42.812 40.800 0.158 0.000 1.086 340 D HN 0.267 nan 8.370 nan 0.000 0.504 341 V N 4.336 124.349 119.914 0.166 0.000 2.380 341 V HA -0.229 3.891 4.120 -0.002 0.000 0.251 341 V C 1.712 177.961 176.094 0.258 0.000 1.063 341 V CA 2.077 64.505 62.300 0.214 0.000 1.055 341 V CB -0.259 31.647 31.823 0.137 0.000 0.657 341 V HN 0.646 nan 8.190 nan 0.000 0.455 342 E N 0.123 120.432 120.200 0.181 0.000 2.047 342 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 342 E C 2.344 179.041 176.600 0.161 0.000 0.987 342 E CA 1.604 58.093 56.400 0.148 0.000 0.799 342 E CB -0.247 29.512 29.700 0.100 0.000 0.752 342 E HN 0.832 nan 8.360 nan 0.000 0.449 343 S N 0.568 116.377 115.700 0.182 0.000 2.428 343 S HA -0.135 4.334 4.470 -0.002 0.000 0.230 343 S C 1.861 176.595 174.600 0.224 0.000 1.014 343 S CA 0.482 58.788 58.200 0.176 0.000 0.957 343 S CB -0.416 62.888 63.200 0.173 0.000 0.784 343 S HN 0.264 nan 8.310 nan 0.000 0.499 344 F N 3.024 123.082 119.950 0.179 0.000 2.113 344 F HA 0.022 4.548 4.527 -0.002 0.000 0.297 344 F C 1.665 177.585 175.800 0.200 0.000 1.103 344 F CA 1.622 59.746 58.000 0.207 0.000 1.248 344 F CB -0.662 38.441 39.000 0.172 0.000 0.999 344 F HN 0.077 nan 8.300 nan 0.000 0.475 345 D N 0.384 120.887 120.400 0.171 0.000 2.123 345 D HA -0.208 4.431 4.640 -0.002 0.000 0.196 345 D C 2.223 178.565 176.300 0.070 0.000 0.992 345 D CA 1.485 55.568 54.000 0.139 0.000 0.833 345 D CB -0.298 40.617 40.800 0.192 0.000 0.954 345 D HN 0.286 nan 8.370 nan 0.000 0.455 346 K N -0.007 120.427 120.400 0.056 0.000 2.025 346 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 346 K C 2.065 178.661 176.600 -0.008 0.000 1.049 346 K CA 0.675 56.978 56.287 0.027 0.000 0.933 346 K CB -0.229 32.291 32.500 0.033 0.000 0.714 346 K HN 0.065 nan 8.250 nan 0.000 0.438 347 L N 0.641 121.851 121.223 -0.022 0.000 2.046 347 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 347 L C 2.207 179.002 176.870 -0.125 0.000 1.077 347 L CA 1.653 56.460 54.840 -0.055 0.000 0.747 347 L CB -0.730 41.340 42.059 0.017 0.000 0.896 347 L HN 0.259 nan 8.230 nan 0.000 0.432 348 Y N 0.511 120.597 120.300 -0.358 0.000 2.114 348 Y HA -0.266 4.283 4.550 -0.002 0.000 0.284 348 Y C 2.393 178.214 175.900 -0.133 0.000 1.143 348 Y CA 2.101 59.973 58.100 -0.379 0.000 1.135 348 Y CB -0.130 37.982 38.460 -0.581 0.000 0.980 348 Y HN 0.138 nan 8.280 nan 0.000 0.499 349 K N -0.733 119.733 120.400 0.110 0.000 2.209 349 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 349 K C 2.461 179.076 176.600 0.024 0.000 1.048 349 K CA 1.259 57.661 56.287 0.192 0.000 0.940 349 K CB -0.317 32.276 32.500 0.154 0.000 0.729 349 K HN 0.262 nan 8.250 nan 0.000 0.451 350 S N 1.177 116.830 115.700 -0.078 0.000 2.371 350 S HA -0.012 4.457 4.470 -0.002 0.000 0.224 350 S C 1.947 176.484 174.600 -0.105 0.000 1.029 350 S CA 0.623 58.731 58.200 -0.153 0.000 0.978 350 S CB -0.052 63.071 63.200 -0.129 0.000 0.833 350 S HN 0.174 nan 8.310 nan 0.000 0.466 351 L N 0.588 121.736 121.223 -0.125 0.000 2.109 351 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 351 L C 2.579 179.397 176.870 -0.087 0.000 1.086 351 L CA 0.808 55.604 54.840 -0.074 0.000 0.760 351 L CB -0.354 41.587 42.059 -0.197 0.000 0.910 351 L HN 0.360 nan 8.230 nan 0.000 0.437 352 M N -1.754 117.585 119.600 -0.435 0.000 2.447 352 M HA 0.073 4.552 4.480 -0.002 0.000 0.266 352 M C 1.713 177.586 176.300 -0.712 0.000 1.120 352 M CA 1.487 56.335 55.300 -0.754 0.000 1.166 352 M CB -0.350 31.342 32.600 -1.512 0.000 1.349 352 M HN 0.123 nan 8.290 nan 0.000 0.463 353 F N -0.757 119.086 119.950 -0.180 0.000 2.712 353 F HA 0.343 4.870 4.527 -0.001 0.000 0.297 353 F C 2.306 178.023 175.800 -0.138 0.000 1.114 353 F CA 0.252 58.190 58.000 -0.103 0.000 1.305 353 F CB -0.906 38.047 39.000 -0.079 0.000 1.086 353 F HN 0.114 nan 8.300 nan 0.000 0.599 354 G N 0.352 109.117 108.800 -0.059 0.000 2.424 354 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.214 354 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.214 354 G C 0.217 174.907 174.900 -0.350 0.000 1.202 354 G CA 0.203 45.132 45.100 -0.284 0.000 0.793 354 G HN 0.122 nan 8.290 nan 0.000 0.534 355 F N 2.634 122.525 119.950 -0.099 0.000 2.515 355 F HA 0.413 4.939 4.527 -0.001 0.000 0.353 355 F C 0.886 176.584 175.800 -0.170 0.000 1.213 355 F CA -0.658 57.260 58.000 -0.137 0.000 1.194 355 F CB 0.209 39.109 39.000 -0.168 0.000 1.488 355 F HN 0.025 nan 8.300 nan 0.000 0.619 356 T N -2.542 111.992 114.554 -0.032 0.000 2.942 356 T HA 0.301 4.650 4.350 -0.002 0.000 0.289 356 T C 0.949 175.514 174.700 -0.225 0.000 1.044 356 T CA -0.780 61.234 62.100 -0.143 0.000 1.023 356 T CB 1.997 70.776 68.868 -0.148 0.000 1.123 356 T HN 0.507 nan 8.240 nan 0.000 0.512 357 E N 0.443 120.417 120.200 -0.376 0.000 2.106 357 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 357 E C 1.613 177.960 176.600 -0.422 0.000 0.984 357 E CA 1.476 57.632 56.400 -0.406 0.000 0.806 357 E CB -0.319 29.084 29.700 -0.496 0.000 0.750 357 E HN 0.790 nan 8.360 nan 0.000 0.458 358 T N 1.362 115.572 114.554 -0.574 0.000 2.674 358 T HA -0.195 4.154 4.350 -0.002 0.000 0.265 358 T C 1.475 176.039 174.700 -0.225 0.000 1.039 358 T CA 1.799 63.629 62.100 -0.450 0.000 1.150 358 T CB -0.505 68.088 68.868 -0.458 0.000 0.864 358 T HN 0.411 nan 8.240 nan 0.000 0.427 359 N N 0.955 119.554 118.700 -0.167 0.000 2.515 359 N HA 0.120 4.859 4.740 -0.002 0.000 0.185 359 N C 1.482 176.975 175.510 -0.028 0.000 1.109 359 N CA 0.385 53.385 53.050 -0.083 0.000 0.903 359 N CB -0.575 37.870 38.487 -0.070 0.000 0.969 359 N HN 0.392 nan 8.380 nan 0.000 0.450 360 I N -0.026 120.513 120.570 -0.052 0.000 2.480 360 I HA 0.014 4.183 4.170 -0.002 0.000 0.251 360 I C 2.274 178.411 176.117 0.034 0.000 1.124 360 I CA 0.669 61.969 61.300 0.001 0.000 1.444 360 I CB -0.195 37.730 38.000 -0.124 0.000 1.098 360 I HN 0.272 nan 8.210 nan 0.000 0.428 361 A N 0.219 123.006 122.820 -0.055 0.000 1.930 361 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 361 A C 2.253 179.861 177.584 0.041 0.000 1.175 361 A CA 1.376 53.393 52.037 -0.033 0.000 0.627 361 A CB -0.340 18.582 19.000 -0.131 0.000 0.815 361 A HN 0.273 nan 8.150 nan 0.000 0.443 362 E N 0.020 120.233 120.200 0.021 0.000 2.047 362 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 362 E C 1.856 178.505 176.600 0.083 0.000 0.987 362 E CA 1.369 57.797 56.400 0.047 0.000 0.799 362 E CB -0.409 29.295 29.700 0.008 0.000 0.752 362 E HN 0.712 nan 8.360 nan 0.000 0.449 363 N N -0.789 117.972 118.700 0.102 0.000 2.244 363 N HA -0.162 4.577 4.740 -0.002 0.000 0.183 363 N C 1.113 176.647 175.510 0.041 0.000 1.016 363 N CA 0.903 53.999 53.050 0.076 0.000 0.866 363 N CB -0.034 38.521 38.487 0.113 0.000 0.980 363 N HN 0.071 nan 8.380 nan 0.000 0.430 364 Y N 0.331 120.633 120.300 0.003 0.000 2.457 364 Y HA 0.313 4.862 4.550 -0.001 0.000 0.263 364 Y C 0.279 176.205 175.900 0.044 0.000 1.164 364 Y CA -0.024 58.083 58.100 0.011 0.000 1.274 364 Y CB 0.272 38.735 38.460 0.004 0.000 1.097 364 Y HN -0.091 nan 8.280 nan 0.000 0.523 365 K N -0.075 120.446 120.400 0.202 0.000 3.160 365 K HA -0.223 4.096 4.320 -0.002 0.000 0.280 365 K C -0.430 176.385 176.600 0.358 0.000 1.154 365 K CA 0.568 57.006 56.287 0.252 0.000 0.822 365 K CB -2.046 30.529 32.500 0.126 0.000 1.239 365 K HN 0.309 nan 8.250 nan 0.000 0.489 366 I N 1.075 121.787 120.570 0.237 0.000 2.440 366 I HA 0.117 4.286 4.170 -0.002 0.000 0.294 366 I C 0.507 176.574 176.117 -0.083 0.000 0.995 366 I CA -0.827 60.561 61.300 0.147 0.000 1.306 366 I CB 1.052 39.119 38.000 0.112 0.000 1.407 366 I HN -0.090 nan 8.210 nan 0.000 0.501 367 K N 3.876 124.142 120.400 -0.224 0.000 2.234 367 K HA 0.438 4.757 4.320 -0.002 0.000 0.282 367 K C -0.531 175.909 176.600 -0.267 0.000 1.039 367 K CA -0.041 55.915 56.287 -0.552 0.000 0.928 367 K CB 1.201 33.269 32.500 -0.719 0.000 1.039 367 K HN 0.658 nan 8.250 nan 0.000 0.470 368 T N 2.274 116.544 114.554 -0.474 0.000 2.865 368 T HA 0.508 4.857 4.350 -0.002 0.000 0.294 368 T C -1.074 173.083 174.700 -0.906 0.000 1.119 368 T CA -0.961 60.696 62.100 -0.738 0.000 1.007 368 T CB 0.584 69.239 68.868 -0.355 0.000 1.225 368 T HN 0.701 nan 8.240 nan 0.000 0.515 369 R N 1.352 121.250 120.500 -1.004 0.000 2.738 369 R HA 0.589 4.928 4.340 -0.002 0.000 0.268 369 R C 1.319 177.594 176.300 -0.042 0.000 1.062 369 R CA 0.078 55.881 56.100 -0.495 0.000 1.158 369 R CB 0.081 30.155 30.300 -0.377 0.000 1.046 369 R HN 0.580 nan 8.270 nan 0.000 0.493 370 A N 1.388 124.216 122.820 0.014 0.000 1.873 370 A HA -0.064 4.255 4.320 -0.002 0.000 0.215 370 A C 1.123 178.828 177.584 0.202 0.000 1.186 370 A CA 1.540 53.640 52.037 0.105 0.000 0.616 370 A CB -0.102 18.942 19.000 0.074 0.000 0.823 370 A HN 0.705 nan 8.150 nan 0.000 0.442 371 S N -4.375 111.334 115.700 0.015 0.000 2.667 371 S HA 0.516 4.985 4.470 -0.002 0.000 0.292 371 S C 0.250 174.468 174.600 -0.637 0.000 1.126 371 S CA -0.465 57.664 58.200 -0.117 0.000 0.881 371 S CB 0.942 64.201 63.200 0.098 0.000 1.132 371 S HN 0.333 nan 8.310 nan 0.000 0.492 372 Y N 1.801 121.549 120.300 -0.919 0.000 2.337 372 Y HA 0.280 4.829 4.550 -0.002 0.000 0.293 372 Y C 0.342 175.973 175.900 -0.447 0.000 1.123 372 Y CA 0.949 58.526 58.100 -0.873 0.000 1.201 372 Y CB 0.059 38.098 38.460 -0.701 0.000 1.011 372 Y HN 0.635 nan 8.280 nan 0.000 0.545 373 F N 1.216 121.141 119.950 -0.043 0.000 2.651 373 F HA 0.126 4.652 4.527 -0.001 0.000 0.367 373 F C 0.485 176.254 175.800 -0.052 0.000 1.225 373 F CA 0.272 58.270 58.000 -0.004 0.000 1.310 373 F CB -0.328 38.667 39.000 -0.008 0.000 1.724 373 F HN -0.176 nan 8.300 nan 0.000 0.662 374 S N 0.440 116.149 115.700 0.015 0.000 2.570 374 S HA 0.408 4.877 4.470 -0.002 0.000 0.286 374 S C -0.801 173.799 174.600 0.000 0.000 1.099 374 S CA -1.073 57.124 58.200 -0.006 0.000 0.913 374 S CB 0.974 64.124 63.200 -0.084 0.000 1.085 374 S HN 0.188 nan 8.310 nan 0.000 0.480 375 D N 2.133 122.552 120.400 0.033 0.000 2.382 375 D HA 0.219 4.858 4.640 -0.002 0.000 0.245 375 D C -0.330 175.990 176.300 0.034 0.000 1.120 375 D CA 0.475 54.496 54.000 0.035 0.000 0.890 375 D CB 1.029 41.854 40.800 0.043 0.000 1.201 375 D HN 0.310 nan 8.370 nan 0.000 0.433 376 S N 1.998 117.713 115.700 0.025 0.000 2.430 376 S HA 0.180 4.649 4.470 -0.002 0.000 0.282 376 S C 0.049 174.680 174.600 0.052 0.000 1.186 376 S CA -0.659 57.558 58.200 0.028 0.000 1.060 376 S CB 0.092 63.300 63.200 0.013 0.000 0.966 376 S HN 0.198 nan 8.310 nan 0.000 0.501 377 L N 4.996 126.267 121.223 0.081 0.000 2.375 377 L HA 0.530 4.869 4.340 -0.002 0.000 0.268 377 L C -2.080 174.851 176.870 0.102 0.000 1.058 377 L CA -2.337 52.573 54.840 0.116 0.000 0.803 377 L CB 0.479 42.640 42.059 0.171 0.000 1.212 377 L HN 0.312 nan 8.230 nan 0.000 0.451 378 P HA 0.158 nan 4.420 nan 0.000 0.268 378 P C -2.425 174.932 177.300 0.094 0.000 1.205 378 P CA -0.750 62.419 63.100 0.115 0.000 0.771 378 P CB -0.002 31.787 31.700 0.148 0.000 0.858 379 P HA 0.106 nan 4.420 nan 0.000 0.276 379 P C -0.873 176.406 177.300 -0.036 0.000 1.252 379 P CA -0.094 63.030 63.100 0.040 0.000 0.802 379 P CB 0.744 32.489 31.700 0.074 0.000 1.035 380 V N -2.361 117.466 119.914 -0.145 0.000 3.001 380 V HA 0.604 4.723 4.120 -0.002 0.000 0.314 380 V C -0.392 175.502 176.094 -0.333 0.000 1.099 380 V CA -1.177 60.978 62.300 -0.241 0.000 0.989 380 V CB 2.072 33.689 31.823 -0.342 0.000 1.040 380 V HN 0.461 nan 8.190 nan 0.000 0.434 381 K N 2.229 122.386 120.400 -0.405 0.000 2.213 381 K HA 0.635 4.954 4.320 -0.002 0.000 0.270 381 K C -1.106 175.235 176.600 -0.432 0.000 1.002 381 K CA -0.754 55.154 56.287 -0.632 0.000 0.868 381 K CB 1.360 33.412 32.500 -0.747 0.000 1.093 381 K HN 0.794 nan 8.250 nan 0.000 0.454 382 I N 5.040 125.363 120.570 -0.411 0.000 2.312 382 I HA 0.045 4.214 4.170 -0.002 0.000 0.291 382 I C 1.127 177.120 176.117 -0.207 0.000 1.031 382 I CA -0.418 60.725 61.300 -0.262 0.000 1.293 382 I CB 1.319 39.232 38.000 -0.145 0.000 1.403 382 I HN 0.612 nan 8.210 nan 0.000 0.484 383 K N 4.029 124.333 120.400 -0.159 0.000 2.063 383 K HA -0.062 4.257 4.320 -0.002 0.000 0.208 383 K C 0.425 176.986 176.600 -0.065 0.000 1.048 383 K CA 1.527 57.745 56.287 -0.115 0.000 0.928 383 K CB 0.033 32.471 32.500 -0.103 0.000 0.713 383 K HN 0.603 nan 8.250 nan 0.000 0.442 384 N N -0.504 118.177 118.700 -0.032 0.000 2.616 384 N HA 0.083 4.822 4.740 -0.002 0.000 0.281 384 N C -0.499 175.015 175.510 0.006 0.000 1.145 384 N CA -0.080 52.965 53.050 -0.010 0.000 0.919 384 N CB 0.867 39.358 38.487 0.007 0.000 1.509 384 N HN -0.026 nan 8.380 nan 0.000 0.537 385 L N 2.787 123.984 121.223 -0.043 0.000 2.529 385 L HA 0.267 4.606 4.340 -0.002 0.000 0.223 385 L C 1.575 178.464 176.870 0.030 0.000 1.113 385 L CA 0.457 55.230 54.840 -0.111 0.000 0.861 385 L CB 0.264 42.144 42.059 -0.299 0.000 1.012 385 L HN 0.482 nan 8.230 nan 0.000 0.461 386 L N -0.486 120.756 121.223 0.032 0.000 2.627 386 L HA 0.093 4.432 4.340 -0.002 0.000 0.232 386 L C -0.003 176.900 176.870 0.055 0.000 1.150 386 L CA 0.005 54.875 54.840 0.050 0.000 0.917 386 L CB -0.222 41.854 42.059 0.029 0.000 1.104 386 L HN 0.104 nan 8.230 nan 0.000 0.445 387 D N -0.500 119.941 120.400 0.069 0.000 2.344 387 D HA 0.108 4.748 4.640 -0.002 0.000 0.239 387 D C 0.723 177.072 176.300 0.081 0.000 1.064 387 D CA -0.321 53.717 54.000 0.063 0.000 0.829 387 D CB 0.875 41.709 40.800 0.058 0.000 1.129 387 D HN -0.137 nan 8.370 nan 0.000 0.506 388 N N 2.595 121.329 118.700 0.056 0.000 2.550 388 N HA -0.104 4.635 4.740 -0.002 0.000 0.186 388 N C 0.647 176.185 175.510 0.047 0.000 1.110 388 N CA 0.376 53.451 53.050 0.042 0.000 0.912 388 N CB 0.397 38.894 38.487 0.017 0.000 0.968 388 N HN 0.515 nan 8.380 nan 0.000 0.448 389 E N 0.014 120.250 120.200 0.060 0.000 2.435 389 E HA 0.118 4.467 4.350 -0.002 0.000 0.195 389 E C 1.381 178.044 176.600 0.105 0.000 1.029 389 E CA 0.298 56.737 56.400 0.066 0.000 0.865 389 E CB 0.291 30.023 29.700 0.054 0.000 0.833 389 E HN 0.198 nan 8.360 nan 0.000 0.510 390 I N -1.432 119.221 120.570 0.138 0.000 3.570 390 I HA 0.099 4.268 4.170 -0.002 0.000 0.270 390 I C -0.252 176.037 176.117 0.288 0.000 1.162 390 I CA 0.367 61.806 61.300 0.231 0.000 1.413 390 I CB 0.087 38.219 38.000 0.220 0.000 1.437 390 I HN -0.077 nan 8.210 nan 0.000 0.457 391 Y N 1.752 122.049 120.300 -0.006 0.000 2.386 391 Y HA 0.450 4.999 4.550 -0.001 0.000 0.334 391 Y C -0.107 175.726 175.900 -0.112 0.000 1.002 391 Y CA -0.950 57.043 58.100 -0.178 0.000 1.068 391 Y CB 1.443 39.695 38.460 -0.347 0.000 1.203 391 Y HN 0.063 nan 8.280 nan 0.000 0.443 392 T N 2.641 116.914 114.554 -0.469 0.000 2.932 392 T HA 0.443 4.792 4.350 -0.002 0.000 0.289 392 T C 0.984 175.407 174.700 -0.461 0.000 1.039 392 T CA -0.736 61.169 62.100 -0.324 0.000 1.024 392 T CB 1.481 70.241 68.868 -0.180 0.000 1.090 392 T HN 0.675 nan 8.240 nan 0.000 0.496 393 I N 0.514 120.953 120.570 -0.218 0.000 2.226 393 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 393 I C 2.424 178.461 176.117 -0.133 0.000 1.100 393 I CA 1.468 62.683 61.300 -0.141 0.000 1.374 393 I CB -0.227 37.742 38.000 -0.052 0.000 1.057 393 I HN 0.726 nan 8.210 nan 0.000 0.413 394 E N 0.553 120.679 120.200 -0.122 0.000 2.072 394 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 394 E C 1.757 178.298 176.600 -0.099 0.000 0.982 394 E CA 1.091 57.435 56.400 -0.094 0.000 0.803 394 E CB 0.038 29.692 29.700 -0.077 0.000 0.755 394 E HN 0.487 nan 8.360 nan 0.000 0.453 395 E N -1.075 119.042 120.200 -0.138 0.000 2.485 395 E HA 0.266 4.615 4.350 -0.002 0.000 0.213 395 E C 0.826 177.340 176.600 -0.144 0.000 0.923 395 E CA 0.171 56.508 56.400 -0.104 0.000 1.054 395 E CB 1.172 30.831 29.700 -0.068 0.000 1.077 395 E HN 0.212 nan 8.360 nan 0.000 0.509 396 G N 1.423 109.988 108.800 -0.391 0.000 2.498 396 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.251 396 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.251 396 G C 0.378 175.034 174.900 -0.407 0.000 1.170 396 G CA 0.157 44.870 45.100 -0.646 0.000 0.944 396 G HN 0.204 nan 8.290 nan 0.000 0.567 397 F N 1.660 121.695 119.950 0.143 0.000 2.416 397 F HA 0.210 4.736 4.527 -0.002 0.000 0.296 397 F C 1.835 177.713 175.800 0.130 0.000 1.099 397 F CA 0.649 58.793 58.000 0.240 0.000 1.427 397 F CB 0.103 39.299 39.000 0.326 0.000 1.079 397 F HN 0.138 nan 8.300 nan 0.000 0.536 398 N N 2.196 121.053 118.700 0.262 0.000 3.178 398 N HA 0.143 4.882 4.740 -0.002 0.000 0.300 398 N C -0.470 175.087 175.510 0.077 0.000 1.242 398 N CA 0.318 53.464 53.050 0.161 0.000 1.192 398 N CB -0.289 38.292 38.487 0.157 0.000 1.463 398 N HN 0.216 nan 8.380 nan 0.000 0.539 399 I N 0.705 121.323 120.570 0.080 0.000 2.371 399 I HA -0.024 4.145 4.170 -0.002 0.000 0.290 399 I C 1.776 177.910 176.117 0.029 0.000 1.028 399 I CA -0.324 60.998 61.300 0.036 0.000 1.345 399 I CB 1.009 39.034 38.000 0.042 0.000 1.407 399 I HN 0.224 nan 8.210 nan 0.000 0.501 400 S N 3.387 119.090 115.700 0.006 0.000 2.370 400 S HA -0.222 4.247 4.470 -0.002 0.000 0.226 400 S C 1.259 175.862 174.600 0.005 0.000 1.033 400 S CA 1.385 59.585 58.200 -0.001 0.000 1.011 400 S CB -0.270 62.922 63.200 -0.013 0.000 0.852 400 S HN 0.686 nan 8.310 nan 0.000 0.457 401 D N 1.999 122.404 120.400 0.008 0.000 2.117 401 D HA -0.061 4.578 4.640 -0.002 0.000 0.197 401 D C 1.401 177.712 176.300 0.019 0.000 0.987 401 D CA 1.215 55.221 54.000 0.010 0.000 0.829 401 D CB -0.239 40.567 40.800 0.010 0.000 0.961 401 D HN 0.402 nan 8.370 nan 0.000 0.460 402 K N 0.552 120.970 120.400 0.030 0.000 2.476 402 K HA 0.041 4.360 4.320 -0.002 0.000 0.196 402 K C -0.527 176.098 176.600 0.040 0.000 1.025 402 K CA -0.015 56.296 56.287 0.040 0.000 1.138 402 K CB 0.159 32.695 32.500 0.059 0.000 0.860 402 K HN -0.038 nan 8.250 nan 0.000 0.515 403 D N -0.589 119.829 120.400 0.029 0.000 2.772 403 D HA -0.195 4.444 4.640 -0.002 0.000 0.233 403 D C 0.281 176.601 176.300 0.033 0.000 1.143 403 D CA 0.594 54.608 54.000 0.023 0.000 0.700 403 D CB -0.258 40.553 40.800 0.019 0.000 1.076 403 D HN 0.133 nan 8.370 nan 0.000 0.430 404 M N -0.484 119.144 119.600 0.047 0.000 2.382 404 M HA 0.032 4.511 4.480 -0.002 0.000 0.247 404 M C 2.072 178.404 176.300 0.052 0.000 1.104 404 M CA 0.567 55.909 55.300 0.070 0.000 1.030 404 M CB -0.040 32.628 32.600 0.113 0.000 1.424 404 M HN 0.226 nan 8.290 nan 0.000 0.486 405 E N 1.397 121.606 120.200 0.014 0.000 2.274 405 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 405 E C 0.547 177.083 176.600 -0.107 0.000 0.996 405 E CA 0.726 57.109 56.400 -0.029 0.000 0.840 405 E CB 0.020 29.701 29.700 -0.032 0.000 0.772 405 E HN 0.349 nan 8.360 nan 0.000 0.491 406 K N 0.929 121.280 120.400 -0.081 0.000 2.143 406 K HA 0.051 4.370 4.320 -0.002 0.000 0.272 406 K C -0.351 176.188 176.600 -0.101 0.000 1.001 406 K CA 0.010 56.228 56.287 -0.115 0.000 0.915 406 K CB 0.499 32.965 32.500 -0.057 0.000 1.047 406 K HN -0.069 nan 8.250 nan 0.000 0.458 407 E N 2.459 122.564 120.200 -0.159 0.000 2.805 407 E HA -0.292 4.057 4.350 -0.002 0.000 0.266 407 E C -1.002 175.718 176.600 0.201 0.000 1.092 407 E CA 1.033 57.434 56.400 0.001 0.000 0.781 407 E CB -1.594 28.158 29.700 0.087 0.000 1.379 407 E HN 0.767 nan 8.360 nan 0.000 0.433 408 Y N -2.548 117.800 120.300 0.081 0.000 3.491 408 Y HA -0.338 4.211 4.550 -0.002 0.000 0.215 408 Y C 1.530 177.504 175.900 0.123 0.000 1.219 408 Y CA 1.176 59.321 58.100 0.076 0.000 1.485 408 Y CB -2.147 36.311 38.460 -0.004 0.000 1.450 408 Y HN 0.235 nan 8.280 nan 0.000 0.603 409 R N -0.102 120.512 120.500 0.190 0.000 2.249 409 R HA -0.116 4.223 4.340 -0.002 0.000 0.230 409 R C 2.313 178.671 176.300 0.097 0.000 1.121 409 R CA 1.051 57.230 56.100 0.131 0.000 0.997 409 R CB -0.360 29.991 30.300 0.085 0.000 0.867 409 R HN 0.617 nan 8.270 nan 0.000 0.465 410 G N -0.052 108.818 108.800 0.116 0.000 2.650 410 G HA2 -0.185 3.775 3.960 -0.002 0.000 0.214 410 G HA3 -0.185 3.775 3.960 -0.002 0.000 0.214 410 G C 1.137 175.993 174.900 -0.073 0.000 1.136 410 G CA 0.007 45.188 45.100 0.136 0.000 0.789 410 G HN 0.317 nan 8.290 nan 0.000 0.536 411 Q N -0.541 119.119 119.800 -0.234 0.000 2.378 411 Q HA 0.102 4.441 4.340 -0.002 0.000 0.216 411 Q C 0.410 175.941 176.000 -0.781 0.000 0.892 411 Q CA -0.490 54.784 55.803 -0.881 0.000 0.931 411 Q CB 0.342 28.851 28.738 -0.381 0.000 1.086 411 Q HN 0.230 nan 8.270 nan 0.000 0.528 412 N N 1.907 120.472 118.700 -0.224 0.000 2.452 412 N HA -0.041 4.699 4.740 -0.002 0.000 0.266 412 N C 0.432 175.858 175.510 -0.141 0.000 1.209 412 N CA 0.529 53.421 53.050 -0.262 0.000 0.929 412 N CB 0.786 39.177 38.487 -0.159 0.000 1.063 412 N HN 0.111 nan 8.380 nan 0.000 0.472 413 K N 2.550 122.846 120.400 -0.173 0.000 2.209 413 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 413 K C 1.419 178.107 176.600 0.147 0.000 1.048 413 K CA 1.305 57.571 56.287 -0.036 0.000 0.940 413 K CB 0.093 32.431 32.500 -0.269 0.000 0.729 413 K HN 0.598 nan 8.250 nan 0.000 0.451 414 A N 0.404 123.252 122.820 0.046 0.000 2.119 414 A HA 0.011 4.330 4.320 -0.002 0.000 0.216 414 A C 1.812 179.437 177.584 0.067 0.000 1.152 414 A CA 0.863 52.938 52.037 0.064 0.000 0.708 414 A CB -0.097 18.909 19.000 0.010 0.000 0.805 414 A HN 0.132 nan 8.150 nan 0.000 0.460 415 I N -1.636 118.976 120.570 0.071 0.000 3.196 415 I HA 0.053 4.222 4.170 -0.002 0.000 0.248 415 I C 0.782 176.972 176.117 0.122 0.000 1.105 415 I CA 0.134 61.479 61.300 0.075 0.000 1.482 415 I CB -0.002 38.028 38.000 0.049 0.000 1.400 415 I HN 0.110 nan 8.210 nan 0.000 0.464 416 N N 2.161 120.973 118.700 0.187 0.000 3.254 416 N HA 0.023 4.762 4.740 -0.002 0.000 0.308 416 N C 0.719 176.415 175.510 0.310 0.000 1.281 416 N CA 0.380 53.579 53.050 0.249 0.000 1.212 416 N CB -0.055 38.616 38.487 0.306 0.000 1.478 416 N HN 0.123 nan 8.380 nan 0.000 0.548 417 K N -0.214 120.274 120.400 0.146 0.000 2.515 417 K HA -0.079 4.240 4.320 -0.002 0.000 0.196 417 K C 1.438 177.869 176.600 -0.281 0.000 1.038 417 K CA 0.760 56.987 56.287 -0.100 0.000 0.967 417 K CB 0.327 32.772 32.500 -0.093 0.000 0.780 417 K HN 0.543 nan 8.250 nan 0.000 0.483 418 Q N -1.372 118.371 119.800 -0.096 0.000 2.384 418 Q HA 0.114 4.453 4.340 -0.002 0.000 0.207 418 Q C 1.440 177.404 176.000 -0.060 0.000 0.904 418 Q CA 0.536 56.282 55.803 -0.095 0.000 0.933 418 Q CB 0.432 29.158 28.738 -0.019 0.000 1.077 418 Q HN 0.130 nan 8.270 nan 0.000 0.522 419 A N 0.563 123.391 122.820 0.014 0.000 2.123 419 A HA 0.184 4.503 4.320 -0.002 0.000 0.214 419 A C 0.566 178.078 177.584 -0.120 0.000 1.152 419 A CA 0.445 52.524 52.037 0.069 0.000 0.728 419 A CB -0.164 18.991 19.000 0.259 0.000 0.814 419 A HN 0.544 nan 8.150 nan 0.000 0.464 420 Y N -1.366 118.707 120.300 -0.379 0.000 2.705 420 Y HA 0.713 5.262 4.550 -0.002 0.000 0.332 420 Y C -0.864 174.843 175.900 -0.322 0.000 1.157 420 Y CA -1.131 56.681 58.100 -0.481 0.000 1.091 420 Y CB 0.870 38.835 38.460 -0.825 0.000 1.301 420 Y HN 0.214 nan 8.280 nan 0.000 0.488 421 E N 0.076 120.076 120.200 -0.334 0.000 2.331 421 E HA 0.306 4.655 4.350 -0.002 0.000 0.275 421 E C -1.581 174.926 176.600 -0.156 0.000 0.895 421 E CA -1.047 55.152 56.400 -0.334 0.000 0.753 421 E CB 2.233 31.782 29.700 -0.253 0.000 1.216 421 E HN 0.577 nan 8.360 nan 0.000 0.434 422 E N 2.859 122.977 120.200 -0.136 0.000 2.316 422 E HA 0.110 4.459 4.350 -0.002 0.000 0.275 422 E C 0.973 177.462 176.600 -0.185 0.000 1.029 422 E CA 0.006 56.347 56.400 -0.098 0.000 0.871 422 E CB 1.212 30.888 29.700 -0.039 0.000 1.022 422 E HN 0.585 nan 8.360 nan 0.000 0.418 423 I N 1.360 121.728 120.570 -0.336 0.000 2.264 423 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 423 I C 1.336 177.286 176.117 -0.278 0.000 1.111 423 I CA 1.103 62.136 61.300 -0.443 0.000 1.382 423 I CB -0.158 37.348 38.000 -0.823 0.000 1.060 423 I HN 0.401 nan 8.210 nan 0.000 0.418 424 S N -1.597 113.984 115.700 -0.198 0.000 2.643 424 S HA 0.545 5.014 4.470 -0.002 0.000 0.270 424 S C 0.428 175.088 174.600 0.100 0.000 1.166 424 S CA -0.273 57.953 58.200 0.044 0.000 0.815 424 S CB 1.635 64.951 63.200 0.192 0.000 1.139 424 S HN -0.043 nan 8.310 nan 0.000 0.472 425 K N 0.283 120.728 120.400 0.075 0.000 2.217 425 K HA 0.145 4.464 4.320 -0.002 0.000 0.202 425 K C 1.775 178.419 176.600 0.073 0.000 1.051 425 K CA 1.714 58.035 56.287 0.056 0.000 0.952 425 K CB -1.149 31.364 32.500 0.022 0.000 0.736 425 K HN 0.788 nan 8.250 nan 0.000 0.453 426 E N -0.704 119.550 120.200 0.091 0.000 2.107 426 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 426 E C 1.918 178.552 176.600 0.058 0.000 0.982 426 E CA 0.891 57.316 56.400 0.042 0.000 0.809 426 E CB -0.080 29.615 29.700 -0.008 0.000 0.756 426 E HN 0.800 nan 8.360 nan 0.000 0.459 427 H N -0.011 119.077 119.070 0.030 0.000 2.353 427 H HA -0.130 4.425 4.556 -0.002 0.000 0.300 427 H C 1.868 177.239 175.328 0.071 0.000 1.090 427 H CA 1.516 57.590 56.048 0.043 0.000 1.327 427 H CB -0.117 29.657 29.762 0.020 0.000 1.383 427 H HN 0.156 nan 8.280 nan 0.000 0.508 428 L N 0.357 121.695 121.223 0.192 0.000 2.056 428 L HA -0.025 4.314 4.340 -0.002 0.000 0.207 428 L C 2.330 179.299 176.870 0.165 0.000 1.078 428 L CA 1.733 56.677 54.840 0.174 0.000 0.749 428 L CB -0.919 41.209 42.059 0.116 0.000 0.901 428 L HN 0.244 nan 8.230 nan 0.000 0.433 429 A N -1.234 121.648 122.820 0.102 0.000 1.933 429 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 429 A C 2.221 179.838 177.584 0.054 0.000 1.175 429 A CA 1.935 54.009 52.037 0.062 0.000 0.628 429 A CB -0.974 18.045 19.000 0.032 0.000 0.814 429 A HN 0.320 nan 8.150 nan 0.000 0.444 430 V N -1.649 118.302 119.914 0.062 0.000 2.323 430 V HA -0.227 3.892 4.120 -0.002 0.000 0.244 430 V C 2.314 178.454 176.094 0.077 0.000 1.041 430 V CA 1.864 64.190 62.300 0.045 0.000 1.025 430 V CB -1.053 30.779 31.823 0.013 0.000 0.656 430 V HN 0.692 nan 8.190 nan 0.000 0.451 431 Y N 1.553 121.856 120.300 0.004 0.000 2.165 431 Y HA -0.263 4.286 4.550 -0.002 0.000 0.286 431 Y C 2.469 178.366 175.900 -0.004 0.000 1.155 431 Y CA 1.827 59.928 58.100 0.002 0.000 1.164 431 Y CB -0.257 38.209 38.460 0.011 0.000 0.978 431 Y HN 0.179 nan 8.280 nan 0.000 0.513 432 K N -0.191 120.189 120.400 -0.034 0.000 2.097 432 K HA -0.142 4.178 4.320 -0.002 0.000 0.206 432 K C 2.034 178.562 176.600 -0.121 0.000 1.049 432 K CA 1.852 58.075 56.287 -0.107 0.000 0.933 432 K CB -0.260 32.240 32.500 0.000 0.000 0.717 432 K HN 0.393 nan 8.250 nan 0.000 0.442 433 I N 1.302 121.828 120.570 -0.072 0.000 2.286 433 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 433 I C 2.437 178.504 176.117 -0.084 0.000 1.104 433 I CA 1.098 62.363 61.300 -0.059 0.000 1.397 433 I CB -0.212 37.772 38.000 -0.026 0.000 1.072 433 I HN 0.169 nan 8.210 nan 0.000 0.417 434 Q N -0.033 119.703 119.800 -0.107 0.000 2.167 434 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 434 Q C 2.185 178.082 176.000 -0.171 0.000 0.970 434 Q CA 1.147 56.883 55.803 -0.110 0.000 0.855 434 Q CB -0.096 28.596 28.738 -0.078 0.000 0.911 434 Q HN 0.454 nan 8.270 nan 0.000 0.438 435 M N -0.102 119.316 119.600 -0.303 0.000 2.492 435 M HA -0.045 4.434 4.480 -0.002 0.000 0.262 435 M C 1.737 177.928 176.300 -0.181 0.000 1.090 435 M CA 0.613 55.719 55.300 -0.322 0.000 1.110 435 M CB -0.513 31.767 32.600 -0.533 0.000 1.407 435 M HN 0.328 nan 8.290 nan 0.000 0.470 436 C N -1.184 118.032 119.300 -0.139 0.000 2.778 436 C HA 0.658 5.117 4.460 -0.002 0.000 0.252 436 C C 0.927 175.883 174.990 -0.057 0.000 1.693 436 C CA -0.786 58.180 59.018 -0.086 0.000 1.724 436 C CB -1.431 26.263 27.740 -0.077 0.000 3.153 436 C HN 0.295 nan 8.230 nan 0.000 0.493 437 K N 0.000 120.369 120.400 -0.052 0.000 2.780 437 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 437 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 437 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 437 K HN 0.000 nan 8.250 nan 0.000 0.543