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 3d45_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIIRSNFKI NLHKVYQAIE EADFFAIDGE FSGISDGPSV TALTSGFDTP DATA SEQUENCE EERYQKLKKH SMDFLLFQFG LCAFKYDHTD SKHVTKSFNF YVFPKPFSRS DATA SEQUENCE SPDVKFVCQS SSIDFLASQG FDFNKVFCSG IPYLNQEEER QLREXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE TKEQEELNDA VGFSRVIHAI ANSGKLVVGH NMLLDVMHTI HQFYCPLPAD DATA SEQUENCE LNEFKEMAIC VFPRLLDTKL MASTQPFKDI INNTSLAELE KRLKETPFDP DATA SEQUENCE PKVESAEXXX XXXXXXXXXH EAGYDAYITG LCFISMANYL GXXXXXXXXX DATA SEQUENCE XXXXSKLIEP FFNKLFLMRX XXIPYLNLEG PDLQPKRDHV LHVTFPKEWK DATA SEQUENCE TSDLYQLFSA FGNIQISWID DTSAFVSLSQ PEQVQIAVNT SKYAESYRIQ DATA SEQUENCE TYAEYXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXP DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.222 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.203 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.181 0.000 1.302 2 E N 3.203 123.363 120.200 -0.066 0.000 1.941 2 E HA 0.278 4.759 4.350 0.218 0.000 0.275 2 E C -0.823 175.791 176.600 0.023 0.000 1.113 2 E CA -0.216 56.190 56.400 0.010 0.000 0.878 2 E CB 0.517 30.239 29.700 0.038 0.000 1.070 2 E HN 0.322 nan 8.360 nan 0.000 0.399 3 I N 5.500 126.053 120.570 -0.028 0.000 2.301 3 I HA 0.248 4.549 4.170 0.218 0.000 0.292 3 I C 0.805 177.038 176.117 0.194 0.000 1.046 3 I CA -0.491 60.833 61.300 0.039 0.000 1.282 3 I CB -0.496 37.423 38.000 -0.135 0.000 1.409 3 I HN 0.344 nan 8.210 nan 0.000 0.484 4 I N 3.142 123.816 120.570 0.174 0.000 3.449 4 I HA 0.581 4.882 4.170 0.218 0.000 0.294 4 I C 1.579 177.793 176.117 0.162 0.000 1.163 4 I CA -1.043 60.341 61.300 0.139 0.000 1.010 4 I CB 1.083 39.092 38.000 0.014 0.000 1.307 4 I HN 0.387 nan 8.210 nan 0.000 0.518 5 R N 1.023 121.585 120.500 0.102 0.000 2.103 5 R HA -0.171 4.300 4.340 0.218 0.000 0.234 5 R C 2.310 178.696 176.300 0.143 0.000 1.132 5 R CA 2.863 59.029 56.100 0.110 0.000 0.925 5 R CB -0.478 29.873 30.300 0.085 0.000 0.842 5 R HN 0.923 nan 8.270 nan 0.000 0.430 6 S N 0.725 116.483 115.700 0.097 0.000 2.440 6 S HA -0.144 4.457 4.470 0.218 0.000 0.238 6 S C 1.180 175.837 174.600 0.095 0.000 1.010 6 S CA 1.396 59.646 58.200 0.083 0.000 0.972 6 S CB -0.312 62.915 63.200 0.045 0.000 0.774 6 S HN 0.628 nan 8.310 nan 0.000 0.501 7 N N -0.260 118.513 118.700 0.121 0.000 2.197 7 N HA 0.123 4.994 4.740 0.218 0.000 0.228 7 N C 0.615 176.221 175.510 0.159 0.000 1.212 7 N CA -0.561 52.554 53.050 0.108 0.000 0.883 7 N CB -0.712 37.816 38.487 0.067 0.000 1.107 7 N HN 0.349 nan 8.380 nan 0.000 0.519 8 F N 2.321 122.308 119.950 0.061 0.000 2.060 8 F HA 0.110 4.770 4.527 0.222 0.000 0.295 8 F C 1.921 177.744 175.800 0.038 0.000 1.120 8 F CA 1.622 59.671 58.000 0.081 0.000 1.205 8 F CB -0.004 39.062 39.000 0.111 0.000 0.986 8 F HN -0.068 nan 8.300 nan 0.000 0.470 9 K N 0.544 120.965 120.400 0.035 0.000 2.032 9 K HA -0.189 4.262 4.320 0.218 0.000 0.209 9 K C 2.211 178.720 176.600 -0.151 0.000 1.048 9 K CA 2.236 58.465 56.287 -0.096 0.000 0.927 9 K CB -0.736 31.785 32.500 0.036 0.000 0.712 9 K HN 0.570 nan 8.250 nan 0.000 0.441 10 I N -0.525 119.999 120.570 -0.077 0.000 2.493 10 I HA -0.187 4.114 4.170 0.218 0.000 0.254 10 I C 1.417 177.492 176.117 -0.071 0.000 1.160 10 I CA 1.538 62.785 61.300 -0.088 0.000 1.445 10 I CB -0.060 37.918 38.000 -0.036 0.000 1.086 10 I HN 0.095 nan 8.210 nan 0.000 0.433 11 N N 1.042 119.702 118.700 -0.066 0.000 2.395 11 N HA -0.032 4.840 4.740 0.218 0.000 0.175 11 N C 1.844 177.313 175.510 -0.069 0.000 1.029 11 N CA 0.710 53.758 53.050 -0.002 0.000 0.897 11 N CB -0.114 38.373 38.487 0.000 0.000 0.991 11 N HN 0.313 nan 8.380 nan 0.000 0.441 12 L N 2.532 123.544 121.223 -0.351 0.000 2.085 12 L HA -0.284 4.187 4.340 0.218 0.000 0.218 12 L C 2.491 179.060 176.870 -0.501 0.000 1.080 12 L CA 1.972 56.432 54.840 -0.632 0.000 0.776 12 L CB -0.917 40.639 42.059 -0.838 0.000 0.891 12 L HN 0.413 nan 8.230 nan 0.000 0.437 13 H N -0.592 118.266 119.070 -0.354 0.000 2.352 13 H HA -0.178 4.509 4.556 0.218 0.000 0.299 13 H C 1.951 177.235 175.328 -0.075 0.000 1.097 13 H CA 1.971 57.936 56.048 -0.138 0.000 1.311 13 H CB -0.861 28.884 29.762 -0.028 0.000 1.377 13 H HN 0.425 nan 8.280 nan 0.000 0.504 14 K N 0.444 120.581 120.400 -0.438 0.000 2.113 14 K HA -0.085 4.366 4.320 0.218 0.000 0.208 14 K C 2.457 178.992 176.600 -0.108 0.000 1.047 14 K CA 1.605 57.713 56.287 -0.297 0.000 0.928 14 K CB 0.058 32.489 32.500 -0.117 0.000 0.716 14 K HN 0.156 nan 8.250 nan 0.000 0.446 15 V N 0.482 120.242 119.914 -0.257 0.000 2.255 15 V HA -0.251 4.000 4.120 0.218 0.000 0.243 15 V C 1.977 177.967 176.094 -0.173 0.000 1.038 15 V CA 1.550 63.585 62.300 -0.442 0.000 1.008 15 V CB -0.843 30.602 31.823 -0.631 0.000 0.645 15 V HN 0.286 nan 8.190 nan 0.000 0.449 16 Y N 0.189 120.384 120.300 -0.176 0.000 2.096 16 Y HA -0.389 4.292 4.550 0.218 0.000 0.278 16 Y C 2.979 178.847 175.900 -0.053 0.000 1.192 16 Y CA 1.900 59.933 58.100 -0.112 0.000 1.143 16 Y CB -0.195 38.222 38.460 -0.072 0.000 0.963 16 Y HN 0.280 nan 8.280 nan 0.000 0.505 17 Q N 0.255 120.132 119.800 0.129 0.000 2.050 17 Q HA -0.234 4.237 4.340 0.218 0.000 0.202 17 Q C 2.463 178.521 176.000 0.097 0.000 0.980 17 Q CA 1.438 57.290 55.803 0.082 0.000 0.840 17 Q CB -0.232 28.516 28.738 0.017 0.000 0.898 17 Q HN 0.511 nan 8.270 nan 0.000 0.424 18 A N 0.788 123.669 122.820 0.102 0.000 1.877 18 A HA -0.183 4.268 4.320 0.218 0.000 0.216 18 A C 2.017 179.731 177.584 0.216 0.000 1.186 18 A CA 1.301 53.433 52.037 0.159 0.000 0.620 18 A CB -0.727 18.419 19.000 0.243 0.000 0.822 18 A HN 0.443 nan 8.150 nan 0.000 0.443 19 I N -0.540 120.114 120.570 0.140 0.000 2.151 19 I HA -0.291 4.010 4.170 0.218 0.000 0.243 19 I C 2.645 178.995 176.117 0.388 0.000 1.080 19 I CA 1.880 63.306 61.300 0.210 0.000 1.339 19 I CB -0.207 37.761 38.000 -0.053 0.000 1.039 19 I HN 0.451 nan 8.210 nan 0.000 0.409 20 E N 0.747 121.076 120.200 0.214 0.000 2.152 20 E HA -0.225 4.256 4.350 0.218 0.000 0.192 20 E C 1.737 178.427 176.600 0.149 0.000 0.983 20 E CA 1.283 57.779 56.400 0.159 0.000 0.818 20 E CB 0.147 29.909 29.700 0.103 0.000 0.758 20 E HN 0.679 nan 8.360 nan 0.000 0.467 21 E N -0.357 119.935 120.200 0.154 0.000 2.481 21 E HA 0.238 4.719 4.350 0.218 0.000 0.198 21 E C 0.223 176.911 176.600 0.145 0.000 1.027 21 E CA -0.150 56.327 56.400 0.129 0.000 0.900 21 E CB 0.499 30.259 29.700 0.100 0.000 0.993 21 E HN 0.014 nan 8.360 nan 0.000 0.482 22 A N 1.190 124.130 122.820 0.201 0.000 2.302 22 A HA 0.200 4.651 4.320 0.218 0.000 0.285 22 A C -0.065 177.562 177.584 0.072 0.000 1.105 22 A CA -0.385 51.753 52.037 0.169 0.000 0.816 22 A CB 0.771 19.971 19.000 0.333 0.000 1.067 22 A HN 0.040 nan 8.150 nan 0.000 0.489 23 D N -0.270 120.170 120.400 0.066 0.000 2.120 23 D HA 0.171 4.942 4.640 0.218 0.000 0.202 23 D C 0.257 176.610 176.300 0.089 0.000 0.972 23 D CA 2.074 56.156 54.000 0.135 0.000 0.837 23 D CB -0.046 40.945 40.800 0.319 0.000 0.989 23 D HN 0.569 nan 8.370 nan 0.000 0.469 24 F N -1.606 118.306 119.950 -0.064 0.000 2.662 24 F HA 0.621 5.278 4.527 0.217 0.000 0.312 24 F C -1.419 174.257 175.800 -0.207 0.000 1.113 24 F CA -1.795 56.014 58.000 -0.318 0.000 0.951 24 F CB 0.771 39.660 39.000 -0.184 0.000 1.344 24 F HN -0.322 nan 8.300 nan 0.000 0.462 25 F N 0.940 121.047 119.950 0.262 0.000 2.538 25 F HA 0.874 5.532 4.527 0.219 0.000 0.325 25 F C 0.065 176.060 175.800 0.326 0.000 1.066 25 F CA -1.433 56.714 58.000 0.245 0.000 0.946 25 F CB 1.865 40.987 39.000 0.203 0.000 1.199 25 F HN 0.813 nan 8.300 nan 0.000 0.473 26 A N 2.518 125.653 122.820 0.525 0.000 2.330 26 A HA 0.869 5.320 4.320 0.218 0.000 0.327 26 A C -0.725 177.006 177.584 0.245 0.000 1.155 26 A CA -0.657 51.566 52.037 0.310 0.000 0.803 26 A CB 0.821 19.998 19.000 0.294 0.000 1.208 26 A HN 0.824 nan 8.150 nan 0.000 0.477 27 I N -1.230 119.402 120.570 0.103 0.000 3.108 27 I HA 0.979 5.280 4.170 0.218 0.000 0.312 27 I C -1.111 174.923 176.117 -0.139 0.000 1.095 27 I CA -0.841 60.450 61.300 -0.015 0.000 1.000 27 I CB 2.588 40.554 38.000 -0.058 0.000 1.229 27 I HN 0.530 nan 8.210 nan 0.000 0.454 28 D N 1.249 121.465 120.400 -0.307 0.000 2.769 28 D HA 0.601 5.372 4.640 0.218 0.000 0.219 28 D C -1.100 174.960 176.300 -0.400 0.000 1.245 28 D CA -0.160 53.686 54.000 -0.258 0.000 0.801 28 D CB 2.217 42.928 40.800 -0.149 0.000 1.598 28 D HN 1.058 nan 8.370 nan 0.000 0.485 29 G N 1.725 110.325 108.800 -0.333 0.000 2.416 29 G HA2 0.578 4.669 3.960 0.218 0.000 0.329 29 G HA3 0.578 4.669 3.960 0.218 0.000 0.329 29 G C -0.738 173.711 174.900 -0.752 0.000 1.173 29 G CA -0.619 44.219 45.100 -0.437 0.000 0.929 29 G HN 0.338 nan 8.290 nan 0.000 0.475 30 E N 0.705 120.578 120.200 -0.545 0.000 2.204 30 E HA 0.499 4.980 4.350 0.218 0.000 0.276 30 E C -0.924 175.286 176.600 -0.651 0.000 0.974 30 E CA -0.201 55.889 56.400 -0.517 0.000 0.815 30 E CB 2.102 31.817 29.700 0.026 0.000 1.119 30 E HN 0.383 nan 8.360 nan 0.000 0.393 31 F N -0.480 119.405 119.950 -0.108 0.000 2.639 31 F HA 0.238 4.892 4.527 0.212 0.000 0.339 31 F C 1.778 177.140 175.800 -0.731 0.000 1.071 31 F CA -0.941 56.799 58.000 -0.432 0.000 0.994 31 F CB 1.060 39.996 39.000 -0.106 0.000 1.341 31 F HN 0.301 nan 8.300 nan 0.000 0.498 32 S N -0.592 114.795 115.700 -0.523 0.000 2.402 32 S HA 0.309 4.910 4.470 0.218 0.000 0.229 32 S C 0.325 174.915 174.600 -0.017 0.000 1.021 32 S CA 1.153 59.232 58.200 -0.201 0.000 0.974 32 S CB -0.313 62.968 63.200 0.136 0.000 0.800 32 S HN 0.952 nan 8.310 nan 0.000 0.484 33 G N -0.701 107.928 108.800 -0.286 0.000 2.387 33 G HA2 0.405 4.496 3.960 0.218 0.000 0.294 33 G HA3 0.405 4.496 3.960 0.218 0.000 0.294 33 G C -0.044 174.178 174.900 -1.131 0.000 1.509 33 G CA -0.586 43.979 45.100 -0.892 0.000 0.806 33 G HN 0.062 nan 8.290 nan 0.000 0.546 34 I N -0.279 119.830 120.570 -0.769 0.000 2.681 34 I HA 0.206 4.507 4.170 0.218 0.000 0.247 34 I C 1.326 177.307 176.117 -0.228 0.000 1.091 34 I CA 0.947 62.026 61.300 -0.368 0.000 1.442 34 I CB 0.163 38.065 38.000 -0.163 0.000 1.219 34 I HN 0.457 nan 8.210 nan 0.000 0.451 35 S N 0.763 116.360 115.700 -0.171 0.000 2.526 35 S HA 0.323 4.924 4.470 0.218 0.000 0.293 35 S C -0.200 174.579 174.600 0.297 0.000 1.092 35 S CA -0.792 57.483 58.200 0.125 0.000 0.980 35 S CB 1.496 64.703 63.200 0.012 0.000 1.048 35 S HN 0.300 nan 8.310 nan 0.000 0.483 36 D N 4.433 125.079 120.400 0.409 0.000 2.006 36 D HA 0.208 4.979 4.640 0.218 0.000 0.304 36 D C 1.941 178.297 176.300 0.093 0.000 1.101 36 D CA 0.775 54.944 54.000 0.282 0.000 0.903 36 D CB -1.378 39.535 40.800 0.188 0.000 1.058 36 D HN 0.665 nan 8.370 nan 0.000 0.361 37 G N 0.888 109.704 108.800 0.026 0.000 3.017 37 G HA2 -0.216 3.875 3.960 0.218 0.000 0.232 37 G HA3 -0.216 3.875 3.960 0.218 0.000 0.232 37 G C -1.533 173.281 174.900 -0.142 0.000 1.165 37 G CA 1.560 46.615 45.100 -0.076 0.000 0.761 37 G HN 0.462 nan 8.290 nan 0.000 0.876 38 P HA 0.267 nan 4.420 nan 0.000 0.270 38 P C 0.293 177.523 177.300 -0.116 0.000 1.223 38 P CA 0.009 62.975 63.100 -0.223 0.000 0.785 38 P CB 0.745 32.237 31.700 -0.347 0.000 0.923 39 S N -0.070 115.589 115.700 -0.068 0.000 2.606 39 S HA 0.059 4.660 4.470 0.218 0.000 0.257 39 S C 1.458 176.042 174.600 -0.026 0.000 1.327 39 S CA -0.675 57.503 58.200 -0.037 0.000 0.984 39 S CB -0.269 62.918 63.200 -0.022 0.000 0.941 39 S HN 0.221 nan 8.310 nan 0.000 0.576 40 V N 1.400 121.305 119.914 -0.015 0.000 2.237 40 V HA -0.205 4.047 4.120 0.218 0.000 0.245 40 V C 2.993 179.096 176.094 0.015 0.000 1.046 40 V CA 2.310 64.606 62.300 -0.006 0.000 1.007 40 V CB -2.175 29.643 31.823 -0.008 0.000 0.638 40 V HN 1.101 nan 8.190 nan 0.000 0.445 41 T N -0.254 114.317 114.554 0.028 0.000 2.788 41 T HA -0.119 4.362 4.350 0.218 0.000 0.268 41 T C 1.946 176.680 174.700 0.057 0.000 1.044 41 T CA 1.369 63.502 62.100 0.056 0.000 1.139 41 T CB -0.666 68.247 68.868 0.075 0.000 0.867 41 T HN 0.519 nan 8.240 nan 0.000 0.454 42 A N 1.060 123.900 122.820 0.033 0.000 2.084 42 A HA 0.115 4.566 4.320 0.218 0.000 0.221 42 A C 2.311 179.918 177.584 0.039 0.000 1.161 42 A CA 1.108 53.164 52.037 0.031 0.000 0.653 42 A CB -0.790 18.207 19.000 -0.004 0.000 0.802 42 A HN 0.585 nan 8.150 nan 0.000 0.457 43 L N -1.533 119.709 121.223 0.032 0.000 2.463 43 L HA 0.065 4.536 4.340 0.218 0.000 0.219 43 L C 0.112 177.011 176.870 0.049 0.000 1.088 43 L CA 0.666 55.530 54.840 0.039 0.000 0.849 43 L CB 0.364 42.435 42.059 0.021 0.000 1.012 43 L HN 0.208 nan 8.230 nan 0.000 0.468 44 T N -1.002 113.586 114.554 0.057 0.000 3.250 44 T HA 0.154 4.635 4.350 0.218 0.000 0.391 44 T C 0.958 175.719 174.700 0.102 0.000 1.502 44 T CA -0.207 61.932 62.100 0.066 0.000 1.320 44 T CB 1.146 70.047 68.868 0.056 0.000 1.102 44 T HN -0.051 nan 8.240 nan 0.000 0.610 45 S N 1.246 117.023 115.700 0.128 0.000 2.561 45 S HA 0.243 4.844 4.470 0.218 0.000 0.225 45 S C 2.051 176.835 174.600 0.307 0.000 0.977 45 S CA 0.487 58.812 58.200 0.209 0.000 0.926 45 S CB -0.069 63.264 63.200 0.222 0.000 0.769 45 S HN 1.018 nan 8.310 nan 0.000 0.533 46 G N 1.386 110.309 108.800 0.206 0.000 3.079 46 G HA2 -0.273 3.818 3.960 0.218 0.000 0.214 46 G HA3 -0.273 3.818 3.960 0.218 0.000 0.214 46 G C 0.080 175.050 174.900 0.118 0.000 1.335 46 G CA -0.102 45.109 45.100 0.186 0.000 0.822 46 G HN 0.530 nan 8.290 nan 0.000 0.545 47 F N 3.553 123.401 119.950 -0.170 0.000 2.430 47 F HA 0.528 5.185 4.527 0.217 0.000 0.362 47 F C -1.179 174.509 175.800 -0.187 0.000 1.103 47 F CA -0.578 57.225 58.000 -0.329 0.000 1.045 47 F CB 1.261 39.834 39.000 -0.711 0.000 1.276 47 F HN 0.372 nan 8.300 nan 0.000 0.444 48 D N 2.583 123.043 120.400 0.099 0.000 2.886 48 D HA 0.116 4.887 4.640 0.218 0.000 0.216 48 D C -0.866 175.429 176.300 -0.008 0.000 1.256 48 D CA -0.472 53.510 54.000 -0.031 0.000 0.844 48 D CB 1.714 42.542 40.800 0.048 0.000 1.669 48 D HN 0.217 nan 8.370 nan 0.000 0.513 49 T N 1.423 115.935 114.554 -0.070 0.000 2.907 49 T HA 0.279 4.760 4.350 0.218 0.000 0.298 49 T C -1.460 173.241 174.700 0.002 0.000 1.017 49 T CA -1.198 60.884 62.100 -0.030 0.000 1.118 49 T CB 0.656 69.488 68.868 -0.060 0.000 0.948 49 T HN 0.139 nan 8.240 nan 0.000 0.531 50 P HA -0.243 nan 4.420 nan 0.000 0.218 50 P C 1.615 178.939 177.300 0.041 0.000 1.132 50 P CA 1.315 64.424 63.100 0.015 0.000 0.968 50 P CB 0.084 31.784 31.700 -0.002 0.000 0.783 51 E N -0.435 119.779 120.200 0.023 0.000 2.113 51 E HA -0.264 4.217 4.350 0.218 0.000 0.210 51 E C 1.959 178.612 176.600 0.088 0.000 1.040 51 E CA 1.566 57.996 56.400 0.049 0.000 0.847 51 E CB -0.605 29.107 29.700 0.020 0.000 0.755 51 E HN 0.492 nan 8.360 nan 0.000 0.459 52 E N -0.167 120.060 120.200 0.045 0.000 2.107 52 E HA -0.174 4.307 4.350 0.218 0.000 0.191 52 E C 2.210 178.832 176.600 0.037 0.000 0.982 52 E CA 0.789 57.210 56.400 0.035 0.000 0.809 52 E CB -0.117 29.593 29.700 0.017 0.000 0.756 52 E HN 0.033 nan 8.360 nan 0.000 0.459 53 R N 1.003 121.527 120.500 0.041 0.000 2.070 53 R HA -0.233 4.238 4.340 0.218 0.000 0.232 53 R C 2.286 178.597 176.300 0.019 0.000 1.138 53 R CA 1.800 57.919 56.100 0.031 0.000 0.936 53 R CB -1.208 29.108 30.300 0.026 0.000 0.839 53 R HN 0.204 nan 8.270 nan 0.000 0.429 54 Y N 1.078 121.320 120.300 -0.097 0.000 2.069 54 Y HA -0.352 4.334 4.550 0.227 0.000 0.278 54 Y C 2.330 178.147 175.900 -0.138 0.000 1.175 54 Y CA 2.598 60.601 58.100 -0.162 0.000 1.134 54 Y CB -0.647 37.703 38.460 -0.184 0.000 0.965 54 Y HN 0.313 nan 8.280 nan 0.000 0.498 55 Q N 0.547 120.299 119.800 -0.080 0.000 2.096 55 Q HA -0.178 4.294 4.340 0.218 0.000 0.204 55 Q C 2.267 178.141 176.000 -0.210 0.000 0.982 55 Q CA 2.136 57.843 55.803 -0.161 0.000 0.850 55 Q CB -0.179 28.552 28.738 -0.013 0.000 0.901 55 Q HN 0.499 nan 8.270 nan 0.000 0.422 56 K N -0.311 120.021 120.400 -0.113 0.000 1.978 56 K HA -0.159 4.292 4.320 0.218 0.000 0.214 56 K C 2.010 178.557 176.600 -0.087 0.000 1.049 56 K CA 1.587 57.847 56.287 -0.046 0.000 0.939 56 K CB -0.430 32.105 32.500 0.060 0.000 0.721 56 K HN 0.216 nan 8.250 nan 0.000 0.441 57 L N 1.103 122.260 121.223 -0.109 0.000 2.081 57 L HA -0.269 4.202 4.340 0.218 0.000 0.212 57 L C 2.618 179.345 176.870 -0.238 0.000 1.080 57 L CA 1.450 56.208 54.840 -0.137 0.000 0.754 57 L CB -0.466 41.487 42.059 -0.176 0.000 0.893 57 L HN 0.300 nan 8.230 nan 0.000 0.433 58 K N 0.750 120.911 120.400 -0.400 0.000 2.025 58 K HA -0.217 4.234 4.320 0.218 0.000 0.207 58 K C 2.170 178.578 176.600 -0.320 0.000 1.049 58 K CA 1.469 57.488 56.287 -0.447 0.000 0.933 58 K CB -0.005 32.123 32.500 -0.619 0.000 0.714 58 K HN 0.046 nan 8.250 nan 0.000 0.438 59 K N -1.029 119.161 120.400 -0.351 0.000 2.439 59 K HA -0.085 4.366 4.320 0.218 0.000 0.197 59 K C 0.536 176.880 176.600 -0.427 0.000 1.041 59 K CA 1.146 57.169 56.287 -0.440 0.000 0.970 59 K CB 0.124 32.230 32.500 -0.656 0.000 0.773 59 K HN 0.404 nan 8.250 nan 0.000 0.479 60 H N -3.004 116.026 119.070 -0.066 0.000 3.540 60 H HA 0.201 4.880 4.556 0.206 0.000 0.259 60 H C 0.694 176.088 175.328 0.110 0.000 1.197 60 H CA -0.172 55.881 56.048 0.008 0.000 1.136 60 H CB 1.290 31.064 29.762 0.020 0.000 1.605 60 H HN -0.012 nan 8.280 nan 0.000 0.657 61 S N -0.253 115.545 115.700 0.164 0.000 2.631 61 S HA 0.036 4.637 4.470 0.218 0.000 0.246 61 S C 1.254 176.012 174.600 0.262 0.000 1.068 61 S CA -0.102 58.286 58.200 0.313 0.000 0.995 61 S CB 0.455 63.745 63.200 0.149 0.000 0.944 61 S HN 0.063 nan 8.310 nan 0.000 0.529 62 M N 2.260 121.841 119.600 -0.032 0.000 2.619 62 M HA 0.158 4.769 4.480 0.218 0.000 0.251 62 M C 0.376 176.556 176.300 -0.201 0.000 1.106 62 M CA 0.547 55.722 55.300 -0.207 0.000 1.086 62 M CB -0.522 31.710 32.600 -0.613 0.000 1.465 62 M HN 0.063 nan 8.290 nan 0.000 0.506 63 D N -1.044 119.182 120.400 -0.291 0.000 2.339 63 D HA 0.062 4.833 4.640 0.218 0.000 0.217 63 D C -0.044 176.051 176.300 -0.341 0.000 1.050 63 D CA 0.232 54.061 54.000 -0.285 0.000 0.856 63 D CB 0.095 40.683 40.800 -0.353 0.000 0.922 63 D HN 0.223 nan 8.370 nan 0.000 0.518 64 F N 0.719 120.625 119.950 -0.072 0.000 2.382 64 F HA 0.203 4.786 4.527 0.093 0.000 0.331 64 F C 0.625 176.275 175.800 -0.249 0.000 1.121 64 F CA -1.075 56.865 58.000 -0.099 0.000 1.183 64 F CB 0.797 39.739 39.000 -0.096 0.000 1.207 64 F HN -0.223 nan 8.300 nan 0.000 0.555 65 L N 4.228 125.456 121.223 0.007 0.000 2.265 65 L HA 0.354 4.825 4.340 0.218 0.000 0.288 65 L C -0.712 176.022 176.870 -0.227 0.000 1.058 65 L CA -0.685 54.040 54.840 -0.192 0.000 0.809 65 L CB 0.700 42.512 42.059 -0.411 0.000 1.179 65 L HN 0.444 nan 8.230 nan 0.000 0.429 66 L N 7.551 128.748 121.223 -0.044 0.000 2.485 66 L HA 0.187 4.658 4.340 0.218 0.000 0.279 66 L C -0.075 176.913 176.870 0.197 0.000 1.124 66 L CA 0.402 55.403 54.840 0.267 0.000 0.888 66 L CB -0.333 41.967 42.059 0.403 0.000 1.217 66 L HN 0.688 nan 8.230 nan 0.000 0.464 67 F N 2.255 122.296 119.950 0.152 0.000 2.746 67 F HA 0.434 5.100 4.527 0.233 0.000 0.320 67 F C 0.129 175.987 175.800 0.096 0.000 1.097 67 F CA -0.897 57.165 58.000 0.104 0.000 1.195 67 F CB -0.883 38.158 39.000 0.069 0.000 1.056 67 F HN 0.542 nan 8.300 nan 0.000 0.562 68 Q N 0.763 120.861 119.800 0.497 0.000 2.263 68 Q HA 0.417 4.888 4.340 0.218 0.000 0.266 68 Q C -2.360 173.725 176.000 0.142 0.000 1.002 68 Q CA -0.549 55.352 55.803 0.162 0.000 0.790 68 Q CB 2.218 31.021 28.738 0.108 0.000 1.272 68 Q HN 0.232 nan 8.270 nan 0.000 0.435 69 F N 2.466 122.432 119.950 0.028 0.000 2.426 69 F HA 0.714 5.370 4.527 0.215 0.000 0.348 69 F C 0.201 176.131 175.800 0.216 0.000 1.124 69 F CA -0.451 57.644 58.000 0.159 0.000 1.008 69 F CB 1.407 40.566 39.000 0.265 0.000 1.139 69 F HN 0.617 nan 8.300 nan 0.000 0.452 70 G N 6.107 114.927 108.800 0.033 0.000 2.332 70 G HA2 0.542 4.633 3.960 0.218 0.000 0.310 70 G HA3 0.542 4.633 3.960 0.218 0.000 0.310 70 G C -2.135 172.931 174.900 0.276 0.000 1.123 70 G CA -0.499 44.691 45.100 0.150 0.000 0.873 70 G HN 0.619 nan 8.290 nan 0.000 0.460 71 L N 2.834 124.344 121.223 0.479 0.000 2.476 71 L HA 0.638 5.109 4.340 0.218 0.000 0.269 71 L C -1.022 176.109 176.870 0.435 0.000 0.965 71 L CA -0.935 54.207 54.840 0.504 0.000 0.845 71 L CB 1.675 44.112 42.059 0.631 0.000 1.259 71 L HN 0.553 nan 8.230 nan 0.000 0.403 72 C N 5.279 124.791 119.300 0.354 0.000 2.322 72 C HA 0.910 5.501 4.460 0.218 0.000 0.324 72 C C 0.424 175.610 174.990 0.326 0.000 1.249 72 C CA -0.222 58.962 59.018 0.277 0.000 1.453 72 C CB 0.014 27.910 27.740 0.262 0.000 2.145 72 C HN 1.070 nan 8.230 nan 0.000 0.466 73 A N 5.418 128.383 122.820 0.242 0.000 2.331 73 A HA 0.776 5.227 4.320 0.218 0.000 0.283 73 A C -0.931 176.586 177.584 -0.111 0.000 1.142 73 A CA -0.103 52.113 52.037 0.298 0.000 0.812 73 A CB 0.198 19.439 19.000 0.402 0.000 1.074 73 A HN 0.800 nan 8.150 nan 0.000 0.497 74 F N 1.431 121.228 119.950 -0.256 0.000 2.467 74 F HA 0.525 5.183 4.527 0.217 0.000 0.336 74 F C 0.436 176.141 175.800 -0.158 0.000 1.123 74 F CA -0.296 57.491 58.000 -0.354 0.000 0.964 74 F CB 2.233 40.636 39.000 -0.995 0.000 1.136 74 F HN 0.546 nan 8.300 nan 0.000 0.447 75 K N 3.962 124.468 120.400 0.177 0.000 2.426 75 K HA 0.287 4.738 4.320 0.218 0.000 0.254 75 K C -1.801 174.892 176.600 0.155 0.000 0.936 75 K CA -0.708 55.683 56.287 0.175 0.000 0.801 75 K CB 1.442 34.005 32.500 0.106 0.000 1.139 75 K HN 0.740 nan 8.250 nan 0.000 0.424 76 Y N 3.846 124.126 120.300 -0.034 0.000 2.393 76 Y HA 0.054 4.735 4.550 0.218 0.000 0.338 76 Y C -0.058 175.715 175.900 -0.212 0.000 1.029 76 Y CA -0.088 57.807 58.100 -0.341 0.000 1.239 76 Y CB 0.719 38.901 38.460 -0.464 0.000 1.170 76 Y HN 0.581 nan 8.280 nan 0.000 0.515 77 D N 4.638 124.874 120.400 -0.273 0.000 2.280 77 D HA 0.045 4.816 4.640 0.218 0.000 0.243 77 D C 0.179 176.483 176.300 0.006 0.000 1.129 77 D CA -0.041 53.917 54.000 -0.069 0.000 0.848 77 D CB 0.860 41.598 40.800 -0.103 0.000 1.107 77 D HN 0.851 nan 8.370 nan 0.000 0.471 78 H N 1.378 120.582 119.070 0.223 0.000 2.502 78 H HA -0.057 4.630 4.556 0.219 0.000 0.283 78 H C 1.834 177.248 175.328 0.144 0.000 1.015 78 H CA 1.869 58.076 56.048 0.266 0.000 1.298 78 H CB 0.668 30.521 29.762 0.152 0.000 1.411 78 H HN 0.512 nan 8.280 nan 0.000 0.556 79 T N -1.537 113.126 114.554 0.181 0.000 2.735 79 T HA -0.103 4.378 4.350 0.218 0.000 0.256 79 T C 1.252 175.990 174.700 0.063 0.000 1.042 79 T CA 1.226 63.389 62.100 0.106 0.000 1.147 79 T CB -0.127 68.784 68.868 0.071 0.000 0.865 79 T HN 0.176 nan 8.240 nan 0.000 0.421 80 D N 0.989 121.397 120.400 0.014 0.000 2.328 80 D HA 0.281 5.052 4.640 0.218 0.000 0.226 80 D C 0.738 177.010 176.300 -0.048 0.000 1.066 80 D CA 0.145 54.136 54.000 -0.014 0.000 0.861 80 D CB -0.152 40.631 40.800 -0.029 0.000 0.912 80 D HN 0.293 nan 8.370 nan 0.000 0.521 81 S N -0.288 115.383 115.700 -0.049 0.000 3.257 81 S HA -0.241 4.360 4.470 0.218 0.000 0.300 81 S C 0.477 174.867 174.600 -0.350 0.000 1.275 81 S CA 1.203 59.356 58.200 -0.079 0.000 1.023 81 S CB -1.153 62.076 63.200 0.048 0.000 1.180 81 S HN 0.652 nan 8.310 nan 0.000 0.660 82 K N 0.393 120.543 120.400 -0.417 0.000 2.139 82 K HA 0.603 5.054 4.320 0.218 0.000 0.243 82 K C -0.417 175.831 176.600 -0.586 0.000 0.983 82 K CA -0.975 55.099 56.287 -0.355 0.000 0.890 82 K CB 0.855 33.263 32.500 -0.152 0.000 1.090 82 K HN 0.193 nan 8.250 nan 0.000 0.445 83 H N 0.510 119.412 119.070 -0.280 0.000 2.489 83 H HA 0.252 4.939 4.556 0.219 0.000 0.322 83 H C -0.690 174.599 175.328 -0.066 0.000 1.091 83 H CA -0.635 55.329 56.048 -0.139 0.000 1.291 83 H CB 1.789 31.605 29.762 0.091 0.000 1.436 83 H HN 0.259 nan 8.280 nan 0.000 0.480 84 V N 3.875 123.816 119.914 0.044 0.000 2.509 84 V HA 0.188 4.439 4.120 0.218 0.000 0.284 84 V C 0.692 176.747 176.094 -0.064 0.000 1.047 84 V CA -0.424 61.874 62.300 -0.004 0.000 0.952 84 V CB 1.562 33.374 31.823 -0.019 0.000 0.988 84 V HN 0.897 nan 8.190 nan 0.000 0.469 85 T N 2.238 116.708 114.554 -0.140 0.000 2.924 85 T HA 0.763 5.244 4.350 0.218 0.000 0.291 85 T C -0.824 173.742 174.700 -0.223 0.000 1.045 85 T CA -0.981 60.923 62.100 -0.326 0.000 1.015 85 T CB 2.081 70.739 68.868 -0.351 0.000 1.103 85 T HN 0.551 nan 8.240 nan 0.000 0.496 86 K N 1.218 121.472 120.400 -0.243 0.000 2.581 86 K HA 0.569 5.020 4.320 0.218 0.000 0.249 86 K C -1.173 175.274 176.600 -0.255 0.000 0.966 86 K CA -0.670 55.474 56.287 -0.238 0.000 0.811 86 K CB 2.229 34.688 32.500 -0.070 0.000 1.223 86 K HN 0.918 nan 8.250 nan 0.000 0.438 87 S N 1.761 117.179 115.700 -0.469 0.000 2.542 87 S HA 0.766 5.367 4.470 0.218 0.000 0.293 87 S C -0.828 173.424 174.600 -0.581 0.000 1.089 87 S CA -0.819 57.208 58.200 -0.288 0.000 0.961 87 S CB 0.964 64.076 63.200 -0.146 0.000 1.062 87 S HN 0.330 nan 8.310 nan 0.000 0.483 88 F N 0.524 120.464 119.950 -0.018 0.000 2.599 88 F HA 0.503 5.160 4.527 0.217 0.000 0.311 88 F C 0.303 176.006 175.800 -0.162 0.000 1.076 88 F CA -0.771 57.123 58.000 -0.176 0.000 0.937 88 F CB 2.245 41.096 39.000 -0.248 0.000 1.282 88 F HN 0.642 nan 8.300 nan 0.000 0.460 89 N N 2.186 120.789 118.700 -0.162 0.000 2.626 89 N HA 0.368 5.239 4.740 0.218 0.000 0.249 89 N C -1.722 173.622 175.510 -0.277 0.000 1.021 89 N CA -0.336 52.605 53.050 -0.182 0.000 0.886 89 N CB 0.763 39.104 38.487 -0.243 0.000 1.149 89 N HN 0.301 nan 8.380 nan 0.000 0.517 90 F N 2.409 122.351 119.950 -0.013 0.000 2.411 90 F HA 0.314 4.970 4.527 0.216 0.000 0.350 90 F C 0.005 175.641 175.800 -0.275 0.000 1.114 90 F CA -0.494 57.460 58.000 -0.078 0.000 1.135 90 F CB 0.453 39.393 39.000 -0.100 0.000 1.120 90 F HN 0.313 nan 8.300 nan 0.000 0.495 91 Y N 2.731 123.032 120.300 0.001 0.000 2.350 91 Y HA 0.504 5.183 4.550 0.214 0.000 0.340 91 Y C 0.116 175.964 175.900 -0.087 0.000 1.006 91 Y CA -0.970 57.092 58.100 -0.063 0.000 1.166 91 Y CB 1.181 39.561 38.460 -0.132 0.000 1.168 91 Y HN 0.405 nan 8.280 nan 0.000 0.502 92 V N 1.918 121.880 119.914 0.080 0.000 2.680 92 V HA 0.760 5.011 4.120 0.218 0.000 0.309 92 V C -1.383 174.919 176.094 0.346 0.000 1.052 92 V CA -1.186 61.153 62.300 0.065 0.000 0.908 92 V CB 2.117 33.798 31.823 -0.237 0.000 1.001 92 V HN 0.597 nan 8.190 nan 0.000 0.431 93 F N 5.785 125.880 119.950 0.242 0.000 2.623 93 F HA 0.729 5.379 4.527 0.206 0.000 0.323 93 F C -2.796 173.140 175.800 0.226 0.000 1.158 93 F CA -1.857 56.297 58.000 0.257 0.000 1.030 93 F CB 2.965 42.087 39.000 0.203 0.000 1.280 93 F HN 0.492 nan 8.300 nan 0.000 0.474 94 P HA 0.010 nan 4.420 nan 0.000 0.226 94 P C -0.639 176.245 177.300 -0.693 0.000 1.783 94 P CA -0.047 62.643 63.100 -0.684 0.000 0.980 94 P CB 0.036 31.450 31.700 -0.477 0.000 1.967 95 K N 3.405 123.522 120.400 -0.471 0.000 2.472 95 K HA 0.094 4.545 4.320 0.218 0.000 0.280 95 K C -1.752 174.833 176.600 -0.025 0.000 1.028 95 K CA -1.327 54.938 56.287 -0.036 0.000 1.045 95 K CB 0.127 32.785 32.500 0.262 0.000 0.902 95 K HN 0.210 nan 8.250 nan 0.000 0.478 96 P HA -0.081 nan 4.420 nan 0.000 0.268 96 P C -0.000 177.393 177.300 0.155 0.000 1.205 96 P CA -0.147 62.983 63.100 0.050 0.000 0.771 96 P CB 0.459 32.188 31.700 0.048 0.000 0.858 97 F N 2.249 122.178 119.950 -0.034 0.000 2.149 97 F HA -0.053 4.604 4.527 0.217 0.000 0.294 97 F C 1.371 177.171 175.800 -0.000 0.000 1.095 97 F CA 1.143 59.134 58.000 -0.014 0.000 1.276 97 F CB -0.255 38.732 39.000 -0.021 0.000 1.023 97 F HN 0.433 nan 8.300 nan 0.000 0.480 98 S N -0.214 115.441 115.700 -0.076 0.000 2.971 98 S HA 0.449 5.050 4.470 0.218 0.000 0.320 98 S C 0.687 175.243 174.600 -0.073 0.000 1.111 98 S CA -0.752 57.331 58.200 -0.194 0.000 0.870 98 S CB 1.422 64.487 63.200 -0.224 0.000 1.331 98 S HN 0.152 nan 8.310 nan 0.000 0.635 99 R N 0.769 121.226 120.500 -0.072 0.000 2.280 99 R HA 0.252 4.723 4.340 0.218 0.000 0.195 99 R C 1.483 177.769 176.300 -0.025 0.000 0.935 99 R CA 0.926 57.003 56.100 -0.038 0.000 1.033 99 R CB -0.737 29.539 30.300 -0.039 0.000 0.964 99 R HN 0.722 nan 8.270 nan 0.000 0.489 100 S N -0.298 115.386 115.700 -0.027 0.000 2.506 100 S HA 0.068 4.669 4.470 0.218 0.000 0.219 100 S C 1.002 175.605 174.600 0.004 0.000 1.031 100 S CA -0.387 57.806 58.200 -0.011 0.000 0.911 100 S CB 0.261 63.453 63.200 -0.013 0.000 0.812 100 S HN 0.132 nan 8.310 nan 0.000 0.497 101 S N 3.561 119.270 115.700 0.015 0.000 2.568 101 S HA 0.289 4.890 4.470 0.218 0.000 0.282 101 S C -2.550 172.061 174.600 0.020 0.000 1.338 101 S CA -1.016 57.209 58.200 0.042 0.000 1.045 101 S CB -0.183 63.077 63.200 0.099 0.000 0.873 101 S HN 0.134 nan 8.310 nan 0.000 0.516 102 P HA 0.158 nan 4.420 nan 0.000 0.266 102 P C -1.096 176.196 177.300 -0.013 0.000 1.195 102 P CA -0.020 63.078 63.100 -0.004 0.000 0.768 102 P CB 0.287 31.980 31.700 -0.012 0.000 0.838 103 D N 2.588 122.982 120.400 -0.010 0.000 2.454 103 D HA 0.185 4.956 4.640 0.218 0.000 0.225 103 D C -0.526 175.768 176.300 -0.011 0.000 1.081 103 D CA -0.369 53.625 54.000 -0.010 0.000 0.864 103 D CB 0.391 41.189 40.800 -0.003 0.000 1.040 103 D HN -0.071 nan 8.370 nan 0.000 0.517 104 V N 3.497 123.405 119.914 -0.010 0.000 2.740 104 V HA 0.194 4.445 4.120 0.218 0.000 0.303 104 V C 0.379 176.501 176.094 0.047 0.000 1.054 104 V CA -0.123 62.196 62.300 0.031 0.000 1.106 104 V CB 0.680 32.533 31.823 0.051 0.000 0.957 104 V HN 0.370 nan 8.190 nan 0.000 0.486 105 K N 4.983 125.401 120.400 0.031 0.000 2.527 105 K HA 0.521 4.972 4.320 0.218 0.000 0.240 105 K C -0.650 175.943 176.600 -0.011 0.000 0.989 105 K CA -0.121 56.123 56.287 -0.072 0.000 0.985 105 K CB 0.972 33.428 32.500 -0.074 0.000 1.221 105 K HN 0.573 nan 8.250 nan 0.000 0.458 106 F N -0.350 119.627 119.950 0.046 0.000 2.457 106 F HA 0.807 5.437 4.527 0.171 0.000 0.330 106 F C -0.242 175.580 175.800 0.037 0.000 1.069 106 F CA -1.429 56.594 58.000 0.038 0.000 1.009 106 F CB 0.606 39.678 39.000 0.121 0.000 1.276 106 F HN -0.025 nan 8.300 nan 0.000 0.492 107 V N 0.300 120.349 119.914 0.225 0.000 2.815 107 V HA 0.487 4.738 4.120 0.218 0.000 0.314 107 V C -0.621 175.788 176.094 0.526 0.000 1.064 107 V CA -0.840 61.539 62.300 0.132 0.000 0.952 107 V CB 1.601 33.286 31.823 -0.229 0.000 1.020 107 V HN 1.092 nan 8.190 nan 0.000 0.439 108 C N 2.553 122.142 119.300 0.482 0.000 2.493 108 C HA 0.667 5.258 4.460 0.218 0.000 0.326 108 C C -0.088 175.149 174.990 0.412 0.000 1.200 108 C CA -0.616 58.707 59.018 0.508 0.000 1.739 108 C CB 1.225 29.210 27.740 0.407 0.000 2.300 108 C HN 0.959 nan 8.230 nan 0.000 0.500 109 Q N 1.525 121.473 119.800 0.245 0.000 2.333 109 Q HA 0.308 4.780 4.340 0.218 0.000 0.268 109 Q C 0.459 176.514 176.000 0.093 0.000 1.007 109 Q CA -0.249 55.620 55.803 0.110 0.000 0.810 109 Q CB 1.409 30.069 28.738 -0.129 0.000 1.264 109 Q HN 0.809 nan 8.270 nan 0.000 0.452 110 S N 1.779 117.536 115.700 0.094 0.000 2.383 110 S HA -0.202 4.399 4.470 0.218 0.000 0.229 110 S C 1.644 176.297 174.600 0.088 0.000 1.030 110 S CA 1.765 60.017 58.200 0.088 0.000 1.002 110 S CB -0.132 63.109 63.200 0.067 0.000 0.829 110 S HN 0.843 nan 8.310 nan 0.000 0.467 111 S N 2.265 118.007 115.700 0.070 0.000 2.356 111 S HA -0.094 4.507 4.470 0.218 0.000 0.223 111 S C 2.035 176.710 174.600 0.125 0.000 1.032 111 S CA 1.295 59.545 58.200 0.083 0.000 1.005 111 S CB -0.829 62.399 63.200 0.047 0.000 0.867 111 S HN 0.444 nan 8.310 nan 0.000 0.449 112 S N 2.590 118.338 115.700 0.080 0.000 2.365 112 S HA -0.065 4.536 4.470 0.218 0.000 0.225 112 S C 1.879 176.611 174.600 0.219 0.000 1.039 112 S CA 1.526 59.789 58.200 0.105 0.000 1.033 112 S CB -0.616 62.591 63.200 0.010 0.000 0.887 112 S HN 0.414 nan 8.310 nan 0.000 0.447 113 I N 2.040 122.743 120.570 0.221 0.000 2.142 113 I HA -0.158 4.143 4.170 0.218 0.000 0.240 113 I C 2.401 178.695 176.117 0.295 0.000 1.078 113 I CA 1.504 62.985 61.300 0.302 0.000 1.343 113 I CB -1.558 36.567 38.000 0.209 0.000 1.046 113 I HN 0.228 nan 8.210 nan 0.000 0.405 114 D N 0.711 121.228 120.400 0.194 0.000 2.133 114 D HA -0.283 4.488 4.640 0.218 0.000 0.192 114 D C 2.147 178.545 176.300 0.164 0.000 1.001 114 D CA 1.413 55.507 54.000 0.157 0.000 0.844 114 D CB -0.230 40.640 40.800 0.117 0.000 0.944 114 D HN 0.247 nan 8.370 nan 0.000 0.447 115 F N 0.502 120.496 119.950 0.074 0.000 2.046 115 F HA -0.149 4.507 4.527 0.215 0.000 0.297 115 F C 2.144 177.977 175.800 0.055 0.000 1.123 115 F CA 1.360 59.386 58.000 0.042 0.000 1.199 115 F CB -0.455 38.552 39.000 0.012 0.000 0.972 115 F HN -0.025 nan 8.300 nan 0.000 0.474 116 L N 0.072 121.461 121.223 0.276 0.000 2.089 116 L HA -0.314 4.157 4.340 0.218 0.000 0.213 116 L C 2.752 179.692 176.870 0.117 0.000 1.079 116 L CA 1.321 56.231 54.840 0.118 0.000 0.758 116 L CB -1.164 40.825 42.059 -0.117 0.000 0.891 116 L HN 0.331 nan 8.230 nan 0.000 0.433 117 A N 0.004 122.975 122.820 0.251 0.000 1.883 117 A HA -0.238 4.213 4.320 0.218 0.000 0.217 117 A C 2.390 180.017 177.584 0.071 0.000 1.186 117 A CA 2.120 54.323 52.037 0.276 0.000 0.624 117 A CB -0.852 18.309 19.000 0.268 0.000 0.822 117 A HN 0.533 nan 8.150 nan 0.000 0.444 118 S N -0.702 114.955 115.700 -0.072 0.000 2.595 118 S HA -0.067 4.534 4.470 0.218 0.000 0.235 118 S C 1.105 175.576 174.600 -0.214 0.000 0.974 118 S CA 0.977 59.077 58.200 -0.166 0.000 0.942 118 S CB -0.108 62.938 63.200 -0.256 0.000 0.766 118 S HN 0.590 nan 8.310 nan 0.000 0.536 119 Q N 0.315 120.010 119.800 -0.175 0.000 2.219 119 Q HA 0.328 4.799 4.340 0.218 0.000 0.209 119 Q C 1.335 177.343 176.000 0.012 0.000 0.854 119 Q CA 0.511 56.248 55.803 -0.109 0.000 0.960 119 Q CB 0.242 28.928 28.738 -0.088 0.000 1.116 119 Q HN 0.686 nan 8.270 nan 0.000 0.500 120 G N 1.382 110.196 108.800 0.024 0.000 2.159 120 G HA2 -0.320 3.771 3.960 0.218 0.000 0.256 120 G HA3 -0.320 3.771 3.960 0.218 0.000 0.256 120 G C -0.012 174.900 174.900 0.020 0.000 0.977 120 G CA 0.003 45.116 45.100 0.022 0.000 0.652 120 G HN 0.389 nan 8.290 nan 0.000 0.531 121 F N 1.638 121.515 119.950 -0.122 0.000 2.635 121 F HA 0.364 5.028 4.527 0.229 0.000 0.379 121 F C 0.705 176.299 175.800 -0.343 0.000 1.094 121 F CA 0.826 58.662 58.000 -0.273 0.000 1.300 121 F CB 0.564 39.286 39.000 -0.463 0.000 1.035 121 F HN 0.153 nan 8.300 nan 0.000 0.581 122 D N 4.981 124.915 120.400 -0.777 0.000 2.441 122 D HA 0.208 4.979 4.640 0.218 0.000 0.231 122 D C 0.268 176.224 176.300 -0.573 0.000 1.073 122 D CA -0.290 53.424 54.000 -0.477 0.000 0.850 122 D CB 0.275 40.837 40.800 -0.398 0.000 1.062 122 D HN 0.380 nan 8.370 nan 0.000 0.524 123 F N 1.921 121.817 119.950 -0.091 0.000 2.407 123 F HA 0.029 4.684 4.527 0.213 0.000 0.299 123 F C 1.937 177.654 175.800 -0.139 0.000 1.097 123 F CA 0.304 58.280 58.000 -0.041 0.000 1.422 123 F CB -0.256 38.882 39.000 0.229 0.000 1.067 123 F HN 0.377 nan 8.300 nan 0.000 0.539 124 N N 0.469 119.198 118.700 0.049 0.000 2.205 124 N HA -0.157 4.714 4.740 0.218 0.000 0.186 124 N C 1.637 177.015 175.510 -0.221 0.000 1.015 124 N CA 1.054 54.082 53.050 -0.036 0.000 0.862 124 N CB -0.163 38.302 38.487 -0.038 0.000 0.986 124 N HN 0.184 nan 8.380 nan 0.000 0.429 125 K N 0.003 120.136 120.400 -0.445 0.000 2.063 125 K HA -0.078 4.373 4.320 0.218 0.000 0.208 125 K C 1.759 178.010 176.600 -0.581 0.000 1.048 125 K CA 0.980 56.825 56.287 -0.737 0.000 0.928 125 K CB -0.245 31.340 32.500 -1.526 0.000 0.713 125 K HN 0.067 nan 8.250 nan 0.000 0.442 126 V N 0.438 120.042 119.914 -0.518 0.000 2.283 126 V HA -0.178 4.073 4.120 0.218 0.000 0.243 126 V C 1.929 177.749 176.094 -0.457 0.000 1.039 126 V CA 1.695 63.730 62.300 -0.442 0.000 1.016 126 V CB -0.391 30.961 31.823 -0.786 0.000 0.650 126 V HN 0.192 nan 8.190 nan 0.000 0.449 127 F N -1.265 118.520 119.950 -0.276 0.000 2.473 127 F HA -0.021 4.627 4.527 0.201 0.000 0.294 127 F C 2.211 177.697 175.800 -0.523 0.000 1.103 127 F CA 0.735 58.384 58.000 -0.586 0.000 1.442 127 F CB -0.182 38.655 39.000 -0.271 0.000 1.097 127 F HN 0.211 nan 8.300 nan 0.000 0.547 128 C N -1.918 117.310 119.300 -0.120 0.000 2.609 128 C HA 0.123 4.714 4.460 0.218 0.000 0.305 128 C C 2.052 177.005 174.990 -0.062 0.000 1.319 128 C CA 0.198 59.171 59.018 -0.075 0.000 1.793 128 C CB -0.402 27.310 27.740 -0.046 0.000 2.260 128 C HN 0.234 nan 8.230 nan 0.000 0.535 129 S N 0.180 115.816 115.700 -0.106 0.000 2.701 129 S HA 0.287 4.888 4.470 0.218 0.000 0.242 129 S C 0.942 175.532 174.600 -0.017 0.000 1.025 129 S CA -0.108 58.050 58.200 -0.070 0.000 1.016 129 S CB 0.253 63.366 63.200 -0.145 0.000 0.977 129 S HN 0.652 nan 8.310 nan 0.000 0.546 130 G N 1.545 110.363 108.800 0.029 0.000 2.491 130 G HA2 0.408 4.499 3.960 0.218 0.000 0.238 130 G HA3 0.408 4.499 3.960 0.218 0.000 0.238 130 G C -0.304 174.717 174.900 0.201 0.000 1.277 130 G CA -0.245 44.960 45.100 0.175 0.000 0.851 130 G HN 0.380 nan 8.290 nan 0.000 0.573 131 I N 3.464 124.108 120.570 0.124 0.000 2.342 131 I HA 0.206 4.507 4.170 0.218 0.000 0.291 131 I C -1.783 174.395 176.117 0.102 0.000 1.010 131 I CA -1.767 59.532 61.300 -0.002 0.000 1.308 131 I CB 1.944 39.800 38.000 -0.241 0.000 1.400 131 I HN 0.294 nan 8.210 nan 0.000 0.488 132 P HA 0.219 nan 4.420 nan 0.000 0.282 132 P C -1.535 175.842 177.300 0.129 0.000 1.286 132 P CA -0.004 63.111 63.100 0.025 0.000 0.777 132 P CB 0.395 32.065 31.700 -0.050 0.000 1.184 133 Y N -3.600 116.694 120.300 -0.009 0.000 2.717 133 Y HA 0.635 5.311 4.550 0.211 0.000 0.345 133 Y C -2.427 173.483 175.900 0.017 0.000 1.187 133 Y CA -1.272 56.847 58.100 0.031 0.000 1.128 133 Y CB 0.173 38.778 38.460 0.243 0.000 1.360 133 Y HN 0.111 nan 8.280 nan 0.000 0.467 134 L N 3.288 124.614 121.223 0.171 0.000 2.393 134 L HA 0.526 4.997 4.340 0.218 0.000 0.260 134 L C -0.388 176.582 176.870 0.167 0.000 1.002 134 L CA -1.162 53.732 54.840 0.090 0.000 0.818 134 L CB 2.348 44.398 42.059 -0.014 0.000 1.369 134 L HN 0.954 nan 8.230 nan 0.000 0.412 135 N N 0.390 119.164 118.700 0.124 0.000 2.366 135 N HA 0.067 4.938 4.740 0.218 0.000 0.277 135 N C 0.359 175.895 175.510 0.044 0.000 1.275 135 N CA -0.576 52.525 53.050 0.085 0.000 0.964 135 N CB 1.004 39.535 38.487 0.074 0.000 1.167 135 N HN 0.591 nan 8.380 nan 0.000 0.568 136 Q N 0.042 119.862 119.800 0.034 0.000 2.029 136 Q HA -0.201 4.270 4.340 0.218 0.000 0.209 136 Q C 1.649 177.669 176.000 0.032 0.000 0.999 136 Q CA 1.942 57.766 55.803 0.035 0.000 0.857 136 Q CB -0.273 28.514 28.738 0.081 0.000 0.926 136 Q HN 0.555 nan 8.270 nan 0.000 0.415 137 E N 0.412 120.635 120.200 0.038 0.000 2.000 137 E HA -0.213 4.268 4.350 0.218 0.000 0.199 137 E C 1.956 178.570 176.600 0.024 0.000 1.011 137 E CA 1.520 57.938 56.400 0.030 0.000 0.836 137 E CB -0.477 29.240 29.700 0.029 0.000 0.778 137 E HN 0.465 nan 8.360 nan 0.000 0.462 138 E N 0.560 120.774 120.200 0.022 0.000 2.136 138 E HA -0.273 4.208 4.350 0.218 0.000 0.208 138 E C 2.140 178.752 176.600 0.020 0.000 1.035 138 E CA 1.604 58.015 56.400 0.018 0.000 0.838 138 E CB -0.136 29.569 29.700 0.008 0.000 0.748 138 E HN 0.327 nan 8.360 nan 0.000 0.459 139 E N 0.779 120.990 120.200 0.019 0.000 2.006 139 E HA -0.232 4.249 4.350 0.218 0.000 0.192 139 E C 2.277 178.887 176.600 0.017 0.000 0.993 139 E CA 0.858 57.267 56.400 0.016 0.000 0.808 139 E CB -0.070 29.643 29.700 0.023 0.000 0.764 139 E HN 0.068 nan 8.360 nan 0.000 0.449 140 R N 0.487 120.996 120.500 0.015 0.000 2.133 140 R HA -0.268 4.203 4.340 0.218 0.000 0.247 140 R C 2.517 178.828 176.300 0.018 0.000 1.151 140 R CA 2.417 58.525 56.100 0.013 0.000 0.971 140 R CB -0.220 30.087 30.300 0.012 0.000 0.866 140 R HN 0.348 nan 8.270 nan 0.000 0.447 141 Q N -0.571 119.242 119.800 0.022 0.000 2.165 141 Q HA -0.056 4.415 4.340 0.218 0.000 0.197 141 Q C 1.653 177.673 176.000 0.032 0.000 0.952 141 Q CA 0.481 56.299 55.803 0.024 0.000 0.848 141 Q CB -0.070 28.682 28.738 0.023 0.000 0.931 141 Q HN 0.253 nan 8.270 nan 0.000 0.470 142 L N 1.654 122.902 121.223 0.042 0.000 2.642 142 L HA 0.007 4.478 4.340 0.218 0.000 0.236 142 L C 0.421 177.326 176.870 0.059 0.000 1.169 142 L CA 1.144 56.022 54.840 0.063 0.000 0.851 142 L CB -0.415 41.703 42.059 0.098 0.000 0.968 142 L HN 0.148 nan 8.230 nan 0.000 0.453 143 R N 1.090 121.616 120.500 0.042 0.000 2.248 143 R HA 0.265 4.736 4.340 0.218 0.000 0.328 143 R C 0.120 176.437 176.300 0.029 0.000 1.067 143 R CA -0.390 55.731 56.100 0.035 0.000 0.924 143 R CB 0.425 30.741 30.300 0.026 0.000 1.013 143 R HN 0.125 nan 8.270 nan 0.000 0.454 252 K N 0.688 121.109 120.400 0.035 0.000 2.147 252 K HA -0.065 4.386 4.320 0.218 0.000 0.205 252 K C 1.958 178.595 176.600 0.061 0.000 1.049 252 K CA 1.864 58.178 56.287 0.045 0.000 0.936 252 K CB -0.265 32.260 32.500 0.042 0.000 0.722 252 K HN 0.510 nan 8.250 nan 0.000 0.446 253 E N 0.974 121.210 120.200 0.060 0.000 2.072 253 E HA -0.177 4.304 4.350 0.218 0.000 0.190 253 E C 1.733 178.378 176.600 0.074 0.000 0.982 253 E CA 1.212 57.660 56.400 0.080 0.000 0.803 253 E CB -0.214 29.527 29.700 0.070 0.000 0.755 253 E HN 0.210 nan 8.360 nan 0.000 0.453 254 Q N 0.382 120.213 119.800 0.053 0.000 2.458 254 Q HA -0.172 4.299 4.340 0.218 0.000 0.215 254 Q C 1.236 177.262 176.000 0.042 0.000 0.989 254 Q CA 1.598 57.427 55.803 0.042 0.000 0.895 254 Q CB -0.001 28.757 28.738 0.032 0.000 0.934 254 Q HN 0.223 nan 8.270 nan 0.000 0.475 255 E N -0.924 119.307 120.200 0.052 0.000 2.539 255 E HA 0.053 4.534 4.350 0.218 0.000 0.215 255 E C 0.627 177.264 176.600 0.062 0.000 0.965 255 E CA 0.145 56.575 56.400 0.050 0.000 1.019 255 E CB 0.493 30.221 29.700 0.048 0.000 1.059 255 E HN 0.558 nan 8.360 nan 0.000 0.496 256 E N 0.365 120.617 120.200 0.088 0.000 2.460 256 E HA -0.001 4.480 4.350 0.218 0.000 0.200 256 E C 1.843 178.459 176.600 0.027 0.000 1.011 256 E CA -0.098 56.376 56.400 0.123 0.000 0.912 256 E CB 0.404 30.274 29.700 0.283 0.000 0.953 256 E HN 0.013 nan 8.360 nan 0.000 0.494 257 L N 1.401 122.644 121.223 0.033 0.000 2.056 257 L HA -0.079 4.392 4.340 0.218 0.000 0.207 257 L C 1.410 178.248 176.870 -0.054 0.000 1.078 257 L CA 1.672 56.502 54.840 -0.016 0.000 0.749 257 L CB -0.167 41.906 42.059 0.022 0.000 0.901 257 L HN -0.013 nan 8.230 nan 0.000 0.433 258 N N -0.188 118.506 118.700 -0.010 0.000 2.521 258 N HA -0.084 4.787 4.740 0.218 0.000 0.188 258 N C 0.527 176.044 175.510 0.012 0.000 1.146 258 N CA 0.873 53.929 53.050 0.011 0.000 0.893 258 N CB 0.022 38.532 38.487 0.039 0.000 0.975 258 N HN 0.528 nan 8.380 nan 0.000 0.451 259 D N -0.118 120.255 120.400 -0.045 0.000 2.338 259 D HA 0.157 4.928 4.640 0.218 0.000 0.208 259 D C 1.778 177.967 176.300 -0.185 0.000 0.997 259 D CA 0.244 54.214 54.000 -0.050 0.000 0.880 259 D CB 0.194 40.981 40.800 -0.020 0.000 0.980 259 D HN 0.116 nan 8.370 nan 0.000 0.509 260 A N 0.532 123.129 122.820 -0.371 0.000 1.935 260 A HA -0.026 4.425 4.320 0.218 0.000 0.214 260 A C 2.245 179.674 177.584 -0.258 0.000 1.178 260 A CA 1.231 52.937 52.037 -0.553 0.000 0.640 260 A CB -0.706 17.718 19.000 -0.960 0.000 0.825 260 A HN 0.187 nan 8.150 nan 0.000 0.447 261 V N -2.007 117.817 119.914 -0.150 0.000 2.515 261 V HA 0.169 4.420 4.120 0.218 0.000 0.250 261 V C 2.108 178.177 176.094 -0.042 0.000 1.058 261 V CA 1.180 63.444 62.300 -0.060 0.000 1.064 261 V CB -2.070 29.741 31.823 -0.021 0.000 0.675 261 V HN 1.111 nan 8.190 nan 0.000 0.461 262 G N 0.678 109.456 108.800 -0.037 0.000 2.684 262 G HA2 -0.515 3.576 3.960 0.218 0.000 0.358 262 G HA3 -0.515 3.576 3.960 0.218 0.000 0.358 262 G C 0.853 175.686 174.900 -0.113 0.000 1.164 262 G CA 1.529 46.601 45.100 -0.046 0.000 0.935 262 G HN 0.692 nan 8.290 nan 0.000 0.574 263 F N 2.391 122.104 119.950 -0.395 0.000 2.202 263 F HA -0.010 4.649 4.527 0.220 0.000 0.301 263 F C 3.033 178.489 175.800 -0.574 0.000 1.082 263 F CA 2.163 59.858 58.000 -0.508 0.000 1.313 263 F CB -0.479 38.242 39.000 -0.465 0.000 1.024 263 F HN 0.212 nan 8.300 nan 0.000 0.495 264 S N 0.116 115.476 115.700 -0.566 0.000 2.465 264 S HA -0.190 4.411 4.470 0.218 0.000 0.241 264 S C 1.951 175.865 174.600 -1.143 0.000 1.000 264 S CA 0.908 58.557 58.200 -0.918 0.000 0.964 264 S CB -0.353 62.526 63.200 -0.536 0.000 0.763 264 S HN 0.436 nan 8.310 nan 0.000 0.512 265 R N 0.467 120.594 120.500 -0.623 0.000 2.096 265 R HA -0.052 4.419 4.340 0.218 0.000 0.235 265 R C 2.130 178.237 176.300 -0.320 0.000 1.127 265 R CA 1.334 57.253 56.100 -0.302 0.000 0.968 265 R CB -0.594 29.712 30.300 0.011 0.000 0.861 265 R HN 0.317 nan 8.270 nan 0.000 0.440 266 V N 1.335 120.878 119.914 -0.618 0.000 2.295 266 V HA -0.228 4.023 4.120 0.218 0.000 0.246 266 V C 2.275 177.947 176.094 -0.704 0.000 1.049 266 V CA 1.432 63.292 62.300 -0.734 0.000 1.024 266 V CB -0.453 30.604 31.823 -1.277 0.000 0.648 266 V HN 0.194 nan 8.190 nan 0.000 0.447 267 I N 0.028 120.032 120.570 -0.943 0.000 2.286 267 I HA -0.187 4.115 4.170 0.218 0.000 0.248 267 I C 2.535 178.599 176.117 -0.088 0.000 1.115 267 I CA 1.593 62.587 61.300 -0.510 0.000 1.392 267 I CB -1.722 35.941 38.000 -0.563 0.000 1.065 267 I HN 0.364 nan 8.210 nan 0.000 0.418 268 H N 1.224 120.180 119.070 -0.190 0.000 2.352 268 H HA -0.061 4.626 4.556 0.219 0.000 0.299 268 H C 2.314 177.603 175.328 -0.065 0.000 1.097 268 H CA 1.510 57.509 56.048 -0.082 0.000 1.311 268 H CB -0.701 28.989 29.762 -0.120 0.000 1.377 268 H HN 0.318 nan 8.280 nan 0.000 0.504 269 A N 0.911 123.744 122.820 0.022 0.000 1.865 269 A HA -0.135 4.317 4.320 0.218 0.000 0.217 269 A C 2.706 180.311 177.584 0.035 0.000 1.191 269 A CA 1.683 53.715 52.037 -0.009 0.000 0.623 269 A CB -0.880 18.132 19.000 0.021 0.000 0.826 269 A HN 0.313 nan 8.150 nan 0.000 0.444 270 I N -0.125 120.457 120.570 0.020 0.000 2.142 270 I HA -0.288 4.013 4.170 0.218 0.000 0.240 270 I C 2.995 179.294 176.117 0.303 0.000 1.078 270 I CA 1.155 62.566 61.300 0.186 0.000 1.343 270 I CB -0.492 37.629 38.000 0.201 0.000 1.046 270 I HN 0.342 nan 8.210 nan 0.000 0.405 271 A N 1.086 124.028 122.820 0.202 0.000 1.927 271 A HA -0.255 4.196 4.320 0.218 0.000 0.220 271 A C 2.060 179.671 177.584 0.045 0.000 1.185 271 A CA 2.343 54.391 52.037 0.017 0.000 0.639 271 A CB -0.720 18.215 19.000 -0.108 0.000 0.820 271 A HN 0.491 nan 8.150 nan 0.000 0.451 272 N N -0.174 118.564 118.700 0.063 0.000 2.333 272 N HA -0.090 4.781 4.740 0.218 0.000 0.178 272 N C 1.963 177.514 175.510 0.068 0.000 1.018 272 N CA 1.447 54.519 53.050 0.037 0.000 0.882 272 N CB -0.450 38.039 38.487 0.003 0.000 0.984 272 N HN 0.646 nan 8.380 nan 0.000 0.434 273 S N 0.274 116.050 115.700 0.127 0.000 2.440 273 S HA -0.069 4.532 4.470 0.218 0.000 0.238 273 S C 1.705 176.384 174.600 0.133 0.000 1.010 273 S CA 1.316 59.612 58.200 0.160 0.000 0.972 273 S CB -0.685 62.699 63.200 0.306 0.000 0.774 273 S HN 0.452 nan 8.310 nan 0.000 0.501 274 G N 1.090 109.968 108.800 0.130 0.000 2.205 274 G HA2 -0.336 3.755 3.960 0.218 0.000 0.269 274 G HA3 -0.336 3.755 3.960 0.218 0.000 0.269 274 G C 0.089 175.036 174.900 0.078 0.000 0.977 274 G CA 0.857 46.014 45.100 0.095 0.000 0.652 274 G HN 0.681 nan 8.290 nan 0.000 0.539 275 K N -0.625 119.818 120.400 0.072 0.000 2.138 275 K HA 0.571 5.022 4.320 0.218 0.000 0.251 275 K C 0.462 177.001 176.600 -0.101 0.000 1.015 275 K CA -0.905 55.345 56.287 -0.060 0.000 0.917 275 K CB 1.043 33.399 32.500 -0.240 0.000 1.021 275 K HN 0.174 nan 8.250 nan 0.000 0.485 276 L N 1.588 122.711 121.223 -0.167 0.000 2.410 276 L HA 0.098 4.569 4.340 0.218 0.000 0.273 276 L C -1.011 175.747 176.870 -0.185 0.000 1.152 276 L CA 0.080 54.786 54.840 -0.223 0.000 0.855 276 L CB 0.821 42.686 42.059 -0.323 0.000 1.129 276 L HN 0.239 nan 8.230 nan 0.000 0.463 277 V N 6.163 125.994 119.914 -0.139 0.000 2.384 277 V HA 0.435 4.686 4.120 0.218 0.000 0.287 277 V C -0.263 175.715 176.094 -0.193 0.000 1.020 277 V CA -0.667 61.604 62.300 -0.049 0.000 0.850 277 V CB 1.552 33.334 31.823 -0.070 0.000 0.987 277 V HN 0.555 nan 8.190 nan 0.000 0.436 278 V N 4.161 123.972 119.914 -0.173 0.000 2.459 278 V HA 0.860 5.111 4.120 0.218 0.000 0.295 278 V C 0.678 176.685 176.094 -0.144 0.000 1.029 278 V CA -0.080 62.052 62.300 -0.280 0.000 0.874 278 V CB 1.617 33.152 31.823 -0.480 0.000 0.985 278 V HN 0.965 nan 8.190 nan 0.000 0.438 279 G N 1.784 110.502 108.800 -0.136 0.000 2.600 279 G HA2 0.579 4.670 3.960 0.218 0.000 0.303 279 G HA3 0.579 4.670 3.960 0.218 0.000 0.303 279 G C -1.667 173.208 174.900 -0.043 0.000 1.253 279 G CA -0.655 44.403 45.100 -0.071 0.000 0.974 279 G HN 0.766 nan 8.290 nan 0.000 0.483 280 H N 0.255 119.262 119.070 -0.104 0.000 2.638 280 H HA 0.383 5.070 4.556 0.217 0.000 0.317 280 H C 0.523 175.808 175.328 -0.071 0.000 1.006 280 H CA -0.114 55.862 56.048 -0.120 0.000 1.222 280 H CB 0.584 30.266 29.762 -0.133 0.000 1.419 280 H HN 0.550 nan 8.280 nan 0.000 0.489 281 N N 4.373 122.807 118.700 -0.443 0.000 2.708 281 N HA -0.205 4.666 4.740 0.218 0.000 0.255 281 N C -0.008 175.507 175.510 0.008 0.000 1.046 281 N CA 1.282 54.223 53.050 -0.182 0.000 0.715 281 N CB -0.935 37.420 38.487 -0.219 0.000 0.895 281 N HN 0.895 nan 8.380 nan 0.000 0.545 282 M N -2.085 117.531 119.600 0.026 0.000 2.453 282 M HA 0.191 4.802 4.480 0.218 0.000 0.239 282 M C 1.571 177.914 176.300 0.072 0.000 1.151 282 M CA -0.267 55.060 55.300 0.046 0.000 0.989 282 M CB 0.174 32.780 32.600 0.010 0.000 1.548 282 M HN 0.166 nan 8.290 nan 0.000 0.479 283 L N 1.073 122.343 121.223 0.078 0.000 2.043 283 L HA -0.192 4.279 4.340 0.218 0.000 0.212 283 L C 2.176 179.049 176.870 0.005 0.000 1.075 283 L CA 1.871 56.753 54.840 0.070 0.000 0.752 283 L CB -0.256 41.831 42.059 0.046 0.000 0.891 283 L HN 0.534 nan 8.230 nan 0.000 0.432 284 L N -0.637 120.544 121.223 -0.070 0.000 2.005 284 L HA -0.258 4.213 4.340 0.218 0.000 0.207 284 L C 2.387 179.110 176.870 -0.245 0.000 1.072 284 L CA 1.471 56.132 54.840 -0.298 0.000 0.744 284 L CB -0.645 41.177 42.059 -0.396 0.000 0.895 284 L HN 0.335 nan 8.230 nan 0.000 0.433 285 D N -0.264 120.187 120.400 0.085 0.000 2.127 285 D HA -0.220 4.551 4.640 0.218 0.000 0.190 285 D C 2.189 178.621 176.300 0.220 0.000 1.000 285 D CA 1.800 55.966 54.000 0.278 0.000 0.839 285 D CB -0.396 40.522 40.800 0.197 0.000 0.955 285 D HN 0.152 nan 8.370 nan 0.000 0.446 286 V N 1.572 121.593 119.914 0.177 0.000 2.231 286 V HA -0.322 3.929 4.120 0.218 0.000 0.248 286 V C 2.698 179.008 176.094 0.361 0.000 1.054 286 V CA 1.957 64.425 62.300 0.280 0.000 1.015 286 V CB -0.556 31.441 31.823 0.290 0.000 0.638 286 V HN 0.193 nan 8.190 nan 0.000 0.444 287 M N -1.127 118.631 119.600 0.263 0.000 2.073 287 M HA -0.225 4.386 4.480 0.218 0.000 0.258 287 M C 2.295 178.775 176.300 0.300 0.000 1.070 287 M CA 2.102 57.565 55.300 0.273 0.000 1.103 287 M CB -0.832 31.750 32.600 -0.030 0.000 1.321 287 M HN 0.404 nan 8.290 nan 0.000 0.405 288 H N -0.160 118.969 119.070 0.098 0.000 2.289 288 H HA -0.116 4.575 4.556 0.225 0.000 0.296 288 H C 2.307 177.758 175.328 0.204 0.000 1.091 288 H CA 2.020 58.120 56.048 0.087 0.000 1.274 288 H CB -1.228 28.498 29.762 -0.060 0.000 1.364 288 H HN 0.350 nan 8.280 nan 0.000 0.490 289 T N 1.589 116.435 114.554 0.485 0.000 2.635 289 T HA -0.157 4.324 4.350 0.218 0.000 0.267 289 T C 2.246 177.301 174.700 0.591 0.000 1.040 289 T CA 2.028 64.504 62.100 0.626 0.000 1.156 289 T CB -0.471 68.847 68.868 0.749 0.000 0.863 289 T HN 0.538 nan 8.240 nan 0.000 0.430 290 I N -1.016 119.869 120.570 0.525 0.000 2.500 290 I HA -0.021 4.280 4.170 0.218 0.000 0.252 290 I C 2.387 178.747 176.117 0.405 0.000 1.142 290 I CA 1.421 63.012 61.300 0.484 0.000 1.451 290 I CB -0.695 37.469 38.000 0.273 0.000 1.093 290 I HN 0.270 nan 8.210 nan 0.000 0.430 291 H N 1.070 120.290 119.070 0.249 0.000 2.352 291 H HA -0.176 4.507 4.556 0.213 0.000 0.299 291 H C 2.051 177.405 175.328 0.042 0.000 1.097 291 H CA 2.332 58.471 56.048 0.153 0.000 1.311 291 H CB 0.179 30.022 29.762 0.135 0.000 1.377 291 H HN 0.540 nan 8.280 nan 0.000 0.504 292 Q N -0.846 118.877 119.800 -0.129 0.000 2.137 292 Q HA -0.054 4.417 4.340 0.218 0.000 0.198 292 Q C 1.328 177.053 176.000 -0.457 0.000 0.960 292 Q CA 1.182 56.696 55.803 -0.481 0.000 0.847 292 Q CB 0.307 28.438 28.738 -1.011 0.000 0.915 292 Q HN 0.448 nan 8.270 nan 0.000 0.448 293 F N -3.094 116.916 119.950 0.099 0.000 2.706 293 F HA 0.155 4.819 4.527 0.228 0.000 0.308 293 F C 0.715 176.404 175.800 -0.187 0.000 1.095 293 F CA -0.278 57.694 58.000 -0.046 0.000 1.244 293 F CB 0.641 39.559 39.000 -0.137 0.000 1.063 293 F HN 0.002 nan 8.300 nan 0.000 0.582 294 Y N -0.497 119.930 120.300 0.211 0.000 2.740 294 Y HA 0.316 4.996 4.550 0.216 0.000 0.257 294 Y C 0.794 176.751 175.900 0.094 0.000 1.064 294 Y CA -0.300 57.893 58.100 0.155 0.000 1.351 294 Y CB 0.770 39.305 38.460 0.125 0.000 1.439 294 Y HN 0.041 nan 8.280 nan 0.000 0.488 295 C N -2.095 117.346 119.300 0.236 0.000 3.176 295 C HA 0.384 4.975 4.460 0.218 0.000 0.343 295 C C -2.961 172.098 174.990 0.115 0.000 1.332 295 C CA -1.896 57.198 59.018 0.126 0.000 1.200 295 C CB 0.879 28.703 27.740 0.140 0.000 1.440 295 C HN 0.088 nan 8.230 nan 0.000 0.458 296 P HA 0.151 nan 4.420 nan 0.000 0.263 296 P C -0.401 177.077 177.300 0.297 0.000 1.175 296 P CA 0.489 63.691 63.100 0.169 0.000 0.761 296 P CB 0.241 32.013 31.700 0.120 0.000 0.794 297 L N 6.375 127.864 121.223 0.442 0.000 2.490 297 L HA 0.144 4.615 4.340 0.218 0.000 0.274 297 L C -1.303 175.746 176.870 0.299 0.000 1.201 297 L CA -0.627 54.438 54.840 0.375 0.000 0.869 297 L CB -1.004 41.218 42.059 0.272 0.000 1.123 297 L HN 0.374 nan 8.230 nan 0.000 0.484 298 P HA 0.127 nan 4.420 nan 0.000 0.276 298 P C -0.031 177.438 177.300 0.281 0.000 1.252 298 P CA -0.448 62.808 63.100 0.261 0.000 0.802 298 P CB 0.767 32.603 31.700 0.227 0.000 1.035 299 A N 0.986 123.916 122.820 0.182 0.000 1.978 299 A HA -0.120 4.331 4.320 0.218 0.000 0.220 299 A C 0.713 178.422 177.584 0.208 0.000 1.170 299 A CA 1.570 53.702 52.037 0.158 0.000 0.636 299 A CB -0.701 18.354 19.000 0.092 0.000 0.810 299 A HN 0.546 nan 8.150 nan 0.000 0.448 300 D N -2.315 118.184 120.400 0.166 0.000 2.340 300 D HA 0.398 5.169 4.640 0.218 0.000 0.240 300 D C 0.831 177.038 176.300 -0.156 0.000 1.001 300 D CA -0.669 53.369 54.000 0.064 0.000 0.888 300 D CB 1.579 42.392 40.800 0.022 0.000 1.310 300 D HN -0.035 nan 8.370 nan 0.000 0.474 301 L N 2.307 123.311 121.223 -0.365 0.000 1.989 301 L HA -0.136 4.335 4.340 0.218 0.000 0.211 301 L C 1.444 178.167 176.870 -0.245 0.000 1.071 301 L CA 1.889 56.335 54.840 -0.656 0.000 0.749 301 L CB -0.606 41.215 42.059 -0.397 0.000 0.890 301 L HN 0.379 nan 8.230 nan 0.000 0.431 302 N N -0.473 118.159 118.700 -0.113 0.000 2.069 302 N HA -0.218 4.653 4.740 0.218 0.000 0.191 302 N C 1.712 177.209 175.510 -0.021 0.000 1.031 302 N CA 1.525 54.549 53.050 -0.042 0.000 0.852 302 N CB -0.270 38.203 38.487 -0.024 0.000 1.018 302 N HN 0.483 nan 8.380 nan 0.000 0.423 303 E N 0.514 120.708 120.200 -0.010 0.000 2.209 303 E HA -0.167 4.314 4.350 0.218 0.000 0.196 303 E C 1.645 178.268 176.600 0.038 0.000 0.993 303 E CA 0.606 57.017 56.400 0.019 0.000 0.819 303 E CB -0.194 29.535 29.700 0.048 0.000 0.745 303 E HN 0.352 nan 8.360 nan 0.000 0.477 304 F N 1.438 121.316 119.950 -0.120 0.000 2.234 304 F HA -0.068 4.590 4.527 0.219 0.000 0.296 304 F C 2.111 177.881 175.800 -0.051 0.000 1.089 304 F CA 1.082 59.035 58.000 -0.079 0.000 1.343 304 F CB 0.143 39.008 39.000 -0.224 0.000 1.040 304 F HN -0.159 nan 8.300 nan 0.000 0.498 305 K N 0.097 120.495 120.400 -0.004 0.000 2.057 305 K HA -0.160 4.291 4.320 0.218 0.000 0.207 305 K C 1.994 178.516 176.600 -0.129 0.000 1.049 305 K CA 1.418 57.680 56.287 -0.042 0.000 0.931 305 K CB -0.222 32.300 32.500 0.036 0.000 0.714 305 K HN 0.189 nan 8.250 nan 0.000 0.440 306 E N 0.930 121.069 120.200 -0.102 0.000 2.021 306 E HA -0.243 4.238 4.350 0.218 0.000 0.200 306 E C 1.941 178.438 176.600 -0.172 0.000 1.015 306 E CA 1.361 57.700 56.400 -0.102 0.000 0.824 306 E CB -0.330 29.331 29.700 -0.065 0.000 0.762 306 E HN 0.285 nan 8.360 nan 0.000 0.454 307 M N 0.203 119.670 119.600 -0.223 0.000 2.108 307 M HA -0.252 4.359 4.480 0.218 0.000 0.257 307 M C 2.114 178.179 176.300 -0.393 0.000 1.071 307 M CA 2.016 57.147 55.300 -0.282 0.000 1.093 307 M CB -0.096 32.350 32.600 -0.258 0.000 1.345 307 M HN 0.136 nan 8.290 nan 0.000 0.403 308 A N 0.756 123.263 122.820 -0.521 0.000 1.858 308 A HA -0.162 4.289 4.320 0.218 0.000 0.216 308 A C 1.839 179.313 177.584 -0.184 0.000 1.190 308 A CA 1.744 53.536 52.037 -0.409 0.000 0.617 308 A CB -1.093 17.641 19.000 -0.443 0.000 0.827 308 A HN 0.780 nan 8.150 nan 0.000 0.443 309 I N -2.539 117.945 120.570 -0.144 0.000 3.680 309 I HA 0.008 4.309 4.170 0.218 0.000 0.306 309 I C 1.127 177.174 176.117 -0.118 0.000 1.260 309 I CA 0.452 61.709 61.300 -0.071 0.000 1.201 309 I CB -0.749 37.238 38.000 -0.022 0.000 1.009 309 I HN 0.272 nan 8.210 nan 0.000 0.467 310 C N -0.411 118.765 119.300 -0.207 0.000 2.558 310 C HA 0.163 4.754 4.460 0.218 0.000 0.288 310 C C 2.664 177.434 174.990 -0.366 0.000 1.338 310 C CA -0.115 58.767 59.018 -0.226 0.000 1.760 310 C CB -0.299 27.312 27.740 -0.215 0.000 2.159 310 C HN 0.472 nan 8.230 nan 0.000 0.518 311 V N -0.227 119.330 119.914 -0.596 0.000 2.346 311 V HA 0.014 4.265 4.120 0.218 0.000 0.244 311 V C 0.289 175.704 176.094 -1.132 0.000 1.037 311 V CA 1.476 63.128 62.300 -1.080 0.000 1.029 311 V CB -0.450 30.520 31.823 -1.422 0.000 0.663 311 V HN 0.519 nan 8.190 nan 0.000 0.454 312 F N 0.138 120.038 119.950 -0.082 0.000 2.771 312 F HA 0.432 5.089 4.527 0.216 0.000 0.365 312 F C -1.752 174.025 175.800 -0.038 0.000 1.169 312 F CA -1.881 56.105 58.000 -0.023 0.000 1.093 312 F CB 1.273 40.278 39.000 0.009 0.000 1.363 312 F HN -0.066 nan 8.300 nan 0.000 0.496 313 P HA -0.154 nan 4.420 nan 0.000 0.217 313 P C -0.079 177.252 177.300 0.051 0.000 1.148 313 P CA 1.269 64.404 63.100 0.058 0.000 0.828 313 P CB 0.362 32.091 31.700 0.048 0.000 0.783 314 R N -0.297 120.214 120.500 0.018 0.000 2.468 314 R HA 0.449 4.920 4.340 0.218 0.000 0.302 314 R C -1.146 175.007 176.300 -0.245 0.000 1.041 314 R CA -0.831 55.168 56.100 -0.168 0.000 0.899 314 R CB 1.390 31.546 30.300 -0.240 0.000 1.167 314 R HN -0.017 nan 8.270 nan 0.000 0.483 315 L N 3.788 124.857 121.223 -0.256 0.000 2.346 315 L HA 0.601 5.072 4.340 0.218 0.000 0.276 315 L C -0.769 175.920 176.870 -0.302 0.000 1.006 315 L CA -0.850 53.860 54.840 -0.217 0.000 0.817 315 L CB 1.812 43.834 42.059 -0.061 0.000 1.272 315 L HN 0.550 nan 8.230 nan 0.000 0.421 316 L N 3.176 124.212 121.223 -0.311 0.000 2.476 316 L HA 0.483 4.954 4.340 0.218 0.000 0.269 316 L C -1.147 175.597 176.870 -0.209 0.000 0.965 316 L CA -0.358 54.338 54.840 -0.241 0.000 0.845 316 L CB 1.843 43.700 42.059 -0.338 0.000 1.259 316 L HN 0.529 nan 8.230 nan 0.000 0.403 317 D N 2.924 123.259 120.400 -0.107 0.000 2.347 317 D HA 0.139 4.910 4.640 0.218 0.000 0.235 317 D C 1.068 177.259 176.300 -0.182 0.000 1.149 317 D CA 0.118 54.052 54.000 -0.110 0.000 0.850 317 D CB 1.861 42.658 40.800 -0.004 0.000 1.061 317 D HN 0.768 nan 8.370 nan 0.000 0.487 318 T N 2.154 116.591 114.554 -0.196 0.000 2.699 318 T HA -0.231 4.250 4.350 0.218 0.000 0.268 318 T C 1.740 176.283 174.700 -0.262 0.000 1.036 318 T CA 0.939 62.920 62.100 -0.199 0.000 1.147 318 T CB -0.006 68.817 68.868 -0.075 0.000 0.862 318 T HN 0.404 nan 8.240 nan 0.000 0.446 319 K N 0.488 120.632 120.400 -0.427 0.000 2.152 319 K HA -0.050 4.401 4.320 0.218 0.000 0.206 319 K C 2.257 178.464 176.600 -0.656 0.000 1.048 319 K CA 1.133 56.990 56.287 -0.718 0.000 0.933 319 K CB -0.299 31.373 32.500 -1.380 0.000 0.721 319 K HN 0.365 nan 8.250 nan 0.000 0.447 320 L N 0.741 121.769 121.223 -0.325 0.000 2.072 320 L HA -0.079 4.392 4.340 0.218 0.000 0.205 320 L C 2.250 179.156 176.870 0.060 0.000 1.079 320 L CA 1.398 56.325 54.840 0.145 0.000 0.752 320 L CB -0.346 41.942 42.059 0.382 0.000 0.906 320 L HN 0.181 nan 8.230 nan 0.000 0.436 321 M N -0.288 119.174 119.600 -0.231 0.000 2.065 321 M HA -0.212 4.399 4.480 0.218 0.000 0.259 321 M C 2.177 178.368 176.300 -0.181 0.000 1.071 321 M CA 2.293 57.277 55.300 -0.526 0.000 1.109 321 M CB -0.297 31.792 32.600 -0.851 0.000 1.313 321 M HN 0.390 nan 8.290 nan 0.000 0.408 322 A N -1.201 121.435 122.820 -0.306 0.000 2.186 322 A HA -0.102 4.349 4.320 0.218 0.000 0.219 322 A C 1.795 179.407 177.584 0.045 0.000 1.159 322 A CA 1.864 53.779 52.037 -0.204 0.000 0.680 322 A CB -0.602 18.244 19.000 -0.257 0.000 0.787 322 A HN 0.548 nan 8.150 nan 0.000 0.467 323 S N -0.248 115.510 115.700 0.097 0.000 2.583 323 S HA 0.231 4.832 4.470 0.218 0.000 0.239 323 S C 0.288 175.047 174.600 0.266 0.000 0.966 323 S CA 0.330 58.642 58.200 0.186 0.000 0.973 323 S CB -0.114 63.237 63.200 0.251 0.000 0.794 323 S HN 0.799 nan 8.310 nan 0.000 0.463 324 T N -1.264 113.493 114.554 0.337 0.000 2.864 324 T HA 0.459 4.940 4.350 0.218 0.000 0.299 324 T C -1.077 173.763 174.700 0.234 0.000 1.166 324 T CA -1.065 61.228 62.100 0.322 0.000 1.007 324 T CB 1.024 70.153 68.868 0.435 0.000 1.219 324 T HN -0.180 nan 8.240 nan 0.000 0.506 325 Q N 1.580 121.446 119.800 0.110 0.000 2.315 325 Q HA 0.184 4.655 4.340 0.218 0.000 0.289 325 Q C -1.758 174.129 176.000 -0.188 0.000 1.044 325 Q CA -1.599 54.191 55.803 -0.022 0.000 0.920 325 Q CB 0.389 29.121 28.738 -0.011 0.000 1.214 325 Q HN 0.526 nan 8.270 nan 0.000 0.392 326 P HA 0.043 nan 4.420 nan 0.000 0.255 326 P C 0.446 177.607 177.300 -0.231 0.000 1.248 326 P CA 0.519 63.447 63.100 -0.286 0.000 0.807 326 P CB 0.110 31.711 31.700 -0.165 0.000 1.150 327 F N 0.067 120.080 119.950 0.105 0.000 2.365 327 F HA -0.014 4.644 4.527 0.219 0.000 0.300 327 F C 2.298 178.129 175.800 0.052 0.000 1.090 327 F CA 0.462 58.493 58.000 0.052 0.000 1.408 327 F CB -0.632 38.375 39.000 0.012 0.000 1.060 327 F HN -0.198 nan 8.300 nan 0.000 0.534 328 K N 0.856 121.369 120.400 0.189 0.000 2.103 328 K HA -0.178 4.274 4.320 0.218 0.000 0.207 328 K C 1.110 177.770 176.600 0.100 0.000 1.048 328 K CA 1.565 57.936 56.287 0.141 0.000 0.930 328 K CB -0.451 32.121 32.500 0.119 0.000 0.716 328 K HN 0.240 nan 8.250 nan 0.000 0.444 329 D N -0.460 119.987 120.400 0.078 0.000 2.271 329 D HA 0.041 4.812 4.640 0.218 0.000 0.206 329 D C 1.713 178.052 176.300 0.065 0.000 0.967 329 D CA 0.528 54.563 54.000 0.058 0.000 0.867 329 D CB 0.176 40.998 40.800 0.037 0.000 0.960 329 D HN 0.245 nan 8.370 nan 0.000 0.509 330 I N -0.034 120.590 120.570 0.090 0.000 3.427 330 I HA 0.109 4.410 4.170 0.218 0.000 0.288 330 I C 0.452 176.648 176.117 0.131 0.000 1.249 330 I CA 0.354 61.716 61.300 0.103 0.000 1.421 330 I CB 0.357 38.421 38.000 0.106 0.000 1.086 330 I HN -0.206 nan 8.210 nan 0.000 0.448 331 I N 0.284 120.928 120.570 0.123 0.000 2.465 331 I HA 0.224 4.525 4.170 0.218 0.000 0.291 331 I C 0.270 176.425 176.117 0.063 0.000 1.014 331 I CA -0.196 61.153 61.300 0.081 0.000 1.093 331 I CB 1.817 39.844 38.000 0.044 0.000 1.267 331 I HN -0.079 nan 8.210 nan 0.000 0.431 332 N N 2.934 121.662 118.700 0.047 0.000 2.273 332 N HA 0.114 4.985 4.740 0.218 0.000 0.192 332 N C 0.039 175.574 175.510 0.040 0.000 1.132 332 N CA 0.064 53.142 53.050 0.046 0.000 0.887 332 N CB 0.634 39.147 38.487 0.043 0.000 1.048 332 N HN 0.530 nan 8.380 nan 0.000 0.490 333 N N -0.200 118.515 118.700 0.025 0.000 2.352 333 N HA 0.103 4.974 4.740 0.218 0.000 0.291 333 N C -0.705 174.803 175.510 -0.003 0.000 1.040 333 N CA 0.041 53.103 53.050 0.021 0.000 0.864 333 N CB 1.655 40.154 38.487 0.021 0.000 1.440 333 N HN 0.066 nan 8.380 nan 0.000 0.483 334 T N -1.137 113.416 114.554 -0.000 0.000 3.174 334 T HA 0.099 4.580 4.350 0.218 0.000 0.269 334 T C 0.766 175.486 174.700 0.034 0.000 1.017 334 T CA -0.433 61.652 62.100 -0.025 0.000 0.899 334 T CB -0.303 68.512 68.868 -0.088 0.000 1.077 334 T HN 0.356 nan 8.240 nan 0.000 0.552 335 S N 1.358 117.078 115.700 0.033 0.000 2.552 335 S HA 0.111 4.712 4.470 0.218 0.000 0.289 335 S C 1.401 175.961 174.600 -0.067 0.000 1.304 335 S CA -0.665 57.564 58.200 0.049 0.000 1.063 335 S CB 0.517 63.733 63.200 0.026 0.000 0.848 335 S HN 0.425 nan 8.310 nan 0.000 0.499 336 L N 4.969 126.059 121.223 -0.222 0.000 1.990 336 L HA -0.057 4.414 4.340 0.218 0.000 0.213 336 L C 2.614 179.332 176.870 -0.253 0.000 1.072 336 L CA 2.760 57.264 54.840 -0.560 0.000 0.755 336 L CB -1.344 40.317 42.059 -0.663 0.000 0.889 336 L HN 0.950 nan 8.230 nan 0.000 0.432 337 A N -1.080 121.675 122.820 -0.108 0.000 1.933 337 A HA -0.169 4.282 4.320 0.218 0.000 0.218 337 A C 2.126 179.683 177.584 -0.045 0.000 1.175 337 A CA 1.675 53.690 52.037 -0.037 0.000 0.628 337 A CB -0.578 18.441 19.000 0.032 0.000 0.814 337 A HN 0.566 nan 8.150 nan 0.000 0.444 338 E N -0.469 119.703 120.200 -0.047 0.000 2.106 338 E HA -0.125 4.356 4.350 0.218 0.000 0.192 338 E C 1.924 178.478 176.600 -0.078 0.000 0.984 338 E CA 0.844 57.220 56.400 -0.041 0.000 0.806 338 E CB -0.598 29.090 29.700 -0.020 0.000 0.750 338 E HN 0.490 nan 8.360 nan 0.000 0.458 339 L N 1.811 122.961 121.223 -0.121 0.000 2.083 339 L HA -0.190 4.281 4.340 0.218 0.000 0.209 339 L C 2.207 178.957 176.870 -0.200 0.000 1.083 339 L CA 2.164 56.899 54.840 -0.176 0.000 0.752 339 L CB -0.614 41.318 42.059 -0.212 0.000 0.899 339 L HN 0.086 nan 8.230 nan 0.000 0.433 340 E N -0.899 119.196 120.200 -0.174 0.000 2.150 340 E HA -0.250 4.232 4.350 0.218 0.000 0.193 340 E C 2.016 178.553 176.600 -0.105 0.000 0.985 340 E CA 1.438 57.746 56.400 -0.153 0.000 0.814 340 E CB -0.264 29.364 29.700 -0.121 0.000 0.752 340 E HN 0.231 nan 8.360 nan 0.000 0.466 341 K N 0.363 120.720 120.400 -0.072 0.000 2.031 341 K HA -0.013 4.438 4.320 0.218 0.000 0.205 341 K C 2.176 178.752 176.600 -0.041 0.000 1.049 341 K CA 1.576 57.840 56.287 -0.037 0.000 0.939 341 K CB -0.232 32.260 32.500 -0.012 0.000 0.717 341 K HN 0.174 nan 8.250 nan 0.000 0.438 342 R N 0.616 121.075 120.500 -0.067 0.000 2.120 342 R HA 0.000 4.472 4.340 0.218 0.000 0.234 342 R C 1.327 177.568 176.300 -0.098 0.000 1.123 342 R CA 1.388 57.459 56.100 -0.048 0.000 0.975 342 R CB -0.501 29.763 30.300 -0.059 0.000 0.866 342 R HN 0.167 nan 8.270 nan 0.000 0.446 343 L N 0.213 121.274 121.223 -0.271 0.000 2.627 343 L HA 0.113 4.584 4.340 0.218 0.000 0.233 343 L C 1.657 178.455 176.870 -0.120 0.000 1.144 343 L CA 0.545 55.113 54.840 -0.454 0.000 0.892 343 L CB -0.050 41.662 42.059 -0.578 0.000 1.039 343 L HN 0.196 nan 8.230 nan 0.000 0.442 344 K N -0.438 119.952 120.400 -0.018 0.000 2.166 344 K HA 0.027 4.478 4.320 0.218 0.000 0.201 344 K C 0.571 177.236 176.600 0.108 0.000 1.052 344 K CA 0.373 56.684 56.287 0.040 0.000 0.969 344 K CB 0.381 32.895 32.500 0.024 0.000 0.761 344 K HN 0.077 nan 8.250 nan 0.000 0.459 345 E N 0.516 120.801 120.200 0.142 0.000 2.280 345 E HA 0.123 4.604 4.350 0.218 0.000 0.261 345 E C -0.663 176.061 176.600 0.206 0.000 1.088 345 E CA -0.243 56.245 56.400 0.146 0.000 0.915 345 E CB 0.842 30.606 29.700 0.107 0.000 1.141 345 E HN -0.017 nan 8.360 nan 0.000 0.433 346 T N 2.443 117.057 114.554 0.100 0.000 2.939 346 T HA 0.051 4.532 4.350 0.218 0.000 0.319 346 T C -1.824 172.830 174.700 -0.077 0.000 1.082 346 T CA -0.757 61.352 62.100 0.015 0.000 1.133 346 T CB 0.070 68.939 68.868 0.001 0.000 1.019 346 T HN 0.347 nan 8.240 nan 0.000 0.548 347 P HA 0.261 nan 4.420 nan 0.000 0.253 347 P C -0.665 176.412 177.300 -0.371 0.000 1.508 347 P CA -0.069 62.841 63.100 -0.317 0.000 0.883 347 P CB -0.322 31.250 31.700 -0.212 0.000 1.519 348 F N 0.692 120.716 119.950 0.124 0.000 2.518 348 F HA 0.529 5.187 4.527 0.220 0.000 0.338 348 F C 0.645 176.491 175.800 0.077 0.000 1.065 348 F CA -0.706 57.365 58.000 0.119 0.000 1.012 348 F CB 1.136 40.151 39.000 0.026 0.000 1.297 348 F HN -0.211 nan 8.300 nan 0.000 0.489 349 D N -0.266 120.300 120.400 0.277 0.000 2.947 349 D HA 0.263 5.034 4.640 0.218 0.000 0.224 349 D C -2.987 173.382 176.300 0.115 0.000 1.230 349 D CA -1.706 52.388 54.000 0.156 0.000 0.871 349 D CB 1.586 42.451 40.800 0.109 0.000 1.671 349 D HN 0.046 nan 8.370 nan 0.000 0.507 350 P HA 0.180 nan 4.420 nan 0.000 0.270 350 P C -2.149 175.176 177.300 0.041 0.000 1.242 350 P CA -0.698 62.422 63.100 0.035 0.000 0.768 350 P CB -0.396 31.323 31.700 0.033 0.000 0.820 351 P HA -0.111 nan 4.420 nan 0.000 0.263 351 P C 0.052 177.393 177.300 0.068 0.000 1.162 351 P CA 0.337 63.472 63.100 0.059 0.000 0.758 351 P CB 0.573 32.291 31.700 0.031 0.000 0.773 352 K N 2.627 123.071 120.400 0.073 0.000 2.307 352 K HA 0.208 4.659 4.320 0.218 0.000 0.285 352 K C -0.594 176.047 176.600 0.070 0.000 1.073 352 K CA -0.163 56.154 56.287 0.051 0.000 0.996 352 K CB -0.001 32.510 32.500 0.018 0.000 0.994 352 K HN 0.236 nan 8.250 nan 0.000 0.452 353 V N 3.521 123.488 119.914 0.088 0.000 2.769 353 V HA 0.489 4.740 4.120 0.218 0.000 0.312 353 V C -1.048 175.106 176.094 0.099 0.000 1.061 353 V CA -0.546 61.830 62.300 0.127 0.000 0.931 353 V CB 1.916 33.836 31.823 0.162 0.000 1.010 353 V HN 0.905 nan 8.190 nan 0.000 0.433 354 E N 2.083 122.332 120.200 0.082 0.000 2.413 354 E HA 0.558 5.039 4.350 0.218 0.000 0.277 354 E C -1.092 175.520 176.600 0.019 0.000 0.958 354 E CA -0.486 55.939 56.400 0.043 0.000 0.779 354 E CB 2.575 32.279 29.700 0.007 0.000 1.278 354 E HN 0.856 nan 8.360 nan 0.000 0.456 355 S N 0.328 116.020 115.700 -0.014 0.000 2.738 355 S HA 0.693 5.294 4.470 0.218 0.000 0.284 355 S C 0.622 175.185 174.600 -0.062 0.000 1.146 355 S CA -0.078 58.087 58.200 -0.059 0.000 0.997 355 S CB 1.626 64.766 63.200 -0.100 0.000 1.081 355 S HN 0.612 nan 8.310 nan 0.000 0.553 356 A N 0.384 123.155 122.820 -0.081 0.000 1.922 356 A HA 0.425 4.877 4.320 0.218 0.000 0.216 356 A C 0.665 178.214 177.584 -0.058 0.000 1.370 356 A CA 0.441 52.441 52.037 -0.061 0.000 0.627 356 A CB -0.506 18.459 19.000 -0.058 0.000 1.060 356 A HN 0.762 nan 8.150 nan 0.000 0.487 371 E N 2.956 123.051 120.200 -0.174 0.000 2.378 371 E HA 0.652 5.133 4.350 0.218 0.000 0.265 371 E C 0.452 176.936 176.600 -0.193 0.000 0.932 371 E CA -0.747 55.573 56.400 -0.134 0.000 0.795 371 E CB 1.674 31.335 29.700 -0.066 0.000 1.296 371 E HN 0.390 nan 8.360 nan 0.000 0.438 372 A N 1.110 123.849 122.820 -0.136 0.000 1.902 372 A HA -0.077 4.374 4.320 0.218 0.000 0.217 372 A C 1.935 179.479 177.584 -0.066 0.000 1.181 372 A CA 1.956 53.916 52.037 -0.128 0.000 0.623 372 A CB -1.458 17.470 19.000 -0.119 0.000 0.818 372 A HN 0.699 nan 8.150 nan 0.000 0.443 373 G N -1.091 107.696 108.800 -0.021 0.000 2.639 373 G HA2 -0.342 3.749 3.960 0.218 0.000 0.216 373 G HA3 -0.342 3.749 3.960 0.218 0.000 0.216 373 G C 1.497 176.439 174.900 0.071 0.000 1.267 373 G CA 1.393 46.517 45.100 0.040 0.000 0.801 373 G HN 0.571 nan 8.290 nan 0.000 0.592 374 Y N 2.080 122.350 120.300 -0.050 0.000 2.096 374 Y HA -0.281 4.399 4.550 0.217 0.000 0.278 374 Y C 2.548 178.477 175.900 0.049 0.000 1.192 374 Y CA 2.509 60.604 58.100 -0.008 0.000 1.143 374 Y CB -0.479 37.943 38.460 -0.063 0.000 0.963 374 Y HN 0.267 nan 8.280 nan 0.000 0.505 375 D N -0.122 120.196 120.400 -0.137 0.000 2.133 375 D HA -0.227 4.544 4.640 0.218 0.000 0.195 375 D C 2.298 178.510 176.300 -0.146 0.000 0.997 375 D CA 1.665 55.546 54.000 -0.198 0.000 0.840 375 D CB -0.692 40.023 40.800 -0.142 0.000 0.947 375 D HN 0.521 nan 8.370 nan 0.000 0.452 376 A N -0.006 122.788 122.820 -0.044 0.000 1.845 376 A HA -0.230 4.221 4.320 0.218 0.000 0.215 376 A C 2.215 179.865 177.584 0.111 0.000 1.195 376 A CA 1.605 53.668 52.037 0.044 0.000 0.616 376 A CB -1.406 17.659 19.000 0.109 0.000 0.832 376 A HN 0.359 nan 8.150 nan 0.000 0.443 377 Y N 0.426 120.738 120.300 0.020 0.000 2.132 377 Y HA -0.316 4.364 4.550 0.217 0.000 0.280 377 Y C 2.047 177.944 175.900 -0.004 0.000 1.193 377 Y CA 2.105 60.246 58.100 0.068 0.000 1.157 377 Y CB -0.112 38.318 38.460 -0.050 0.000 0.966 377 Y HN 0.278 nan 8.280 nan 0.000 0.511 378 I N -0.417 120.026 120.570 -0.211 0.000 2.163 378 I HA -0.263 4.038 4.170 0.218 0.000 0.240 378 I C 2.356 178.323 176.117 -0.251 0.000 1.081 378 I CA 1.869 62.985 61.300 -0.307 0.000 1.353 378 I CB -1.782 35.968 38.000 -0.417 0.000 1.054 378 I HN 0.229 nan 8.210 nan 0.000 0.407 379 T N 1.071 115.506 114.554 -0.199 0.000 2.620 379 T HA -0.217 4.264 4.350 0.218 0.000 0.267 379 T C 1.913 176.523 174.700 -0.151 0.000 1.044 379 T CA 1.908 63.911 62.100 -0.160 0.000 1.161 379 T CB -0.922 67.897 68.868 -0.082 0.000 0.862 379 T HN 0.550 nan 8.240 nan 0.000 0.438 380 G N 0.777 109.503 108.800 -0.124 0.000 2.422 380 G HA2 -0.109 3.982 3.960 0.218 0.000 0.218 380 G HA3 -0.109 3.982 3.960 0.218 0.000 0.218 380 G C 1.535 176.211 174.900 -0.373 0.000 1.146 380 G CA 0.423 45.382 45.100 -0.234 0.000 0.769 380 G HN 0.452 nan 8.290 nan 0.000 0.547 381 L N 0.060 121.064 121.223 -0.364 0.000 2.093 381 L HA -0.104 4.367 4.340 0.218 0.000 0.208 381 L C 3.041 179.741 176.870 -0.285 0.000 1.085 381 L CA 0.624 55.265 54.840 -0.332 0.000 0.755 381 L CB -0.404 41.465 42.059 -0.317 0.000 0.904 381 L HN 0.265 nan 8.230 nan 0.000 0.435 382 C N -0.583 118.557 119.300 -0.267 0.000 2.413 382 C HA -0.236 4.355 4.460 0.218 0.000 0.276 382 C C 2.691 177.501 174.990 -0.300 0.000 1.236 382 C CA 0.625 59.469 59.018 -0.290 0.000 1.735 382 C CB -0.989 26.582 27.740 -0.282 0.000 2.031 382 C HN 0.601 nan 8.230 nan 0.000 0.474 383 F N 2.097 121.799 119.950 -0.414 0.000 2.091 383 F HA -0.161 4.498 4.527 0.219 0.000 0.299 383 F C 1.997 177.556 175.800 -0.401 0.000 1.103 383 F CA 1.627 59.354 58.000 -0.455 0.000 1.228 383 F CB -0.655 38.010 39.000 -0.557 0.000 0.984 383 F HN 0.206 nan 8.300 nan 0.000 0.477 384 I N -0.683 119.451 120.570 -0.727 0.000 2.179 384 I HA -0.285 4.016 4.170 0.218 0.000 0.242 384 I C 2.719 178.595 176.117 -0.402 0.000 1.088 384 I CA 1.464 62.351 61.300 -0.688 0.000 1.357 384 I CB -0.996 36.737 38.000 -0.443 0.000 1.051 384 I HN 0.144 nan 8.210 nan 0.000 0.409 385 S N 0.380 115.898 115.700 -0.304 0.000 2.370 385 S HA -0.149 4.452 4.470 0.218 0.000 0.226 385 S C 2.075 176.587 174.600 -0.147 0.000 1.033 385 S CA 1.509 59.601 58.200 -0.181 0.000 1.011 385 S CB -0.155 62.908 63.200 -0.229 0.000 0.852 385 S HN 0.302 nan 8.310 nan 0.000 0.457 386 M N 0.261 119.661 119.600 -0.332 0.000 2.254 386 M HA 0.009 4.620 4.480 0.218 0.000 0.265 386 M C 2.293 178.560 176.300 -0.054 0.000 1.066 386 M CA 1.007 56.113 55.300 -0.323 0.000 1.123 386 M CB -0.336 31.786 32.600 -0.796 0.000 1.388 386 M HN 0.401 nan 8.290 nan 0.000 0.425 387 A N 0.951 123.609 122.820 -0.270 0.000 1.855 387 A HA -0.170 4.281 4.320 0.218 0.000 0.215 387 A C 1.838 179.417 177.584 -0.008 0.000 1.191 387 A CA 1.831 53.753 52.037 -0.190 0.000 0.613 387 A CB -0.820 17.856 19.000 -0.540 0.000 0.829 387 A HN 0.398 nan 8.150 nan 0.000 0.442 388 N N -1.126 117.560 118.700 -0.022 0.000 2.037 388 N HA -0.238 4.633 4.740 0.218 0.000 0.196 388 N C 1.573 177.170 175.510 0.146 0.000 1.034 388 N CA 2.020 55.109 53.050 0.065 0.000 0.861 388 N CB -0.777 37.757 38.487 0.078 0.000 1.039 388 N HN 0.663 nan 8.380 nan 0.000 0.427 389 Y N 0.866 121.259 120.300 0.156 0.000 2.128 389 Y HA -0.179 4.502 4.550 0.219 0.000 0.284 389 Y C 2.305 178.311 175.900 0.177 0.000 1.154 389 Y CA 1.218 59.452 58.100 0.223 0.000 1.149 389 Y CB -0.573 38.181 38.460 0.489 0.000 0.976 389 Y HN 0.025 nan 8.280 nan 0.000 0.505 390 L N 0.444 121.902 121.223 0.392 0.000 2.081 390 L HA -0.080 4.391 4.340 0.218 0.000 0.212 390 L C 1.683 178.564 176.870 0.018 0.000 1.080 390 L CA 1.742 56.720 54.840 0.231 0.000 0.754 390 L CB -1.209 41.050 42.059 0.333 0.000 0.893 390 L HN 0.328 nan 8.230 nan 0.000 0.433 406 K N 0.472 120.856 120.400 -0.027 0.000 2.367 406 K HA 0.288 4.739 4.320 0.218 0.000 0.195 406 K C 1.569 178.122 176.600 -0.078 0.000 1.060 406 K CA 0.308 56.547 56.287 -0.080 0.000 1.022 406 K CB -0.181 32.282 32.500 -0.062 0.000 0.894 406 K HN 0.543 nan 8.250 nan 0.000 0.540 407 L N 0.105 121.317 121.223 -0.019 0.000 2.275 407 L HA -0.045 4.426 4.340 0.218 0.000 0.215 407 L C 2.077 178.987 176.870 0.066 0.000 1.119 407 L CA 0.778 55.627 54.840 0.016 0.000 0.790 407 L CB -0.471 41.618 42.059 0.049 0.000 0.919 407 L HN -0.047 nan 8.230 nan 0.000 0.443 408 I N -0.275 120.338 120.570 0.072 0.000 3.035 408 I HA -0.106 4.196 4.170 0.218 0.000 0.271 408 I C 2.438 178.550 176.117 -0.008 0.000 1.190 408 I CA 0.682 62.120 61.300 0.229 0.000 1.472 408 I CB 0.070 38.259 38.000 0.314 0.000 1.116 408 I HN 0.205 nan 8.210 nan 0.000 0.443 409 E N 1.306 121.247 120.200 -0.432 0.000 2.113 409 E HA -0.276 4.205 4.350 0.218 0.000 0.210 409 E C -0.729 175.587 176.600 -0.472 0.000 1.040 409 E CA 2.278 58.174 56.400 -0.841 0.000 0.847 409 E CB -0.899 28.490 29.700 -0.518 0.000 0.755 409 E HN 0.293 nan 8.360 nan 0.000 0.459 410 P HA -0.200 nan 4.420 nan 0.000 0.218 410 P C 0.742 177.831 177.300 -0.351 0.000 1.147 410 P CA 1.492 64.370 63.100 -0.370 0.000 0.827 410 P CB -0.243 31.144 31.700 -0.521 0.000 0.778 411 F N -2.279 117.696 119.950 0.041 0.000 2.416 411 F HA 0.087 4.745 4.527 0.218 0.000 0.296 411 F C 1.463 177.397 175.800 0.223 0.000 1.099 411 F CA -0.196 57.872 58.000 0.113 0.000 1.427 411 F CB -0.815 38.287 39.000 0.171 0.000 1.079 411 F HN -0.239 nan 8.300 nan 0.000 0.536 412 F N 2.134 122.152 119.950 0.115 0.000 2.604 412 F HA -0.153 4.506 4.527 0.220 0.000 0.390 412 F C 1.046 176.868 175.800 0.038 0.000 1.053 412 F CA 0.456 58.490 58.000 0.057 0.000 1.256 412 F CB -0.314 38.707 39.000 0.035 0.000 0.996 412 F HN 0.191 nan 8.300 nan 0.000 0.564 413 N N 0.858 119.646 118.700 0.146 0.000 2.714 413 N HA -0.249 4.622 4.740 0.218 0.000 0.250 413 N C -1.108 174.478 175.510 0.127 0.000 1.117 413 N CA 0.505 53.623 53.050 0.114 0.000 0.719 413 N CB -0.975 37.582 38.487 0.117 0.000 1.081 413 N HN 0.480 nan 8.380 nan 0.000 0.557 414 K N 0.955 121.427 120.400 0.121 0.000 2.293 414 K HA 0.444 4.895 4.320 0.218 0.000 0.267 414 K C -0.299 176.409 176.600 0.180 0.000 1.010 414 K CA -0.401 55.963 56.287 0.127 0.000 0.875 414 K CB 1.576 34.008 32.500 -0.113 0.000 1.106 414 K HN 0.070 nan 8.250 nan 0.000 0.450 415 L N 3.088 124.443 121.223 0.219 0.000 2.343 415 L HA 0.423 4.894 4.340 0.218 0.000 0.275 415 L C -0.104 176.916 176.870 0.251 0.000 1.056 415 L CA -0.997 53.966 54.840 0.205 0.000 0.804 415 L CB 0.599 42.765 42.059 0.178 0.000 1.203 415 L HN 0.493 nan 8.230 nan 0.000 0.440 416 F N 2.510 122.504 119.950 0.074 0.000 2.427 416 F HA 0.334 4.990 4.527 0.216 0.000 0.352 416 F C -0.333 175.497 175.800 0.050 0.000 1.100 416 F CA -0.208 57.831 58.000 0.065 0.000 1.191 416 F CB 0.779 39.765 39.000 -0.023 0.000 1.128 416 F HN 0.163 nan 8.300 nan 0.000 0.533 417 L N 6.709 127.529 121.223 -0.671 0.000 2.309 417 L HA 0.304 4.775 4.340 0.218 0.000 0.282 417 L C 0.692 177.137 176.870 -0.708 0.000 1.036 417 L CA -0.074 54.472 54.840 -0.489 0.000 0.806 417 L CB 1.720 43.583 42.059 -0.326 0.000 1.220 417 L HN 0.710 nan 8.230 nan 0.000 0.429 418 M N 1.635 121.092 119.600 -0.238 0.000 2.509 418 M HA 0.064 4.675 4.480 0.218 0.000 0.250 418 M C 0.720 177.003 176.300 -0.029 0.000 1.132 418 M CA -0.129 55.145 55.300 -0.043 0.000 1.080 418 M CB -0.357 32.299 32.600 0.094 0.000 1.408 418 M HN 0.671 nan 8.290 nan 0.000 0.484 424 P HA -0.058 nan 4.420 nan 0.000 0.223 424 P C -0.334 176.833 177.300 -0.223 0.000 1.144 424 P CA 1.776 64.758 63.100 -0.197 0.000 0.783 424 P CB -0.228 31.541 31.700 0.115 0.000 0.771 425 Y N -5.858 114.363 120.300 -0.132 0.000 2.728 425 Y HA 0.449 5.130 4.550 0.218 0.000 0.330 425 Y C 0.471 176.360 175.900 -0.019 0.000 1.234 425 Y CA -1.348 56.718 58.100 -0.057 0.000 1.070 425 Y CB 0.013 38.513 38.460 0.066 0.000 1.300 425 Y HN -0.397 nan 8.280 nan 0.000 0.467 426 L N 0.790 122.167 121.223 0.258 0.000 2.040 426 L HA 0.029 4.500 4.340 0.218 0.000 0.208 426 L C 1.634 178.646 176.870 0.237 0.000 1.186 426 L CA 1.495 56.434 54.840 0.166 0.000 1.017 426 L CB -0.351 41.804 42.059 0.159 0.000 1.011 426 L HN 1.023 nan 8.230 nan 0.000 0.561 427 N N -0.347 118.508 118.700 0.258 0.000 2.258 427 N HA -0.090 4.781 4.740 0.218 0.000 0.183 427 N C 1.344 176.993 175.510 0.232 0.000 1.029 427 N CA 0.467 53.637 53.050 0.199 0.000 0.857 427 N CB 0.409 38.977 38.487 0.135 0.000 1.008 427 N HN 0.372 nan 8.380 nan 0.000 0.433 428 L N 0.017 121.363 121.223 0.204 0.000 4.406 428 L HA -0.254 4.217 4.340 0.218 0.000 0.406 428 L C -1.210 175.713 176.870 0.090 0.000 1.133 428 L CA 0.741 55.650 54.840 0.115 0.000 0.974 428 L CB -1.675 40.466 42.059 0.137 0.000 2.152 428 L HN 0.444 nan 8.230 nan 0.000 0.736 429 E N -1.206 119.053 120.200 0.097 0.000 2.340 429 E HA 0.013 4.494 4.350 0.218 0.000 0.240 429 E C 0.516 177.152 176.600 0.060 0.000 1.154 429 E CA 1.192 57.636 56.400 0.073 0.000 0.717 429 E CB -1.732 28.004 29.700 0.061 0.000 1.250 429 E HN 1.320 nan 8.360 nan 0.000 0.386 430 G N -0.624 108.218 108.800 0.070 0.000 2.731 430 G HA2 -0.103 3.988 3.960 0.218 0.000 0.686 430 G HA3 -0.103 3.988 3.960 0.218 0.000 0.686 430 G C -2.345 172.588 174.900 0.055 0.000 1.395 430 G CA -0.505 44.628 45.100 0.054 0.000 0.870 430 G HN 0.192 nan 8.290 nan 0.000 0.591 431 P HA 0.483 nan 4.420 nan 0.000 0.287 431 P C 0.267 177.597 177.300 0.051 0.000 1.296 431 P CA -0.486 62.638 63.100 0.040 0.000 0.811 431 P CB 1.135 32.850 31.700 0.024 0.000 1.211 432 D N -0.941 119.477 120.400 0.030 0.000 2.232 432 D HA 0.228 4.999 4.640 0.218 0.000 0.220 432 D C 0.734 177.021 176.300 -0.021 0.000 0.982 432 D CA 0.986 54.990 54.000 0.007 0.000 0.892 432 D CB -0.008 40.779 40.800 -0.022 0.000 1.040 432 D HN 0.173 nan 8.370 nan 0.000 0.463 433 L N -1.368 119.847 121.223 -0.013 0.000 3.154 433 L HA 0.038 4.510 4.340 0.218 0.000 0.228 433 L C -2.083 174.796 176.870 0.014 0.000 0.975 433 L CA -0.488 54.347 54.840 -0.007 0.000 1.080 433 L CB 0.519 42.553 42.059 -0.042 0.000 1.501 433 L HN -0.014 nan 8.230 nan 0.000 0.406 434 Q N 0.348 120.167 119.800 0.031 0.000 3.147 434 Q HA 0.656 5.127 4.340 0.218 0.000 0.224 434 Q C -2.688 173.364 176.000 0.086 0.000 0.901 434 Q CA -1.232 54.610 55.803 0.065 0.000 0.729 434 Q CB 0.568 29.329 28.738 0.038 0.000 1.363 434 Q HN 0.320 nan 8.270 nan 0.000 0.467 435 P HA 0.147 nan 4.420 nan 0.000 0.275 435 P C -0.713 176.645 177.300 0.097 0.000 1.266 435 P CA -0.770 62.369 63.100 0.066 0.000 0.793 435 P CB 0.730 32.392 31.700 -0.063 0.000 1.074 436 K N 1.025 121.446 120.400 0.035 0.000 2.307 436 K HA -0.013 4.438 4.320 0.218 0.000 0.285 436 K C 0.719 177.260 176.600 -0.098 0.000 1.073 436 K CA -0.190 56.063 56.287 -0.056 0.000 0.996 436 K CB 0.148 32.580 32.500 -0.112 0.000 0.994 436 K HN 0.199 nan 8.250 nan 0.000 0.452 437 R N 2.298 122.833 120.500 0.058 0.000 2.316 437 R HA -0.033 4.438 4.340 0.218 0.000 0.202 437 R C 0.406 176.699 176.300 -0.012 0.000 1.029 437 R CA 0.937 57.155 56.100 0.198 0.000 1.018 437 R CB -0.278 30.212 30.300 0.316 0.000 0.888 437 R HN 0.615 nan 8.270 nan 0.000 0.471 438 D N 1.216 121.456 120.400 -0.267 0.000 2.095 438 D HA -0.160 4.611 4.640 0.218 0.000 0.192 438 D C 0.841 177.008 176.300 -0.221 0.000 0.990 438 D CA 1.768 55.610 54.000 -0.263 0.000 0.836 438 D CB -0.341 40.252 40.800 -0.345 0.000 0.979 438 D HN 0.627 nan 8.370 nan 0.000 0.447 439 H N -0.751 118.297 119.070 -0.037 0.000 2.606 439 H HA 0.255 4.942 4.556 0.218 0.000 0.283 439 H C -0.210 175.050 175.328 -0.113 0.000 1.084 439 H CA -0.391 55.611 56.048 -0.077 0.000 1.191 439 H CB -1.408 28.300 29.762 -0.090 0.000 1.289 439 H HN -0.018 nan 8.280 nan 0.000 0.628 440 V N -0.973 118.960 119.914 0.033 0.000 2.789 440 V HA 0.662 4.913 4.120 0.218 0.000 0.311 440 V C -0.425 175.695 176.094 0.043 0.000 1.073 440 V CA -1.410 60.881 62.300 -0.014 0.000 0.921 440 V CB 2.249 34.016 31.823 -0.094 0.000 1.009 440 V HN 0.371 nan 8.190 nan 0.000 0.426 441 L N 1.099 122.344 121.223 0.036 0.000 2.376 441 L HA 0.842 5.313 4.340 0.218 0.000 0.258 441 L C -0.830 176.192 176.870 0.253 0.000 1.013 441 L CA -0.775 54.144 54.840 0.131 0.000 0.822 441 L CB 2.215 44.305 42.059 0.051 0.000 1.388 441 L HN 0.994 nan 8.230 nan 0.000 0.413 442 H N 1.402 120.622 119.070 0.250 0.000 2.472 442 H HA 0.763 5.449 4.556 0.218 0.000 0.338 442 H C -1.176 174.253 175.328 0.167 0.000 1.133 442 H CA -0.452 55.767 56.048 0.285 0.000 1.216 442 H CB 1.989 31.967 29.762 0.359 0.000 1.497 442 H HN 0.724 nan 8.280 nan 0.000 0.500 443 V N 2.199 121.853 119.914 -0.434 0.000 2.735 443 V HA 0.588 4.839 4.120 0.218 0.000 0.310 443 V C -0.392 175.526 176.094 -0.294 0.000 1.061 443 V CA -0.756 61.463 62.300 -0.135 0.000 0.913 443 V CB 1.610 33.546 31.823 0.188 0.000 1.005 443 V HN 0.889 nan 8.190 nan 0.000 0.428 444 T N 5.431 119.940 114.554 -0.076 0.000 2.855 444 T HA 0.909 5.390 4.350 0.218 0.000 0.281 444 T C -0.743 173.887 174.700 -0.117 0.000 1.007 444 T CA -0.133 61.838 62.100 -0.215 0.000 1.009 444 T CB 1.147 69.956 68.868 -0.097 0.000 0.983 444 T HN 1.056 nan 8.240 nan 0.000 0.455 445 F N -0.322 119.433 119.950 -0.324 0.000 2.719 445 F HA 0.651 5.309 4.527 0.219 0.000 0.309 445 F C -3.304 172.161 175.800 -0.559 0.000 1.138 445 F CA -3.087 54.525 58.000 -0.646 0.000 0.943 445 F CB -0.137 38.020 39.000 -1.405 0.000 1.304 445 F HN 0.247 nan 8.300 nan 0.000 0.445 446 P HA 0.043 nan 4.420 nan 0.000 0.264 446 P C 0.171 177.421 177.300 -0.083 0.000 1.179 446 P CA 0.007 62.996 63.100 -0.185 0.000 0.763 446 P CB 0.698 32.408 31.700 0.016 0.000 0.806 447 K N 1.809 122.216 120.400 0.012 0.000 2.283 447 K HA -0.150 4.301 4.320 0.218 0.000 0.202 447 K C 0.865 177.584 176.600 0.199 0.000 1.048 447 K CA 1.462 57.795 56.287 0.078 0.000 0.948 447 K CB -0.254 32.262 32.500 0.027 0.000 0.742 447 K HN 0.261 nan 8.250 nan 0.000 0.458 448 E N 0.252 120.610 120.200 0.263 0.000 2.358 448 E HA -0.025 4.456 4.350 0.218 0.000 0.195 448 E C -0.128 176.722 176.600 0.416 0.000 1.010 448 E CA 0.400 56.977 56.400 0.295 0.000 0.856 448 E CB -0.045 29.816 29.700 0.268 0.000 0.795 448 E HN 0.272 nan 8.360 nan 0.000 0.504 449 W N 1.563 122.996 121.300 0.222 0.000 2.034 449 W HA 0.278 5.070 4.660 0.219 0.000 0.357 449 W C 0.545 177.196 176.519 0.220 0.000 1.326 449 W CA -0.314 57.142 57.345 0.186 0.000 1.318 449 W CB 0.217 29.751 29.460 0.123 0.000 1.193 449 W HN -0.251 nan 8.180 nan 0.000 0.620 450 K N -0.454 120.204 120.400 0.429 0.000 2.533 450 K HA 0.222 4.673 4.320 0.218 0.000 0.272 450 K C 0.753 177.619 176.600 0.443 0.000 0.985 450 K CA -0.772 55.744 56.287 0.380 0.000 0.876 450 K CB 1.836 34.460 32.500 0.207 0.000 1.452 450 K HN 0.179 nan 8.250 nan 0.000 0.439 451 T N 0.601 115.490 114.554 0.560 0.000 2.684 451 T HA -0.255 4.226 4.350 0.218 0.000 0.267 451 T C 1.842 176.785 174.700 0.405 0.000 1.032 451 T CA 2.642 65.065 62.100 0.539 0.000 1.155 451 T CB -0.304 68.883 68.868 0.531 0.000 0.857 451 T HN 0.768 nan 8.240 nan 0.000 0.457 452 S N 0.895 116.753 115.700 0.263 0.000 2.436 452 S HA -0.076 4.525 4.470 0.218 0.000 0.228 452 S C 1.685 176.349 174.600 0.107 0.000 1.014 452 S CA 0.736 59.041 58.200 0.176 0.000 0.950 452 S CB -0.209 63.028 63.200 0.062 0.000 0.784 452 S HN 0.380 nan 8.310 nan 0.000 0.504 453 D N 1.290 121.716 120.400 0.043 0.000 2.149 453 D HA -0.056 4.715 4.640 0.218 0.000 0.198 453 D C 1.798 178.001 176.300 -0.162 0.000 0.990 453 D CA 0.919 54.835 54.000 -0.140 0.000 0.839 453 D CB -0.207 40.457 40.800 -0.227 0.000 0.948 453 D HN 0.315 nan 8.370 nan 0.000 0.460 454 L N -0.050 121.167 121.223 -0.009 0.000 2.072 454 L HA -0.118 4.353 4.340 0.218 0.000 0.205 454 L C 2.044 178.943 176.870 0.050 0.000 1.079 454 L CA 1.358 56.182 54.840 -0.026 0.000 0.752 454 L CB -0.887 41.099 42.059 -0.121 0.000 0.906 454 L HN 0.034 nan 8.230 nan 0.000 0.436 455 Y N -0.389 119.931 120.300 0.033 0.000 2.224 455 Y HA -0.307 4.374 4.550 0.218 0.000 0.289 455 Y C 2.784 178.694 175.900 0.018 0.000 1.146 455 Y CA 1.888 60.023 58.100 0.058 0.000 1.182 455 Y CB -0.348 38.132 38.460 0.033 0.000 0.983 455 Y HN 0.326 nan 8.280 nan 0.000 0.524 456 Q N 0.221 120.075 119.800 0.089 0.000 1.948 456 Q HA -0.259 4.212 4.340 0.218 0.000 0.205 456 Q C 2.200 178.119 176.000 -0.135 0.000 0.992 456 Q CA 2.080 57.858 55.803 -0.042 0.000 0.849 456 Q CB -0.636 28.030 28.738 -0.119 0.000 0.918 456 Q HN 0.425 nan 8.270 nan 0.000 0.421 457 L N -0.354 120.693 121.223 -0.293 0.000 2.211 457 L HA -0.174 4.298 4.340 0.218 0.000 0.216 457 L C 0.833 177.327 176.870 -0.626 0.000 1.092 457 L CA 1.725 56.229 54.840 -0.561 0.000 0.767 457 L CB -0.188 41.361 42.059 -0.851 0.000 0.894 457 L HN 0.343 nan 8.230 nan 0.000 0.437 458 F N -2.041 117.902 119.950 -0.013 0.000 2.708 458 F HA 0.231 4.889 4.527 0.218 0.000 0.300 458 F C 1.941 177.843 175.800 0.170 0.000 1.118 458 F CA 0.008 58.105 58.000 0.162 0.000 1.307 458 F CB -0.518 38.526 39.000 0.073 0.000 0.986 458 F HN -0.137 nan 8.300 nan 0.000 0.522 459 S N 0.675 116.454 115.700 0.132 0.000 2.383 459 S HA -0.264 4.337 4.470 0.218 0.000 0.229 459 S C 2.518 177.107 174.600 -0.018 0.000 1.030 459 S CA 1.270 59.510 58.200 0.068 0.000 1.002 459 S CB -0.380 62.821 63.200 0.001 0.000 0.829 459 S HN 0.481 nan 8.310 nan 0.000 0.467 460 A N 1.345 124.046 122.820 -0.199 0.000 1.917 460 A HA -0.111 4.340 4.320 0.218 0.000 0.219 460 A C 1.397 178.723 177.584 -0.430 0.000 1.182 460 A CA 1.519 53.270 52.037 -0.477 0.000 0.633 460 A CB -0.816 17.622 19.000 -0.936 0.000 0.819 460 A HN 0.560 nan 8.150 nan 0.000 0.448 461 F N -0.112 119.883 119.950 0.074 0.000 2.660 461 F HA 0.479 5.137 4.527 0.219 0.000 0.297 461 F C 1.532 177.356 175.800 0.040 0.000 1.132 461 F CA -0.082 57.953 58.000 0.059 0.000 1.372 461 F CB -0.838 38.205 39.000 0.071 0.000 1.003 461 F HN 0.477 nan 8.300 nan 0.000 0.524 462 G N 1.521 110.412 108.800 0.151 0.000 2.645 462 G HA2 -0.330 3.761 3.960 0.218 0.000 0.239 462 G HA3 -0.330 3.761 3.960 0.218 0.000 0.239 462 G C -0.320 174.660 174.900 0.133 0.000 1.331 462 G CA -0.491 44.676 45.100 0.112 0.000 0.890 462 G HN 0.682 nan 8.290 nan 0.000 0.572 463 N N 0.687 119.452 118.700 0.108 0.000 2.412 463 N HA 0.394 5.265 4.740 0.218 0.000 0.254 463 N C 0.500 176.051 175.510 0.069 0.000 1.232 463 N CA 0.568 53.693 53.050 0.125 0.000 0.880 463 N CB 0.790 39.336 38.487 0.098 0.000 1.076 463 N HN 1.330 nan 8.380 nan 0.000 0.458 464 I N -2.561 118.029 120.570 0.033 0.000 3.145 464 I HA 0.490 4.791 4.170 0.218 0.000 0.313 464 I C -1.155 174.876 176.117 -0.144 0.000 1.122 464 I CA -1.104 60.125 61.300 -0.118 0.000 0.987 464 I CB 1.730 39.579 38.000 -0.252 0.000 1.236 464 I HN 0.744 nan 8.210 nan 0.000 0.453 465 Q N 2.422 122.111 119.800 -0.185 0.000 2.331 465 Q HA 0.693 5.164 4.340 0.218 0.000 0.267 465 Q C -1.511 174.371 176.000 -0.197 0.000 1.006 465 Q CA -0.661 55.057 55.803 -0.141 0.000 0.818 465 Q CB 2.146 30.816 28.738 -0.113 0.000 1.276 465 Q HN 0.697 nan 8.270 nan 0.000 0.450 466 I N 1.273 121.742 120.570 -0.167 0.000 2.607 466 I HA 0.397 4.698 4.170 0.218 0.000 0.305 466 I C -0.162 175.915 176.117 -0.067 0.000 0.995 466 I CA -0.751 60.429 61.300 -0.199 0.000 1.148 466 I CB 2.137 39.949 38.000 -0.313 0.000 1.323 466 I HN 0.424 nan 8.210 nan 0.000 0.461 467 S N 4.490 120.166 115.700 -0.040 0.000 2.652 467 S HA 0.349 4.950 4.470 0.218 0.000 0.252 467 S C -1.197 173.444 174.600 0.068 0.000 1.219 467 S CA -0.571 57.684 58.200 0.091 0.000 1.151 467 S CB 0.218 63.538 63.200 0.199 0.000 1.080 467 S HN 0.449 nan 8.310 nan 0.000 0.481 468 W N 5.357 126.693 121.300 0.060 0.000 2.295 468 W HA 0.145 4.936 4.660 0.218 0.000 0.335 468 W C 1.686 178.196 176.519 -0.014 0.000 1.351 468 W CA 0.016 57.385 57.345 0.040 0.000 1.273 468 W CB 0.422 29.922 29.460 0.066 0.000 1.214 468 W HN 0.710 nan 8.180 nan 0.000 0.563 469 I N 0.221 120.880 120.570 0.149 0.000 3.081 469 I HA 0.147 4.448 4.170 0.218 0.000 0.274 469 I C 0.306 176.472 176.117 0.083 0.000 1.178 469 I CA 0.871 62.174 61.300 0.005 0.000 1.460 469 I CB 0.265 38.083 38.000 -0.303 0.000 1.137 469 I HN 0.379 nan 8.210 nan 0.000 0.443 470 D N -0.059 120.440 120.400 0.165 0.000 2.808 470 D HA -0.060 4.711 4.640 0.218 0.000 0.294 470 D C -0.297 176.066 176.300 0.106 0.000 1.278 470 D CA -0.250 53.802 54.000 0.086 0.000 0.756 470 D CB 0.799 41.600 40.800 0.002 0.000 1.271 470 D HN -0.102 nan 8.370 nan 0.000 0.425 471 D N -0.113 120.287 120.400 -0.000 0.000 2.263 471 D HA -0.190 4.581 4.640 0.218 0.000 0.193 471 D C 1.398 177.676 176.300 -0.036 0.000 1.013 471 D CA 3.230 57.212 54.000 -0.031 0.000 0.892 471 D CB 0.062 40.830 40.800 -0.054 0.000 0.909 471 D HN 0.535 nan 8.370 nan 0.000 0.449 472 T N -4.048 110.377 114.554 -0.216 0.000 3.332 472 T HA 0.390 4.871 4.350 0.218 0.000 0.304 472 T C -0.010 173.891 174.700 -1.331 0.000 0.971 472 T CA -0.099 61.579 62.100 -0.704 0.000 0.954 472 T CB 0.102 68.681 68.868 -0.481 0.000 1.175 472 T HN 0.071 nan 8.240 nan 0.000 0.519 473 S N 0.024 115.310 115.700 -0.689 0.000 2.596 473 S HA 0.943 5.544 4.470 0.218 0.000 0.270 473 S C -1.148 173.419 174.600 -0.054 0.000 1.155 473 S CA -0.676 57.230 58.200 -0.490 0.000 0.827 473 S CB 1.762 64.758 63.200 -0.340 0.000 1.130 473 S HN 1.190 nan 8.310 nan 0.000 0.467 474 A N 0.492 123.203 122.820 -0.182 0.000 2.597 474 A HA 0.720 5.171 4.320 0.218 0.000 0.292 474 A C -1.853 175.534 177.584 -0.329 0.000 1.057 474 A CA -0.800 51.066 52.037 -0.285 0.000 0.674 474 A CB 0.530 19.229 19.000 -0.503 0.000 1.278 474 A HN 0.613 nan 8.150 nan 0.000 0.416 475 F N 0.411 120.310 119.950 -0.085 0.000 2.375 475 F HA 0.575 5.233 4.527 0.217 0.000 0.333 475 F C 0.416 176.080 175.800 -0.227 0.000 1.104 475 F CA -0.538 57.411 58.000 -0.085 0.000 1.149 475 F CB 1.788 40.774 39.000 -0.023 0.000 1.190 475 F HN 0.307 nan 8.300 nan 0.000 0.533 476 V N 1.166 121.043 119.914 -0.062 0.000 2.531 476 V HA 0.429 4.680 4.120 0.218 0.000 0.301 476 V C -0.392 175.535 176.094 -0.278 0.000 1.034 476 V CA -0.930 61.173 62.300 -0.329 0.000 0.865 476 V CB 1.522 32.904 31.823 -0.734 0.000 0.995 476 V HN 0.731 nan 8.190 nan 0.000 0.424 477 S N 5.407 120.942 115.700 -0.275 0.000 2.422 477 S HA 0.741 5.342 4.470 0.218 0.000 0.308 477 S C -0.597 173.848 174.600 -0.258 0.000 1.097 477 S CA -0.467 57.598 58.200 -0.226 0.000 1.099 477 S CB 0.129 63.203 63.200 -0.210 0.000 0.976 477 S HN 0.573 nan 8.310 nan 0.000 0.471 478 L N 3.762 124.851 121.223 -0.224 0.000 2.352 478 L HA 0.482 4.954 4.340 0.218 0.000 0.269 478 L C 1.689 178.486 176.870 -0.121 0.000 1.034 478 L CA -0.625 54.092 54.840 -0.204 0.000 0.806 478 L CB 1.429 43.318 42.059 -0.283 0.000 1.244 478 L HN 0.754 nan 8.230 nan 0.000 0.447 479 S N 0.872 116.531 115.700 -0.069 0.000 2.363 479 S HA -0.097 4.504 4.470 0.218 0.000 0.218 479 S C 0.782 175.371 174.600 -0.019 0.000 1.035 479 S CA 0.961 59.127 58.200 -0.057 0.000 1.043 479 S CB 0.077 63.278 63.200 0.002 0.000 0.986 479 S HN 0.607 nan 8.310 nan 0.000 0.423 480 Q N 1.334 121.160 119.800 0.043 0.000 2.256 480 Q HA 0.336 4.807 4.340 0.218 0.000 0.254 480 Q C -1.871 174.185 176.000 0.094 0.000 0.916 480 Q CA -2.201 53.650 55.803 0.080 0.000 0.932 480 Q CB 0.981 29.766 28.738 0.077 0.000 1.207 480 Q HN 0.226 nan 8.270 nan 0.000 0.426 481 P HA -0.315 nan 4.420 nan 0.000 0.219 481 P C 1.177 178.495 177.300 0.030 0.000 1.161 481 P CA 1.907 65.035 63.100 0.047 0.000 0.909 481 P CB 0.234 31.937 31.700 0.005 0.000 0.793 482 E N 0.317 120.544 120.200 0.045 0.000 2.097 482 E HA -0.265 4.216 4.350 0.218 0.000 0.196 482 E C 1.855 178.494 176.600 0.064 0.000 1.000 482 E CA 1.358 57.789 56.400 0.052 0.000 0.804 482 E CB -1.337 28.400 29.700 0.062 0.000 0.740 482 E HN 0.424 nan 8.360 nan 0.000 0.454 483 Q N 0.828 120.674 119.800 0.076 0.000 2.197 483 Q HA -0.166 4.305 4.340 0.218 0.000 0.211 483 Q C 2.588 178.556 176.000 -0.054 0.000 0.993 483 Q CA 2.047 57.903 55.803 0.090 0.000 0.883 483 Q CB -0.565 28.222 28.738 0.082 0.000 0.916 483 Q HN 0.231 nan 8.270 nan 0.000 0.418 484 V N 0.960 120.826 119.914 -0.080 0.000 2.282 484 V HA -0.320 3.931 4.120 0.218 0.000 0.249 484 V C 2.319 178.419 176.094 0.010 0.000 1.057 484 V CA 2.243 64.499 62.300 -0.073 0.000 1.032 484 V CB -0.679 31.121 31.823 -0.038 0.000 0.645 484 V HN 0.322 nan 8.190 nan 0.000 0.447 485 Q N -0.290 119.535 119.800 0.040 0.000 2.050 485 Q HA -0.179 4.292 4.340 0.218 0.000 0.202 485 Q C 1.930 177.995 176.000 0.109 0.000 0.980 485 Q CA 2.016 57.859 55.803 0.067 0.000 0.840 485 Q CB -0.462 28.312 28.738 0.060 0.000 0.898 485 Q HN 0.568 nan 8.270 nan 0.000 0.424 486 I N 0.044 120.703 120.570 0.147 0.000 2.394 486 I HA -0.163 4.138 4.170 0.218 0.000 0.251 486 I C 1.877 178.172 176.117 0.297 0.000 1.136 486 I CA 1.156 62.587 61.300 0.217 0.000 1.425 486 I CB -0.476 37.670 38.000 0.244 0.000 1.079 486 I HN 0.287 nan 8.210 nan 0.000 0.425 487 A N -0.467 122.518 122.820 0.275 0.000 1.933 487 A HA -0.139 4.312 4.320 0.218 0.000 0.218 487 A C 2.363 180.099 177.584 0.253 0.000 1.175 487 A CA 1.886 54.100 52.037 0.296 0.000 0.628 487 A CB -0.969 18.052 19.000 0.034 0.000 0.814 487 A HN 0.255 nan 8.150 nan 0.000 0.444 488 V N 1.070 121.089 119.914 0.176 0.000 2.295 488 V HA -0.265 3.986 4.120 0.218 0.000 0.246 488 V C 2.248 178.430 176.094 0.147 0.000 1.049 488 V CA 2.105 64.495 62.300 0.151 0.000 1.024 488 V CB -1.126 30.756 31.823 0.098 0.000 0.648 488 V HN 0.541 nan 8.190 nan 0.000 0.447 489 N N 0.257 119.048 118.700 0.150 0.000 2.084 489 N HA -0.103 4.768 4.740 0.218 0.000 0.190 489 N C 1.146 176.794 175.510 0.230 0.000 1.030 489 N CA 1.480 54.621 53.050 0.153 0.000 0.849 489 N CB -0.857 37.723 38.487 0.156 0.000 1.012 489 N HN 0.471 nan 8.380 nan 0.000 0.423 490 T N 0.892 115.608 114.554 0.270 0.000 3.162 490 T HA 0.285 4.766 4.350 0.218 0.000 0.264 490 T C 0.682 175.579 174.700 0.328 0.000 0.959 490 T CA 0.340 62.627 62.100 0.312 0.000 1.118 490 T CB -0.316 68.718 68.868 0.276 0.000 0.979 490 T HN 0.422 nan 8.240 nan 0.000 0.679 491 S N 0.808 116.682 115.700 0.289 0.000 4.690 491 S HA -0.071 4.530 4.470 0.218 0.000 0.041 491 S C 0.994 175.586 174.600 -0.013 0.000 0.865 491 S CA -0.527 57.779 58.200 0.177 0.000 0.908 491 S CB -0.909 62.505 63.200 0.357 0.000 0.345 491 S HN 0.524 nan 8.310 nan 0.000 0.803 492 K N 0.612 120.969 120.400 -0.072 0.000 2.209 492 K HA 0.049 4.500 4.320 0.218 0.000 0.204 492 K C 0.628 177.016 176.600 -0.354 0.000 1.048 492 K CA 1.857 57.970 56.287 -0.290 0.000 0.940 492 K CB -0.356 31.852 32.500 -0.487 0.000 0.729 492 K HN 0.681 nan 8.250 nan 0.000 0.451 493 Y N -0.047 120.250 120.300 -0.005 0.000 2.461 493 Y HA 0.256 4.937 4.550 0.218 0.000 0.277 493 Y C 0.489 176.371 175.900 -0.030 0.000 1.182 493 Y CA -0.565 57.531 58.100 -0.007 0.000 1.276 493 Y CB 0.533 39.003 38.460 0.017 0.000 1.087 493 Y HN -0.077 nan 8.280 nan 0.000 0.519 494 A N -0.378 122.440 122.820 -0.002 0.000 2.393 494 A HA 0.557 5.008 4.320 0.218 0.000 0.306 494 A C 0.257 177.712 177.584 -0.214 0.000 1.050 494 A CA -0.569 51.412 52.037 -0.094 0.000 0.724 494 A CB 1.410 20.333 19.000 -0.128 0.000 1.248 494 A HN 0.162 nan 8.150 nan 0.000 0.424 495 E N 1.001 121.140 120.200 -0.102 0.000 2.099 495 E HA 0.005 4.486 4.350 0.218 0.000 0.191 495 E C 2.005 178.570 176.600 -0.059 0.000 0.962 495 E CA 1.413 57.769 56.400 -0.073 0.000 0.826 495 E CB 0.076 29.772 29.700 -0.006 0.000 0.788 495 E HN 0.680 nan 8.360 nan 0.000 0.461 496 S N -0.581 115.150 115.700 0.051 0.000 2.422 496 S HA -0.223 4.378 4.470 0.218 0.000 0.248 496 S C 0.680 175.379 174.600 0.164 0.000 1.069 496 S CA 2.026 60.362 58.200 0.227 0.000 1.214 496 S CB -0.497 63.042 63.200 0.564 0.000 1.122 496 S HN 0.406 nan 8.310 nan 0.000 0.432 497 Y N -0.240 120.178 120.300 0.197 0.000 2.518 497 Y HA 0.817 5.498 4.550 0.218 0.000 0.332 497 Y C 0.200 176.151 175.900 0.084 0.000 1.276 497 Y CA -1.398 56.755 58.100 0.089 0.000 1.418 497 Y CB 0.411 39.003 38.460 0.219 0.000 1.527 497 Y HN 0.147 nan 8.280 nan 0.000 0.549 498 R N 0.180 120.829 120.500 0.250 0.000 2.734 498 R HA 0.736 5.207 4.340 0.218 0.000 0.271 498 R C -2.312 174.148 176.300 0.267 0.000 1.021 498 R CA -0.668 55.523 56.100 0.151 0.000 0.893 498 R CB 2.016 32.354 30.300 0.063 0.000 1.244 498 R HN 0.893 nan 8.270 nan 0.000 0.464 499 I N 1.871 122.571 120.570 0.216 0.000 2.692 499 I HA 0.326 4.627 4.170 0.218 0.000 0.293 499 I C -1.152 175.070 176.117 0.176 0.000 1.200 499 I CA -0.587 60.853 61.300 0.233 0.000 1.036 499 I CB 2.507 40.671 38.000 0.274 0.000 1.258 499 I HN 0.589 nan 8.210 nan 0.000 0.421 500 Q N 2.403 122.322 119.800 0.199 0.000 2.484 500 Q HA 0.559 5.030 4.340 0.218 0.000 0.285 500 Q C -0.526 175.548 176.000 0.123 0.000 1.097 500 Q CA -1.044 54.834 55.803 0.124 0.000 0.802 500 Q CB 2.006 30.791 28.738 0.078 0.000 1.444 500 Q HN 0.696 nan 8.270 nan 0.000 0.429 501 T N -2.053 112.534 114.554 0.055 0.000 2.813 501 T HA 0.005 4.486 4.350 0.218 0.000 0.297 501 T C 0.619 175.355 174.700 0.060 0.000 1.036 501 T CA -0.357 61.773 62.100 0.050 0.000 1.044 501 T CB 0.269 69.136 68.868 -0.001 0.000 0.993 501 T HN 0.623 nan 8.240 nan 0.000 0.535 502 Y N 2.356 122.638 120.300 -0.030 0.000 2.151 502 Y HA -0.013 4.668 4.550 0.217 0.000 0.284 502 Y C 1.710 177.524 175.900 -0.143 0.000 1.166 502 Y CA 0.948 59.008 58.100 -0.066 0.000 1.163 502 Y CB -1.128 37.274 38.460 -0.098 0.000 0.974 502 Y HN 0.883 nan 8.280 nan 0.000 0.511 503 A N 2.000 124.594 122.820 -0.377 0.000 2.524 503 A HA 0.366 4.817 4.320 0.218 0.000 0.271 503 A C -0.248 177.001 177.584 -0.558 0.000 1.097 503 A CA 0.712 52.448 52.037 -0.503 0.000 0.791 503 A CB -1.167 17.666 19.000 -0.278 0.000 1.028 503 A HN 0.649 nan 8.150 nan 0.000 0.518 504 E N 1.225 120.903 120.200 -0.872 0.000 2.271 504 E HA 0.586 5.067 4.350 0.218 0.000 0.262 504 E C -1.215 174.707 176.600 -1.130 0.000 1.352 504 E CA -0.792 54.986 56.400 -1.038 0.000 0.906 504 E CB 0.053 29.466 29.700 -0.478 0.000 1.492 504 E HN 0.425 nan 8.360 nan 0.000 0.429 901 G N 0.000 108.750 108.800 -0.084 0.000 5.446 901 G HA2 0.000 4.091 3.960 0.218 0.000 0.244 901 G HA3 0.000 4.091 3.960 0.218 0.000 0.244 901 G CA 0.000 45.000 45.100 -0.167 0.000 0.502 901 G HN 0.000 nan 8.290 nan 0.000 0.925