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 3keh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITS LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWRRQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 R N 1.170 121.602 120.500 -0.113 0.000 2.494 2 R HA 0.591 4.931 4.340 -0.000 0.000 0.305 2 R C -2.866 173.367 176.300 -0.112 0.000 0.959 2 R CA -1.803 54.238 56.100 -0.097 0.000 0.864 2 R CB 1.990 32.137 30.300 -0.255 0.000 1.159 2 R HN 0.367 nan 8.270 nan 0.000 0.446 3 P HA 0.084 nan 4.420 nan 0.000 0.293 3 P C -0.218 177.105 177.300 0.040 0.000 1.304 3 P CA -0.678 62.418 63.100 -0.007 0.000 0.767 3 P CB 0.631 32.340 31.700 0.015 0.000 1.247 4 c N 1.108 119.710 118.600 0.002 0.000 2.585 4 c HA 0.308 4.878 4.570 -0.000 0.000 0.406 4 c C 0.440 174.572 174.090 0.070 0.000 1.312 4 c CA -0.575 55.768 56.329 0.024 0.000 1.924 4 c CB -1.898 40.582 42.510 -0.050 0.000 2.578 4 c HN 0.236 nan 8.230 nan 0.000 0.580 5 I N 9.258 129.902 120.570 0.123 0.000 2.281 5 I HA 0.323 4.492 4.170 -0.000 0.000 0.293 5 I C -1.622 174.518 176.117 0.039 0.000 1.085 5 I CA -2.707 58.626 61.300 0.055 0.000 1.257 5 I CB 0.609 38.625 38.000 0.027 0.000 1.430 5 I HN 0.581 nan 8.210 nan 0.000 0.489 6 P HA 0.330 nan 4.420 nan 0.000 0.276 6 P C -0.758 176.546 177.300 0.006 0.000 1.244 6 P CA -0.713 62.397 63.100 0.017 0.000 0.801 6 P CB 1.490 33.185 31.700 -0.008 0.000 1.006 7 K N 0.619 121.032 120.400 0.021 0.000 2.615 7 K HA 0.329 4.649 4.320 -0.000 0.000 0.249 7 K C -0.681 175.873 176.600 -0.076 0.000 0.977 7 K CA -0.433 55.812 56.287 -0.069 0.000 0.833 7 K CB 1.353 33.802 32.500 -0.085 0.000 1.208 7 K HN 0.353 nan 8.250 nan 0.000 0.443 8 S N 3.009 118.621 115.700 -0.146 0.000 2.576 8 S HA 0.333 4.803 4.470 -0.000 0.000 0.276 8 S C -0.246 174.173 174.600 -0.302 0.000 1.339 8 S CA -0.100 58.038 58.200 -0.105 0.000 1.039 8 S CB 0.207 63.347 63.200 -0.099 0.000 0.902 8 S HN 0.528 nan 8.310 nan 0.000 0.516 9 F N 2.159 122.087 119.950 -0.036 0.000 2.815 9 F HA 0.377 4.904 4.527 -0.000 0.000 0.335 9 F C 1.395 177.058 175.800 -0.229 0.000 1.179 9 F CA 0.080 58.035 58.000 -0.074 0.000 1.204 9 F CB 0.625 39.629 39.000 0.007 0.000 1.050 9 F HN 0.890 nan 8.300 nan 0.000 0.510 10 G N -0.305 108.423 108.800 -0.121 0.000 2.136 10 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.242 10 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.242 10 G C -0.193 174.413 174.900 -0.489 0.000 0.989 10 G CA -0.201 44.722 45.100 -0.294 0.000 0.682 10 G HN 0.401 nan 8.290 nan 0.000 0.522 11 Y N -0.123 120.224 120.300 0.079 0.000 2.596 11 Y HA 0.491 5.041 4.550 -0.000 0.000 0.326 11 Y C 1.915 177.842 175.900 0.044 0.000 1.167 11 Y CA -0.239 57.900 58.100 0.065 0.000 1.246 11 Y CB 1.258 39.765 38.460 0.079 0.000 1.347 11 Y HN 0.212 nan 8.280 nan 0.000 0.515 12 S N -1.305 114.539 115.700 0.240 0.000 2.603 12 S HA 0.050 4.520 4.470 -0.000 0.000 0.229 12 S C 0.517 175.154 174.600 0.062 0.000 0.972 12 S CA 0.701 58.956 58.200 0.092 0.000 0.935 12 S CB -0.100 63.122 63.200 0.036 0.000 0.769 12 S HN 0.491 nan 8.310 nan 0.000 0.536 13 S N -0.586 115.203 115.700 0.148 0.000 2.843 13 S HA 0.704 5.174 4.470 -0.000 0.000 0.301 13 S C -1.182 173.518 174.600 0.167 0.000 1.206 13 S CA -0.148 58.124 58.200 0.120 0.000 0.875 13 S CB 0.944 64.260 63.200 0.193 0.000 1.248 13 S HN 0.823 nan 8.310 nan 0.000 0.555 14 V N 0.434 120.443 119.914 0.157 0.000 3.046 14 V HA 0.980 5.100 4.120 -0.000 0.000 0.316 14 V C 0.101 176.314 176.094 0.198 0.000 1.104 14 V CA -0.319 62.075 62.300 0.158 0.000 1.006 14 V CB 0.997 32.867 31.823 0.079 0.000 1.058 14 V HN 1.076 nan 8.190 nan 0.000 0.440 15 V N -0.855 119.185 119.914 0.212 0.000 3.336 15 V HA 0.759 4.878 4.120 -0.000 0.000 0.314 15 V C 0.030 176.241 176.094 0.196 0.000 1.088 15 V CA -0.478 61.957 62.300 0.226 0.000 1.033 15 V CB 1.414 33.371 31.823 0.224 0.000 1.181 15 V HN 1.120 nan 8.190 nan 0.000 0.449 16 c N 0.924 119.656 118.600 0.219 0.000 2.379 16 c HA 0.723 5.293 4.570 -0.000 0.000 0.323 16 c C 0.055 174.232 174.090 0.145 0.000 1.262 16 c CA -0.583 55.839 56.329 0.156 0.000 1.581 16 c CB 0.591 43.187 42.510 0.143 0.000 2.221 16 c HN 0.746 nan 8.230 nan 0.000 0.497 17 V N 2.846 122.830 119.914 0.117 0.000 2.383 17 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 17 V C -0.039 175.973 176.094 -0.138 0.000 1.036 17 V CA -0.160 62.171 62.300 0.052 0.000 0.889 17 V CB 0.649 32.549 31.823 0.130 0.000 0.985 17 V HN 1.062 nan 8.190 nan 0.000 0.459 18 c N 5.517 123.824 118.600 -0.488 0.000 2.441 18 c HA 0.658 5.228 4.570 -0.000 0.000 0.318 18 c C 0.398 174.042 174.090 -0.744 0.000 1.222 18 c CA -1.141 54.800 56.329 -0.648 0.000 1.474 18 c CB 0.672 42.524 42.510 -1.096 0.000 2.125 18 c HN 1.028 nan 8.230 nan 0.000 0.479 19 N N 1.563 120.055 118.700 -0.347 0.000 2.992 19 N HA 0.617 5.356 4.740 -0.000 0.000 0.338 19 N C 0.666 176.117 175.510 -0.097 0.000 1.376 19 N CA -0.315 52.605 53.050 -0.217 0.000 0.778 19 N CB 0.128 38.549 38.487 -0.109 0.000 1.232 19 N HN 0.531 nan 8.380 nan 0.000 0.581 20 A N -1.689 121.119 122.820 -0.021 0.000 2.235 20 A HA 0.078 4.398 4.320 -0.000 0.000 0.208 20 A C 1.190 178.789 177.584 0.025 0.000 1.172 20 A CA 1.429 53.480 52.037 0.024 0.000 0.786 20 A CB -1.198 17.818 19.000 0.026 0.000 0.804 20 A HN 0.826 nan 8.150 nan 0.000 0.479 21 T N -6.066 108.503 114.554 0.025 0.000 3.041 21 T HA 0.316 4.666 4.350 -0.000 0.000 0.276 21 T C -0.220 174.534 174.700 0.090 0.000 0.948 21 T CA -0.166 61.961 62.100 0.044 0.000 0.885 21 T CB -0.165 68.726 68.868 0.038 0.000 1.175 21 T HN 0.231 nan 8.240 nan 0.000 0.529 22 Y N 0.580 120.834 120.300 -0.076 0.000 2.386 22 Y HA 0.655 5.205 4.550 -0.000 0.000 0.334 22 Y C -1.306 174.515 175.900 -0.130 0.000 1.002 22 Y CA -1.625 56.421 58.100 -0.089 0.000 1.068 22 Y CB 1.809 40.212 38.460 -0.094 0.000 1.203 22 Y HN 0.363 nan 8.280 nan 0.000 0.443 23 c N 6.543 124.791 118.600 -0.587 0.000 3.086 23 c HA 0.432 5.001 4.570 -0.000 0.000 0.311 23 c C -1.321 172.384 174.090 -0.641 0.000 1.260 23 c CA -0.776 55.240 56.329 -0.522 0.000 1.426 23 c CB 1.043 43.405 42.510 -0.246 0.000 1.826 23 c HN 0.933 nan 8.230 nan 0.000 0.474 24 D N 3.012 123.150 120.400 -0.437 0.000 2.389 24 D HA 0.416 5.056 4.640 -0.000 0.000 0.247 24 D C -0.142 175.981 176.300 -0.295 0.000 1.128 24 D CA 0.285 54.076 54.000 -0.349 0.000 0.884 24 D CB 1.143 41.840 40.800 -0.172 0.000 1.194 24 D HN 0.747 nan 8.370 nan 0.000 0.441 25 S N 0.449 115.946 115.700 -0.338 0.000 2.705 25 S HA 0.702 5.171 4.470 -0.000 0.000 0.280 25 S C -1.000 173.366 174.600 -0.390 0.000 1.174 25 S CA -1.026 57.010 58.200 -0.273 0.000 0.823 25 S CB 1.050 64.180 63.200 -0.116 0.000 1.162 25 S HN 0.417 nan 8.310 nan 0.000 0.487 26 F N 0.702 120.663 119.950 0.019 0.000 2.538 26 F HA 0.533 5.060 4.527 -0.000 0.000 0.325 26 F C 0.429 176.243 175.800 0.022 0.000 1.066 26 F CA -0.695 57.331 58.000 0.042 0.000 0.946 26 F CB 1.280 40.314 39.000 0.056 0.000 1.199 26 F HN 0.489 nan 8.300 nan 0.000 0.473 27 D N 1.795 122.331 120.400 0.226 0.000 2.329 27 D HA 0.243 4.882 4.640 -0.000 0.000 0.246 27 D C -2.322 174.047 176.300 0.114 0.000 1.111 27 D CA -1.211 52.861 54.000 0.121 0.000 0.941 27 D CB 0.740 41.583 40.800 0.071 0.000 1.169 27 D HN 0.080 nan 8.370 nan 0.000 0.441 28 P HA 0.061 nan 4.420 nan 0.000 0.261 28 P C -2.276 175.030 177.300 0.010 0.000 1.173 28 P CA -0.572 62.548 63.100 0.034 0.000 0.760 28 P CB -0.343 31.366 31.700 0.014 0.000 0.783 29 P HA 0.116 nan 4.420 nan 0.000 0.272 29 P C -0.438 176.768 177.300 -0.157 0.000 1.223 29 P CA 0.149 63.259 63.100 0.016 0.000 0.784 29 P CB 0.763 32.506 31.700 0.073 0.000 0.923 30 T N 1.781 116.217 114.554 -0.196 0.000 2.940 30 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 30 T C -0.652 173.834 174.700 -0.356 0.000 1.033 30 T CA -0.157 61.639 62.100 -0.507 0.000 1.033 30 T CB 0.360 69.056 68.868 -0.288 0.000 1.079 30 T HN 0.258 nan 8.240 nan 0.000 0.496 31 F N 1.333 121.311 119.950 0.047 0.000 2.552 31 F HA 0.455 4.982 4.527 -0.000 0.000 0.369 31 F C -2.483 173.339 175.800 0.037 0.000 1.112 31 F CA -3.478 54.547 58.000 0.042 0.000 1.129 31 F CB -0.320 38.698 39.000 0.030 0.000 1.360 31 F HN 0.143 nan 8.300 nan 0.000 0.473 32 P HA 0.158 nan 4.420 nan 0.000 0.268 32 P C 0.089 177.478 177.300 0.149 0.000 1.204 32 P CA 0.002 63.175 63.100 0.123 0.000 0.768 32 P CB 1.064 32.797 31.700 0.054 0.000 0.842 33 A N 4.108 126.999 122.820 0.118 0.000 2.615 33 A HA -0.093 4.227 4.320 -0.000 0.000 0.240 33 A C 0.616 178.256 177.584 0.093 0.000 1.003 33 A CA -0.175 51.919 52.037 0.095 0.000 0.778 33 A CB -0.662 18.375 19.000 0.062 0.000 0.907 33 A HN 0.730 nan 8.150 nan 0.000 0.507 34 L N 3.235 124.514 121.223 0.093 0.000 2.706 34 L HA 0.302 4.642 4.340 -0.000 0.000 0.282 34 L C 1.292 178.205 176.870 0.071 0.000 1.219 34 L CA 2.274 57.172 54.840 0.097 0.000 0.935 34 L CB -0.307 41.799 42.059 0.078 0.000 1.204 34 L HN 1.804 nan 8.230 nan 0.000 0.491 35 G N 2.100 110.942 108.800 0.070 0.000 2.253 35 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.209 35 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.209 35 G C 0.307 175.231 174.900 0.040 0.000 0.997 35 G CA 0.024 45.147 45.100 0.037 0.000 0.640 35 G HN 0.859 nan 8.290 nan 0.000 0.496 36 T N 1.895 116.486 114.554 0.062 0.000 2.792 36 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 36 T C -0.417 174.351 174.700 0.113 0.000 0.990 36 T CA -0.244 61.864 62.100 0.014 0.000 0.960 36 T CB 1.489 70.338 68.868 -0.032 0.000 0.939 36 T HN 0.885 nan 8.240 nan 0.000 0.439 37 F N 0.582 120.581 119.950 0.081 0.000 2.432 37 F HA 0.859 5.386 4.527 -0.000 0.000 0.329 37 F C -0.104 175.779 175.800 0.139 0.000 1.076 37 F CA -1.107 56.996 58.000 0.171 0.000 1.018 37 F CB 0.935 40.025 39.000 0.150 0.000 1.201 37 F HN 0.343 nan 8.300 nan 0.000 0.489 38 S N 2.504 118.444 115.700 0.401 0.000 2.525 38 S HA 0.573 5.043 4.470 -0.000 0.000 0.290 38 S C -0.754 174.053 174.600 0.345 0.000 1.152 38 S CA -0.889 57.437 58.200 0.210 0.000 1.072 38 S CB 1.423 64.707 63.200 0.141 0.000 1.027 38 S HN 0.773 nan 8.310 nan 0.000 0.500 39 R N 1.621 122.161 120.500 0.066 0.000 2.599 39 R HA 0.445 4.784 4.340 -0.000 0.000 0.295 39 R C -1.955 174.125 176.300 -0.367 0.000 0.963 39 R CA -0.505 55.467 56.100 -0.214 0.000 0.883 39 R CB 0.856 31.029 30.300 -0.212 0.000 1.171 39 R HN 0.639 nan 8.270 nan 0.000 0.450 40 Y N 1.549 121.609 120.300 -0.399 0.000 2.335 40 Y HA 0.313 4.863 4.550 -0.000 0.000 0.338 40 Y C 0.011 175.818 175.900 -0.156 0.000 0.977 40 Y CA -0.613 57.339 58.100 -0.248 0.000 1.114 40 Y CB 1.855 40.126 38.460 -0.315 0.000 1.182 40 Y HN 0.538 nan 8.280 nan 0.000 0.463 41 E N 1.531 121.729 120.200 -0.003 0.000 2.212 41 E HA 0.715 5.065 4.350 -0.000 0.000 0.268 41 E C -1.300 175.447 176.600 0.244 0.000 0.902 41 E CA -0.575 55.809 56.400 -0.027 0.000 0.779 41 E CB 1.170 30.746 29.700 -0.207 0.000 1.172 41 E HN 0.608 nan 8.360 nan 0.000 0.409 42 S N 1.702 117.586 115.700 0.307 0.000 2.538 42 S HA 0.507 4.977 4.470 -0.000 0.000 0.288 42 S C -0.886 173.881 174.600 0.279 0.000 1.108 42 S CA -0.871 57.532 58.200 0.339 0.000 0.971 42 S CB 1.780 65.298 63.200 0.531 0.000 1.041 42 S HN 0.632 nan 8.310 nan 0.000 0.483 43 T N -0.843 113.695 114.554 -0.028 0.000 2.924 43 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 43 T C 0.970 174.987 174.700 -1.138 0.000 1.045 43 T CA -1.013 60.850 62.100 -0.395 0.000 1.015 43 T CB 1.773 70.529 68.868 -0.185 0.000 1.103 43 T HN 0.477 nan 8.240 nan 0.000 0.496 44 R N 0.905 120.443 120.500 -1.603 0.000 2.083 44 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 44 R C 2.329 178.270 176.300 -0.599 0.000 1.137 44 R CA 2.283 57.484 56.100 -1.498 0.000 0.951 44 R CB -0.919 28.686 30.300 -1.158 0.000 0.851 44 R HN 0.837 nan 8.270 nan 0.000 0.434 45 S N -1.457 114.010 115.700 -0.389 0.000 2.488 45 S HA -0.049 4.421 4.470 -0.000 0.000 0.246 45 S C 1.335 175.840 174.600 -0.159 0.000 0.992 45 S CA 1.445 59.523 58.200 -0.202 0.000 0.963 45 S CB 0.074 63.197 63.200 -0.129 0.000 0.754 45 S HN 0.671 nan 8.310 nan 0.000 0.519 46 G N 0.186 108.872 108.800 -0.191 0.000 2.813 46 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.194 46 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.194 46 G C 0.067 174.915 174.900 -0.087 0.000 1.010 46 G CA -0.515 44.519 45.100 -0.110 0.000 0.771 46 G HN 0.506 nan 8.290 nan 0.000 0.485 47 R N 0.801 121.250 120.500 -0.085 0.000 2.623 47 R HA 0.542 4.881 4.340 -0.000 0.000 0.271 47 R C -0.129 176.165 176.300 -0.010 0.000 1.043 47 R CA 0.213 56.288 56.100 -0.042 0.000 1.083 47 R CB 0.341 30.629 30.300 -0.020 0.000 0.974 47 R HN 0.017 nan 8.270 nan 0.000 0.436 48 R N 3.828 124.314 120.500 -0.024 0.000 2.576 48 R HA 0.156 4.496 4.340 -0.000 0.000 0.283 48 R C -0.472 175.872 176.300 0.074 0.000 1.493 48 R CA -0.496 55.561 56.100 -0.072 0.000 1.170 48 R CB 1.081 31.157 30.300 -0.372 0.000 1.189 48 R HN 0.795 nan 8.270 nan 0.000 0.542 49 M N 0.961 120.720 119.600 0.265 0.000 2.516 49 M HA -0.238 4.242 4.480 -0.000 0.000 0.183 49 M C -0.675 175.814 176.300 0.315 0.000 0.928 49 M CA 1.270 56.795 55.300 0.375 0.000 0.573 49 M CB -1.008 31.942 32.600 0.584 0.000 1.126 49 M HN 0.396 nan 8.290 nan 0.000 0.859 50 E N 1.132 121.401 120.200 0.115 0.000 2.146 50 E HA 0.458 4.808 4.350 -0.000 0.000 0.282 50 E C -0.509 175.976 176.600 -0.192 0.000 0.989 50 E CA -0.793 55.594 56.400 -0.022 0.000 0.799 50 E CB 1.336 31.011 29.700 -0.041 0.000 1.088 50 E HN 0.344 nan 8.360 nan 0.000 0.397 51 L N 3.697 124.740 121.223 -0.301 0.000 2.360 51 L HA 0.245 4.585 4.340 -0.000 0.000 0.276 51 L C -0.642 176.037 176.870 -0.319 0.000 1.121 51 L CA 0.516 55.028 54.840 -0.548 0.000 0.845 51 L CB 0.496 42.246 42.059 -0.514 0.000 1.143 51 L HN 0.502 nan 8.230 nan 0.000 0.452 52 S N 4.667 120.185 115.700 -0.304 0.000 2.651 52 S HA 0.885 5.355 4.470 -0.000 0.000 0.279 52 S C -0.633 173.835 174.600 -0.221 0.000 1.148 52 S CA -1.081 57.002 58.200 -0.195 0.000 0.837 52 S CB 1.720 64.848 63.200 -0.120 0.000 1.138 52 S HN 0.621 nan 8.310 nan 0.000 0.478 53 M N 0.007 119.445 119.600 -0.269 0.000 2.664 53 M HA 0.794 5.273 4.480 -0.000 0.000 0.279 53 M C -0.060 175.832 176.300 -0.681 0.000 1.275 53 M CA -0.503 54.479 55.300 -0.530 0.000 0.829 53 M CB 2.640 35.017 32.600 -0.373 0.000 1.727 53 M HN 1.106 nan 8.290 nan 0.000 0.459 54 G N 0.386 108.440 108.800 -1.244 0.000 2.561 54 G HA2 0.759 4.719 3.960 -0.000 0.000 0.310 54 G HA3 0.759 4.719 3.960 -0.000 0.000 0.310 54 G C -3.450 171.187 174.900 -0.438 0.000 1.292 54 G CA -0.705 43.977 45.100 -0.696 0.000 0.811 54 G HN 0.354 nan 8.290 nan 0.000 0.482 55 P HA 0.566 nan 4.420 nan 0.000 0.287 55 P C -0.618 176.793 177.300 0.186 0.000 1.270 55 P CA -0.579 62.558 63.100 0.061 0.000 0.844 55 P CB 1.694 33.422 31.700 0.047 0.000 1.068 56 I N 1.975 122.601 120.570 0.094 0.000 2.395 56 I HA 0.152 4.322 4.170 -0.000 0.000 0.282 56 I C 1.055 177.182 176.117 0.018 0.000 1.107 56 I CA -0.555 60.752 61.300 0.013 0.000 1.210 56 I CB 0.079 38.007 38.000 -0.121 0.000 1.456 56 I HN 0.280 nan 8.210 nan 0.000 0.504 57 Q N 3.932 123.765 119.800 0.054 0.000 2.340 57 Q HA 0.432 4.772 4.340 -0.000 0.000 0.249 57 Q C 0.657 176.723 176.000 0.110 0.000 0.957 57 Q CA -0.426 55.417 55.803 0.065 0.000 0.882 57 Q CB 1.893 30.668 28.738 0.062 0.000 1.235 57 Q HN 0.609 nan 8.270 nan 0.000 0.439 58 A N 3.130 126.012 122.820 0.103 0.000 2.208 58 A HA 0.006 4.326 4.320 -0.000 0.000 0.209 58 A C 0.215 177.896 177.584 0.160 0.000 1.161 58 A CA 0.174 52.309 52.037 0.164 0.000 0.782 58 A CB -0.363 18.698 19.000 0.101 0.000 0.816 58 A HN 0.851 nan 8.150 nan 0.000 0.477 59 N N -1.033 117.707 118.700 0.067 0.000 2.379 59 N HA 0.349 5.089 4.740 -0.000 0.000 0.260 59 N C -0.296 175.133 175.510 -0.133 0.000 1.254 59 N CA -0.206 52.831 53.050 -0.021 0.000 0.958 59 N CB 0.297 38.775 38.487 -0.015 0.000 1.208 59 N HN 0.428 nan 8.380 nan 0.000 0.532 60 H N -0.400 118.445 119.070 -0.374 0.000 2.607 60 H HA 0.139 4.695 4.556 -0.000 0.000 0.248 60 H C -0.133 175.025 175.328 -0.283 0.000 1.355 60 H CA -0.462 55.260 56.048 -0.544 0.000 1.524 60 H CB 0.270 29.430 29.762 -1.005 0.000 1.563 60 H HN 0.714 nan 8.280 nan 0.000 0.509 61 T N 0.277 114.826 114.554 -0.009 0.000 3.194 61 T HA 0.154 4.504 4.350 -0.000 0.000 0.251 61 T C 1.034 175.702 174.700 -0.053 0.000 1.132 61 T CA 0.056 62.123 62.100 -0.054 0.000 1.028 61 T CB 0.267 69.120 68.868 -0.024 0.000 0.976 61 T HN 0.477 nan 8.240 nan 0.000 0.535 62 G N 1.011 109.817 108.800 0.010 0.000 2.368 62 G HA2 0.465 4.425 3.960 -0.000 0.000 0.320 62 G HA3 0.465 4.425 3.960 -0.000 0.000 0.320 62 G C 0.382 175.220 174.900 -0.104 0.000 1.158 62 G CA -0.479 44.633 45.100 0.020 0.000 0.912 62 G HN 0.320 nan 8.290 nan 0.000 0.456 63 T N -0.149 114.355 114.554 -0.084 0.000 3.266 63 T HA 0.486 4.836 4.350 -0.000 0.000 0.278 63 T C 1.026 175.699 174.700 -0.046 0.000 1.010 63 T CA 0.287 62.321 62.100 -0.111 0.000 0.909 63 T CB 0.591 69.391 68.868 -0.114 0.000 1.122 63 T HN 0.616 nan 8.240 nan 0.000 0.536 64 G N 1.580 110.375 108.800 -0.008 0.000 2.945 64 G HA2 0.576 4.536 3.960 -0.000 0.000 0.156 64 G HA3 0.576 4.536 3.960 -0.000 0.000 0.156 64 G C -0.397 174.517 174.900 0.023 0.000 1.375 64 G CA -0.960 44.142 45.100 0.003 0.000 1.039 64 G HN 0.491 nan 8.290 nan 0.000 0.586 65 L N -0.021 121.215 121.223 0.020 0.000 2.453 65 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 65 L C -0.498 176.397 176.870 0.042 0.000 1.182 65 L CA -0.312 54.544 54.840 0.026 0.000 0.858 65 L CB 0.896 42.961 42.059 0.010 0.000 1.120 65 L HN 0.298 nan 8.230 nan 0.000 0.474 66 L N 6.028 127.283 121.223 0.054 0.000 2.341 66 L HA 0.540 4.879 4.340 -0.000 0.000 0.278 66 L C -1.288 175.595 176.870 0.021 0.000 1.005 66 L CA -0.273 54.602 54.840 0.059 0.000 0.818 66 L CB 1.463 43.593 42.059 0.119 0.000 1.259 66 L HN 0.558 nan 8.230 nan 0.000 0.418 67 L N 5.119 126.334 121.223 -0.014 0.000 2.295 67 L HA 0.430 4.769 4.340 -0.000 0.000 0.281 67 L C -0.388 176.467 176.870 -0.026 0.000 1.018 67 L CA -0.386 54.445 54.840 -0.016 0.000 0.841 67 L CB 1.419 43.460 42.059 -0.029 0.000 1.218 67 L HN 0.604 nan 8.230 nan 0.000 0.424 68 T N 4.056 118.606 114.554 -0.006 0.000 2.744 68 T HA 0.328 4.678 4.350 -0.000 0.000 0.291 68 T C -0.052 174.655 174.700 0.012 0.000 0.957 68 T CA -0.365 61.723 62.100 -0.020 0.000 1.002 68 T CB 1.506 70.367 68.868 -0.012 0.000 0.919 68 T HN 0.238 nan 8.240 nan 0.000 0.468 69 L N 3.984 125.220 121.223 0.022 0.000 2.416 69 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 69 L C 0.334 177.232 176.870 0.047 0.000 1.161 69 L CA 0.596 55.478 54.840 0.070 0.000 0.845 69 L CB 0.452 42.599 42.059 0.145 0.000 1.119 69 L HN 0.518 nan 8.230 nan 0.000 0.464 70 Q N 6.683 126.518 119.800 0.058 0.000 2.943 70 Q HA 0.247 4.586 4.340 -0.000 0.000 0.327 70 Q C -1.871 174.153 176.000 0.039 0.000 0.937 70 Q CA -1.484 54.346 55.803 0.045 0.000 0.914 70 Q CB 1.092 29.863 28.738 0.055 0.000 1.339 70 Q HN 0.554 nan 8.270 nan 0.000 0.417 71 P HA -0.175 nan 4.420 nan 0.000 0.218 71 P C 0.731 178.028 177.300 -0.004 0.000 1.146 71 P CA 1.174 64.287 63.100 0.021 0.000 0.813 71 P CB 0.538 32.252 31.700 0.023 0.000 0.778 72 E N -0.204 119.990 120.200 -0.011 0.000 2.347 72 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 72 E C 1.085 177.639 176.600 -0.077 0.000 1.008 72 E CA 0.461 56.841 56.400 -0.034 0.000 0.852 72 E CB -0.318 29.369 29.700 -0.023 0.000 0.783 72 E HN 0.482 nan 8.360 nan 0.000 0.505 73 Q N 1.705 121.456 119.800 -0.083 0.000 2.369 73 Q HA 0.057 4.397 4.340 -0.000 0.000 0.247 73 Q C -0.643 175.141 176.000 -0.360 0.000 1.083 73 Q CA 0.022 55.703 55.803 -0.204 0.000 0.905 73 Q CB 0.386 29.080 28.738 -0.073 0.000 1.305 73 Q HN -0.193 nan 8.270 nan 0.000 0.465 74 K N 3.628 123.745 120.400 -0.472 0.000 2.206 74 K HA 0.389 4.709 4.320 -0.000 0.000 0.264 74 K C -0.708 175.547 176.600 -0.575 0.000 0.967 74 K CA -0.150 55.915 56.287 -0.370 0.000 0.844 74 K CB 1.155 33.557 32.500 -0.163 0.000 1.099 74 K HN 0.358 nan 8.250 nan 0.000 0.441 75 F N 0.331 120.309 119.950 0.048 0.000 3.064 75 F HA 0.170 4.697 4.527 -0.000 0.000 0.322 75 F C 1.121 176.969 175.800 0.080 0.000 1.463 75 F CA -0.797 57.247 58.000 0.073 0.000 1.044 75 F CB 0.014 39.039 39.000 0.041 0.000 1.743 75 F HN 0.356 nan 8.300 nan 0.000 0.423 76 Q N 2.100 122.095 119.800 0.326 0.000 2.524 76 Q HA 0.183 4.523 4.340 -0.000 0.000 0.246 76 Q C -1.340 174.747 176.000 0.146 0.000 1.063 76 Q CA 0.099 56.024 55.803 0.204 0.000 0.945 76 Q CB 0.711 29.559 28.738 0.183 0.000 1.292 76 Q HN 0.529 nan 8.270 nan 0.000 0.518 77 K N 0.564 121.032 120.400 0.115 0.000 2.164 77 K HA 0.464 4.784 4.320 -0.000 0.000 0.258 77 K C -1.003 175.638 176.600 0.069 0.000 0.951 77 K CA -0.824 55.513 56.287 0.083 0.000 0.844 77 K CB 2.101 34.643 32.500 0.070 0.000 1.099 77 K HN 0.418 nan 8.250 nan 0.000 0.435 78 V N 3.970 123.910 119.914 0.043 0.000 2.461 78 V HA 0.020 4.140 4.120 -0.000 0.000 0.275 78 V C 1.067 177.144 176.094 -0.029 0.000 1.047 78 V CA 0.026 62.333 62.300 0.010 0.000 0.955 78 V CB 1.303 33.144 31.823 0.029 0.000 0.988 78 V HN 0.712 nan 8.190 nan 0.000 0.471 79 K N 4.185 124.555 120.400 -0.051 0.000 2.031 79 K HA 0.241 4.561 4.320 -0.000 0.000 0.205 79 K C 0.725 177.211 176.600 -0.189 0.000 1.049 79 K CA 1.601 57.807 56.287 -0.134 0.000 0.939 79 K CB -0.328 32.106 32.500 -0.109 0.000 0.717 79 K HN 1.024 nan 8.250 nan 0.000 0.438 80 G N -2.279 106.372 108.800 -0.248 0.000 2.340 80 G HA2 0.210 4.169 3.960 -0.000 0.000 0.282 80 G HA3 0.210 4.169 3.960 -0.000 0.000 0.282 80 G C -1.506 173.084 174.900 -0.517 0.000 1.312 80 G CA -0.766 44.201 45.100 -0.222 0.000 0.942 80 G HN 0.016 nan 8.290 nan 0.000 0.495 81 F N 0.154 120.044 119.950 -0.100 0.000 2.565 81 F HA 0.839 5.366 4.527 -0.000 0.000 0.313 81 F C 0.859 176.400 175.800 -0.432 0.000 1.091 81 F CA 0.512 58.396 58.000 -0.193 0.000 0.915 81 F CB 2.368 41.284 39.000 -0.139 0.000 1.208 81 F HN 1.136 nan 8.300 nan 0.000 0.453 82 G N 0.120 108.628 108.800 -0.486 0.000 2.604 82 G HA2 0.679 4.639 3.960 -0.000 0.000 0.242 82 G HA3 0.679 4.639 3.960 -0.000 0.000 0.242 82 G C -1.093 173.331 174.900 -0.793 0.000 1.208 82 G CA -0.161 44.344 45.100 -0.991 0.000 0.912 82 G HN 1.066 nan 8.290 nan 0.000 0.502 83 G N -1.766 106.804 108.800 -0.383 0.000 2.559 83 G HA2 0.702 4.662 3.960 -0.000 0.000 0.291 83 G HA3 0.702 4.662 3.960 -0.000 0.000 0.291 83 G C -1.189 173.714 174.900 0.005 0.000 1.424 83 G CA 0.480 45.495 45.100 -0.143 0.000 0.786 83 G HN 1.670 nan 8.290 nan 0.000 0.485 84 A N -0.093 122.768 122.820 0.069 0.000 2.301 84 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 84 A C 0.124 177.714 177.584 0.010 0.000 1.185 84 A CA -0.531 51.580 52.037 0.123 0.000 0.830 84 A CB 1.126 20.326 19.000 0.333 0.000 1.112 84 A HN 0.845 nan 8.150 nan 0.000 0.508 85 M N 3.878 123.522 119.600 0.074 0.000 3.561 85 M HA 0.185 4.664 4.480 -0.000 0.000 0.230 85 M C 0.643 176.959 176.300 0.025 0.000 1.387 85 M CA -0.392 54.942 55.300 0.056 0.000 1.570 85 M CB -1.118 31.553 32.600 0.119 0.000 1.057 85 M HN 0.739 nan 8.290 nan 0.000 0.607 86 T N -1.633 112.858 114.554 -0.105 0.000 2.868 86 T HA 0.226 4.575 4.350 -0.000 0.000 0.292 86 T C 0.894 175.565 174.700 -0.048 0.000 1.028 86 T CA -0.663 61.354 62.100 -0.139 0.000 1.059 86 T CB 0.747 69.363 68.868 -0.419 0.000 0.991 86 T HN 0.442 nan 8.240 nan 0.000 0.531 87 D N 1.406 121.815 120.400 0.015 0.000 2.126 87 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 87 D C 2.399 178.721 176.300 0.037 0.000 1.001 87 D CA 2.084 56.122 54.000 0.063 0.000 0.841 87 D CB -1.007 39.863 40.800 0.116 0.000 0.949 87 D HN 0.774 nan 8.370 nan 0.000 0.446 88 A N 1.148 123.993 122.820 0.042 0.000 1.881 88 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 88 A C 2.369 179.938 177.584 -0.026 0.000 1.215 88 A CA 3.492 55.557 52.037 0.047 0.000 0.648 88 A CB -1.246 17.845 19.000 0.151 0.000 0.832 88 A HN 0.299 nan 8.150 nan 0.000 0.455 89 A N -0.654 122.106 122.820 -0.099 0.000 1.865 89 A HA 0.110 4.429 4.320 -0.000 0.000 0.217 89 A C 2.604 180.170 177.584 -0.030 0.000 1.191 89 A CA 2.786 54.770 52.037 -0.088 0.000 0.623 89 A CB -1.317 17.611 19.000 -0.120 0.000 0.826 89 A HN 1.355 nan 8.150 nan 0.000 0.444 90 A N -0.160 122.655 122.820 -0.008 0.000 1.873 90 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 90 A C 2.199 179.787 177.584 0.006 0.000 1.193 90 A CA 1.791 53.834 52.037 0.011 0.000 0.629 90 A CB -0.889 18.129 19.000 0.029 0.000 0.826 90 A HN 0.506 nan 8.150 nan 0.000 0.447 91 L N -0.247 120.983 121.223 0.012 0.000 1.956 91 L HA -0.294 4.046 4.340 -0.000 0.000 0.216 91 L C 2.429 179.302 176.870 0.005 0.000 1.073 91 L CA 1.794 56.641 54.840 0.013 0.000 0.762 91 L CB -0.954 41.120 42.059 0.025 0.000 0.889 91 L HN 0.389 nan 8.230 nan 0.000 0.433 92 N N 0.131 118.831 118.700 0.000 0.000 2.184 92 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 92 N C 1.867 177.361 175.510 -0.026 0.000 1.011 92 N CA 1.631 54.677 53.050 -0.007 0.000 0.867 92 N CB -0.291 38.189 38.487 -0.012 0.000 0.993 92 N HN 0.415 nan 8.380 nan 0.000 0.433 93 I N 0.573 121.122 120.570 -0.035 0.000 2.286 93 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 93 I C 1.738 177.833 176.117 -0.038 0.000 1.104 93 I CA 0.732 61.995 61.300 -0.061 0.000 1.397 93 I CB -0.111 37.860 38.000 -0.049 0.000 1.072 93 I HN -0.004 nan 8.210 nan 0.000 0.417 94 L N 0.481 121.695 121.223 -0.016 0.000 2.478 94 L HA 0.013 4.353 4.340 -0.000 0.000 0.223 94 L C 2.704 179.574 176.870 0.000 0.000 1.140 94 L CA 0.520 55.356 54.840 -0.006 0.000 0.842 94 L CB -0.722 41.337 42.059 -0.000 0.000 0.953 94 L HN 0.161 nan 8.230 nan 0.000 0.452 95 A N 0.776 123.597 122.820 0.001 0.000 1.869 95 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 95 A C 1.293 178.885 177.584 0.012 0.000 1.203 95 A CA 1.086 53.129 52.037 0.009 0.000 0.638 95 A CB -0.956 18.052 19.000 0.013 0.000 0.831 95 A HN 0.278 nan 8.150 nan 0.000 0.450 96 L N 1.252 122.481 121.223 0.010 0.000 2.529 96 L HA 0.046 4.385 4.340 -0.000 0.000 0.287 96 L C 1.006 177.890 176.870 0.023 0.000 1.241 96 L CA -0.086 54.770 54.840 0.026 0.000 0.857 96 L CB 0.081 42.158 42.059 0.030 0.000 1.113 96 L HN 0.509 nan 8.230 nan 0.000 0.504 97 S N 1.752 117.471 115.700 0.031 0.000 2.568 97 S HA 0.111 4.581 4.470 -0.000 0.000 0.282 97 S C -1.792 172.825 174.600 0.028 0.000 1.338 97 S CA -1.176 57.040 58.200 0.026 0.000 1.045 97 S CB 0.763 63.979 63.200 0.026 0.000 0.873 97 S HN 0.431 nan 8.310 nan 0.000 0.516 98 P HA -0.096 nan 4.420 nan 0.000 0.216 98 P C -1.501 175.815 177.300 0.027 0.000 1.154 98 P CA 1.509 64.621 63.100 0.020 0.000 0.865 98 P CB -1.208 30.501 31.700 0.015 0.000 0.789 99 P HA -0.113 nan 4.420 nan 0.000 0.217 99 P C 1.421 178.759 177.300 0.063 0.000 1.150 99 P CA 1.844 64.967 63.100 0.038 0.000 0.832 99 P CB -0.622 31.097 31.700 0.031 0.000 0.787 100 A N -0.169 122.700 122.820 0.082 0.000 1.898 100 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 100 A C 2.234 179.896 177.584 0.130 0.000 1.181 100 A CA 1.514 53.653 52.037 0.169 0.000 0.620 100 A CB -1.361 17.751 19.000 0.186 0.000 0.819 100 A HN 0.175 nan 8.150 nan 0.000 0.442 101 Q N -0.332 119.490 119.800 0.037 0.000 2.152 101 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 101 Q C 1.655 177.647 176.000 -0.013 0.000 0.985 101 Q CA 1.586 57.375 55.803 -0.024 0.000 0.863 101 Q CB -0.188 28.546 28.738 -0.007 0.000 0.904 101 Q HN 0.633 nan 8.270 nan 0.000 0.422 102 N N 0.051 118.766 118.700 0.026 0.000 2.251 102 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 102 N C 1.751 177.291 175.510 0.049 0.000 1.019 102 N CA 0.660 53.732 53.050 0.037 0.000 0.862 102 N CB -0.056 38.452 38.487 0.036 0.000 0.992 102 N HN 0.196 nan 8.380 nan 0.000 0.429 103 L N 0.809 122.078 121.223 0.077 0.000 2.127 103 L HA -0.113 4.226 4.340 -0.000 0.000 0.211 103 L C 2.289 179.229 176.870 0.116 0.000 1.089 103 L CA 0.750 55.656 54.840 0.110 0.000 0.757 103 L CB -0.352 41.796 42.059 0.149 0.000 0.899 103 L HN 0.167 nan 8.230 nan 0.000 0.434 104 L N -0.308 120.900 121.223 -0.025 0.000 2.023 104 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 104 L C 2.502 179.277 176.870 -0.158 0.000 1.073 104 L CA 1.175 55.787 54.840 -0.380 0.000 0.745 104 L CB -0.031 41.496 42.059 -0.888 0.000 0.900 104 L HN 0.110 nan 8.230 nan 0.000 0.435 105 L N -0.145 121.080 121.223 0.003 0.000 1.989 105 L HA -0.266 4.073 4.340 -0.000 0.000 0.211 105 L C 2.643 179.655 176.870 0.237 0.000 1.071 105 L CA 1.669 56.638 54.840 0.216 0.000 0.749 105 L CB -0.764 41.423 42.059 0.213 0.000 0.890 105 L HN 0.179 nan 8.230 nan 0.000 0.431 106 K N -0.147 120.337 120.400 0.140 0.000 2.077 106 K HA -0.225 4.095 4.320 -0.000 0.000 0.213 106 K C 2.337 178.987 176.600 0.084 0.000 1.051 106 K CA 1.920 58.279 56.287 0.120 0.000 0.929 106 K CB -0.347 32.199 32.500 0.077 0.000 0.715 106 K HN 0.148 nan 8.250 nan 0.000 0.451 107 S N -0.095 115.616 115.700 0.018 0.000 2.365 107 S HA -0.184 4.285 4.470 -0.000 0.000 0.225 107 S C 1.794 176.386 174.600 -0.014 0.000 1.039 107 S CA 1.415 59.606 58.200 -0.016 0.000 1.033 107 S CB -0.296 62.787 63.200 -0.195 0.000 0.887 107 S HN 0.334 nan 8.310 nan 0.000 0.447 108 Y N -1.123 119.071 120.300 -0.176 0.000 2.206 108 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 108 Y C 1.783 177.240 175.900 -0.738 0.000 1.123 108 Y CA 0.857 58.548 58.100 -0.682 0.000 1.142 108 Y CB 0.008 37.898 38.460 -0.950 0.000 1.006 108 Y HN 0.233 nan 8.280 nan 0.000 0.518 109 F N -1.545 118.452 119.950 0.079 0.000 2.622 109 F HA 0.079 4.606 4.527 -0.000 0.000 0.288 109 F C 1.521 177.344 175.800 0.039 0.000 1.120 109 F CA -0.117 57.927 58.000 0.074 0.000 1.423 109 F CB -0.062 38.990 39.000 0.088 0.000 1.127 109 F HN -0.236 nan 8.300 nan 0.000 0.588 110 S N 0.458 116.273 115.700 0.193 0.000 2.624 110 S HA 0.005 4.475 4.470 -0.000 0.000 0.263 110 S C 1.298 175.934 174.600 0.060 0.000 1.287 110 S CA -0.327 57.946 58.200 0.121 0.000 0.990 110 S CB 1.201 64.466 63.200 0.108 0.000 0.950 110 S HN 0.418 nan 8.310 nan 0.000 0.561 111 E N 0.543 120.771 120.200 0.046 0.000 2.208 111 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 111 E C 1.415 178.044 176.600 0.048 0.000 0.988 111 E CA 0.991 57.397 56.400 0.010 0.000 0.828 111 E CB -0.193 29.521 29.700 0.024 0.000 0.763 111 E HN 0.855 nan 8.360 nan 0.000 0.478 112 E N 0.142 120.403 120.200 0.101 0.000 2.409 112 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 112 E C 0.921 177.695 176.600 0.291 0.000 1.024 112 E CA 0.488 56.995 56.400 0.178 0.000 0.861 112 E CB 0.288 30.050 29.700 0.103 0.000 0.788 112 E HN 0.291 nan 8.360 nan 0.000 0.521 113 G N 1.007 109.915 108.800 0.181 0.000 3.099 113 G HA2 0.387 4.347 3.960 -0.000 0.000 0.151 113 G HA3 0.387 4.347 3.960 -0.000 0.000 0.151 113 G C 0.642 175.523 174.900 -0.031 0.000 1.265 113 G CA -0.377 44.829 45.100 0.176 0.000 0.981 113 G HN 0.193 nan 8.290 nan 0.000 0.601 114 I N -3.195 117.276 120.570 -0.165 0.000 4.154 114 I HA 0.528 4.698 4.170 -0.000 0.000 0.334 114 I C 1.117 177.056 176.117 -0.297 0.000 1.371 114 I CA 0.345 61.419 61.300 -0.378 0.000 1.110 114 I CB 0.891 38.589 38.000 -0.504 0.000 1.085 114 I HN 0.901 nan 8.210 nan 0.000 0.398 115 G N 1.231 109.933 108.800 -0.163 0.000 2.160 115 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 115 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 115 G C 0.033 175.008 174.900 0.125 0.000 1.022 115 G CA -0.199 44.879 45.100 -0.036 0.000 0.741 115 G HN 0.590 nan 8.290 nan 0.000 0.508 116 Y N 0.568 120.805 120.300 -0.105 0.000 2.904 116 Y HA -0.033 4.517 4.550 -0.000 0.000 0.336 116 Y C 1.663 177.648 175.900 0.142 0.000 1.263 116 Y CA 0.705 58.763 58.100 -0.070 0.000 1.547 116 Y CB 0.477 38.690 38.460 -0.413 0.000 1.272 116 Y HN 0.483 nan 8.280 nan 0.000 0.596 117 N N 3.238 122.074 118.700 0.227 0.000 2.241 117 N HA 0.209 4.949 4.740 -0.000 0.000 0.238 117 N C -0.902 174.655 175.510 0.078 0.000 1.244 117 N CA 0.130 53.273 53.050 0.155 0.000 0.880 117 N CB 0.399 38.925 38.487 0.065 0.000 1.179 117 N HN 0.476 nan 8.380 nan 0.000 0.513 118 I N 0.801 121.421 120.570 0.083 0.000 2.686 118 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 118 I C -1.018 175.170 176.117 0.119 0.000 1.114 118 I CA -0.890 60.444 61.300 0.057 0.000 1.038 118 I CB 2.481 40.495 38.000 0.023 0.000 1.238 118 I HN -0.174 nan 8.210 nan 0.000 0.420 119 I N 5.019 125.675 120.570 0.143 0.000 2.468 119 I HA 0.379 4.549 4.170 -0.000 0.000 0.285 119 I C -0.189 176.039 176.117 0.185 0.000 1.039 119 I CA -0.475 60.925 61.300 0.166 0.000 1.074 119 I CB 1.863 39.967 38.000 0.173 0.000 1.228 119 I HN 0.509 nan 8.210 nan 0.000 0.436 120 R N 5.478 126.100 120.500 0.203 0.000 2.390 120 R HA 0.596 4.936 4.340 -0.000 0.000 0.291 120 R C -1.394 175.077 176.300 0.285 0.000 1.070 120 R CA -0.224 56.034 56.100 0.264 0.000 1.014 120 R CB 1.068 31.528 30.300 0.267 0.000 1.007 120 R HN 0.450 nan 8.270 nan 0.000 0.466 121 V N 7.856 127.967 119.914 0.329 0.000 2.376 121 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 121 V C -2.227 174.030 176.094 0.272 0.000 1.015 121 V CA -2.150 60.344 62.300 0.324 0.000 0.834 121 V CB 1.751 33.832 31.823 0.431 0.000 1.001 121 V HN 0.859 nan 8.190 nan 0.000 0.428 122 P HA 0.278 nan 4.420 nan 0.000 0.271 122 P C -0.346 177.067 177.300 0.189 0.000 1.216 122 P CA -0.134 63.142 63.100 0.293 0.000 0.776 122 P CB 0.454 32.193 31.700 0.065 0.000 0.881 123 M N 2.993 122.651 119.600 0.097 0.000 2.664 123 M HA 0.502 4.982 4.480 -0.000 0.000 0.332 123 M C 0.376 176.678 176.300 0.005 0.000 1.354 123 M CA 0.158 55.465 55.300 0.012 0.000 1.399 123 M CB -0.628 31.741 32.600 -0.386 0.000 1.224 123 M HN 0.556 nan 8.290 nan 0.000 0.479 124 A N 0.893 123.678 122.820 -0.059 0.000 6.272 124 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 124 A C 0.324 177.595 177.584 -0.521 0.000 2.432 124 A CA -0.128 51.594 52.037 -0.525 0.000 0.689 124 A CB -1.640 16.811 19.000 -0.914 0.000 0.809 124 A HN 0.975 nan 8.150 nan 0.000 0.342 125 S N -0.334 114.728 115.700 -1.063 0.000 2.554 125 S HA 0.415 4.885 4.470 -0.000 0.000 0.290 125 S C 0.749 175.165 174.600 -0.305 0.000 1.309 125 S CA 0.850 58.635 58.200 -0.692 0.000 1.047 125 S CB -0.433 62.325 63.200 -0.737 0.000 0.828 125 S HN 2.613 nan 8.310 nan 0.000 0.509 126 C N 1.576 120.728 119.300 -0.246 0.000 3.295 126 C HA 0.658 5.118 4.460 -0.000 0.000 0.370 126 C C 1.411 176.419 174.990 0.030 0.000 1.974 126 C CA 0.029 58.825 59.018 -0.371 0.000 1.282 126 C CB 0.662 27.623 27.740 -1.297 0.000 2.380 126 C HN 0.877 nan 8.230 nan 0.000 0.443 127 D N 0.621 121.030 120.400 0.014 0.000 2.218 127 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 127 D C 0.636 176.868 176.300 -0.114 0.000 0.976 127 D CA 1.253 55.240 54.000 -0.023 0.000 0.853 127 D CB -0.441 40.169 40.800 -0.316 0.000 0.939 127 D HN 0.596 nan 8.370 nan 0.000 0.481 128 F N 1.264 121.189 119.950 -0.041 0.000 2.871 128 F HA 0.294 4.821 4.527 -0.000 0.000 0.317 128 F C 0.342 176.114 175.800 -0.047 0.000 1.193 128 F CA -0.160 57.778 58.000 -0.103 0.000 1.311 128 F CB 0.136 38.935 39.000 -0.336 0.000 1.380 128 F HN -0.237 nan 8.300 nan 0.000 0.557 129 S N 0.127 115.928 115.700 0.168 0.000 2.661 129 S HA 0.457 4.927 4.470 -0.000 0.000 0.285 129 S C 0.650 175.361 174.600 0.185 0.000 1.138 129 S CA -0.740 57.561 58.200 0.168 0.000 0.855 129 S CB 1.813 65.099 63.200 0.145 0.000 1.136 129 S HN 0.368 nan 8.310 nan 0.000 0.484 130 I N -0.926 119.721 120.570 0.129 0.000 3.883 130 I HA 0.435 4.605 4.170 -0.000 0.000 0.326 130 I C 0.369 176.490 176.117 0.007 0.000 1.283 130 I CA -0.189 61.164 61.300 0.089 0.000 1.161 130 I CB -0.146 37.891 38.000 0.062 0.000 1.012 130 I HN 0.532 nan 8.210 nan 0.000 0.421 131 R N 0.600 121.071 120.500 -0.048 0.000 2.709 131 R HA 0.320 4.660 4.340 -0.000 0.000 0.270 131 R C -1.201 174.967 176.300 -0.220 0.000 1.038 131 R CA -0.284 55.712 56.100 -0.173 0.000 0.872 131 R CB 0.499 30.772 30.300 -0.045 0.000 1.259 131 R HN 0.091 nan 8.270 nan 0.000 0.473 132 T N 0.050 114.370 114.554 -0.390 0.000 2.811 132 T HA 0.491 4.841 4.350 -0.000 0.000 0.309 132 T C -0.415 174.221 174.700 -0.106 0.000 1.005 132 T CA -0.492 61.382 62.100 -0.376 0.000 0.955 132 T CB -0.299 68.244 68.868 -0.542 0.000 0.970 132 T HN 0.515 nan 8.240 nan 0.000 0.496 133 Y N 0.537 120.738 120.300 -0.166 0.000 2.576 133 Y HA 0.845 5.395 4.550 -0.000 0.000 0.346 133 Y C -0.025 175.796 175.900 -0.131 0.000 1.018 133 Y CA -1.198 56.830 58.100 -0.119 0.000 1.050 133 Y CB 1.436 39.839 38.460 -0.094 0.000 1.280 133 Y HN 0.674 nan 8.280 nan 0.000 0.474 134 T N -2.247 112.286 114.554 -0.036 0.000 2.807 134 T HA 0.387 4.737 4.350 -0.000 0.000 0.277 134 T C -0.471 174.245 174.700 0.027 0.000 1.006 134 T CA -0.709 61.321 62.100 -0.117 0.000 1.006 134 T CB 0.805 69.632 68.868 -0.067 0.000 1.274 134 T HN 0.743 nan 8.240 nan 0.000 0.569 135 Y N 0.003 120.453 120.300 0.249 0.000 2.471 135 Y HA 0.553 5.103 4.550 -0.000 0.000 0.286 135 Y C 1.247 177.063 175.900 -0.140 0.000 1.188 135 Y CA -0.345 57.673 58.100 -0.136 0.000 1.286 135 Y CB 0.365 38.338 38.460 -0.811 0.000 1.072 135 Y HN 0.829 nan 8.280 nan 0.000 0.517 136 A N -0.111 122.877 122.820 0.280 0.000 2.969 136 A HA 0.257 4.577 4.320 -0.000 0.000 0.303 136 A C -0.451 177.347 177.584 0.357 0.000 1.198 136 A CA -0.522 51.713 52.037 0.329 0.000 0.819 136 A CB -0.015 19.288 19.000 0.504 0.000 1.385 136 A HN 0.174 nan 8.150 nan 0.000 0.479 137 D N 0.712 121.277 120.400 0.276 0.000 2.354 137 D HA 0.032 4.672 4.640 -0.000 0.000 0.209 137 D C 0.421 176.905 176.300 0.306 0.000 1.015 137 D CA 0.885 55.050 54.000 0.276 0.000 0.867 137 D CB 0.489 41.382 40.800 0.155 0.000 0.933 137 D HN 0.516 nan 8.370 nan 0.000 0.520 138 T N 3.846 118.539 114.554 0.232 0.000 2.871 138 T HA 0.105 4.455 4.350 -0.000 0.000 0.296 138 T C -2.320 172.325 174.700 -0.093 0.000 0.998 138 T CA -0.826 61.328 62.100 0.090 0.000 1.162 138 T CB 1.095 70.010 68.868 0.078 0.000 0.947 138 T HN 0.039 nan 8.240 nan 0.000 0.536 139 P HA 0.239 nan 4.420 nan 0.000 0.276 139 P C 0.001 176.596 177.300 -1.174 0.000 1.244 139 P CA -0.394 62.111 63.100 -0.991 0.000 0.801 139 P CB 0.343 31.774 31.700 -0.448 0.000 1.006 140 D N -1.278 118.060 120.400 -1.770 0.000 2.733 140 D HA -0.212 4.428 4.640 -0.000 0.000 0.232 140 D C -0.176 175.610 176.300 -0.857 0.000 1.161 140 D CA 1.213 54.514 54.000 -1.166 0.000 0.653 140 D CB -1.610 38.999 40.800 -0.318 0.000 1.052 140 D HN 0.468 nan 8.370 nan 0.000 0.424 141 D N -0.748 118.964 120.400 -1.146 0.000 2.564 141 D HA 0.162 4.802 4.640 -0.000 0.000 0.226 141 D C 0.673 176.931 176.300 -0.070 0.000 1.149 141 D CA -0.514 53.283 54.000 -0.340 0.000 0.994 141 D CB -0.630 40.123 40.800 -0.078 0.000 1.029 141 D HN 0.097 nan 8.370 nan 0.000 0.517 142 F N 0.384 120.374 119.950 0.067 0.000 2.512 142 F HA 0.020 4.546 4.527 -0.000 0.000 0.296 142 F C 2.067 177.949 175.800 0.136 0.000 1.110 142 F CA 0.391 58.516 58.000 0.209 0.000 1.446 142 F CB 0.480 39.553 39.000 0.122 0.000 1.092 142 F HN 0.238 nan 8.300 nan 0.000 0.554 143 Q N 0.147 120.029 119.800 0.136 0.000 2.247 143 Q HA 0.249 4.589 4.340 -0.000 0.000 0.204 143 Q C 0.245 176.130 176.000 -0.192 0.000 0.872 143 Q CA 0.051 55.829 55.803 -0.040 0.000 0.951 143 Q CB 0.240 28.909 28.738 -0.116 0.000 1.099 143 Q HN 0.410 nan 8.270 nan 0.000 0.501 144 L N 1.038 122.228 121.223 -0.055 0.000 3.571 144 L HA -0.272 4.068 4.340 -0.000 0.000 0.630 144 L C 0.377 177.291 176.870 0.072 0.000 1.265 144 L CA 0.140 55.050 54.840 0.116 0.000 0.998 144 L CB -1.934 40.273 42.059 0.246 0.000 1.574 144 L HN 0.385 nan 8.230 nan 0.000 0.867 145 H N -1.185 118.022 119.070 0.228 0.000 2.516 145 H HA 0.123 4.679 4.556 -0.000 0.000 0.284 145 H C 1.559 177.008 175.328 0.202 0.000 0.999 145 H CA 0.576 56.735 56.048 0.184 0.000 1.303 145 H CB 0.291 30.130 29.762 0.129 0.000 1.452 145 H HN 0.460 nan 8.280 nan 0.000 0.530 146 N N 0.886 119.775 118.700 0.315 0.000 2.434 146 N HA -0.039 4.701 4.740 -0.000 0.000 0.196 146 N C -0.488 175.186 175.510 0.273 0.000 1.183 146 N CA -0.022 53.178 53.050 0.249 0.000 0.849 146 N CB -0.309 38.291 38.487 0.188 0.000 0.992 146 N HN 0.200 nan 8.380 nan 0.000 0.460 147 F N 2.323 122.401 119.950 0.214 0.000 2.546 147 F HA -0.006 4.520 4.527 -0.000 0.000 0.388 147 F C 0.668 176.561 175.800 0.154 0.000 1.051 147 F CA -0.219 57.910 58.000 0.214 0.000 1.130 147 F CB 0.160 39.267 39.000 0.177 0.000 1.044 147 F HN -0.056 nan 8.300 nan 0.000 0.553 148 S N 5.850 121.468 115.700 -0.136 0.000 2.661 148 S HA 0.731 5.201 4.470 -0.000 0.000 0.285 148 S C -1.118 173.393 174.600 -0.148 0.000 1.138 148 S CA -1.200 56.986 58.200 -0.023 0.000 0.855 148 S CB 1.911 65.138 63.200 0.045 0.000 1.136 148 S HN 0.557 nan 8.310 nan 0.000 0.484 149 L N 1.629 122.819 121.223 -0.054 0.000 2.305 149 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 149 L C -2.497 174.382 176.870 0.014 0.000 1.013 149 L CA -2.034 52.773 54.840 -0.054 0.000 0.819 149 L CB 1.570 43.550 42.059 -0.132 0.000 1.227 149 L HN 0.492 nan 8.230 nan 0.000 0.417 150 P HA 0.091 nan 4.420 nan 0.000 0.274 150 P C 0.640 177.899 177.300 -0.069 0.000 1.246 150 P CA -0.542 62.525 63.100 -0.056 0.000 0.795 150 P CB 0.784 32.342 31.700 -0.237 0.000 1.006 151 E N 0.355 120.501 120.200 -0.090 0.000 2.200 151 E HA -0.373 3.977 4.350 -0.000 0.000 0.211 151 E C 1.410 177.969 176.600 -0.069 0.000 1.048 151 E CA 1.948 58.303 56.400 -0.076 0.000 0.851 151 E CB -0.068 29.583 29.700 -0.082 0.000 0.747 151 E HN 0.451 nan 8.360 nan 0.000 0.462 152 E N 0.164 120.306 120.200 -0.096 0.000 2.049 152 E HA -0.214 4.135 4.350 -0.000 0.000 0.198 152 E C 1.718 178.346 176.600 0.047 0.000 1.007 152 E CA 2.058 58.442 56.400 -0.028 0.000 0.809 152 E CB -0.044 29.630 29.700 -0.044 0.000 0.749 152 E HN 0.363 nan 8.360 nan 0.000 0.450 153 D N -1.378 119.066 120.400 0.075 0.000 2.120 153 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 153 D C 2.059 178.275 176.300 -0.140 0.000 0.972 153 D CA 1.991 56.020 54.000 0.048 0.000 0.837 153 D CB -0.302 40.562 40.800 0.107 0.000 0.989 153 D HN 0.283 nan 8.370 nan 0.000 0.469 154 T N -1.291 113.169 114.554 -0.158 0.000 2.788 154 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 154 T C 1.782 176.409 174.700 -0.121 0.000 1.044 154 T CA 1.239 63.220 62.100 -0.198 0.000 1.139 154 T CB -0.060 68.747 68.868 -0.102 0.000 0.867 154 T HN 0.063 nan 8.240 nan 0.000 0.454 155 K N -0.016 120.342 120.400 -0.070 0.000 2.365 155 K HA 0.337 4.657 4.320 -0.000 0.000 0.195 155 K C 1.879 178.463 176.600 -0.028 0.000 1.079 155 K CA 0.028 56.291 56.287 -0.041 0.000 0.979 155 K CB 0.201 32.684 32.500 -0.028 0.000 0.929 155 K HN 0.349 nan 8.250 nan 0.000 0.523 156 L N -0.095 121.115 121.223 -0.021 0.000 2.379 156 L HA 0.177 4.517 4.340 -0.000 0.000 0.190 156 L C 2.102 178.979 176.870 0.012 0.000 1.111 156 L CA 0.237 55.078 54.840 0.003 0.000 0.820 156 L CB -0.369 41.701 42.059 0.019 0.000 1.046 156 L HN -0.107 nan 8.230 nan 0.000 0.485 157 K N 0.765 121.186 120.400 0.036 0.000 2.002 157 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 157 K C 2.059 178.663 176.600 0.007 0.000 1.048 157 K CA 1.500 57.830 56.287 0.072 0.000 0.930 157 K CB -0.135 32.475 32.500 0.184 0.000 0.714 157 K HN 0.144 nan 8.250 nan 0.000 0.438 158 I N 0.818 121.336 120.570 -0.086 0.000 2.163 158 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 158 I C -0.982 175.015 176.117 -0.200 0.000 1.081 158 I CA 1.034 62.195 61.300 -0.232 0.000 1.353 158 I CB -0.962 36.765 38.000 -0.454 0.000 1.054 158 I HN 0.089 nan 8.210 nan 0.000 0.407 159 P HA -0.113 nan 4.420 nan 0.000 0.220 159 P C 1.897 179.215 177.300 0.031 0.000 1.148 159 P CA 1.295 64.429 63.100 0.057 0.000 0.803 159 P CB 0.037 31.763 31.700 0.043 0.000 0.782 160 L N -1.315 119.903 121.223 -0.009 0.000 2.072 160 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 160 L C 2.396 179.237 176.870 -0.048 0.000 1.079 160 L CA 1.222 56.058 54.840 -0.006 0.000 0.752 160 L CB -0.734 41.333 42.059 0.013 0.000 0.906 160 L HN -0.103 nan 8.230 nan 0.000 0.436 161 I N -1.036 119.483 120.570 -0.084 0.000 2.208 161 I HA -0.340 3.829 4.170 -0.000 0.000 0.245 161 I C 2.644 178.658 176.117 -0.171 0.000 1.097 161 I CA 1.065 62.275 61.300 -0.150 0.000 1.363 161 I CB -0.545 37.373 38.000 -0.138 0.000 1.051 161 I HN 0.329 nan 8.210 nan 0.000 0.413 162 H N 1.126 120.149 119.070 -0.078 0.000 2.290 162 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 162 H C 2.504 177.775 175.328 -0.096 0.000 1.087 162 H CA 1.570 57.572 56.048 -0.077 0.000 1.291 162 H CB -0.354 29.378 29.762 -0.050 0.000 1.369 162 H HN 0.301 nan 8.280 nan 0.000 0.492 163 R N 0.399 120.932 120.500 0.055 0.000 2.105 163 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 163 R C 2.571 178.821 176.300 -0.083 0.000 1.135 163 R CA 1.096 57.194 56.100 -0.003 0.000 0.967 163 R CB -0.298 30.006 30.300 0.008 0.000 0.861 163 R HN 0.247 nan 8.270 nan 0.000 0.442 164 A N 1.224 123.922 122.820 -0.203 0.000 1.908 164 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 164 A C 2.120 179.411 177.584 -0.488 0.000 1.181 164 A CA 1.258 52.969 52.037 -0.543 0.000 0.627 164 A CB -0.486 17.920 19.000 -0.989 0.000 0.818 164 A HN 0.193 nan 8.150 nan 0.000 0.445 165 L N -1.300 119.752 121.223 -0.285 0.000 2.240 165 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 165 L C 2.731 179.558 176.870 -0.071 0.000 1.106 165 L CA 0.956 55.700 54.840 -0.160 0.000 0.793 165 L CB -0.640 41.368 42.059 -0.085 0.000 0.927 165 L HN 0.504 nan 8.230 nan 0.000 0.446 166 Q N 0.367 120.137 119.800 -0.049 0.000 2.050 166 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 166 Q C 2.279 178.275 176.000 -0.006 0.000 0.980 166 Q CA 1.375 57.167 55.803 -0.018 0.000 0.840 166 Q CB -0.104 28.627 28.738 -0.011 0.000 0.898 166 Q HN 0.465 nan 8.270 nan 0.000 0.424 167 L N 0.377 121.597 121.223 -0.005 0.000 2.291 167 L HA 0.040 4.379 4.340 -0.000 0.000 0.214 167 L C 0.908 177.818 176.870 0.067 0.000 1.120 167 L CA -0.269 54.594 54.840 0.039 0.000 0.799 167 L CB -0.369 41.731 42.059 0.069 0.000 0.925 167 L HN 0.030 nan 8.230 nan 0.000 0.446 168 A N -0.043 122.809 122.820 0.053 0.000 2.546 168 A HA -0.064 4.256 4.320 -0.000 0.000 0.243 168 A C 1.331 178.961 177.584 0.076 0.000 1.063 168 A CA 0.016 52.113 52.037 0.100 0.000 0.757 168 A CB 0.307 19.346 19.000 0.065 0.000 0.991 168 A HN 0.373 nan 8.150 nan 0.000 0.503 169 Q N 1.015 120.866 119.800 0.086 0.000 2.077 169 Q HA -0.193 4.146 4.340 -0.000 0.000 0.206 169 Q C 0.438 176.464 176.000 0.043 0.000 0.989 169 Q CA 1.860 57.695 55.803 0.053 0.000 0.853 169 Q CB 0.039 28.798 28.738 0.035 0.000 0.907 169 Q HN 0.828 nan 8.270 nan 0.000 0.418 170 R N -0.705 119.824 120.500 0.048 0.000 2.905 170 R HA 0.477 4.817 4.340 -0.000 0.000 0.260 170 R C -2.658 173.659 176.300 0.027 0.000 1.086 170 R CA -2.065 54.054 56.100 0.031 0.000 0.978 170 R CB 0.593 30.910 30.300 0.028 0.000 1.215 170 R HN -0.065 nan 8.270 nan 0.000 0.480 171 P HA 0.162 nan 4.420 nan 0.000 0.276 171 P C -0.884 176.410 177.300 -0.010 0.000 1.230 171 P CA -0.423 62.674 63.100 -0.004 0.000 0.776 171 P CB 0.794 32.485 31.700 -0.016 0.000 0.888 172 V N 2.660 122.566 119.914 -0.012 0.000 2.547 172 V HA 0.392 4.511 4.120 -0.000 0.000 0.299 172 V C 0.241 176.307 176.094 -0.046 0.000 1.040 172 V CA -0.240 62.056 62.300 -0.007 0.000 0.913 172 V CB 1.694 33.522 31.823 0.008 0.000 0.992 172 V HN 0.571 nan 8.190 nan 0.000 0.449 173 S N 4.920 120.581 115.700 -0.065 0.000 2.578 173 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 173 S C -0.698 173.913 174.600 0.017 0.000 1.091 173 S CA -0.707 57.459 58.200 -0.057 0.000 1.032 173 S CB 1.641 64.696 63.200 -0.242 0.000 1.064 173 S HN 0.484 nan 8.310 nan 0.000 0.508 174 L N 2.257 123.498 121.223 0.032 0.000 2.341 174 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 174 L C -1.195 175.841 176.870 0.275 0.000 1.005 174 L CA -0.838 53.944 54.840 -0.097 0.000 0.818 174 L CB 1.612 43.188 42.059 -0.806 0.000 1.259 174 L HN 0.466 nan 8.230 nan 0.000 0.418 175 L N 3.270 124.741 121.223 0.413 0.000 2.356 175 L HA 0.855 5.195 4.340 -0.000 0.000 0.277 175 L C -0.445 176.681 176.870 0.426 0.000 0.996 175 L CA -0.069 55.028 54.840 0.430 0.000 0.822 175 L CB 1.692 43.947 42.059 0.326 0.000 1.256 175 L HN 0.651 nan 8.230 nan 0.000 0.413 176 A N 3.107 126.030 122.820 0.171 0.000 2.325 176 A HA 0.888 5.208 4.320 -0.000 0.000 0.333 176 A C -0.608 176.905 177.584 -0.119 0.000 1.155 176 A CA -0.449 51.509 52.037 -0.132 0.000 0.814 176 A CB 1.119 19.665 19.000 -0.757 0.000 1.206 176 A HN 0.676 nan 8.150 nan 0.000 0.482 177 S N 2.894 118.560 115.700 -0.056 0.000 2.720 177 S HA 0.576 5.046 4.470 -0.000 0.000 0.278 177 S C -3.017 171.621 174.600 0.063 0.000 1.172 177 S CA -0.765 57.420 58.200 -0.024 0.000 1.019 177 S CB 1.964 65.163 63.200 -0.002 0.000 1.049 177 S HN 0.628 nan 8.310 nan 0.000 0.483 178 P HA 0.200 nan 4.420 nan 0.000 0.279 178 P C 0.208 177.623 177.300 0.192 0.000 1.239 178 P CA -0.487 62.705 63.100 0.153 0.000 0.789 178 P CB 0.919 32.726 31.700 0.178 0.000 0.933 179 W N 0.987 122.332 121.300 0.074 0.000 2.678 179 W HA 0.056 4.716 4.660 -0.000 0.000 0.282 179 W C 0.619 177.158 176.519 0.034 0.000 1.137 179 W CA 0.785 58.180 57.345 0.084 0.000 1.515 179 W CB 0.347 29.877 29.460 0.116 0.000 1.101 179 W HN 0.233 nan 8.180 nan 0.000 0.564 180 T N 0.071 114.734 114.554 0.183 0.000 2.903 180 T HA 0.300 4.650 4.350 -0.000 0.000 0.299 180 T C -0.119 174.403 174.700 -0.298 0.000 1.093 180 T CA -0.436 61.615 62.100 -0.080 0.000 1.002 180 T CB 1.427 70.266 68.868 -0.049 0.000 1.127 180 T HN -0.066 nan 8.240 nan 0.000 0.488 181 S N 3.741 119.004 115.700 -0.728 0.000 2.624 181 S HA 0.528 4.997 4.470 -0.000 0.000 0.263 181 S C -2.651 171.568 174.600 -0.635 0.000 1.287 181 S CA -1.098 56.478 58.200 -1.040 0.000 0.990 181 S CB -0.197 62.091 63.200 -1.522 0.000 0.950 181 S HN 0.521 nan 8.310 nan 0.000 0.561 182 P HA 0.040 nan 4.420 nan 0.000 0.263 182 P C 1.094 177.982 177.300 -0.686 0.000 1.175 182 P CA 0.281 62.994 63.100 -0.645 0.000 0.761 182 P CB 0.194 31.292 31.700 -1.003 0.000 0.794 183 T N -0.867 113.453 114.554 -0.389 0.000 3.113 183 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 183 T C 0.778 175.375 174.700 -0.172 0.000 1.143 183 T CA 0.230 62.184 62.100 -0.245 0.000 1.090 183 T CB -0.603 68.205 68.868 -0.099 0.000 0.922 183 T HN 0.591 nan 8.240 nan 0.000 0.521 184 W N 1.054 122.280 121.300 -0.125 0.000 3.364 184 W HA 0.541 5.201 4.660 -0.000 0.000 0.397 184 W C -0.452 176.014 176.519 -0.089 0.000 1.107 184 W CA -0.878 56.407 57.345 -0.100 0.000 1.892 184 W CB -0.783 28.624 29.460 -0.088 0.000 1.027 184 W HN 0.243 nan 8.180 nan 0.000 0.761 185 L N 0.774 121.812 121.223 -0.310 0.000 3.259 185 L HA 0.266 4.606 4.340 -0.000 0.000 0.292 185 L C 0.416 177.053 176.870 -0.389 0.000 1.219 185 L CA 0.007 54.678 54.840 -0.282 0.000 1.035 185 L CB 0.122 41.952 42.059 -0.381 0.000 1.424 185 L HN -0.288 nan 8.230 nan 0.000 0.603 186 K N 0.437 120.635 120.400 -0.337 0.000 2.156 186 K HA 0.266 4.586 4.320 -0.000 0.000 0.271 186 K C 1.277 177.729 176.600 -0.246 0.000 0.995 186 K CA 0.137 56.231 56.287 -0.321 0.000 0.890 186 K CB 1.744 34.070 32.500 -0.290 0.000 1.073 186 K HN 0.035 nan 8.250 nan 0.000 0.454 187 T N -1.042 113.368 114.554 -0.240 0.000 2.802 187 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 187 T C 1.185 175.809 174.700 -0.127 0.000 1.062 187 T CA 1.792 63.787 62.100 -0.175 0.000 1.133 187 T CB -0.244 68.534 68.868 -0.151 0.000 0.852 187 T HN 0.694 nan 8.240 nan 0.000 0.485 188 N N 0.908 119.533 118.700 -0.125 0.000 2.220 188 N HA 0.176 4.916 4.740 -0.000 0.000 0.195 188 N C 1.559 177.028 175.510 -0.069 0.000 1.123 188 N CA 0.660 53.659 53.050 -0.086 0.000 0.874 188 N CB -0.394 38.046 38.487 -0.078 0.000 0.995 188 N HN 0.624 nan 8.380 nan 0.000 0.498 189 G N 0.020 108.770 108.800 -0.084 0.000 2.225 189 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.267 189 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.267 189 G C 0.028 174.902 174.900 -0.043 0.000 1.024 189 G CA 0.573 45.642 45.100 -0.051 0.000 0.784 189 G HN 0.935 nan 8.290 nan 0.000 0.507 190 A N -1.453 121.330 122.820 -0.063 0.000 2.486 190 A HA 0.824 5.144 4.320 -0.000 0.000 0.300 190 A C 1.113 178.672 177.584 -0.043 0.000 1.048 190 A CA 0.263 52.278 52.037 -0.037 0.000 0.696 190 A CB 1.232 20.223 19.000 -0.016 0.000 1.278 190 A HN 1.478 nan 8.150 nan 0.000 0.405 191 V N -0.595 119.311 119.914 -0.014 0.000 2.867 191 V HA -0.007 4.113 4.120 -0.000 0.000 0.260 191 V C 0.596 176.733 176.094 0.071 0.000 1.099 191 V CA 1.790 64.094 62.300 0.005 0.000 1.122 191 V CB -1.958 29.882 31.823 0.029 0.000 0.708 191 V HN 0.907 nan 8.190 nan 0.000 0.490 192 N N -0.355 118.393 118.700 0.080 0.000 3.167 192 N HA 0.683 5.423 4.740 -0.000 0.000 0.323 192 N C 0.240 175.781 175.510 0.052 0.000 1.478 192 N CA 0.026 53.139 53.050 0.105 0.000 0.753 192 N CB 0.609 39.170 38.487 0.124 0.000 1.721 192 N HN 0.812 nan 8.380 nan 0.000 0.618 193 G N -0.395 108.450 108.800 0.074 0.000 2.888 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.441 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.441 193 G C -0.633 174.266 174.900 -0.003 0.000 1.461 193 G CA -0.223 44.898 45.100 0.035 0.000 0.897 193 G HN 0.877 nan 8.290 nan 0.000 0.547 194 K N 0.832 121.217 120.400 -0.024 0.000 2.255 194 K HA 0.387 4.707 4.320 -0.000 0.000 0.269 194 K C 0.602 177.157 176.600 -0.075 0.000 1.158 194 K CA 0.953 57.207 56.287 -0.055 0.000 1.155 194 K CB -0.944 31.526 32.500 -0.049 0.000 0.889 194 K HN 1.593 nan 8.250 nan 0.000 0.440 195 G N 2.439 111.175 108.800 -0.107 0.000 2.152 195 G HA2 0.112 4.072 3.960 -0.000 0.000 0.290 195 G HA3 0.112 4.072 3.960 -0.000 0.000 0.290 195 G C -0.556 174.215 174.900 -0.215 0.000 1.307 195 G CA -0.531 44.485 45.100 -0.141 0.000 1.289 195 G HN 0.559 nan 8.290 nan 0.000 0.612 196 S N 2.400 117.954 115.700 -0.243 0.000 2.623 196 S HA 0.747 5.217 4.470 -0.000 0.000 0.278 196 S C 0.610 174.949 174.600 -0.435 0.000 1.148 196 S CA -0.810 57.162 58.200 -0.380 0.000 1.028 196 S CB 0.801 63.827 63.200 -0.290 0.000 1.145 196 S HN 0.595 nan 8.310 nan 0.000 0.523 197 L N 0.821 121.702 121.223 -0.570 0.000 2.453 197 L HA 0.357 4.697 4.340 -0.000 0.000 0.261 197 L C 0.562 177.239 176.870 -0.321 0.000 1.179 197 L CA -0.456 54.053 54.840 -0.552 0.000 0.813 197 L CB 0.645 42.211 42.059 -0.822 0.000 1.110 197 L HN 0.697 nan 8.230 nan 0.000 0.466 198 K N 1.127 121.308 120.400 -0.367 0.000 2.185 198 K HA 0.376 4.696 4.320 -0.000 0.000 0.271 198 K C 0.442 177.028 176.600 -0.024 0.000 1.013 198 K CA 0.479 56.532 56.287 -0.390 0.000 0.943 198 K CB 1.039 32.888 32.500 -1.085 0.000 0.998 198 K HN 0.831 nan 8.250 nan 0.000 0.468 199 G N 1.729 110.549 108.800 0.034 0.000 2.566 199 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 199 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 199 G C -0.713 174.288 174.900 0.169 0.000 1.225 199 G CA 0.208 45.419 45.100 0.185 0.000 0.966 199 G HN 0.702 nan 8.290 nan 0.000 0.560 200 Q N -0.518 119.350 119.800 0.114 0.000 2.451 200 Q HA 0.677 5.017 4.340 -0.000 0.000 0.281 200 Q C -3.119 172.604 176.000 -0.461 0.000 1.099 200 Q CA -2.163 53.541 55.803 -0.165 0.000 0.806 200 Q CB 2.559 31.220 28.738 -0.129 0.000 1.419 200 Q HN 0.386 nan 8.270 nan 0.000 0.427 201 P HA 0.045 nan 4.420 nan 0.000 0.265 201 P C 0.535 177.745 177.300 -0.150 0.000 1.193 201 P CA 1.826 64.583 63.100 -0.572 0.000 0.765 201 P CB 0.470 32.064 31.700 -0.177 0.000 0.823 202 G N 2.126 110.938 108.800 0.020 0.000 2.313 202 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.215 202 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.215 202 G C 0.213 175.168 174.900 0.092 0.000 1.023 202 G CA 0.252 45.382 45.100 0.050 0.000 0.626 202 G HN 0.700 nan 8.290 nan 0.000 0.503 203 D N 0.528 121.002 120.400 0.124 0.000 2.356 203 D HA 0.395 5.034 4.640 -0.000 0.000 0.258 203 D C 1.835 178.216 176.300 0.135 0.000 1.279 203 D CA -0.055 54.016 54.000 0.119 0.000 1.016 203 D CB 0.162 41.053 40.800 0.151 0.000 1.107 203 D HN 0.367 nan 8.370 nan 0.000 0.544 204 I N -0.977 119.582 120.570 -0.019 0.000 2.406 204 I HA -0.207 3.963 4.170 -0.000 0.000 0.249 204 I C 1.604 177.767 176.117 0.077 0.000 1.122 204 I CA 0.609 61.867 61.300 -0.070 0.000 1.431 204 I CB -0.083 37.729 38.000 -0.313 0.000 1.087 204 I HN 0.342 nan 8.210 nan 0.000 0.424 205 Y N 0.322 120.774 120.300 0.253 0.000 2.097 205 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 205 Y C 2.588 178.643 175.900 0.257 0.000 1.152 205 Y CA 2.134 60.413 58.100 0.298 0.000 1.136 205 Y CB -0.901 37.676 38.460 0.196 0.000 0.975 205 Y HN 0.230 nan 8.280 nan 0.000 0.498 206 H N -0.521 118.795 119.070 0.410 0.000 2.387 206 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 206 H C 2.061 177.669 175.328 0.467 0.000 1.099 206 H CA 1.657 57.966 56.048 0.435 0.000 1.315 206 H CB -0.012 29.994 29.762 0.406 0.000 1.380 206 H HN 0.274 nan 8.280 nan 0.000 0.513 207 Q N -0.498 119.557 119.800 0.426 0.000 2.297 207 Q HA -0.044 4.296 4.340 -0.000 0.000 0.204 207 Q C 1.778 177.964 176.000 0.310 0.000 0.962 207 Q CA 1.292 57.277 55.803 0.303 0.000 0.879 207 Q CB 0.189 29.041 28.738 0.190 0.000 0.947 207 Q HN 0.529 nan 8.270 nan 0.000 0.462 208 T N -0.397 114.385 114.554 0.380 0.000 2.976 208 T HA -0.072 4.278 4.350 -0.000 0.000 0.257 208 T C 1.170 176.140 174.700 0.449 0.000 1.051 208 T CA 0.071 62.408 62.100 0.394 0.000 1.141 208 T CB -0.278 68.873 68.868 0.472 0.000 0.881 208 T HN 0.478 nan 8.240 nan 0.000 0.461 209 W N 1.881 123.329 121.300 0.246 0.000 2.468 209 W HA -0.003 4.656 4.660 -0.000 0.000 0.262 209 W C 1.975 178.802 176.519 0.514 0.000 1.241 209 W CA 0.652 58.148 57.345 0.251 0.000 1.232 209 W CB -0.018 29.492 29.460 0.083 0.000 1.124 209 W HN 0.288 nan 8.180 nan 0.000 0.597 210 A N 0.251 123.286 122.820 0.358 0.000 1.997 210 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 210 A C 1.982 179.648 177.584 0.136 0.000 1.178 210 A CA 0.485 52.610 52.037 0.146 0.000 0.698 210 A CB -0.628 18.407 19.000 0.058 0.000 0.842 210 A HN 0.230 nan 8.150 nan 0.000 0.458 211 R N -1.798 118.812 120.500 0.183 0.000 2.115 211 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 211 R C 1.917 178.288 176.300 0.119 0.000 1.100 211 R CA 1.448 57.627 56.100 0.132 0.000 0.980 211 R CB -0.354 30.034 30.300 0.146 0.000 0.875 211 R HN 0.663 nan 8.270 nan 0.000 0.445 212 Y N 0.170 120.508 120.300 0.063 0.000 2.165 212 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 212 Y C 1.664 177.530 175.900 -0.058 0.000 1.155 212 Y CA 1.771 59.907 58.100 0.060 0.000 1.164 212 Y CB -0.379 38.189 38.460 0.181 0.000 0.978 212 Y HN -0.041 nan 8.280 nan 0.000 0.513 213 F N -0.767 119.111 119.950 -0.119 0.000 2.091 213 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 213 F C 2.405 178.099 175.800 -0.176 0.000 1.103 213 F CA 1.891 59.758 58.000 -0.222 0.000 1.228 213 F CB -0.920 37.907 39.000 -0.287 0.000 0.984 213 F HN -0.089 nan 8.300 nan 0.000 0.477 214 V N 0.034 119.973 119.914 0.041 0.000 2.358 214 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 214 V C 2.403 178.405 176.094 -0.154 0.000 1.047 214 V CA 1.573 63.855 62.300 -0.029 0.000 1.035 214 V CB -0.496 31.340 31.823 0.022 0.000 0.658 214 V HN 0.214 nan 8.190 nan 0.000 0.452 215 K N -0.216 119.999 120.400 -0.309 0.000 2.009 215 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 215 K C 2.106 178.357 176.600 -0.581 0.000 1.049 215 K CA 1.990 57.870 56.287 -0.679 0.000 0.929 215 K CB -0.951 30.670 32.500 -1.465 0.000 0.714 215 K HN 0.504 nan 8.250 nan 0.000 0.440 216 F N 2.076 121.716 119.950 -0.517 0.000 2.154 216 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 216 F C 2.041 177.703 175.800 -0.231 0.000 1.087 216 F CA 1.275 59.135 58.000 -0.232 0.000 1.274 216 F CB -0.232 38.560 39.000 -0.347 0.000 1.009 216 F HN -0.090 nan 8.300 nan 0.000 0.485 217 L N 0.094 121.191 121.223 -0.209 0.000 1.988 217 L HA -0.228 4.111 4.340 -0.000 0.000 0.207 217 L C 2.357 179.032 176.870 -0.325 0.000 1.071 217 L CA 1.603 56.206 54.840 -0.394 0.000 0.744 217 L CB -0.886 40.785 42.059 -0.647 0.000 0.893 217 L HN 0.107 nan 8.230 nan 0.000 0.433 218 D N 0.395 120.691 120.400 -0.173 0.000 2.149 218 D HA -0.254 4.386 4.640 -0.000 0.000 0.194 218 D C 2.116 178.404 176.300 -0.021 0.000 1.001 218 D CA 1.677 55.691 54.000 0.023 0.000 0.849 218 D CB -0.240 40.572 40.800 0.019 0.000 0.939 218 D HN 0.401 nan 8.370 nan 0.000 0.449 219 A N 0.420 123.190 122.820 -0.083 0.000 1.877 219 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 219 A C 2.065 179.652 177.584 0.006 0.000 1.186 219 A CA 1.081 53.107 52.037 -0.019 0.000 0.620 219 A CB -1.112 17.911 19.000 0.038 0.000 0.822 219 A HN 0.206 nan 8.150 nan 0.000 0.443 220 Y N -0.247 119.899 120.300 -0.256 0.000 2.574 220 Y HA 0.046 4.596 4.550 -0.000 0.000 0.294 220 Y C 2.592 178.505 175.900 0.023 0.000 1.142 220 Y CA 0.497 58.508 58.100 -0.147 0.000 1.314 220 Y CB -0.167 38.138 38.460 -0.258 0.000 0.991 220 Y HN 0.360 nan 8.280 nan 0.000 0.555 221 A N -0.452 122.445 122.820 0.129 0.000 1.984 221 A HA -0.055 4.264 4.320 -0.000 0.000 0.214 221 A C 1.977 179.603 177.584 0.069 0.000 1.173 221 A CA 0.789 52.907 52.037 0.135 0.000 0.673 221 A CB -0.288 18.827 19.000 0.192 0.000 0.830 221 A HN 0.427 nan 8.150 nan 0.000 0.453 222 E N -0.222 119.981 120.200 0.006 0.000 2.171 222 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 222 E C 1.072 177.559 176.600 -0.189 0.000 0.997 222 E CA 1.303 57.636 56.400 -0.112 0.000 0.810 222 E CB -0.283 29.297 29.700 -0.199 0.000 0.738 222 E HN 0.704 nan 8.360 nan 0.000 0.467 223 H N 0.188 119.240 119.070 -0.029 0.000 2.526 223 H HA 0.165 4.721 4.556 -0.000 0.000 0.274 223 H C -0.191 175.189 175.328 0.087 0.000 0.999 223 H CA 0.308 56.357 56.048 0.002 0.000 1.157 223 H CB 0.276 29.981 29.762 -0.094 0.000 1.407 223 H HN 0.049 nan 8.280 nan 0.000 0.568 224 K N 0.624 121.110 120.400 0.144 0.000 3.549 224 K HA -0.134 4.186 4.320 -0.000 0.000 0.275 224 K C -1.075 175.619 176.600 0.157 0.000 1.060 224 K CA 0.156 56.523 56.287 0.134 0.000 0.812 224 K CB -1.607 30.955 32.500 0.103 0.000 1.374 224 K HN 0.226 nan 8.250 nan 0.000 0.455 225 L N 1.440 122.744 121.223 0.136 0.000 2.476 225 L HA 0.309 4.649 4.340 -0.000 0.000 0.269 225 L C -0.279 176.660 176.870 0.115 0.000 0.965 225 L CA -1.007 53.884 54.840 0.085 0.000 0.845 225 L CB 1.868 43.970 42.059 0.073 0.000 1.259 225 L HN 0.061 nan 8.230 nan 0.000 0.403 226 Q N 2.444 122.276 119.800 0.054 0.000 2.266 226 Q HA 0.559 4.899 4.340 -0.000 0.000 0.261 226 Q C -1.004 175.009 176.000 0.023 0.000 0.985 226 Q CA -0.559 55.321 55.803 0.128 0.000 0.873 226 Q CB 2.512 31.325 28.738 0.124 0.000 1.306 226 Q HN 0.285 nan 8.270 nan 0.000 0.447 227 F N 0.497 120.490 119.950 0.071 0.000 2.385 227 F HA 0.147 4.674 4.527 -0.000 0.000 0.336 227 F C 1.083 176.942 175.800 0.098 0.000 1.100 227 F CA -0.723 57.325 58.000 0.079 0.000 1.116 227 F CB 0.754 39.773 39.000 0.032 0.000 1.166 227 F HN 0.728 nan 8.300 nan 0.000 0.511 228 W N 3.612 124.950 121.300 0.063 0.000 2.409 228 W HA 0.341 5.001 4.660 -0.000 0.000 0.299 228 W C -0.125 176.386 176.519 -0.014 0.000 1.203 228 W CA 1.201 58.542 57.345 -0.007 0.000 1.298 228 W CB -0.057 29.367 29.460 -0.060 0.000 1.127 228 W HN 0.450 nan 8.180 nan 0.000 0.528 229 A N 0.008 122.580 122.820 -0.413 0.000 2.610 229 A HA 0.574 4.894 4.320 -0.000 0.000 0.291 229 A C -1.345 176.074 177.584 -0.276 0.000 1.086 229 A CA -0.249 51.392 52.037 -0.659 0.000 0.677 229 A CB 0.883 19.019 19.000 -1.440 0.000 1.278 229 A HN 0.553 nan 8.150 nan 0.000 0.414 230 V N -0.920 118.838 119.914 -0.260 0.000 2.680 230 V HA 0.897 5.017 4.120 -0.000 0.000 0.309 230 V C 0.128 176.139 176.094 -0.137 0.000 1.052 230 V CA 0.031 62.236 62.300 -0.160 0.000 0.908 230 V CB 1.208 32.985 31.823 -0.077 0.000 1.001 230 V HN 1.570 nan 8.190 nan 0.000 0.431 231 T N 1.379 115.883 114.554 -0.083 0.000 2.910 231 T HA 0.595 4.945 4.350 -0.000 0.000 0.293 231 T C 1.353 176.063 174.700 0.017 0.000 1.015 231 T CA 0.145 62.203 62.100 -0.070 0.000 1.094 231 T CB 1.471 70.288 68.868 -0.083 0.000 0.968 231 T HN 1.630 nan 8.240 nan 0.000 0.521 232 A N 1.662 124.445 122.820 -0.061 0.000 2.024 232 A HA 0.145 4.465 4.320 -0.000 0.000 0.220 232 A C 0.945 178.557 177.584 0.046 0.000 1.164 232 A CA 1.770 53.766 52.037 -0.068 0.000 0.643 232 A CB -0.823 18.084 19.000 -0.155 0.000 0.806 232 A HN 1.134 nan 8.150 nan 0.000 0.451 233 E N -2.437 117.739 120.200 -0.040 0.000 2.393 233 E HA 0.290 4.640 4.350 -0.000 0.000 0.282 233 E C -1.237 175.214 176.600 -0.248 0.000 1.096 233 E CA -0.355 56.013 56.400 -0.053 0.000 0.866 233 E CB -0.067 29.588 29.700 -0.077 0.000 1.232 233 E HN 0.195 nan 8.360 nan 0.000 0.431 234 N N 2.040 120.478 118.700 -0.437 0.000 2.472 234 N HA 0.246 4.986 4.740 -0.000 0.000 0.277 234 N C -0.956 174.224 175.510 -0.549 0.000 1.081 234 N CA 0.163 52.797 53.050 -0.694 0.000 0.973 234 N CB 0.646 38.166 38.487 -1.612 0.000 1.105 234 N HN 0.617 nan 8.380 nan 0.000 0.470 235 E N 1.378 121.278 120.200 -0.500 0.000 2.246 235 E HA -0.171 4.178 4.350 -0.000 0.000 0.173 235 E C -1.768 174.633 176.600 -0.331 0.000 1.532 235 E CA 0.077 56.217 56.400 -0.433 0.000 0.672 235 E CB -0.450 29.078 29.700 -0.287 0.000 1.078 235 E HN 0.682 nan 8.360 nan 0.000 0.338 236 P HA -0.159 nan 4.420 nan 0.000 0.229 236 P C 1.410 178.664 177.300 -0.077 0.000 1.160 236 P CA 1.291 64.336 63.100 -0.091 0.000 0.777 236 P CB 0.205 31.929 31.700 0.040 0.000 0.814 237 S N 0.051 115.631 115.700 -0.201 0.000 2.442 237 S HA -0.086 4.384 4.470 -0.000 0.000 0.236 237 S C 2.049 176.526 174.600 -0.205 0.000 1.007 237 S CA 1.055 59.182 58.200 -0.121 0.000 0.965 237 S CB -1.013 62.070 63.200 -0.195 0.000 0.773 237 S HN 0.132 nan 8.310 nan 0.000 0.504 238 A N 1.388 123.992 122.820 -0.361 0.000 1.930 238 A HA 0.361 4.681 4.320 -0.000 0.000 0.215 238 A C 2.332 179.565 177.584 -0.586 0.000 1.176 238 A CA 1.018 52.634 52.037 -0.702 0.000 0.632 238 A CB -1.569 16.744 19.000 -1.144 0.000 0.819 238 A HN 0.686 nan 8.150 nan 0.000 0.445 239 G N -0.295 108.305 108.800 -0.333 0.000 2.653 239 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 239 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 239 G C 1.145 175.960 174.900 -0.142 0.000 1.138 239 G CA 0.903 45.886 45.100 -0.195 0.000 0.782 239 G HN 0.479 nan 8.290 nan 0.000 0.535 240 L N -0.556 120.589 121.223 -0.130 0.000 2.616 240 L HA 0.380 4.720 4.340 -0.000 0.000 0.229 240 L C 0.536 177.361 176.870 -0.075 0.000 1.110 240 L CA -0.176 54.617 54.840 -0.077 0.000 0.884 240 L CB 0.072 42.112 42.059 -0.031 0.000 1.115 240 L HN 0.010 nan 8.230 nan 0.000 0.481 241 L N 1.482 122.642 121.223 -0.105 0.000 2.260 241 L HA 0.257 4.597 4.340 -0.000 0.000 0.289 241 L C 0.637 177.490 176.870 -0.029 0.000 1.057 241 L CA -0.387 54.412 54.840 -0.068 0.000 0.811 241 L CB 1.179 43.190 42.059 -0.080 0.000 1.184 241 L HN 0.165 nan 8.230 nan 0.000 0.429 242 S N 1.394 117.078 115.700 -0.026 0.000 2.572 242 S HA 0.348 4.818 4.470 -0.000 0.000 0.279 242 S C 1.161 175.755 174.600 -0.009 0.000 1.341 242 S CA -0.023 58.165 58.200 -0.021 0.000 1.043 242 S CB 1.234 64.416 63.200 -0.029 0.000 0.887 242 S HN 1.041 nan 8.310 nan 0.000 0.516 243 G N 0.459 109.252 108.800 -0.012 0.000 2.198 243 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.260 243 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.260 243 G C -0.252 174.614 174.900 -0.057 0.000 1.025 243 G CA 0.335 45.412 45.100 -0.039 0.000 0.769 243 G HN 1.022 nan 8.290 nan 0.000 0.507 244 Y N 1.067 121.274 120.300 -0.155 0.000 2.526 244 Y HA 0.406 4.956 4.550 -0.000 0.000 0.330 244 Y C -0.631 175.102 175.900 -0.279 0.000 1.156 244 Y CA -0.928 57.041 58.100 -0.217 0.000 1.419 244 Y CB 1.341 39.717 38.460 -0.141 0.000 1.250 244 Y HN 0.082 nan 8.280 nan 0.000 0.540 245 P HA 0.031 nan 4.420 nan 0.000 0.226 245 P C -0.495 176.386 177.300 -0.699 0.000 1.160 245 P CA 0.630 63.240 63.100 -0.817 0.000 0.837 245 P CB 0.349 31.413 31.700 -1.060 0.000 0.860 246 F N 0.214 119.884 119.950 -0.467 0.000 2.403 246 F HA 0.307 4.834 4.527 -0.000 0.000 0.320 246 F C 1.043 176.968 175.800 0.207 0.000 1.176 246 F CA -1.242 56.678 58.000 -0.133 0.000 1.206 246 F CB -0.299 38.693 39.000 -0.014 0.000 1.235 246 F HN -0.319 nan 8.300 nan 0.000 0.565 247 Q N 1.245 121.378 119.800 0.554 0.000 2.247 247 Q HA 0.291 4.630 4.340 -0.000 0.000 0.288 247 Q C -0.637 175.663 176.000 0.500 0.000 1.079 247 Q CA 0.039 56.115 55.803 0.455 0.000 0.932 247 Q CB 0.365 29.334 28.738 0.385 0.000 1.133 247 Q HN 0.691 nan 8.270 nan 0.000 0.377 248 C N 0.906 120.384 119.300 0.298 0.000 3.082 248 C HA 0.790 5.250 4.460 -0.000 0.000 0.324 248 C C -1.427 173.563 174.990 0.001 0.000 1.210 248 C CA -1.285 57.841 59.018 0.180 0.000 1.366 248 C CB 0.576 28.449 27.740 0.220 0.000 1.756 248 C HN 0.765 nan 8.230 nan 0.000 0.485 249 L N 3.255 124.432 121.223 -0.076 0.000 2.345 249 L HA 0.745 5.084 4.340 -0.000 0.000 0.274 249 L C 0.655 177.419 176.870 -0.176 0.000 0.999 249 L CA 0.333 55.056 54.840 -0.195 0.000 0.849 249 L CB 1.025 42.932 42.059 -0.253 0.000 1.220 249 L HN 1.250 nan 8.230 nan 0.000 0.422 250 G N 3.464 112.108 108.800 -0.259 0.000 2.491 250 G HA2 0.339 4.299 3.960 -0.000 0.000 0.238 250 G HA3 0.339 4.299 3.960 -0.000 0.000 0.238 250 G C -1.047 173.618 174.900 -0.392 0.000 1.277 250 G CA 0.100 45.074 45.100 -0.209 0.000 0.851 250 G HN 0.476 nan 8.290 nan 0.000 0.573 251 F N 0.210 120.101 119.950 -0.098 0.000 2.839 251 F HA 0.252 4.779 4.527 -0.000 0.000 0.344 251 F C 0.740 176.621 175.800 0.134 0.000 1.242 251 F CA -0.831 57.115 58.000 -0.091 0.000 1.091 251 F CB 1.728 40.672 39.000 -0.094 0.000 1.374 251 F HN 0.730 nan 8.300 nan 0.000 0.553 252 T N 1.002 115.714 114.554 0.263 0.000 2.856 252 T HA 0.174 4.524 4.350 -0.000 0.000 0.306 252 T C -1.684 172.897 174.700 -0.198 0.000 1.062 252 T CA -1.330 60.823 62.100 0.090 0.000 1.083 252 T CB 1.097 69.980 68.868 0.025 0.000 0.984 252 T HN 0.307 nan 8.240 nan 0.000 0.542 253 P HA -0.166 nan 4.420 nan 0.000 0.215 253 P C 1.156 178.135 177.300 -0.535 0.000 1.157 253 P CA 1.418 63.622 63.100 -1.494 0.000 0.874 253 P CB 0.058 30.709 31.700 -1.750 0.000 0.790 254 E N -1.374 118.630 120.200 -0.327 0.000 2.130 254 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 254 E C 2.234 178.848 176.600 0.024 0.000 0.998 254 E CA 1.285 57.605 56.400 -0.133 0.000 0.806 254 E CB -1.006 28.632 29.700 -0.104 0.000 0.738 254 E HN 0.557 nan 8.360 nan 0.000 0.459 255 H N -0.296 118.769 119.070 -0.008 0.000 2.307 255 H HA -0.065 4.490 4.556 -0.000 0.000 0.303 255 H C 2.323 177.855 175.328 0.340 0.000 1.073 255 H CA 1.270 57.415 56.048 0.161 0.000 1.338 255 H CB 0.221 30.093 29.762 0.183 0.000 1.389 255 H HN 0.139 nan 8.280 nan 0.000 0.503 256 Q N 0.980 121.034 119.800 0.424 0.000 2.045 256 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 256 Q C 2.563 178.677 176.000 0.190 0.000 0.991 256 Q CA 2.086 58.022 55.803 0.221 0.000 0.851 256 Q CB -0.166 28.650 28.738 0.130 0.000 0.911 256 Q HN 0.378 nan 8.270 nan 0.000 0.418 257 R N 0.017 120.566 120.500 0.082 0.000 2.115 257 R HA -0.220 4.119 4.340 -0.000 0.000 0.239 257 R C 1.445 177.786 176.300 0.068 0.000 1.133 257 R CA 2.265 58.381 56.100 0.028 0.000 0.935 257 R CB -0.450 29.827 30.300 -0.037 0.000 0.853 257 R HN 0.382 nan 8.270 nan 0.000 0.433 258 D N -0.334 120.135 120.400 0.115 0.000 2.178 258 D HA -0.132 4.507 4.640 -0.000 0.000 0.202 258 D C 1.567 177.967 176.300 0.166 0.000 0.974 258 D CA 0.837 54.896 54.000 0.100 0.000 0.841 258 D CB -0.341 40.499 40.800 0.065 0.000 0.953 258 D HN 0.227 nan 8.370 nan 0.000 0.478 259 F N 1.656 121.701 119.950 0.159 0.000 2.051 259 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 259 F C 2.130 177.949 175.800 0.032 0.000 1.122 259 F CA 1.127 59.249 58.000 0.204 0.000 1.201 259 F CB -0.596 38.641 39.000 0.394 0.000 0.978 259 F HN -0.156 nan 8.300 nan 0.000 0.472 260 I N 0.554 120.970 120.570 -0.256 0.000 2.151 260 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 260 I C 2.726 178.610 176.117 -0.389 0.000 1.080 260 I CA 1.477 62.503 61.300 -0.456 0.000 1.339 260 I CB -1.105 36.766 38.000 -0.216 0.000 1.039 260 I HN 0.311 nan 8.210 nan 0.000 0.409 261 A N 0.857 123.582 122.820 -0.158 0.000 1.865 261 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 261 A C 2.384 179.898 177.584 -0.116 0.000 1.191 261 A CA 1.678 53.679 52.037 -0.060 0.000 0.623 261 A CB -0.425 18.580 19.000 0.008 0.000 0.826 261 A HN 0.322 nan 8.150 nan 0.000 0.444 262 R N -0.804 119.627 120.500 -0.114 0.000 2.156 262 R HA 0.084 4.424 4.340 -0.000 0.000 0.207 262 R C 0.734 176.953 176.300 -0.134 0.000 1.040 262 R CA 1.258 57.311 56.100 -0.079 0.000 1.013 262 R CB -0.247 30.041 30.300 -0.021 0.000 0.931 262 R HN 0.639 nan 8.270 nan 0.000 0.465 263 D N 0.078 120.328 120.400 -0.250 0.000 3.234 263 D HA -0.026 4.614 4.640 -0.000 0.000 0.281 263 D C 1.840 177.816 176.300 -0.540 0.000 1.405 263 D CA -0.147 53.687 54.000 -0.276 0.000 1.115 263 D CB -0.294 40.478 40.800 -0.046 0.000 1.198 263 D HN -0.084 nan 8.370 nan 0.000 0.388 264 L N 2.231 122.838 121.223 -1.027 0.000 1.994 264 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 264 L C 2.222 178.659 176.870 -0.722 0.000 1.071 264 L CA 2.484 56.737 54.840 -0.978 0.000 0.745 264 L CB -1.154 40.118 42.059 -1.311 0.000 0.892 264 L HN 0.123 nan 8.230 nan 0.000 0.431 265 G N -0.339 107.945 108.800 -0.859 0.000 2.545 265 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 265 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 265 G C -0.576 173.737 174.900 -0.979 0.000 1.218 265 G CA 1.045 45.413 45.100 -1.220 0.000 0.787 265 G HN 0.401 nan 8.290 nan 0.000 0.571 266 P HA -0.089 nan 4.420 nan 0.000 0.215 266 P C 2.082 179.276 177.300 -0.177 0.000 1.157 266 P CA 2.142 65.071 63.100 -0.285 0.000 0.874 266 P CB -0.407 31.187 31.700 -0.176 0.000 0.790 267 T N -0.025 114.404 114.554 -0.209 0.000 2.684 267 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 267 T C 1.843 176.488 174.700 -0.092 0.000 1.036 267 T CA 1.087 63.114 62.100 -0.121 0.000 1.148 267 T CB -1.020 67.777 68.868 -0.118 0.000 0.863 267 T HN 0.050 nan 8.240 nan 0.000 0.436 268 L N 0.658 121.791 121.223 -0.151 0.000 2.012 268 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 268 L C 3.092 179.969 176.870 0.011 0.000 1.073 268 L CA 1.387 56.182 54.840 -0.074 0.000 0.748 268 L CB -0.754 41.221 42.059 -0.140 0.000 0.891 268 L HN 0.291 nan 8.230 nan 0.000 0.431 269 A N 0.051 122.871 122.820 -0.000 0.000 1.940 269 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 269 A C 1.934 179.554 177.584 0.061 0.000 1.176 269 A CA 2.335 54.429 52.037 0.095 0.000 0.631 269 A CB -0.739 18.365 19.000 0.174 0.000 0.814 269 A HN 0.503 nan 8.150 nan 0.000 0.446 270 N N -0.461 118.252 118.700 0.022 0.000 2.461 270 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 270 N C 0.475 175.995 175.510 0.018 0.000 1.134 270 N CA 0.786 53.840 53.050 0.007 0.000 0.878 270 N CB -0.087 38.399 38.487 -0.003 0.000 0.972 270 N HN 0.546 nan 8.380 nan 0.000 0.456 271 S N -2.366 113.365 115.700 0.052 0.000 2.718 271 S HA 0.210 4.680 4.470 -0.000 0.000 0.300 271 S C 1.286 175.922 174.600 0.060 0.000 1.117 271 S CA -0.209 58.024 58.200 0.055 0.000 1.002 271 S CB 0.881 64.138 63.200 0.096 0.000 1.092 271 S HN 0.227 nan 8.310 nan 0.000 0.542 272 T N -1.762 112.755 114.554 -0.061 0.000 3.098 272 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 272 T C 0.568 175.084 174.700 -0.307 0.000 1.145 272 T CA 0.837 62.836 62.100 -0.170 0.000 1.092 272 T CB -0.807 67.875 68.868 -0.309 0.000 0.908 272 T HN 0.772 nan 8.240 nan 0.000 0.526 273 H N 0.520 119.615 119.070 0.042 0.000 2.488 273 H HA 0.182 4.738 4.556 -0.000 0.000 0.294 273 H C 1.476 176.757 175.328 -0.077 0.000 1.088 273 H CA 0.376 56.404 56.048 -0.033 0.000 1.086 273 H CB -0.354 29.405 29.762 -0.005 0.000 1.569 273 H HN 0.819 nan 8.280 nan 0.000 0.548 274 H N -0.333 118.766 119.070 0.049 0.000 2.492 274 H HA -0.097 4.459 4.556 -0.000 0.000 0.296 274 H C 1.193 176.534 175.328 0.020 0.000 1.095 274 H CA 1.290 57.355 56.048 0.028 0.000 1.281 274 H CB 0.036 29.805 29.762 0.012 0.000 1.374 274 H HN 0.050 nan 8.280 nan 0.000 0.545 275 N N 0.569 118.977 118.700 -0.486 0.000 2.446 275 N HA 0.004 4.744 4.740 -0.000 0.000 0.179 275 N C -0.236 175.186 175.510 -0.146 0.000 1.054 275 N CA 0.420 53.292 53.050 -0.298 0.000 0.905 275 N CB 0.223 38.505 38.487 -0.342 0.000 0.973 275 N HN 0.193 nan 8.380 nan 0.000 0.448 276 V N 3.503 123.360 119.914 -0.095 0.000 2.540 276 V HA -0.003 4.117 4.120 -0.000 0.000 0.297 276 V C 0.753 176.733 176.094 -0.189 0.000 1.024 276 V CA -0.125 62.112 62.300 -0.105 0.000 1.105 276 V CB 0.226 32.027 31.823 -0.036 0.000 0.938 276 V HN 0.121 nan 8.190 nan 0.000 0.482 277 R N 3.917 124.208 120.500 -0.350 0.000 2.390 277 R HA 0.377 4.717 4.340 -0.000 0.000 0.291 277 R C -0.483 175.617 176.300 -0.333 0.000 1.070 277 R CA -0.850 55.014 56.100 -0.394 0.000 1.014 277 R CB 0.818 30.691 30.300 -0.711 0.000 1.007 277 R HN 0.462 nan 8.270 nan 0.000 0.466 278 L N 3.742 124.847 121.223 -0.197 0.000 2.326 278 L HA 0.340 4.680 4.340 -0.000 0.000 0.278 278 L C -0.589 176.190 176.870 -0.151 0.000 1.092 278 L CA 0.008 54.740 54.840 -0.180 0.000 0.810 278 L CB 0.711 42.681 42.059 -0.148 0.000 1.153 278 L HN 0.451 nan 8.230 nan 0.000 0.439 279 L N 5.564 126.683 121.223 -0.175 0.000 2.342 279 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 279 L C -0.022 176.782 176.870 -0.110 0.000 1.008 279 L CA -0.758 54.002 54.840 -0.134 0.000 0.818 279 L CB 1.879 43.837 42.059 -0.170 0.000 1.296 279 L HN 0.728 nan 8.230 nan 0.000 0.427 280 M N 1.463 121.012 119.600 -0.085 0.000 2.849 280 M HA 0.579 5.059 4.480 -0.000 0.000 0.299 280 M C -0.039 176.197 176.300 -0.106 0.000 1.223 280 M CA -0.914 54.338 55.300 -0.080 0.000 0.856 280 M CB 1.411 33.986 32.600 -0.043 0.000 1.680 280 M HN 0.365 nan 8.290 nan 0.000 0.506 281 L N 1.388 122.528 121.223 -0.139 0.000 3.965 281 L HA -0.203 4.136 4.340 -0.000 0.000 0.476 281 L C -0.727 175.924 176.870 -0.364 0.000 1.201 281 L CA 0.769 55.397 54.840 -0.355 0.000 0.710 281 L CB -1.450 40.423 42.059 -0.309 0.000 1.509 281 L HN 0.922 nan 8.230 nan 0.000 0.815 282 D N 1.726 121.918 120.400 -0.347 0.000 2.745 282 D HA 0.195 4.835 4.640 -0.000 0.000 0.229 282 D C 0.064 175.930 176.300 -0.724 0.000 1.088 282 D CA 0.348 54.155 54.000 -0.323 0.000 1.054 282 D CB 0.021 40.688 40.800 -0.222 0.000 1.132 282 D HN 0.609 nan 8.370 nan 0.000 0.464 283 D N -0.236 119.703 120.400 -0.768 0.000 2.759 283 D HA 0.099 4.738 4.640 -0.000 0.000 0.321 283 D C -0.709 175.273 176.300 -0.530 0.000 1.267 283 D CA -0.475 53.004 54.000 -0.867 0.000 0.933 283 D CB 0.984 41.347 40.800 -0.729 0.000 1.431 283 D HN 0.266 nan 8.370 nan 0.000 0.504 284 Q N 0.224 119.823 119.800 -0.335 0.000 2.432 284 Q HA 0.228 4.568 4.340 -0.000 0.000 0.264 284 Q C 1.033 176.922 176.000 -0.184 0.000 1.035 284 Q CA -0.100 55.623 55.803 -0.133 0.000 0.908 284 Q CB 1.096 29.810 28.738 -0.040 0.000 1.280 284 Q HN 0.334 nan 8.270 nan 0.000 0.455 285 R N 1.647 122.036 120.500 -0.185 0.000 2.127 285 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 285 R C 1.644 177.859 176.300 -0.141 0.000 1.134 285 R CA 1.504 57.481 56.100 -0.204 0.000 0.975 285 R CB -0.780 29.314 30.300 -0.344 0.000 0.865 285 R HN 0.604 nan 8.270 nan 0.000 0.447 286 L N 1.267 122.415 121.223 -0.125 0.000 2.633 286 L HA -0.035 4.305 4.340 -0.000 0.000 0.235 286 L C 1.910 178.760 176.870 -0.032 0.000 1.163 286 L CA 0.570 55.364 54.840 -0.076 0.000 0.859 286 L CB -0.239 41.773 42.059 -0.079 0.000 0.973 286 L HN 0.169 nan 8.230 nan 0.000 0.451 287 L N -0.633 120.551 121.223 -0.066 0.000 2.591 287 L HA 0.102 4.442 4.340 -0.000 0.000 0.228 287 L C 0.625 177.578 176.870 0.137 0.000 1.133 287 L CA 0.099 54.940 54.840 0.001 0.000 0.880 287 L CB 0.086 41.950 42.059 -0.325 0.000 1.033 287 L HN 0.212 nan 8.230 nan 0.000 0.450 288 L N 0.083 121.350 121.223 0.073 0.000 2.358 288 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 288 L C -1.289 175.662 176.870 0.134 0.000 1.032 288 L CA -1.587 53.331 54.840 0.129 0.000 0.805 288 L CB 1.030 43.134 42.059 0.075 0.000 1.253 288 L HN -0.224 nan 8.230 nan 0.000 0.452 289 P HA -0.100 nan 4.420 nan 0.000 0.245 289 P C 0.877 178.329 177.300 0.253 0.000 1.212 289 P CA 0.795 64.022 63.100 0.210 0.000 0.774 289 P CB 0.108 31.924 31.700 0.193 0.000 0.999 290 H N -0.248 118.919 119.070 0.162 0.000 2.265 290 H HA -0.163 4.393 4.556 -0.000 0.000 0.295 290 H C 1.571 176.991 175.328 0.153 0.000 1.084 290 H CA 2.075 58.207 56.048 0.139 0.000 1.261 290 H CB -1.049 28.781 29.762 0.113 0.000 1.360 290 H HN 0.005 nan 8.280 nan 0.000 0.487 291 W N 0.627 121.838 121.300 -0.148 0.000 2.325 291 W HA -0.197 4.463 4.660 -0.000 0.000 0.299 291 W C 2.889 179.291 176.519 -0.194 0.000 1.215 291 W CA 2.387 59.604 57.345 -0.214 0.000 1.244 291 W CB -0.726 28.667 29.460 -0.112 0.000 1.140 291 W HN 0.406 nan 8.180 nan 0.000 0.523 292 A N -0.243 122.641 122.820 0.107 0.000 1.873 292 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 292 A C 1.988 179.529 177.584 -0.072 0.000 1.186 292 A CA 1.673 53.668 52.037 -0.070 0.000 0.616 292 A CB -0.666 18.303 19.000 -0.052 0.000 0.823 292 A HN 0.233 nan 8.150 nan 0.000 0.442 293 K N -0.293 120.188 120.400 0.134 0.000 2.044 293 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 293 K C 1.923 178.532 176.600 0.015 0.000 1.049 293 K CA 1.776 58.196 56.287 0.222 0.000 0.927 293 K CB -0.460 32.146 32.500 0.175 0.000 0.713 293 K HN 0.359 nan 8.250 nan 0.000 0.443 294 V N 0.661 120.457 119.914 -0.197 0.000 2.358 294 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 294 V C 2.269 178.263 176.094 -0.167 0.000 1.047 294 V CA 1.463 63.616 62.300 -0.245 0.000 1.035 294 V CB -0.321 31.215 31.823 -0.478 0.000 0.658 294 V HN 0.069 nan 8.190 nan 0.000 0.452 295 V N -0.580 119.233 119.914 -0.168 0.000 2.446 295 V HA -0.046 4.074 4.120 -0.000 0.000 0.244 295 V C 2.152 178.180 176.094 -0.110 0.000 1.039 295 V CA 1.402 63.628 62.300 -0.123 0.000 1.045 295 V CB -0.284 31.486 31.823 -0.088 0.000 0.681 295 V HN 0.398 nan 8.190 nan 0.000 0.459 296 L N 0.579 121.699 121.223 -0.171 0.000 2.270 296 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 296 L C 2.710 179.570 176.870 -0.017 0.000 1.104 296 L CA 1.551 56.278 54.840 -0.188 0.000 0.804 296 L CB -0.815 40.910 42.059 -0.558 0.000 0.937 296 L HN 0.547 nan 8.230 nan 0.000 0.450 297 T N -3.456 111.137 114.554 0.066 0.000 3.007 297 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 297 T C 0.837 175.559 174.700 0.037 0.000 1.107 297 T CA 0.336 62.498 62.100 0.103 0.000 1.118 297 T CB -0.415 68.515 68.868 0.104 0.000 0.889 297 T HN 0.153 nan 8.240 nan 0.000 0.506 298 D N 2.463 122.866 120.400 0.005 0.000 2.336 298 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 298 D C -1.759 174.538 176.300 -0.006 0.000 1.213 298 D CA -2.672 51.325 54.000 -0.004 0.000 0.870 298 D CB 1.652 42.444 40.800 -0.014 0.000 1.076 298 D HN 0.009 nan 8.370 nan 0.000 0.483 299 P HA -0.141 nan 4.420 nan 0.000 0.216 299 P C 0.911 178.194 177.300 -0.029 0.000 1.150 299 P CA 1.017 64.106 63.100 -0.018 0.000 0.843 299 P CB 0.332 32.022 31.700 -0.017 0.000 0.787 300 E N -0.991 119.203 120.200 -0.010 0.000 2.274 300 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 300 E C 1.863 178.507 176.600 0.074 0.000 0.996 300 E CA 1.060 57.467 56.400 0.013 0.000 0.840 300 E CB -0.527 29.189 29.700 0.026 0.000 0.772 300 E HN 0.231 nan 8.360 nan 0.000 0.491 301 A N 1.278 124.129 122.820 0.052 0.000 1.871 301 A HA 0.215 4.535 4.320 -0.000 0.000 0.211 301 A C 2.388 180.012 177.584 0.066 0.000 1.207 301 A CA 1.105 53.196 52.037 0.090 0.000 0.620 301 A CB -0.463 18.549 19.000 0.019 0.000 0.860 301 A HN 0.224 nan 8.150 nan 0.000 0.450 302 A N 1.207 124.019 122.820 -0.013 0.000 2.024 302 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 302 A C 2.058 179.601 177.584 -0.068 0.000 1.164 302 A CA 1.966 53.974 52.037 -0.049 0.000 0.643 302 A CB -0.590 18.379 19.000 -0.052 0.000 0.806 302 A HN 0.692 nan 8.150 nan 0.000 0.451 303 K N -1.798 118.526 120.400 -0.126 0.000 2.365 303 K HA -0.100 4.220 4.320 -0.000 0.000 0.199 303 K C 1.349 177.766 176.600 -0.304 0.000 1.045 303 K CA 1.380 57.532 56.287 -0.225 0.000 0.962 303 K CB -0.386 31.923 32.500 -0.318 0.000 0.759 303 K HN 0.548 nan 8.250 nan 0.000 0.469 304 Y N 1.520 121.783 120.300 -0.060 0.000 2.448 304 Y HA 0.085 4.634 4.550 -0.000 0.000 0.289 304 Y C 0.976 176.834 175.900 -0.070 0.000 1.114 304 Y CA -0.433 57.623 58.100 -0.073 0.000 1.235 304 Y CB 0.552 38.945 38.460 -0.112 0.000 1.045 304 Y HN -0.223 nan 8.280 nan 0.000 0.554 305 V N 0.816 120.769 119.914 0.065 0.000 2.637 305 V HA -0.084 4.036 4.120 -0.000 0.000 0.296 305 V C 0.672 176.784 176.094 0.029 0.000 1.046 305 V CA 0.361 62.668 62.300 0.011 0.000 1.066 305 V CB 1.170 32.967 31.823 -0.043 0.000 0.968 305 V HN 0.351 nan 8.190 nan 0.000 0.483 306 H N 2.313 121.339 119.070 -0.073 0.000 2.855 306 H HA 0.485 5.041 4.556 -0.000 0.000 0.259 306 H C 0.511 175.817 175.328 -0.036 0.000 0.972 306 H CA 0.732 56.745 56.048 -0.058 0.000 1.213 306 H CB 0.839 30.547 29.762 -0.090 0.000 1.451 306 H HN 0.792 nan 8.280 nan 0.000 0.484 307 G N -0.203 108.550 108.800 -0.078 0.000 2.623 307 G HA2 0.447 4.407 3.960 -0.000 0.000 0.290 307 G HA3 0.447 4.407 3.960 -0.000 0.000 0.290 307 G C -1.725 173.156 174.900 -0.032 0.000 1.437 307 G CA -0.791 44.269 45.100 -0.067 0.000 0.798 307 G HN 0.130 nan 8.290 nan 0.000 0.488 308 I N 1.013 121.589 120.570 0.010 0.000 2.378 308 I HA 0.593 4.762 4.170 -0.000 0.000 0.291 308 I C 0.541 176.705 176.117 0.078 0.000 0.992 308 I CA -0.731 60.575 61.300 0.009 0.000 1.154 308 I CB 2.097 40.097 38.000 0.000 0.000 1.315 308 I HN 0.627 nan 8.210 nan 0.000 0.448 309 A N 6.694 129.549 122.820 0.057 0.000 2.290 309 A HA 0.792 5.112 4.320 -0.000 0.000 0.310 309 A C -0.210 177.410 177.584 0.060 0.000 1.202 309 A CA -0.465 51.655 52.037 0.139 0.000 0.837 309 A CB 0.758 19.839 19.000 0.135 0.000 1.139 309 A HN 0.604 nan 8.150 nan 0.000 0.509 310 V N 0.311 120.277 119.914 0.086 0.000 3.113 310 V HA 0.649 4.769 4.120 -0.000 0.000 0.316 310 V C -0.386 175.798 176.094 0.150 0.000 1.125 310 V CA -0.845 61.479 62.300 0.040 0.000 1.026 310 V CB 1.562 33.378 31.823 -0.012 0.000 1.080 310 V HN 0.875 nan 8.190 nan 0.000 0.444 311 H N 0.238 119.196 119.070 -0.185 0.000 2.547 311 H HA 0.366 4.921 4.556 -0.000 0.000 0.342 311 H C -1.772 173.434 175.328 -0.203 0.000 1.048 311 H CA -0.339 55.575 56.048 -0.222 0.000 1.204 311 H CB 1.673 31.330 29.762 -0.175 0.000 1.493 311 H HN 0.747 nan 8.280 nan 0.000 0.511 312 W N 3.625 124.734 121.300 -0.317 0.000 2.308 312 W HA 0.213 4.873 4.660 -0.000 0.000 0.311 312 W C -0.737 175.587 176.519 -0.325 0.000 1.088 312 W CA -0.499 56.721 57.345 -0.208 0.000 1.309 312 W CB 0.228 29.579 29.460 -0.182 0.000 1.229 312 W HN 0.515 nan 8.180 nan 0.000 0.427 313 Y N 4.330 124.734 120.300 0.173 0.000 2.454 313 Y HA 0.173 4.723 4.550 -0.000 0.000 0.345 313 Y C 1.141 177.115 175.900 0.123 0.000 0.970 313 Y CA -0.354 57.843 58.100 0.162 0.000 1.204 313 Y CB 0.579 39.230 38.460 0.318 0.000 1.122 313 Y HN 0.289 nan 8.280 nan 0.000 0.514 314 L N 1.914 123.230 121.223 0.154 0.000 2.554 314 L HA -0.021 4.319 4.340 -0.000 0.000 0.226 314 L C 0.924 177.813 176.870 0.031 0.000 1.137 314 L CA 0.503 55.433 54.840 0.151 0.000 0.863 314 L CB 0.006 42.109 42.059 0.075 0.000 0.985 314 L HN 0.619 nan 8.230 nan 0.000 0.451 315 D N 0.168 120.458 120.400 -0.183 0.000 2.355 315 D HA 0.073 4.713 4.640 -0.000 0.000 0.218 315 D C 0.174 176.215 176.300 -0.432 0.000 1.004 315 D CA 0.699 54.453 54.000 -0.410 0.000 0.880 315 D CB 0.284 40.678 40.800 -0.677 0.000 0.911 315 D HN 0.232 nan 8.370 nan 0.000 0.528 316 F N 0.469 120.525 119.950 0.177 0.000 2.520 316 F HA 0.296 4.823 4.527 -0.000 0.000 0.322 316 F C 0.130 175.993 175.800 0.105 0.000 1.103 316 F CA -1.441 56.636 58.000 0.127 0.000 0.926 316 F CB 1.751 40.808 39.000 0.096 0.000 1.154 316 F HN -0.307 nan 8.300 nan 0.000 0.453 317 L N 3.050 124.445 121.223 0.287 0.000 2.439 317 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 317 L C -0.228 176.699 176.870 0.095 0.000 1.179 317 L CA 0.093 55.035 54.840 0.171 0.000 0.828 317 L CB 1.001 43.145 42.059 0.142 0.000 1.106 317 L HN 0.757 nan 8.230 nan 0.000 0.467 318 A N 4.652 127.484 122.820 0.019 0.000 2.562 318 A HA 0.538 4.858 4.320 -0.000 0.000 0.297 318 A C -2.696 174.818 177.584 -0.116 0.000 1.100 318 A CA -0.951 51.044 52.037 -0.069 0.000 0.914 318 A CB -0.035 18.881 19.000 -0.141 0.000 1.490 318 A HN 0.483 nan 8.150 nan 0.000 0.391 319 P HA 0.371 nan 4.420 nan 0.000 0.267 319 P C 1.080 178.273 177.300 -0.178 0.000 1.209 319 P CA 0.464 63.509 63.100 -0.092 0.000 0.763 319 P CB 1.322 32.994 31.700 -0.046 0.000 0.816 320 A N 4.358 127.004 122.820 -0.290 0.000 1.898 320 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 320 A C 2.127 179.397 177.584 -0.524 0.000 1.181 320 A CA 1.685 53.434 52.037 -0.479 0.000 0.620 320 A CB -0.849 17.708 19.000 -0.738 0.000 0.819 320 A HN 0.529 nan 8.150 nan 0.000 0.442 321 K N -0.185 119.920 120.400 -0.491 0.000 2.009 321 K HA -0.134 4.185 4.320 -0.000 0.000 0.210 321 K C 2.064 178.665 176.600 0.002 0.000 1.049 321 K CA 1.570 57.797 56.287 -0.100 0.000 0.929 321 K CB -0.377 32.169 32.500 0.076 0.000 0.714 321 K HN 0.353 nan 8.250 nan 0.000 0.440 322 A N 0.055 122.859 122.820 -0.027 0.000 2.015 322 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 322 A C 2.000 179.590 177.584 0.010 0.000 1.163 322 A CA 2.019 54.060 52.037 0.007 0.000 0.646 322 A CB -0.717 18.281 19.000 -0.003 0.000 0.806 322 A HN 0.670 nan 8.150 nan 0.000 0.448 323 T N -2.184 112.352 114.554 -0.030 0.000 3.246 323 T HA 0.180 4.530 4.350 -0.000 0.000 0.231 323 T C 1.828 176.551 174.700 0.038 0.000 0.986 323 T CA 0.712 62.803 62.100 -0.014 0.000 1.340 323 T CB -0.734 68.086 68.868 -0.080 0.000 1.063 323 T HN 0.144 nan 8.240 nan 0.000 0.427 324 L N 1.466 122.702 121.223 0.021 0.000 2.027 324 L HA 0.132 4.472 4.340 -0.000 0.000 0.206 324 L C 3.185 180.201 176.870 0.243 0.000 1.074 324 L CA 1.518 56.436 54.840 0.129 0.000 0.745 324 L CB -1.370 40.774 42.059 0.142 0.000 0.898 324 L HN 0.581 nan 8.230 nan 0.000 0.433 325 G N 0.008 108.965 108.800 0.262 0.000 2.586 325 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.218 325 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.218 325 G C 1.427 176.489 174.900 0.271 0.000 1.216 325 G CA 1.160 46.503 45.100 0.404 0.000 0.786 325 G HN 0.307 nan 8.290 nan 0.000 0.583 326 E N 0.119 120.425 120.200 0.176 0.000 2.118 326 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 326 E C 2.718 179.404 176.600 0.142 0.000 0.992 326 E CA 1.610 58.088 56.400 0.131 0.000 0.804 326 E CB -0.608 29.149 29.700 0.094 0.000 0.741 326 E HN 0.384 nan 8.360 nan 0.000 0.458 327 T N -0.520 114.151 114.554 0.195 0.000 2.821 327 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 327 T C 1.647 176.525 174.700 0.298 0.000 1.046 327 T CA 1.327 63.585 62.100 0.264 0.000 1.139 327 T CB -0.409 68.603 68.868 0.241 0.000 0.871 327 T HN 0.385 nan 8.240 nan 0.000 0.454 328 H N 1.181 120.341 119.070 0.149 0.000 2.357 328 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 328 H C 2.660 177.992 175.328 0.007 0.000 1.082 328 H CA 1.290 57.378 56.048 0.067 0.000 1.342 328 H CB 0.011 29.742 29.762 -0.052 0.000 1.389 328 H HN 0.211 nan 8.280 nan 0.000 0.511 329 R N 0.458 120.968 120.500 0.017 0.000 2.097 329 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 329 R C 2.641 178.818 176.300 -0.206 0.000 1.135 329 R CA 1.868 57.921 56.100 -0.079 0.000 0.934 329 R CB -0.323 29.980 30.300 0.005 0.000 0.846 329 R HN 0.296 nan 8.270 nan 0.000 0.431 330 L N -0.447 120.619 121.223 -0.262 0.000 2.265 330 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 330 L C 0.055 176.285 176.870 -1.066 0.000 1.117 330 L CA 0.877 55.322 54.840 -0.659 0.000 0.782 330 L CB 0.116 41.708 42.059 -0.779 0.000 0.914 330 L HN 0.130 nan 8.230 nan 0.000 0.441 331 F N -1.631 118.262 119.950 -0.095 0.000 3.094 331 F HA 0.296 4.823 4.527 -0.000 0.000 0.385 331 F C -1.915 173.755 175.800 -0.215 0.000 1.231 331 F CA -1.579 56.355 58.000 -0.111 0.000 1.207 331 F CB 0.552 39.519 39.000 -0.054 0.000 1.703 331 F HN -0.245 nan 8.300 nan 0.000 0.610 332 P HA -0.017 nan 4.420 nan 0.000 0.236 332 P C 0.334 177.532 177.300 -0.171 0.000 1.177 332 P CA 0.901 63.688 63.100 -0.522 0.000 0.773 332 P CB 0.507 31.947 31.700 -0.434 0.000 0.878 333 N N -0.523 118.157 118.700 -0.032 0.000 2.230 333 N HA 0.062 4.802 4.740 -0.000 0.000 0.202 333 N C -0.152 175.367 175.510 0.015 0.000 1.119 333 N CA 0.436 53.493 53.050 0.011 0.000 0.851 333 N CB 0.457 38.949 38.487 0.008 0.000 0.990 333 N HN 0.053 nan 8.380 nan 0.000 0.497 334 T N 2.060 116.639 114.554 0.041 0.000 2.770 334 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 334 T C 0.423 175.150 174.700 0.045 0.000 0.988 334 T CA -0.686 61.413 62.100 -0.002 0.000 0.957 334 T CB 1.158 70.010 68.868 -0.027 0.000 0.930 334 T HN 0.083 nan 8.240 nan 0.000 0.443 335 M N 3.419 123.005 119.600 -0.022 0.000 2.233 335 M HA 0.533 5.012 4.480 -0.000 0.000 0.350 335 M C -1.047 175.328 176.300 0.126 0.000 1.176 335 M CA 0.022 55.359 55.300 0.062 0.000 1.150 335 M CB 0.024 32.633 32.600 0.015 0.000 1.530 335 M HN 0.351 nan 8.290 nan 0.000 0.459 336 L N 4.029 125.364 121.223 0.186 0.000 2.295 336 L HA 0.669 5.009 4.340 -0.000 0.000 0.285 336 L C -1.177 175.851 176.870 0.263 0.000 1.035 336 L CA -0.325 54.635 54.840 0.201 0.000 0.806 336 L CB 1.112 43.287 42.059 0.194 0.000 1.214 336 L HN 0.839 nan 8.230 nan 0.000 0.426 337 F N 2.678 122.678 119.950 0.083 0.000 2.569 337 F HA 0.715 5.242 4.527 -0.000 0.000 0.312 337 F C -0.562 175.258 175.800 0.034 0.000 1.109 337 F CA -0.647 57.400 58.000 0.077 0.000 0.919 337 F CB 1.650 40.734 39.000 0.140 0.000 1.211 337 F HN 0.409 nan 8.300 nan 0.000 0.446 338 A N 3.251 125.680 122.820 -0.651 0.000 2.253 338 A HA 0.475 4.795 4.320 -0.000 0.000 0.316 338 A C 0.251 177.411 177.584 -0.705 0.000 1.327 338 A CA 0.131 51.861 52.037 -0.512 0.000 0.917 338 A CB 0.148 18.828 19.000 -0.535 0.000 1.162 338 A HN 0.959 nan 8.150 nan 0.000 0.535 339 S N 1.159 116.689 115.700 -0.283 0.000 2.524 339 S HA 0.249 4.718 4.470 -0.000 0.000 0.215 339 S C 0.284 174.661 174.600 -0.370 0.000 0.986 339 S CA 0.270 58.412 58.200 -0.095 0.000 0.911 339 S CB 0.080 63.387 63.200 0.178 0.000 0.805 339 S HN 0.802 nan 8.310 nan 0.000 0.501 340 E N -0.251 119.532 120.200 -0.696 0.000 2.388 340 E HA 0.607 4.957 4.350 -0.000 0.000 0.289 340 E C -1.913 174.158 176.600 -0.882 0.000 0.944 340 E CA -0.565 55.325 56.400 -0.851 0.000 0.792 340 E CB 1.752 30.682 29.700 -1.284 0.000 1.239 340 E HN 0.308 nan 8.360 nan 0.000 0.412 341 A N 2.071 124.434 122.820 -0.761 0.000 2.539 341 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 341 A C -0.963 176.427 177.584 -0.323 0.000 1.073 341 A CA -0.343 51.300 52.037 -0.657 0.000 0.700 341 A CB 1.041 19.425 19.000 -1.026 0.000 1.296 341 A HN 0.988 nan 8.150 nan 0.000 0.405 342 C N -0.777 118.381 119.300 -0.237 0.000 3.306 342 C HA 0.890 5.350 4.460 -0.000 0.000 0.335 342 C C -1.128 173.880 174.990 0.031 0.000 1.382 342 C CA -0.598 58.421 59.018 0.001 0.000 1.254 342 C CB 0.822 28.602 27.740 0.068 0.000 1.555 342 C HN 1.973 nan 8.230 nan 0.000 0.463 343 V N 0.361 120.337 119.914 0.102 0.000 3.012 343 V HA 0.911 5.031 4.120 -0.000 0.000 0.307 343 V C 0.279 176.391 176.094 0.031 0.000 1.166 343 V CA 0.970 63.309 62.300 0.065 0.000 0.974 343 V CB 1.893 33.766 31.823 0.084 0.000 1.040 343 V HN 2.676 nan 8.190 nan 0.000 0.428 344 G N 3.140 111.934 108.800 -0.010 0.000 2.407 344 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.210 344 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.210 344 G C 0.604 175.497 174.900 -0.012 0.000 1.015 344 G CA 0.775 45.846 45.100 -0.049 0.000 0.807 344 G HN 1.666 nan 8.290 nan 0.000 0.539 345 S N -0.146 115.570 115.700 0.027 0.000 2.483 345 S HA 0.261 4.731 4.470 -0.000 0.000 0.221 345 S C 0.968 175.562 174.600 -0.009 0.000 1.030 345 S CA 0.450 58.731 58.200 0.135 0.000 0.925 345 S CB 0.056 63.447 63.200 0.319 0.000 0.795 345 S HN 0.350 nan 8.310 nan 0.000 0.511 346 K N 2.124 122.385 120.400 -0.232 0.000 2.434 346 K HA -0.100 4.219 4.320 -0.000 0.000 0.266 346 K C 0.738 176.993 176.600 -0.574 0.000 1.096 346 K CA 0.476 56.437 56.287 -0.544 0.000 1.182 346 K CB -0.115 31.709 32.500 -1.127 0.000 0.813 346 K HN 0.602 nan 8.250 nan 0.000 0.490 347 F N 2.510 122.370 119.950 -0.150 0.000 2.250 347 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 347 F C 1.427 177.258 175.800 0.053 0.000 1.077 347 F CA 0.412 58.433 58.000 0.035 0.000 1.348 347 F CB -0.423 38.678 39.000 0.169 0.000 1.040 347 F HN 0.604 nan 8.300 nan 0.000 0.509 348 W N 1.482 122.429 121.300 -0.588 0.000 3.003 348 W HA 0.320 4.980 4.660 -0.000 0.000 0.257 348 W C -0.389 176.045 176.519 -0.142 0.000 1.308 348 W CA -0.329 56.785 57.345 -0.386 0.000 1.529 348 W CB -1.105 27.957 29.460 -0.663 0.000 1.115 348 W HN 0.095 nan 8.180 nan 0.000 0.659 349 E N 2.552 122.442 120.200 -0.517 0.000 2.197 349 E HA 0.143 4.493 4.350 -0.000 0.000 0.281 349 E C -0.330 176.176 176.600 -0.156 0.000 0.995 349 E CA -0.631 55.556 56.400 -0.354 0.000 0.808 349 E CB 1.123 30.465 29.700 -0.597 0.000 1.093 349 E HN -0.062 nan 8.360 nan 0.000 0.394 350 Q N 1.044 120.816 119.800 -0.046 0.000 2.342 350 Q HA -0.091 4.249 4.340 -0.000 0.000 0.330 350 Q C 0.920 176.882 176.000 -0.063 0.000 1.117 350 Q CA 0.398 56.194 55.803 -0.013 0.000 1.010 350 Q CB 0.196 28.952 28.738 0.031 0.000 1.204 350 Q HN 0.440 nan 8.270 nan 0.000 0.400 351 S N 0.493 116.180 115.700 -0.023 0.000 2.368 351 S HA -0.028 4.441 4.470 -0.000 0.000 0.225 351 S C 0.467 175.032 174.600 -0.059 0.000 1.030 351 S CA 0.629 58.815 58.200 -0.023 0.000 0.999 351 S CB 0.425 63.639 63.200 0.024 0.000 0.844 351 S HN 0.435 nan 8.310 nan 0.000 0.459 352 V N 2.351 122.227 119.914 -0.063 0.000 2.357 352 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 352 V C -0.070 175.933 176.094 -0.151 0.000 1.018 352 V CA -0.474 61.769 62.300 -0.095 0.000 0.841 352 V CB 1.368 33.149 31.823 -0.071 0.000 0.991 352 V HN 0.142 nan 8.190 nan 0.000 0.437 353 R N 4.946 125.300 120.500 -0.243 0.000 2.335 353 R HA 0.437 4.776 4.340 -0.000 0.000 0.302 353 R C -0.799 175.269 176.300 -0.386 0.000 1.147 353 R CA -0.600 55.209 56.100 -0.485 0.000 1.111 353 R CB 1.070 30.946 30.300 -0.706 0.000 1.122 353 R HN 0.633 nan 8.270 nan 0.000 0.557 354 L N 2.535 123.616 121.223 -0.236 0.000 2.678 354 L HA 0.036 4.376 4.340 -0.000 0.000 0.276 354 L C 1.241 178.173 176.870 0.103 0.000 1.142 354 L CA 0.736 55.479 54.840 -0.161 0.000 0.961 354 L CB 0.404 42.111 42.059 -0.586 0.000 1.291 354 L HN 0.959 nan 8.230 nan 0.000 0.476 355 G N 1.906 110.762 108.800 0.094 0.000 2.134 355 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.209 355 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.209 355 G C 0.296 175.311 174.900 0.192 0.000 0.993 355 G CA 0.075 45.297 45.100 0.204 0.000 0.669 355 G HN 0.604 nan 8.290 nan 0.000 0.519 356 S N 0.155 115.878 115.700 0.038 0.000 2.429 356 S HA 0.282 4.752 4.470 -0.000 0.000 0.292 356 S C 1.249 175.910 174.600 0.102 0.000 1.183 356 S CA 0.368 58.572 58.200 0.007 0.000 1.088 356 S CB -0.123 62.971 63.200 -0.177 0.000 1.018 356 S HN 0.468 nan 8.310 nan 0.000 0.511 357 W N 5.156 126.448 121.300 -0.013 0.000 2.409 357 W HA -0.106 4.553 4.660 -0.000 0.000 0.299 357 W C 1.539 178.015 176.519 -0.072 0.000 1.203 357 W CA 1.192 58.528 57.345 -0.015 0.000 1.298 357 W CB -0.390 29.089 29.460 0.031 0.000 1.127 357 W HN 0.824 nan 8.180 nan 0.000 0.528 358 D N 0.382 120.844 120.400 0.103 0.000 2.133 358 D HA -0.247 4.393 4.640 -0.000 0.000 0.192 358 D C 2.085 178.332 176.300 -0.088 0.000 1.001 358 D CA 1.847 55.862 54.000 0.026 0.000 0.844 358 D CB -0.004 40.831 40.800 0.058 0.000 0.944 358 D HN 0.249 nan 8.370 nan 0.000 0.447 359 R N -0.072 120.368 120.500 -0.100 0.000 2.096 359 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 359 R C 2.507 178.701 176.300 -0.177 0.000 1.127 359 R CA 1.072 57.120 56.100 -0.088 0.000 0.968 359 R CB -0.496 29.764 30.300 -0.068 0.000 0.861 359 R HN 0.168 nan 8.270 nan 0.000 0.440 360 G N 1.204 109.718 108.800 -0.478 0.000 2.453 360 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 360 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 360 G C 1.469 175.700 174.900 -1.115 0.000 1.201 360 G CA 0.688 45.195 45.100 -0.988 0.000 0.784 360 G HN 0.119 nan 8.290 nan 0.000 0.545 361 M N 0.082 119.035 119.600 -1.078 0.000 2.103 361 M HA -0.246 4.234 4.480 -0.000 0.000 0.255 361 M C 2.827 179.077 176.300 -0.083 0.000 1.074 361 M CA 1.935 57.026 55.300 -0.348 0.000 1.090 361 M CB -0.501 32.033 32.600 -0.109 0.000 1.325 361 M HN 0.328 nan 8.290 nan 0.000 0.403 362 Q N -1.169 118.593 119.800 -0.062 0.000 2.124 362 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 362 Q C 1.868 177.880 176.000 0.020 0.000 0.977 362 Q CA 1.625 57.453 55.803 0.042 0.000 0.850 362 Q CB -0.237 28.532 28.738 0.053 0.000 0.901 362 Q HN 0.505 nan 8.270 nan 0.000 0.429 363 Y N 0.983 121.188 120.300 -0.158 0.000 2.089 363 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 363 Y C 2.812 178.465 175.900 -0.412 0.000 1.139 363 Y CA 1.902 59.858 58.100 -0.240 0.000 1.123 363 Y CB -0.284 38.043 38.460 -0.222 0.000 0.980 363 Y HN 0.128 nan 8.280 nan 0.000 0.493 364 S N -1.030 114.655 115.700 -0.026 0.000 2.348 364 S HA -0.305 4.165 4.470 -0.000 0.000 0.221 364 S C 1.991 176.529 174.600 -0.103 0.000 1.033 364 S CA 1.496 59.683 58.200 -0.021 0.000 1.010 364 S CB -1.120 62.312 63.200 0.388 0.000 0.891 364 S HN 0.623 nan 8.310 nan 0.000 0.442 365 H N 1.757 120.782 119.070 -0.074 0.000 2.394 365 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 365 H C 1.824 177.034 175.328 -0.198 0.000 1.113 365 H CA 1.794 57.803 56.048 -0.064 0.000 1.277 365 H CB -0.232 29.531 29.762 0.002 0.000 1.370 365 H HN 0.430 nan 8.280 nan 0.000 0.506 366 S N 0.215 115.649 115.700 -0.444 0.000 2.387 366 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 366 S C 2.352 176.287 174.600 -1.108 0.000 1.026 366 S CA 1.084 58.720 58.200 -0.940 0.000 0.972 366 S CB -0.027 62.594 63.200 -0.965 0.000 0.814 366 S HN 0.378 nan 8.310 nan 0.000 0.477 367 I N 1.119 121.004 120.570 -1.142 0.000 2.286 367 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 367 I C 2.041 177.762 176.117 -0.661 0.000 1.104 367 I CA 0.937 61.477 61.300 -1.266 0.000 1.397 367 I CB -0.414 36.465 38.000 -1.869 0.000 1.072 367 I HN 0.208 nan 8.210 nan 0.000 0.417 368 I N 0.681 120.988 120.570 -0.439 0.000 2.091 368 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 368 I C 2.633 178.675 176.117 -0.125 0.000 1.061 368 I CA 1.871 63.108 61.300 -0.105 0.000 1.317 368 I CB -0.665 37.362 38.000 0.045 0.000 1.031 368 I HN 0.225 nan 8.210 nan 0.000 0.401 369 T N -0.056 114.380 114.554 -0.196 0.000 2.665 369 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 369 T C 2.129 176.884 174.700 0.091 0.000 1.035 369 T CA 1.831 63.904 62.100 -0.045 0.000 1.151 369 T CB -0.316 68.486 68.868 -0.111 0.000 0.862 369 T HN 0.271 nan 8.240 nan 0.000 0.438 370 S N 1.043 116.732 115.700 -0.019 0.000 2.380 370 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 370 S C 1.941 176.593 174.600 0.087 0.000 1.050 370 S CA 1.443 59.713 58.200 0.117 0.000 1.100 370 S CB -0.540 62.673 63.200 0.023 0.000 0.984 370 S HN 0.392 nan 8.310 nan 0.000 0.434 371 L N 0.761 121.975 121.223 -0.015 0.000 2.217 371 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 371 L C 2.009 178.788 176.870 -0.152 0.000 1.107 371 L CA 0.572 55.387 54.840 -0.041 0.000 0.783 371 L CB -0.393 41.660 42.059 -0.009 0.000 0.919 371 L HN 0.272 nan 8.230 nan 0.000 0.442 372 L N -1.532 119.603 121.223 -0.146 0.000 2.376 372 L HA -0.150 4.189 4.340 -0.000 0.000 0.219 372 L C 0.657 177.158 176.870 -0.614 0.000 1.133 372 L CA 0.858 55.488 54.840 -0.351 0.000 0.816 372 L CB -0.116 41.806 42.059 -0.228 0.000 0.933 372 L HN 0.249 nan 8.230 nan 0.000 0.449 373 Y N -1.029 119.121 120.300 -0.251 0.000 2.722 373 Y HA 0.244 4.794 4.550 -0.000 0.000 0.314 373 Y C 0.325 176.163 175.900 -0.102 0.000 1.008 373 Y CA -0.713 57.266 58.100 -0.201 0.000 1.294 373 Y CB -0.426 38.039 38.460 0.008 0.000 1.231 373 Y HN 0.132 nan 8.280 nan 0.000 0.558 374 H N -2.500 116.528 119.070 -0.070 0.000 3.257 374 H HA -0.141 4.415 4.556 -0.000 0.000 0.222 374 H C -0.192 175.130 175.328 -0.010 0.000 1.143 374 H CA 0.542 56.514 56.048 -0.127 0.000 1.152 374 H CB -1.595 27.941 29.762 -0.376 0.000 1.188 374 H HN 0.105 nan 8.280 nan 0.000 0.315 375 V N 2.328 122.308 119.914 0.110 0.000 2.530 375 V HA 0.085 4.204 4.120 -0.000 0.000 0.282 375 V C 1.966 178.098 176.094 0.064 0.000 1.048 375 V CA 0.519 62.887 62.300 0.113 0.000 0.997 375 V CB 1.646 33.547 31.823 0.128 0.000 0.987 375 V HN 0.293 nan 8.190 nan 0.000 0.477 376 V N 1.456 121.426 119.914 0.093 0.000 3.649 376 V HA 0.642 4.762 4.120 -0.000 0.000 0.275 376 V C 0.708 176.773 176.094 -0.048 0.000 1.281 376 V CA 0.788 63.136 62.300 0.078 0.000 1.143 376 V CB -0.395 31.540 31.823 0.186 0.000 0.892 376 V HN 1.094 nan 8.190 nan 0.000 0.441 377 G N -1.368 107.285 108.800 -0.244 0.000 2.443 377 G HA2 0.373 4.333 3.960 -0.000 0.000 0.303 377 G HA3 0.373 4.333 3.960 -0.000 0.000 0.303 377 G C -2.288 172.109 174.900 -0.838 0.000 1.613 377 G CA -0.597 44.135 45.100 -0.612 0.000 0.879 377 G HN 0.282 nan 8.290 nan 0.000 0.632 378 W N 1.298 122.011 121.300 -0.979 0.000 2.739 378 W HA 0.708 5.368 4.660 -0.000 0.000 0.331 378 W C -0.444 175.798 176.519 -0.461 0.000 1.049 378 W CA -0.395 56.565 57.345 -0.642 0.000 1.234 378 W CB 2.654 31.880 29.460 -0.391 0.000 1.404 378 W HN 0.536 nan 8.180 nan 0.000 0.477 379 T N 4.547 118.813 114.554 -0.480 0.000 2.890 379 T HA 0.095 4.445 4.350 -0.000 0.000 0.295 379 T C -0.786 173.688 174.700 -0.376 0.000 0.993 379 T CA -0.531 61.384 62.100 -0.308 0.000 0.979 379 T CB 1.181 69.933 68.868 -0.193 0.000 0.967 379 T HN 0.348 nan 8.240 nan 0.000 0.441 380 D N 1.027 121.352 120.400 -0.125 0.000 2.363 380 D HA 0.158 4.798 4.640 -0.000 0.000 0.240 380 D C 0.631 176.971 176.300 0.066 0.000 1.236 380 D CA -0.371 53.636 54.000 0.012 0.000 0.927 380 D CB 0.839 41.792 40.800 0.255 0.000 1.150 380 D HN 0.579 nan 8.370 nan 0.000 0.458 381 W N 1.041 122.239 121.300 -0.171 0.000 2.283 381 W HA 0.063 4.723 4.660 -0.000 0.000 0.292 381 W C 0.147 176.544 176.519 -0.203 0.000 0.960 381 W CA -0.373 56.844 57.345 -0.213 0.000 1.255 381 W CB -0.032 29.271 29.460 -0.261 0.000 1.252 381 W HN 0.274 nan 8.180 nan 0.000 0.479 382 N N 2.302 120.705 118.700 -0.494 0.000 2.499 382 N HA 0.102 4.842 4.740 -0.000 0.000 0.281 382 N C 0.745 176.102 175.510 -0.256 0.000 1.098 382 N CA -0.147 52.520 53.050 -0.638 0.000 0.979 382 N CB 1.947 39.850 38.487 -0.973 0.000 1.121 382 N HN 0.274 nan 8.380 nan 0.000 0.466 383 L N 0.785 121.900 121.223 -0.180 0.000 2.083 383 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 383 L C 0.918 177.848 176.870 0.101 0.000 1.083 383 L CA 1.016 55.833 54.840 -0.039 0.000 0.752 383 L CB -0.127 41.916 42.059 -0.026 0.000 0.899 383 L HN 0.629 nan 8.230 nan 0.000 0.433 384 A N -0.982 121.812 122.820 -0.044 0.000 2.566 384 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 384 A C -1.136 176.390 177.584 -0.097 0.000 1.059 384 A CA -0.520 51.497 52.037 -0.034 0.000 0.691 384 A CB 1.335 20.318 19.000 -0.029 0.000 1.282 384 A HN 0.001 nan 8.150 nan 0.000 0.401 385 L N 0.715 121.900 121.223 -0.063 0.000 2.251 385 L HA 0.566 4.906 4.340 -0.000 0.000 0.244 385 L C -0.106 176.768 176.870 0.007 0.000 1.095 385 L CA -1.214 53.602 54.840 -0.041 0.000 0.910 385 L CB 2.077 44.099 42.059 -0.062 0.000 1.516 385 L HN 0.980 nan 8.230 nan 0.000 0.429 386 N N -1.051 117.667 118.700 0.029 0.000 2.491 386 N HA 0.423 5.163 4.740 -0.000 0.000 0.279 386 N C -2.522 173.011 175.510 0.039 0.000 1.236 386 N CA -1.769 51.307 53.050 0.044 0.000 0.982 386 N CB 0.176 38.691 38.487 0.047 0.000 1.194 386 N HN 0.106 nan 8.380 nan 0.000 0.582 387 P HA -0.014 nan 4.420 nan 0.000 0.226 387 P C 0.457 177.760 177.300 0.005 0.000 1.153 387 P CA 1.014 64.120 63.100 0.011 0.000 0.777 387 P CB 0.224 31.934 31.700 0.018 0.000 0.794 388 E N -0.829 119.387 120.200 0.026 0.000 2.076 388 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 388 E C 1.585 178.203 176.600 0.031 0.000 0.979 388 E CA 1.307 57.725 56.400 0.031 0.000 0.807 388 E CB -0.837 28.886 29.700 0.039 0.000 0.761 388 E HN 0.243 nan 8.360 nan 0.000 0.454 389 G N 0.127 108.949 108.800 0.038 0.000 2.157 389 G HA2 0.028 3.988 3.960 -0.000 0.000 0.114 389 G HA3 0.028 3.988 3.960 -0.000 0.000 0.114 389 G C 0.298 175.267 174.900 0.114 0.000 1.041 389 G CA -0.115 45.012 45.100 0.046 0.000 0.714 389 G HN 0.601 nan 8.290 nan 0.000 0.492 390 G N -0.663 108.199 108.800 0.103 0.000 3.222 390 G HA2 0.881 4.841 3.960 -0.000 0.000 0.263 390 G HA3 0.881 4.841 3.960 -0.000 0.000 0.263 390 G C -3.085 171.891 174.900 0.125 0.000 1.312 390 G CA -1.042 44.129 45.100 0.120 0.000 0.934 390 G HN 0.168 nan 8.290 nan 0.000 0.577 391 P HA 0.172 nan 4.420 nan 0.000 0.287 391 P C -1.212 176.071 177.300 -0.027 0.000 1.307 391 P CA -0.244 62.886 63.100 0.050 0.000 0.777 391 P CB 1.109 32.847 31.700 0.062 0.000 0.883 392 N N 4.224 122.823 118.700 -0.169 0.000 2.399 392 N HA 0.076 4.815 4.740 -0.000 0.000 0.280 392 N C 1.150 176.591 175.510 -0.115 0.000 1.008 392 N CA -0.687 52.126 53.050 -0.394 0.000 0.894 392 N CB 1.114 39.114 38.487 -0.811 0.000 1.273 392 N HN 0.495 nan 8.380 nan 0.000 0.486 393 W N 4.765 125.991 121.300 -0.122 0.000 2.721 393 W HA 0.032 4.692 4.660 -0.000 0.000 0.245 393 W C -0.548 175.975 176.519 0.006 0.000 1.276 393 W CA 0.105 57.430 57.345 -0.034 0.000 1.342 393 W CB -0.362 29.092 29.460 -0.010 0.000 1.135 393 W HN 0.238 nan 8.180 nan 0.000 0.654 394 V N 0.489 120.134 119.914 -0.449 0.000 2.948 394 V HA 0.315 4.434 4.120 -0.000 0.000 0.234 394 V C 0.457 176.472 176.094 -0.132 0.000 1.205 394 V CA 0.676 62.728 62.300 -0.413 0.000 1.234 394 V CB -0.044 31.460 31.823 -0.530 0.000 1.020 394 V HN -0.003 nan 8.190 nan 0.000 0.491 395 R N 0.404 120.886 120.500 -0.031 0.000 2.858 395 R HA 0.252 4.592 4.340 -0.000 0.000 0.252 395 R C -1.751 174.637 176.300 0.148 0.000 1.063 395 R CA -0.613 55.529 56.100 0.069 0.000 0.955 395 R CB 1.069 31.431 30.300 0.103 0.000 1.259 395 R HN 0.301 nan 8.270 nan 0.000 0.477 396 N N 3.844 122.603 118.700 0.099 0.000 2.468 396 N HA 0.139 4.879 4.740 -0.000 0.000 0.265 396 N C -0.001 175.679 175.510 0.283 0.000 1.199 396 N CA 0.235 53.350 53.050 0.108 0.000 0.928 396 N CB 0.085 38.613 38.487 0.068 0.000 1.059 396 N HN 0.538 nan 8.380 nan 0.000 0.467 397 F N -1.463 118.559 119.950 0.121 0.000 2.974 397 F HA 0.347 4.874 4.527 -0.000 0.000 0.357 397 F C -0.464 175.428 175.800 0.153 0.000 1.114 397 F CA -0.709 57.371 58.000 0.133 0.000 1.099 397 F CB 0.094 39.193 39.000 0.165 0.000 1.205 397 F HN 0.121 nan 8.300 nan 0.000 0.535 398 V N -1.473 118.303 119.914 -0.230 0.000 2.841 398 V HA 0.513 4.633 4.120 -0.000 0.000 0.310 398 V C -0.713 175.327 176.094 -0.090 0.000 1.090 398 V CA -0.843 61.370 62.300 -0.145 0.000 0.930 398 V CB 1.679 33.373 31.823 -0.214 0.000 1.014 398 V HN 0.029 nan 8.190 nan 0.000 0.425 399 D N 1.168 121.533 120.400 -0.057 0.000 2.346 399 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 399 D C -0.026 176.234 176.300 -0.067 0.000 1.308 399 D CA 0.533 54.498 54.000 -0.058 0.000 0.987 399 D CB 1.744 42.513 40.800 -0.052 0.000 1.114 399 D HN 0.945 nan 8.370 nan 0.000 0.529 400 S N -1.584 114.084 115.700 -0.054 0.000 2.596 400 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 400 S C -2.329 172.271 174.600 -0.000 0.000 1.155 400 S CA -1.113 57.063 58.200 -0.041 0.000 0.827 400 S CB 1.656 64.804 63.200 -0.087 0.000 1.130 400 S HN 0.137 nan 8.310 nan 0.000 0.467 401 P HA 0.246 nan 4.420 nan 0.000 0.220 401 P C -0.268 177.099 177.300 0.113 0.000 1.152 401 P CA 0.853 64.015 63.100 0.103 0.000 0.812 401 P CB 0.096 31.934 31.700 0.230 0.000 0.792 402 I N 0.256 120.882 120.570 0.093 0.000 2.378 402 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 402 I C -0.392 175.751 176.117 0.043 0.000 0.992 402 I CA -0.962 60.345 61.300 0.011 0.000 1.154 402 I CB 1.726 39.647 38.000 -0.132 0.000 1.315 402 I HN -0.256 nan 8.210 nan 0.000 0.448 403 I N 7.153 127.790 120.570 0.112 0.000 2.377 403 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 403 I C 0.005 176.220 176.117 0.164 0.000 0.987 403 I CA -0.842 60.535 61.300 0.130 0.000 1.185 403 I CB 1.710 39.800 38.000 0.150 0.000 1.341 403 I HN 0.107 nan 8.210 nan 0.000 0.455 404 V N 5.357 125.325 119.914 0.090 0.000 2.364 404 V HA 0.209 4.328 4.120 -0.000 0.000 0.272 404 V C 0.193 176.331 176.094 0.073 0.000 1.036 404 V CA -0.463 61.875 62.300 0.063 0.000 0.880 404 V CB 1.347 33.178 31.823 0.014 0.000 0.991 404 V HN 0.584 nan 8.190 nan 0.000 0.460 405 D N 4.212 124.634 120.400 0.036 0.000 2.767 405 D HA 0.195 4.835 4.640 -0.000 0.000 0.241 405 D C 1.366 177.691 176.300 0.042 0.000 1.187 405 D CA -0.125 53.925 54.000 0.083 0.000 0.999 405 D CB 0.380 41.273 40.800 0.154 0.000 1.042 405 D HN 0.576 nan 8.370 nan 0.000 0.510 406 I N 1.192 121.788 120.570 0.044 0.000 2.191 406 I HA -0.429 3.741 4.170 -0.000 0.000 0.248 406 I C 1.974 178.113 176.117 0.036 0.000 1.061 406 I CA 2.180 63.501 61.300 0.036 0.000 1.329 406 I CB 0.079 38.100 38.000 0.036 0.000 1.024 406 I HN 0.341 nan 8.210 nan 0.000 0.423 407 T N -1.999 112.582 114.554 0.046 0.000 2.867 407 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 407 T C 1.657 176.381 174.700 0.039 0.000 1.057 407 T CA 1.411 63.537 62.100 0.044 0.000 1.136 407 T CB -0.290 68.610 68.868 0.053 0.000 0.874 407 T HN 0.447 nan 8.240 nan 0.000 0.466 408 K N 0.480 120.904 120.400 0.041 0.000 2.399 408 K HA 0.182 4.501 4.320 -0.000 0.000 0.204 408 K C 0.440 177.040 176.600 0.000 0.000 1.023 408 K CA 0.347 56.651 56.287 0.029 0.000 1.127 408 K CB 0.209 32.742 32.500 0.055 0.000 0.856 408 K HN 0.282 nan 8.250 nan 0.000 0.514 409 D N 1.779 122.182 120.400 0.005 0.000 2.913 409 D HA -0.190 4.450 4.640 -0.000 0.000 0.228 409 D C -0.296 175.988 176.300 -0.026 0.000 1.180 409 D CA 1.522 55.524 54.000 0.003 0.000 0.761 409 D CB -0.631 40.175 40.800 0.010 0.000 1.085 409 D HN 0.429 nan 8.370 nan 0.000 0.420 410 T N -2.324 112.170 114.554 -0.100 0.000 2.952 410 T HA 0.668 5.018 4.350 -0.000 0.000 0.286 410 T C 0.062 174.579 174.700 -0.304 0.000 1.024 410 T CA -0.674 61.268 62.100 -0.262 0.000 1.029 410 T CB 1.534 70.192 68.868 -0.350 0.000 1.094 410 T HN 0.351 nan 8.240 nan 0.000 0.515 411 F N -1.001 118.672 119.950 -0.461 0.000 2.599 411 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 411 F C -1.819 173.675 175.800 -0.511 0.000 1.076 411 F CA -1.888 55.806 58.000 -0.510 0.000 0.937 411 F CB 1.057 39.901 39.000 -0.261 0.000 1.282 411 F HN 0.605 nan 8.300 nan 0.000 0.460 412 Y N 0.409 120.806 120.300 0.160 0.000 2.446 412 Y HA 0.636 5.185 4.550 -0.000 0.000 0.338 412 Y C -0.527 175.399 175.900 0.042 0.000 1.055 412 Y CA -1.140 56.994 58.100 0.056 0.000 1.101 412 Y CB 2.121 40.622 38.460 0.068 0.000 1.221 412 Y HN 0.460 nan 8.280 nan 0.000 0.460 413 K N 2.751 123.247 120.400 0.161 0.000 2.449 413 K HA 0.263 4.583 4.320 -0.000 0.000 0.257 413 K C -0.676 176.073 176.600 0.250 0.000 0.989 413 K CA -0.737 55.555 56.287 0.008 0.000 0.916 413 K CB 1.035 33.349 32.500 -0.310 0.000 1.136 413 K HN 0.531 nan 8.250 nan 0.000 0.439 414 Q N 2.339 122.261 119.800 0.203 0.000 2.417 414 Q HA 0.049 4.388 4.340 -0.000 0.000 0.241 414 Q C -1.712 174.515 176.000 0.379 0.000 1.008 414 Q CA -1.550 54.388 55.803 0.226 0.000 0.901 414 Q CB 0.307 29.104 28.738 0.097 0.000 1.259 414 Q HN 0.294 nan 8.270 nan 0.000 0.489 415 P HA -0.197 nan 4.420 nan 0.000 0.216 415 P C 1.329 178.780 177.300 0.251 0.000 1.150 415 P CA 1.545 64.888 63.100 0.405 0.000 0.843 415 P CB 0.051 31.913 31.700 0.270 0.000 0.787 416 M N -2.260 117.337 119.600 -0.005 0.000 2.113 416 M HA -0.249 4.230 4.480 -0.000 0.000 0.255 416 M C 2.025 178.269 176.300 -0.094 0.000 1.073 416 M CA 2.115 57.273 55.300 -0.235 0.000 1.091 416 M CB -0.895 31.480 32.600 -0.375 0.000 1.309 416 M HN -0.071 nan 8.290 nan 0.000 0.407 417 F N -0.175 119.711 119.950 -0.107 0.000 2.095 417 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 417 F C 1.771 177.453 175.800 -0.196 0.000 1.104 417 F CA 1.670 59.549 58.000 -0.202 0.000 1.232 417 F CB -0.408 38.363 39.000 -0.381 0.000 0.987 417 F HN 0.065 nan 8.300 nan 0.000 0.475 418 Y N -0.673 119.812 120.300 0.308 0.000 2.286 418 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 418 Y C 2.705 178.728 175.900 0.206 0.000 1.124 418 Y CA 1.637 59.896 58.100 0.265 0.000 1.178 418 Y CB -1.109 37.598 38.460 0.411 0.000 1.010 418 Y HN 0.156 nan 8.280 nan 0.000 0.536 419 H N -0.448 118.720 119.070 0.163 0.000 2.457 419 H HA -0.128 4.427 4.556 -0.000 0.000 0.297 419 H C 2.010 177.425 175.328 0.144 0.000 1.092 419 H CA 1.495 57.580 56.048 0.062 0.000 1.309 419 H CB -0.004 29.683 29.762 -0.125 0.000 1.382 419 H HN 0.368 nan 8.280 nan 0.000 0.535 420 L N -0.628 120.661 121.223 0.111 0.000 2.127 420 L HA 0.005 4.344 4.340 -0.000 0.000 0.203 420 L C 2.874 179.749 176.870 0.008 0.000 1.080 420 L CA 0.823 55.691 54.840 0.047 0.000 0.768 420 L CB -0.335 41.713 42.059 -0.017 0.000 0.924 420 L HN 0.224 nan 8.230 nan 0.000 0.444 421 G N -1.557 107.140 108.800 -0.172 0.000 2.450 421 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 421 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 421 G C 1.375 176.158 174.900 -0.195 0.000 1.130 421 G CA 0.474 45.394 45.100 -0.301 0.000 0.760 421 G HN 0.415 nan 8.290 nan 0.000 0.557 422 H N -0.854 118.169 119.070 -0.079 0.000 2.518 422 H HA -0.020 4.536 4.556 -0.000 0.000 0.289 422 H C 1.808 176.954 175.328 -0.304 0.000 1.051 422 H CA 1.102 57.079 56.048 -0.118 0.000 1.280 422 H CB 0.107 29.709 29.762 -0.267 0.000 1.380 422 H HN 0.481 nan 8.280 nan 0.000 0.566 423 F N -0.100 119.756 119.950 -0.158 0.000 2.387 423 F HA -0.069 4.458 4.527 -0.000 0.000 0.278 423 F C 2.828 178.236 175.800 -0.653 0.000 1.010 423 F CA 0.661 58.404 58.000 -0.429 0.000 1.236 423 F CB -0.672 37.891 39.000 -0.729 0.000 1.137 423 F HN -0.021 nan 8.300 nan 0.000 0.604 424 S N 0.377 115.720 115.700 -0.595 0.000 2.419 424 S HA -0.252 4.218 4.470 -0.000 0.000 0.235 424 S C 1.875 176.271 174.600 -0.340 0.000 1.019 424 S CA 1.524 59.418 58.200 -0.510 0.000 0.982 424 S CB -0.626 62.486 63.200 -0.146 0.000 0.789 424 S HN 0.414 nan 8.310 nan 0.000 0.490 425 K N 0.127 120.192 120.400 -0.558 0.000 2.305 425 K HA 0.152 4.472 4.320 -0.000 0.000 0.199 425 K C 0.496 176.578 176.600 -0.864 0.000 1.047 425 K CA 0.674 56.445 56.287 -0.860 0.000 0.976 425 K CB -0.022 31.590 32.500 -1.481 0.000 0.765 425 K HN 0.531 nan 8.250 nan 0.000 0.474 426 F N 0.111 119.910 119.950 -0.251 0.000 2.706 426 F HA 0.332 4.859 4.527 -0.000 0.000 0.313 426 F C 0.095 175.872 175.800 -0.038 0.000 1.096 426 F CA -0.561 57.352 58.000 -0.144 0.000 1.219 426 F CB 0.925 39.782 39.000 -0.238 0.000 1.051 426 F HN -0.189 nan 8.300 nan 0.000 0.568 427 I N 3.072 123.652 120.570 0.016 0.000 2.668 427 I HA 0.255 4.424 4.170 -0.000 0.000 0.276 427 I C -2.355 173.757 176.117 -0.009 0.000 1.139 427 I CA -2.080 59.222 61.300 0.004 0.000 1.133 427 I CB 0.637 38.727 38.000 0.150 0.000 1.327 427 I HN -0.234 nan 8.210 nan 0.000 0.520 428 P HA -0.034 nan 4.420 nan 0.000 0.271 428 P C -0.097 177.170 177.300 -0.055 0.000 1.238 428 P CA -0.110 62.925 63.100 -0.109 0.000 0.794 428 P CB 0.743 32.326 31.700 -0.195 0.000 0.959 429 E N -0.465 119.712 120.200 -0.038 0.000 2.384 429 E HA 0.257 4.607 4.350 -0.000 0.000 0.266 429 E C 1.062 177.632 176.600 -0.049 0.000 1.012 429 E CA 0.673 57.045 56.400 -0.046 0.000 0.901 429 E CB -0.512 29.148 29.700 -0.066 0.000 0.967 429 E HN 0.742 nan 8.360 nan 0.000 0.435 430 G N 2.926 111.707 108.800 -0.032 0.000 2.254 430 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.225 430 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.225 430 G C 0.212 175.104 174.900 -0.012 0.000 1.003 430 G CA 0.100 45.189 45.100 -0.017 0.000 0.622 430 G HN 0.617 nan 8.290 nan 0.000 0.507 431 S N 0.354 116.034 115.700 -0.034 0.000 2.566 431 S HA 0.419 4.889 4.470 -0.000 0.000 0.280 431 S C 0.175 174.794 174.600 0.030 0.000 1.343 431 S CA 0.759 58.945 58.200 -0.024 0.000 1.036 431 S CB 1.495 64.661 63.200 -0.057 0.000 0.866 431 S HN 0.759 nan 8.310 nan 0.000 0.526 432 Q N 1.359 121.187 119.800 0.047 0.000 2.321 432 Q HA 0.319 4.659 4.340 -0.000 0.000 0.270 432 Q C -0.540 175.520 176.000 0.099 0.000 1.032 432 Q CA -0.723 55.124 55.803 0.074 0.000 0.784 432 Q CB 1.109 29.884 28.738 0.062 0.000 1.264 432 Q HN 0.621 nan 8.270 nan 0.000 0.448 433 R N 2.370 122.951 120.500 0.135 0.000 2.585 433 R HA 0.193 4.532 4.340 -0.000 0.000 0.275 433 R C -0.530 175.930 176.300 0.267 0.000 1.018 433 R CA 0.358 56.557 56.100 0.164 0.000 1.072 433 R CB 0.297 30.675 30.300 0.130 0.000 0.953 433 R HN 0.511 nan 8.270 nan 0.000 0.419 434 V N 0.877 120.935 119.914 0.240 0.000 3.102 434 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 434 V C 0.451 176.731 176.094 0.310 0.000 1.135 434 V CA -0.817 61.632 62.300 0.248 0.000 1.022 434 V CB 1.458 33.342 31.823 0.102 0.000 1.056 434 V HN 0.860 nan 8.190 nan 0.000 0.436 435 G N 0.399 109.390 108.800 0.320 0.000 2.630 435 G HA2 0.463 4.423 3.960 -0.000 0.000 0.236 435 G HA3 0.463 4.423 3.960 -0.000 0.000 0.236 435 G C -0.927 174.059 174.900 0.143 0.000 1.248 435 G CA 0.155 45.435 45.100 0.300 0.000 0.844 435 G HN 1.495 nan 8.290 nan 0.000 0.588 436 L N 1.493 122.772 121.223 0.094 0.000 2.753 436 L HA 0.391 4.731 4.340 -0.000 0.000 0.259 436 L C -0.805 176.088 176.870 0.038 0.000 0.958 436 L CA -0.437 54.438 54.840 0.058 0.000 0.955 436 L CB 1.959 44.046 42.059 0.047 0.000 1.317 436 L HN 0.371 nan 8.230 nan 0.000 0.436 437 V N 4.294 124.230 119.914 0.038 0.000 2.407 437 V HA 0.792 4.912 4.120 -0.000 0.000 0.278 437 V C 0.866 176.976 176.094 0.027 0.000 1.037 437 V CA -0.110 62.210 62.300 0.033 0.000 0.900 437 V CB 1.357 33.203 31.823 0.039 0.000 0.983 437 V HN 0.905 nan 8.190 nan 0.000 0.459 438 A N 3.734 126.568 122.820 0.024 0.000 2.425 438 A HA 0.446 4.766 4.320 -0.000 0.000 0.249 438 A C 1.360 178.962 177.584 0.030 0.000 1.084 438 A CA 0.337 52.389 52.037 0.024 0.000 0.781 438 A CB 0.479 19.493 19.000 0.023 0.000 1.019 438 A HN 1.139 nan 8.150 nan 0.000 0.490 439 S N 1.017 116.737 115.700 0.034 0.000 2.446 439 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 439 S C 0.636 175.256 174.600 0.033 0.000 1.016 439 S CA 0.805 59.029 58.200 0.040 0.000 0.943 439 S CB -0.296 62.936 63.200 0.054 0.000 0.786 439 S HN 0.923 nan 8.310 nan 0.000 0.508 440 Q N -0.294 119.523 119.800 0.028 0.000 2.626 440 Q HA 0.470 4.809 4.340 -0.000 0.000 0.300 440 Q C -1.368 174.646 176.000 0.023 0.000 0.988 440 Q CA -1.252 54.565 55.803 0.024 0.000 0.761 440 Q CB 0.996 29.747 28.738 0.020 0.000 1.494 440 Q HN 0.036 nan 8.270 nan 0.000 0.439 441 K N 1.073 121.487 120.400 0.023 0.000 2.382 441 K HA 0.130 4.450 4.320 -0.000 0.000 0.275 441 K C -1.122 175.491 176.600 0.021 0.000 1.009 441 K CA 0.496 56.798 56.287 0.025 0.000 0.970 441 K CB 0.191 32.706 32.500 0.025 0.000 0.934 441 K HN 0.821 nan 8.250 nan 0.000 0.479 442 N N 0.914 119.628 118.700 0.023 0.000 2.504 442 N HA 0.126 4.865 4.740 -0.000 0.000 0.268 442 N C -1.082 174.440 175.510 0.021 0.000 1.184 442 N CA -0.838 52.222 53.050 0.017 0.000 0.875 442 N CB 1.277 39.773 38.487 0.014 0.000 1.630 442 N HN 0.287 nan 8.380 nan 0.000 0.486 443 D N 0.551 120.957 120.400 0.011 0.000 2.338 443 D HA 0.104 4.744 4.640 -0.000 0.000 0.239 443 D C -0.024 176.286 176.300 0.016 0.000 1.095 443 D CA 0.488 54.493 54.000 0.009 0.000 0.888 443 D CB 0.020 40.814 40.800 -0.010 0.000 0.899 443 D HN 0.415 nan 8.370 nan 0.000 0.525 444 L N 0.588 121.826 121.223 0.024 0.000 2.344 444 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 444 L C 0.288 177.197 176.870 0.066 0.000 1.035 444 L CA -0.799 54.062 54.840 0.035 0.000 0.807 444 L CB 1.607 43.676 42.059 0.016 0.000 1.237 444 L HN -0.282 nan 8.230 nan 0.000 0.442 445 D N 1.744 122.199 120.400 0.092 0.000 2.217 445 D HA 0.609 5.249 4.640 -0.000 0.000 0.243 445 D C -0.633 175.719 176.300 0.087 0.000 1.054 445 D CA -0.087 53.983 54.000 0.116 0.000 0.838 445 D CB 2.485 43.403 40.800 0.197 0.000 1.162 445 D HN 0.578 nan 8.370 nan 0.000 0.472 446 A N 1.520 124.379 122.820 0.067 0.000 2.454 446 A HA 0.743 5.063 4.320 -0.000 0.000 0.302 446 A C -1.242 176.370 177.584 0.046 0.000 1.079 446 A CA -0.775 51.294 52.037 0.053 0.000 0.731 446 A CB 2.263 21.284 19.000 0.035 0.000 1.299 446 A HN 0.361 nan 8.150 nan 0.000 0.413 447 V N -0.096 119.849 119.914 0.052 0.000 2.969 447 V HA 0.806 4.926 4.120 -0.000 0.000 0.304 447 V C -0.966 175.156 176.094 0.047 0.000 1.192 447 V CA 0.262 62.589 62.300 0.045 0.000 0.962 447 V CB 1.952 33.821 31.823 0.077 0.000 1.045 447 V HN 2.125 nan 8.190 nan 0.000 0.428 448 A N 5.939 128.783 122.820 0.041 0.000 2.371 448 A HA 0.994 5.314 4.320 -0.000 0.000 0.311 448 A C -1.739 175.873 177.584 0.048 0.000 1.068 448 A CA -0.474 51.586 52.037 0.039 0.000 0.744 448 A CB 1.568 20.598 19.000 0.050 0.000 1.239 448 A HN 0.939 nan 8.150 nan 0.000 0.435 449 L N 0.744 121.984 121.223 0.028 0.000 2.397 449 L HA 0.735 5.075 4.340 -0.000 0.000 0.251 449 L C -0.321 176.559 176.870 0.016 0.000 1.064 449 L CA -0.349 54.521 54.840 0.050 0.000 0.859 449 L CB 1.930 44.035 42.059 0.078 0.000 1.468 449 L HN 0.794 nan 8.230 nan 0.000 0.411 450 M N 0.433 120.056 119.600 0.039 0.000 2.151 450 M HA 0.427 4.907 4.480 -0.000 0.000 0.290 450 M C -0.680 175.669 176.300 0.081 0.000 0.965 450 M CA -0.366 54.952 55.300 0.030 0.000 0.930 450 M CB 0.987 33.594 32.600 0.012 0.000 1.560 450 M HN 0.558 nan 8.290 nan 0.000 0.438 451 H N 4.258 123.299 119.070 -0.048 0.000 3.025 451 H HA -0.027 4.529 4.556 -0.000 0.000 0.365 451 H C -1.843 173.478 175.328 -0.013 0.000 1.204 451 H CA -0.031 56.005 56.048 -0.021 0.000 1.406 451 H CB 0.475 30.219 29.762 -0.029 0.000 1.355 451 H HN 0.515 nan 8.280 nan 0.000 0.610 452 P HA -0.161 nan 4.420 nan 0.000 0.216 452 P C 0.876 178.211 177.300 0.058 0.000 1.153 452 P CA 1.757 64.883 63.100 0.044 0.000 0.848 452 P CB 0.033 31.744 31.700 0.019 0.000 0.787 453 D N -1.485 118.968 120.400 0.089 0.000 2.378 453 D HA 0.038 4.678 4.640 -0.000 0.000 0.227 453 D C 1.259 177.575 176.300 0.027 0.000 1.012 453 D CA 0.811 54.840 54.000 0.049 0.000 0.905 453 D CB -1.115 39.712 40.800 0.044 0.000 0.895 453 D HN 0.225 nan 8.370 nan 0.000 0.532 454 G N -0.292 108.533 108.800 0.042 0.000 2.132 454 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.234 454 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.234 454 G C 0.244 175.121 174.900 -0.039 0.000 0.989 454 G CA 0.334 45.440 45.100 0.008 0.000 0.676 454 G HN 0.829 nan 8.290 nan 0.000 0.522 455 S N -0.528 115.128 115.700 -0.074 0.000 2.646 455 S HA 0.889 5.359 4.470 -0.000 0.000 0.276 455 S C 0.473 174.876 174.600 -0.328 0.000 1.222 455 S CA 0.235 58.306 58.200 -0.214 0.000 1.014 455 S CB 2.368 65.411 63.200 -0.261 0.000 0.991 455 S HN 1.834 nan 8.310 nan 0.000 0.533 456 A N 0.646 123.070 122.820 -0.661 0.000 2.279 456 A HA 0.796 5.116 4.320 -0.000 0.000 0.303 456 A C -0.271 176.889 177.584 -0.707 0.000 1.108 456 A CA -0.762 50.763 52.037 -0.854 0.000 0.830 456 A CB 0.833 18.845 19.000 -1.647 0.000 1.106 456 A HN 1.801 nan 8.150 nan 0.000 0.493 457 V N 1.612 121.254 119.914 -0.453 0.000 2.737 457 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 457 V C -1.680 174.342 176.094 -0.120 0.000 1.163 457 V CA -0.335 61.829 62.300 -0.227 0.000 0.925 457 V CB 1.656 33.463 31.823 -0.026 0.000 1.037 457 V HN 0.843 nan 8.190 nan 0.000 0.433 458 V N 7.085 126.990 119.914 -0.016 0.000 2.443 458 V HA 0.509 4.629 4.120 -0.000 0.000 0.293 458 V C -0.085 176.064 176.094 0.093 0.000 1.021 458 V CA -0.609 61.733 62.300 0.070 0.000 0.848 458 V CB 1.917 33.835 31.823 0.158 0.000 0.998 458 V HN 0.766 nan 8.190 nan 0.000 0.424 459 V N 5.762 125.675 119.914 -0.003 0.000 2.498 459 V HA 0.442 4.561 4.120 -0.000 0.000 0.279 459 V C -0.018 176.090 176.094 0.023 0.000 1.048 459 V CA -0.373 61.883 62.300 -0.073 0.000 0.967 459 V CB 1.615 33.221 31.823 -0.361 0.000 0.988 459 V HN 0.598 nan 8.190 nan 0.000 0.473 460 V N 6.100 126.055 119.914 0.068 0.000 2.444 460 V HA 0.441 4.561 4.120 -0.000 0.000 0.294 460 V C -0.427 175.689 176.094 0.037 0.000 1.022 460 V CA -0.563 61.779 62.300 0.070 0.000 0.850 460 V CB 1.584 33.469 31.823 0.102 0.000 0.992 460 V HN 0.695 nan 8.190 nan 0.000 0.426 461 L N 4.582 125.839 121.223 0.055 0.000 2.309 461 L HA 0.677 5.017 4.340 -0.000 0.000 0.282 461 L C -0.319 176.596 176.870 0.075 0.000 1.036 461 L CA 0.199 55.089 54.840 0.082 0.000 0.806 461 L CB 1.547 43.689 42.059 0.139 0.000 1.220 461 L HN 0.622 nan 8.230 nan 0.000 0.429 462 N N 3.532 122.286 118.700 0.090 0.000 2.446 462 N HA 0.387 5.127 4.740 -0.000 0.000 0.265 462 N C 0.045 175.610 175.510 0.091 0.000 0.975 462 N CA -0.295 52.785 53.050 0.050 0.000 0.928 462 N CB 1.371 39.855 38.487 -0.004 0.000 1.160 462 N HN 0.695 nan 8.380 nan 0.000 0.495 463 R N 0.507 121.030 120.500 0.038 0.000 2.362 463 R HA 0.126 4.466 4.340 -0.000 0.000 0.227 463 R C 0.692 176.898 176.300 -0.158 0.000 0.905 463 R CA -0.106 56.021 56.100 0.046 0.000 1.067 463 R CB 0.250 30.582 30.300 0.053 0.000 1.078 463 R HN 0.591 nan 8.270 nan 0.000 0.516 464 S N -0.303 115.256 115.700 -0.234 0.000 2.686 464 S HA 0.085 4.555 4.470 -0.000 0.000 0.270 464 S C 1.307 175.504 174.600 -0.672 0.000 1.194 464 S CA -0.261 57.746 58.200 -0.321 0.000 0.990 464 S CB 1.637 64.746 63.200 -0.152 0.000 1.029 464 S HN 0.133 nan 8.310 nan 0.000 0.560 465 S N -0.252 115.155 115.700 -0.488 0.000 2.458 465 S HA 0.155 4.625 4.470 -0.000 0.000 0.223 465 S C 0.427 174.914 174.600 -0.188 0.000 1.019 465 S CA -0.169 57.782 58.200 -0.416 0.000 0.937 465 S CB -0.532 62.639 63.200 -0.049 0.000 0.788 465 S HN 0.679 nan 8.310 nan 0.000 0.511 466 K N 2.401 122.719 120.400 -0.137 0.000 2.326 466 K HA 0.208 4.528 4.320 -0.000 0.000 0.275 466 K C -0.774 175.781 176.600 -0.075 0.000 1.018 466 K CA -0.429 55.813 56.287 -0.075 0.000 0.962 466 K CB 0.275 32.744 32.500 -0.052 0.000 0.953 466 K HN 0.290 nan 8.250 nan 0.000 0.475 467 D N 1.319 121.693 120.400 -0.044 0.000 2.400 467 D HA 0.064 4.704 4.640 -0.000 0.000 0.238 467 D C -0.391 175.887 176.300 -0.036 0.000 1.157 467 D CA 0.073 54.052 54.000 -0.035 0.000 0.889 467 D CB 0.887 41.678 40.800 -0.015 0.000 1.199 467 D HN -0.003 nan 8.370 nan 0.000 0.436 468 V N 3.289 123.180 119.914 -0.039 0.000 2.447 468 V HA 0.257 4.377 4.120 -0.000 0.000 0.292 468 V C -2.369 173.706 176.094 -0.030 0.000 1.021 468 V CA -1.653 60.626 62.300 -0.035 0.000 0.850 468 V CB 1.922 33.720 31.823 -0.041 0.000 1.005 468 V HN 0.390 nan 8.190 nan 0.000 0.426 469 P HA 0.422 nan 4.420 nan 0.000 0.276 469 P C -0.988 176.302 177.300 -0.018 0.000 1.235 469 P CA -0.244 62.848 63.100 -0.013 0.000 0.772 469 P CB 1.144 32.841 31.700 -0.006 0.000 0.871 470 L N 3.032 124.238 121.223 -0.028 0.000 2.455 470 L HA 0.619 4.958 4.340 -0.000 0.000 0.264 470 L C -1.109 175.721 176.870 -0.066 0.000 0.968 470 L CA -0.067 54.745 54.840 -0.048 0.000 0.827 470 L CB 2.233 44.243 42.059 -0.082 0.000 1.317 470 L HN 0.204 nan 8.230 nan 0.000 0.407 471 T N 5.878 120.406 114.554 -0.044 0.000 2.812 471 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 471 T C -0.340 174.285 174.700 -0.124 0.000 0.990 471 T CA -0.083 61.980 62.100 -0.062 0.000 0.960 471 T CB 0.849 69.750 68.868 0.055 0.000 0.948 471 T HN 0.458 nan 8.240 nan 0.000 0.438 472 I N 3.320 123.744 120.570 -0.245 0.000 2.330 472 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 472 I C 0.300 176.214 176.117 -0.338 0.000 1.001 472 I CA -0.800 60.337 61.300 -0.273 0.000 1.193 472 I CB 1.229 39.000 38.000 -0.382 0.000 1.345 472 I HN 0.352 nan 8.210 nan 0.000 0.461 473 K N 5.551 125.769 120.400 -0.303 0.000 2.172 473 K HA 0.234 4.554 4.320 -0.000 0.000 0.276 473 K C -0.941 175.448 176.600 -0.353 0.000 1.013 473 K CA -0.447 55.524 56.287 -0.528 0.000 0.913 473 K CB 1.142 33.283 32.500 -0.598 0.000 1.055 473 K HN 0.481 nan 8.250 nan 0.000 0.461 474 D N 5.528 125.691 120.400 -0.395 0.000 2.481 474 D HA 0.263 4.903 4.640 -0.000 0.000 0.246 474 D C -1.984 174.205 176.300 -0.184 0.000 1.109 474 D CA -2.500 51.414 54.000 -0.143 0.000 0.845 474 D CB 1.990 42.823 40.800 0.056 0.000 1.160 474 D HN 0.270 nan 8.370 nan 0.000 0.534 475 P HA -0.165 nan 4.420 nan 0.000 0.217 475 P C 0.894 178.156 177.300 -0.062 0.000 1.151 475 P CA 1.763 64.804 63.100 -0.098 0.000 0.849 475 P CB 0.317 31.993 31.700 -0.040 0.000 0.787 476 A N -1.479 121.331 122.820 -0.017 0.000 1.970 476 A HA -0.035 4.284 4.320 -0.000 0.000 0.216 476 A C 2.100 179.683 177.584 -0.003 0.000 1.170 476 A CA 1.518 53.560 52.037 0.008 0.000 0.645 476 A CB -0.995 18.032 19.000 0.044 0.000 0.816 476 A HN 0.087 nan 8.150 nan 0.000 0.447 477 V N -2.124 117.774 119.914 -0.028 0.000 2.788 477 V HA 0.501 4.621 4.120 -0.000 0.000 0.241 477 V C 1.406 177.427 176.094 -0.122 0.000 1.083 477 V CA 0.825 63.092 62.300 -0.055 0.000 1.103 477 V CB -0.776 31.012 31.823 -0.059 0.000 0.800 477 V HN 1.031 nan 8.190 nan 0.000 0.476 478 G N -0.089 108.564 108.800 -0.244 0.000 2.236 478 G HA2 0.036 3.996 3.960 -0.000 0.000 0.231 478 G HA3 0.036 3.996 3.960 -0.000 0.000 0.231 478 G C -1.386 173.209 174.900 -0.508 0.000 1.334 478 G CA -0.711 44.219 45.100 -0.284 0.000 1.137 478 G HN 0.065 nan 8.290 nan 0.000 0.482 479 F N 0.518 120.344 119.950 -0.207 0.000 2.443 479 F HA 0.730 5.257 4.527 -0.000 0.000 0.335 479 F C 0.549 176.188 175.800 -0.269 0.000 1.104 479 F CA -0.669 57.163 58.000 -0.281 0.000 1.013 479 F CB 2.056 40.866 39.000 -0.317 0.000 1.136 479 F HN 0.405 nan 8.300 nan 0.000 0.470 480 L N 4.321 125.407 121.223 -0.228 0.000 2.301 480 L HA 0.431 4.771 4.340 -0.000 0.000 0.278 480 L C -0.619 176.101 176.870 -0.250 0.000 1.022 480 L CA -0.527 54.127 54.840 -0.310 0.000 0.854 480 L CB 0.416 42.078 42.059 -0.662 0.000 1.226 480 L HN 0.520 nan 8.230 nan 0.000 0.429 481 E N 3.290 123.437 120.200 -0.087 0.000 2.259 481 E HA 0.304 4.654 4.350 -0.000 0.000 0.281 481 E C -0.452 176.123 176.600 -0.042 0.000 1.037 481 E CA 0.077 56.455 56.400 -0.038 0.000 0.854 481 E CB 1.922 31.643 29.700 0.035 0.000 1.051 481 E HN 0.542 nan 8.360 nan 0.000 0.409 482 T N 2.093 116.612 114.554 -0.058 0.000 2.762 482 T HA 0.652 5.001 4.350 -0.000 0.000 0.301 482 T C -1.194 173.516 174.700 0.017 0.000 1.299 482 T CA -0.562 61.542 62.100 0.007 0.000 1.005 482 T CB 0.904 69.762 68.868 -0.016 0.000 1.377 482 T HN 0.322 nan 8.240 nan 0.000 0.504 483 I N 1.902 122.508 120.570 0.060 0.000 2.608 483 I HA 0.517 4.687 4.170 -0.000 0.000 0.295 483 I C -0.347 175.762 176.117 -0.014 0.000 1.049 483 I CA -0.958 60.355 61.300 0.022 0.000 1.063 483 I CB 2.253 40.275 38.000 0.036 0.000 1.248 483 I HN 0.525 nan 8.210 nan 0.000 0.424 484 S N 6.876 122.525 115.700 -0.086 0.000 2.520 484 S HA 0.544 5.013 4.470 -0.000 0.000 0.324 484 S C -2.586 171.946 174.600 -0.113 0.000 1.069 484 S CA -1.560 56.517 58.200 -0.204 0.000 1.121 484 S CB 0.722 63.812 63.200 -0.185 0.000 0.971 484 S HN 0.214 nan 8.310 nan 0.000 0.463 485 P HA 0.233 nan 4.420 nan 0.000 0.272 485 P C 0.601 177.889 177.300 -0.020 0.000 1.223 485 P CA -0.049 63.043 63.100 -0.013 0.000 0.784 485 P CB 0.275 32.001 31.700 0.043 0.000 0.923 486 G N 1.243 110.019 108.800 -0.039 0.000 2.647 486 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.234 486 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.234 486 G C -0.639 174.256 174.900 -0.008 0.000 1.252 486 G CA -0.272 44.757 45.100 -0.119 0.000 0.846 486 G HN 0.566 nan 8.290 nan 0.000 0.589 487 Y N -0.602 119.767 120.300 0.114 0.000 2.981 487 Y HA -0.217 4.333 4.550 -0.000 0.000 0.204 487 Y C 1.331 177.392 175.900 0.268 0.000 1.265 487 Y CA 0.702 58.940 58.100 0.230 0.000 0.941 487 Y CB -1.649 36.848 38.460 0.062 0.000 1.254 487 Y HN 0.889 nan 8.280 nan 0.000 0.469 488 S N -0.091 115.855 115.700 0.411 0.000 2.732 488 S HA 0.890 5.360 4.470 -0.000 0.000 0.293 488 S C -0.962 173.842 174.600 0.341 0.000 1.159 488 S CA -0.732 57.709 58.200 0.402 0.000 0.847 488 S CB 2.986 66.307 63.200 0.201 0.000 1.169 488 S HN 0.514 nan 8.310 nan 0.000 0.501 489 I N 1.031 121.742 120.570 0.234 0.000 2.571 489 I HA 0.479 4.648 4.170 -0.000 0.000 0.286 489 I C -1.490 174.614 176.117 -0.022 0.000 1.134 489 I CA -0.269 60.992 61.300 -0.065 0.000 1.052 489 I CB 1.425 39.124 38.000 -0.501 0.000 1.237 489 I HN 0.891 nan 8.210 nan 0.000 0.435 490 H N 4.803 123.792 119.070 -0.133 0.000 2.492 490 H HA 0.504 5.060 4.556 -0.000 0.000 0.345 490 H C -0.863 174.432 175.328 -0.056 0.000 1.136 490 H CA -0.986 55.014 56.048 -0.080 0.000 1.202 490 H CB 2.058 31.791 29.762 -0.049 0.000 1.524 490 H HN 0.406 nan 8.280 nan 0.000 0.506 491 T N 3.652 118.233 114.554 0.045 0.000 2.833 491 T HA 0.213 4.563 4.350 -0.000 0.000 0.297 491 T C -0.807 173.768 174.700 -0.209 0.000 1.015 491 T CA -0.634 61.404 62.100 -0.103 0.000 0.963 491 T CB 0.097 68.787 68.868 -0.297 0.000 0.955 491 T HN 0.311 nan 8.240 nan 0.000 0.449 492 Y N 2.596 122.904 120.300 0.013 0.000 2.334 492 Y HA 0.698 5.248 4.550 -0.000 0.000 0.328 492 Y C 0.167 176.127 175.900 0.101 0.000 1.130 492 Y CA -1.038 57.148 58.100 0.143 0.000 1.163 492 Y CB 1.033 39.625 38.460 0.220 0.000 1.207 492 Y HN 0.435 nan 8.280 nan 0.000 0.471 493 L N 2.483 123.913 121.223 0.344 0.000 2.393 493 L HA 0.642 4.982 4.340 -0.000 0.000 0.260 493 L C -1.457 175.687 176.870 0.457 0.000 1.002 493 L CA -0.813 54.131 54.840 0.173 0.000 0.818 493 L CB 2.392 44.452 42.059 0.002 0.000 1.369 493 L HN 0.833 nan 8.230 nan 0.000 0.412 494 W N 0.035 121.379 121.300 0.074 0.000 3.298 494 W HA 0.629 5.289 4.660 -0.000 0.000 0.302 494 W C -1.676 174.864 176.519 0.035 0.000 1.255 494 W CA -1.018 56.378 57.345 0.086 0.000 1.196 494 W CB 0.689 30.224 29.460 0.126 0.000 1.364 494 W HN 0.257 nan 8.180 nan 0.000 0.566 495 R N 1.895 122.562 120.500 0.278 0.000 2.539 495 R HA 0.405 4.745 4.340 -0.000 0.000 0.275 495 R C 1.095 177.568 176.300 0.289 0.000 1.077 495 R CA -0.468 55.727 56.100 0.158 0.000 1.097 495 R CB 1.010 31.386 30.300 0.125 0.000 1.018 495 R HN 0.643 nan 8.270 nan 0.000 0.483 496 R N 0.810 121.407 120.500 0.162 0.000 2.254 496 R HA 0.071 4.411 4.340 -0.000 0.000 0.193 496 R C 0.539 176.907 176.300 0.113 0.000 0.929 496 R CA 0.374 56.587 56.100 0.188 0.000 1.038 496 R CB 0.534 30.898 30.300 0.106 0.000 1.009 496 R HN 0.577 nan 8.270 nan 0.000 0.512 497 Q N 0.000 119.844 119.800 0.073 0.000 2.315 497 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 497 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 497 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481