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 2f61_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 MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ 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 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 R N 2.078 122.518 120.500 -0.100 0.000 2.575 2 R HA 0.643 4.980 4.340 -0.005 0.000 0.293 2 R C -2.891 173.378 176.300 -0.052 0.000 0.983 2 R CA -1.721 54.326 56.100 -0.089 0.000 0.887 2 R CB 2.749 32.860 30.300 -0.315 0.000 1.184 2 R HN 0.603 nan 8.270 nan 0.000 0.445 3 P HA 0.038 nan 4.420 nan 0.000 0.274 3 P C -0.043 177.318 177.300 0.102 0.000 1.246 3 P CA -0.534 62.593 63.100 0.044 0.000 0.795 3 P CB 0.789 32.514 31.700 0.042 0.000 1.006 4 c N 2.916 121.539 118.600 0.039 0.000 2.637 4 c HA 0.244 4.812 4.570 -0.005 0.000 0.418 4 c C 0.525 174.645 174.090 0.050 0.000 1.319 4 c CA -0.541 55.820 56.329 0.054 0.000 1.949 4 c CB -1.754 40.745 42.510 -0.018 0.000 2.639 4 c HN 0.290 nan 8.230 nan 0.000 0.594 5 I N 9.071 129.677 120.570 0.060 0.000 2.282 5 I HA 0.299 4.466 4.170 -0.005 0.000 0.290 5 I C -1.597 174.523 176.117 0.005 0.000 1.090 5 I CA -2.522 58.765 61.300 -0.023 0.000 1.231 5 I CB 0.501 38.436 38.000 -0.108 0.000 1.434 5 I HN 0.601 nan 8.210 nan 0.000 0.487 6 P HA 0.237 nan 4.420 nan 0.000 0.271 6 P C -0.665 176.633 177.300 -0.004 0.000 1.218 6 P CA -0.420 62.686 63.100 0.010 0.000 0.780 6 P CB 1.529 33.225 31.700 -0.007 0.000 0.901 7 K N 0.935 121.344 120.400 0.015 0.000 2.525 7 K HA 0.480 4.797 4.320 -0.005 0.000 0.254 7 K C -1.301 175.259 176.600 -0.068 0.000 0.934 7 K CA -0.545 55.703 56.287 -0.065 0.000 0.802 7 K CB 1.746 34.227 32.500 -0.033 0.000 1.295 7 K HN 0.325 nan 8.250 nan 0.000 0.433 8 S N 3.126 118.702 115.700 -0.206 0.000 2.537 8 S HA 0.628 5.095 4.470 -0.005 0.000 0.301 8 S C -0.908 173.482 174.600 -0.350 0.000 1.092 8 S CA -0.540 57.587 58.200 -0.122 0.000 1.048 8 S CB 0.400 63.550 63.200 -0.084 0.000 1.053 8 S HN 0.537 nan 8.310 nan 0.000 0.501 9 F N 2.179 122.133 119.950 0.007 0.000 2.814 9 F HA 0.392 4.917 4.527 -0.004 0.000 0.326 9 F C 1.440 177.181 175.800 -0.099 0.000 1.159 9 F CA 0.074 58.074 58.000 0.001 0.000 1.234 9 F CB 0.848 39.891 39.000 0.070 0.000 1.016 9 F HN 0.895 nan 8.300 nan 0.000 0.510 10 G N -0.552 108.219 108.800 -0.048 0.000 2.141 10 G HA2 -0.314 3.644 3.960 -0.005 0.000 0.242 10 G HA3 -0.314 3.644 3.960 -0.005 0.000 0.242 10 G C -0.147 174.500 174.900 -0.422 0.000 0.982 10 G CA -0.212 44.744 45.100 -0.240 0.000 0.662 10 G HN 0.371 nan 8.290 nan 0.000 0.527 11 Y N 0.115 120.469 120.300 0.090 0.000 2.618 11 Y HA 0.491 5.039 4.550 -0.004 0.000 0.326 11 Y C 2.108 178.050 175.900 0.071 0.000 1.168 11 Y CA 0.022 58.172 58.100 0.083 0.000 1.269 11 Y CB 1.001 39.520 38.460 0.098 0.000 1.388 11 Y HN 0.236 nan 8.280 nan 0.000 0.528 12 S N -0.995 114.857 115.700 0.254 0.000 2.402 12 S HA -0.137 4.330 4.470 -0.005 0.000 0.233 12 S C 0.849 175.517 174.600 0.113 0.000 1.030 12 S CA 1.501 59.782 58.200 0.136 0.000 1.003 12 S CB -0.286 62.985 63.200 0.119 0.000 0.813 12 S HN 0.485 nan 8.310 nan 0.000 0.477 13 S N -0.870 114.950 115.700 0.200 0.000 2.911 13 S HA 0.736 5.204 4.470 -0.005 0.000 0.319 13 S C -0.675 174.040 174.600 0.192 0.000 1.154 13 S CA -0.270 58.032 58.200 0.170 0.000 0.857 13 S CB 1.261 64.632 63.200 0.286 0.000 1.279 13 S HN 0.819 nan 8.310 nan 0.000 0.593 14 V N 0.331 120.350 119.914 0.174 0.000 3.096 14 V HA 0.969 5.086 4.120 -0.005 0.000 0.319 14 V C -0.167 176.051 176.094 0.206 0.000 1.103 14 V CA -0.614 61.784 62.300 0.165 0.000 1.016 14 V CB 1.018 32.894 31.823 0.088 0.000 1.090 14 V HN 0.843 nan 8.190 nan 0.000 0.449 15 V N -1.850 118.187 119.914 0.206 0.000 2.994 15 V HA 0.703 4.820 4.120 -0.005 0.000 0.318 15 V C -0.080 176.138 176.094 0.206 0.000 1.085 15 V CA -0.623 61.813 62.300 0.227 0.000 0.998 15 V CB 1.304 33.253 31.823 0.209 0.000 1.063 15 V HN 1.078 nan 8.190 nan 0.000 0.447 16 c N 2.427 121.164 118.600 0.228 0.000 2.255 16 c HA 0.645 5.212 4.570 -0.005 0.000 0.326 16 c C 0.416 174.587 174.090 0.135 0.000 1.258 16 c CA -0.624 55.802 56.329 0.163 0.000 1.676 16 c CB 0.037 42.660 42.510 0.187 0.000 2.314 16 c HN 0.745 nan 8.230 nan 0.000 0.509 17 V N 2.838 122.825 119.914 0.122 0.000 2.614 17 V HA 0.313 4.431 4.120 -0.005 0.000 0.291 17 V C 0.312 176.316 176.094 -0.150 0.000 1.049 17 V CA 0.056 62.391 62.300 0.059 0.000 1.038 17 V CB 0.712 32.593 31.823 0.097 0.000 0.980 17 V HN 1.034 nan 8.190 nan 0.000 0.481 18 c N 4.920 123.240 118.600 -0.468 0.000 2.686 18 c HA 0.651 5.218 4.570 -0.005 0.000 0.318 18 c C 0.049 173.723 174.090 -0.693 0.000 1.160 18 c CA -0.984 54.941 56.329 -0.674 0.000 1.396 18 c CB 1.289 42.979 42.510 -1.367 0.000 1.924 18 c HN 1.120 nan 8.230 nan 0.000 0.471 19 N N 1.344 119.861 118.700 -0.306 0.000 3.369 19 N HA 0.665 5.402 4.740 -0.005 0.000 0.362 19 N C 0.697 176.199 175.510 -0.014 0.000 1.523 19 N CA -0.144 52.817 53.050 -0.149 0.000 0.684 19 N CB 0.075 38.515 38.487 -0.078 0.000 1.796 19 N HN 0.479 nan 8.380 nan 0.000 0.641 20 A N -1.082 121.751 122.820 0.022 0.000 1.969 20 A HA -0.041 4.276 4.320 -0.005 0.000 0.218 20 A C 1.519 179.130 177.584 0.045 0.000 1.169 20 A CA 2.190 54.256 52.037 0.048 0.000 0.635 20 A CB -1.317 17.703 19.000 0.034 0.000 0.810 20 A HN 0.833 nan 8.150 nan 0.000 0.445 21 T N -5.941 108.641 114.554 0.046 0.000 3.044 21 T HA 0.395 4.742 4.350 -0.005 0.000 0.260 21 T C -0.170 174.589 174.700 0.098 0.000 1.019 21 T CA -0.165 61.969 62.100 0.057 0.000 0.921 21 T CB -0.199 68.702 68.868 0.055 0.000 1.053 21 T HN 0.320 nan 8.240 nan 0.000 0.533 22 Y N -0.017 120.248 120.300 -0.058 0.000 2.441 22 Y HA 0.558 5.106 4.550 -0.005 0.000 0.334 22 Y C -1.688 174.138 175.900 -0.123 0.000 1.061 22 Y CA -1.412 56.643 58.100 -0.075 0.000 1.032 22 Y CB 1.867 40.280 38.460 -0.078 0.000 1.266 22 Y HN 0.266 nan 8.280 nan 0.000 0.441 23 c N 6.938 125.231 118.600 -0.511 0.000 2.931 23 c HA 0.295 4.863 4.570 -0.005 0.000 0.370 23 c C -1.407 172.416 174.090 -0.446 0.000 1.071 23 c CA -0.921 55.221 56.329 -0.311 0.000 1.266 23 c CB 0.433 42.859 42.510 -0.140 0.000 1.691 23 c HN 0.928 nan 8.230 nan 0.000 0.511 24 D N 3.480 123.739 120.400 -0.235 0.000 2.488 24 D HA 0.329 4.966 4.640 -0.005 0.000 0.238 24 D C -0.104 176.054 176.300 -0.237 0.000 1.138 24 D CA 0.515 54.394 54.000 -0.200 0.000 0.873 24 D CB 0.989 41.757 40.800 -0.052 0.000 1.183 24 D HN 0.771 nan 8.370 nan 0.000 0.458 25 S N 0.568 116.105 115.700 -0.273 0.000 2.607 25 S HA 0.652 5.119 4.470 -0.005 0.000 0.273 25 S C -0.879 173.564 174.600 -0.262 0.000 1.148 25 S CA -1.051 57.012 58.200 -0.229 0.000 0.833 25 S CB 0.951 64.087 63.200 -0.106 0.000 1.130 25 S HN 0.361 nan 8.310 nan 0.000 0.470 26 F N 1.009 120.990 119.950 0.051 0.000 2.408 26 F HA 0.534 5.059 4.527 -0.005 0.000 0.325 26 F C 0.895 176.725 175.800 0.050 0.000 1.082 26 F CA -0.594 57.453 58.000 0.078 0.000 1.032 26 F CB 0.750 39.812 39.000 0.103 0.000 1.259 26 F HN 0.507 nan 8.300 nan 0.000 0.503 27 D N 0.787 121.351 120.400 0.274 0.000 2.340 27 D HA 0.294 4.932 4.640 -0.005 0.000 0.251 27 D C -2.309 174.077 176.300 0.143 0.000 1.080 27 D CA -1.236 52.854 54.000 0.151 0.000 0.971 27 D CB 0.793 41.657 40.800 0.107 0.000 1.137 27 D HN 0.117 nan 8.370 nan 0.000 0.475 28 P HA 0.131 nan 4.420 nan 0.000 0.266 28 P C -2.440 174.887 177.300 0.044 0.000 1.193 28 P CA -0.576 62.552 63.100 0.047 0.000 0.770 28 P CB -0.222 31.488 31.700 0.017 0.000 0.836 29 P HA 0.149 nan 4.420 nan 0.000 0.271 29 P C -0.644 176.599 177.300 -0.095 0.000 1.216 29 P CA 0.119 63.247 63.100 0.047 0.000 0.771 29 P CB 0.354 32.104 31.700 0.084 0.000 0.864 30 T N 0.129 114.630 114.554 -0.089 0.000 2.985 30 T HA 0.572 4.919 4.350 -0.005 0.000 0.315 30 T C -0.511 174.111 174.700 -0.131 0.000 1.001 30 T CA -0.913 61.026 62.100 -0.268 0.000 1.016 30 T CB -0.357 68.428 68.868 -0.140 0.000 0.993 30 T HN 0.124 nan 8.240 nan 0.000 0.454 31 F N 1.508 121.548 119.950 0.150 0.000 2.424 31 F HA 0.705 5.229 4.527 -0.005 0.000 0.356 31 F C -2.487 173.306 175.800 -0.011 0.000 1.110 31 F CA -3.414 54.695 58.000 0.181 0.000 1.161 31 F CB -0.820 38.442 39.000 0.438 0.000 1.115 31 F HN 0.258 nan 8.300 nan 0.000 0.507 32 P HA 0.268 nan 4.420 nan 0.000 0.270 32 P C -0.249 176.921 177.300 -0.216 0.000 1.223 32 P CA -0.331 62.755 63.100 -0.023 0.000 0.785 32 P CB 0.576 32.280 31.700 0.006 0.000 0.923 33 A N 1.728 124.465 122.820 -0.138 0.000 2.409 33 A HA 0.201 4.519 4.320 -0.005 0.000 0.246 33 A C 0.024 177.566 177.584 -0.069 0.000 1.099 33 A CA -0.301 51.654 52.037 -0.136 0.000 0.789 33 A CB -0.402 18.571 19.000 -0.044 0.000 1.053 33 A HN 0.614 nan 8.150 nan 0.000 0.503 34 L N 0.858 122.082 121.223 0.002 0.000 2.540 34 L HA 0.422 4.759 4.340 -0.005 0.000 0.276 34 L C 1.279 178.182 176.870 0.055 0.000 1.212 34 L CA 2.124 57.014 54.840 0.084 0.000 0.893 34 L CB 0.075 42.191 42.059 0.095 0.000 1.138 34 L HN 1.608 nan 8.230 nan 0.000 0.491 35 G N 2.084 110.925 108.800 0.068 0.000 2.179 35 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.220 35 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.220 35 G C 0.359 175.276 174.900 0.028 0.000 0.990 35 G CA 0.078 45.199 45.100 0.034 0.000 0.646 35 G HN 0.871 nan 8.290 nan 0.000 0.517 36 T N 0.758 115.340 114.554 0.046 0.000 2.893 36 T HA 0.673 5.020 4.350 -0.005 0.000 0.293 36 T C -0.639 174.136 174.700 0.124 0.000 1.027 36 T CA -0.050 62.048 62.100 -0.004 0.000 0.988 36 T CB 1.835 70.666 68.868 -0.061 0.000 1.043 36 T HN 0.992 nan 8.240 nan 0.000 0.461 37 F N -0.210 119.795 119.950 0.092 0.000 2.598 37 F HA 0.911 5.435 4.527 -0.004 0.000 0.327 37 F C -0.423 175.474 175.800 0.162 0.000 1.057 37 F CA -1.157 56.961 58.000 0.197 0.000 0.957 37 F CB 1.190 40.292 39.000 0.170 0.000 1.278 37 F HN 0.356 nan 8.300 nan 0.000 0.484 38 S N 1.427 117.430 115.700 0.504 0.000 2.482 38 S HA 0.605 5.073 4.470 -0.005 0.000 0.303 38 S C -1.056 173.738 174.600 0.323 0.000 1.091 38 S CA -0.842 57.510 58.200 0.253 0.000 1.057 38 S CB 1.506 64.825 63.200 0.198 0.000 1.031 38 S HN 0.777 nan 8.310 nan 0.000 0.485 39 R N 2.252 122.789 120.500 0.062 0.000 2.480 39 R HA 0.422 4.760 4.340 -0.005 0.000 0.306 39 R C -1.990 174.094 176.300 -0.360 0.000 0.958 39 R CA -0.458 55.526 56.100 -0.192 0.000 0.861 39 R CB 0.783 31.011 30.300 -0.119 0.000 1.171 39 R HN 0.639 nan 8.270 nan 0.000 0.445 40 Y N 2.134 122.219 120.300 -0.360 0.000 2.328 40 Y HA 0.292 4.840 4.550 -0.004 0.000 0.337 40 Y C -0.006 175.828 175.900 -0.110 0.000 0.966 40 Y CA -0.480 57.511 58.100 -0.182 0.000 1.136 40 Y CB 1.766 40.098 38.460 -0.214 0.000 1.170 40 Y HN 0.552 nan 8.280 nan 0.000 0.470 41 E N 1.912 122.147 120.200 0.058 0.000 2.238 41 E HA 0.722 5.069 4.350 -0.005 0.000 0.267 41 E C -1.374 175.390 176.600 0.273 0.000 0.887 41 E CA -0.596 55.866 56.400 0.103 0.000 0.769 41 E CB 1.359 30.983 29.700 -0.127 0.000 1.187 41 E HN 0.569 nan 8.360 nan 0.000 0.416 42 S N 1.534 117.449 115.700 0.357 0.000 2.536 42 S HA 0.588 5.055 4.470 -0.005 0.000 0.287 42 S C -1.118 173.675 174.600 0.321 0.000 1.101 42 S CA -0.769 57.650 58.200 0.365 0.000 0.950 42 S CB 1.845 65.372 63.200 0.545 0.000 1.056 42 S HN 0.646 nan 8.310 nan 0.000 0.481 43 T N -0.996 113.607 114.554 0.082 0.000 2.909 43 T HA 0.471 4.818 4.350 -0.005 0.000 0.299 43 T C 0.693 174.834 174.700 -0.931 0.000 1.073 43 T CA -0.974 60.953 62.100 -0.288 0.000 0.999 43 T CB 1.687 70.479 68.868 -0.126 0.000 1.098 43 T HN 0.475 nan 8.240 nan 0.000 0.477 44 R N 1.245 120.773 120.500 -1.621 0.000 2.152 44 R HA -0.102 4.235 4.340 -0.005 0.000 0.232 44 R C 1.815 177.778 176.300 -0.562 0.000 1.117 44 R CA 2.029 57.194 56.100 -1.559 0.000 0.981 44 R CB -0.724 28.682 30.300 -1.489 0.000 0.870 44 R HN 0.796 nan 8.270 nan 0.000 0.451 45 S N -1.620 113.853 115.700 -0.378 0.000 2.603 45 S HA 0.112 4.580 4.470 -0.005 0.000 0.229 45 S C 1.240 175.764 174.600 -0.127 0.000 0.972 45 S CA 0.692 58.783 58.200 -0.181 0.000 0.935 45 S CB 0.386 63.517 63.200 -0.115 0.000 0.769 45 S HN 0.601 nan 8.310 nan 0.000 0.536 46 G N 1.197 109.912 108.800 -0.142 0.000 3.180 46 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.197 46 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.197 46 G C 0.025 174.895 174.900 -0.050 0.000 1.149 46 G CA -0.592 44.468 45.100 -0.068 0.000 0.847 46 G HN 0.504 nan 8.290 nan 0.000 0.469 47 R N 1.158 121.632 120.500 -0.043 0.000 2.566 47 R HA 0.314 4.651 4.340 -0.005 0.000 0.273 47 R C -0.198 176.105 176.300 0.005 0.000 0.981 47 R CA 0.488 56.582 56.100 -0.010 0.000 1.091 47 R CB 0.164 30.476 30.300 0.019 0.000 0.924 47 R HN 0.151 nan 8.270 nan 0.000 0.411 48 R N 3.995 124.474 120.500 -0.036 0.000 2.422 48 R HA 0.156 4.494 4.340 -0.005 0.000 0.307 48 R C 0.037 176.374 176.300 0.062 0.000 1.004 48 R CA -0.613 55.407 56.100 -0.132 0.000 0.882 48 R CB 1.315 31.309 30.300 -0.510 0.000 1.164 48 R HN 0.777 nan 8.270 nan 0.000 0.489 49 M N 0.979 120.733 119.600 0.257 0.000 2.169 49 M HA -0.261 4.217 4.480 -0.005 0.000 0.196 49 M C -0.445 176.084 176.300 0.381 0.000 0.355 49 M CA 1.313 56.859 55.300 0.411 0.000 0.396 49 M CB -1.197 31.796 32.600 0.655 0.000 1.125 49 M HN 0.440 nan 8.290 nan 0.000 0.939 50 E N 0.685 120.990 120.200 0.175 0.000 2.338 50 E HA 0.377 4.725 4.350 -0.005 0.000 0.272 50 E C -0.327 176.218 176.600 -0.090 0.000 1.029 50 E CA -0.564 55.868 56.400 0.053 0.000 0.872 50 E CB 1.129 30.836 29.700 0.011 0.000 1.015 50 E HN 0.274 nan 8.360 nan 0.000 0.417 51 L N 2.498 123.602 121.223 -0.198 0.000 2.325 51 L HA 0.409 4.746 4.340 -0.005 0.000 0.279 51 L C -0.591 176.122 176.870 -0.263 0.000 1.054 51 L CA 0.178 54.742 54.840 -0.460 0.000 0.804 51 L CB 1.322 43.084 42.059 -0.494 0.000 1.200 51 L HN 0.617 nan 8.230 nan 0.000 0.436 52 S N 4.178 119.718 115.700 -0.266 0.000 2.565 52 S HA 0.787 5.255 4.470 -0.005 0.000 0.269 52 S C -0.952 173.540 174.600 -0.181 0.000 1.153 52 S CA -1.026 57.077 58.200 -0.162 0.000 0.835 52 S CB 1.177 64.320 63.200 -0.095 0.000 1.122 52 S HN 0.624 nan 8.310 nan 0.000 0.462 53 M N 0.889 120.356 119.600 -0.222 0.000 2.619 53 M HA 0.791 5.269 4.480 -0.005 0.000 0.297 53 M C 0.087 176.028 176.300 -0.597 0.000 1.229 53 M CA -0.500 54.549 55.300 -0.419 0.000 0.860 53 M CB 2.609 35.032 32.600 -0.294 0.000 1.741 53 M HN 1.117 nan 8.290 nan 0.000 0.462 54 G N 0.999 109.044 108.800 -1.259 0.000 2.687 54 G HA2 0.825 4.783 3.960 -0.005 0.000 0.291 54 G HA3 0.825 4.783 3.960 -0.005 0.000 0.291 54 G C -3.374 171.128 174.900 -0.663 0.000 1.420 54 G CA -0.910 43.640 45.100 -0.917 0.000 0.796 54 G HN 0.378 nan 8.290 nan 0.000 0.485 55 P HA 0.580 nan 4.420 nan 0.000 0.287 55 P C -0.907 176.508 177.300 0.192 0.000 1.279 55 P CA -0.627 62.490 63.100 0.028 0.000 0.867 55 P CB 2.402 34.114 31.700 0.019 0.000 1.127 56 I N 1.936 122.566 120.570 0.100 0.000 2.405 56 I HA 0.255 4.423 4.170 -0.005 0.000 0.280 56 I C 0.552 176.682 176.117 0.021 0.000 1.027 56 I CA -0.433 60.878 61.300 0.019 0.000 1.161 56 I CB 1.152 39.076 38.000 -0.125 0.000 1.300 56 I HN 0.204 nan 8.210 nan 0.000 0.463 57 Q N 3.419 123.258 119.800 0.064 0.000 2.193 57 Q HA 0.531 4.868 4.340 -0.005 0.000 0.246 57 Q C 0.831 176.932 176.000 0.169 0.000 0.959 57 Q CA -0.599 55.257 55.803 0.088 0.000 0.904 57 Q CB 1.938 30.721 28.738 0.076 0.000 1.238 57 Q HN 0.762 nan 8.270 nan 0.000 0.469 58 A N 1.549 124.458 122.820 0.148 0.000 2.208 58 A HA 0.014 4.331 4.320 -0.005 0.000 0.209 58 A C -0.160 177.562 177.584 0.230 0.000 1.161 58 A CA 0.312 52.481 52.037 0.220 0.000 0.782 58 A CB -0.377 18.696 19.000 0.122 0.000 0.816 58 A HN 0.698 nan 8.150 nan 0.000 0.477 59 N N -0.329 118.432 118.700 0.102 0.000 2.443 59 N HA 0.383 5.121 4.740 -0.005 0.000 0.295 59 N C -0.653 174.730 175.510 -0.213 0.000 1.076 59 N CA -0.386 52.627 53.050 -0.061 0.000 0.919 59 N CB 0.654 39.123 38.487 -0.031 0.000 1.176 59 N HN 0.388 nan 8.380 nan 0.000 0.487 60 H N 0.331 119.041 119.070 -0.599 0.000 2.691 60 H HA 0.162 4.716 4.556 -0.005 0.000 0.281 60 H C 0.218 175.348 175.328 -0.331 0.000 1.121 60 H CA -0.496 55.126 56.048 -0.710 0.000 1.254 60 H CB 0.638 29.661 29.762 -1.232 0.000 1.390 60 H HN 0.789 nan 8.280 nan 0.000 0.491 61 T N 0.780 115.304 114.554 -0.050 0.000 3.129 61 T HA 0.165 4.512 4.350 -0.005 0.000 0.251 61 T C 1.044 175.674 174.700 -0.116 0.000 1.117 61 T CA -0.038 62.002 62.100 -0.099 0.000 1.034 61 T CB 0.278 69.122 68.868 -0.040 0.000 0.968 61 T HN 0.498 nan 8.240 nan 0.000 0.526 62 G N 0.863 109.621 108.800 -0.069 0.000 2.377 62 G HA2 0.453 4.410 3.960 -0.005 0.000 0.299 62 G HA3 0.453 4.410 3.960 -0.005 0.000 0.299 62 G C 0.576 175.313 174.900 -0.272 0.000 1.150 62 G CA -0.157 44.908 45.100 -0.058 0.000 0.847 62 G HN 0.347 nan 8.290 nan 0.000 0.501 63 T N -0.764 113.704 114.554 -0.143 0.000 3.091 63 T HA 0.431 4.778 4.350 -0.005 0.000 0.277 63 T C 1.085 175.751 174.700 -0.056 0.000 0.996 63 T CA 0.411 62.424 62.100 -0.144 0.000 0.897 63 T CB 0.644 69.439 68.868 -0.122 0.000 1.109 63 T HN 0.682 nan 8.240 nan 0.000 0.534 64 G N 1.644 110.438 108.800 -0.011 0.000 2.945 64 G HA2 0.582 4.539 3.960 -0.005 0.000 0.156 64 G HA3 0.582 4.539 3.960 -0.005 0.000 0.156 64 G C -0.467 174.455 174.900 0.037 0.000 1.375 64 G CA -0.978 44.127 45.100 0.008 0.000 1.039 64 G HN 0.411 nan 8.290 nan 0.000 0.586 65 L N -0.140 121.101 121.223 0.030 0.000 2.525 65 L HA 0.478 4.816 4.340 -0.005 0.000 0.278 65 L C -0.524 176.377 176.870 0.051 0.000 1.218 65 L CA -0.083 54.777 54.840 0.034 0.000 0.878 65 L CB 0.714 42.783 42.059 0.017 0.000 1.127 65 L HN 0.315 nan 8.230 nan 0.000 0.492 66 L N 6.008 127.263 121.223 0.054 0.000 2.381 66 L HA 0.571 4.908 4.340 -0.005 0.000 0.274 66 L C -1.476 175.402 176.870 0.014 0.000 0.988 66 L CA -0.236 54.633 54.840 0.048 0.000 0.824 66 L CB 1.583 43.705 42.059 0.104 0.000 1.263 66 L HN 0.557 nan 8.230 nan 0.000 0.410 67 L N 4.849 126.060 121.223 -0.021 0.000 2.298 67 L HA 0.553 4.890 4.340 -0.005 0.000 0.284 67 L C -0.385 176.463 176.870 -0.036 0.000 1.013 67 L CA -0.425 54.404 54.840 -0.019 0.000 0.824 67 L CB 1.789 43.835 42.059 -0.021 0.000 1.221 67 L HN 0.588 nan 8.230 nan 0.000 0.418 68 T N 3.768 118.311 114.554 -0.019 0.000 2.795 68 T HA 0.402 4.749 4.350 -0.005 0.000 0.282 68 T C -0.236 174.466 174.700 0.003 0.000 0.980 68 T CA -0.445 61.635 62.100 -0.034 0.000 1.012 68 T CB 1.821 70.672 68.868 -0.029 0.000 0.936 68 T HN 0.222 nan 8.240 nan 0.000 0.457 69 L N 3.467 124.702 121.223 0.020 0.000 2.380 69 L HA 0.293 4.630 4.340 -0.005 0.000 0.273 69 L C 0.080 176.969 176.870 0.032 0.000 1.138 69 L CA 0.422 55.297 54.840 0.057 0.000 0.832 69 L CB 0.547 42.685 42.059 0.130 0.000 1.124 69 L HN 0.500 nan 8.230 nan 0.000 0.454 70 Q N 6.498 126.321 119.800 0.038 0.000 2.965 70 Q HA 0.254 4.591 4.340 -0.005 0.000 0.288 70 Q C -1.916 174.100 176.000 0.027 0.000 0.974 70 Q CA -1.534 54.287 55.803 0.030 0.000 0.849 70 Q CB 1.066 29.828 28.738 0.041 0.000 1.280 70 Q HN 0.549 nan 8.270 nan 0.000 0.441 71 P HA -0.198 nan 4.420 nan 0.000 0.219 71 P C 0.689 177.980 177.300 -0.015 0.000 1.144 71 P CA 1.251 64.351 63.100 -0.001 0.000 0.806 71 P CB 0.585 32.280 31.700 -0.008 0.000 0.771 72 E N -0.155 120.034 120.200 -0.019 0.000 2.208 72 E HA -0.068 4.279 4.350 -0.005 0.000 0.193 72 E C 1.175 177.729 176.600 -0.077 0.000 0.988 72 E CA 0.493 56.869 56.400 -0.039 0.000 0.828 72 E CB -0.380 29.302 29.700 -0.030 0.000 0.763 72 E HN 0.481 nan 8.360 nan 0.000 0.478 73 Q N 1.567 121.325 119.800 -0.069 0.000 2.369 73 Q HA 0.103 4.440 4.340 -0.005 0.000 0.247 73 Q C -0.655 175.176 176.000 -0.283 0.000 1.083 73 Q CA 0.217 55.920 55.803 -0.165 0.000 0.905 73 Q CB 0.323 29.058 28.738 -0.005 0.000 1.305 73 Q HN -0.055 nan 8.270 nan 0.000 0.465 74 K N 2.561 122.688 120.400 -0.454 0.000 2.156 74 K HA 0.495 4.812 4.320 -0.005 0.000 0.254 74 K C -0.813 175.361 176.600 -0.710 0.000 0.950 74 K CA -0.336 55.729 56.287 -0.370 0.000 0.849 74 K CB 1.251 33.654 32.500 -0.163 0.000 1.100 74 K HN 0.309 nan 8.250 nan 0.000 0.434 75 F N -0.232 119.734 119.950 0.027 0.000 3.336 75 F HA 0.145 4.670 4.527 -0.005 0.000 0.214 75 F C 0.391 176.234 175.800 0.071 0.000 1.614 75 F CA -0.817 57.212 58.000 0.049 0.000 0.939 75 F CB -0.090 38.913 39.000 0.004 0.000 1.865 75 F HN 0.377 nan 8.300 nan 0.000 0.306 76 Q N 2.318 122.318 119.800 0.333 0.000 2.382 76 Q HA 0.288 4.625 4.340 -0.005 0.000 0.229 76 Q C -1.389 174.711 176.000 0.166 0.000 1.006 76 Q CA -0.119 55.816 55.803 0.220 0.000 0.916 76 Q CB 1.070 29.933 28.738 0.209 0.000 1.235 76 Q HN 0.503 nan 8.270 nan 0.000 0.512 77 K N 0.858 121.342 120.400 0.140 0.000 2.182 77 K HA 0.437 4.755 4.320 -0.005 0.000 0.262 77 K C -0.720 175.949 176.600 0.114 0.000 0.957 77 K CA -0.866 55.490 56.287 0.115 0.000 0.842 77 K CB 2.055 34.612 32.500 0.095 0.000 1.099 77 K HN 0.411 nan 8.250 nan 0.000 0.438 78 V N 3.482 123.461 119.914 0.109 0.000 2.614 78 V HA -0.008 4.109 4.120 -0.005 0.000 0.291 78 V C 1.258 177.392 176.094 0.066 0.000 1.049 78 V CA 0.091 62.452 62.300 0.102 0.000 1.038 78 V CB 1.170 33.088 31.823 0.158 0.000 0.980 78 V HN 0.747 nan 8.190 nan 0.000 0.481 79 K N 3.172 123.598 120.400 0.043 0.000 2.128 79 K HA 0.356 4.674 4.320 -0.005 0.000 0.202 79 K C 0.617 177.173 176.600 -0.073 0.000 1.050 79 K CA 1.356 57.618 56.287 -0.043 0.000 0.966 79 K CB 0.061 32.533 32.500 -0.047 0.000 0.759 79 K HN 1.031 nan 8.250 nan 0.000 0.454 80 G N -1.795 106.979 108.800 -0.043 0.000 2.362 80 G HA2 0.272 4.230 3.960 -0.005 0.000 0.288 80 G HA3 0.272 4.230 3.960 -0.005 0.000 0.288 80 G C -1.626 173.179 174.900 -0.159 0.000 1.305 80 G CA -0.891 44.229 45.100 0.033 0.000 0.910 80 G HN -0.006 nan 8.290 nan 0.000 0.518 81 F N -0.217 119.699 119.950 -0.056 0.000 2.588 81 F HA 0.884 5.408 4.527 -0.004 0.000 0.310 81 F C 0.805 176.330 175.800 -0.459 0.000 1.082 81 F CA 0.408 58.306 58.000 -0.170 0.000 0.929 81 F CB 2.364 41.278 39.000 -0.143 0.000 1.254 81 F HN 1.218 nan 8.300 nan 0.000 0.455 82 G N -0.228 108.250 108.800 -0.538 0.000 2.500 82 G HA2 0.618 4.575 3.960 -0.005 0.000 0.299 82 G HA3 0.618 4.575 3.960 -0.005 0.000 0.299 82 G C -1.357 173.131 174.900 -0.688 0.000 1.242 82 G CA -0.095 44.436 45.100 -0.948 0.000 0.859 82 G HN 1.033 nan 8.290 nan 0.000 0.481 83 G N -1.667 106.955 108.800 -0.296 0.000 2.687 83 G HA2 0.772 4.729 3.960 -0.005 0.000 0.291 83 G HA3 0.772 4.729 3.960 -0.005 0.000 0.291 83 G C -0.984 173.958 174.900 0.069 0.000 1.420 83 G CA 0.400 45.461 45.100 -0.065 0.000 0.796 83 G HN 1.654 nan 8.290 nan 0.000 0.485 84 A N -0.089 122.810 122.820 0.132 0.000 2.290 84 A HA 0.610 4.927 4.320 -0.005 0.000 0.310 84 A C -0.014 177.608 177.584 0.064 0.000 1.202 84 A CA -0.522 51.627 52.037 0.187 0.000 0.837 84 A CB 1.048 20.310 19.000 0.437 0.000 1.139 84 A HN 0.747 nan 8.150 nan 0.000 0.509 85 M N 4.186 123.849 119.600 0.106 0.000 3.396 85 M HA 0.209 4.686 4.480 -0.005 0.000 0.255 85 M C 0.626 176.948 176.300 0.037 0.000 1.398 85 M CA -0.154 55.188 55.300 0.070 0.000 1.554 85 M CB -0.756 31.912 32.600 0.114 0.000 1.070 85 M HN 0.758 nan 8.290 nan 0.000 0.587 86 T N -1.513 112.990 114.554 -0.086 0.000 2.816 86 T HA 0.272 4.620 4.350 -0.005 0.000 0.282 86 T C 0.827 175.488 174.700 -0.065 0.000 0.993 86 T CA -0.617 61.400 62.100 -0.139 0.000 0.994 86 T CB 0.726 69.348 68.868 -0.410 0.000 1.025 86 T HN 0.472 nan 8.240 nan 0.000 0.529 87 D N 0.931 121.316 120.400 -0.026 0.000 2.104 87 D HA -0.102 4.536 4.640 -0.005 0.000 0.194 87 D C 2.383 178.686 176.300 0.005 0.000 0.994 87 D CA 1.846 55.862 54.000 0.027 0.000 0.830 87 D CB -0.911 39.932 40.800 0.071 0.000 0.959 87 D HN 0.745 nan 8.370 nan 0.000 0.452 88 A N 1.109 123.924 122.820 -0.008 0.000 1.883 88 A HA -0.115 4.202 4.320 -0.005 0.000 0.217 88 A C 2.348 179.906 177.584 -0.043 0.000 1.186 88 A CA 2.636 54.677 52.037 0.006 0.000 0.624 88 A CB -0.876 18.181 19.000 0.094 0.000 0.822 88 A HN 0.256 nan 8.150 nan 0.000 0.444 89 A N -0.369 122.387 122.820 -0.108 0.000 1.933 89 A HA 0.163 4.480 4.320 -0.005 0.000 0.218 89 A C 2.484 180.048 177.584 -0.034 0.000 1.175 89 A CA 2.132 54.116 52.037 -0.088 0.000 0.628 89 A CB -0.942 17.989 19.000 -0.115 0.000 0.814 89 A HN 1.088 nan 8.150 nan 0.000 0.444 90 A N -0.433 122.376 122.820 -0.019 0.000 1.930 90 A HA 0.057 4.375 4.320 -0.005 0.000 0.217 90 A C 2.129 179.710 177.584 -0.004 0.000 1.175 90 A CA 1.305 53.341 52.037 -0.002 0.000 0.627 90 A CB -0.511 18.497 19.000 0.013 0.000 0.815 90 A HN 0.460 nan 8.150 nan 0.000 0.443 91 L N -0.201 121.021 121.223 -0.001 0.000 2.093 91 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 91 L C 2.276 179.144 176.870 -0.003 0.000 1.085 91 L CA 1.023 55.864 54.840 0.002 0.000 0.755 91 L CB -0.546 41.520 42.059 0.012 0.000 0.904 91 L HN 0.397 nan 8.230 nan 0.000 0.435 92 N N 0.262 118.956 118.700 -0.010 0.000 2.171 92 N HA -0.089 4.648 4.740 -0.005 0.000 0.184 92 N C 1.937 177.428 175.510 -0.031 0.000 1.021 92 N CA 1.304 54.345 53.050 -0.015 0.000 0.854 92 N CB -0.027 38.449 38.487 -0.020 0.000 0.994 92 N HN 0.334 nan 8.380 nan 0.000 0.426 93 I N 1.234 121.780 120.570 -0.040 0.000 2.202 93 I HA -0.195 3.972 4.170 -0.005 0.000 0.242 93 I C 1.782 177.874 176.117 -0.041 0.000 1.091 93 I CA 0.902 62.164 61.300 -0.062 0.000 1.368 93 I CB -0.261 37.711 38.000 -0.047 0.000 1.058 93 I HN 0.011 nan 8.210 nan 0.000 0.410 94 L N 0.749 121.958 121.223 -0.022 0.000 2.622 94 L HA -0.039 4.298 4.340 -0.005 0.000 0.233 94 L C 2.207 179.072 176.870 -0.008 0.000 1.156 94 L CA 0.183 55.015 54.840 -0.013 0.000 0.866 94 L CB -0.453 41.601 42.059 -0.008 0.000 0.980 94 L HN 0.232 nan 8.230 nan 0.000 0.448 95 A N -0.661 122.154 122.820 -0.008 0.000 2.267 95 A HA 0.289 4.606 4.320 -0.005 0.000 0.213 95 A C 0.876 178.463 177.584 0.005 0.000 1.192 95 A CA -0.072 51.966 52.037 0.001 0.000 0.851 95 A CB 0.141 19.143 19.000 0.004 0.000 0.881 95 A HN 0.239 nan 8.150 nan 0.000 0.494 96 L N 0.683 121.906 121.223 0.001 0.000 2.375 96 L HA 0.334 4.671 4.340 -0.005 0.000 0.268 96 L C 0.972 177.851 176.870 0.015 0.000 1.058 96 L CA -0.650 54.200 54.840 0.017 0.000 0.803 96 L CB 1.584 43.657 42.059 0.023 0.000 1.212 96 L HN 0.325 nan 8.230 nan 0.000 0.451 97 S N 0.661 116.376 115.700 0.025 0.000 2.579 97 S HA 0.146 4.614 4.470 -0.005 0.000 0.275 97 S C -1.930 172.681 174.600 0.019 0.000 1.345 97 S CA -0.937 57.274 58.200 0.020 0.000 1.031 97 S CB 0.852 64.066 63.200 0.023 0.000 0.892 97 S HN 0.409 nan 8.310 nan 0.000 0.529 98 P HA -0.094 nan 4.420 nan 0.000 0.218 98 P C -1.545 175.764 177.300 0.015 0.000 1.154 98 P CA 1.568 64.674 63.100 0.009 0.000 0.872 98 P CB -1.060 30.643 31.700 0.006 0.000 0.790 99 P HA -0.120 nan 4.420 nan 0.000 0.216 99 P C 1.441 178.772 177.300 0.052 0.000 1.153 99 P CA 1.867 64.985 63.100 0.030 0.000 0.848 99 P CB -0.625 31.092 31.700 0.028 0.000 0.787 100 A N -0.303 122.559 122.820 0.070 0.000 1.902 100 A HA -0.264 4.054 4.320 -0.005 0.000 0.217 100 A C 2.247 179.882 177.584 0.085 0.000 1.181 100 A CA 1.590 53.715 52.037 0.145 0.000 0.623 100 A CB -1.364 17.733 19.000 0.162 0.000 0.818 100 A HN 0.172 nan 8.150 nan 0.000 0.443 101 Q N -0.208 119.597 119.800 0.009 0.000 2.077 101 Q HA -0.206 4.131 4.340 -0.005 0.000 0.206 101 Q C 1.873 177.846 176.000 -0.046 0.000 0.989 101 Q CA 1.641 57.413 55.803 -0.052 0.000 0.853 101 Q CB -0.274 28.447 28.738 -0.028 0.000 0.907 101 Q HN 0.642 nan 8.270 nan 0.000 0.418 102 N N 0.483 119.181 118.700 -0.003 0.000 2.166 102 N HA -0.116 4.621 4.740 -0.005 0.000 0.186 102 N C 1.833 177.354 175.510 0.019 0.000 1.019 102 N CA 0.960 54.017 53.050 0.010 0.000 0.856 102 N CB -0.197 38.300 38.487 0.016 0.000 0.993 102 N HN 0.239 nan 8.380 nan 0.000 0.426 103 L N 0.633 121.884 121.223 0.046 0.000 2.083 103 L HA -0.101 4.236 4.340 -0.005 0.000 0.209 103 L C 2.394 179.294 176.870 0.049 0.000 1.083 103 L CA 0.650 55.545 54.840 0.091 0.000 0.752 103 L CB -0.349 41.822 42.059 0.187 0.000 0.899 103 L HN 0.153 nan 8.230 nan 0.000 0.433 104 L N -0.360 120.759 121.223 -0.175 0.000 2.027 104 L HA -0.202 4.135 4.340 -0.005 0.000 0.206 104 L C 2.481 179.232 176.870 -0.199 0.000 1.074 104 L CA 1.246 55.751 54.840 -0.557 0.000 0.745 104 L CB -0.046 41.419 42.059 -0.989 0.000 0.898 104 L HN 0.165 nan 8.230 nan 0.000 0.433 105 L N -0.328 120.878 121.223 -0.028 0.000 2.046 105 L HA -0.239 4.099 4.340 -0.005 0.000 0.208 105 L C 2.639 179.653 176.870 0.240 0.000 1.077 105 L CA 1.390 56.344 54.840 0.190 0.000 0.747 105 L CB -0.567 41.567 42.059 0.126 0.000 0.896 105 L HN 0.235 nan 8.230 nan 0.000 0.432 106 K N -0.446 120.023 120.400 0.115 0.000 2.097 106 K HA -0.104 4.213 4.320 -0.005 0.000 0.205 106 K C 2.337 178.994 176.600 0.094 0.000 1.050 106 K CA 1.289 57.645 56.287 0.115 0.000 0.938 106 K CB -0.120 32.420 32.500 0.068 0.000 0.718 106 K HN 0.136 nan 8.250 nan 0.000 0.442 107 S N 0.346 116.056 115.700 0.016 0.000 2.374 107 S HA -0.168 4.299 4.470 -0.005 0.000 0.227 107 S C 1.773 176.397 174.600 0.039 0.000 1.037 107 S CA 1.380 59.565 58.200 -0.026 0.000 1.024 107 S CB -0.256 62.766 63.200 -0.296 0.000 0.861 107 S HN 0.345 nan 8.310 nan 0.000 0.456 108 Y N -0.938 119.303 120.300 -0.099 0.000 2.201 108 Y HA 0.032 4.580 4.550 -0.004 0.000 0.292 108 Y C 1.777 177.296 175.900 -0.635 0.000 1.119 108 Y CA 0.765 58.517 58.100 -0.579 0.000 1.127 108 Y CB -0.024 37.933 38.460 -0.838 0.000 1.019 108 Y HN 0.222 nan 8.280 nan 0.000 0.514 109 F N -1.537 118.484 119.950 0.118 0.000 2.656 109 F HA 0.129 4.653 4.527 -0.005 0.000 0.291 109 F C 1.367 177.198 175.800 0.052 0.000 1.122 109 F CA -0.136 57.921 58.000 0.094 0.000 1.427 109 F CB -0.213 38.847 39.000 0.100 0.000 1.125 109 F HN -0.256 nan 8.300 nan 0.000 0.583 110 S N 0.657 116.482 115.700 0.209 0.000 2.603 110 S HA 0.002 4.469 4.470 -0.005 0.000 0.268 110 S C 1.417 176.059 174.600 0.069 0.000 1.317 110 S CA -0.413 57.863 58.200 0.127 0.000 1.012 110 S CB 0.976 64.242 63.200 0.111 0.000 0.926 110 S HN 0.442 nan 8.310 nan 0.000 0.539 111 E N 1.226 121.455 120.200 0.048 0.000 2.268 111 E HA -0.119 4.228 4.350 -0.005 0.000 0.195 111 E C 1.234 177.863 176.600 0.048 0.000 0.995 111 E CA 1.032 57.437 56.400 0.008 0.000 0.836 111 E CB -0.005 29.704 29.700 0.015 0.000 0.763 111 E HN 0.798 nan 8.360 nan 0.000 0.491 112 E N -0.334 119.928 120.200 0.103 0.000 2.435 112 E HA 0.029 4.377 4.350 -0.005 0.000 0.195 112 E C 0.936 177.718 176.600 0.303 0.000 1.029 112 E CA 0.347 56.855 56.400 0.180 0.000 0.865 112 E CB 0.561 30.324 29.700 0.105 0.000 0.833 112 E HN 0.267 nan 8.360 nan 0.000 0.510 113 G N 1.175 110.100 108.800 0.207 0.000 3.134 113 G HA2 0.306 4.263 3.960 -0.005 0.000 0.158 113 G HA3 0.306 4.263 3.960 -0.005 0.000 0.158 113 G C 0.717 175.668 174.900 0.085 0.000 1.334 113 G CA -0.388 44.857 45.100 0.240 0.000 1.001 113 G HN 0.187 nan 8.290 nan 0.000 0.600 114 I N -2.457 118.060 120.570 -0.088 0.000 3.974 114 I HA 0.496 4.664 4.170 -0.005 0.000 0.334 114 I C 1.160 177.112 176.117 -0.275 0.000 1.437 114 I CA 0.275 61.380 61.300 -0.326 0.000 1.113 114 I CB 0.491 38.195 38.000 -0.493 0.000 1.063 114 I HN 0.767 nan 8.210 nan 0.000 0.400 115 G N 1.432 110.142 108.800 -0.150 0.000 2.273 115 G HA2 -0.320 3.638 3.960 -0.005 0.000 0.280 115 G HA3 -0.320 3.638 3.960 -0.005 0.000 0.280 115 G C 0.037 174.989 174.900 0.088 0.000 1.047 115 G CA -0.070 45.003 45.100 -0.045 0.000 0.869 115 G HN 0.649 nan 8.290 nan 0.000 0.502 116 Y N 0.181 120.377 120.300 -0.173 0.000 2.805 116 Y HA 0.001 4.548 4.550 -0.004 0.000 0.337 116 Y C 1.701 177.640 175.900 0.065 0.000 1.252 116 Y CA 0.569 58.565 58.100 -0.174 0.000 1.515 116 Y CB 0.513 38.591 38.460 -0.636 0.000 1.305 116 Y HN 0.493 nan 8.280 nan 0.000 0.600 117 N N 1.745 120.560 118.700 0.192 0.000 2.143 117 N HA 0.117 4.855 4.740 -0.005 0.000 0.229 117 N C -1.067 174.498 175.510 0.093 0.000 1.294 117 N CA 0.215 53.360 53.050 0.159 0.000 0.883 117 N CB 0.626 39.161 38.487 0.081 0.000 1.148 117 N HN 0.232 nan 8.380 nan 0.000 0.511 118 I N 1.343 121.965 120.570 0.087 0.000 2.647 118 I HA 0.526 4.693 4.170 -0.005 0.000 0.295 118 I C -0.566 175.630 176.117 0.130 0.000 1.078 118 I CA -1.056 60.285 61.300 0.068 0.000 1.048 118 I CB 2.074 40.106 38.000 0.054 0.000 1.239 118 I HN -0.081 nan 8.210 nan 0.000 0.421 119 I N 4.424 125.093 120.570 0.166 0.000 2.534 119 I HA 0.349 4.516 4.170 -0.005 0.000 0.286 119 I C -0.108 176.137 176.117 0.213 0.000 1.094 119 I CA -0.590 60.826 61.300 0.193 0.000 1.055 119 I CB 2.328 40.445 38.000 0.195 0.000 1.225 119 I HN 0.496 nan 8.210 nan 0.000 0.435 120 R N 5.539 126.175 120.500 0.227 0.000 2.265 120 R HA 0.624 4.961 4.340 -0.005 0.000 0.314 120 R C -1.360 175.121 176.300 0.301 0.000 1.053 120 R CA -0.343 55.925 56.100 0.281 0.000 0.931 120 R CB 1.248 31.710 30.300 0.270 0.000 1.024 120 R HN 0.419 nan 8.270 nan 0.000 0.457 121 V N 7.662 127.789 119.914 0.355 0.000 2.357 121 V HA 0.341 4.458 4.120 -0.005 0.000 0.284 121 V C -2.189 174.077 176.094 0.287 0.000 1.018 121 V CA -2.204 60.306 62.300 0.349 0.000 0.841 121 V CB 1.660 33.777 31.823 0.490 0.000 0.991 121 V HN 0.822 nan 8.190 nan 0.000 0.437 122 P HA 0.311 nan 4.420 nan 0.000 0.275 122 P C -0.408 176.956 177.300 0.107 0.000 1.228 122 P CA -0.216 63.005 63.100 0.201 0.000 0.786 122 P CB 0.497 32.168 31.700 -0.047 0.000 0.927 123 M N 3.044 122.636 119.600 -0.014 0.000 2.365 123 M HA 0.470 4.947 4.480 -0.005 0.000 0.350 123 M C 0.389 176.595 176.300 -0.156 0.000 1.274 123 M CA 0.285 55.476 55.300 -0.181 0.000 1.252 123 M CB -0.530 31.760 32.600 -0.517 0.000 1.297 123 M HN 0.605 nan 8.290 nan 0.000 0.438 124 A N 1.199 123.885 122.820 -0.223 0.000 6.031 124 A HA -0.140 4.177 4.320 -0.005 0.000 0.229 124 A C 0.199 177.509 177.584 -0.457 0.000 2.359 124 A CA 0.100 51.818 52.037 -0.533 0.000 0.699 124 A CB -1.656 16.841 19.000 -0.839 0.000 0.885 124 A HN 0.852 nan 8.150 nan 0.000 0.341 125 S N -0.253 114.853 115.700 -0.991 0.000 2.603 125 S HA 0.651 5.118 4.470 -0.005 0.000 0.268 125 S C 0.585 174.900 174.600 -0.474 0.000 1.317 125 S CA 0.527 58.221 58.200 -0.844 0.000 1.012 125 S CB 0.602 63.066 63.200 -1.227 0.000 0.926 125 S HN 2.619 nan 8.310 nan 0.000 0.539 126 C N 0.580 119.622 119.300 -0.430 0.000 3.295 126 C HA 0.637 5.094 4.460 -0.005 0.000 0.370 126 C C 1.264 176.214 174.990 -0.067 0.000 1.974 126 C CA 0.055 58.748 59.018 -0.542 0.000 1.282 126 C CB 0.528 27.339 27.740 -1.549 0.000 2.380 126 C HN 0.894 nan 8.230 nan 0.000 0.443 127 D N 0.617 121.002 120.400 -0.025 0.000 2.219 127 D HA -0.096 4.541 4.640 -0.005 0.000 0.205 127 D C 0.566 176.751 176.300 -0.191 0.000 0.970 127 D CA 1.116 55.071 54.000 -0.074 0.000 0.851 127 D CB -0.394 40.061 40.800 -0.575 0.000 0.943 127 D HN 0.575 nan 8.370 nan 0.000 0.488 128 F N 1.448 121.316 119.950 -0.135 0.000 2.660 128 F HA 0.306 4.830 4.527 -0.005 0.000 0.342 128 F C 0.252 175.981 175.800 -0.118 0.000 1.195 128 F CA -0.089 57.800 58.000 -0.184 0.000 1.300 128 F CB 0.132 38.873 39.000 -0.431 0.000 1.616 128 F HN -0.252 nan 8.300 nan 0.000 0.592 129 S N 0.423 116.180 115.700 0.096 0.000 2.588 129 S HA 0.429 4.896 4.470 -0.005 0.000 0.275 129 S C 0.596 175.267 174.600 0.119 0.000 1.130 129 S CA -0.771 57.478 58.200 0.082 0.000 0.855 129 S CB 1.773 64.972 63.200 -0.000 0.000 1.116 129 S HN 0.412 nan 8.310 nan 0.000 0.472 130 I N -0.507 120.113 120.570 0.084 0.000 3.812 130 I HA 0.415 4.582 4.170 -0.005 0.000 0.320 130 I C 0.341 176.461 176.117 0.006 0.000 1.276 130 I CA -0.127 61.217 61.300 0.074 0.000 1.164 130 I CB -0.243 37.790 38.000 0.055 0.000 1.009 130 I HN 0.541 nan 8.210 nan 0.000 0.431 131 R N 0.488 120.945 120.500 -0.072 0.000 2.664 131 R HA 0.349 4.686 4.340 -0.005 0.000 0.260 131 R C -1.001 175.132 176.300 -0.279 0.000 1.062 131 R CA -0.380 55.617 56.100 -0.172 0.000 0.902 131 R CB 0.462 30.751 30.300 -0.018 0.000 1.258 131 R HN 0.133 nan 8.270 nan 0.000 0.465 132 T N 0.185 114.453 114.554 -0.477 0.000 2.897 132 T HA 0.595 4.942 4.350 -0.005 0.000 0.294 132 T C -0.305 174.312 174.700 -0.138 0.000 1.004 132 T CA -0.179 61.627 62.100 -0.490 0.000 1.106 132 T CB 0.447 68.971 68.868 -0.573 0.000 0.949 132 T HN 0.744 nan 8.240 nan 0.000 0.520 133 Y N -1.451 118.727 120.300 -0.203 0.000 2.841 133 Y HA 0.566 5.114 4.550 -0.004 0.000 0.373 133 Y C -0.814 174.999 175.900 -0.146 0.000 1.170 133 Y CA -0.946 57.071 58.100 -0.139 0.000 1.196 133 Y CB 0.322 38.713 38.460 -0.114 0.000 1.433 133 Y HN 1.052 nan 8.280 nan 0.000 0.479 134 T N -2.261 112.360 114.554 0.111 0.000 2.831 134 T HA 0.446 4.793 4.350 -0.005 0.000 0.287 134 T C -0.425 174.368 174.700 0.156 0.000 1.070 134 T CA -0.669 61.435 62.100 0.007 0.000 1.010 134 T CB 1.232 70.107 68.868 0.011 0.000 1.264 134 T HN 0.796 nan 8.240 nan 0.000 0.532 135 Y N 0.067 120.530 120.300 0.271 0.000 2.583 135 Y HA 0.449 4.997 4.550 -0.004 0.000 0.293 135 Y C 1.519 177.324 175.900 -0.158 0.000 1.157 135 Y CA -0.090 57.917 58.100 -0.156 0.000 1.315 135 Y CB 0.355 38.334 38.460 -0.801 0.000 1.021 135 Y HN 0.815 nan 8.280 nan 0.000 0.536 136 A N -0.185 122.842 122.820 0.346 0.000 3.156 136 A HA 0.239 4.556 4.320 -0.005 0.000 0.311 136 A C -0.336 177.533 177.584 0.476 0.000 1.129 136 A CA -0.527 51.761 52.037 0.418 0.000 0.809 136 A CB -0.059 19.332 19.000 0.652 0.000 1.257 136 A HN 0.166 nan 8.150 nan 0.000 0.491 137 D N 0.642 121.239 120.400 0.328 0.000 2.348 137 D HA 0.002 4.639 4.640 -0.005 0.000 0.211 137 D C 0.230 176.686 176.300 0.261 0.000 0.998 137 D CA 0.931 55.122 54.000 0.318 0.000 0.873 137 D CB 0.438 41.344 40.800 0.177 0.000 0.925 137 D HN 0.461 nan 8.370 nan 0.000 0.524 138 T N 3.601 118.254 114.554 0.166 0.000 2.769 138 T HA 0.181 4.528 4.350 -0.005 0.000 0.293 138 T C -2.344 172.125 174.700 -0.384 0.000 0.931 138 T CA -1.193 60.885 62.100 -0.037 0.000 1.139 138 T CB 1.224 70.085 68.868 -0.011 0.000 0.881 138 T HN -0.054 nan 8.240 nan 0.000 0.532 139 P HA 0.022 nan 4.420 nan 0.000 0.266 139 P C 0.061 176.670 177.300 -1.153 0.000 1.193 139 P CA 0.078 62.480 63.100 -1.162 0.000 0.770 139 P CB 0.261 31.681 31.700 -0.465 0.000 0.836 140 D N 0.490 119.953 120.400 -1.561 0.000 2.697 140 D HA -0.214 4.424 4.640 -0.005 0.000 0.235 140 D C -0.237 175.753 176.300 -0.516 0.000 1.167 140 D CA 1.114 54.648 54.000 -0.777 0.000 0.656 140 D CB -1.249 39.531 40.800 -0.033 0.000 1.025 140 D HN 0.503 nan 8.370 nan 0.000 0.419 141 D N -0.829 119.057 120.400 -0.858 0.000 3.010 141 D HA 0.160 4.797 4.640 -0.005 0.000 0.347 141 D C 1.001 177.490 176.300 0.315 0.000 1.340 141 D CA -0.650 53.305 54.000 -0.075 0.000 0.858 141 D CB -0.391 40.410 40.800 0.002 0.000 1.111 141 D HN -0.011 nan 8.370 nan 0.000 0.482 142 F N 0.237 120.435 119.950 0.414 0.000 2.287 142 F HA -0.133 4.391 4.527 -0.005 0.000 0.301 142 F C 2.182 178.222 175.800 0.401 0.000 1.069 142 F CA 0.911 59.215 58.000 0.508 0.000 1.372 142 F CB -0.130 39.089 39.000 0.365 0.000 1.056 142 F HN 0.274 nan 8.300 nan 0.000 0.523 143 Q N -0.025 120.092 119.800 0.529 0.000 2.319 143 Q HA 0.200 4.537 4.340 -0.005 0.000 0.202 143 Q C 0.791 176.997 176.000 0.343 0.000 0.896 143 Q CA 0.039 56.095 55.803 0.421 0.000 0.942 143 Q CB 0.030 29.070 28.738 0.502 0.000 1.083 143 Q HN 0.486 nan 8.270 nan 0.000 0.510 144 L N 1.263 122.747 121.223 0.435 0.000 3.795 144 L HA -0.287 4.050 4.340 -0.005 0.000 0.489 144 L C 0.522 177.570 176.870 0.297 0.000 1.259 144 L CA -0.017 55.073 54.840 0.417 0.000 0.765 144 L CB -1.686 40.600 42.059 0.378 0.000 1.519 144 L HN 0.296 nan 8.230 nan 0.000 0.842 145 H N -0.636 118.571 119.070 0.228 0.000 2.436 145 H HA 0.012 4.565 4.556 -0.005 0.000 0.294 145 H C 1.829 177.268 175.328 0.184 0.000 1.048 145 H CA 1.750 57.901 56.048 0.172 0.000 1.353 145 H CB 0.155 29.993 29.762 0.127 0.000 1.414 145 H HN 0.416 nan 8.280 nan 0.000 0.536 146 N N -0.087 118.806 118.700 0.321 0.000 2.336 146 N HA 0.010 4.748 4.740 -0.005 0.000 0.189 146 N C -0.575 175.095 175.510 0.266 0.000 1.113 146 N CA -0.203 52.992 53.050 0.241 0.000 0.858 146 N CB -0.077 38.517 38.487 0.178 0.000 0.970 146 N HN 0.152 nan 8.380 nan 0.000 0.471 147 F N 1.943 122.002 119.950 0.182 0.000 2.612 147 F HA 0.048 4.572 4.527 -0.005 0.000 0.389 147 F C 0.587 176.448 175.800 0.102 0.000 1.055 147 F CA -0.028 58.074 58.000 0.170 0.000 1.232 147 F CB 0.260 39.332 39.000 0.120 0.000 1.044 147 F HN -0.010 nan 8.300 nan 0.000 0.560 148 S N 5.972 121.524 115.700 -0.247 0.000 2.588 148 S HA 0.620 5.087 4.470 -0.005 0.000 0.269 148 S C -1.360 173.102 174.600 -0.230 0.000 1.157 148 S CA -1.270 56.869 58.200 -0.102 0.000 0.824 148 S CB 1.354 64.564 63.200 0.016 0.000 1.126 148 S HN 0.665 nan 8.310 nan 0.000 0.464 149 L N 2.442 123.592 121.223 -0.123 0.000 2.275 149 L HA 0.534 4.871 4.340 -0.005 0.000 0.288 149 L C -1.885 174.971 176.870 -0.023 0.000 1.046 149 L CA -1.867 52.910 54.840 -0.105 0.000 0.805 149 L CB 1.213 43.190 42.059 -0.135 0.000 1.193 149 L HN 0.598 nan 8.230 nan 0.000 0.426 150 P HA 0.133 nan 4.420 nan 0.000 0.275 150 P C 0.027 177.275 177.300 -0.087 0.000 1.266 150 P CA -0.414 62.631 63.100 -0.092 0.000 0.793 150 P CB 1.167 32.703 31.700 -0.275 0.000 1.074 151 E N 0.108 120.242 120.200 -0.109 0.000 2.171 151 E HA -0.206 4.141 4.350 -0.005 0.000 0.197 151 E C 1.757 178.319 176.600 -0.063 0.000 0.997 151 E CA 1.516 57.868 56.400 -0.080 0.000 0.810 151 E CB -0.567 29.088 29.700 -0.075 0.000 0.738 151 E HN 0.498 nan 8.360 nan 0.000 0.467 152 E N 0.380 120.538 120.200 -0.070 0.000 2.118 152 E HA -0.175 4.173 4.350 -0.005 0.000 0.195 152 E C 1.447 178.079 176.600 0.053 0.000 0.992 152 E CA 1.406 57.810 56.400 0.005 0.000 0.804 152 E CB -0.003 29.730 29.700 0.054 0.000 0.741 152 E HN 0.331 nan 8.360 nan 0.000 0.458 153 D N -0.944 119.492 120.400 0.059 0.000 2.214 153 D HA -0.074 4.563 4.640 -0.005 0.000 0.217 153 D C 2.152 178.363 176.300 -0.148 0.000 0.973 153 D CA 1.904 55.925 54.000 0.035 0.000 0.880 153 D CB -0.345 40.502 40.800 0.078 0.000 1.031 153 D HN 0.300 nan 8.370 nan 0.000 0.468 154 T N -0.357 114.083 114.554 -0.190 0.000 2.788 154 T HA -0.159 4.189 4.350 -0.005 0.000 0.268 154 T C 1.822 176.442 174.700 -0.132 0.000 1.044 154 T CA 1.298 63.254 62.100 -0.240 0.000 1.139 154 T CB 0.056 68.833 68.868 -0.153 0.000 0.867 154 T HN 0.035 nan 8.240 nan 0.000 0.454 155 K N 0.015 120.368 120.400 -0.079 0.000 2.313 155 K HA 0.284 4.601 4.320 -0.005 0.000 0.197 155 K C 1.986 178.565 176.600 -0.034 0.000 1.061 155 K CA 0.102 56.361 56.287 -0.047 0.000 0.980 155 K CB 0.126 32.605 32.500 -0.035 0.000 0.888 155 K HN 0.392 nan 8.250 nan 0.000 0.502 156 L N 0.217 121.423 121.223 -0.027 0.000 2.370 156 L HA 0.139 4.476 4.340 -0.005 0.000 0.191 156 L C 2.201 179.068 176.870 -0.005 0.000 1.203 156 L CA 0.236 55.071 54.840 -0.009 0.000 0.825 156 L CB -0.732 41.331 42.059 0.008 0.000 1.048 156 L HN -0.104 nan 8.230 nan 0.000 0.487 157 K N 0.868 121.282 120.400 0.023 0.000 1.987 157 K HA -0.172 4.146 4.320 -0.005 0.000 0.216 157 K C 2.046 178.640 176.600 -0.011 0.000 1.051 157 K CA 1.801 58.118 56.287 0.050 0.000 0.942 157 K CB -0.397 32.196 32.500 0.155 0.000 0.722 157 K HN 0.173 nan 8.250 nan 0.000 0.444 158 I N 0.725 121.241 120.570 -0.089 0.000 2.118 158 I HA -0.243 3.924 4.170 -0.005 0.000 0.241 158 I C -0.890 175.107 176.117 -0.200 0.000 1.070 158 I CA 1.458 62.613 61.300 -0.242 0.000 1.327 158 I CB -1.115 36.626 38.000 -0.433 0.000 1.034 158 I HN 0.122 nan 8.210 nan 0.000 0.405 159 P HA -0.162 nan 4.420 nan 0.000 0.216 159 P C 1.926 179.226 177.300 -0.000 0.000 1.150 159 P CA 1.443 64.565 63.100 0.037 0.000 0.837 159 P CB 0.016 31.726 31.700 0.017 0.000 0.786 160 L N -1.395 119.805 121.223 -0.038 0.000 2.093 160 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 160 L C 2.236 179.043 176.870 -0.104 0.000 1.085 160 L CA 1.064 55.877 54.840 -0.045 0.000 0.755 160 L CB -0.772 41.275 42.059 -0.020 0.000 0.904 160 L HN -0.033 nan 8.230 nan 0.000 0.435 161 I N -0.795 119.688 120.570 -0.145 0.000 2.179 161 I HA -0.281 3.886 4.170 -0.005 0.000 0.242 161 I C 2.643 178.622 176.117 -0.230 0.000 1.088 161 I CA 1.539 62.708 61.300 -0.218 0.000 1.357 161 I CB -1.526 36.332 38.000 -0.236 0.000 1.051 161 I HN 0.336 nan 8.210 nan 0.000 0.409 162 H N 1.482 120.490 119.070 -0.103 0.000 2.319 162 H HA -0.099 4.455 4.556 -0.004 0.000 0.299 162 H C 2.447 177.707 175.328 -0.112 0.000 1.092 162 H CA 1.463 57.454 56.048 -0.095 0.000 1.302 162 H CB -0.261 29.460 29.762 -0.067 0.000 1.373 162 H HN 0.325 nan 8.280 nan 0.000 0.497 163 R N 0.309 120.821 120.500 0.019 0.000 2.152 163 R HA -0.046 4.291 4.340 -0.005 0.000 0.232 163 R C 2.489 178.717 176.300 -0.120 0.000 1.117 163 R CA 0.934 57.014 56.100 -0.034 0.000 0.981 163 R CB -0.112 30.172 30.300 -0.026 0.000 0.870 163 R HN 0.238 nan 8.270 nan 0.000 0.451 164 A N 1.233 123.897 122.820 -0.260 0.000 1.872 164 A HA -0.065 4.252 4.320 -0.005 0.000 0.214 164 A C 2.131 179.458 177.584 -0.430 0.000 1.187 164 A CA 0.917 52.600 52.037 -0.589 0.000 0.614 164 A CB -0.418 17.891 19.000 -1.152 0.000 0.826 164 A HN 0.142 nan 8.150 nan 0.000 0.442 165 L N -0.737 120.324 121.223 -0.271 0.000 2.141 165 L HA -0.232 4.106 4.340 -0.005 0.000 0.209 165 L C 2.798 179.633 176.870 -0.058 0.000 1.094 165 L CA 1.402 56.164 54.840 -0.131 0.000 0.763 165 L CB -0.950 41.065 42.059 -0.073 0.000 0.908 165 L HN 0.512 nan 8.230 nan 0.000 0.437 166 Q N 0.337 120.109 119.800 -0.047 0.000 2.030 166 Q HA -0.188 4.149 4.340 -0.005 0.000 0.204 166 Q C 2.369 178.365 176.000 -0.007 0.000 0.986 166 Q CA 1.411 57.203 55.803 -0.019 0.000 0.843 166 Q CB -0.167 28.562 28.738 -0.015 0.000 0.904 166 Q HN 0.514 nan 8.270 nan 0.000 0.420 167 L N 0.483 121.700 121.223 -0.010 0.000 2.291 167 L HA 0.030 4.368 4.340 -0.005 0.000 0.214 167 L C 0.960 177.870 176.870 0.067 0.000 1.120 167 L CA -0.379 54.481 54.840 0.033 0.000 0.799 167 L CB -0.457 41.635 42.059 0.055 0.000 0.925 167 L HN 0.065 nan 8.230 nan 0.000 0.446 168 A N 0.489 123.340 122.820 0.052 0.000 2.591 168 A HA -0.177 4.140 4.320 -0.005 0.000 0.244 168 A C 1.394 179.027 177.584 0.083 0.000 1.031 168 A CA 0.389 52.490 52.037 0.107 0.000 0.767 168 A CB 0.143 19.179 19.000 0.060 0.000 0.942 168 A HN 0.445 nan 8.150 nan 0.000 0.514 169 Q N 1.787 121.645 119.800 0.097 0.000 2.187 169 Q HA -0.045 4.293 4.340 -0.005 0.000 0.199 169 Q C 0.436 176.459 176.000 0.039 0.000 0.957 169 Q CA 1.040 56.875 55.803 0.054 0.000 0.857 169 Q CB 0.157 28.917 28.738 0.037 0.000 0.929 169 Q HN 0.828 nan 8.270 nan 0.000 0.453 170 R N -0.116 120.416 120.500 0.052 0.000 2.888 170 R HA 0.476 4.813 4.340 -0.005 0.000 0.264 170 R C -2.655 173.665 176.300 0.034 0.000 1.045 170 R CA -2.129 53.989 56.100 0.032 0.000 0.962 170 R CB 0.970 31.283 30.300 0.021 0.000 1.210 170 R HN -0.041 nan 8.270 nan 0.000 0.479 171 P HA 0.042 nan 4.420 nan 0.000 0.267 171 P C -1.004 176.296 177.300 0.001 0.000 1.209 171 P CA -0.054 63.045 63.100 -0.000 0.000 0.763 171 P CB 0.582 32.273 31.700 -0.017 0.000 0.816 172 V N 3.546 123.464 119.914 0.007 0.000 2.427 172 V HA 0.297 4.414 4.120 -0.005 0.000 0.286 172 V C 0.387 176.464 176.094 -0.029 0.000 1.034 172 V CA -0.255 62.056 62.300 0.019 0.000 0.893 172 V CB 1.610 33.464 31.823 0.052 0.000 0.982 172 V HN 0.456 nan 8.190 nan 0.000 0.452 173 S N 5.159 120.824 115.700 -0.060 0.000 2.525 173 S HA 0.710 5.177 4.470 -0.005 0.000 0.290 173 S C -0.435 174.188 174.600 0.039 0.000 1.152 173 S CA -0.548 57.618 58.200 -0.057 0.000 1.072 173 S CB 1.101 64.115 63.200 -0.311 0.000 1.027 173 S HN 0.503 nan 8.310 nan 0.000 0.500 174 L N 3.019 124.281 121.223 0.065 0.000 2.307 174 L HA 0.598 4.936 4.340 -0.005 0.000 0.284 174 L C -0.872 176.240 176.870 0.405 0.000 1.023 174 L CA -0.853 53.985 54.840 -0.004 0.000 0.810 174 L CB 1.225 42.861 42.059 -0.704 0.000 1.231 174 L HN 0.405 nan 8.230 nan 0.000 0.423 175 L N 3.432 124.943 121.223 0.479 0.000 2.333 175 L HA 0.814 5.151 4.340 -0.005 0.000 0.280 175 L C -0.393 176.744 176.870 0.444 0.000 1.004 175 L CA -0.126 54.993 54.840 0.465 0.000 0.820 175 L CB 1.555 43.839 42.059 0.375 0.000 1.247 175 L HN 0.658 nan 8.230 nan 0.000 0.416 176 A N 3.328 126.276 122.820 0.213 0.000 2.330 176 A HA 0.896 5.214 4.320 -0.005 0.000 0.327 176 A C -0.715 176.809 177.584 -0.100 0.000 1.155 176 A CA -0.440 51.560 52.037 -0.062 0.000 0.803 176 A CB 1.075 19.690 19.000 -0.643 0.000 1.208 176 A HN 0.691 nan 8.150 nan 0.000 0.477 177 S N 3.270 118.945 115.700 -0.041 0.000 2.619 177 S HA 0.689 5.156 4.470 -0.005 0.000 0.280 177 S C -3.030 171.607 174.600 0.061 0.000 1.150 177 S CA -0.861 57.328 58.200 -0.019 0.000 0.978 177 S CB 2.257 65.461 63.200 0.007 0.000 1.041 177 S HN 0.667 nan 8.310 nan 0.000 0.485 178 P HA 0.297 nan 4.420 nan 0.000 0.284 178 P C -0.066 177.342 177.300 0.180 0.000 1.258 178 P CA -0.637 62.522 63.100 0.098 0.000 0.824 178 P CB 1.392 33.100 31.700 0.014 0.000 1.038 179 W N 0.342 121.649 121.300 0.012 0.000 2.850 179 W HA 0.080 4.738 4.660 -0.004 0.000 0.260 179 W C 0.560 177.080 176.519 0.001 0.000 1.129 179 W CA 0.613 57.982 57.345 0.039 0.000 1.587 179 W CB 0.748 30.243 29.460 0.060 0.000 1.041 179 W HN 0.256 nan 8.180 nan 0.000 0.614 180 T N 0.022 114.666 114.554 0.150 0.000 2.883 180 T HA 0.367 4.714 4.350 -0.005 0.000 0.301 180 T C -0.464 174.052 174.700 -0.307 0.000 1.158 180 T CA -0.320 61.723 62.100 -0.094 0.000 1.007 180 T CB 1.566 70.393 68.868 -0.069 0.000 1.186 180 T HN -0.070 nan 8.240 nan 0.000 0.499 181 S N 2.876 118.165 115.700 -0.685 0.000 2.718 181 S HA 0.805 5.272 4.470 -0.005 0.000 0.300 181 S C -2.880 171.305 174.600 -0.693 0.000 1.117 181 S CA -1.491 56.060 58.200 -1.082 0.000 1.002 181 S CB 0.907 62.904 63.200 -2.004 0.000 1.092 181 S HN 0.531 nan 8.310 nan 0.000 0.542 182 P HA 0.032 nan 4.420 nan 0.000 0.266 182 P C 1.148 178.086 177.300 -0.603 0.000 1.186 182 P CA 0.283 63.049 63.100 -0.555 0.000 0.767 182 P CB 0.228 31.398 31.700 -0.883 0.000 0.820 183 T N -1.172 113.210 114.554 -0.286 0.000 2.915 183 T HA -0.145 4.202 4.350 -0.005 0.000 0.269 183 T C 1.323 175.930 174.700 -0.155 0.000 1.071 183 T CA 0.747 62.732 62.100 -0.191 0.000 1.132 183 T CB -0.744 68.099 68.868 -0.042 0.000 0.878 183 T HN 0.549 nan 8.240 nan 0.000 0.479 184 W N 1.212 122.422 121.300 -0.150 0.000 2.699 184 W HA 0.297 4.954 4.660 -0.005 0.000 0.249 184 W C 1.017 177.413 176.519 -0.205 0.000 1.280 184 W CA -0.309 56.953 57.345 -0.138 0.000 1.345 184 W CB -0.990 28.408 29.460 -0.103 0.000 1.128 184 W HN 0.275 nan 8.180 nan 0.000 0.642 185 L N 0.637 121.500 121.223 -0.601 0.000 2.585 185 L HA 0.172 4.509 4.340 -0.005 0.000 0.226 185 L C 0.785 177.297 176.870 -0.597 0.000 1.113 185 L CA 0.535 54.992 54.840 -0.637 0.000 0.876 185 L CB -0.212 41.356 42.059 -0.818 0.000 1.072 185 L HN -0.261 nan 8.230 nan 0.000 0.468 186 K N -0.486 119.627 120.400 -0.478 0.000 2.118 186 K HA 0.224 4.541 4.320 -0.005 0.000 0.254 186 K C 1.250 177.673 176.600 -0.295 0.000 0.961 186 K CA 0.041 56.083 56.287 -0.409 0.000 0.876 186 K CB 1.628 33.910 32.500 -0.364 0.000 1.077 186 K HN -0.084 nan 8.250 nan 0.000 0.440 187 T N -1.629 112.769 114.554 -0.259 0.000 2.746 187 T HA -0.181 4.166 4.350 -0.005 0.000 0.267 187 T C 1.241 175.866 174.700 -0.125 0.000 1.039 187 T CA 1.620 63.614 62.100 -0.177 0.000 1.142 187 T CB -0.297 68.483 68.868 -0.147 0.000 0.866 187 T HN 0.687 nan 8.240 nan 0.000 0.444 188 N N 1.459 120.084 118.700 -0.125 0.000 2.270 188 N HA 0.202 4.939 4.740 -0.005 0.000 0.198 188 N C 1.454 176.921 175.510 -0.073 0.000 1.117 188 N CA 0.406 53.405 53.050 -0.085 0.000 0.845 188 N CB -0.718 37.724 38.487 -0.075 0.000 0.980 188 N HN 0.650 nan 8.380 nan 0.000 0.486 189 G N -0.607 108.138 108.800 -0.092 0.000 2.337 189 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.290 189 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.290 189 G C 0.124 174.993 174.900 -0.050 0.000 1.003 189 G CA 0.713 45.776 45.100 -0.063 0.000 0.825 189 G HN 0.894 nan 8.290 nan 0.000 0.509 190 A N -1.562 121.217 122.820 -0.068 0.000 2.423 190 A HA 0.853 5.170 4.320 -0.005 0.000 0.304 190 A C 1.288 178.837 177.584 -0.058 0.000 1.104 190 A CA 0.219 52.230 52.037 -0.043 0.000 0.757 190 A CB 1.448 20.437 19.000 -0.019 0.000 1.313 190 A HN 1.401 nan 8.150 nan 0.000 0.423 191 V N -0.909 118.988 119.914 -0.029 0.000 2.871 191 V HA 0.067 4.184 4.120 -0.005 0.000 0.256 191 V C 0.624 176.749 176.094 0.051 0.000 1.082 191 V CA 1.659 63.944 62.300 -0.025 0.000 1.105 191 V CB -1.634 30.170 31.823 -0.031 0.000 0.713 191 V HN 0.932 nan 8.190 nan 0.000 0.473 192 N N 0.076 118.826 118.700 0.085 0.000 3.294 192 N HA 0.657 5.394 4.740 -0.005 0.000 0.355 192 N C 0.352 175.903 175.510 0.070 0.000 1.497 192 N CA 0.142 53.271 53.050 0.132 0.000 0.707 192 N CB 0.618 39.217 38.487 0.186 0.000 1.732 192 N HN 0.953 nan 8.380 nan 0.000 0.640 193 G N -0.412 108.440 108.800 0.086 0.000 2.814 193 G HA2 -0.203 3.755 3.960 -0.005 0.000 0.677 193 G HA3 -0.203 3.755 3.960 -0.005 0.000 0.677 193 G C -0.799 174.111 174.900 0.016 0.000 1.429 193 G CA -0.175 44.950 45.100 0.042 0.000 0.868 193 G HN 0.880 nan 8.290 nan 0.000 0.553 194 K N 0.673 121.067 120.400 -0.009 0.000 2.361 194 K HA 0.485 4.802 4.320 -0.005 0.000 0.283 194 K C 0.656 177.214 176.600 -0.069 0.000 1.078 194 K CA 0.774 57.036 56.287 -0.042 0.000 1.041 194 K CB -0.586 31.890 32.500 -0.040 0.000 0.932 194 K HN 1.564 nan 8.250 nan 0.000 0.462 195 G N 1.921 110.660 108.800 -0.103 0.000 2.752 195 G HA2 0.308 4.265 3.960 -0.005 0.000 0.298 195 G HA3 0.308 4.265 3.960 -0.005 0.000 0.298 195 G C -1.271 173.494 174.900 -0.225 0.000 1.434 195 G CA -0.647 44.364 45.100 -0.147 0.000 1.004 195 G HN 0.581 nan 8.290 nan 0.000 0.560 196 S N 0.987 116.529 115.700 -0.263 0.000 2.806 196 S HA 0.815 5.282 4.470 -0.005 0.000 0.315 196 S C 0.186 174.518 174.600 -0.446 0.000 1.127 196 S CA -0.946 57.010 58.200 -0.407 0.000 0.918 196 S CB 1.066 64.094 63.200 -0.287 0.000 1.240 196 S HN 0.666 nan 8.310 nan 0.000 0.552 197 L N 1.043 121.904 121.223 -0.603 0.000 2.482 197 L HA 0.276 4.613 4.340 -0.005 0.000 0.273 197 L C 0.589 177.265 176.870 -0.324 0.000 1.228 197 L CA -0.237 54.246 54.840 -0.594 0.000 0.827 197 L CB 0.184 41.714 42.059 -0.881 0.000 1.099 197 L HN 0.664 nan 8.230 nan 0.000 0.494 198 K N 0.856 121.028 120.400 -0.379 0.000 2.154 198 K HA 0.499 4.816 4.320 -0.005 0.000 0.264 198 K C 0.510 177.202 176.600 0.154 0.000 1.008 198 K CA 0.206 56.334 56.287 -0.265 0.000 0.937 198 K CB 1.046 33.106 32.500 -0.733 0.000 1.002 198 K HN 0.800 nan 8.250 nan 0.000 0.469 199 G N 1.061 109.989 108.800 0.213 0.000 2.562 199 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.250 199 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.250 199 G C -0.906 174.117 174.900 0.204 0.000 1.269 199 G CA 0.009 45.282 45.100 0.288 0.000 0.919 199 G HN 0.674 nan 8.290 nan 0.000 0.574 200 Q N -0.127 119.709 119.800 0.060 0.000 2.458 200 Q HA 0.685 5.022 4.340 -0.005 0.000 0.282 200 Q C -3.103 172.498 176.000 -0.665 0.000 1.106 200 Q CA -1.997 53.670 55.803 -0.225 0.000 0.814 200 Q CB 1.508 30.162 28.738 -0.140 0.000 1.425 200 Q HN 0.362 nan 8.270 nan 0.000 0.437 201 P HA 0.107 nan 4.420 nan 0.000 0.262 201 P C 0.442 177.649 177.300 -0.154 0.000 1.182 201 P CA 2.296 65.133 63.100 -0.438 0.000 0.761 201 P CB 0.219 31.919 31.700 0.001 0.000 0.795 202 G N 2.314 111.114 108.800 0.001 0.000 2.339 202 G HA2 -0.182 3.776 3.960 -0.005 0.000 0.209 202 G HA3 -0.182 3.776 3.960 -0.005 0.000 0.209 202 G C 0.082 175.028 174.900 0.077 0.000 1.015 202 G CA 0.167 45.294 45.100 0.044 0.000 0.635 202 G HN 0.675 nan 8.290 nan 0.000 0.499 203 D N 0.573 121.024 120.400 0.085 0.000 2.393 203 D HA 0.420 5.057 4.640 -0.005 0.000 0.246 203 D C 1.836 178.224 176.300 0.147 0.000 1.275 203 D CA -0.139 53.912 54.000 0.086 0.000 0.979 203 D CB 0.336 41.177 40.800 0.069 0.000 1.101 203 D HN 0.359 nan 8.370 nan 0.000 0.505 204 I N -0.687 119.891 120.570 0.014 0.000 2.315 204 I HA -0.326 3.841 4.170 -0.005 0.000 0.251 204 I C 1.402 177.697 176.117 0.296 0.000 1.125 204 I CA 1.265 62.597 61.300 0.055 0.000 1.392 204 I CB -0.087 37.793 38.000 -0.199 0.000 1.065 204 I HN 0.411 nan 8.210 nan 0.000 0.424 205 Y N 0.011 120.536 120.300 0.376 0.000 2.089 205 Y HA -0.311 4.236 4.550 -0.005 0.000 0.282 205 Y C 2.631 178.725 175.900 0.323 0.000 1.139 205 Y CA 1.623 59.943 58.100 0.366 0.000 1.123 205 Y CB -0.573 38.053 38.460 0.276 0.000 0.980 205 Y HN 0.222 nan 8.280 nan 0.000 0.493 206 H N -0.467 118.877 119.070 0.456 0.000 2.421 206 H HA -0.144 4.409 4.556 -0.005 0.000 0.298 206 H C 2.058 177.701 175.328 0.525 0.000 1.087 206 H CA 1.352 57.709 56.048 0.515 0.000 1.330 206 H CB -0.122 29.949 29.762 0.515 0.000 1.388 206 H HN 0.300 nan 8.280 nan 0.000 0.526 207 Q N -0.328 119.765 119.800 0.488 0.000 2.123 207 Q HA -0.065 4.273 4.340 -0.005 0.000 0.199 207 Q C 2.137 178.357 176.000 0.367 0.000 0.966 207 Q CA 1.426 57.433 55.803 0.341 0.000 0.845 207 Q CB -0.270 28.615 28.738 0.244 0.000 0.907 207 Q HN 0.470 nan 8.270 nan 0.000 0.439 208 T N 0.592 115.411 114.554 0.443 0.000 2.746 208 T HA -0.153 4.195 4.350 -0.005 0.000 0.267 208 T C 1.231 176.235 174.700 0.508 0.000 1.039 208 T CA 0.849 63.225 62.100 0.459 0.000 1.142 208 T CB -0.338 68.833 68.868 0.505 0.000 0.866 208 T HN 0.497 nan 8.240 nan 0.000 0.444 209 W N 1.565 123.021 121.300 0.260 0.000 2.355 209 W HA -0.140 4.518 4.660 -0.004 0.000 0.309 209 W C 2.588 179.409 176.519 0.502 0.000 1.206 209 W CA 0.793 58.304 57.345 0.276 0.000 1.284 209 W CB -0.201 29.355 29.460 0.160 0.000 1.145 209 W HN 0.284 nan 8.180 nan 0.000 0.502 210 A N 1.179 124.245 122.820 0.409 0.000 1.883 210 A HA -0.249 4.069 4.320 -0.005 0.000 0.217 210 A C 1.947 179.603 177.584 0.121 0.000 1.186 210 A CA 1.935 54.021 52.037 0.082 0.000 0.624 210 A CB -1.046 17.944 19.000 -0.017 0.000 0.822 210 A HN 0.364 nan 8.150 nan 0.000 0.444 211 R N -2.254 118.360 120.500 0.191 0.000 2.105 211 R HA -0.203 4.134 4.340 -0.005 0.000 0.239 211 R C 2.098 178.482 176.300 0.139 0.000 1.135 211 R CA 1.710 57.897 56.100 0.145 0.000 0.967 211 R CB -0.623 29.783 30.300 0.176 0.000 0.861 211 R HN 0.722 nan 8.270 nan 0.000 0.442 212 Y N 0.662 121.023 120.300 0.102 0.000 2.151 212 Y HA -0.293 4.255 4.550 -0.004 0.000 0.284 212 Y C 1.857 177.729 175.900 -0.047 0.000 1.166 212 Y CA 1.668 59.807 58.100 0.065 0.000 1.163 212 Y CB -0.260 38.280 38.460 0.134 0.000 0.974 212 Y HN -0.094 nan 8.280 nan 0.000 0.511 213 F N -1.144 118.744 119.950 -0.104 0.000 2.134 213 F HA -0.233 4.291 4.527 -0.005 0.000 0.299 213 F C 2.343 178.063 175.800 -0.133 0.000 1.097 213 F CA 1.522 59.430 58.000 -0.154 0.000 1.264 213 F CB -1.114 37.740 39.000 -0.245 0.000 1.001 213 F HN -0.130 nan 8.300 nan 0.000 0.479 214 V N -0.175 119.776 119.914 0.061 0.000 2.358 214 V HA -0.248 3.869 4.120 -0.005 0.000 0.246 214 V C 2.466 178.476 176.094 -0.140 0.000 1.047 214 V CA 1.511 63.813 62.300 0.004 0.000 1.035 214 V CB -0.558 31.284 31.823 0.032 0.000 0.658 214 V HN 0.192 nan 8.190 nan 0.000 0.452 215 K N -0.375 119.810 120.400 -0.358 0.000 2.097 215 K HA -0.163 4.154 4.320 -0.005 0.000 0.206 215 K C 2.060 178.262 176.600 -0.664 0.000 1.049 215 K CA 1.629 57.432 56.287 -0.806 0.000 0.933 215 K CB -0.652 30.771 32.500 -1.795 0.000 0.717 215 K HN 0.520 nan 8.250 nan 0.000 0.442 216 F N 1.957 121.592 119.950 -0.526 0.000 2.075 216 F HA -0.156 4.369 4.527 -0.004 0.000 0.297 216 F C 2.031 177.746 175.800 -0.141 0.000 1.113 216 F CA 1.288 59.180 58.000 -0.180 0.000 1.218 216 F CB -0.476 38.385 39.000 -0.232 0.000 0.984 216 F HN -0.131 nan 8.300 nan 0.000 0.472 217 L N 0.083 121.131 121.223 -0.293 0.000 2.127 217 L HA -0.245 4.092 4.340 -0.005 0.000 0.211 217 L C 2.182 178.875 176.870 -0.295 0.000 1.089 217 L CA 1.473 56.022 54.840 -0.485 0.000 0.757 217 L CB -0.852 40.706 42.059 -0.835 0.000 0.899 217 L HN 0.213 nan 8.230 nan 0.000 0.434 218 D N 0.057 120.395 120.400 -0.104 0.000 2.103 218 D HA -0.110 4.527 4.640 -0.005 0.000 0.199 218 D C 2.261 178.562 176.300 0.001 0.000 0.978 218 D CA 1.455 55.490 54.000 0.059 0.000 0.829 218 D CB 0.034 40.846 40.800 0.020 0.000 0.981 218 D HN 0.282 nan 8.370 nan 0.000 0.464 219 A N 0.400 123.199 122.820 -0.035 0.000 1.917 219 A HA -0.235 4.082 4.320 -0.005 0.000 0.219 219 A C 2.098 179.711 177.584 0.048 0.000 1.182 219 A CA 1.330 53.381 52.037 0.024 0.000 0.633 219 A CB -1.059 17.992 19.000 0.085 0.000 0.819 219 A HN 0.235 nan 8.150 nan 0.000 0.448 220 Y N -0.350 119.840 120.300 -0.183 0.000 2.263 220 Y HA 0.018 4.566 4.550 -0.004 0.000 0.292 220 Y C 2.863 178.776 175.900 0.022 0.000 1.130 220 Y CA 0.626 58.674 58.100 -0.087 0.000 1.179 220 Y CB -0.462 37.886 38.460 -0.186 0.000 0.998 220 Y HN 0.336 nan 8.280 nan 0.000 0.532 221 A N 0.061 122.959 122.820 0.131 0.000 1.933 221 A HA -0.215 4.103 4.320 -0.005 0.000 0.218 221 A C 2.027 179.636 177.584 0.041 0.000 1.175 221 A CA 1.817 53.925 52.037 0.119 0.000 0.628 221 A CB -0.607 18.503 19.000 0.183 0.000 0.814 221 A HN 0.512 nan 8.150 nan 0.000 0.444 222 E N -0.854 119.332 120.200 -0.023 0.000 2.209 222 E HA -0.173 4.175 4.350 -0.005 0.000 0.196 222 E C 0.869 177.317 176.600 -0.254 0.000 0.993 222 E CA 0.992 57.303 56.400 -0.148 0.000 0.819 222 E CB -0.177 29.394 29.700 -0.216 0.000 0.745 222 E HN 0.695 nan 8.360 nan 0.000 0.477 223 H N 0.320 119.357 119.070 -0.055 0.000 2.537 223 H HA 0.124 4.678 4.556 -0.005 0.000 0.295 223 H C -0.069 175.300 175.328 0.069 0.000 1.054 223 H CA 0.214 56.240 56.048 -0.037 0.000 1.156 223 H CB 0.425 30.090 29.762 -0.161 0.000 1.468 223 H HN -0.032 nan 8.280 nan 0.000 0.551 224 K N 0.263 120.729 120.400 0.110 0.000 3.096 224 K HA -0.172 4.145 4.320 -0.005 0.000 0.266 224 K C -0.508 176.194 176.600 0.170 0.000 1.043 224 K CA 0.344 56.702 56.287 0.118 0.000 0.758 224 K CB -2.082 30.463 32.500 0.074 0.000 1.260 224 K HN 0.406 nan 8.250 nan 0.000 0.481 225 L N 1.405 122.707 121.223 0.133 0.000 2.404 225 L HA 0.256 4.593 4.340 -0.005 0.000 0.272 225 L C 0.073 176.987 176.870 0.072 0.000 0.980 225 L CA -0.694 54.184 54.840 0.064 0.000 0.836 225 L CB 1.823 43.913 42.059 0.051 0.000 1.238 225 L HN -0.020 nan 8.230 nan 0.000 0.408 226 Q N 2.825 122.633 119.800 0.014 0.000 2.274 226 Q HA 0.545 4.883 4.340 -0.005 0.000 0.260 226 Q C -0.916 175.081 176.000 -0.005 0.000 0.974 226 Q CA -0.557 55.296 55.803 0.083 0.000 0.876 226 Q CB 2.688 31.482 28.738 0.093 0.000 1.297 226 Q HN 0.282 nan 8.270 nan 0.000 0.446 227 F N 0.042 120.012 119.950 0.033 0.000 2.408 227 F HA 0.214 4.739 4.527 -0.004 0.000 0.325 227 F C 1.044 176.904 175.800 0.100 0.000 1.082 227 F CA -0.597 57.440 58.000 0.062 0.000 1.032 227 F CB 0.767 39.778 39.000 0.017 0.000 1.259 227 F HN 0.721 nan 8.300 nan 0.000 0.503 228 W N 1.840 123.216 121.300 0.128 0.000 2.683 228 W HA 0.618 5.276 4.660 -0.004 0.000 0.267 228 W C -0.390 176.127 176.519 -0.002 0.000 1.243 228 W CA 0.682 58.038 57.345 0.018 0.000 1.380 228 W CB 0.112 29.550 29.460 -0.036 0.000 1.063 228 W HN 0.476 nan 8.180 nan 0.000 0.599 229 A N 0.361 122.969 122.820 -0.353 0.000 2.586 229 A HA 0.619 4.937 4.320 -0.005 0.000 0.290 229 A C -1.423 175.993 177.584 -0.280 0.000 1.086 229 A CA -0.175 51.469 52.037 -0.655 0.000 0.665 229 A CB 0.706 18.783 19.000 -1.538 0.000 1.279 229 A HN 0.597 nan 8.150 nan 0.000 0.423 230 V N -1.877 117.873 119.914 -0.275 0.000 2.971 230 V HA 0.914 5.032 4.120 -0.005 0.000 0.309 230 V C -0.181 175.837 176.094 -0.126 0.000 1.130 230 V CA -0.001 62.212 62.300 -0.144 0.000 0.964 230 V CB 1.254 33.049 31.823 -0.046 0.000 1.029 230 V HN 1.800 nan 8.190 nan 0.000 0.427 231 T N 0.407 114.921 114.554 -0.067 0.000 2.907 231 T HA 0.708 5.056 4.350 -0.005 0.000 0.284 231 T C 1.221 175.914 174.700 -0.013 0.000 1.004 231 T CA 0.047 62.101 62.100 -0.076 0.000 1.063 231 T CB 1.670 70.482 68.868 -0.094 0.000 0.992 231 T HN 1.721 nan 8.240 nan 0.000 0.483 232 A N 1.058 123.827 122.820 -0.085 0.000 2.070 232 A HA 0.242 4.560 4.320 -0.005 0.000 0.220 232 A C 0.859 178.406 177.584 -0.061 0.000 1.159 232 A CA 1.420 53.402 52.037 -0.092 0.000 0.656 232 A CB -0.821 18.090 19.000 -0.148 0.000 0.800 232 A HN 1.059 nan 8.150 nan 0.000 0.453 233 E N -2.274 117.847 120.200 -0.132 0.000 2.650 233 E HA 0.164 4.511 4.350 -0.005 0.000 0.297 233 E C -1.345 175.072 176.600 -0.304 0.000 1.131 233 E CA -0.322 55.980 56.400 -0.163 0.000 0.913 233 E CB -0.185 29.315 29.700 -0.334 0.000 1.181 233 E HN 0.192 nan 8.360 nan 0.000 0.440 234 N N 2.682 121.120 118.700 -0.437 0.000 2.470 234 N HA 0.192 4.929 4.740 -0.005 0.000 0.268 234 N C -0.819 174.334 175.510 -0.594 0.000 1.136 234 N CA 0.362 52.989 53.050 -0.704 0.000 0.961 234 N CB 0.485 38.022 38.487 -1.584 0.000 1.067 234 N HN 0.573 nan 8.380 nan 0.000 0.468 235 E N 1.851 121.697 120.200 -0.590 0.000 2.160 235 E HA -0.196 4.152 4.350 -0.005 0.000 0.180 235 E C -1.665 174.703 176.600 -0.386 0.000 1.452 235 E CA 0.059 56.139 56.400 -0.534 0.000 0.683 235 E CB -0.475 28.976 29.700 -0.414 0.000 1.072 235 E HN 0.688 nan 8.360 nan 0.000 0.332 236 P HA -0.236 nan 4.420 nan 0.000 0.218 236 P C 1.413 178.702 177.300 -0.020 0.000 1.148 236 P CA 1.783 64.842 63.100 -0.068 0.000 0.822 236 P CB 0.093 31.812 31.700 0.031 0.000 0.784 237 S N -0.126 115.498 115.700 -0.126 0.000 2.447 237 S HA 0.002 4.469 4.470 -0.005 0.000 0.233 237 S C 2.209 176.696 174.600 -0.187 0.000 1.006 237 S CA 0.865 59.038 58.200 -0.044 0.000 0.957 237 S CB -1.187 61.972 63.200 -0.069 0.000 0.773 237 S HN 0.146 nan 8.310 nan 0.000 0.507 238 A N 1.809 124.410 122.820 -0.366 0.000 1.969 238 A HA 0.285 4.603 4.320 -0.005 0.000 0.218 238 A C 2.244 179.451 177.584 -0.628 0.000 1.169 238 A CA 1.152 52.758 52.037 -0.720 0.000 0.635 238 A CB -1.499 16.806 19.000 -1.158 0.000 0.810 238 A HN 0.663 nan 8.150 nan 0.000 0.445 239 G N -0.857 107.737 108.800 -0.343 0.000 2.882 239 G HA2 0.169 4.126 3.960 -0.005 0.000 0.206 239 G HA3 0.169 4.126 3.960 -0.005 0.000 0.206 239 G C 1.022 175.842 174.900 -0.133 0.000 1.155 239 G CA 0.509 45.492 45.100 -0.194 0.000 0.800 239 G HN 0.451 nan 8.290 nan 0.000 0.524 240 L N -0.411 120.735 121.223 -0.128 0.000 2.693 240 L HA 0.386 4.723 4.340 -0.005 0.000 0.235 240 L C 0.335 177.162 176.870 -0.070 0.000 1.127 240 L CA -0.107 54.691 54.840 -0.070 0.000 0.914 240 L CB 0.330 42.376 42.059 -0.022 0.000 1.193 240 L HN 0.039 nan 8.230 nan 0.000 0.502 241 L N 1.269 122.432 121.223 -0.100 0.000 2.255 241 L HA 0.232 4.570 4.340 -0.005 0.000 0.289 241 L C 0.686 177.546 176.870 -0.016 0.000 1.046 241 L CA -0.459 54.347 54.840 -0.057 0.000 0.816 241 L CB 1.215 43.238 42.059 -0.060 0.000 1.197 241 L HN 0.140 nan 8.230 nan 0.000 0.427 242 S N 2.008 117.694 115.700 -0.023 0.000 2.575 242 S HA 0.214 4.681 4.470 -0.005 0.000 0.295 242 S C 1.119 175.709 174.600 -0.016 0.000 1.267 242 S CA 0.007 58.194 58.200 -0.021 0.000 1.074 242 S CB 0.562 63.745 63.200 -0.029 0.000 0.829 242 S HN 1.081 nan 8.310 nan 0.000 0.497 243 G N 1.771 110.563 108.800 -0.013 0.000 2.256 243 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.272 243 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.272 243 G C -0.369 174.499 174.900 -0.053 0.000 1.076 243 G CA 0.101 45.179 45.100 -0.037 0.000 0.882 243 G HN 1.097 nan 8.290 nan 0.000 0.497 244 Y N 1.559 121.770 120.300 -0.148 0.000 2.480 244 Y HA 0.396 4.943 4.550 -0.005 0.000 0.341 244 Y C -0.158 175.605 175.900 -0.227 0.000 1.031 244 Y CA -1.437 56.533 58.100 -0.217 0.000 1.295 244 Y CB 1.229 39.593 38.460 -0.160 0.000 1.162 244 Y HN 0.116 nan 8.280 nan 0.000 0.523 245 P HA -0.185 nan 4.420 nan 0.000 0.216 245 P C -0.025 177.027 177.300 -0.413 0.000 1.153 245 P CA 1.276 63.985 63.100 -0.650 0.000 0.848 245 P CB 0.094 31.273 31.700 -0.870 0.000 0.787 246 F N -0.064 119.617 119.950 -0.449 0.000 2.380 246 F HA 0.237 4.762 4.527 -0.004 0.000 0.325 246 F C 1.227 177.192 175.800 0.274 0.000 1.136 246 F CA -1.550 56.421 58.000 -0.048 0.000 1.171 246 F CB -0.003 39.044 39.000 0.078 0.000 1.230 246 F HN -0.244 nan 8.300 nan 0.000 0.554 247 Q N 1.167 121.331 119.800 0.605 0.000 2.300 247 Q HA 0.252 4.590 4.340 -0.005 0.000 0.280 247 Q C -0.341 175.956 176.000 0.495 0.000 1.033 247 Q CA 0.018 56.091 55.803 0.451 0.000 0.903 247 Q CB 0.664 29.601 28.738 0.332 0.000 1.195 247 Q HN 0.695 nan 8.270 nan 0.000 0.386 248 C N 0.171 119.640 119.300 0.281 0.000 3.335 248 C HA 0.905 5.362 4.460 -0.005 0.000 0.356 248 C C -1.471 173.517 174.990 -0.003 0.000 1.570 248 C CA -1.181 57.931 59.018 0.156 0.000 1.271 248 C CB 0.808 28.631 27.740 0.138 0.000 1.873 248 C HN 0.768 nan 8.230 nan 0.000 0.439 249 L N 1.598 122.791 121.223 -0.051 0.000 2.740 249 L HA 0.615 4.952 4.340 -0.005 0.000 0.250 249 L C 0.120 176.951 176.870 -0.065 0.000 0.997 249 L CA 0.563 55.317 54.840 -0.143 0.000 0.968 249 L CB 0.536 42.511 42.059 -0.139 0.000 1.248 249 L HN 1.390 nan 8.230 nan 0.000 0.476 250 G N 2.558 111.256 108.800 -0.170 0.000 2.398 250 G HA2 0.441 4.398 3.960 -0.005 0.000 0.246 250 G HA3 0.441 4.398 3.960 -0.005 0.000 0.246 250 G C -1.042 173.744 174.900 -0.190 0.000 1.289 250 G CA 0.097 45.147 45.100 -0.083 0.000 0.869 250 G HN 0.347 nan 8.290 nan 0.000 0.543 251 F N 0.232 120.174 119.950 -0.013 0.000 2.573 251 F HA 0.374 4.899 4.527 -0.003 0.000 0.316 251 F C 0.830 176.720 175.800 0.149 0.000 1.148 251 F CA -0.842 57.172 58.000 0.022 0.000 0.940 251 F CB 2.115 41.114 39.000 -0.001 0.000 1.214 251 F HN 0.653 nan 8.300 nan 0.000 0.448 252 T N 0.111 114.807 114.554 0.236 0.000 2.828 252 T HA 0.248 4.596 4.350 -0.005 0.000 0.290 252 T C -1.736 172.784 174.700 -0.299 0.000 1.019 252 T CA -1.632 60.491 62.100 0.039 0.000 1.031 252 T CB 1.370 70.243 68.868 0.007 0.000 1.001 252 T HN 0.368 nan 8.240 nan 0.000 0.531 253 P HA -0.140 nan 4.420 nan 0.000 0.216 253 P C 0.992 177.964 177.300 -0.548 0.000 1.150 253 P CA 1.297 63.561 63.100 -1.394 0.000 0.843 253 P CB 0.154 30.997 31.700 -1.428 0.000 0.787 254 E N -1.055 118.975 120.200 -0.284 0.000 2.077 254 E HA -0.190 4.157 4.350 -0.005 0.000 0.193 254 E C 2.264 178.888 176.600 0.040 0.000 0.989 254 E CA 1.088 57.421 56.400 -0.111 0.000 0.800 254 E CB -1.327 28.329 29.700 -0.074 0.000 0.746 254 E HN 0.523 nan 8.360 nan 0.000 0.452 255 H N -0.231 118.829 119.070 -0.016 0.000 2.387 255 H HA -0.114 4.440 4.556 -0.003 0.000 0.299 255 H C 2.181 177.683 175.328 0.291 0.000 1.090 255 H CA 1.325 57.451 56.048 0.130 0.000 1.332 255 H CB 0.308 30.143 29.762 0.121 0.000 1.386 255 H HN 0.162 nan 8.280 nan 0.000 0.516 256 Q N 0.652 120.633 119.800 0.301 0.000 2.119 256 Q HA -0.165 4.172 4.340 -0.005 0.000 0.201 256 Q C 2.529 178.642 176.000 0.189 0.000 0.972 256 Q CA 1.181 57.129 55.803 0.240 0.000 0.847 256 Q CB 0.015 28.845 28.738 0.154 0.000 0.903 256 Q HN 0.356 nan 8.270 nan 0.000 0.433 257 R N 0.242 120.792 120.500 0.083 0.000 2.080 257 R HA -0.181 4.157 4.340 -0.005 0.000 0.236 257 R C 1.353 177.711 176.300 0.096 0.000 1.137 257 R CA 2.074 58.200 56.100 0.043 0.000 0.943 257 R CB -0.269 30.017 30.300 -0.023 0.000 0.846 257 R HN 0.387 nan 8.270 nan 0.000 0.431 258 D N -0.203 120.286 120.400 0.148 0.000 2.178 258 D HA -0.168 4.470 4.640 -0.005 0.000 0.202 258 D C 1.688 178.124 176.300 0.226 0.000 0.974 258 D CA 0.884 54.977 54.000 0.154 0.000 0.841 258 D CB -0.286 40.599 40.800 0.142 0.000 0.953 258 D HN 0.217 nan 8.370 nan 0.000 0.478 259 F N 1.993 122.052 119.950 0.182 0.000 2.146 259 F HA -0.146 4.379 4.527 -0.004 0.000 0.298 259 F C 2.100 177.926 175.800 0.044 0.000 1.096 259 F CA 0.779 58.899 58.000 0.200 0.000 1.275 259 F CB -0.193 38.993 39.000 0.309 0.000 1.008 259 F HN -0.196 nan 8.300 nan 0.000 0.480 260 I N 0.671 121.163 120.570 -0.129 0.000 2.142 260 I HA -0.277 3.890 4.170 -0.005 0.000 0.240 260 I C 2.744 178.717 176.117 -0.239 0.000 1.078 260 I CA 1.570 62.699 61.300 -0.285 0.000 1.343 260 I CB -2.076 35.870 38.000 -0.089 0.000 1.046 260 I HN 0.214 nan 8.210 nan 0.000 0.405 261 A N 0.750 123.552 122.820 -0.029 0.000 1.858 261 A HA -0.189 4.128 4.320 -0.005 0.000 0.216 261 A C 2.486 180.067 177.584 -0.006 0.000 1.190 261 A CA 1.376 53.460 52.037 0.078 0.000 0.617 261 A CB -0.453 18.599 19.000 0.087 0.000 0.827 261 A HN 0.255 nan 8.150 nan 0.000 0.443 262 R N -0.392 120.089 120.500 -0.031 0.000 2.062 262 R HA -0.036 4.301 4.340 -0.005 0.000 0.229 262 R C 1.182 177.424 176.300 -0.096 0.000 1.128 262 R CA 1.730 57.813 56.100 -0.027 0.000 0.960 262 R CB -0.435 29.883 30.300 0.030 0.000 0.855 262 R HN 0.662 nan 8.270 nan 0.000 0.432 263 D N -0.523 119.753 120.400 -0.206 0.000 3.161 263 D HA -0.053 4.584 4.640 -0.005 0.000 0.287 263 D C 1.912 177.902 176.300 -0.517 0.000 1.343 263 D CA -0.140 53.702 54.000 -0.263 0.000 1.070 263 D CB -0.598 40.182 40.800 -0.034 0.000 1.188 263 D HN -0.080 nan 8.370 nan 0.000 0.409 264 L N 2.243 122.892 121.223 -0.957 0.000 1.971 264 L HA -0.093 4.244 4.340 -0.005 0.000 0.215 264 L C 2.262 178.689 176.870 -0.738 0.000 1.072 264 L CA 2.512 56.787 54.840 -0.942 0.000 0.758 264 L CB -1.175 40.139 42.059 -1.242 0.000 0.889 264 L HN 0.144 nan 8.230 nan 0.000 0.433 265 G N -0.862 107.423 108.800 -0.858 0.000 2.511 265 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.216 265 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.216 265 G C -0.565 173.647 174.900 -1.146 0.000 1.218 265 G CA 1.009 45.317 45.100 -1.321 0.000 0.788 265 G HN 0.386 nan 8.290 nan 0.000 0.560 266 P HA -0.082 nan 4.420 nan 0.000 0.215 266 P C 2.104 179.261 177.300 -0.238 0.000 1.157 266 P CA 2.164 65.046 63.100 -0.363 0.000 0.874 266 P CB -0.312 31.267 31.700 -0.200 0.000 0.790 267 T N -0.542 113.858 114.554 -0.257 0.000 2.746 267 T HA -0.105 4.242 4.350 -0.005 0.000 0.267 267 T C 1.785 176.403 174.700 -0.137 0.000 1.039 267 T CA 1.065 63.069 62.100 -0.159 0.000 1.142 267 T CB -0.890 67.889 68.868 -0.149 0.000 0.866 267 T HN 0.052 nan 8.240 nan 0.000 0.444 268 L N 0.648 121.744 121.223 -0.211 0.000 2.027 268 L HA -0.009 4.328 4.340 -0.005 0.000 0.206 268 L C 3.018 179.869 176.870 -0.033 0.000 1.074 268 L CA 1.144 55.910 54.840 -0.123 0.000 0.745 268 L CB -0.608 41.334 42.059 -0.195 0.000 0.898 268 L HN 0.242 nan 8.230 nan 0.000 0.433 269 A N -0.324 122.460 122.820 -0.060 0.000 2.070 269 A HA -0.221 4.096 4.320 -0.005 0.000 0.220 269 A C 1.828 179.434 177.584 0.037 0.000 1.159 269 A CA 1.905 53.974 52.037 0.054 0.000 0.656 269 A CB -0.612 18.466 19.000 0.132 0.000 0.800 269 A HN 0.478 nan 8.150 nan 0.000 0.453 270 N N -0.575 118.123 118.700 -0.004 0.000 2.270 270 N HA 0.043 4.781 4.740 -0.005 0.000 0.198 270 N C 0.421 175.932 175.510 0.002 0.000 1.117 270 N CA 0.660 53.705 53.050 -0.009 0.000 0.845 270 N CB 0.097 38.571 38.487 -0.021 0.000 0.980 270 N HN 0.466 nan 8.380 nan 0.000 0.486 271 S N -2.135 113.582 115.700 0.029 0.000 2.767 271 S HA 0.241 4.708 4.470 -0.005 0.000 0.300 271 S C 1.206 175.819 174.600 0.022 0.000 1.123 271 S CA -0.139 58.070 58.200 0.016 0.000 0.992 271 S CB 0.718 63.945 63.200 0.045 0.000 1.138 271 S HN 0.208 nan 8.310 nan 0.000 0.550 272 T N -1.827 112.646 114.554 -0.136 0.000 3.160 272 T HA 0.093 4.441 4.350 -0.005 0.000 0.257 272 T C 0.421 174.911 174.700 -0.349 0.000 1.147 272 T CA 0.508 62.487 62.100 -0.201 0.000 1.064 272 T CB -0.672 68.002 68.868 -0.324 0.000 0.949 272 T HN 0.738 nan 8.240 nan 0.000 0.526 273 H N 0.908 119.969 119.070 -0.016 0.000 2.472 273 H HA 0.202 4.756 4.556 -0.005 0.000 0.287 273 H C 1.327 176.587 175.328 -0.114 0.000 1.112 273 H CA 0.059 56.056 56.048 -0.085 0.000 1.021 273 H CB -0.291 29.449 29.762 -0.037 0.000 1.635 273 H HN 0.798 nan 8.280 nan 0.000 0.559 274 H N -0.783 118.309 119.070 0.036 0.000 2.489 274 H HA -0.022 4.531 4.556 -0.005 0.000 0.293 274 H C 1.065 176.401 175.328 0.012 0.000 1.066 274 H CA 0.953 57.010 56.048 0.015 0.000 1.305 274 H CB 0.058 29.821 29.762 0.001 0.000 1.386 274 H HN 0.036 nan 8.280 nan 0.000 0.551 275 N N 0.917 119.361 118.700 -0.427 0.000 2.449 275 N HA 0.027 4.764 4.740 -0.005 0.000 0.191 275 N C -0.414 175.025 175.510 -0.117 0.000 1.161 275 N CA 0.170 53.094 53.050 -0.210 0.000 0.863 275 N CB 0.531 38.863 38.487 -0.259 0.000 0.980 275 N HN 0.192 nan 8.380 nan 0.000 0.458 276 V N 2.714 122.570 119.914 -0.096 0.000 2.530 276 V HA 0.131 4.249 4.120 -0.005 0.000 0.282 276 V C 0.716 176.687 176.094 -0.205 0.000 1.048 276 V CA -0.602 61.626 62.300 -0.120 0.000 0.997 276 V CB 1.017 32.800 31.823 -0.066 0.000 0.987 276 V HN 0.056 nan 8.190 nan 0.000 0.477 277 R N 3.543 123.812 120.500 -0.384 0.000 2.490 277 R HA 0.391 4.729 4.340 -0.005 0.000 0.280 277 R C -0.580 175.505 176.300 -0.359 0.000 1.077 277 R CA -0.643 55.183 56.100 -0.457 0.000 1.065 277 R CB 0.664 30.453 30.300 -0.852 0.000 1.003 277 R HN 0.490 nan 8.270 nan 0.000 0.470 278 L N 3.916 125.014 121.223 -0.210 0.000 2.305 278 L HA 0.408 4.745 4.340 -0.005 0.000 0.284 278 L C -1.007 175.781 176.870 -0.136 0.000 1.013 278 L CA -0.213 54.519 54.840 -0.180 0.000 0.819 278 L CB 1.037 43.007 42.059 -0.149 0.000 1.227 278 L HN 0.435 nan 8.230 nan 0.000 0.417 279 L N 5.973 127.097 121.223 -0.164 0.000 2.317 279 L HA 0.571 4.908 4.340 -0.005 0.000 0.281 279 L C 0.327 177.136 176.870 -0.102 0.000 1.024 279 L CA -0.672 54.096 54.840 -0.119 0.000 0.810 279 L CB 1.674 43.650 42.059 -0.138 0.000 1.240 279 L HN 0.747 nan 8.230 nan 0.000 0.427 280 M N 1.817 121.370 119.600 -0.078 0.000 2.527 280 M HA 0.477 4.954 4.480 -0.005 0.000 0.283 280 M C 0.781 177.019 176.300 -0.103 0.000 1.188 280 M CA -0.365 54.895 55.300 -0.067 0.000 0.941 280 M CB 1.217 33.805 32.600 -0.019 0.000 1.498 280 M HN 0.477 nan 8.290 nan 0.000 0.510 281 L N 0.659 121.806 121.223 -0.126 0.000 3.572 281 L HA -0.378 3.960 4.340 -0.005 0.000 0.053 281 L C 0.435 177.032 176.870 -0.454 0.000 4.349 281 L CA 3.188 57.794 54.840 -0.390 0.000 0.629 281 L CB -1.929 39.944 42.059 -0.311 0.000 3.504 281 L HN 1.229 nan 8.230 nan 0.000 0.812 282 D N 0.264 120.476 120.400 -0.313 0.000 2.697 282 D HA -0.124 4.513 4.640 -0.005 0.000 0.235 282 D C -0.224 175.662 176.300 -0.691 0.000 1.167 282 D CA 1.374 55.198 54.000 -0.293 0.000 0.656 282 D CB -0.850 39.824 40.800 -0.209 0.000 1.025 282 D HN 0.738 nan 8.370 nan 0.000 0.419 283 D N -0.928 119.041 120.400 -0.719 0.000 2.812 283 D HA 0.178 4.815 4.640 -0.005 0.000 0.318 283 D C -0.415 175.582 176.300 -0.505 0.000 1.234 283 D CA -0.430 53.054 54.000 -0.859 0.000 0.989 283 D CB 0.747 41.082 40.800 -0.775 0.000 1.442 283 D HN -0.044 nan 8.370 nan 0.000 0.537 284 Q N 0.990 120.578 119.800 -0.353 0.000 2.330 284 Q HA 0.066 4.403 4.340 -0.005 0.000 0.279 284 Q C 1.051 177.159 176.000 0.179 0.000 1.024 284 Q CA 0.209 55.977 55.803 -0.058 0.000 0.900 284 Q CB 0.512 29.144 28.738 -0.177 0.000 1.221 284 Q HN 0.482 nan 8.270 nan 0.000 0.396 285 R N 1.986 122.827 120.500 0.568 0.000 2.328 285 R HA -0.130 4.207 4.340 -0.005 0.000 0.207 285 R C 1.488 177.886 176.300 0.162 0.000 1.056 285 R CA 1.060 57.286 56.100 0.209 0.000 1.016 285 R CB -0.623 29.690 30.300 0.021 0.000 0.872 285 R HN 0.527 nan 8.270 nan 0.000 0.471 286 L N -1.208 120.246 121.223 0.386 0.000 2.275 286 L HA 0.052 4.389 4.340 -0.005 0.000 0.215 286 L C 1.691 178.667 176.870 0.177 0.000 1.119 286 L CA 1.297 56.303 54.840 0.277 0.000 0.790 286 L CB -0.305 42.006 42.059 0.419 0.000 0.919 286 L HN 0.067 nan 8.230 nan 0.000 0.443 287 L N -0.163 121.137 121.223 0.129 0.000 2.610 287 L HA 0.158 4.495 4.340 -0.005 0.000 0.232 287 L C 0.654 177.665 176.870 0.235 0.000 1.149 287 L CA 0.079 55.008 54.840 0.148 0.000 0.872 287 L CB -0.230 41.733 42.059 -0.160 0.000 0.992 287 L HN 0.258 nan 8.230 nan 0.000 0.447 288 L N 0.371 121.689 121.223 0.157 0.000 2.352 288 L HA 0.304 4.642 4.340 -0.005 0.000 0.269 288 L C -1.323 175.645 176.870 0.163 0.000 1.034 288 L CA -1.536 53.404 54.840 0.166 0.000 0.806 288 L CB 1.257 43.378 42.059 0.103 0.000 1.244 288 L HN -0.215 nan 8.230 nan 0.000 0.447 289 P HA -0.063 nan 4.420 nan 0.000 0.249 289 P C 0.909 178.353 177.300 0.241 0.000 1.229 289 P CA 0.616 63.841 63.100 0.208 0.000 0.788 289 P CB 0.186 32.010 31.700 0.207 0.000 1.072 290 H N -0.064 119.109 119.070 0.171 0.000 2.252 290 H HA -0.183 4.370 4.556 -0.005 0.000 0.292 290 H C 1.554 176.979 175.328 0.161 0.000 1.082 290 H CA 2.343 58.483 56.048 0.153 0.000 1.229 290 H CB -1.017 28.831 29.762 0.143 0.000 1.353 290 H HN 0.001 nan 8.280 nan 0.000 0.488 291 W N 0.563 121.841 121.300 -0.037 0.000 2.308 291 W HA -0.234 4.424 4.660 -0.004 0.000 0.301 291 W C 2.876 179.285 176.519 -0.182 0.000 1.220 291 W CA 2.378 59.650 57.345 -0.122 0.000 1.240 291 W CB -0.756 28.678 29.460 -0.043 0.000 1.142 291 W HN 0.418 nan 8.180 nan 0.000 0.521 292 A N -0.051 122.808 122.820 0.066 0.000 1.898 292 A HA -0.205 4.112 4.320 -0.005 0.000 0.216 292 A C 1.960 179.365 177.584 -0.298 0.000 1.181 292 A CA 1.869 53.792 52.037 -0.190 0.000 0.620 292 A CB -0.615 18.280 19.000 -0.174 0.000 0.819 292 A HN 0.314 nan 8.150 nan 0.000 0.442 293 K N -0.321 120.067 120.400 -0.021 0.000 2.057 293 K HA -0.071 4.247 4.320 -0.005 0.000 0.207 293 K C 1.872 178.434 176.600 -0.064 0.000 1.049 293 K CA 1.427 57.783 56.287 0.116 0.000 0.931 293 K CB -0.446 32.130 32.500 0.127 0.000 0.714 293 K HN 0.303 nan 8.250 nan 0.000 0.440 294 V N 1.198 120.964 119.914 -0.247 0.000 2.295 294 V HA -0.217 3.901 4.120 -0.005 0.000 0.246 294 V C 2.295 178.286 176.094 -0.173 0.000 1.049 294 V CA 1.542 63.687 62.300 -0.258 0.000 1.024 294 V CB -0.317 31.246 31.823 -0.433 0.000 0.648 294 V HN 0.081 nan 8.190 nan 0.000 0.447 295 V N -0.412 119.394 119.914 -0.180 0.000 2.273 295 V HA -0.120 3.998 4.120 -0.005 0.000 0.242 295 V C 2.188 178.208 176.094 -0.123 0.000 1.035 295 V CA 1.567 63.790 62.300 -0.129 0.000 1.013 295 V CB -0.490 31.276 31.823 -0.095 0.000 0.652 295 V HN 0.408 nan 8.190 nan 0.000 0.452 296 L N 1.037 122.125 121.223 -0.226 0.000 2.362 296 L HA -0.105 4.233 4.340 -0.005 0.000 0.219 296 L C 2.378 179.259 176.870 0.018 0.000 1.134 296 L CA 1.665 56.376 54.840 -0.215 0.000 0.807 296 L CB -1.005 40.638 42.059 -0.693 0.000 0.927 296 L HN 0.572 nan 8.230 nan 0.000 0.447 297 T N -4.665 109.927 114.554 0.064 0.000 3.148 297 T HA -0.042 4.305 4.350 -0.005 0.000 0.253 297 T C 0.584 175.306 174.700 0.036 0.000 1.134 297 T CA -0.120 62.044 62.100 0.105 0.000 1.051 297 T CB -0.215 68.715 68.868 0.103 0.000 0.959 297 T HN 0.103 nan 8.240 nan 0.000 0.525 298 D N 1.757 122.160 120.400 0.006 0.000 2.460 298 D HA 0.287 4.924 4.640 -0.005 0.000 0.232 298 D C -2.028 174.265 176.300 -0.012 0.000 1.079 298 D CA -2.379 51.618 54.000 -0.005 0.000 0.864 298 D CB 2.145 42.938 40.800 -0.010 0.000 1.048 298 D HN -0.070 nan 8.370 nan 0.000 0.523 299 P HA -0.173 nan 4.420 nan 0.000 0.216 299 P C 0.792 178.051 177.300 -0.070 0.000 1.154 299 P CA 1.191 64.267 63.100 -0.041 0.000 0.865 299 P CB 0.489 32.168 31.700 -0.036 0.000 0.789 300 E N -1.088 119.089 120.200 -0.039 0.000 2.204 300 E HA -0.110 4.237 4.350 -0.005 0.000 0.195 300 E C 1.965 178.580 176.600 0.025 0.000 0.990 300 E CA 1.480 57.867 56.400 -0.022 0.000 0.821 300 E CB -0.796 28.917 29.700 0.022 0.000 0.750 300 E HN 0.233 nan 8.360 nan 0.000 0.477 301 A N 0.338 123.173 122.820 0.026 0.000 1.909 301 A HA 0.328 4.645 4.320 -0.005 0.000 0.209 301 A C 2.289 179.888 177.584 0.025 0.000 1.247 301 A CA 0.836 52.919 52.037 0.077 0.000 0.660 301 A CB -0.713 18.307 19.000 0.034 0.000 0.910 301 A HN 0.240 nan 8.150 nan 0.000 0.465 302 A N 1.556 124.355 122.820 -0.034 0.000 1.958 302 A HA -0.251 4.066 4.320 -0.005 0.000 0.221 302 A C 2.018 179.549 177.584 -0.087 0.000 1.178 302 A CA 2.202 54.205 52.037 -0.055 0.000 0.642 302 A CB -0.738 18.238 19.000 -0.041 0.000 0.816 302 A HN 0.702 nan 8.150 nan 0.000 0.453 303 K N -1.918 118.371 120.400 -0.184 0.000 2.442 303 K HA -0.111 4.206 4.320 -0.005 0.000 0.198 303 K C 1.098 177.488 176.600 -0.351 0.000 1.044 303 K CA 1.611 57.719 56.287 -0.299 0.000 0.948 303 K CB -0.399 31.836 32.500 -0.441 0.000 0.762 303 K HN 0.639 nan 8.250 nan 0.000 0.472 304 Y N 0.688 120.956 120.300 -0.053 0.000 2.462 304 Y HA 0.180 4.727 4.550 -0.005 0.000 0.253 304 Y C 0.381 176.239 175.900 -0.070 0.000 1.095 304 Y CA -0.856 57.202 58.100 -0.071 0.000 1.283 304 Y CB 1.190 39.585 38.460 -0.108 0.000 1.138 304 Y HN -0.208 nan 8.280 nan 0.000 0.522 305 V N 1.153 121.105 119.914 0.063 0.000 2.385 305 V HA -0.007 4.110 4.120 -0.005 0.000 0.269 305 V C 0.701 176.810 176.094 0.025 0.000 1.043 305 V CA -0.077 62.232 62.300 0.015 0.000 0.906 305 V CB 0.847 32.649 31.823 -0.034 0.000 0.995 305 V HN 0.339 nan 8.190 nan 0.000 0.467 306 H N 3.888 122.919 119.070 -0.066 0.000 2.448 306 H HA 0.393 4.946 4.556 -0.005 0.000 0.292 306 H C 0.763 176.073 175.328 -0.031 0.000 1.035 306 H CA 1.007 57.023 56.048 -0.053 0.000 1.349 306 H CB 0.571 30.276 29.762 -0.095 0.000 1.425 306 H HN 0.764 nan 8.280 nan 0.000 0.539 307 G N -0.745 107.988 108.800 -0.111 0.000 2.576 307 G HA2 0.402 4.359 3.960 -0.005 0.000 0.290 307 G HA3 0.402 4.359 3.960 -0.005 0.000 0.290 307 G C -1.632 173.238 174.900 -0.049 0.000 1.442 307 G CA -0.731 44.298 45.100 -0.118 0.000 0.792 307 G HN 0.137 nan 8.290 nan 0.000 0.491 308 I N 1.177 121.739 120.570 -0.013 0.000 2.339 308 I HA 0.575 4.743 4.170 -0.005 0.000 0.290 308 I C 0.599 176.741 176.117 0.042 0.000 0.994 308 I CA -0.660 60.634 61.300 -0.010 0.000 1.191 308 I CB 1.880 39.870 38.000 -0.017 0.000 1.343 308 I HN 0.627 nan 8.210 nan 0.000 0.458 309 A N 6.819 129.648 122.820 0.016 0.000 2.305 309 A HA 0.800 5.117 4.320 -0.005 0.000 0.322 309 A C -0.357 177.218 177.584 -0.014 0.000 1.187 309 A CA -0.493 51.585 52.037 0.068 0.000 0.825 309 A CB 1.050 20.104 19.000 0.090 0.000 1.164 309 A HN 0.605 nan 8.150 nan 0.000 0.498 310 V N 0.333 120.240 119.914 -0.010 0.000 2.960 310 V HA 0.618 4.736 4.120 -0.005 0.000 0.315 310 V C 0.197 176.310 176.094 0.030 0.000 1.087 310 V CA -0.505 61.781 62.300 -0.023 0.000 0.982 310 V CB 1.216 33.025 31.823 -0.023 0.000 1.039 310 V HN 1.018 nan 8.190 nan 0.000 0.437 311 H N 0.353 119.305 119.070 -0.196 0.000 2.429 311 H HA 0.239 4.792 4.556 -0.004 0.000 0.303 311 H C -0.603 174.626 175.328 -0.164 0.000 1.201 311 H CA 0.127 56.000 56.048 -0.290 0.000 1.776 311 H CB 0.245 29.796 29.762 -0.351 0.000 1.505 311 H HN 0.654 nan 8.280 nan 0.000 0.631 312 W N 1.132 122.424 121.300 -0.013 0.000 3.079 312 W HA -0.266 4.391 4.660 -0.005 0.000 0.444 312 W C -0.750 175.782 176.519 0.022 0.000 1.844 312 W CA 0.017 57.404 57.345 0.070 0.000 0.459 312 W CB -0.689 28.790 29.460 0.032 0.000 2.859 312 W HN 0.248 nan 8.180 nan 0.000 0.417 313 Y N 2.240 122.507 120.300 -0.054 0.000 2.414 313 Y HA 0.299 4.847 4.550 -0.005 0.000 0.421 313 Y C 1.693 177.725 175.900 0.220 0.000 1.365 313 Y CA 0.308 58.427 58.100 0.032 0.000 1.949 313 Y CB -0.237 38.205 38.460 -0.030 0.000 1.747 313 Y HN 0.297 nan 8.280 nan 0.000 0.649 314 L N -1.511 119.937 121.223 0.374 0.000 2.694 314 L HA 0.108 4.445 4.340 -0.005 0.000 0.228 314 L C 1.377 178.426 176.870 0.298 0.000 1.048 314 L CA 0.186 55.206 54.840 0.300 0.000 0.887 314 L CB -0.074 42.092 42.059 0.178 0.000 1.265 314 L HN 0.479 nan 8.230 nan 0.000 0.492 315 D N 0.733 121.303 120.400 0.283 0.000 2.221 315 D HA -0.110 4.527 4.640 -0.005 0.000 0.204 315 D C 0.762 177.244 176.300 0.303 0.000 0.982 315 D CA 1.399 55.535 54.000 0.226 0.000 0.857 315 D CB 0.176 41.079 40.800 0.170 0.000 0.934 315 D HN 0.045 nan 8.370 nan 0.000 0.475 316 F N -0.061 120.013 119.950 0.206 0.000 2.294 316 F HA 0.415 4.939 4.527 -0.004 0.000 0.319 316 F C -0.071 175.980 175.800 0.417 0.000 1.107 316 F CA -0.932 57.228 58.000 0.267 0.000 1.094 316 F CB 0.657 39.747 39.000 0.150 0.000 1.508 316 F HN -0.268 nan 8.300 nan 0.000 0.506 317 L N 1.218 122.586 121.223 0.242 0.000 2.408 317 L HA 0.794 5.132 4.340 -0.005 0.000 0.268 317 L C -1.448 175.440 176.870 0.031 0.000 0.986 317 L CA -0.383 54.526 54.840 0.114 0.000 0.820 317 L CB 1.373 43.372 42.059 -0.101 0.000 1.303 317 L HN 0.639 nan 8.230 nan 0.000 0.411 318 A N 4.685 127.273 122.820 -0.386 0.000 2.572 318 A HA 0.931 5.248 4.320 -0.005 0.000 0.295 318 A C -2.905 174.414 177.584 -0.443 0.000 1.072 318 A CA -0.963 50.648 52.037 -0.711 0.000 0.691 318 A CB 1.661 19.458 19.000 -2.005 0.000 1.291 318 A HN 0.524 nan 8.150 nan 0.000 0.404 319 P HA 0.463 nan 4.420 nan 0.000 0.295 319 P C 0.454 177.555 177.300 -0.332 0.000 1.354 319 P CA -0.003 62.944 63.100 -0.256 0.000 0.814 319 P CB 1.612 33.221 31.700 -0.152 0.000 0.935 320 A N 4.509 127.075 122.820 -0.424 0.000 1.930 320 A HA -0.157 4.161 4.320 -0.005 0.000 0.217 320 A C 2.190 179.357 177.584 -0.695 0.000 1.175 320 A CA 1.399 53.067 52.037 -0.615 0.000 0.627 320 A CB -0.645 17.845 19.000 -0.850 0.000 0.815 320 A HN 0.516 nan 8.150 nan 0.000 0.443 321 K N -0.266 119.786 120.400 -0.579 0.000 2.032 321 K HA -0.106 4.211 4.320 -0.005 0.000 0.209 321 K C 2.029 178.607 176.600 -0.037 0.000 1.048 321 K CA 1.333 57.514 56.287 -0.177 0.000 0.927 321 K CB -0.296 32.221 32.500 0.029 0.000 0.712 321 K HN 0.381 nan 8.250 nan 0.000 0.441 322 A N 0.046 122.825 122.820 -0.069 0.000 2.119 322 A HA -0.085 4.232 4.320 -0.005 0.000 0.217 322 A C 1.896 179.475 177.584 -0.008 0.000 1.153 322 A CA 1.812 53.839 52.037 -0.015 0.000 0.692 322 A CB -0.482 18.505 19.000 -0.021 0.000 0.799 322 A HN 0.628 nan 8.150 nan 0.000 0.458 323 T N -2.676 111.839 114.554 -0.066 0.000 3.348 323 T HA 0.188 4.536 4.350 -0.005 0.000 0.233 323 T C 1.800 176.509 174.700 0.016 0.000 0.960 323 T CA 0.653 62.732 62.100 -0.036 0.000 1.343 323 T CB -0.679 68.119 68.868 -0.117 0.000 1.068 323 T HN 0.126 nan 8.240 nan 0.000 0.410 324 L N 1.428 122.634 121.223 -0.028 0.000 2.056 324 L HA 0.189 4.527 4.340 -0.005 0.000 0.207 324 L C 3.145 180.161 176.870 0.242 0.000 1.078 324 L CA 1.423 56.317 54.840 0.089 0.000 0.749 324 L CB -1.140 40.954 42.059 0.058 0.000 0.901 324 L HN 0.566 nan 8.230 nan 0.000 0.433 325 G N 0.160 109.116 108.800 0.259 0.000 2.480 325 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.216 325 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.216 325 G C 1.442 176.517 174.900 0.292 0.000 1.200 325 G CA 1.062 46.432 45.100 0.450 0.000 0.782 325 G HN 0.386 nan 8.290 nan 0.000 0.554 326 E N 0.162 120.474 120.200 0.188 0.000 2.085 326 E HA -0.113 4.234 4.350 -0.005 0.000 0.194 326 E C 2.529 179.224 176.600 0.158 0.000 0.994 326 E CA 1.914 58.401 56.400 0.145 0.000 0.801 326 E CB -0.597 29.170 29.700 0.110 0.000 0.743 326 E HN 0.326 nan 8.360 nan 0.000 0.453 327 T N 0.079 114.749 114.554 0.193 0.000 2.788 327 T HA -0.194 4.153 4.350 -0.005 0.000 0.268 327 T C 1.583 176.429 174.700 0.244 0.000 1.044 327 T CA 1.377 63.625 62.100 0.248 0.000 1.139 327 T CB -0.482 68.511 68.868 0.208 0.000 0.867 327 T HN 0.384 nan 8.240 nan 0.000 0.454 328 H N 1.156 120.290 119.070 0.106 0.000 2.389 328 H HA 0.064 4.617 4.556 -0.005 0.000 0.299 328 H C 2.591 177.889 175.328 -0.050 0.000 1.081 328 H CA 1.308 57.345 56.048 -0.017 0.000 1.345 328 H CB -0.024 29.589 29.762 -0.248 0.000 1.393 328 H HN 0.241 nan 8.280 nan 0.000 0.520 329 R N 0.277 120.773 120.500 -0.007 0.000 2.070 329 R HA -0.082 4.256 4.340 -0.005 0.000 0.233 329 R C 2.764 178.960 176.300 -0.173 0.000 1.137 329 R CA 1.323 57.383 56.100 -0.068 0.000 0.945 329 R CB -0.110 30.209 30.300 0.031 0.000 0.845 329 R HN 0.294 nan 8.270 nan 0.000 0.430 330 L N -0.537 120.584 121.223 -0.169 0.000 2.141 330 L HA -0.077 4.260 4.340 -0.005 0.000 0.209 330 L C 0.249 176.599 176.870 -0.867 0.000 1.094 330 L CA 0.952 55.510 54.840 -0.468 0.000 0.763 330 L CB 0.064 41.883 42.059 -0.401 0.000 0.908 330 L HN 0.106 nan 8.230 nan 0.000 0.437 331 F N -0.898 118.985 119.950 -0.111 0.000 2.769 331 F HA 0.291 4.815 4.527 -0.005 0.000 0.358 331 F C -1.660 174.000 175.800 -0.234 0.000 1.285 331 F CA -1.677 56.246 58.000 -0.127 0.000 1.199 331 F CB 0.481 39.438 39.000 -0.071 0.000 1.558 331 F HN -0.202 nan 8.300 nan 0.000 0.583 332 P HA -0.106 nan 4.420 nan 0.000 0.225 332 P C 0.260 177.439 177.300 -0.202 0.000 1.148 332 P CA 1.229 64.031 63.100 -0.496 0.000 0.779 332 P CB 0.439 31.892 31.700 -0.413 0.000 0.780 333 N N -0.791 117.871 118.700 -0.064 0.000 2.230 333 N HA 0.049 4.786 4.740 -0.005 0.000 0.202 333 N C -0.073 175.431 175.510 -0.009 0.000 1.119 333 N CA 0.373 53.415 53.050 -0.013 0.000 0.851 333 N CB 0.425 38.911 38.487 -0.003 0.000 0.990 333 N HN 0.052 nan 8.380 nan 0.000 0.497 334 T N 2.804 117.362 114.554 0.007 0.000 2.801 334 T HA 0.296 4.643 4.350 -0.005 0.000 0.306 334 T C 0.576 175.275 174.700 -0.002 0.000 1.020 334 T CA -0.714 61.366 62.100 -0.033 0.000 0.948 334 T CB 0.667 69.514 68.868 -0.034 0.000 0.962 334 T HN 0.116 nan 8.240 nan 0.000 0.465 335 M N 3.320 122.889 119.600 -0.051 0.000 2.252 335 M HA 0.347 4.824 4.480 -0.005 0.000 0.321 335 M C -0.894 175.463 176.300 0.094 0.000 1.070 335 M CA 0.395 55.723 55.300 0.046 0.000 1.143 335 M CB -0.202 32.411 32.600 0.022 0.000 1.498 335 M HN 0.347 nan 8.290 nan 0.000 0.445 336 L N 3.408 124.732 121.223 0.168 0.000 2.296 336 L HA 0.658 4.995 4.340 -0.005 0.000 0.286 336 L C -1.197 175.808 176.870 0.225 0.000 1.023 336 L CA -0.295 54.646 54.840 0.168 0.000 0.812 336 L CB 1.147 43.307 42.059 0.167 0.000 1.223 336 L HN 0.814 nan 8.230 nan 0.000 0.421 337 F N 2.677 122.640 119.950 0.021 0.000 2.556 337 F HA 0.681 5.205 4.527 -0.005 0.000 0.314 337 F C -0.170 175.569 175.800 -0.101 0.000 1.106 337 F CA -0.738 57.261 58.000 -0.001 0.000 0.911 337 F CB 1.673 40.724 39.000 0.086 0.000 1.190 337 F HN 0.416 nan 8.300 nan 0.000 0.448 338 A N 3.683 125.992 122.820 -0.851 0.000 2.527 338 A HA 0.401 4.718 4.320 -0.005 0.000 0.313 338 A C 0.711 177.757 177.584 -0.897 0.000 1.410 338 A CA 0.253 51.766 52.037 -0.875 0.000 1.060 338 A CB -0.418 17.753 19.000 -1.383 0.000 1.137 338 A HN 0.939 nan 8.150 nan 0.000 0.542 339 S N 1.384 116.869 115.700 -0.359 0.000 2.461 339 S HA 0.056 4.523 4.470 -0.005 0.000 0.228 339 S C 0.500 174.830 174.600 -0.449 0.000 1.005 339 S CA 0.780 58.888 58.200 -0.154 0.000 0.942 339 S CB 0.041 63.282 63.200 0.070 0.000 0.776 339 S HN 0.783 nan 8.310 nan 0.000 0.514 340 E N -0.163 119.586 120.200 -0.751 0.000 2.307 340 E HA 0.578 4.925 4.350 -0.005 0.000 0.280 340 E C -2.004 174.102 176.600 -0.824 0.000 0.900 340 E CA -0.500 55.349 56.400 -0.918 0.000 0.790 340 E CB 1.801 30.561 29.700 -1.568 0.000 1.261 340 E HN 0.276 nan 8.360 nan 0.000 0.405 341 A N 3.918 126.340 122.820 -0.664 0.000 2.651 341 A HA 0.551 4.868 4.320 -0.005 0.000 0.290 341 A C -0.376 176.986 177.584 -0.370 0.000 1.185 341 A CA -0.637 51.025 52.037 -0.625 0.000 0.746 341 A CB -0.267 18.130 19.000 -1.005 0.000 1.213 341 A HN 0.724 nan 8.150 nan 0.000 0.429 342 C N 0.377 119.482 119.300 -0.325 0.000 2.857 342 C HA 0.995 5.452 4.460 -0.005 0.000 0.397 342 C C -0.090 174.905 174.990 0.008 0.000 1.558 342 C CA -0.666 58.319 59.018 -0.055 0.000 1.694 342 C CB 1.195 28.933 27.740 -0.005 0.000 2.120 342 C HN 1.599 nan 8.230 nan 0.000 0.475 343 V N -1.012 118.995 119.914 0.155 0.000 3.279 343 V HA 0.690 4.807 4.120 -0.005 0.000 0.281 343 V C -0.011 176.171 176.094 0.148 0.000 1.601 343 V CA 0.937 63.356 62.300 0.198 0.000 1.044 343 V CB 1.642 33.597 31.823 0.220 0.000 1.205 343 V HN 2.665 nan 8.190 nan 0.000 0.464 344 G N 2.623 111.493 108.800 0.117 0.000 2.327 344 G HA2 -0.031 3.926 3.960 -0.005 0.000 0.159 344 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.159 344 G C 0.310 175.242 174.900 0.054 0.000 1.056 344 G CA 0.662 45.781 45.100 0.032 0.000 0.751 344 G HN 1.975 nan 8.290 nan 0.000 0.488 345 S N -1.128 114.629 115.700 0.094 0.000 2.520 345 S HA 0.296 4.763 4.470 -0.005 0.000 0.219 345 S C 0.875 175.488 174.600 0.021 0.000 1.028 345 S CA 0.197 58.487 58.200 0.150 0.000 0.921 345 S CB 0.311 63.687 63.200 0.294 0.000 0.844 345 S HN 0.495 nan 8.310 nan 0.000 0.495 346 K N 2.327 122.638 120.400 -0.148 0.000 2.472 346 K HA -0.101 4.217 4.320 -0.005 0.000 0.269 346 K C 0.789 177.163 176.600 -0.376 0.000 1.056 346 K CA 0.416 56.465 56.287 -0.398 0.000 1.158 346 K CB -0.119 31.739 32.500 -1.069 0.000 0.821 346 K HN 0.557 nan 8.250 nan 0.000 0.486 347 F N 2.809 122.717 119.950 -0.071 0.000 2.225 347 F HA -0.214 4.310 4.527 -0.004 0.000 0.302 347 F C 1.333 177.218 175.800 0.141 0.000 1.068 347 F CA 0.660 58.703 58.000 0.071 0.000 1.327 347 F CB -0.419 38.676 39.000 0.157 0.000 1.043 347 F HN 0.609 nan 8.300 nan 0.000 0.506 348 W N 0.950 121.847 121.300 -0.671 0.000 2.942 348 W HA 0.371 5.028 4.660 -0.005 0.000 0.263 348 W C 0.138 176.567 176.519 -0.150 0.000 1.296 348 W CA -0.419 56.673 57.345 -0.420 0.000 1.504 348 W CB -1.230 27.866 29.460 -0.607 0.000 1.096 348 W HN 0.108 nan 8.180 nan 0.000 0.639 349 E N 1.987 121.939 120.200 -0.412 0.000 2.313 349 E HA 0.115 4.462 4.350 -0.005 0.000 0.272 349 E C -0.408 176.134 176.600 -0.097 0.000 1.038 349 E CA -0.466 55.770 56.400 -0.274 0.000 0.863 349 E CB 0.962 30.352 29.700 -0.517 0.000 1.060 349 E HN -0.182 nan 8.360 nan 0.000 0.402 350 Q N 0.932 120.719 119.800 -0.022 0.000 2.364 350 Q HA 0.030 4.368 4.340 -0.005 0.000 0.267 350 Q C 0.786 176.768 176.000 -0.030 0.000 0.999 350 Q CA 0.277 56.087 55.803 0.012 0.000 0.886 350 Q CB 1.055 29.828 28.738 0.059 0.000 1.243 350 Q HN 0.453 nan 8.270 nan 0.000 0.415 351 S N 0.869 116.571 115.700 0.004 0.000 2.359 351 S HA -0.047 4.420 4.470 -0.005 0.000 0.224 351 S C 0.450 175.027 174.600 -0.038 0.000 1.035 351 S CA 0.701 58.904 58.200 0.005 0.000 1.018 351 S CB 0.313 63.537 63.200 0.040 0.000 0.876 351 S HN 0.434 nan 8.310 nan 0.000 0.448 352 V N 2.229 122.109 119.914 -0.056 0.000 2.378 352 V HA 0.466 4.583 4.120 -0.005 0.000 0.288 352 V C -0.240 175.742 176.094 -0.186 0.000 1.016 352 V CA -0.564 61.677 62.300 -0.098 0.000 0.840 352 V CB 1.477 33.256 31.823 -0.073 0.000 0.994 352 V HN 0.165 nan 8.190 nan 0.000 0.431 353 R N 4.943 125.269 120.500 -0.290 0.000 2.332 353 R HA 0.455 4.792 4.340 -0.005 0.000 0.306 353 R C -0.746 175.264 176.300 -0.484 0.000 1.117 353 R CA -0.569 55.162 56.100 -0.615 0.000 1.108 353 R CB 0.910 30.744 30.300 -0.778 0.000 1.126 353 R HN 0.628 nan 8.270 nan 0.000 0.548 354 L N 2.373 123.387 121.223 -0.348 0.000 2.654 354 L HA -0.004 4.333 4.340 -0.005 0.000 0.271 354 L C 1.335 178.224 176.870 0.033 0.000 1.169 354 L CA 0.815 55.521 54.840 -0.223 0.000 0.947 354 L CB 0.336 42.031 42.059 -0.606 0.000 1.232 354 L HN 0.977 nan 8.230 nan 0.000 0.486 355 G N 1.997 110.839 108.800 0.071 0.000 2.176 355 G HA2 -0.278 3.680 3.960 -0.005 0.000 0.232 355 G HA3 -0.278 3.680 3.960 -0.005 0.000 0.232 355 G C 0.393 175.418 174.900 0.208 0.000 0.986 355 G CA 0.146 45.367 45.100 0.202 0.000 0.643 355 G HN 0.664 nan 8.290 nan 0.000 0.522 356 S N 0.169 115.904 115.700 0.058 0.000 2.506 356 S HA 0.220 4.687 4.470 -0.005 0.000 0.291 356 S C 1.197 175.879 174.600 0.136 0.000 1.230 356 S CA 0.572 58.809 58.200 0.061 0.000 1.107 356 S CB -0.087 63.045 63.200 -0.114 0.000 0.942 356 S HN 0.510 nan 8.310 nan 0.000 0.502 357 W N 4.933 126.253 121.300 0.034 0.000 2.476 357 W HA -0.060 4.598 4.660 -0.004 0.000 0.281 357 W C 1.029 177.537 176.519 -0.018 0.000 1.230 357 W CA 0.884 58.252 57.345 0.037 0.000 1.287 357 W CB -0.237 29.241 29.460 0.031 0.000 1.108 357 W HN 0.744 nan 8.180 nan 0.000 0.567 358 D N 0.347 120.784 120.400 0.062 0.000 2.092 358 D HA -0.190 4.448 4.640 -0.005 0.000 0.193 358 D C 2.232 178.476 176.300 -0.093 0.000 0.994 358 D CA 1.692 55.688 54.000 -0.007 0.000 0.828 358 D CB -0.208 40.623 40.800 0.052 0.000 0.963 358 D HN 0.169 nan 8.370 nan 0.000 0.450 359 R N -0.155 120.301 120.500 -0.073 0.000 2.120 359 R HA -0.059 4.279 4.340 -0.005 0.000 0.234 359 R C 2.348 178.587 176.300 -0.101 0.000 1.123 359 R CA 1.133 57.214 56.100 -0.032 0.000 0.975 359 R CB -0.425 29.865 30.300 -0.017 0.000 0.866 359 R HN 0.166 nan 8.270 nan 0.000 0.446 360 G N 0.944 109.520 108.800 -0.373 0.000 2.404 360 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.215 360 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.215 360 G C 1.442 175.732 174.900 -1.017 0.000 1.174 360 G CA 0.486 45.126 45.100 -0.767 0.000 0.780 360 G HN 0.140 nan 8.290 nan 0.000 0.537 361 M N 0.182 119.230 119.600 -0.920 0.000 2.202 361 M HA -0.131 4.347 4.480 -0.005 0.000 0.262 361 M C 2.718 178.978 176.300 -0.067 0.000 1.063 361 M CA 1.297 56.352 55.300 -0.409 0.000 1.097 361 M CB -0.362 32.142 32.600 -0.160 0.000 1.382 361 M HN 0.309 nan 8.290 nan 0.000 0.413 362 Q N -0.904 118.885 119.800 -0.019 0.000 2.167 362 Q HA -0.174 4.164 4.340 -0.005 0.000 0.202 362 Q C 1.721 177.824 176.000 0.172 0.000 0.970 362 Q CA 1.400 57.274 55.803 0.117 0.000 0.855 362 Q CB -0.110 28.708 28.738 0.134 0.000 0.911 362 Q HN 0.509 nan 8.270 nan 0.000 0.438 363 Y N 0.603 120.900 120.300 -0.005 0.000 2.153 363 Y HA -0.212 4.336 4.550 -0.004 0.000 0.289 363 Y C 2.896 178.733 175.900 -0.105 0.000 1.127 363 Y CA 1.534 59.643 58.100 0.015 0.000 1.131 363 Y CB -0.414 38.070 38.460 0.041 0.000 0.995 363 Y HN 0.150 nan 8.280 nan 0.000 0.505 364 S N -0.939 114.888 115.700 0.212 0.000 2.368 364 S HA -0.286 4.181 4.470 -0.005 0.000 0.225 364 S C 2.033 176.707 174.600 0.124 0.000 1.030 364 S CA 1.615 59.989 58.200 0.290 0.000 0.999 364 S CB -0.975 62.602 63.200 0.628 0.000 0.844 364 S HN 0.611 nan 8.310 nan 0.000 0.459 365 H N 1.218 120.331 119.070 0.072 0.000 2.353 365 H HA -0.014 4.540 4.556 -0.005 0.000 0.300 365 H C 2.364 177.683 175.328 -0.015 0.000 1.090 365 H CA 1.717 57.797 56.048 0.053 0.000 1.327 365 H CB -0.469 29.335 29.762 0.070 0.000 1.383 365 H HN 0.540 nan 8.280 nan 0.000 0.508 366 S N -0.038 115.652 115.700 -0.016 0.000 2.383 366 S HA -0.048 4.420 4.470 -0.005 0.000 0.227 366 S C 2.377 176.852 174.600 -0.210 0.000 1.026 366 S CA 0.908 59.101 58.200 -0.011 0.000 0.981 366 S CB -0.269 63.066 63.200 0.226 0.000 0.818 366 S HN 0.441 nan 8.310 nan 0.000 0.472 367 I N 0.990 121.119 120.570 -0.736 0.000 2.315 367 I HA -0.123 4.044 4.170 -0.005 0.000 0.248 367 I C 2.100 177.810 176.117 -0.677 0.000 1.117 367 I CA 1.057 61.586 61.300 -1.286 0.000 1.404 367 I CB -0.298 36.574 38.000 -1.881 0.000 1.071 367 I HN 0.333 nan 8.210 nan 0.000 0.419 368 I N 0.284 120.592 120.570 -0.438 0.000 2.252 368 I HA -0.257 3.910 4.170 -0.005 0.000 0.245 368 I C 2.533 178.555 176.117 -0.159 0.000 1.102 368 I CA 1.475 62.667 61.300 -0.180 0.000 1.385 368 I CB -0.584 37.399 38.000 -0.029 0.000 1.064 368 I HN 0.210 nan 8.210 nan 0.000 0.414 369 T N 0.479 114.904 114.554 -0.214 0.000 2.720 369 T HA -0.183 4.164 4.350 -0.005 0.000 0.268 369 T C 1.670 176.387 174.700 0.028 0.000 1.037 369 T CA 1.645 63.683 62.100 -0.103 0.000 1.144 369 T CB -0.509 68.245 68.868 -0.191 0.000 0.864 369 T HN 0.402 nan 8.240 nan 0.000 0.444 370 N N 0.669 119.380 118.700 0.019 0.000 2.069 370 N HA -0.038 4.699 4.740 -0.005 0.000 0.191 370 N C 1.877 177.413 175.510 0.044 0.000 1.031 370 N CA 0.978 54.096 53.050 0.114 0.000 0.852 370 N CB -0.255 38.449 38.487 0.361 0.000 1.018 370 N HN 0.291 nan 8.380 nan 0.000 0.423 371 L N 1.069 122.264 121.223 -0.046 0.000 2.083 371 L HA -0.138 4.200 4.340 -0.005 0.000 0.209 371 L C 2.106 178.866 176.870 -0.184 0.000 1.083 371 L CA 0.816 55.609 54.840 -0.078 0.000 0.752 371 L CB -0.293 41.731 42.059 -0.058 0.000 0.899 371 L HN 0.215 nan 8.230 nan 0.000 0.433 372 L N -1.723 119.387 121.223 -0.188 0.000 2.362 372 L HA -0.166 4.171 4.340 -0.005 0.000 0.219 372 L C 0.631 177.106 176.870 -0.658 0.000 1.134 372 L CA 0.749 55.359 54.840 -0.384 0.000 0.807 372 L CB -0.126 41.779 42.059 -0.256 0.000 0.927 372 L HN 0.245 nan 8.230 nan 0.000 0.447 373 Y N -0.821 119.266 120.300 -0.354 0.000 2.722 373 Y HA 0.220 4.768 4.550 -0.004 0.000 0.314 373 Y C 0.498 176.239 175.900 -0.265 0.000 1.008 373 Y CA -0.794 57.091 58.100 -0.359 0.000 1.294 373 Y CB -0.532 37.861 38.460 -0.110 0.000 1.231 373 Y HN 0.152 nan 8.280 nan 0.000 0.558 374 H N -3.025 115.970 119.070 -0.125 0.000 3.631 374 H HA -0.172 4.382 4.556 -0.005 0.000 0.202 374 H C 0.295 175.639 175.328 0.027 0.000 1.029 374 H CA 0.696 56.682 56.048 -0.103 0.000 1.208 374 H CB -1.616 27.982 29.762 -0.274 0.000 1.124 374 H HN 0.111 nan 8.280 nan 0.000 0.329 375 V N 2.810 122.799 119.914 0.125 0.000 2.599 375 V HA 0.004 4.122 4.120 -0.005 0.000 0.300 375 V C 2.034 178.191 176.094 0.106 0.000 1.034 375 V CA 0.867 63.240 62.300 0.122 0.000 1.115 375 V CB 1.440 33.326 31.823 0.106 0.000 0.934 375 V HN 0.368 nan 8.190 nan 0.000 0.485 376 V N 1.803 121.804 119.914 0.145 0.000 3.590 376 V HA 0.619 4.737 4.120 -0.005 0.000 0.265 376 V C 0.719 176.870 176.094 0.095 0.000 1.239 376 V CA 0.964 63.353 62.300 0.150 0.000 1.117 376 V CB -0.106 31.847 31.823 0.218 0.000 0.818 376 V HN 0.956 nan 8.190 nan 0.000 0.451 377 G N -1.643 107.151 108.800 -0.009 0.000 2.673 377 G HA2 0.488 4.446 3.960 -0.005 0.000 0.292 377 G HA3 0.488 4.446 3.960 -0.005 0.000 0.292 377 G C -2.578 171.824 174.900 -0.829 0.000 1.450 377 G CA -0.740 44.167 45.100 -0.320 0.000 0.837 377 G HN 0.140 nan 8.290 nan 0.000 0.505 378 W N 0.590 121.225 121.300 -1.109 0.000 2.739 378 W HA 0.642 5.300 4.660 -0.004 0.000 0.331 378 W C -0.378 175.799 176.519 -0.571 0.000 1.049 378 W CA -0.450 56.389 57.345 -0.843 0.000 1.234 378 W CB 2.659 31.762 29.460 -0.596 0.000 1.404 378 W HN 0.469 nan 8.180 nan 0.000 0.477 379 T N 2.449 116.711 114.554 -0.487 0.000 2.934 379 T HA 0.117 4.465 4.350 -0.005 0.000 0.328 379 T C -0.503 174.081 174.700 -0.194 0.000 1.068 379 T CA -0.636 61.328 62.100 -0.227 0.000 1.018 379 T CB 0.985 69.804 68.868 -0.081 0.000 1.009 379 T HN 0.260 nan 8.240 nan 0.000 0.471 380 D N 1.274 121.655 120.400 -0.030 0.000 2.352 380 D HA 0.097 4.734 4.640 -0.005 0.000 0.238 380 D C 0.489 176.871 176.300 0.137 0.000 1.286 380 D CA -0.328 53.736 54.000 0.106 0.000 0.923 380 D CB 0.824 41.783 40.800 0.265 0.000 1.146 380 D HN 0.566 nan 8.370 nan 0.000 0.471 381 W N 0.265 121.501 121.300 -0.106 0.000 1.677 381 W HA 0.127 4.785 4.660 -0.004 0.000 0.641 381 W C 0.431 176.841 176.519 -0.181 0.000 1.432 381 W CA -0.800 56.433 57.345 -0.186 0.000 1.360 381 W CB 0.076 29.375 29.460 -0.269 0.000 3.422 381 W HN 0.209 nan 8.180 nan 0.000 0.773 382 N N 2.747 121.129 118.700 -0.531 0.000 2.223 382 N HA -0.133 4.604 4.740 -0.005 0.000 0.271 382 N C 0.808 176.186 175.510 -0.220 0.000 1.315 382 N CA 0.686 53.347 53.050 -0.649 0.000 0.835 382 N CB 0.679 38.560 38.487 -1.010 0.000 1.066 382 N HN 0.349 nan 8.380 nan 0.000 0.486 383 L N 1.100 122.251 121.223 -0.120 0.000 2.191 383 L HA -0.079 4.258 4.340 -0.005 0.000 0.212 383 L C 1.003 177.953 176.870 0.133 0.000 1.103 383 L CA 0.853 55.706 54.840 0.022 0.000 0.769 383 L CB -0.120 41.958 42.059 0.030 0.000 0.908 383 L HN 0.618 nan 8.230 nan 0.000 0.438 384 A N -0.817 121.997 122.820 -0.011 0.000 2.594 384 A HA 0.730 5.048 4.320 -0.005 0.000 0.296 384 A C -1.292 176.245 177.584 -0.079 0.000 1.061 384 A CA -0.494 51.536 52.037 -0.011 0.000 0.689 384 A CB 1.300 20.298 19.000 -0.003 0.000 1.280 384 A HN -0.025 nan 8.150 nan 0.000 0.406 385 L N 0.887 122.080 121.223 -0.049 0.000 2.403 385 L HA 0.493 4.830 4.340 -0.005 0.000 0.253 385 L C -0.066 176.805 176.870 0.003 0.000 1.045 385 L CA -1.211 53.607 54.840 -0.037 0.000 0.845 385 L CB 2.387 44.414 42.059 -0.052 0.000 1.447 385 L HN 1.012 nan 8.230 nan 0.000 0.411 386 N N -0.364 118.347 118.700 0.018 0.000 2.366 386 N HA 0.338 5.076 4.740 -0.005 0.000 0.277 386 N C -2.423 173.104 175.510 0.030 0.000 1.275 386 N CA -1.489 51.580 53.050 0.031 0.000 0.964 386 N CB -0.226 38.281 38.487 0.033 0.000 1.167 386 N HN 0.164 nan 8.380 nan 0.000 0.568 387 P HA -0.006 nan 4.420 nan 0.000 0.226 387 P C 0.067 177.370 177.300 0.005 0.000 1.153 387 P CA 1.100 64.206 63.100 0.010 0.000 0.777 387 P CB 0.162 31.872 31.700 0.017 0.000 0.794 388 E N -1.289 118.924 120.200 0.022 0.000 2.489 388 E HA 0.225 4.572 4.350 -0.005 0.000 0.193 388 E C 1.419 178.035 176.600 0.028 0.000 1.057 388 E CA 0.521 56.936 56.400 0.026 0.000 0.866 388 E CB -0.908 28.811 29.700 0.032 0.000 0.916 388 E HN 0.105 nan 8.360 nan 0.000 0.500 389 G N -0.421 108.394 108.800 0.025 0.000 2.148 389 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.254 389 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.254 389 G C 0.561 175.515 174.900 0.090 0.000 0.981 389 G CA 0.065 45.188 45.100 0.039 0.000 0.670 389 G HN 0.571 nan 8.290 nan 0.000 0.528 390 G N -0.530 108.310 108.800 0.066 0.000 3.107 390 G HA2 0.852 4.809 3.960 -0.005 0.000 0.232 390 G HA3 0.852 4.809 3.960 -0.005 0.000 0.232 390 G C -2.783 172.165 174.900 0.080 0.000 1.339 390 G CA -0.727 44.415 45.100 0.069 0.000 1.033 390 G HN 0.232 nan 8.290 nan 0.000 0.567 391 P HA 0.158 nan 4.420 nan 0.000 0.280 391 P C -1.194 176.090 177.300 -0.027 0.000 1.244 391 P CA -0.226 62.894 63.100 0.033 0.000 0.784 391 P CB 1.363 33.088 31.700 0.043 0.000 0.913 392 N N 3.683 122.306 118.700 -0.128 0.000 2.533 392 N HA 0.046 4.783 4.740 -0.005 0.000 0.289 392 N C 1.005 176.422 175.510 -0.154 0.000 1.103 392 N CA -0.615 52.230 53.050 -0.341 0.000 0.877 392 N CB 0.996 39.052 38.487 -0.719 0.000 1.419 392 N HN 0.536 nan 8.380 nan 0.000 0.517 393 W N 4.538 125.740 121.300 -0.163 0.000 2.632 393 W HA 0.010 4.667 4.660 -0.005 0.000 0.248 393 W C -0.505 175.983 176.519 -0.052 0.000 1.259 393 W CA 0.193 57.489 57.345 -0.082 0.000 1.288 393 W CB -0.534 28.891 29.460 -0.058 0.000 1.136 393 W HN 0.214 nan 8.180 nan 0.000 0.640 394 V N 0.644 120.131 119.914 -0.711 0.000 2.840 394 V HA 0.291 4.408 4.120 -0.005 0.000 0.234 394 V C 0.525 176.450 176.094 -0.282 0.000 1.159 394 V CA 0.908 62.808 62.300 -0.666 0.000 1.194 394 V CB -0.108 31.290 31.823 -0.709 0.000 0.971 394 V HN 0.035 nan 8.190 nan 0.000 0.494 395 R N 0.514 120.899 120.500 -0.191 0.000 2.858 395 R HA 0.195 4.532 4.340 -0.005 0.000 0.252 395 R C -1.912 174.447 176.300 0.099 0.000 1.063 395 R CA -0.569 55.506 56.100 -0.042 0.000 0.955 395 R CB 1.000 31.287 30.300 -0.022 0.000 1.259 395 R HN 0.317 nan 8.270 nan 0.000 0.477 396 N N 4.437 123.196 118.700 0.099 0.000 2.488 396 N HA 0.246 4.983 4.740 -0.005 0.000 0.274 396 N C 0.003 175.705 175.510 0.320 0.000 1.111 396 N CA 0.113 53.247 53.050 0.140 0.000 0.974 396 N CB 0.396 38.921 38.487 0.064 0.000 1.089 396 N HN 0.589 nan 8.380 nan 0.000 0.465 397 F N -1.502 118.506 119.950 0.095 0.000 3.031 397 F HA 0.267 4.792 4.527 -0.004 0.000 0.365 397 F C -0.251 175.647 175.800 0.163 0.000 1.128 397 F CA -0.724 57.349 58.000 0.121 0.000 1.068 397 F CB 0.040 39.126 39.000 0.145 0.000 1.280 397 F HN 0.144 nan 8.300 nan 0.000 0.529 398 V N -1.751 117.982 119.914 -0.302 0.000 3.040 398 V HA 0.634 4.751 4.120 -0.005 0.000 0.312 398 V C -1.058 174.985 176.094 -0.085 0.000 1.115 398 V CA -0.610 61.581 62.300 -0.181 0.000 0.998 398 V CB 2.030 33.688 31.823 -0.275 0.000 1.042 398 V HN 0.088 nan 8.190 nan 0.000 0.433 399 D N 0.409 120.788 120.400 -0.035 0.000 2.529 399 D HA 0.703 5.340 4.640 -0.005 0.000 0.273 399 D C -0.561 175.717 176.300 -0.036 0.000 1.197 399 D CA 0.055 54.034 54.000 -0.035 0.000 1.070 399 D CB 2.155 42.941 40.800 -0.024 0.000 1.134 399 D HN 0.934 nan 8.370 nan 0.000 0.590 400 S N -1.200 114.481 115.700 -0.032 0.000 2.535 400 S HA 0.400 4.868 4.470 -0.005 0.000 0.272 400 S C -2.348 172.261 174.600 0.016 0.000 1.149 400 S CA -1.058 57.133 58.200 -0.015 0.000 0.888 400 S CB 1.690 64.855 63.200 -0.058 0.000 1.110 400 S HN 0.088 nan 8.310 nan 0.000 0.463 401 P HA 0.087 nan 4.420 nan 0.000 0.217 401 P C -0.311 177.064 177.300 0.124 0.000 1.148 401 P CA 1.223 64.393 63.100 0.117 0.000 0.828 401 P CB 0.070 31.925 31.700 0.259 0.000 0.783 402 I N -0.449 120.185 120.570 0.107 0.000 2.466 402 I HA 0.235 4.403 4.170 -0.005 0.000 0.289 402 I C -0.496 175.657 176.117 0.060 0.000 1.026 402 I CA -0.948 60.380 61.300 0.046 0.000 1.078 402 I CB 2.161 40.112 38.000 -0.081 0.000 1.249 402 I HN -0.288 nan 8.210 nan 0.000 0.429 403 I N 6.978 127.615 120.570 0.113 0.000 2.378 403 I HA 0.353 4.520 4.170 -0.005 0.000 0.291 403 I C -0.027 176.159 176.117 0.115 0.000 0.992 403 I CA -0.773 60.595 61.300 0.114 0.000 1.154 403 I CB 1.770 39.862 38.000 0.154 0.000 1.315 403 I HN 0.124 nan 8.210 nan 0.000 0.448 404 V N 5.425 125.374 119.914 0.058 0.000 2.394 404 V HA 0.232 4.349 4.120 -0.005 0.000 0.282 404 V C 0.140 176.251 176.094 0.029 0.000 1.031 404 V CA -0.532 61.787 62.300 0.032 0.000 0.881 404 V CB 1.749 33.576 31.823 0.007 0.000 0.982 404 V HN 0.614 nan 8.190 nan 0.000 0.451 405 D N 4.774 125.164 120.400 -0.016 0.000 2.485 405 D HA 0.161 4.799 4.640 -0.005 0.000 0.221 405 D C 1.027 177.338 176.300 0.018 0.000 1.112 405 D CA -0.373 53.645 54.000 0.030 0.000 0.911 405 D CB 0.988 41.820 40.800 0.053 0.000 1.019 405 D HN 0.369 nan 8.370 nan 0.000 0.516 406 I N 3.205 123.792 120.570 0.028 0.000 2.248 406 I HA -0.254 3.914 4.170 -0.005 0.000 0.248 406 I C 1.969 178.101 176.117 0.025 0.000 1.107 406 I CA 1.614 62.928 61.300 0.023 0.000 1.373 406 I CB -0.669 37.345 38.000 0.023 0.000 1.055 406 I HN 0.422 nan 8.210 nan 0.000 0.418 407 T N -2.663 111.911 114.554 0.033 0.000 3.163 407 T HA -0.030 4.317 4.350 -0.005 0.000 0.260 407 T C 1.323 176.042 174.700 0.032 0.000 1.156 407 T CA 0.568 62.688 62.100 0.034 0.000 1.072 407 T CB -0.226 68.667 68.868 0.042 0.000 0.937 407 T HN 0.399 nan 8.240 nan 0.000 0.528 408 K N 0.387 120.803 120.400 0.027 0.000 2.533 408 K HA 0.177 4.494 4.320 -0.005 0.000 0.202 408 K C -0.173 176.426 176.600 -0.001 0.000 1.096 408 K CA -0.012 56.286 56.287 0.019 0.000 1.056 408 K CB 0.538 33.059 32.500 0.035 0.000 0.890 408 K HN 0.146 nan 8.250 nan 0.000 0.552 409 D N 2.448 122.850 120.400 0.004 0.000 2.686 409 D HA -0.169 4.468 4.640 -0.005 0.000 0.235 409 D C -0.844 175.449 176.300 -0.012 0.000 1.160 409 D CA 1.518 55.524 54.000 0.010 0.000 0.645 409 D CB -0.597 40.211 40.800 0.014 0.000 1.039 409 D HN 0.422 nan 8.370 nan 0.000 0.423 410 T N -1.414 113.102 114.554 -0.062 0.000 2.900 410 T HA 0.716 5.063 4.350 -0.005 0.000 0.303 410 T C -0.560 173.983 174.700 -0.261 0.000 1.142 410 T CA -0.881 61.098 62.100 -0.203 0.000 1.007 410 T CB 1.407 70.102 68.868 -0.288 0.000 1.156 410 T HN 0.406 nan 8.240 nan 0.000 0.490 411 F N -0.007 119.680 119.950 -0.438 0.000 2.599 411 F HA 0.839 5.363 4.527 -0.004 0.000 0.311 411 F C -1.966 173.531 175.800 -0.505 0.000 1.076 411 F CA -1.763 55.953 58.000 -0.473 0.000 0.937 411 F CB 1.159 40.011 39.000 -0.247 0.000 1.282 411 F HN 0.626 nan 8.300 nan 0.000 0.460 412 Y N 1.009 121.377 120.300 0.114 0.000 2.377 412 Y HA 0.513 5.060 4.550 -0.005 0.000 0.339 412 Y C -0.303 175.622 175.900 0.042 0.000 1.011 412 Y CA -1.254 56.862 58.100 0.027 0.000 1.093 412 Y CB 1.865 40.340 38.460 0.025 0.000 1.201 412 Y HN 0.351 nan 8.280 nan 0.000 0.455 413 K N 4.244 124.730 120.400 0.144 0.000 2.281 413 K HA 0.244 4.561 4.320 -0.005 0.000 0.272 413 K C -0.390 176.340 176.600 0.218 0.000 1.048 413 K CA -0.506 55.778 56.287 -0.006 0.000 0.898 413 K CB 1.212 33.526 32.500 -0.310 0.000 1.128 413 K HN 0.717 nan 8.250 nan 0.000 0.460 414 Q N 1.989 121.908 119.800 0.198 0.000 2.396 414 Q HA 0.081 4.419 4.340 -0.005 0.000 0.221 414 Q C -1.613 174.603 176.000 0.360 0.000 1.025 414 Q CA -1.565 54.373 55.803 0.224 0.000 0.946 414 Q CB 0.195 28.995 28.738 0.102 0.000 1.224 414 Q HN 0.191 nan 8.270 nan 0.000 0.539 415 P HA -0.155 nan 4.420 nan 0.000 0.217 415 P C 1.307 178.800 177.300 0.321 0.000 1.148 415 P CA 1.559 64.892 63.100 0.388 0.000 0.828 415 P CB 0.103 31.931 31.700 0.214 0.000 0.783 416 M N -2.604 117.039 119.600 0.073 0.000 2.082 416 M HA -0.211 4.267 4.480 -0.005 0.000 0.258 416 M C 2.009 178.313 176.300 0.006 0.000 1.069 416 M CA 1.924 57.134 55.300 -0.150 0.000 1.102 416 M CB -0.928 31.427 32.600 -0.408 0.000 1.336 416 M HN -0.063 nan 8.290 nan 0.000 0.404 417 F N 0.265 120.196 119.950 -0.033 0.000 2.069 417 F HA -0.299 4.226 4.527 -0.005 0.000 0.298 417 F C 1.912 177.649 175.800 -0.105 0.000 1.113 417 F CA 1.800 59.733 58.000 -0.111 0.000 1.214 417 F CB -0.530 38.281 39.000 -0.316 0.000 0.978 417 F HN 0.028 nan 8.300 nan 0.000 0.474 418 Y N -0.590 119.894 120.300 0.307 0.000 2.242 418 Y HA -0.195 4.352 4.550 -0.005 0.000 0.291 418 Y C 2.809 178.830 175.900 0.201 0.000 1.137 418 Y CA 1.769 60.002 58.100 0.222 0.000 1.181 418 Y CB -1.069 37.610 38.460 0.365 0.000 0.989 418 Y HN 0.183 nan 8.280 nan 0.000 0.527 419 H N -0.359 118.890 119.070 0.299 0.000 2.353 419 H HA -0.156 4.397 4.556 -0.004 0.000 0.300 419 H C 2.288 177.807 175.328 0.319 0.000 1.090 419 H CA 1.764 57.977 56.048 0.275 0.000 1.327 419 H CB -0.297 29.526 29.762 0.102 0.000 1.383 419 H HN 0.345 nan 8.280 nan 0.000 0.508 420 L N -0.188 121.201 121.223 0.276 0.000 2.017 420 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 420 L C 2.890 179.808 176.870 0.079 0.000 1.073 420 L CA 1.131 56.101 54.840 0.216 0.000 0.745 420 L CB -0.628 41.529 42.059 0.163 0.000 0.894 420 L HN 0.297 nan 8.230 nan 0.000 0.432 421 G N -1.665 107.048 108.800 -0.145 0.000 2.442 421 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.219 421 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.219 421 G C 1.361 176.115 174.900 -0.242 0.000 1.141 421 G CA 0.545 45.461 45.100 -0.308 0.000 0.763 421 G HN 0.429 nan 8.290 nan 0.000 0.554 422 H N -0.700 118.327 119.070 -0.072 0.000 2.489 422 H HA -0.047 4.506 4.556 -0.005 0.000 0.295 422 H C 1.907 177.039 175.328 -0.326 0.000 1.082 422 H CA 1.330 57.290 56.048 -0.147 0.000 1.295 422 H CB 0.044 29.613 29.762 -0.322 0.000 1.380 422 H HN 0.501 nan 8.280 nan 0.000 0.548 423 F N -0.239 119.637 119.950 -0.123 0.000 2.485 423 F HA -0.061 4.463 4.527 -0.004 0.000 0.274 423 F C 2.829 178.218 175.800 -0.685 0.000 0.963 423 F CA 0.605 58.384 58.000 -0.369 0.000 1.169 423 F CB -0.817 37.848 39.000 -0.559 0.000 1.145 423 F HN -0.024 nan 8.300 nan 0.000 0.682 424 S N 0.687 115.946 115.700 -0.736 0.000 2.407 424 S HA -0.327 4.140 4.470 -0.005 0.000 0.235 424 S C 1.931 176.276 174.600 -0.425 0.000 1.036 424 S CA 1.903 59.694 58.200 -0.683 0.000 1.013 424 S CB -0.737 62.319 63.200 -0.241 0.000 0.820 424 S HN 0.442 nan 8.310 nan 0.000 0.476 425 K N -0.038 120.010 120.400 -0.586 0.000 2.243 425 K HA 0.119 4.437 4.320 -0.005 0.000 0.201 425 K C 0.537 176.541 176.600 -0.993 0.000 1.051 425 K CA 0.872 56.618 56.287 -0.901 0.000 0.970 425 K CB -0.064 31.572 32.500 -1.441 0.000 0.755 425 K HN 0.564 nan 8.250 nan 0.000 0.465 426 F N 0.332 120.128 119.950 -0.256 0.000 2.688 426 F HA 0.296 4.820 4.527 -0.005 0.000 0.310 426 F C -0.027 175.817 175.800 0.073 0.000 1.098 426 F CA -0.716 57.223 58.000 -0.101 0.000 1.228 426 F CB 0.858 39.758 39.000 -0.166 0.000 1.042 426 F HN -0.151 nan 8.300 nan 0.000 0.557 427 I N 3.709 124.317 120.570 0.062 0.000 2.620 427 I HA 0.260 4.427 4.170 -0.005 0.000 0.280 427 I C -2.421 173.737 176.117 0.067 0.000 1.143 427 I CA -2.825 58.552 61.300 0.128 0.000 1.163 427 I CB -0.550 37.557 38.000 0.179 0.000 1.461 427 I HN -0.162 nan 8.210 nan 0.000 0.530 428 P HA 0.053 nan 4.420 nan 0.000 0.271 428 P C 0.097 177.407 177.300 0.016 0.000 1.233 428 P CA -0.194 62.870 63.100 -0.060 0.000 0.789 428 P CB 1.227 32.818 31.700 -0.183 0.000 0.951 429 E N 0.003 120.213 120.200 0.016 0.000 2.413 429 E HA 0.222 4.569 4.350 -0.005 0.000 0.263 429 E C 0.984 177.587 176.600 0.005 0.000 1.015 429 E CA 0.571 56.980 56.400 0.015 0.000 0.916 429 E CB -0.584 29.098 29.700 -0.029 0.000 0.947 429 E HN 0.775 nan 8.360 nan 0.000 0.440 430 G N 2.946 111.761 108.800 0.025 0.000 2.232 430 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.226 430 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.226 430 G C 0.214 175.140 174.900 0.044 0.000 0.996 430 G CA 0.102 45.218 45.100 0.027 0.000 0.626 430 G HN 0.612 nan 8.290 nan 0.000 0.509 431 S N 0.418 116.155 115.700 0.061 0.000 2.568 431 S HA 0.442 4.909 4.470 -0.005 0.000 0.282 431 S C 0.184 174.843 174.600 0.097 0.000 1.338 431 S CA 0.511 58.767 58.200 0.092 0.000 1.045 431 S CB 1.496 64.782 63.200 0.143 0.000 0.873 431 S HN 0.658 nan 8.310 nan 0.000 0.516 432 Q N 1.503 121.357 119.800 0.090 0.000 2.330 432 Q HA 0.350 4.687 4.340 -0.005 0.000 0.269 432 Q C -0.480 175.586 176.000 0.109 0.000 1.022 432 Q CA -0.771 55.090 55.803 0.097 0.000 0.796 432 Q CB 1.114 29.896 28.738 0.073 0.000 1.271 432 Q HN 0.645 nan 8.270 nan 0.000 0.450 433 R N 2.481 123.067 120.500 0.143 0.000 2.537 433 R HA 0.290 4.627 4.340 -0.005 0.000 0.280 433 R C -0.480 175.974 176.300 0.258 0.000 1.058 433 R CA 0.058 56.250 56.100 0.154 0.000 1.057 433 R CB 0.415 30.780 30.300 0.110 0.000 0.973 433 R HN 0.489 nan 8.270 nan 0.000 0.438 434 V N 0.951 120.990 119.914 0.209 0.000 3.156 434 V HA 0.761 4.878 4.120 -0.005 0.000 0.311 434 V C 0.268 176.523 176.094 0.268 0.000 1.208 434 V CA -0.700 61.750 62.300 0.249 0.000 1.063 434 V CB 1.327 33.206 31.823 0.093 0.000 1.098 434 V HN 0.851 nan 8.190 nan 0.000 0.452 435 G N 0.034 108.996 108.800 0.270 0.000 2.483 435 G HA2 0.526 4.484 3.960 -0.005 0.000 0.248 435 G HA3 0.526 4.484 3.960 -0.005 0.000 0.248 435 G C -1.031 173.924 174.900 0.091 0.000 1.248 435 G CA -0.085 45.141 45.100 0.210 0.000 0.838 435 G HN 1.315 nan 8.290 nan 0.000 0.566 436 L N 2.726 123.981 121.223 0.053 0.000 2.617 436 L HA 0.390 4.727 4.340 -0.005 0.000 0.259 436 L C -0.643 176.238 176.870 0.018 0.000 0.995 436 L CA -0.465 54.394 54.840 0.031 0.000 0.899 436 L CB 1.898 43.971 42.059 0.022 0.000 1.181 436 L HN 0.319 nan 8.230 nan 0.000 0.437 437 V N 3.899 123.826 119.914 0.022 0.000 2.432 437 V HA 0.747 4.864 4.120 -0.005 0.000 0.275 437 V C 0.822 176.925 176.094 0.015 0.000 1.043 437 V CA -0.165 62.146 62.300 0.018 0.000 0.925 437 V CB 1.245 33.081 31.823 0.023 0.000 0.985 437 V HN 0.860 nan 8.190 nan 0.000 0.466 438 A N 3.614 126.443 122.820 0.015 0.000 2.320 438 A HA 0.479 4.796 4.320 -0.005 0.000 0.287 438 A C 1.335 178.933 177.584 0.023 0.000 1.181 438 A CA 0.195 52.242 52.037 0.017 0.000 0.831 438 A CB 0.634 19.644 19.000 0.017 0.000 1.102 438 A HN 1.140 nan 8.150 nan 0.000 0.513 439 S N 1.571 117.288 115.700 0.029 0.000 2.474 439 S HA -0.011 4.456 4.470 -0.005 0.000 0.235 439 S C 0.584 175.202 174.600 0.031 0.000 0.997 439 S CA 1.092 59.314 58.200 0.037 0.000 0.949 439 S CB -0.493 62.739 63.200 0.054 0.000 0.766 439 S HN 1.013 nan 8.310 nan 0.000 0.517 440 Q N -0.825 118.990 119.800 0.026 0.000 2.756 440 Q HA 0.388 4.726 4.340 -0.005 0.000 0.295 440 Q C -1.463 174.549 176.000 0.021 0.000 0.903 440 Q CA -1.233 54.583 55.803 0.022 0.000 0.768 440 Q CB 0.746 29.497 28.738 0.021 0.000 1.472 440 Q HN 0.070 nan 8.270 nan 0.000 0.416 441 K N 1.183 121.595 120.400 0.020 0.000 2.489 441 K HA 0.068 4.385 4.320 -0.005 0.000 0.278 441 K C -0.928 175.684 176.600 0.020 0.000 1.000 441 K CA 0.945 57.245 56.287 0.021 0.000 1.012 441 K CB 0.138 32.650 32.500 0.020 0.000 0.903 441 K HN 0.775 nan 8.250 nan 0.000 0.485 442 N N 1.069 119.783 118.700 0.023 0.000 2.853 442 N HA 0.196 4.933 4.740 -0.005 0.000 0.258 442 N C -1.188 174.339 175.510 0.027 0.000 1.444 442 N CA -0.846 52.217 53.050 0.021 0.000 0.837 442 N CB 1.112 39.611 38.487 0.020 0.000 1.489 442 N HN 0.291 nan 8.380 nan 0.000 0.529 443 D N -0.275 120.140 120.400 0.024 0.000 2.368 443 D HA 0.245 4.883 4.640 -0.005 0.000 0.218 443 D C -0.155 176.172 176.300 0.046 0.000 1.112 443 D CA 0.129 54.147 54.000 0.031 0.000 0.834 443 D CB 0.104 40.913 40.800 0.015 0.000 0.953 443 D HN 0.365 nan 8.370 nan 0.000 0.505 444 L N 0.303 121.554 121.223 0.046 0.000 2.387 444 L HA 0.377 4.714 4.340 -0.005 0.000 0.266 444 L C 0.288 177.209 176.870 0.085 0.000 1.059 444 L CA -0.666 54.210 54.840 0.061 0.000 0.801 444 L CB 1.291 43.374 42.059 0.040 0.000 1.223 444 L HN -0.286 nan 8.230 nan 0.000 0.456 445 D N 1.548 122.015 120.400 0.111 0.000 2.440 445 D HA 0.571 5.209 4.640 -0.005 0.000 0.239 445 D C -0.739 175.622 176.300 0.100 0.000 1.084 445 D CA 0.005 54.079 54.000 0.123 0.000 0.843 445 D CB 2.200 43.116 40.800 0.195 0.000 1.097 445 D HN 0.581 nan 8.370 nan 0.000 0.531 446 A N 1.736 124.598 122.820 0.070 0.000 2.423 446 A HA 0.814 5.132 4.320 -0.005 0.000 0.304 446 A C -1.123 176.491 177.584 0.050 0.000 1.104 446 A CA -0.804 51.273 52.037 0.067 0.000 0.757 446 A CB 2.290 21.321 19.000 0.051 0.000 1.313 446 A HN 0.345 nan 8.150 nan 0.000 0.423 447 V N -0.353 119.598 119.914 0.062 0.000 3.000 447 V HA 0.755 4.872 4.120 -0.005 0.000 0.300 447 V C -0.911 175.211 176.094 0.047 0.000 1.251 447 V CA 0.272 62.598 62.300 0.044 0.000 0.972 447 V CB 1.878 33.749 31.823 0.081 0.000 1.065 447 V HN 2.100 nan 8.190 nan 0.000 0.431 448 A N 5.844 128.679 122.820 0.025 0.000 2.401 448 A HA 1.030 5.347 4.320 -0.005 0.000 0.310 448 A C -1.694 175.897 177.584 0.010 0.000 1.075 448 A CA -0.571 51.470 52.037 0.007 0.000 0.746 448 A CB 1.703 20.707 19.000 0.006 0.000 1.277 448 A HN 0.995 nan 8.150 nan 0.000 0.425 449 L N 0.726 121.934 121.223 -0.024 0.000 2.409 449 L HA 0.679 5.016 4.340 -0.005 0.000 0.255 449 L C -0.366 176.466 176.870 -0.063 0.000 1.027 449 L CA -0.214 54.631 54.840 0.008 0.000 0.834 449 L CB 2.164 44.266 42.059 0.072 0.000 1.426 449 L HN 0.804 nan 8.230 nan 0.000 0.411 450 M N 0.872 120.462 119.600 -0.017 0.000 2.181 450 M HA 0.448 4.925 4.480 -0.005 0.000 0.323 450 M C -0.623 175.706 176.300 0.047 0.000 1.004 450 M CA -0.343 54.923 55.300 -0.058 0.000 0.941 450 M CB 1.049 33.617 32.600 -0.054 0.000 1.579 450 M HN 0.610 nan 8.290 nan 0.000 0.427 451 H N 4.586 123.599 119.070 -0.096 0.000 2.913 451 H HA 0.012 4.565 4.556 -0.005 0.000 0.365 451 H C -1.784 173.504 175.328 -0.066 0.000 1.155 451 H CA -0.987 55.018 56.048 -0.070 0.000 1.417 451 H CB 0.417 30.120 29.762 -0.098 0.000 1.386 451 H HN 0.501 nan 8.280 nan 0.000 0.614 452 P HA -0.150 nan 4.420 nan 0.000 0.220 452 P C 0.685 177.976 177.300 -0.015 0.000 1.148 452 P CA 1.355 64.457 63.100 0.004 0.000 0.803 452 P CB 0.099 31.787 31.700 -0.021 0.000 0.782 453 D N -1.888 118.499 120.400 -0.023 0.000 2.336 453 D HA 0.071 4.708 4.640 -0.005 0.000 0.229 453 D C 1.455 177.690 176.300 -0.107 0.000 1.061 453 D CA 0.589 54.544 54.000 -0.075 0.000 0.875 453 D CB -0.850 39.877 40.800 -0.123 0.000 0.904 453 D HN 0.203 nan 8.370 nan 0.000 0.525 454 G N 0.087 108.842 108.800 -0.075 0.000 2.241 454 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.244 454 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.244 454 G C 0.505 175.301 174.900 -0.174 0.000 0.998 454 G CA 0.361 45.398 45.100 -0.105 0.000 0.621 454 G HN 0.820 nan 8.290 nan 0.000 0.519 455 S N 0.404 115.961 115.700 -0.239 0.000 2.584 455 S HA 0.707 5.175 4.470 -0.005 0.000 0.270 455 S C 0.486 174.794 174.600 -0.487 0.000 1.346 455 S CA 0.508 58.482 58.200 -0.377 0.000 1.018 455 S CB 1.868 64.810 63.200 -0.430 0.000 0.899 455 S HN 1.921 nan 8.310 nan 0.000 0.542 456 A N 0.727 123.108 122.820 -0.731 0.000 2.303 456 A HA 0.734 5.051 4.320 -0.005 0.000 0.317 456 A C -0.449 176.608 177.584 -0.879 0.000 1.149 456 A CA -0.829 50.658 52.037 -0.917 0.000 0.822 456 A CB 1.036 19.128 19.000 -1.513 0.000 1.131 456 A HN 1.438 nan 8.150 nan 0.000 0.493 457 V N 3.178 122.729 119.914 -0.604 0.000 2.623 457 V HA 0.642 4.759 4.120 -0.005 0.000 0.304 457 V C -1.402 174.571 176.094 -0.202 0.000 1.054 457 V CA -0.319 61.756 62.300 -0.375 0.000 0.882 457 V CB 1.775 33.443 31.823 -0.257 0.000 1.002 457 V HN 0.799 nan 8.190 nan 0.000 0.424 458 V N 6.836 126.710 119.914 -0.066 0.000 2.577 458 V HA 0.546 4.664 4.120 -0.005 0.000 0.303 458 V C -0.413 175.745 176.094 0.107 0.000 1.042 458 V CA -0.637 61.697 62.300 0.057 0.000 0.872 458 V CB 2.049 33.969 31.823 0.161 0.000 0.998 458 V HN 0.684 nan 8.190 nan 0.000 0.423 459 V N 5.283 125.221 119.914 0.039 0.000 2.427 459 V HA 0.559 4.677 4.120 -0.005 0.000 0.286 459 V C -0.261 175.871 176.094 0.063 0.000 1.034 459 V CA -0.543 61.737 62.300 -0.034 0.000 0.893 459 V CB 1.860 33.505 31.823 -0.295 0.000 0.982 459 V HN 0.615 nan 8.190 nan 0.000 0.452 460 V N 6.117 126.090 119.914 0.099 0.000 2.407 460 V HA 0.457 4.575 4.120 -0.005 0.000 0.291 460 V C -0.552 175.578 176.094 0.060 0.000 1.018 460 V CA -0.544 61.820 62.300 0.107 0.000 0.842 460 V CB 1.613 33.533 31.823 0.161 0.000 0.996 460 V HN 0.671 nan 8.190 nan 0.000 0.426 461 L N 4.712 125.989 121.223 0.089 0.000 2.307 461 L HA 0.678 5.016 4.340 -0.005 0.000 0.284 461 L C -0.335 176.611 176.870 0.125 0.000 1.023 461 L CA 0.108 55.024 54.840 0.126 0.000 0.810 461 L CB 1.563 43.744 42.059 0.204 0.000 1.231 461 L HN 0.628 nan 8.230 nan 0.000 0.423 462 N N 4.023 122.803 118.700 0.134 0.000 2.626 462 N HA 0.332 5.069 4.740 -0.005 0.000 0.242 462 N C 0.120 175.737 175.510 0.178 0.000 1.005 462 N CA -0.269 52.842 53.050 0.101 0.000 0.905 462 N CB 0.876 39.375 38.487 0.021 0.000 1.128 462 N HN 0.693 nan 8.380 nan 0.000 0.512 463 R N 0.432 121.036 120.500 0.173 0.000 2.310 463 R HA 0.078 4.415 4.340 -0.005 0.000 0.202 463 R C 0.765 177.150 176.300 0.142 0.000 0.933 463 R CA -0.007 56.246 56.100 0.254 0.000 1.054 463 R CB 0.165 30.578 30.300 0.189 0.000 0.985 463 R HN 0.558 nan 8.270 nan 0.000 0.489 464 S N -0.509 115.156 115.700 -0.059 0.000 2.681 464 S HA 0.100 4.567 4.470 -0.005 0.000 0.270 464 S C 1.208 175.403 174.600 -0.676 0.000 1.209 464 S CA -0.368 57.705 58.200 -0.212 0.000 0.988 464 S CB 1.736 64.867 63.200 -0.114 0.000 1.006 464 S HN 0.135 nan 8.310 nan 0.000 0.558 465 S N -0.590 114.751 115.700 -0.597 0.000 2.524 465 S HA 0.207 4.674 4.470 -0.005 0.000 0.216 465 S C 0.457 174.865 174.600 -0.320 0.000 0.987 465 S CA -0.262 57.524 58.200 -0.691 0.000 0.909 465 S CB -0.386 62.651 63.200 -0.273 0.000 0.781 465 S HN 0.752 nan 8.310 nan 0.000 0.521 466 K N 1.629 121.902 120.400 -0.212 0.000 2.143 466 K HA 0.246 4.563 4.320 -0.005 0.000 0.272 466 K C -1.320 175.218 176.600 -0.102 0.000 1.001 466 K CA -0.596 55.620 56.287 -0.118 0.000 0.915 466 K CB 0.591 33.047 32.500 -0.074 0.000 1.047 466 K HN 0.020 nan 8.250 nan 0.000 0.458 467 D N 1.820 122.179 120.400 -0.068 0.000 2.389 467 D HA 0.103 4.741 4.640 -0.005 0.000 0.247 467 D C -0.784 175.493 176.300 -0.039 0.000 1.128 467 D CA -0.025 53.946 54.000 -0.050 0.000 0.884 467 D CB 1.240 42.023 40.800 -0.027 0.000 1.194 467 D HN 0.075 nan 8.370 nan 0.000 0.441 468 V N 4.630 124.522 119.914 -0.037 0.000 2.350 468 V HA 0.276 4.393 4.120 -0.005 0.000 0.285 468 V C -2.189 173.896 176.094 -0.015 0.000 1.014 468 V CA -1.733 60.551 62.300 -0.026 0.000 0.831 468 V CB 1.667 33.474 31.823 -0.026 0.000 1.000 468 V HN 0.384 nan 8.190 nan 0.000 0.433 469 P HA 0.327 nan 4.420 nan 0.000 0.268 469 P C -0.959 176.341 177.300 0.000 0.000 1.205 469 P CA -0.074 63.027 63.100 0.001 0.000 0.771 469 P CB 0.732 32.433 31.700 0.002 0.000 0.858 470 L N 2.572 123.794 121.223 -0.003 0.000 2.513 470 L HA 0.567 4.905 4.340 -0.005 0.000 0.261 470 L C -1.257 175.589 176.870 -0.040 0.000 0.945 470 L CA 0.028 54.856 54.840 -0.020 0.000 0.848 470 L CB 2.108 44.141 42.059 -0.043 0.000 1.334 470 L HN 0.203 nan 8.230 nan 0.000 0.407 471 T N 5.745 120.283 114.554 -0.026 0.000 2.824 471 T HA 0.675 5.022 4.350 -0.005 0.000 0.282 471 T C -0.424 174.194 174.700 -0.137 0.000 0.993 471 T CA -0.151 61.916 62.100 -0.055 0.000 0.967 471 T CB 1.026 69.931 68.868 0.062 0.000 0.960 471 T HN 0.471 nan 8.240 nan 0.000 0.441 472 I N 2.979 123.398 120.570 -0.252 0.000 2.404 472 I HA 0.473 4.640 4.170 -0.005 0.000 0.293 472 I C 0.038 175.939 176.117 -0.360 0.000 0.992 472 I CA -0.838 60.284 61.300 -0.295 0.000 1.149 472 I CB 1.764 39.508 38.000 -0.426 0.000 1.315 472 I HN 0.325 nan 8.210 nan 0.000 0.446 473 K N 5.243 125.456 120.400 -0.312 0.000 2.292 473 K HA 0.304 4.621 4.320 -0.005 0.000 0.257 473 K C -1.403 175.022 176.600 -0.292 0.000 0.940 473 K CA -0.557 55.448 56.287 -0.470 0.000 0.811 473 K CB 1.595 33.765 32.500 -0.550 0.000 1.120 473 K HN 0.476 nan 8.250 nan 0.000 0.428 474 D N 5.676 125.885 120.400 -0.319 0.000 2.440 474 D HA 0.252 4.890 4.640 -0.005 0.000 0.239 474 D C -1.966 174.237 176.300 -0.162 0.000 1.084 474 D CA -2.360 51.606 54.000 -0.057 0.000 0.843 474 D CB 2.080 42.988 40.800 0.180 0.000 1.097 474 D HN 0.279 nan 8.370 nan 0.000 0.531 475 P HA -0.121 nan 4.420 nan 0.000 0.218 475 P C 0.763 178.018 177.300 -0.075 0.000 1.146 475 P CA 1.105 64.132 63.100 -0.121 0.000 0.820 475 P CB 0.365 32.028 31.700 -0.062 0.000 0.778 476 A N -1.891 120.914 122.820 -0.024 0.000 2.178 476 A HA 0.073 4.390 4.320 -0.005 0.000 0.211 476 A C 1.871 179.460 177.584 0.008 0.000 1.157 476 A CA 1.006 53.048 52.037 0.007 0.000 0.780 476 A CB -0.501 18.524 19.000 0.042 0.000 0.828 476 A HN 0.071 nan 8.150 nan 0.000 0.476 477 V N -2.394 117.503 119.914 -0.028 0.000 3.029 477 V HA 0.536 4.653 4.120 -0.005 0.000 0.230 477 V C 1.224 177.249 176.094 -0.116 0.000 1.254 477 V CA 0.813 63.087 62.300 -0.045 0.000 1.276 477 V CB -0.081 31.721 31.823 -0.036 0.000 1.080 477 V HN 0.845 nan 8.190 nan 0.000 0.495 478 G N -0.126 108.522 108.800 -0.254 0.000 2.334 478 G HA2 0.195 4.153 3.960 -0.005 0.000 0.249 478 G HA3 0.195 4.153 3.960 -0.005 0.000 0.249 478 G C -1.884 172.678 174.900 -0.563 0.000 1.327 478 G CA -0.683 44.234 45.100 -0.305 0.000 0.979 478 G HN 0.029 nan 8.290 nan 0.000 0.471 479 F N 0.518 120.350 119.950 -0.198 0.000 2.436 479 F HA 0.709 5.233 4.527 -0.005 0.000 0.340 479 F C 0.405 176.046 175.800 -0.265 0.000 1.113 479 F CA -0.691 57.149 58.000 -0.267 0.000 1.022 479 F CB 2.090 40.936 39.000 -0.256 0.000 1.128 479 F HN 0.365 nan 8.300 nan 0.000 0.466 480 L N 4.302 125.382 121.223 -0.239 0.000 2.277 480 L HA 0.419 4.756 4.340 -0.005 0.000 0.284 480 L C -0.519 176.206 176.870 -0.241 0.000 1.028 480 L CA -0.517 54.122 54.840 -0.336 0.000 0.835 480 L CB 0.323 41.935 42.059 -0.745 0.000 1.215 480 L HN 0.496 nan 8.230 nan 0.000 0.425 481 E N 3.456 123.612 120.200 -0.074 0.000 2.194 481 E HA 0.310 4.657 4.350 -0.005 0.000 0.284 481 E C -0.305 176.284 176.600 -0.018 0.000 1.035 481 E CA 0.083 56.472 56.400 -0.019 0.000 0.836 481 E CB 1.774 31.503 29.700 0.048 0.000 1.070 481 E HN 0.578 nan 8.360 nan 0.000 0.401 482 T N 2.057 116.589 114.554 -0.036 0.000 2.645 482 T HA 0.694 5.041 4.350 -0.005 0.000 0.300 482 T C -1.316 173.415 174.700 0.051 0.000 1.210 482 T CA -0.522 61.598 62.100 0.034 0.000 1.034 482 T CB 0.874 69.748 68.868 0.009 0.000 1.537 482 T HN 0.337 nan 8.240 nan 0.000 0.492 483 I N 1.614 122.250 120.570 0.110 0.000 2.607 483 I HA 0.400 4.567 4.170 -0.005 0.000 0.290 483 I C -0.637 175.509 176.117 0.048 0.000 1.129 483 I CA -0.839 60.502 61.300 0.067 0.000 1.042 483 I CB 2.321 40.360 38.000 0.065 0.000 1.242 483 I HN 0.517 nan 8.210 nan 0.000 0.421 484 S N 7.447 123.122 115.700 -0.042 0.000 2.466 484 S HA 0.468 4.936 4.470 -0.005 0.000 0.313 484 S C -2.457 172.074 174.600 -0.116 0.000 1.078 484 S CA -1.501 56.594 58.200 -0.174 0.000 1.115 484 S CB 0.284 63.406 63.200 -0.130 0.000 1.006 484 S HN 0.208 nan 8.310 nan 0.000 0.487 485 P HA 0.152 nan 4.420 nan 0.000 0.267 485 P C 0.487 177.753 177.300 -0.056 0.000 1.200 485 P CA 0.004 63.079 63.100 -0.041 0.000 0.772 485 P CB 0.322 32.028 31.700 0.011 0.000 0.855 486 G N 1.595 110.345 108.800 -0.082 0.000 2.562 486 G HA2 -0.034 3.923 3.960 -0.005 0.000 0.233 486 G HA3 -0.034 3.923 3.960 -0.005 0.000 0.233 486 G C -0.598 174.263 174.900 -0.065 0.000 1.266 486 G CA -0.273 44.720 45.100 -0.179 0.000 0.852 486 G HN 0.601 nan 8.290 nan 0.000 0.581 487 Y N -0.444 119.907 120.300 0.085 0.000 3.001 487 Y HA -0.250 4.297 4.550 -0.005 0.000 0.207 487 Y C 1.332 177.338 175.900 0.177 0.000 1.231 487 Y CA 0.460 58.661 58.100 0.168 0.000 1.024 487 Y CB -1.658 36.787 38.460 -0.025 0.000 1.267 487 Y HN 0.876 nan 8.280 nan 0.000 0.501 488 S N -0.331 115.590 115.700 0.368 0.000 2.697 488 S HA 0.884 5.351 4.470 -0.005 0.000 0.289 488 S C -1.140 173.643 174.600 0.304 0.000 1.149 488 S CA -1.023 57.380 58.200 0.338 0.000 0.850 488 S CB 3.183 66.452 63.200 0.116 0.000 1.151 488 S HN 0.269 nan 8.310 nan 0.000 0.491 489 I N 1.352 122.035 120.570 0.189 0.000 2.571 489 I HA 0.469 4.636 4.170 -0.005 0.000 0.289 489 I C -1.436 174.614 176.117 -0.112 0.000 1.115 489 I CA -0.264 60.977 61.300 -0.098 0.000 1.045 489 I CB 1.435 39.175 38.000 -0.433 0.000 1.238 489 I HN 0.999 nan 8.210 nan 0.000 0.424 490 H N 4.475 123.421 119.070 -0.207 0.000 2.710 490 H HA 0.671 5.224 4.556 -0.005 0.000 0.361 490 H C -0.747 174.500 175.328 -0.134 0.000 1.175 490 H CA -0.830 55.130 56.048 -0.146 0.000 1.206 490 H CB 2.407 32.110 29.762 -0.099 0.000 1.750 490 H HN 0.416 nan 8.280 nan 0.000 0.553 491 T N 2.201 116.695 114.554 -0.100 0.000 3.031 491 T HA 0.218 4.565 4.350 -0.005 0.000 0.305 491 T C -1.334 173.151 174.700 -0.359 0.000 0.985 491 T CA -0.704 61.292 62.100 -0.173 0.000 1.008 491 T CB 0.296 69.021 68.868 -0.238 0.000 1.005 491 T HN 0.291 nan 8.240 nan 0.000 0.444 492 Y N 2.355 122.651 120.300 -0.007 0.000 2.387 492 Y HA 0.774 5.321 4.550 -0.005 0.000 0.330 492 Y C 0.138 176.069 175.900 0.051 0.000 1.133 492 Y CA -1.231 56.930 58.100 0.101 0.000 1.152 492 Y CB 1.209 39.785 38.460 0.192 0.000 1.215 492 Y HN 0.405 nan 8.280 nan 0.000 0.466 493 L N 2.503 123.916 121.223 0.316 0.000 2.422 493 L HA 0.579 4.916 4.340 -0.005 0.000 0.264 493 L C -1.515 175.616 176.870 0.435 0.000 0.984 493 L CA -0.762 54.160 54.840 0.136 0.000 0.819 493 L CB 2.255 44.345 42.059 0.052 0.000 1.330 493 L HN 0.857 nan 8.230 nan 0.000 0.410 494 W N 0.670 122.041 121.300 0.119 0.000 3.298 494 W HA 0.503 5.160 4.660 -0.004 0.000 0.302 494 W C -1.557 175.059 176.519 0.162 0.000 1.255 494 W CA -0.742 56.719 57.345 0.192 0.000 1.196 494 W CB 0.248 29.824 29.460 0.193 0.000 1.364 494 W HN 0.294 nan 8.180 nan 0.000 0.566 495 H N 1.965 121.197 119.070 0.270 0.000 2.629 495 H HA 0.435 4.989 4.556 -0.004 0.000 0.357 495 H C 0.995 176.465 175.328 0.236 0.000 1.121 495 H CA -0.040 56.081 56.048 0.122 0.000 1.406 495 H CB 1.432 31.255 29.762 0.102 0.000 1.456 495 H HN 0.483 nan 8.280 nan 0.000 0.579 496 R N 1.403 122.001 120.500 0.163 0.000 2.397 496 R HA 0.192 4.529 4.340 -0.005 0.000 0.241 496 R C -0.086 176.285 176.300 0.119 0.000 0.914 496 R CA 0.101 56.303 56.100 0.171 0.000 1.071 496 R CB 0.705 31.041 30.300 0.060 0.000 1.116 496 R HN 0.641 nan 8.270 nan 0.000 0.524 497 Q N 0.000 119.873 119.800 0.121 0.000 2.315 497 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 497 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 497 Q CB 0.000 28.765 28.738 0.046 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481