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 3gxf_1_D 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 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 R N 1.060 121.500 120.500 -0.099 0.000 2.484 2 R HA 0.362 4.698 4.340 -0.006 0.000 0.293 2 R C -2.413 173.854 176.300 -0.055 0.000 1.023 2 R CA -0.874 55.163 56.100 -0.104 0.000 1.037 2 R CB -0.255 29.811 30.300 -0.391 0.000 0.951 2 R HN 0.458 nan 8.270 nan 0.000 0.418 3 P HA 0.019 nan 4.420 nan 0.000 0.276 3 P C 0.047 177.400 177.300 0.090 0.000 1.261 3 P CA -0.805 62.311 63.100 0.026 0.000 0.800 3 P CB 0.678 32.394 31.700 0.027 0.000 1.066 4 c N 2.342 120.951 118.600 0.015 0.000 2.611 4 c HA 0.136 4.702 4.570 -0.006 0.000 0.416 4 c C 0.649 174.756 174.090 0.028 0.000 1.366 4 c CA -0.387 55.955 56.329 0.021 0.000 1.761 4 c CB -1.880 40.588 42.510 -0.070 0.000 2.619 4 c HN 0.262 nan 8.230 nan 0.000 0.606 5 I N 9.291 129.876 120.570 0.026 0.000 2.281 5 I HA 0.290 4.457 4.170 -0.006 0.000 0.293 5 I C -1.566 174.535 176.117 -0.027 0.000 1.085 5 I CA -2.372 58.887 61.300 -0.068 0.000 1.257 5 I CB 0.431 38.325 38.000 -0.177 0.000 1.430 5 I HN 0.605 nan 8.210 nan 0.000 0.489 6 P HA 0.337 nan 4.420 nan 0.000 0.277 6 P C -0.759 176.525 177.300 -0.026 0.000 1.240 6 P CA -0.602 62.493 63.100 -0.009 0.000 0.798 6 P CB 1.825 33.513 31.700 -0.021 0.000 0.979 7 K N 0.674 121.071 120.400 -0.005 0.000 2.498 7 K HA 0.515 4.831 4.320 -0.006 0.000 0.254 7 K C -1.172 175.372 176.600 -0.093 0.000 0.933 7 K CA -0.604 55.618 56.287 -0.108 0.000 0.806 7 K CB 1.864 34.280 32.500 -0.140 0.000 1.301 7 K HN 0.371 nan 8.250 nan 0.000 0.432 8 S N 2.484 118.052 115.700 -0.220 0.000 2.537 8 S HA 0.625 5.091 4.470 -0.006 0.000 0.301 8 S C -0.856 173.550 174.600 -0.323 0.000 1.092 8 S CA -0.550 57.588 58.200 -0.103 0.000 1.048 8 S CB 0.466 63.618 63.200 -0.080 0.000 1.053 8 S HN 0.535 nan 8.310 nan 0.000 0.501 9 F N 1.849 121.809 119.950 0.015 0.000 2.815 9 F HA 0.407 4.932 4.527 -0.005 0.000 0.323 9 F C 1.435 177.236 175.800 0.002 0.000 1.151 9 F CA 0.058 58.077 58.000 0.032 0.000 1.191 9 F CB 0.866 39.912 39.000 0.075 0.000 1.069 9 F HN 0.893 nan 8.300 nan 0.000 0.514 10 G N -0.629 108.191 108.800 0.033 0.000 2.157 10 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.239 10 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.239 10 G C -0.085 174.601 174.900 -0.357 0.000 0.982 10 G CA -0.225 44.766 45.100 -0.183 0.000 0.650 10 G HN 0.335 nan 8.290 nan 0.000 0.527 11 Y N 0.301 120.644 120.300 0.072 0.000 2.612 11 Y HA 0.508 5.054 4.550 -0.006 0.000 0.334 11 Y C 2.105 178.038 175.900 0.054 0.000 1.227 11 Y CA 0.104 58.242 58.100 0.064 0.000 1.356 11 Y CB 0.613 39.118 38.460 0.075 0.000 1.534 11 Y HN 0.234 nan 8.280 nan 0.000 0.576 12 S N -1.199 114.648 115.700 0.245 0.000 2.500 12 S HA 0.016 4.483 4.470 -0.006 0.000 0.239 12 S C 0.567 175.235 174.600 0.114 0.000 0.989 12 S CA 0.908 59.185 58.200 0.128 0.000 0.951 12 S CB -0.213 63.054 63.200 0.112 0.000 0.759 12 S HN 0.482 nan 8.310 nan 0.000 0.523 13 S N -0.714 115.097 115.700 0.185 0.000 2.672 13 S HA 0.596 5.063 4.470 -0.006 0.000 0.271 13 S C -0.863 173.846 174.600 0.182 0.000 1.171 13 S CA -0.332 57.966 58.200 0.162 0.000 0.817 13 S CB 1.035 64.392 63.200 0.262 0.000 1.150 13 S HN 0.799 nan 8.310 nan 0.000 0.478 14 V N 1.117 121.121 119.914 0.151 0.000 2.863 14 V HA 0.904 5.021 4.120 -0.006 0.000 0.307 14 V C 0.418 176.627 176.094 0.193 0.000 1.061 14 V CA -0.336 62.049 62.300 0.143 0.000 1.024 14 V CB 0.839 32.704 31.823 0.069 0.000 1.049 14 V HN 0.954 nan 8.190 nan 0.000 0.471 15 V N -0.099 119.939 119.914 0.206 0.000 2.973 15 V HA 0.666 4.782 4.120 -0.006 0.000 0.314 15 V C 0.106 176.319 176.094 0.198 0.000 1.066 15 V CA -0.603 61.832 62.300 0.225 0.000 1.021 15 V CB 1.192 33.142 31.823 0.211 0.000 1.076 15 V HN 1.079 nan 8.190 nan 0.000 0.462 16 c N 2.288 121.017 118.600 0.214 0.000 2.295 16 c HA 0.704 5.270 4.570 -0.006 0.000 0.331 16 c C 0.256 174.426 174.090 0.133 0.000 1.280 16 c CA -0.593 55.821 56.329 0.142 0.000 1.746 16 c CB 0.281 42.874 42.510 0.138 0.000 2.328 16 c HN 0.759 nan 8.230 nan 0.000 0.521 17 V N 2.904 122.878 119.914 0.100 0.000 2.439 17 V HA 0.438 4.554 4.120 -0.006 0.000 0.282 17 V C 0.168 176.168 176.094 -0.157 0.000 1.039 17 V CA -0.164 62.179 62.300 0.071 0.000 0.913 17 V CB 0.861 32.759 31.823 0.125 0.000 0.983 17 V HN 1.071 nan 8.190 nan 0.000 0.460 18 c N 4.967 123.267 118.600 -0.500 0.000 2.707 18 c HA 0.856 5.422 4.570 -0.006 0.000 0.313 18 c C 0.168 173.855 174.090 -0.672 0.000 1.209 18 c CA -0.648 55.264 56.329 -0.695 0.000 1.635 18 c CB 1.602 43.293 42.510 -1.366 0.000 2.206 18 c HN 1.108 nan 8.230 nan 0.000 0.485 19 N N 0.120 118.610 118.700 -0.350 0.000 3.587 19 N HA 0.534 5.270 4.740 -0.006 0.000 0.339 19 N C 0.035 175.520 175.510 -0.041 0.000 1.636 19 N CA -0.035 52.916 53.050 -0.165 0.000 0.788 19 N CB 0.316 38.745 38.487 -0.097 0.000 2.205 19 N HN 0.493 nan 8.380 nan 0.000 0.600 20 A N -1.244 121.581 122.820 0.009 0.000 2.072 20 A HA 0.102 4.419 4.320 -0.006 0.000 0.216 20 A C 1.544 179.152 177.584 0.040 0.000 1.156 20 A CA 1.979 54.041 52.037 0.041 0.000 0.701 20 A CB -1.094 17.927 19.000 0.036 0.000 0.816 20 A HN 0.861 nan 8.150 nan 0.000 0.458 21 T N -5.389 109.192 114.554 0.044 0.000 2.990 21 T HA 0.278 4.624 4.350 -0.006 0.000 0.249 21 T C 0.173 174.924 174.700 0.085 0.000 1.039 21 T CA 0.063 62.196 62.100 0.056 0.000 1.036 21 T CB -0.198 68.704 68.868 0.057 0.000 0.994 21 T HN 0.285 nan 8.240 nan 0.000 0.489 22 Y N 0.034 120.299 120.300 -0.058 0.000 2.477 22 Y HA 0.595 5.142 4.550 -0.005 0.000 0.347 22 Y C -1.399 174.432 175.900 -0.116 0.000 0.981 22 Y CA -1.425 56.631 58.100 -0.072 0.000 1.033 22 Y CB 2.120 40.535 38.460 -0.074 0.000 1.245 22 Y HN 0.309 nan 8.280 nan 0.000 0.455 23 c N 6.719 125.046 118.600 -0.456 0.000 3.113 23 c HA 0.275 4.841 4.570 -0.006 0.000 0.376 23 c C -1.505 172.359 174.090 -0.376 0.000 1.077 23 c CA -0.916 55.262 56.329 -0.252 0.000 1.253 23 c CB 0.475 42.905 42.510 -0.133 0.000 1.637 23 c HN 0.949 nan 8.230 nan 0.000 0.535 24 D N 3.406 123.716 120.400 -0.151 0.000 2.455 24 D HA 0.387 5.023 4.640 -0.006 0.000 0.241 24 D C -0.069 176.122 176.300 -0.181 0.000 1.138 24 D CA 0.505 54.418 54.000 -0.144 0.000 0.877 24 D CB 1.180 41.962 40.800 -0.030 0.000 1.187 24 D HN 0.884 nan 8.370 nan 0.000 0.451 25 S N 0.475 116.039 115.700 -0.226 0.000 2.625 25 S HA 0.632 5.098 4.470 -0.006 0.000 0.271 25 S C -1.145 173.318 174.600 -0.230 0.000 1.161 25 S CA -1.065 57.027 58.200 -0.179 0.000 0.820 25 S CB 0.925 64.077 63.200 -0.081 0.000 1.137 25 S HN 0.367 nan 8.310 nan 0.000 0.470 26 F N 1.343 121.325 119.950 0.054 0.000 2.432 26 F HA 0.456 4.980 4.527 -0.005 0.000 0.329 26 F C 0.889 176.725 175.800 0.060 0.000 1.076 26 F CA -0.557 57.492 58.000 0.081 0.000 1.018 26 F CB 0.951 40.005 39.000 0.089 0.000 1.201 26 F HN 0.547 nan 8.300 nan 0.000 0.489 27 D N 2.193 122.760 120.400 0.278 0.000 2.368 27 D HA 0.111 4.747 4.640 -0.006 0.000 0.240 27 D C -2.279 174.131 176.300 0.184 0.000 1.169 27 D CA -0.776 53.332 54.000 0.180 0.000 0.906 27 D CB 0.261 41.145 40.800 0.140 0.000 1.187 27 D HN 0.089 nan 8.370 nan 0.000 0.435 28 P HA 0.062 nan 4.420 nan 0.000 0.262 28 P C -2.259 175.107 177.300 0.110 0.000 1.182 28 P CA -0.629 62.531 63.100 0.100 0.000 0.761 28 P CB -0.377 31.369 31.700 0.076 0.000 0.795 29 P HA 0.067 nan 4.420 nan 0.000 0.268 29 P C -0.554 176.834 177.300 0.146 0.000 1.204 29 P CA 0.272 63.452 63.100 0.133 0.000 0.768 29 P CB 0.406 32.164 31.700 0.097 0.000 0.842 30 T N 0.095 114.740 114.554 0.152 0.000 2.916 30 T HA 0.684 5.030 4.350 -0.006 0.000 0.292 30 T C -0.025 174.766 174.700 0.152 0.000 1.064 30 T CA -0.780 61.381 62.100 0.102 0.000 1.011 30 T CB 1.034 69.879 68.868 -0.039 0.000 1.152 30 T HN 0.337 nan 8.240 nan 0.000 0.510 31 F N 0.133 120.101 119.950 0.029 0.000 2.379 31 F HA 0.764 5.288 4.527 -0.006 0.000 0.332 31 F C -2.523 173.222 175.800 -0.091 0.000 1.096 31 F CA -2.778 55.204 58.000 -0.030 0.000 1.105 31 F CB -0.221 38.688 39.000 -0.152 0.000 1.189 31 F HN 0.302 nan 8.300 nan 0.000 0.515 32 P HA 0.271 nan 4.420 nan 0.000 0.275 32 P C -0.764 176.480 177.300 -0.093 0.000 1.228 32 P CA -0.368 62.695 63.100 -0.063 0.000 0.786 32 P CB 0.953 32.698 31.700 0.076 0.000 0.927 33 A N 2.984 125.713 122.820 -0.152 0.000 2.520 33 A HA 0.104 4.420 4.320 -0.006 0.000 0.235 33 A C 0.337 177.971 177.584 0.085 0.000 1.065 33 A CA -0.298 51.703 52.037 -0.060 0.000 0.764 33 A CB -0.429 18.526 19.000 -0.074 0.000 1.002 33 A HN 0.606 nan 8.150 nan 0.000 0.502 34 L N 2.045 123.361 121.223 0.155 0.000 2.615 34 L HA 0.329 4.665 4.340 -0.006 0.000 0.284 34 L C 1.481 178.427 176.870 0.126 0.000 1.237 34 L CA 2.115 57.066 54.840 0.184 0.000 0.905 34 L CB -0.196 41.969 42.059 0.178 0.000 1.149 34 L HN 1.590 nan 8.230 nan 0.000 0.499 35 G N 2.154 111.037 108.800 0.139 0.000 2.213 35 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.236 35 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.236 35 G C 0.348 175.302 174.900 0.089 0.000 0.991 35 G CA 0.496 45.652 45.100 0.094 0.000 0.629 35 G HN 1.111 nan 8.290 nan 0.000 0.517 36 T N -0.887 113.732 114.554 0.109 0.000 2.906 36 T HA 0.793 5.139 4.350 -0.006 0.000 0.295 36 T C -0.307 174.507 174.700 0.190 0.000 1.075 36 T CA -0.251 61.886 62.100 0.060 0.000 1.005 36 T CB 2.370 71.209 68.868 -0.048 0.000 1.136 36 T HN 1.475 nan 8.240 nan 0.000 0.498 37 F N -0.000 120.003 119.950 0.089 0.000 2.556 37 F HA 0.867 5.390 4.527 -0.006 0.000 0.327 37 F C -0.247 175.629 175.800 0.127 0.000 1.059 37 F CA -1.108 56.999 58.000 0.179 0.000 0.953 37 F CB 1.430 40.527 39.000 0.161 0.000 1.227 37 F HN 0.555 nan 8.300 nan 0.000 0.478 38 S N 1.473 117.378 115.700 0.342 0.000 2.525 38 S HA 0.555 5.021 4.470 -0.006 0.000 0.290 38 S C -0.780 173.941 174.600 0.203 0.000 1.152 38 S CA -0.841 57.427 58.200 0.113 0.000 1.072 38 S CB 1.045 64.300 63.200 0.092 0.000 1.027 38 S HN 0.767 nan 8.310 nan 0.000 0.500 39 R N 2.375 122.821 120.500 -0.089 0.000 2.561 39 R HA 0.421 4.758 4.340 -0.006 0.000 0.297 39 R C -2.009 174.007 176.300 -0.474 0.000 0.969 39 R CA -0.466 55.470 56.100 -0.273 0.000 0.879 39 R CB 0.826 31.000 30.300 -0.210 0.000 1.178 39 R HN 0.611 nan 8.270 nan 0.000 0.445 40 Y N 1.783 121.874 120.300 -0.348 0.000 2.352 40 Y HA 0.295 4.841 4.550 -0.006 0.000 0.339 40 Y C -0.045 175.825 175.900 -0.049 0.000 0.992 40 Y CA -0.491 57.518 58.100 -0.152 0.000 1.100 40 Y CB 1.923 40.285 38.460 -0.165 0.000 1.192 40 Y HN 0.601 nan 8.280 nan 0.000 0.458 41 E N 1.775 122.059 120.200 0.141 0.000 2.248 41 E HA 0.713 5.059 4.350 -0.006 0.000 0.267 41 E C -1.527 175.261 176.600 0.312 0.000 0.877 41 E CA -0.650 55.841 56.400 0.153 0.000 0.759 41 E CB 1.458 31.113 29.700 -0.076 0.000 1.182 41 E HN 0.545 nan 8.360 nan 0.000 0.418 42 S N 1.834 117.758 115.700 0.372 0.000 2.538 42 S HA 0.596 5.062 4.470 -0.006 0.000 0.288 42 S C -1.044 173.742 174.600 0.310 0.000 1.108 42 S CA -0.723 57.702 58.200 0.375 0.000 0.971 42 S CB 1.796 65.336 63.200 0.566 0.000 1.041 42 S HN 0.660 nan 8.310 nan 0.000 0.483 43 T N -0.807 113.772 114.554 0.040 0.000 2.906 43 T HA 0.493 4.839 4.350 -0.006 0.000 0.295 43 T C 0.778 174.871 174.700 -1.012 0.000 1.061 43 T CA -0.955 60.948 62.100 -0.328 0.000 1.000 43 T CB 1.627 70.403 68.868 -0.153 0.000 1.103 43 T HN 0.443 nan 8.240 nan 0.000 0.486 44 R N 0.851 120.408 120.500 -1.571 0.000 2.154 44 R HA -0.143 4.193 4.340 -0.006 0.000 0.248 44 R C 2.132 178.120 176.300 -0.520 0.000 1.155 44 R CA 2.175 57.479 56.100 -1.328 0.000 0.979 44 R CB -0.635 29.012 30.300 -1.088 0.000 0.869 44 R HN 0.842 nan 8.270 nan 0.000 0.452 45 S N -2.025 113.468 115.700 -0.344 0.000 2.481 45 S HA 0.073 4.539 4.470 -0.006 0.000 0.231 45 S C 1.294 175.818 174.600 -0.126 0.000 0.996 45 S CA 0.682 58.779 58.200 -0.171 0.000 0.942 45 S CB 0.762 63.896 63.200 -0.110 0.000 0.768 45 S HN 0.545 nan 8.310 nan 0.000 0.520 46 G N 0.438 109.153 108.800 -0.141 0.000 2.559 46 G HA2 -0.086 3.871 3.960 -0.006 0.000 0.202 46 G HA3 -0.086 3.871 3.960 -0.006 0.000 0.202 46 G C -0.046 174.817 174.900 -0.061 0.000 0.992 46 G CA -0.886 44.166 45.100 -0.079 0.000 0.764 46 G HN 0.378 nan 8.290 nan 0.000 0.525 47 R N 0.769 121.237 120.500 -0.053 0.000 2.442 47 R HA 0.557 4.893 4.340 -0.006 0.000 0.291 47 R C -0.169 176.131 176.300 -0.000 0.000 1.069 47 R CA -0.028 56.062 56.100 -0.017 0.000 1.022 47 R CB 0.415 30.724 30.300 0.014 0.000 0.976 47 R HN -0.043 nan 8.270 nan 0.000 0.443 48 R N 4.464 124.938 120.500 -0.043 0.000 2.407 48 R HA 0.179 4.515 4.340 -0.006 0.000 0.298 48 R C -0.214 176.115 176.300 0.050 0.000 1.166 48 R CA -0.530 55.488 56.100 -0.137 0.000 1.006 48 R CB 1.035 31.045 30.300 -0.483 0.000 1.145 48 R HN 0.819 nan 8.270 nan 0.000 0.538 49 M N 0.434 120.185 119.600 0.251 0.000 2.175 49 M HA -0.265 4.211 4.480 -0.006 0.000 0.192 49 M C 0.039 176.609 176.300 0.450 0.000 0.473 49 M CA 1.109 56.665 55.300 0.425 0.000 0.414 49 M CB -1.115 31.831 32.600 0.575 0.000 1.069 49 M HN 0.472 nan 8.290 nan 0.000 0.933 50 E N 1.240 121.577 120.200 0.228 0.000 2.289 50 E HA 0.401 4.747 4.350 -0.006 0.000 0.278 50 E C -0.632 175.939 176.600 -0.048 0.000 1.032 50 E CA -0.684 55.773 56.400 0.095 0.000 0.854 50 E CB 0.884 30.604 29.700 0.033 0.000 1.046 50 E HN 0.356 nan 8.360 nan 0.000 0.409 51 L N 4.515 125.653 121.223 -0.142 0.000 2.305 51 L HA 0.314 4.650 4.340 -0.006 0.000 0.281 51 L C -0.617 176.096 176.870 -0.263 0.000 1.085 51 L CA 0.418 55.008 54.840 -0.417 0.000 0.813 51 L CB 0.937 42.795 42.059 -0.335 0.000 1.157 51 L HN 0.636 nan 8.230 nan 0.000 0.436 52 S N 5.537 121.055 115.700 -0.302 0.000 2.732 52 S HA 0.845 5.312 4.470 -0.006 0.000 0.293 52 S C -0.733 173.705 174.600 -0.270 0.000 1.159 52 S CA -0.943 57.123 58.200 -0.223 0.000 0.847 52 S CB 1.734 64.841 63.200 -0.156 0.000 1.169 52 S HN 0.792 nan 8.310 nan 0.000 0.501 53 M N 0.527 119.953 119.600 -0.289 0.000 2.575 53 M HA 0.738 5.214 4.480 -0.006 0.000 0.284 53 M C -1.022 174.924 176.300 -0.589 0.000 1.253 53 M CA -0.009 55.025 55.300 -0.443 0.000 0.861 53 M CB 1.526 33.944 32.600 -0.303 0.000 1.733 53 M HN 1.219 nan 8.290 nan 0.000 0.462 54 G N 2.459 110.620 108.800 -1.066 0.000 2.682 54 G HA2 0.783 4.740 3.960 -0.006 0.000 0.290 54 G HA3 0.783 4.740 3.960 -0.006 0.000 0.290 54 G C -3.369 171.237 174.900 -0.490 0.000 1.425 54 G CA -0.822 43.845 45.100 -0.723 0.000 0.807 54 G HN 0.463 nan 8.290 nan 0.000 0.482 55 P HA 0.431 nan 4.420 nan 0.000 0.281 55 P C -0.546 176.889 177.300 0.224 0.000 1.249 55 P CA -0.366 62.764 63.100 0.049 0.000 0.810 55 P CB 1.702 33.427 31.700 0.041 0.000 1.008 56 I N 2.857 123.525 120.570 0.163 0.000 2.312 56 I HA 0.112 4.278 4.170 -0.006 0.000 0.291 56 I C 1.031 177.194 176.117 0.076 0.000 1.031 56 I CA -0.416 60.938 61.300 0.090 0.000 1.293 56 I CB 0.544 38.538 38.000 -0.010 0.000 1.403 56 I HN 0.129 nan 8.210 nan 0.000 0.484 57 Q N 5.048 124.909 119.800 0.102 0.000 2.293 57 Q HA 0.272 4.608 4.340 -0.006 0.000 0.251 57 Q C 0.901 177.016 176.000 0.191 0.000 0.930 57 Q CA -0.234 55.646 55.803 0.127 0.000 0.893 57 Q CB 1.463 30.283 28.738 0.136 0.000 1.215 57 Q HN 0.816 nan 8.270 nan 0.000 0.425 58 A N 3.082 125.993 122.820 0.152 0.000 2.015 58 A HA -0.096 4.220 4.320 -0.006 0.000 0.219 58 A C 0.457 178.216 177.584 0.293 0.000 1.163 58 A CA 1.000 53.148 52.037 0.184 0.000 0.646 58 A CB 0.127 19.191 19.000 0.107 0.000 0.806 58 A HN 0.595 nan 8.150 nan 0.000 0.448 59 N N -0.734 118.070 118.700 0.172 0.000 2.284 59 N HA 0.376 5.112 4.740 -0.006 0.000 0.300 59 N C -1.398 173.935 175.510 -0.294 0.000 1.047 59 N CA -0.351 52.682 53.050 -0.028 0.000 0.821 59 N CB 1.196 39.658 38.487 -0.042 0.000 1.337 59 N HN 0.428 nan 8.380 nan 0.000 0.482 60 H N 0.532 119.087 119.070 -0.859 0.000 2.782 60 H HA 0.514 5.066 4.556 -0.006 0.000 0.347 60 H C -1.278 173.754 175.328 -0.494 0.000 1.038 60 H CA -0.477 55.072 56.048 -0.831 0.000 1.255 60 H CB 1.163 30.066 29.762 -1.431 0.000 1.623 60 H HN 0.618 nan 8.280 nan 0.000 0.525 61 T N 1.847 115.925 114.554 -0.793 0.000 2.916 61 T HA 0.764 5.111 4.350 -0.006 0.000 0.292 61 T C 0.242 174.453 174.700 -0.815 0.000 1.055 61 T CA -0.378 61.292 62.100 -0.718 0.000 1.009 61 T CB 2.385 71.050 68.868 -0.337 0.000 1.118 61 T HN 0.930 nan 8.240 nan 0.000 0.497 62 G N 0.260 108.738 108.800 -0.536 0.000 2.369 62 G HA2 0.370 4.326 3.960 -0.006 0.000 0.307 62 G HA3 0.370 4.326 3.960 -0.006 0.000 0.307 62 G C -0.244 174.575 174.900 -0.134 0.000 1.327 62 G CA -0.098 44.837 45.100 -0.275 0.000 0.963 62 G HN 1.462 nan 8.290 nan 0.000 0.590 63 T N -1.990 112.544 114.554 -0.033 0.000 3.487 63 T HA 0.622 4.968 4.350 -0.006 0.000 0.287 63 T C 0.935 175.658 174.700 0.037 0.000 1.004 63 T CA 0.882 62.988 62.100 0.009 0.000 0.977 63 T CB 0.511 69.373 68.868 -0.010 0.000 1.180 63 T HN 1.671 nan 8.240 nan 0.000 0.490 64 G N 1.334 110.179 108.800 0.074 0.000 2.599 64 G HA2 0.520 4.476 3.960 -0.006 0.000 0.264 64 G HA3 0.520 4.476 3.960 -0.006 0.000 0.264 64 G C -0.136 174.793 174.900 0.048 0.000 1.200 64 G CA -0.896 44.239 45.100 0.058 0.000 0.896 64 G HN 0.510 nan 8.290 nan 0.000 0.536 65 L N -0.096 121.138 121.223 0.017 0.000 2.578 65 L HA 0.309 4.646 4.340 -0.006 0.000 0.279 65 L C -0.158 176.701 176.870 -0.018 0.000 1.227 65 L CA 0.149 54.992 54.840 0.004 0.000 0.900 65 L CB 0.450 42.505 42.059 -0.006 0.000 1.144 65 L HN 0.386 nan 8.230 nan 0.000 0.496 66 L N 6.273 127.491 121.223 -0.008 0.000 2.381 66 L HA 0.568 4.904 4.340 -0.006 0.000 0.274 66 L C -1.460 175.398 176.870 -0.020 0.000 0.988 66 L CA -0.349 54.471 54.840 -0.034 0.000 0.824 66 L CB 1.459 43.521 42.059 0.006 0.000 1.263 66 L HN 0.539 nan 8.230 nan 0.000 0.410 67 L N 4.947 126.142 121.223 -0.046 0.000 2.265 67 L HA 0.514 4.850 4.340 -0.006 0.000 0.289 67 L C -0.277 176.579 176.870 -0.024 0.000 1.033 67 L CA -0.455 54.370 54.840 -0.024 0.000 0.814 67 L CB 1.417 43.462 42.059 -0.024 0.000 1.203 67 L HN 0.606 nan 8.230 nan 0.000 0.423 68 T N 3.917 118.472 114.554 0.003 0.000 2.749 68 T HA 0.339 4.685 4.350 -0.006 0.000 0.287 68 T C -0.079 174.636 174.700 0.024 0.000 0.970 68 T CA -0.486 61.614 62.100 -0.001 0.000 0.980 68 T CB 1.551 70.426 68.868 0.012 0.000 0.924 68 T HN 0.217 nan 8.240 nan 0.000 0.456 69 L N 4.010 125.253 121.223 0.033 0.000 2.499 69 L HA 0.143 4.479 4.340 -0.006 0.000 0.273 69 L C 0.258 177.156 176.870 0.046 0.000 1.195 69 L CA 0.695 55.578 54.840 0.071 0.000 0.882 69 L CB 0.280 42.419 42.059 0.132 0.000 1.133 69 L HN 0.632 nan 8.230 nan 0.000 0.483 70 Q N 7.100 126.932 119.800 0.053 0.000 2.644 70 Q HA 0.267 4.604 4.340 -0.006 0.000 0.245 70 Q C -1.719 174.291 176.000 0.016 0.000 1.064 70 Q CA -1.544 54.280 55.803 0.034 0.000 0.860 70 Q CB 0.960 29.724 28.738 0.044 0.000 1.145 70 Q HN 0.523 nan 8.270 nan 0.000 0.515 71 P HA -0.152 nan 4.420 nan 0.000 0.225 71 P C 0.499 177.774 177.300 -0.041 0.000 1.148 71 P CA 1.024 64.117 63.100 -0.012 0.000 0.779 71 P CB 0.577 32.272 31.700 -0.007 0.000 0.780 72 E N -0.344 119.830 120.200 -0.045 0.000 2.435 72 E HA 0.013 4.360 4.350 -0.006 0.000 0.195 72 E C 0.866 177.395 176.600 -0.119 0.000 1.029 72 E CA 0.424 56.785 56.400 -0.065 0.000 0.865 72 E CB -0.311 29.362 29.700 -0.045 0.000 0.833 72 E HN 0.460 nan 8.360 nan 0.000 0.510 73 Q N 1.652 121.362 119.800 -0.149 0.000 2.490 73 Q HA 0.103 4.439 4.340 -0.006 0.000 0.226 73 Q C -0.583 175.089 176.000 -0.546 0.000 1.132 73 Q CA -0.263 55.350 55.803 -0.317 0.000 0.928 73 Q CB 0.589 29.204 28.738 -0.206 0.000 1.299 73 Q HN -0.240 nan 8.270 nan 0.000 0.528 74 K N 2.675 122.767 120.400 -0.512 0.000 2.234 74 K HA 0.320 4.636 4.320 -0.006 0.000 0.282 74 K C -0.361 175.861 176.600 -0.629 0.000 1.039 74 K CA 0.211 56.256 56.287 -0.404 0.000 0.928 74 K CB 0.538 32.926 32.500 -0.187 0.000 1.039 74 K HN 0.279 nan 8.250 nan 0.000 0.470 75 F N 0.166 120.129 119.950 0.021 0.000 3.084 75 F HA 0.185 4.708 4.527 -0.006 0.000 0.232 75 F C 1.125 176.955 175.800 0.049 0.000 1.511 75 F CA -0.862 57.158 58.000 0.032 0.000 0.942 75 F CB -0.224 38.761 39.000 -0.024 0.000 1.935 75 F HN 0.310 nan 8.300 nan 0.000 0.403 76 Q N 2.426 122.397 119.800 0.285 0.000 2.392 76 Q HA 0.158 4.494 4.340 -0.006 0.000 0.262 76 Q C -1.155 174.927 176.000 0.137 0.000 1.003 76 Q CA -0.017 55.896 55.803 0.184 0.000 0.888 76 Q CB 0.747 29.582 28.738 0.161 0.000 1.260 76 Q HN 0.468 nan 8.270 nan 0.000 0.435 77 K N 1.527 121.994 120.400 0.113 0.000 2.218 77 K HA 0.335 4.651 4.320 -0.006 0.000 0.276 77 K C -0.446 176.200 176.600 0.077 0.000 1.022 77 K CA -0.668 55.672 56.287 0.087 0.000 0.946 77 K CB 1.346 33.889 32.500 0.071 0.000 1.000 77 K HN 0.434 nan 8.250 nan 0.000 0.468 78 V N 3.412 123.362 119.914 0.060 0.000 2.546 78 V HA 0.009 4.125 4.120 -0.006 0.000 0.284 78 V C 1.260 177.340 176.094 -0.024 0.000 1.050 78 V CA -0.017 62.297 62.300 0.025 0.000 0.981 78 V CB 1.298 33.159 31.823 0.063 0.000 0.990 78 V HN 0.764 nan 8.190 nan 0.000 0.474 79 K N 3.392 123.754 120.400 -0.064 0.000 2.063 79 K HA 0.418 4.734 4.320 -0.006 0.000 0.204 79 K C 0.704 177.169 176.600 -0.226 0.000 1.039 79 K CA 1.416 57.614 56.287 -0.149 0.000 0.957 79 K CB -0.010 32.406 32.500 -0.139 0.000 0.764 79 K HN 0.968 nan 8.250 nan 0.000 0.447 80 G N -1.955 106.654 108.800 -0.319 0.000 2.398 80 G HA2 0.264 4.220 3.960 -0.006 0.000 0.251 80 G HA3 0.264 4.220 3.960 -0.006 0.000 0.251 80 G C -1.537 172.875 174.900 -0.813 0.000 1.277 80 G CA -0.772 44.068 45.100 -0.433 0.000 0.927 80 G HN 0.039 nan 8.290 nan 0.000 0.477 81 F N -0.132 119.771 119.950 -0.079 0.000 2.608 81 F HA 0.757 5.281 4.527 -0.006 0.000 0.309 81 F C 0.671 176.195 175.800 -0.461 0.000 1.103 81 F CA 0.475 58.369 58.000 -0.175 0.000 0.954 81 F CB 2.383 41.320 39.000 -0.105 0.000 1.267 81 F HN 1.249 nan 8.300 nan 0.000 0.444 82 G N 0.359 108.840 108.800 -0.532 0.000 2.450 82 G HA2 0.614 4.570 3.960 -0.006 0.000 0.273 82 G HA3 0.614 4.570 3.960 -0.006 0.000 0.273 82 G C -1.332 173.164 174.900 -0.673 0.000 1.221 82 G CA -0.035 44.410 45.100 -1.092 0.000 0.900 82 G HN 1.038 nan 8.290 nan 0.000 0.483 83 G N -1.607 107.007 108.800 -0.310 0.000 2.788 83 G HA2 0.776 4.732 3.960 -0.006 0.000 0.293 83 G HA3 0.776 4.732 3.960 -0.006 0.000 0.293 83 G C -1.129 173.798 174.900 0.045 0.000 1.392 83 G CA 0.391 45.446 45.100 -0.075 0.000 0.810 83 G HN 1.692 nan 8.290 nan 0.000 0.508 84 A N -0.065 122.798 122.820 0.071 0.000 2.271 84 A HA 0.601 4.917 4.320 -0.006 0.000 0.317 84 A C -0.079 177.499 177.584 -0.009 0.000 1.245 84 A CA -0.608 51.495 52.037 0.111 0.000 0.857 84 A CB 1.083 20.248 19.000 0.275 0.000 1.175 84 A HN 0.612 nan 8.150 nan 0.000 0.512 85 M N 4.256 123.893 119.600 0.061 0.000 3.436 85 M HA 0.157 4.633 4.480 -0.006 0.000 0.240 85 M C 0.850 177.157 176.300 0.012 0.000 1.469 85 M CA -0.065 55.258 55.300 0.039 0.000 1.622 85 M CB -1.117 31.537 32.600 0.091 0.000 1.098 85 M HN 0.783 nan 8.290 nan 0.000 0.568 86 T N -1.641 112.840 114.554 -0.122 0.000 2.754 86 T HA 0.253 4.599 4.350 -0.006 0.000 0.286 86 T C 0.861 175.526 174.700 -0.058 0.000 0.997 86 T CA -0.625 61.380 62.100 -0.159 0.000 0.982 86 T CB 0.690 69.287 68.868 -0.452 0.000 1.027 86 T HN 0.456 nan 8.240 nan 0.000 0.529 87 D N 0.494 120.884 120.400 -0.017 0.000 2.117 87 D HA -0.010 4.626 4.640 -0.006 0.000 0.198 87 D C 2.397 178.715 176.300 0.030 0.000 0.982 87 D CA 1.606 55.631 54.000 0.042 0.000 0.828 87 D CB -0.885 39.966 40.800 0.086 0.000 0.967 87 D HN 0.712 nan 8.370 nan 0.000 0.464 88 A N 1.273 124.113 122.820 0.034 0.000 1.865 88 A HA -0.132 4.185 4.320 -0.006 0.000 0.217 88 A C 2.344 179.928 177.584 -0.001 0.000 1.191 88 A CA 2.616 54.690 52.037 0.062 0.000 0.623 88 A CB -0.889 18.230 19.000 0.199 0.000 0.826 88 A HN 0.247 nan 8.150 nan 0.000 0.444 89 A N -0.321 122.454 122.820 -0.075 0.000 1.877 89 A HA 0.145 4.461 4.320 -0.006 0.000 0.216 89 A C 2.518 180.091 177.584 -0.019 0.000 1.186 89 A CA 2.284 54.281 52.037 -0.067 0.000 0.620 89 A CB -1.073 17.863 19.000 -0.108 0.000 0.822 89 A HN 1.153 nan 8.150 nan 0.000 0.443 90 A N -0.722 122.094 122.820 -0.007 0.000 1.969 90 A HA 0.045 4.361 4.320 -0.006 0.000 0.218 90 A C 2.152 179.742 177.584 0.009 0.000 1.169 90 A CA 1.575 53.618 52.037 0.010 0.000 0.635 90 A CB -0.528 18.485 19.000 0.023 0.000 0.810 90 A HN 0.752 nan 8.150 nan 0.000 0.445 91 L N -0.118 121.113 121.223 0.014 0.000 2.044 91 L HA -0.095 4.241 4.340 -0.006 0.000 0.205 91 L C 1.913 178.790 176.870 0.012 0.000 1.075 91 L CA 1.997 56.847 54.840 0.017 0.000 0.747 91 L CB -0.498 41.578 42.059 0.029 0.000 0.903 91 L HN 0.276 nan 8.230 nan 0.000 0.435 92 N N 0.270 118.975 118.700 0.010 0.000 2.084 92 N HA -0.202 4.534 4.740 -0.006 0.000 0.190 92 N C 1.973 177.474 175.510 -0.014 0.000 1.030 92 N CA 1.963 55.014 53.050 0.002 0.000 0.849 92 N CB -0.468 38.020 38.487 0.002 0.000 1.012 92 N HN 0.619 nan 8.380 nan 0.000 0.423 93 I N 0.301 120.857 120.570 -0.024 0.000 2.361 93 I HA -0.147 4.020 4.170 -0.006 0.000 0.251 93 I C 1.702 177.807 176.117 -0.021 0.000 1.133 93 I CA 1.316 62.590 61.300 -0.043 0.000 1.413 93 I CB -0.121 37.849 38.000 -0.049 0.000 1.073 93 I HN -0.009 nan 8.210 nan 0.000 0.424 94 L N 0.703 121.923 121.223 -0.005 0.000 2.478 94 L HA 0.135 4.471 4.340 -0.006 0.000 0.223 94 L C 2.493 179.367 176.870 0.005 0.000 1.140 94 L CA 0.666 55.507 54.840 0.001 0.000 0.842 94 L CB -0.527 41.535 42.059 0.004 0.000 0.953 94 L HN 0.369 nan 8.230 nan 0.000 0.452 95 A N -0.384 122.440 122.820 0.006 0.000 2.208 95 A HA 0.175 4.491 4.320 -0.006 0.000 0.209 95 A C 1.056 178.649 177.584 0.015 0.000 1.161 95 A CA 0.134 52.177 52.037 0.011 0.000 0.782 95 A CB -0.190 18.817 19.000 0.012 0.000 0.816 95 A HN 0.232 nan 8.150 nan 0.000 0.477 96 L N 0.442 121.674 121.223 0.016 0.000 2.468 96 L HA 0.265 4.601 4.340 -0.006 0.000 0.254 96 L C 1.073 177.960 176.870 0.029 0.000 1.171 96 L CA -0.510 54.348 54.840 0.031 0.000 0.809 96 L CB 1.037 43.122 42.059 0.044 0.000 1.155 96 L HN 0.344 nan 8.230 nan 0.000 0.473 97 S N -0.133 115.589 115.700 0.036 0.000 2.585 97 S HA 0.206 4.672 4.470 -0.006 0.000 0.273 97 S C -1.955 172.665 174.600 0.033 0.000 1.339 97 S CA -1.103 57.115 58.200 0.031 0.000 1.028 97 S CB 0.962 64.179 63.200 0.029 0.000 0.906 97 S HN 0.382 nan 8.310 nan 0.000 0.528 98 P HA -0.104 nan 4.420 nan 0.000 0.217 98 P C -1.528 175.793 177.300 0.035 0.000 1.158 98 P CA 1.681 64.797 63.100 0.026 0.000 0.887 98 P CB -1.297 30.415 31.700 0.020 0.000 0.792 99 P HA -0.139 nan 4.420 nan 0.000 0.215 99 P C 1.454 178.797 177.300 0.072 0.000 1.153 99 P CA 2.076 65.204 63.100 0.046 0.000 0.853 99 P CB -0.644 31.079 31.700 0.038 0.000 0.788 100 A N -0.529 122.346 122.820 0.093 0.000 1.930 100 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 100 A C 2.222 179.897 177.584 0.151 0.000 1.175 100 A CA 1.373 53.517 52.037 0.178 0.000 0.627 100 A CB -1.247 17.864 19.000 0.186 0.000 0.815 100 A HN 0.162 nan 8.150 nan 0.000 0.443 101 Q N -0.020 119.815 119.800 0.059 0.000 2.112 101 Q HA -0.201 4.135 4.340 -0.006 0.000 0.206 101 Q C 1.695 177.703 176.000 0.014 0.000 0.987 101 Q CA 1.647 57.452 55.803 0.003 0.000 0.858 101 Q CB -0.247 28.497 28.738 0.011 0.000 0.905 101 Q HN 0.631 nan 8.270 nan 0.000 0.420 102 N N 0.220 118.947 118.700 0.045 0.000 2.309 102 N HA -0.089 4.647 4.740 -0.006 0.000 0.182 102 N C 1.694 177.245 175.510 0.069 0.000 1.018 102 N CA 0.909 53.992 53.050 0.055 0.000 0.876 102 N CB -0.017 38.499 38.487 0.049 0.000 0.972 102 N HN 0.261 nan 8.380 nan 0.000 0.434 103 L N 0.297 121.578 121.223 0.097 0.000 2.131 103 L HA 0.024 4.360 4.340 -0.006 0.000 0.206 103 L C 2.320 179.273 176.870 0.138 0.000 1.087 103 L CA 0.328 55.254 54.840 0.144 0.000 0.767 103 L CB -0.248 41.947 42.059 0.226 0.000 0.917 103 L HN 0.099 nan 8.230 nan 0.000 0.441 104 L N -0.170 121.021 121.223 -0.054 0.000 2.027 104 L HA -0.206 4.131 4.340 -0.006 0.000 0.206 104 L C 2.389 179.164 176.870 -0.158 0.000 1.074 104 L CA 1.422 55.955 54.840 -0.512 0.000 0.745 104 L CB -0.033 41.440 42.059 -0.976 0.000 0.898 104 L HN 0.180 nan 8.230 nan 0.000 0.433 105 L N -0.632 120.610 121.223 0.031 0.000 2.217 105 L HA -0.175 4.161 4.340 -0.006 0.000 0.211 105 L C 2.487 179.512 176.870 0.257 0.000 1.107 105 L CA 0.971 55.965 54.840 0.256 0.000 0.783 105 L CB -0.379 41.832 42.059 0.254 0.000 0.919 105 L HN 0.193 nan 8.230 nan 0.000 0.442 106 K N -0.399 120.083 120.400 0.135 0.000 2.097 106 K HA -0.086 4.230 4.320 -0.006 0.000 0.205 106 K C 2.349 178.997 176.600 0.080 0.000 1.050 106 K CA 1.094 57.454 56.287 0.121 0.000 0.938 106 K CB -0.013 32.540 32.500 0.088 0.000 0.718 106 K HN 0.078 nan 8.250 nan 0.000 0.442 107 S N 0.036 115.746 115.700 0.017 0.000 2.365 107 S HA -0.187 4.279 4.470 -0.006 0.000 0.225 107 S C 1.713 176.289 174.600 -0.039 0.000 1.039 107 S CA 1.436 59.624 58.200 -0.020 0.000 1.033 107 S CB -0.286 62.768 63.200 -0.244 0.000 0.887 107 S HN 0.345 nan 8.310 nan 0.000 0.447 108 Y N -1.172 118.992 120.300 -0.226 0.000 2.231 108 Y HA 0.063 4.609 4.550 -0.006 0.000 0.294 108 Y C 1.664 177.069 175.900 -0.826 0.000 1.120 108 Y CA 0.774 58.367 58.100 -0.845 0.000 1.141 108 Y CB 0.032 37.772 38.460 -1.200 0.000 1.022 108 Y HN 0.222 nan 8.280 nan 0.000 0.523 109 F N -2.039 117.978 119.950 0.111 0.000 2.724 109 F HA 0.168 4.691 4.527 -0.006 0.000 0.306 109 F C 1.153 176.992 175.800 0.064 0.000 1.100 109 F CA -0.279 57.783 58.000 0.104 0.000 1.255 109 F CB 0.299 39.365 39.000 0.110 0.000 1.072 109 F HN -0.280 nan 8.300 nan 0.000 0.589 110 S N 0.306 116.116 115.700 0.182 0.000 2.601 110 S HA 0.095 4.562 4.470 -0.006 0.000 0.271 110 S C 1.146 175.786 174.600 0.066 0.000 1.305 110 S CA -0.330 57.946 58.200 0.126 0.000 1.022 110 S CB 1.340 64.610 63.200 0.117 0.000 0.940 110 S HN 0.241 nan 8.310 nan 0.000 0.525 111 E N 0.936 121.165 120.200 0.048 0.000 2.338 111 E HA -0.049 4.297 4.350 -0.006 0.000 0.197 111 E C 1.142 177.757 176.600 0.026 0.000 1.007 111 E CA 0.902 57.301 56.400 -0.001 0.000 0.849 111 E CB 0.099 29.806 29.700 0.010 0.000 0.774 111 E HN 0.582 nan 8.360 nan 0.000 0.506 112 E N -0.825 119.435 120.200 0.100 0.000 2.502 112 E HA 0.091 4.438 4.350 -0.006 0.000 0.194 112 E C 1.000 177.791 176.600 0.318 0.000 1.062 112 E CA 0.530 57.050 56.400 0.199 0.000 0.867 112 E CB 0.234 30.018 29.700 0.140 0.000 0.888 112 E HN 0.252 nan 8.360 nan 0.000 0.510 113 G N 1.364 110.286 108.800 0.204 0.000 3.310 113 G HA2 0.409 4.365 3.960 -0.006 0.000 0.176 113 G HA3 0.409 4.365 3.960 -0.006 0.000 0.176 113 G C 0.684 175.620 174.900 0.060 0.000 1.307 113 G CA -0.273 44.962 45.100 0.226 0.000 0.935 113 G HN 0.188 nan 8.290 nan 0.000 0.628 114 I N -2.516 117.979 120.570 -0.125 0.000 3.936 114 I HA 0.523 4.690 4.170 -0.006 0.000 0.330 114 I C 1.092 177.052 176.117 -0.262 0.000 1.509 114 I CA 0.213 61.318 61.300 -0.325 0.000 1.126 114 I CB 0.567 38.257 38.000 -0.516 0.000 1.115 114 I HN 0.785 nan 8.210 nan 0.000 0.424 115 G N 1.305 110.016 108.800 -0.149 0.000 2.249 115 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.273 115 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.273 115 G C 0.038 175.027 174.900 0.148 0.000 1.036 115 G CA -0.012 45.071 45.100 -0.029 0.000 0.824 115 G HN 0.665 nan 8.290 nan 0.000 0.504 116 Y N 0.301 120.561 120.300 -0.068 0.000 2.811 116 Y HA 0.042 4.589 4.550 -0.006 0.000 0.334 116 Y C 1.630 177.632 175.900 0.171 0.000 1.247 116 Y CA 0.522 58.620 58.100 -0.004 0.000 1.526 116 Y CB 0.532 38.824 38.460 -0.280 0.000 1.284 116 Y HN 0.480 nan 8.280 nan 0.000 0.586 117 N N 2.466 121.295 118.700 0.216 0.000 2.232 117 N HA 0.143 4.879 4.740 -0.006 0.000 0.240 117 N C -1.123 174.411 175.510 0.041 0.000 1.307 117 N CA 0.155 53.287 53.050 0.136 0.000 0.859 117 N CB 0.438 38.956 38.487 0.052 0.000 1.260 117 N HN 0.277 nan 8.380 nan 0.000 0.501 118 I N 1.327 121.925 120.570 0.048 0.000 2.545 118 I HA 0.505 4.671 4.170 -0.006 0.000 0.292 118 I C -0.560 175.626 176.117 0.115 0.000 1.040 118 I CA -0.705 60.616 61.300 0.034 0.000 1.068 118 I CB 2.253 40.263 38.000 0.017 0.000 1.251 118 I HN -0.097 nan 8.210 nan 0.000 0.424 119 I N 4.801 125.455 120.570 0.139 0.000 2.478 119 I HA 0.370 4.536 4.170 -0.006 0.000 0.287 119 I C -0.043 176.193 176.117 0.197 0.000 1.042 119 I CA -0.676 60.722 61.300 0.163 0.000 1.067 119 I CB 2.429 40.501 38.000 0.120 0.000 1.233 119 I HN 0.519 nan 8.210 nan 0.000 0.431 120 R N 5.520 126.155 120.500 0.224 0.000 2.234 120 R HA 0.540 4.876 4.340 -0.006 0.000 0.324 120 R C -1.335 175.147 176.300 0.304 0.000 1.054 120 R CA -0.288 55.988 56.100 0.293 0.000 0.912 120 R CB 1.011 31.497 30.300 0.310 0.000 1.030 120 R HN 0.442 nan 8.270 nan 0.000 0.455 121 V N 7.979 128.104 119.914 0.352 0.000 2.334 121 V HA 0.330 4.447 4.120 -0.006 0.000 0.281 121 V C -2.124 174.150 176.094 0.300 0.000 1.016 121 V CA -2.271 60.233 62.300 0.340 0.000 0.832 121 V CB 1.433 33.528 31.823 0.455 0.000 0.999 121 V HN 0.834 nan 8.190 nan 0.000 0.439 122 P HA 0.188 nan 4.420 nan 0.000 0.268 122 P C -0.303 177.073 177.300 0.127 0.000 1.204 122 P CA 0.048 63.281 63.100 0.222 0.000 0.768 122 P CB 0.363 32.038 31.700 -0.042 0.000 0.842 123 M N 3.275 122.871 119.600 -0.007 0.000 2.319 123 M HA 0.430 4.906 4.480 -0.006 0.000 0.343 123 M C 0.746 176.971 176.300 -0.125 0.000 1.364 123 M CA 0.223 55.444 55.300 -0.132 0.000 1.292 123 M CB -0.588 31.705 32.600 -0.512 0.000 1.432 123 M HN 0.581 nan 8.290 nan 0.000 0.448 124 A N 1.683 124.360 122.820 -0.238 0.000 5.950 124 A HA -0.158 4.158 4.320 -0.006 0.000 0.259 124 A C 0.331 177.655 177.584 -0.434 0.000 2.176 124 A CA 0.352 52.107 52.037 -0.470 0.000 0.709 124 A CB -1.763 16.757 19.000 -0.800 0.000 1.054 124 A HN 0.902 nan 8.150 nan 0.000 0.357 125 S N -0.348 114.835 115.700 -0.862 0.000 2.617 125 S HA 0.629 5.095 4.470 -0.006 0.000 0.269 125 S C 0.599 174.935 174.600 -0.440 0.000 1.292 125 S CA 0.141 57.922 58.200 -0.698 0.000 1.010 125 S CB 0.690 63.317 63.200 -0.955 0.000 0.944 125 S HN 2.480 nan 8.310 nan 0.000 0.536 126 C N 0.085 119.124 119.300 -0.435 0.000 3.327 126 C HA 0.651 5.107 4.460 -0.006 0.000 0.366 126 C C 1.499 176.453 174.990 -0.059 0.000 2.438 126 C CA 0.034 58.767 59.018 -0.474 0.000 1.438 126 C CB 0.374 27.299 27.740 -1.358 0.000 2.876 126 C HN 0.871 nan 8.230 nan 0.000 0.483 127 D N 0.743 121.015 120.400 -0.213 0.000 2.178 127 D HA -0.128 4.508 4.640 -0.006 0.000 0.201 127 D C 0.601 176.639 176.300 -0.437 0.000 0.980 127 D CA 1.149 54.874 54.000 -0.457 0.000 0.842 127 D CB -0.581 39.410 40.800 -1.348 0.000 0.948 127 D HN 0.564 nan 8.370 nan 0.000 0.472 128 F N 1.206 121.059 119.950 -0.163 0.000 2.666 128 F HA 0.336 4.859 4.527 -0.007 0.000 0.362 128 F C 0.404 176.140 175.800 -0.107 0.000 1.190 128 F CA 0.052 57.957 58.000 -0.159 0.000 1.328 128 F CB -0.122 38.683 39.000 -0.326 0.000 1.682 128 F HN -0.229 nan 8.300 nan 0.000 0.623 129 S N 0.396 116.117 115.700 0.035 0.000 2.607 129 S HA 0.505 4.972 4.470 -0.006 0.000 0.273 129 S C 0.429 175.090 174.600 0.102 0.000 1.148 129 S CA -0.734 57.498 58.200 0.053 0.000 0.833 129 S CB 1.682 64.851 63.200 -0.052 0.000 1.130 129 S HN 0.383 nan 8.310 nan 0.000 0.470 130 I N -0.664 119.950 120.570 0.074 0.000 3.974 130 I HA 0.503 4.670 4.170 -0.006 0.000 0.334 130 I C 0.085 176.209 176.117 0.012 0.000 1.437 130 I CA -0.372 60.977 61.300 0.082 0.000 1.113 130 I CB -0.171 37.872 38.000 0.073 0.000 1.063 130 I HN 0.543 nan 8.210 nan 0.000 0.400 131 R N -0.282 120.157 120.500 -0.101 0.000 2.835 131 R HA 0.404 4.740 4.340 -0.006 0.000 0.271 131 R C -0.359 175.650 176.300 -0.486 0.000 1.013 131 R CA -0.163 55.789 56.100 -0.247 0.000 0.876 131 R CB 0.139 30.406 30.300 -0.056 0.000 1.348 131 R HN -0.010 nan 8.270 nan 0.000 0.453 132 T N -2.465 111.784 114.554 -0.508 0.000 3.266 132 T HA 0.218 4.564 4.350 -0.006 0.000 0.278 132 T C 0.225 174.684 174.700 -0.403 0.000 1.010 132 T CA -0.650 61.070 62.100 -0.633 0.000 0.909 132 T CB -0.811 67.574 68.868 -0.804 0.000 1.122 132 T HN 0.462 nan 8.240 nan 0.000 0.536 133 Y N 1.423 121.589 120.300 -0.223 0.000 2.641 133 Y HA 0.437 4.983 4.550 -0.006 0.000 0.351 133 Y C 0.630 176.438 175.900 -0.152 0.000 1.269 133 Y CA -0.345 57.667 58.100 -0.147 0.000 1.485 133 Y CB -0.114 38.283 38.460 -0.105 0.000 1.364 133 Y HN 0.264 nan 8.280 nan 0.000 0.651 134 T N -2.071 112.499 114.554 0.028 0.000 2.858 134 T HA 0.360 4.706 4.350 -0.006 0.000 0.285 134 T C -0.091 174.690 174.700 0.134 0.000 1.052 134 T CA -0.810 61.270 62.100 -0.033 0.000 1.009 134 T CB 0.587 69.461 68.868 0.010 0.000 1.241 134 T HN 0.734 nan 8.240 nan 0.000 0.542 135 Y N -0.094 120.312 120.300 0.177 0.000 2.546 135 Y HA 0.451 4.997 4.550 -0.006 0.000 0.287 135 Y C 1.631 177.382 175.900 -0.249 0.000 1.158 135 Y CA -0.205 57.736 58.100 -0.266 0.000 1.307 135 Y CB 0.337 38.203 38.460 -0.990 0.000 1.036 135 Y HN 0.761 nan 8.280 nan 0.000 0.532 136 A N -0.190 122.806 122.820 0.293 0.000 3.317 136 A HA 0.251 4.567 4.320 -0.006 0.000 0.307 136 A C -0.216 177.657 177.584 0.482 0.000 1.003 136 A CA -0.489 51.795 52.037 0.411 0.000 0.882 136 A CB -0.176 19.230 19.000 0.676 0.000 1.136 136 A HN 0.139 nan 8.150 nan 0.000 0.488 137 D N 0.460 121.048 120.400 0.313 0.000 2.355 137 D HA -0.001 4.636 4.640 -0.006 0.000 0.218 137 D C 0.265 176.725 176.300 0.268 0.000 1.004 137 D CA 0.835 55.017 54.000 0.303 0.000 0.880 137 D CB 0.288 41.190 40.800 0.169 0.000 0.911 137 D HN 0.396 nan 8.370 nan 0.000 0.528 138 T N 3.735 118.402 114.554 0.188 0.000 2.765 138 T HA 0.124 4.470 4.350 -0.006 0.000 0.284 138 T C -2.373 172.150 174.700 -0.294 0.000 0.946 138 T CA -1.030 61.073 62.100 0.005 0.000 1.185 138 T CB 0.990 69.854 68.868 -0.007 0.000 0.887 138 T HN -0.035 nan 8.240 nan 0.000 0.532 139 P HA 0.082 nan 4.420 nan 0.000 0.266 139 P C 0.244 176.881 177.300 -1.105 0.000 1.195 139 P CA 0.127 62.780 63.100 -0.745 0.000 0.768 139 P CB 0.271 31.839 31.700 -0.220 0.000 0.838 140 D N -0.214 119.130 120.400 -1.759 0.000 2.882 140 D HA -0.209 4.428 4.640 -0.006 0.000 0.229 140 D C 0.043 175.541 176.300 -1.336 0.000 1.167 140 D CA 1.063 54.171 54.000 -1.486 0.000 0.759 140 D CB -1.742 38.810 40.800 -0.413 0.000 1.088 140 D HN 0.464 nan 8.370 nan 0.000 0.425 141 D N -0.675 118.801 120.400 -1.540 0.000 2.745 141 D HA 0.046 4.683 4.640 -0.006 0.000 0.229 141 D C 1.003 177.162 176.300 -0.234 0.000 1.088 141 D CA -0.150 53.510 54.000 -0.567 0.000 1.054 141 D CB -0.884 39.782 40.800 -0.223 0.000 1.132 141 D HN 0.208 nan 8.370 nan 0.000 0.464 142 F N 0.060 120.004 119.950 -0.010 0.000 2.333 142 F HA -0.106 4.417 4.527 -0.006 0.000 0.300 142 F C 2.370 178.315 175.800 0.241 0.000 1.083 142 F CA 0.606 58.758 58.000 0.253 0.000 1.395 142 F CB 0.052 39.145 39.000 0.155 0.000 1.056 142 F HN 0.230 nan 8.300 nan 0.000 0.529 143 Q N 0.130 120.128 119.800 0.330 0.000 2.451 143 Q HA 0.088 4.425 4.340 -0.006 0.000 0.206 143 Q C 0.988 177.153 176.000 0.276 0.000 0.947 143 Q CA 0.247 56.209 55.803 0.264 0.000 0.937 143 Q CB 0.042 28.901 28.738 0.201 0.000 1.025 143 Q HN 0.499 nan 8.270 nan 0.000 0.511 144 L N 0.903 122.325 121.223 0.331 0.000 3.660 144 L HA -0.296 4.040 4.340 -0.006 0.000 0.440 144 L C 1.098 178.144 176.870 0.294 0.000 1.262 144 L CA 0.285 55.348 54.840 0.370 0.000 0.837 144 L CB -1.753 40.537 42.059 0.384 0.000 1.689 144 L HN 0.326 nan 8.230 nan 0.000 0.890 145 H N 0.668 119.840 119.070 0.169 0.000 2.395 145 H HA 0.019 4.571 4.556 -0.006 0.000 0.299 145 H C 1.530 176.940 175.328 0.138 0.000 1.070 145 H CA 1.984 58.106 56.048 0.124 0.000 1.356 145 H CB 0.314 30.123 29.762 0.079 0.000 1.401 145 H HN 0.489 nan 8.280 nan 0.000 0.524 146 N N 0.397 119.207 118.700 0.182 0.000 2.378 146 N HA -0.020 4.716 4.740 -0.006 0.000 0.243 146 N C -0.854 174.759 175.510 0.172 0.000 1.137 146 N CA -0.124 52.999 53.050 0.122 0.000 0.862 146 N CB -0.035 38.530 38.487 0.129 0.000 1.116 146 N HN 0.221 nan 8.380 nan 0.000 0.499 147 F N 2.758 122.747 119.950 0.066 0.000 2.472 147 F HA 0.131 4.654 4.527 -0.006 0.000 0.364 147 F C 0.449 176.254 175.800 0.008 0.000 1.090 147 F CA -0.255 57.785 58.000 0.068 0.000 1.188 147 F CB 0.473 39.488 39.000 0.025 0.000 1.105 147 F HN -0.042 nan 8.300 nan 0.000 0.536 148 S N 5.754 121.257 115.700 -0.329 0.000 2.565 148 S HA 0.564 5.030 4.470 -0.006 0.000 0.269 148 S C -1.316 173.097 174.600 -0.312 0.000 1.153 148 S CA -1.230 56.858 58.200 -0.186 0.000 0.835 148 S CB 1.197 64.370 63.200 -0.046 0.000 1.122 148 S HN 0.666 nan 8.310 nan 0.000 0.462 149 L N 2.585 123.675 121.223 -0.221 0.000 2.319 149 L HA 0.459 4.795 4.340 -0.006 0.000 0.280 149 L C -1.638 175.181 176.870 -0.084 0.000 1.099 149 L CA -1.579 53.149 54.840 -0.187 0.000 0.828 149 L CB 0.406 42.340 42.059 -0.208 0.000 1.150 149 L HN 0.601 nan 8.230 nan 0.000 0.442 150 P HA 0.138 nan 4.420 nan 0.000 0.297 150 P C 0.021 177.232 177.300 -0.149 0.000 1.303 150 P CA -0.411 62.590 63.100 -0.166 0.000 0.753 150 P CB 0.937 32.389 31.700 -0.412 0.000 1.281 151 E N -0.438 119.665 120.200 -0.162 0.000 2.216 151 E HA -0.142 4.204 4.350 -0.006 0.000 0.192 151 E C 1.689 178.232 176.600 -0.095 0.000 0.988 151 E CA 0.799 57.132 56.400 -0.112 0.000 0.834 151 E CB -0.117 29.529 29.700 -0.091 0.000 0.772 151 E HN 0.447 nan 8.360 nan 0.000 0.479 152 E N 1.274 121.405 120.200 -0.116 0.000 2.114 152 E HA -0.228 4.118 4.350 -0.006 0.000 0.199 152 E C 1.372 177.991 176.600 0.032 0.000 1.008 152 E CA 1.943 58.326 56.400 -0.028 0.000 0.810 152 E CB -0.084 29.614 29.700 -0.003 0.000 0.739 152 E HN 0.307 nan 8.360 nan 0.000 0.456 153 D N -1.199 119.222 120.400 0.035 0.000 2.106 153 D HA -0.102 4.534 4.640 -0.006 0.000 0.203 153 D C 2.063 178.258 176.300 -0.175 0.000 0.977 153 D CA 2.007 56.013 54.000 0.009 0.000 0.844 153 D CB -0.414 40.414 40.800 0.046 0.000 1.002 153 D HN 0.293 nan 8.370 nan 0.000 0.461 154 T N -1.564 112.854 114.554 -0.227 0.000 2.951 154 T HA 0.005 4.351 4.350 -0.006 0.000 0.268 154 T C 1.602 176.214 174.700 -0.148 0.000 1.073 154 T CA 0.655 62.581 62.100 -0.291 0.000 1.134 154 T CB 0.094 68.835 68.868 -0.213 0.000 0.884 154 T HN -0.136 nan 8.240 nan 0.000 0.479 155 K N 0.474 120.818 120.400 -0.093 0.000 2.287 155 K HA 0.435 4.751 4.320 -0.006 0.000 0.199 155 K C 2.066 178.645 176.600 -0.034 0.000 1.061 155 K CA 0.304 56.560 56.287 -0.052 0.000 0.976 155 K CB -0.160 32.316 32.500 -0.041 0.000 0.898 155 K HN 0.378 nan 8.250 nan 0.000 0.492 156 L N 0.397 121.602 121.223 -0.029 0.000 2.228 156 L HA 0.071 4.408 4.340 -0.006 0.000 0.196 156 L C 2.255 179.124 176.870 -0.002 0.000 1.162 156 L CA 0.535 55.371 54.840 -0.007 0.000 0.801 156 L CB -0.511 41.553 42.059 0.008 0.000 0.983 156 L HN -0.062 nan 8.230 nan 0.000 0.471 157 K N 0.600 121.012 120.400 0.019 0.000 1.991 157 K HA -0.157 4.159 4.320 -0.006 0.000 0.212 157 K C 2.018 178.615 176.600 -0.005 0.000 1.049 157 K CA 1.665 57.983 56.287 0.051 0.000 0.932 157 K CB -0.297 32.298 32.500 0.159 0.000 0.717 157 K HN 0.160 nan 8.250 nan 0.000 0.441 158 I N 0.678 121.196 120.570 -0.087 0.000 2.142 158 I HA -0.210 3.957 4.170 -0.006 0.000 0.240 158 I C -1.021 175.005 176.117 -0.153 0.000 1.078 158 I CA 1.139 62.307 61.300 -0.220 0.000 1.343 158 I CB -0.970 36.763 38.000 -0.445 0.000 1.046 158 I HN 0.090 nan 8.210 nan 0.000 0.405 159 P HA -0.198 nan 4.420 nan 0.000 0.216 159 P C 1.923 179.245 177.300 0.037 0.000 1.154 159 P CA 1.625 64.764 63.100 0.066 0.000 0.865 159 P CB -0.001 31.715 31.700 0.027 0.000 0.789 160 L N -1.777 119.440 121.223 -0.010 0.000 2.072 160 L HA -0.103 4.234 4.340 -0.006 0.000 0.205 160 L C 2.410 179.234 176.870 -0.077 0.000 1.079 160 L CA 1.095 55.923 54.840 -0.019 0.000 0.752 160 L CB -0.667 41.391 42.059 -0.001 0.000 0.906 160 L HN -0.082 nan 8.230 nan 0.000 0.436 161 I N -0.868 119.633 120.570 -0.115 0.000 2.163 161 I HA -0.355 3.811 4.170 -0.006 0.000 0.243 161 I C 2.634 178.627 176.117 -0.206 0.000 1.085 161 I CA 1.207 62.387 61.300 -0.200 0.000 1.347 161 I CB -0.521 37.366 38.000 -0.188 0.000 1.044 161 I HN 0.310 nan 8.210 nan 0.000 0.408 162 H N 0.850 119.864 119.070 -0.094 0.000 2.353 162 H HA -0.092 4.460 4.556 -0.006 0.000 0.300 162 H C 2.497 177.768 175.328 -0.095 0.000 1.090 162 H CA 1.408 57.406 56.048 -0.085 0.000 1.327 162 H CB -0.285 29.444 29.762 -0.055 0.000 1.383 162 H HN 0.303 nan 8.280 nan 0.000 0.508 163 R N 0.325 120.853 120.500 0.046 0.000 2.091 163 R HA -0.099 4.237 4.340 -0.006 0.000 0.238 163 R C 2.551 178.811 176.300 -0.067 0.000 1.136 163 R CA 1.155 57.254 56.100 -0.001 0.000 0.959 163 R CB -0.224 30.082 30.300 0.011 0.000 0.856 163 R HN 0.244 nan 8.270 nan 0.000 0.437 164 A N 1.082 123.776 122.820 -0.211 0.000 1.902 164 A HA -0.113 4.204 4.320 -0.006 0.000 0.217 164 A C 2.112 179.481 177.584 -0.359 0.000 1.181 164 A CA 1.145 52.874 52.037 -0.514 0.000 0.623 164 A CB -0.471 17.764 19.000 -1.275 0.000 0.818 164 A HN 0.181 nan 8.150 nan 0.000 0.443 165 L N -0.776 120.303 121.223 -0.240 0.000 2.291 165 L HA -0.143 4.194 4.340 -0.006 0.000 0.214 165 L C 2.702 179.548 176.870 -0.040 0.000 1.120 165 L CA 1.465 56.232 54.840 -0.122 0.000 0.799 165 L CB -0.496 41.515 42.059 -0.081 0.000 0.925 165 L HN 0.543 nan 8.230 nan 0.000 0.446 166 Q N 0.977 120.761 119.800 -0.026 0.000 2.230 166 Q HA -0.106 4.230 4.340 -0.006 0.000 0.202 166 Q C 1.978 177.991 176.000 0.022 0.000 0.963 166 Q CA 1.513 57.318 55.803 0.003 0.000 0.866 166 Q CB -0.108 28.634 28.738 0.006 0.000 0.931 166 Q HN 0.482 nan 8.270 nan 0.000 0.452 167 L N -0.049 121.195 121.223 0.034 0.000 2.307 167 L HA 0.311 4.647 4.340 -0.006 0.000 0.211 167 L C 0.800 177.738 176.870 0.112 0.000 1.099 167 L CA 0.156 55.046 54.840 0.083 0.000 0.816 167 L CB -0.349 41.789 42.059 0.132 0.000 0.952 167 L HN 0.142 nan 8.230 nan 0.000 0.455 168 A N 0.405 123.294 122.820 0.116 0.000 2.450 168 A HA 0.142 4.458 4.320 -0.006 0.000 0.255 168 A C 1.015 178.644 177.584 0.074 0.000 1.096 168 A CA -0.446 51.670 52.037 0.132 0.000 0.778 168 A CB 0.422 19.513 19.000 0.152 0.000 1.031 168 A HN 0.322 nan 8.150 nan 0.000 0.494 169 Q N 2.644 122.482 119.800 0.064 0.000 2.212 169 Q HA -0.028 4.308 4.340 -0.006 0.000 0.199 169 Q C 0.100 176.120 176.000 0.034 0.000 0.950 169 Q CA 0.609 56.438 55.803 0.042 0.000 0.863 169 Q CB -0.294 28.466 28.738 0.036 0.000 0.944 169 Q HN 0.793 nan 8.270 nan 0.000 0.465 170 R N 3.094 123.617 120.500 0.039 0.000 2.623 170 R HA 0.186 4.523 4.340 -0.006 0.000 0.271 170 R C -2.139 174.174 176.300 0.021 0.000 1.043 170 R CA -1.440 54.675 56.100 0.025 0.000 1.083 170 R CB -0.624 29.692 30.300 0.028 0.000 0.974 170 R HN 0.085 nan 8.270 nan 0.000 0.436 171 P HA -0.030 nan 4.420 nan 0.000 0.265 171 P C -0.528 176.761 177.300 -0.019 0.000 1.193 171 P CA 0.042 63.134 63.100 -0.013 0.000 0.765 171 P CB 0.542 32.226 31.700 -0.027 0.000 0.823 172 V N 2.945 122.847 119.914 -0.019 0.000 2.472 172 V HA 0.270 4.387 4.120 -0.006 0.000 0.290 172 V C 0.476 176.535 176.094 -0.059 0.000 1.037 172 V CA -0.249 62.040 62.300 -0.018 0.000 0.908 172 V CB 1.585 33.402 31.823 -0.009 0.000 0.985 172 V HN 0.496 nan 8.190 nan 0.000 0.454 173 S N 5.359 121.007 115.700 -0.087 0.000 2.442 173 S HA 0.643 5.109 4.470 -0.006 0.000 0.297 173 S C -0.387 174.256 174.600 0.071 0.000 1.131 173 S CA -0.517 57.652 58.200 -0.052 0.000 1.092 173 S CB 0.853 63.854 63.200 -0.332 0.000 0.998 173 S HN 0.481 nan 8.310 nan 0.000 0.478 174 L N 3.326 124.585 121.223 0.059 0.000 2.334 174 L HA 0.585 4.921 4.340 -0.006 0.000 0.277 174 L C -0.632 176.473 176.870 0.391 0.000 1.075 174 L CA -0.840 54.001 54.840 0.002 0.000 0.804 174 L CB 0.860 42.511 42.059 -0.679 0.000 1.174 174 L HN 0.433 nan 8.230 nan 0.000 0.438 175 L N 3.127 124.638 121.223 0.480 0.000 2.404 175 L HA 0.729 5.065 4.340 -0.006 0.000 0.272 175 L C -0.467 176.636 176.870 0.387 0.000 0.980 175 L CA -0.137 54.953 54.840 0.417 0.000 0.836 175 L CB 1.488 43.757 42.059 0.350 0.000 1.238 175 L HN 0.637 nan 8.230 nan 0.000 0.408 176 A N 3.351 126.273 122.820 0.169 0.000 2.305 176 A HA 0.892 5.208 4.320 -0.006 0.000 0.322 176 A C -0.577 176.948 177.584 -0.098 0.000 1.187 176 A CA -0.402 51.578 52.037 -0.095 0.000 0.825 176 A CB 0.871 19.466 19.000 -0.675 0.000 1.164 176 A HN 0.712 nan 8.150 nan 0.000 0.498 177 S N 3.299 118.999 115.700 0.001 0.000 2.557 177 S HA 0.722 5.189 4.470 -0.006 0.000 0.291 177 S C -3.002 171.668 174.600 0.116 0.000 1.116 177 S CA -1.032 57.177 58.200 0.015 0.000 0.992 177 S CB 2.078 65.280 63.200 0.003 0.000 1.028 177 S HN 0.656 nan 8.310 nan 0.000 0.484 178 P HA 0.297 nan 4.420 nan 0.000 0.290 178 P C -0.019 177.457 177.300 0.293 0.000 1.275 178 P CA -0.684 62.522 63.100 0.176 0.000 0.841 178 P CB 1.218 32.979 31.700 0.101 0.000 1.042 179 W N 0.479 121.791 121.300 0.019 0.000 2.728 179 W HA 0.059 4.715 4.660 -0.006 0.000 0.270 179 W C 0.667 177.161 176.519 -0.041 0.000 1.150 179 W CA 0.557 57.928 57.345 0.044 0.000 1.518 179 W CB 0.411 29.945 29.460 0.123 0.000 1.069 179 W HN 0.232 nan 8.180 nan 0.000 0.590 180 T N 0.367 114.990 114.554 0.115 0.000 2.907 180 T HA 0.325 4.671 4.350 -0.006 0.000 0.292 180 T C 0.001 174.427 174.700 -0.458 0.000 1.043 180 T CA -0.401 61.593 62.100 -0.176 0.000 1.003 180 T CB 1.511 70.294 68.868 -0.142 0.000 1.084 180 T HN -0.054 nan 8.240 nan 0.000 0.483 181 S N 3.941 119.085 115.700 -0.927 0.000 2.645 181 S HA 0.593 5.059 4.470 -0.006 0.000 0.266 181 S C -2.647 171.514 174.600 -0.731 0.000 1.258 181 S CA -1.147 56.242 58.200 -1.352 0.000 0.990 181 S CB 0.130 62.198 63.200 -1.886 0.000 0.967 181 S HN 0.521 nan 8.310 nan 0.000 0.556 182 P HA -0.017 nan 4.420 nan 0.000 0.266 182 P C 1.185 178.086 177.300 -0.664 0.000 1.180 182 P CA 0.486 63.230 63.100 -0.594 0.000 0.765 182 P CB 0.204 31.336 31.700 -0.946 0.000 0.806 183 T N -1.286 113.037 114.554 -0.386 0.000 2.951 183 T HA -0.117 4.229 4.350 -0.006 0.000 0.268 183 T C 1.318 175.898 174.700 -0.200 0.000 1.073 183 T CA 0.581 62.531 62.100 -0.250 0.000 1.134 183 T CB -0.691 68.125 68.868 -0.086 0.000 0.884 183 T HN 0.584 nan 8.240 nan 0.000 0.479 184 W N 1.272 122.519 121.300 -0.088 0.000 3.077 184 W HA 0.314 4.970 4.660 -0.006 0.000 0.245 184 W C 0.725 177.229 176.519 -0.024 0.000 1.316 184 W CA -0.427 56.884 57.345 -0.057 0.000 1.537 184 W CB -0.854 28.568 29.460 -0.064 0.000 1.131 184 W HN 0.249 nan 8.180 nan 0.000 0.695 185 L N 0.878 121.800 121.223 -0.503 0.000 2.591 185 L HA 0.165 4.502 4.340 -0.006 0.000 0.228 185 L C 0.595 177.233 176.870 -0.387 0.000 1.133 185 L CA 0.816 55.444 54.840 -0.354 0.000 0.880 185 L CB -0.327 41.383 42.059 -0.582 0.000 1.033 185 L HN -0.240 nan 8.230 nan 0.000 0.450 186 K N -0.746 119.443 120.400 -0.351 0.000 2.259 186 K HA 0.237 4.554 4.320 -0.006 0.000 0.252 186 K C 1.146 177.588 176.600 -0.263 0.000 0.936 186 K CA -0.100 55.974 56.287 -0.356 0.000 0.810 186 K CB 1.860 34.146 32.500 -0.356 0.000 1.143 186 K HN -0.109 nan 8.250 nan 0.000 0.427 187 T N -1.581 112.818 114.554 -0.257 0.000 2.849 187 T HA -0.180 4.166 4.350 -0.006 0.000 0.270 187 T C 1.123 175.742 174.700 -0.134 0.000 1.066 187 T CA 1.626 63.613 62.100 -0.189 0.000 1.130 187 T CB -0.259 68.507 68.868 -0.170 0.000 0.864 187 T HN 0.682 nan 8.240 nan 0.000 0.481 188 N N 0.936 119.554 118.700 -0.137 0.000 2.220 188 N HA 0.183 4.919 4.740 -0.006 0.000 0.195 188 N C 1.480 176.944 175.510 -0.077 0.000 1.123 188 N CA 0.561 53.554 53.050 -0.095 0.000 0.874 188 N CB -0.378 38.054 38.487 -0.091 0.000 0.995 188 N HN 0.617 nan 8.380 nan 0.000 0.498 189 G N 0.043 108.787 108.800 -0.094 0.000 2.249 189 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.273 189 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.273 189 G C 0.031 174.898 174.900 -0.055 0.000 1.036 189 G CA 0.522 45.585 45.100 -0.061 0.000 0.824 189 G HN 0.887 nan 8.290 nan 0.000 0.504 190 A N -1.647 121.124 122.820 -0.081 0.000 2.515 190 A HA 0.888 5.204 4.320 -0.006 0.000 0.296 190 A C 1.220 178.754 177.584 -0.082 0.000 1.094 190 A CA 0.270 52.273 52.037 -0.058 0.000 0.718 190 A CB 1.211 20.196 19.000 -0.026 0.000 1.307 190 A HN 1.463 nan 8.150 nan 0.000 0.408 191 V N -0.993 118.890 119.914 -0.052 0.000 2.667 191 V HA 0.059 4.175 4.120 -0.006 0.000 0.252 191 V C 0.652 176.760 176.094 0.023 0.000 1.065 191 V CA 1.669 63.938 62.300 -0.051 0.000 1.083 191 V CB -1.592 30.193 31.823 -0.064 0.000 0.692 191 V HN 0.907 nan 8.190 nan 0.000 0.468 192 N N 0.335 119.073 118.700 0.063 0.000 2.989 192 N HA 0.692 5.429 4.740 -0.006 0.000 0.338 192 N C 0.381 175.907 175.510 0.028 0.000 1.369 192 N CA 0.141 53.246 53.050 0.092 0.000 0.794 192 N CB 0.646 39.234 38.487 0.168 0.000 1.359 192 N HN 0.860 nan 8.380 nan 0.000 0.609 193 G N -0.692 108.134 108.800 0.044 0.000 2.760 193 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.246 193 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.246 193 G C -0.943 173.942 174.900 -0.025 0.000 1.359 193 G CA -0.143 44.964 45.100 0.011 0.000 0.861 193 G HN 0.922 nan 8.290 nan 0.000 0.541 194 K N 0.262 120.637 120.400 -0.042 0.000 2.297 194 K HA 0.590 4.906 4.320 -0.006 0.000 0.286 194 K C 0.406 176.941 176.600 -0.107 0.000 1.053 194 K CA 0.331 56.572 56.287 -0.077 0.000 0.940 194 K CB 0.400 32.865 32.500 -0.057 0.000 1.019 194 K HN 2.098 nan 8.250 nan 0.000 0.475 195 G N 2.080 110.788 108.800 -0.154 0.000 2.380 195 G HA2 0.227 4.183 3.960 -0.006 0.000 0.305 195 G HA3 0.227 4.183 3.960 -0.006 0.000 0.305 195 G C -1.305 173.424 174.900 -0.285 0.000 1.672 195 G CA -0.534 44.451 45.100 -0.193 0.000 0.904 195 G HN 0.690 nan 8.290 nan 0.000 0.686 196 S N 0.924 116.440 115.700 -0.306 0.000 2.823 196 S HA 0.828 5.294 4.470 -0.006 0.000 0.316 196 S C 0.193 174.517 174.600 -0.460 0.000 1.116 196 S CA -1.057 56.870 58.200 -0.455 0.000 0.911 196 S CB 1.036 64.015 63.200 -0.369 0.000 1.276 196 S HN 0.749 nan 8.310 nan 0.000 0.565 197 L N 1.345 122.226 121.223 -0.569 0.000 2.461 197 L HA 0.255 4.591 4.340 -0.006 0.000 0.272 197 L C 0.620 177.317 176.870 -0.289 0.000 1.197 197 L CA -0.196 54.333 54.840 -0.518 0.000 0.836 197 L CB 0.182 41.796 42.059 -0.742 0.000 1.105 197 L HN 0.626 nan 8.230 nan 0.000 0.477 198 K N 1.416 121.575 120.400 -0.402 0.000 2.219 198 K HA 0.387 4.704 4.320 -0.006 0.000 0.258 198 K C 0.761 177.294 176.600 -0.111 0.000 1.008 198 K CA 0.474 56.481 56.287 -0.467 0.000 0.928 198 K CB 0.522 32.344 32.500 -1.131 0.000 0.983 198 K HN 0.811 nan 8.250 nan 0.000 0.484 199 G N 0.575 109.368 108.800 -0.012 0.000 2.547 199 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.271 199 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.271 199 G C -0.902 174.082 174.900 0.141 0.000 1.209 199 G CA -0.303 44.906 45.100 0.181 0.000 0.959 199 G HN 0.467 nan 8.290 nan 0.000 0.563 200 Q N 0.163 120.006 119.800 0.072 0.000 2.377 200 Q HA 0.510 4.846 4.340 -0.006 0.000 0.279 200 Q C -2.656 173.042 176.000 -0.505 0.000 1.049 200 Q CA -1.490 54.197 55.803 -0.194 0.000 0.825 200 Q CB 2.106 30.780 28.738 -0.106 0.000 1.401 200 Q HN 0.363 nan 8.270 nan 0.000 0.404 201 P HA -0.005 nan 4.420 nan 0.000 0.261 201 P C 0.667 177.875 177.300 -0.154 0.000 1.165 201 P CA 1.856 64.650 63.100 -0.509 0.000 0.759 201 P CB 0.356 31.977 31.700 -0.132 0.000 0.772 202 G N 1.819 110.621 108.800 0.004 0.000 2.284 202 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.216 202 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.216 202 G C 0.261 175.211 174.900 0.082 0.000 1.009 202 G CA 0.301 45.427 45.100 0.044 0.000 0.625 202 G HN 0.693 nan 8.290 nan 0.000 0.501 203 D N 0.267 120.733 120.400 0.110 0.000 2.403 203 D HA 0.426 5.063 4.640 -0.006 0.000 0.278 203 D C 1.866 178.262 176.300 0.160 0.000 1.230 203 D CA -0.128 53.948 54.000 0.126 0.000 1.062 203 D CB 0.002 40.893 40.800 0.152 0.000 1.119 203 D HN 0.310 nan 8.370 nan 0.000 0.557 204 I N -1.287 119.296 120.570 0.021 0.000 2.584 204 I HA -0.158 4.008 4.170 -0.006 0.000 0.255 204 I C 1.660 177.820 176.117 0.072 0.000 1.145 204 I CA 0.403 61.650 61.300 -0.090 0.000 1.462 204 I CB -0.053 37.694 38.000 -0.422 0.000 1.102 204 I HN 0.291 nan 8.210 nan 0.000 0.433 205 Y N 0.399 120.898 120.300 0.331 0.000 2.114 205 Y HA -0.302 4.244 4.550 -0.006 0.000 0.284 205 Y C 2.587 178.661 175.900 0.290 0.000 1.143 205 Y CA 2.048 60.358 58.100 0.350 0.000 1.135 205 Y CB -0.742 37.856 38.460 0.230 0.000 0.980 205 Y HN 0.231 nan 8.280 nan 0.000 0.499 206 H N -0.768 118.571 119.070 0.449 0.000 2.387 206 H HA -0.143 4.409 4.556 -0.006 0.000 0.299 206 H C 2.124 177.739 175.328 0.479 0.000 1.090 206 H CA 1.542 57.876 56.048 0.477 0.000 1.332 206 H CB -0.060 29.974 29.762 0.454 0.000 1.386 206 H HN 0.236 nan 8.280 nan 0.000 0.516 207 Q N -0.193 119.876 119.800 0.447 0.000 2.079 207 Q HA -0.076 4.260 4.340 -0.006 0.000 0.200 207 Q C 2.273 178.477 176.000 0.341 0.000 0.974 207 Q CA 1.504 57.496 55.803 0.316 0.000 0.840 207 Q CB -0.391 28.471 28.738 0.207 0.000 0.898 207 Q HN 0.483 nan 8.270 nan 0.000 0.430 208 T N 0.775 115.577 114.554 0.412 0.000 2.652 208 T HA -0.181 4.165 4.350 -0.006 0.000 0.267 208 T C 1.263 176.285 174.700 0.536 0.000 1.039 208 T CA 1.149 63.541 62.100 0.487 0.000 1.153 208 T CB -0.478 68.765 68.868 0.626 0.000 0.863 208 T HN 0.517 nan 8.240 nan 0.000 0.428 209 W N 1.676 123.150 121.300 0.291 0.000 2.342 209 W HA -0.165 4.491 4.660 -0.006 0.000 0.297 209 W C 2.492 179.314 176.519 0.505 0.000 1.213 209 W CA 0.984 58.483 57.345 0.257 0.000 1.251 209 W CB -0.210 29.267 29.460 0.027 0.000 1.136 209 W HN 0.305 nan 8.180 nan 0.000 0.526 210 A N 0.896 123.953 122.820 0.394 0.000 1.929 210 A HA -0.156 4.161 4.320 -0.006 0.000 0.216 210 A C 1.949 179.624 177.584 0.152 0.000 1.176 210 A CA 1.331 53.456 52.037 0.147 0.000 0.628 210 A CB -0.818 18.204 19.000 0.037 0.000 0.816 210 A HN 0.331 nan 8.150 nan 0.000 0.444 211 R N -2.116 118.509 120.500 0.208 0.000 2.193 211 R HA -0.133 4.203 4.340 -0.006 0.000 0.229 211 R C 1.976 178.384 176.300 0.179 0.000 1.110 211 R CA 1.399 57.600 56.100 0.168 0.000 0.988 211 R CB -0.447 29.959 30.300 0.176 0.000 0.871 211 R HN 0.769 nan 8.270 nan 0.000 0.458 212 Y N 0.466 120.839 120.300 0.121 0.000 2.181 212 Y HA -0.252 4.294 4.550 -0.006 0.000 0.288 212 Y C 1.718 177.612 175.900 -0.010 0.000 1.146 212 Y CA 1.418 59.579 58.100 0.103 0.000 1.164 212 Y CB -0.169 38.404 38.460 0.187 0.000 0.982 212 Y HN -0.136 nan 8.280 nan 0.000 0.515 213 F N -0.513 119.429 119.950 -0.012 0.000 2.120 213 F HA -0.294 4.229 4.527 -0.006 0.000 0.300 213 F C 2.345 178.122 175.800 -0.039 0.000 1.095 213 F CA 1.791 59.747 58.000 -0.073 0.000 1.249 213 F CB -1.112 37.772 39.000 -0.193 0.000 0.995 213 F HN -0.094 nan 8.300 nan 0.000 0.480 214 V N -0.351 119.645 119.914 0.136 0.000 2.427 214 V HA -0.222 3.895 4.120 -0.006 0.000 0.248 214 V C 2.390 178.442 176.094 -0.071 0.000 1.051 214 V CA 1.445 63.786 62.300 0.069 0.000 1.048 214 V CB -0.515 31.355 31.823 0.077 0.000 0.666 214 V HN 0.195 nan 8.190 nan 0.000 0.456 215 K N -0.254 119.975 120.400 -0.285 0.000 2.057 215 K HA -0.124 4.192 4.320 -0.006 0.000 0.206 215 K C 2.034 178.239 176.600 -0.659 0.000 1.050 215 K CA 1.443 57.300 56.287 -0.717 0.000 0.935 215 K CB -0.771 30.816 32.500 -1.523 0.000 0.715 215 K HN 0.485 nan 8.250 nan 0.000 0.439 216 F N 2.188 121.848 119.950 -0.484 0.000 2.065 216 F HA -0.244 4.279 4.527 -0.006 0.000 0.298 216 F C 2.013 177.742 175.800 -0.120 0.000 1.112 216 F CA 1.528 59.464 58.000 -0.105 0.000 1.212 216 F CB -0.432 38.507 39.000 -0.102 0.000 0.975 216 F HN -0.112 nan 8.300 nan 0.000 0.476 217 L N -0.063 121.026 121.223 -0.223 0.000 2.017 217 L HA -0.236 4.100 4.340 -0.006 0.000 0.208 217 L C 2.266 178.918 176.870 -0.363 0.000 1.073 217 L CA 1.517 56.091 54.840 -0.444 0.000 0.745 217 L CB -0.984 40.680 42.059 -0.658 0.000 0.894 217 L HN 0.109 nan 8.230 nan 0.000 0.432 218 D N 0.333 120.664 120.400 -0.115 0.000 2.116 218 D HA -0.221 4.415 4.640 -0.006 0.000 0.193 218 D C 2.189 178.482 176.300 -0.012 0.000 0.998 218 D CA 1.741 55.778 54.000 0.062 0.000 0.836 218 D CB -0.135 40.672 40.800 0.013 0.000 0.951 218 D HN 0.359 nan 8.370 nan 0.000 0.449 219 A N -0.112 122.668 122.820 -0.067 0.000 1.855 219 A HA -0.191 4.125 4.320 -0.006 0.000 0.215 219 A C 2.146 179.733 177.584 0.005 0.000 1.191 219 A CA 1.094 53.126 52.037 -0.009 0.000 0.613 219 A CB -1.133 17.893 19.000 0.043 0.000 0.829 219 A HN 0.211 nan 8.150 nan 0.000 0.442 220 Y N 0.138 120.283 120.300 -0.258 0.000 2.207 220 Y HA -0.171 4.376 4.550 -0.006 0.000 0.287 220 Y C 2.909 178.809 175.900 -0.000 0.000 1.156 220 Y CA 0.931 58.945 58.100 -0.144 0.000 1.182 220 Y CB -0.582 37.765 38.460 -0.188 0.000 0.979 220 Y HN 0.340 nan 8.280 nan 0.000 0.521 221 A N -0.036 122.849 122.820 0.107 0.000 1.933 221 A HA -0.219 4.097 4.320 -0.006 0.000 0.218 221 A C 2.024 179.636 177.584 0.047 0.000 1.175 221 A CA 1.778 53.877 52.037 0.104 0.000 0.628 221 A CB -0.632 18.474 19.000 0.176 0.000 0.814 221 A HN 0.532 nan 8.150 nan 0.000 0.444 222 E N -0.894 119.302 120.200 -0.006 0.000 2.209 222 E HA -0.173 4.173 4.350 -0.006 0.000 0.196 222 E C 1.182 177.651 176.600 -0.218 0.000 0.993 222 E CA 1.083 57.413 56.400 -0.116 0.000 0.819 222 E CB -0.164 29.432 29.700 -0.174 0.000 0.745 222 E HN 0.702 nan 8.360 nan 0.000 0.477 223 H N -0.230 118.810 119.070 -0.049 0.000 2.529 223 H HA 0.202 4.754 4.556 -0.006 0.000 0.277 223 H C 0.079 175.466 175.328 0.099 0.000 1.004 223 H CA 0.336 56.375 56.048 -0.015 0.000 1.167 223 H CB 0.455 30.134 29.762 -0.139 0.000 1.445 223 H HN 0.005 nan 8.280 nan 0.000 0.554 224 K N 0.293 120.772 120.400 0.132 0.000 3.251 224 K HA -0.132 4.184 4.320 -0.006 0.000 0.282 224 K C -0.881 175.819 176.600 0.167 0.000 1.201 224 K CA 0.154 56.521 56.287 0.133 0.000 0.827 224 K CB -1.389 31.171 32.500 0.100 0.000 1.286 224 K HN 0.192 nan 8.250 nan 0.000 0.503 225 L N 1.408 122.700 121.223 0.115 0.000 2.356 225 L HA 0.373 4.709 4.340 -0.006 0.000 0.277 225 L C 0.022 176.911 176.870 0.032 0.000 0.996 225 L CA -0.960 53.894 54.840 0.023 0.000 0.822 225 L CB 1.628 43.667 42.059 -0.034 0.000 1.256 225 L HN -0.000 nan 8.230 nan 0.000 0.413 226 Q N 2.611 122.383 119.800 -0.047 0.000 2.309 226 Q HA 0.530 4.866 4.340 -0.006 0.000 0.264 226 Q C -1.061 174.870 176.000 -0.115 0.000 1.008 226 Q CA -0.563 55.249 55.803 0.016 0.000 0.853 226 Q CB 2.737 31.504 28.738 0.049 0.000 1.314 226 Q HN 0.300 nan 8.270 nan 0.000 0.448 227 F N 0.371 120.337 119.950 0.027 0.000 2.397 227 F HA 0.179 4.702 4.527 -0.006 0.000 0.331 227 F C 1.008 176.854 175.800 0.077 0.000 1.090 227 F CA -0.651 57.380 58.000 0.052 0.000 1.065 227 F CB 0.841 39.853 39.000 0.021 0.000 1.184 227 F HN 0.715 nan 8.300 nan 0.000 0.499 228 W N 3.184 124.526 121.300 0.069 0.000 2.481 228 W HA 0.503 5.159 4.660 -0.006 0.000 0.293 228 W C -0.278 176.232 176.519 -0.015 0.000 1.201 228 W CA 0.907 58.243 57.345 -0.014 0.000 1.328 228 W CB -0.091 29.326 29.460 -0.071 0.000 1.112 228 W HN 0.443 nan 8.180 nan 0.000 0.546 229 A N 0.352 122.898 122.820 -0.456 0.000 2.609 229 A HA 0.623 4.939 4.320 -0.006 0.000 0.291 229 A C -1.331 176.080 177.584 -0.288 0.000 1.096 229 A CA -0.207 51.401 52.037 -0.716 0.000 0.684 229 A CB 0.963 18.986 19.000 -1.629 0.000 1.282 229 A HN 0.587 nan 8.150 nan 0.000 0.412 230 V N -1.167 118.585 119.914 -0.271 0.000 2.823 230 V HA 0.917 5.033 4.120 -0.006 0.000 0.312 230 V C 0.010 176.028 176.094 -0.127 0.000 1.072 230 V CA 0.112 62.329 62.300 -0.138 0.000 0.937 230 V CB 1.248 33.063 31.823 -0.013 0.000 1.013 230 V HN 1.662 nan 8.190 nan 0.000 0.430 231 T N 0.988 115.505 114.554 -0.060 0.000 2.918 231 T HA 0.678 5.024 4.350 -0.006 0.000 0.283 231 T C 1.200 175.918 174.700 0.030 0.000 1.001 231 T CA 0.022 62.089 62.100 -0.055 0.000 1.041 231 T CB 1.593 70.420 68.868 -0.068 0.000 1.028 231 T HN 1.670 nan 8.240 nan 0.000 0.511 232 A N 0.530 123.325 122.820 -0.041 0.000 2.172 232 A HA 0.316 4.633 4.320 -0.006 0.000 0.216 232 A C 0.771 178.404 177.584 0.081 0.000 1.154 232 A CA 1.119 53.138 52.037 -0.029 0.000 0.701 232 A CB -0.871 18.050 19.000 -0.132 0.000 0.789 232 A HN 1.059 nan 8.150 nan 0.000 0.465 233 E N -1.916 118.297 120.200 0.021 0.000 3.566 233 E HA 0.028 4.375 4.350 -0.006 0.000 0.329 233 E C -1.305 175.169 176.600 -0.210 0.000 1.136 233 E CA -0.220 56.172 56.400 -0.013 0.000 0.896 233 E CB -0.626 29.058 29.700 -0.028 0.000 1.144 233 E HN 0.205 nan 8.360 nan 0.000 0.514 234 N N 3.324 121.806 118.700 -0.364 0.000 2.452 234 N HA 0.140 4.877 4.740 -0.006 0.000 0.266 234 N C -0.756 174.437 175.510 -0.528 0.000 1.209 234 N CA 0.791 53.452 53.050 -0.649 0.000 0.929 234 N CB 0.371 37.959 38.487 -1.498 0.000 1.063 234 N HN 0.528 nan 8.380 nan 0.000 0.472 235 E N 1.969 121.850 120.200 -0.531 0.000 2.332 235 E HA -0.188 4.158 4.350 -0.006 0.000 0.162 235 E C -1.731 174.653 176.600 -0.360 0.000 1.637 235 E CA 0.058 56.174 56.400 -0.473 0.000 0.654 235 E CB -0.616 28.854 29.700 -0.384 0.000 1.072 235 E HN 0.679 nan 8.360 nan 0.000 0.336 236 P HA -0.227 nan 4.420 nan 0.000 0.220 236 P C 1.521 178.807 177.300 -0.024 0.000 1.148 236 P CA 1.740 64.833 63.100 -0.012 0.000 0.803 236 P CB 0.102 31.916 31.700 0.190 0.000 0.782 237 S N -0.087 115.526 115.700 -0.146 0.000 2.428 237 S HA -0.012 4.454 4.470 -0.006 0.000 0.230 237 S C 2.173 176.644 174.600 -0.216 0.000 1.014 237 S CA 0.839 58.992 58.200 -0.078 0.000 0.957 237 S CB -1.214 61.920 63.200 -0.109 0.000 0.784 237 S HN 0.114 nan 8.310 nan 0.000 0.499 238 A N 1.589 124.166 122.820 -0.406 0.000 1.986 238 A HA 0.131 4.447 4.320 -0.006 0.000 0.220 238 A C 2.244 179.378 177.584 -0.750 0.000 1.171 238 A CA 1.542 53.096 52.037 -0.806 0.000 0.640 238 A CB -1.555 16.720 19.000 -1.208 0.000 0.811 238 A HN 0.726 nan 8.150 nan 0.000 0.451 239 G N -1.139 107.390 108.800 -0.450 0.000 2.985 239 G HA2 0.261 4.217 3.960 -0.006 0.000 0.209 239 G HA3 0.261 4.217 3.960 -0.006 0.000 0.209 239 G C 1.088 175.858 174.900 -0.217 0.000 1.165 239 G CA 0.319 45.221 45.100 -0.329 0.000 0.776 239 G HN 0.444 nan 8.290 nan 0.000 0.541 240 L N -0.001 121.120 121.223 -0.171 0.000 2.592 240 L HA 0.375 4.711 4.340 -0.006 0.000 0.227 240 L C 0.400 177.226 176.870 -0.074 0.000 1.127 240 L CA -0.005 54.779 54.840 -0.094 0.000 0.884 240 L CB 0.052 42.091 42.059 -0.033 0.000 1.065 240 L HN 0.061 nan 8.230 nan 0.000 0.457 241 L N 0.666 121.835 121.223 -0.091 0.000 2.275 241 L HA 0.295 4.631 4.340 -0.006 0.000 0.288 241 L C 0.592 177.465 176.870 0.005 0.000 1.046 241 L CA -0.430 54.395 54.840 -0.025 0.000 0.805 241 L CB 1.590 43.662 42.059 0.020 0.000 1.193 241 L HN 0.123 nan 8.230 nan 0.000 0.426 242 S N 1.079 116.779 115.700 -0.000 0.000 2.585 242 S HA 0.348 4.815 4.470 -0.006 0.000 0.273 242 S C 1.238 175.843 174.600 0.008 0.000 1.339 242 S CA -0.038 58.159 58.200 -0.005 0.000 1.028 242 S CB 1.292 64.483 63.200 -0.015 0.000 0.906 242 S HN 1.028 nan 8.310 nan 0.000 0.528 243 G N 0.089 108.887 108.800 -0.003 0.000 2.200 243 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.267 243 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.267 243 G C -0.086 174.791 174.900 -0.038 0.000 0.993 243 G CA 0.627 45.715 45.100 -0.020 0.000 0.701 243 G HN 1.014 nan 8.290 nan 0.000 0.524 244 Y N 1.529 121.754 120.300 -0.125 0.000 2.805 244 Y HA 0.233 4.779 4.550 -0.006 0.000 0.331 244 Y C -0.192 175.586 175.900 -0.204 0.000 1.241 244 Y CA -0.411 57.573 58.100 -0.194 0.000 1.546 244 Y CB 0.985 39.303 38.460 -0.236 0.000 1.248 244 Y HN 0.097 nan 8.280 nan 0.000 0.559 245 P HA -0.042 nan 4.420 nan 0.000 0.224 245 P C -0.555 176.619 177.300 -0.210 0.000 1.157 245 P CA 1.017 63.878 63.100 -0.398 0.000 0.799 245 P CB 0.099 31.556 31.700 -0.406 0.000 0.809 246 F N -2.242 117.611 119.950 -0.161 0.000 2.876 246 F HA 0.699 5.223 4.527 -0.006 0.000 0.358 246 F C -0.402 175.613 175.800 0.358 0.000 1.209 246 F CA -1.980 56.094 58.000 0.125 0.000 1.051 246 F CB -0.379 38.609 39.000 -0.020 0.000 1.474 246 F HN -0.486 nan 8.300 nan 0.000 0.521 247 Q N 1.079 121.344 119.800 0.775 0.000 2.263 247 Q HA 0.432 4.768 4.340 -0.006 0.000 0.289 247 Q C -0.442 175.806 176.000 0.414 0.000 1.061 247 Q CA 0.433 56.526 55.803 0.482 0.000 0.927 247 Q CB 0.452 29.420 28.738 0.383 0.000 1.154 247 Q HN 0.860 nan 8.270 nan 0.000 0.378 248 C N 0.805 120.184 119.300 0.132 0.000 3.285 248 C HA 0.853 5.309 4.460 -0.006 0.000 0.325 248 C C -1.807 173.085 174.990 -0.164 0.000 1.304 248 C CA -1.227 57.761 59.018 -0.051 0.000 1.319 248 C CB 0.805 28.405 27.740 -0.233 0.000 1.640 248 C HN 0.791 nan 8.230 nan 0.000 0.477 249 L N 2.299 123.391 121.223 -0.220 0.000 2.541 249 L HA 0.747 5.083 4.340 -0.006 0.000 0.266 249 L C 0.211 176.885 176.870 -0.328 0.000 0.966 249 L CA 0.333 54.971 54.840 -0.338 0.000 0.871 249 L CB 1.328 43.161 42.059 -0.375 0.000 1.232 249 L HN 1.373 nan 8.230 nan 0.000 0.408 250 G N 3.361 111.909 108.800 -0.419 0.000 2.432 250 G HA2 0.510 4.466 3.960 -0.006 0.000 0.257 250 G HA3 0.510 4.466 3.960 -0.006 0.000 0.257 250 G C -1.206 173.373 174.900 -0.535 0.000 1.238 250 G CA -0.066 44.847 45.100 -0.312 0.000 0.838 250 G HN 0.389 nan 8.290 nan 0.000 0.547 251 F N 0.171 120.085 119.950 -0.059 0.000 2.561 251 F HA 0.385 4.908 4.527 -0.006 0.000 0.313 251 F C 0.904 176.767 175.800 0.106 0.000 1.126 251 F CA -0.807 57.177 58.000 -0.026 0.000 0.918 251 F CB 2.214 41.192 39.000 -0.037 0.000 1.199 251 F HN 0.636 nan 8.300 nan 0.000 0.444 252 T N -0.104 114.567 114.554 0.196 0.000 2.813 252 T HA 0.195 4.542 4.350 -0.006 0.000 0.297 252 T C -1.948 172.506 174.700 -0.411 0.000 1.036 252 T CA -1.510 60.575 62.100 -0.026 0.000 1.044 252 T CB 0.986 69.836 68.868 -0.031 0.000 0.993 252 T HN 0.287 nan 8.240 nan 0.000 0.535 253 P HA -0.134 nan 4.420 nan 0.000 0.216 253 P C 1.194 178.149 177.300 -0.575 0.000 1.154 253 P CA 1.256 63.461 63.100 -1.491 0.000 0.865 253 P CB 0.053 30.871 31.700 -1.469 0.000 0.789 254 E N -1.724 118.284 120.200 -0.320 0.000 2.072 254 E HA -0.192 4.155 4.350 -0.006 0.000 0.191 254 E C 2.177 178.793 176.600 0.027 0.000 0.985 254 E CA 1.034 57.354 56.400 -0.132 0.000 0.801 254 E CB -1.137 28.506 29.700 -0.096 0.000 0.750 254 E HN 0.492 nan 8.360 nan 0.000 0.452 255 H N -0.053 119.009 119.070 -0.012 0.000 2.352 255 H HA -0.170 4.383 4.556 -0.006 0.000 0.299 255 H C 2.256 177.758 175.328 0.290 0.000 1.097 255 H CA 1.532 57.682 56.048 0.171 0.000 1.311 255 H CB 0.271 30.166 29.762 0.221 0.000 1.377 255 H HN 0.162 nan 8.280 nan 0.000 0.504 256 Q N 0.710 120.664 119.800 0.257 0.000 2.050 256 Q HA -0.199 4.137 4.340 -0.006 0.000 0.202 256 Q C 2.568 178.606 176.000 0.064 0.000 0.980 256 Q CA 1.532 57.377 55.803 0.069 0.000 0.840 256 Q CB -0.104 28.641 28.738 0.012 0.000 0.898 256 Q HN 0.341 nan 8.270 nan 0.000 0.424 257 R N 0.094 120.591 120.500 -0.004 0.000 2.115 257 R HA -0.211 4.125 4.340 -0.006 0.000 0.239 257 R C 1.470 177.786 176.300 0.027 0.000 1.133 257 R CA 2.234 58.318 56.100 -0.026 0.000 0.935 257 R CB -0.357 29.900 30.300 -0.072 0.000 0.853 257 R HN 0.448 nan 8.270 nan 0.000 0.433 258 D N -0.324 120.129 120.400 0.090 0.000 2.183 258 D HA -0.155 4.481 4.640 -0.006 0.000 0.203 258 D C 1.657 178.062 176.300 0.174 0.000 0.969 258 D CA 0.852 54.912 54.000 0.100 0.000 0.842 258 D CB -0.368 40.479 40.800 0.078 0.000 0.957 258 D HN 0.239 nan 8.370 nan 0.000 0.484 259 F N 1.845 121.899 119.950 0.172 0.000 2.126 259 F HA -0.144 4.379 4.527 -0.006 0.000 0.299 259 F C 2.069 177.872 175.800 0.006 0.000 1.096 259 F CA 1.027 59.143 58.000 0.193 0.000 1.255 259 F CB -0.351 38.861 39.000 0.354 0.000 0.997 259 F HN -0.162 nan 8.300 nan 0.000 0.479 260 I N 0.226 120.605 120.570 -0.319 0.000 2.202 260 I HA -0.257 3.909 4.170 -0.006 0.000 0.242 260 I C 2.739 178.676 176.117 -0.299 0.000 1.091 260 I CA 1.198 62.233 61.300 -0.443 0.000 1.368 260 I CB -0.987 36.869 38.000 -0.240 0.000 1.058 260 I HN 0.236 nan 8.210 nan 0.000 0.410 261 A N 0.910 123.674 122.820 -0.093 0.000 1.858 261 A HA -0.175 4.141 4.320 -0.006 0.000 0.216 261 A C 2.381 179.943 177.584 -0.038 0.000 1.190 261 A CA 1.461 53.511 52.037 0.021 0.000 0.617 261 A CB -0.399 18.619 19.000 0.031 0.000 0.827 261 A HN 0.245 nan 8.150 nan 0.000 0.443 262 R N -0.361 120.104 120.500 -0.058 0.000 2.075 262 R HA 0.024 4.360 4.340 -0.006 0.000 0.226 262 R C 0.832 177.075 176.300 -0.096 0.000 1.114 262 R CA 1.547 57.623 56.100 -0.039 0.000 0.972 262 R CB -0.524 29.783 30.300 0.011 0.000 0.869 262 R HN 0.620 nan 8.270 nan 0.000 0.437 263 D N -0.637 119.648 120.400 -0.191 0.000 3.239 263 D HA -0.010 4.626 4.640 -0.006 0.000 0.265 263 D C 1.828 177.878 176.300 -0.416 0.000 1.442 263 D CA -0.187 53.708 54.000 -0.175 0.000 1.178 263 D CB -0.392 40.467 40.800 0.098 0.000 1.198 263 D HN -0.083 nan 8.370 nan 0.000 0.366 264 L N 2.175 122.904 121.223 -0.823 0.000 2.017 264 L HA 0.058 4.395 4.340 -0.006 0.000 0.208 264 L C 2.168 178.593 176.870 -0.741 0.000 1.073 264 L CA 2.304 56.600 54.840 -0.907 0.000 0.745 264 L CB -1.071 40.165 42.059 -1.371 0.000 0.894 264 L HN 0.121 nan 8.230 nan 0.000 0.432 265 G N -0.294 107.976 108.800 -0.884 0.000 2.545 265 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.217 265 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.217 265 G C -0.600 173.590 174.900 -1.184 0.000 1.218 265 G CA 1.036 45.306 45.100 -1.384 0.000 0.787 265 G HN 0.372 nan 8.290 nan 0.000 0.571 266 P HA -0.032 nan 4.420 nan 0.000 0.215 266 P C 2.074 179.230 177.300 -0.240 0.000 1.153 266 P CA 1.891 64.772 63.100 -0.365 0.000 0.853 266 P CB -0.237 31.345 31.700 -0.198 0.000 0.788 267 T N -0.406 113.994 114.554 -0.258 0.000 2.777 267 T HA -0.086 4.260 4.350 -0.006 0.000 0.266 267 T C 1.789 176.411 174.700 -0.130 0.000 1.040 267 T CA 0.992 63.001 62.100 -0.152 0.000 1.141 267 T CB -0.933 67.859 68.868 -0.126 0.000 0.868 267 T HN 0.040 nan 8.240 nan 0.000 0.444 268 L N 0.635 121.737 121.223 -0.202 0.000 2.046 268 L HA -0.108 4.229 4.340 -0.006 0.000 0.208 268 L C 2.983 179.833 176.870 -0.033 0.000 1.077 268 L CA 1.248 56.019 54.840 -0.115 0.000 0.747 268 L CB -0.567 41.384 42.059 -0.180 0.000 0.896 268 L HN 0.263 nan 8.230 nan 0.000 0.432 269 A N -0.134 122.648 122.820 -0.065 0.000 1.933 269 A HA -0.188 4.128 4.320 -0.006 0.000 0.218 269 A C 1.715 179.306 177.584 0.012 0.000 1.175 269 A CA 1.760 53.816 52.037 0.031 0.000 0.628 269 A CB -0.519 18.530 19.000 0.081 0.000 0.814 269 A HN 0.442 nan 8.150 nan 0.000 0.444 270 N N 0.119 118.806 118.700 -0.021 0.000 2.515 270 N HA 0.035 4.771 4.740 -0.006 0.000 0.191 270 N C 0.377 175.879 175.510 -0.014 0.000 1.182 270 N CA 0.756 53.790 53.050 -0.026 0.000 0.879 270 N CB 0.000 38.469 38.487 -0.030 0.000 0.984 270 N HN 0.596 nan 8.380 nan 0.000 0.453 271 S N -1.999 113.711 115.700 0.017 0.000 2.689 271 S HA 0.309 4.776 4.470 -0.006 0.000 0.306 271 S C 1.316 175.933 174.600 0.029 0.000 1.104 271 S CA -0.418 57.788 58.200 0.010 0.000 0.973 271 S CB 1.317 64.540 63.200 0.039 0.000 1.121 271 S HN 0.170 nan 8.310 nan 0.000 0.523 272 T N -1.691 112.798 114.554 -0.109 0.000 3.072 272 T HA -0.007 4.339 4.350 -0.006 0.000 0.266 272 T C 0.565 175.135 174.700 -0.218 0.000 1.127 272 T CA 0.749 62.770 62.100 -0.132 0.000 1.107 272 T CB -0.723 68.002 68.868 -0.237 0.000 0.910 272 T HN 0.746 nan 8.240 nan 0.000 0.513 273 H N 1.218 120.308 119.070 0.033 0.000 2.605 273 H HA 0.199 4.751 4.556 -0.006 0.000 0.308 273 H C 1.420 176.702 175.328 -0.077 0.000 1.080 273 H CA 0.366 56.390 56.048 -0.040 0.000 1.119 273 H CB -0.520 29.242 29.762 0.001 0.000 1.479 273 H HN 0.845 nan 8.280 nan 0.000 0.537 274 H N -0.855 118.240 119.070 0.041 0.000 2.456 274 H HA -0.039 4.514 4.556 -0.006 0.000 0.296 274 H C 1.321 176.658 175.328 0.016 0.000 1.079 274 H CA 0.975 57.032 56.048 0.016 0.000 1.322 274 H CB 0.114 29.875 29.762 -0.002 0.000 1.388 274 H HN 0.050 nan 8.280 nan 0.000 0.538 275 N N 0.982 119.397 118.700 -0.474 0.000 2.512 275 N HA -0.024 4.712 4.740 -0.006 0.000 0.183 275 N C -0.158 175.279 175.510 -0.122 0.000 1.073 275 N CA 0.431 53.339 53.050 -0.238 0.000 0.911 275 N CB 0.132 38.465 38.487 -0.258 0.000 0.964 275 N HN 0.197 nan 8.380 nan 0.000 0.447 276 V N 3.609 123.472 119.914 -0.085 0.000 2.540 276 V HA -0.040 4.076 4.120 -0.006 0.000 0.297 276 V C 0.869 176.854 176.094 -0.182 0.000 1.024 276 V CA -0.111 62.130 62.300 -0.098 0.000 1.105 276 V CB 0.200 32.004 31.823 -0.030 0.000 0.938 276 V HN 0.118 nan 8.190 nan 0.000 0.482 277 R N 3.703 123.998 120.500 -0.341 0.000 2.594 277 R HA 0.434 4.770 4.340 -0.006 0.000 0.272 277 R C -0.445 175.653 176.300 -0.336 0.000 1.074 277 R CA -0.704 55.153 56.100 -0.405 0.000 1.105 277 R CB 0.535 30.384 30.300 -0.751 0.000 1.008 277 R HN 0.557 nan 8.270 nan 0.000 0.472 278 L N 2.899 123.999 121.223 -0.206 0.000 2.313 278 L HA 0.446 4.783 4.340 -0.006 0.000 0.283 278 L C -1.129 175.656 176.870 -0.142 0.000 1.013 278 L CA -0.274 54.454 54.840 -0.187 0.000 0.816 278 L CB 1.193 43.149 42.059 -0.173 0.000 1.236 278 L HN 0.440 nan 8.230 nan 0.000 0.419 279 L N 5.931 127.055 121.223 -0.166 0.000 2.341 279 L HA 0.570 4.906 4.340 -0.006 0.000 0.278 279 L C 0.230 177.039 176.870 -0.102 0.000 1.005 279 L CA -0.767 54.004 54.840 -0.115 0.000 0.818 279 L CB 1.722 43.707 42.059 -0.123 0.000 1.259 279 L HN 0.780 nan 8.230 nan 0.000 0.418 280 M N 1.667 121.219 119.600 -0.080 0.000 2.336 280 M HA 0.516 4.992 4.480 -0.006 0.000 0.256 280 M C 0.726 176.972 176.300 -0.091 0.000 1.176 280 M CA -0.313 54.944 55.300 -0.072 0.000 0.948 280 M CB 0.945 33.523 32.600 -0.037 0.000 1.393 280 M HN 0.480 nan 8.290 nan 0.000 0.528 281 L N 0.173 121.336 121.223 -0.101 0.000 3.911 281 L HA -0.365 3.971 4.340 -0.006 0.000 0.053 281 L C 0.395 177.023 176.870 -0.403 0.000 4.160 281 L CA 3.086 57.752 54.840 -0.290 0.000 0.837 281 L CB -1.861 40.055 42.059 -0.238 0.000 3.418 281 L HN 1.168 nan 8.230 nan 0.000 0.897 282 D N 0.126 120.321 120.400 -0.342 0.000 2.723 282 D HA -0.106 4.531 4.640 -0.006 0.000 0.236 282 D C -0.372 175.371 176.300 -0.928 0.000 1.138 282 D CA 1.396 55.120 54.000 -0.460 0.000 0.676 282 D CB -0.731 39.879 40.800 -0.316 0.000 1.069 282 D HN 0.710 nan 8.370 nan 0.000 0.430 283 D N -1.058 118.871 120.400 -0.784 0.000 2.664 283 D HA 0.204 4.840 4.640 -0.006 0.000 0.292 283 D C -0.364 175.693 176.300 -0.406 0.000 1.214 283 D CA -0.438 53.130 54.000 -0.721 0.000 0.932 283 D CB 0.802 41.180 40.800 -0.704 0.000 1.420 283 D HN -0.109 nan 8.370 nan 0.000 0.471 284 Q N 0.502 120.153 119.800 -0.249 0.000 2.386 284 Q HA 0.080 4.416 4.340 -0.006 0.000 0.282 284 Q C 0.986 176.899 176.000 -0.145 0.000 1.050 284 Q CA 0.290 56.033 55.803 -0.100 0.000 0.918 284 Q CB 0.344 29.047 28.738 -0.058 0.000 1.266 284 Q HN 0.524 nan 8.270 nan 0.000 0.423 285 R N 0.924 121.372 120.500 -0.088 0.000 2.307 285 R HA -0.092 4.244 4.340 -0.006 0.000 0.199 285 R C 1.575 177.829 176.300 -0.076 0.000 1.000 285 R CA 0.808 56.860 56.100 -0.080 0.000 1.023 285 R CB -0.618 29.654 30.300 -0.047 0.000 0.908 285 R HN 0.463 nan 8.270 nan 0.000 0.473 286 L N -0.772 120.395 121.223 -0.094 0.000 2.261 286 L HA -0.008 4.329 4.340 -0.006 0.000 0.216 286 L C 1.607 178.462 176.870 -0.024 0.000 1.114 286 L CA 1.461 56.257 54.840 -0.073 0.000 0.777 286 L CB -0.580 41.422 42.059 -0.096 0.000 0.910 286 L HN 0.133 nan 8.230 nan 0.000 0.440 287 L N -0.481 120.710 121.223 -0.053 0.000 2.599 287 L HA 0.189 4.526 4.340 -0.006 0.000 0.230 287 L C 0.593 177.549 176.870 0.144 0.000 1.141 287 L CA 0.005 54.857 54.840 0.020 0.000 0.877 287 L CB -0.178 41.690 42.059 -0.318 0.000 1.009 287 L HN 0.231 nan 8.230 nan 0.000 0.447 288 L N 0.296 121.564 121.223 0.076 0.000 2.334 288 L HA 0.314 4.650 4.340 -0.006 0.000 0.272 288 L C -1.344 175.595 176.870 0.116 0.000 1.020 288 L CA -1.583 53.327 54.840 0.118 0.000 0.812 288 L CB 1.376 43.476 42.059 0.068 0.000 1.264 288 L HN -0.208 nan 8.230 nan 0.000 0.439 289 P HA -0.072 nan 4.420 nan 0.000 0.245 289 P C 1.037 178.482 177.300 0.242 0.000 1.206 289 P CA 0.653 63.866 63.100 0.187 0.000 0.781 289 P CB 0.080 31.878 31.700 0.164 0.000 0.994 290 H N -0.432 118.735 119.070 0.161 0.000 2.321 290 H HA -0.190 4.362 4.556 -0.006 0.000 0.295 290 H C 1.462 176.895 175.328 0.175 0.000 1.102 290 H CA 2.227 58.367 56.048 0.154 0.000 1.266 290 H CB -0.879 28.965 29.762 0.136 0.000 1.363 290 H HN 0.039 nan 8.280 nan 0.000 0.492 291 W N 0.469 121.701 121.300 -0.113 0.000 2.363 291 W HA -0.045 4.612 4.660 -0.006 0.000 0.296 291 W C 2.890 179.302 176.519 -0.178 0.000 1.212 291 W CA 1.970 59.204 57.345 -0.184 0.000 1.260 291 W CB -0.805 28.607 29.460 -0.081 0.000 1.131 291 W HN 0.393 nan 8.180 nan 0.000 0.530 292 A N 0.235 123.132 122.820 0.128 0.000 1.877 292 A HA -0.237 4.079 4.320 -0.006 0.000 0.216 292 A C 1.930 179.425 177.584 -0.148 0.000 1.186 292 A CA 2.117 54.137 52.037 -0.029 0.000 0.620 292 A CB -0.709 18.371 19.000 0.133 0.000 0.822 292 A HN 0.279 nan 8.150 nan 0.000 0.443 293 K N -0.482 119.964 120.400 0.076 0.000 1.978 293 K HA -0.107 4.209 4.320 -0.006 0.000 0.214 293 K C 1.873 178.431 176.600 -0.070 0.000 1.049 293 K CA 1.639 58.006 56.287 0.134 0.000 0.939 293 K CB -0.639 31.952 32.500 0.152 0.000 0.721 293 K HN 0.248 nan 8.250 nan 0.000 0.441 294 V N 1.089 120.873 119.914 -0.217 0.000 2.277 294 V HA -0.301 3.816 4.120 -0.006 0.000 0.253 294 V C 2.261 178.234 176.094 -0.202 0.000 1.067 294 V CA 1.993 64.138 62.300 -0.258 0.000 1.047 294 V CB -0.601 30.944 31.823 -0.463 0.000 0.649 294 V HN 0.142 nan 8.190 nan 0.000 0.447 295 V N -0.855 118.932 119.914 -0.212 0.000 2.346 295 V HA -0.126 3.990 4.120 -0.006 0.000 0.244 295 V C 2.136 178.105 176.094 -0.209 0.000 1.037 295 V CA 1.754 63.947 62.300 -0.179 0.000 1.029 295 V CB -0.410 31.331 31.823 -0.137 0.000 0.663 295 V HN 0.418 nan 8.190 nan 0.000 0.454 296 L N 0.574 121.592 121.223 -0.342 0.000 2.270 296 L HA -0.040 4.297 4.340 -0.006 0.000 0.210 296 L C 2.594 179.316 176.870 -0.247 0.000 1.104 296 L CA 1.496 56.052 54.840 -0.472 0.000 0.804 296 L CB -0.728 40.647 42.059 -1.140 0.000 0.937 296 L HN 0.549 nan 8.230 nan 0.000 0.450 297 T N -3.806 110.689 114.554 -0.099 0.000 3.163 297 T HA -0.112 4.234 4.350 -0.006 0.000 0.260 297 T C 0.627 175.317 174.700 -0.016 0.000 1.156 297 T CA 0.088 62.211 62.100 0.037 0.000 1.072 297 T CB -0.385 68.539 68.868 0.093 0.000 0.937 297 T HN 0.067 nan 8.240 nan 0.000 0.528 298 D N 2.489 122.853 120.400 -0.060 0.000 2.396 298 D HA 0.254 4.890 4.640 -0.006 0.000 0.225 298 D C -1.611 174.651 176.300 -0.063 0.000 1.121 298 D CA -2.803 51.164 54.000 -0.054 0.000 0.853 298 D CB 1.908 42.672 40.800 -0.059 0.000 1.043 298 D HN 0.043 nan 8.370 nan 0.000 0.500 299 P HA -0.078 nan 4.420 nan 0.000 0.230 299 P C 0.868 178.106 177.300 -0.103 0.000 1.158 299 P CA 0.530 63.585 63.100 -0.076 0.000 0.769 299 P CB 0.672 32.335 31.700 -0.061 0.000 0.807 300 E N 0.372 120.528 120.200 -0.073 0.000 2.158 300 E HA 0.017 4.363 4.350 -0.006 0.000 0.191 300 E C 2.116 178.707 176.600 -0.015 0.000 0.982 300 E CA 1.014 57.378 56.400 -0.060 0.000 0.823 300 E CB -0.850 28.841 29.700 -0.014 0.000 0.766 300 E HN 0.094 nan 8.360 nan 0.000 0.468 301 A N 0.479 123.293 122.820 -0.011 0.000 1.897 301 A HA 0.075 4.392 4.320 -0.006 0.000 0.215 301 A C 2.346 179.908 177.584 -0.037 0.000 1.181 301 A CA 1.526 53.574 52.037 0.019 0.000 0.620 301 A CB -0.733 18.247 19.000 -0.035 0.000 0.821 301 A HN 0.303 nan 8.150 nan 0.000 0.443 302 A N 1.242 123.998 122.820 -0.107 0.000 1.933 302 A HA -0.177 4.139 4.320 -0.006 0.000 0.218 302 A C 2.066 179.559 177.584 -0.153 0.000 1.175 302 A CA 1.873 53.829 52.037 -0.134 0.000 0.628 302 A CB -0.564 18.357 19.000 -0.131 0.000 0.814 302 A HN 0.700 nan 8.150 nan 0.000 0.444 303 K N -1.589 118.664 120.400 -0.244 0.000 2.360 303 K HA -0.143 4.173 4.320 -0.006 0.000 0.201 303 K C 1.287 177.675 176.600 -0.354 0.000 1.046 303 K CA 1.684 57.771 56.287 -0.334 0.000 0.945 303 K CB -0.458 31.757 32.500 -0.475 0.000 0.750 303 K HN 0.616 nan 8.250 nan 0.000 0.464 304 Y N 1.014 121.263 120.300 -0.086 0.000 2.478 304 Y HA 0.148 4.694 4.550 -0.006 0.000 0.261 304 Y C 0.481 176.320 175.900 -0.102 0.000 1.127 304 Y CA -0.745 57.294 58.100 -0.101 0.000 1.288 304 Y CB 1.004 39.378 38.460 -0.144 0.000 1.084 304 Y HN -0.202 nan 8.280 nan 0.000 0.530 305 V N 0.898 120.827 119.914 0.025 0.000 2.348 305 V HA 0.002 4.118 4.120 -0.006 0.000 0.270 305 V C 0.700 176.798 176.094 0.006 0.000 1.037 305 V CA -0.233 62.058 62.300 -0.015 0.000 0.872 305 V CB 0.879 32.661 31.823 -0.068 0.000 1.002 305 V HN 0.325 nan 8.190 nan 0.000 0.464 306 H N 4.040 123.065 119.070 -0.076 0.000 2.436 306 H HA 0.343 4.895 4.556 -0.006 0.000 0.294 306 H C 0.801 176.111 175.328 -0.030 0.000 1.048 306 H CA 1.189 57.204 56.048 -0.055 0.000 1.353 306 H CB 0.497 30.208 29.762 -0.086 0.000 1.414 306 H HN 0.753 nan 8.280 nan 0.000 0.536 307 G N -0.827 107.940 108.800 -0.055 0.000 2.601 307 G HA2 0.409 4.365 3.960 -0.006 0.000 0.291 307 G HA3 0.409 4.365 3.960 -0.006 0.000 0.291 307 G C -1.652 173.241 174.900 -0.011 0.000 1.456 307 G CA -0.712 44.355 45.100 -0.055 0.000 0.804 307 G HN 0.148 nan 8.290 nan 0.000 0.499 308 I N 1.205 121.793 120.570 0.031 0.000 2.339 308 I HA 0.578 4.744 4.170 -0.006 0.000 0.290 308 I C 0.606 176.774 176.117 0.085 0.000 0.994 308 I CA -0.704 60.614 61.300 0.030 0.000 1.191 308 I CB 1.889 39.909 38.000 0.033 0.000 1.343 308 I HN 0.631 nan 8.210 nan 0.000 0.458 309 A N 6.701 129.550 122.820 0.048 0.000 2.301 309 A HA 0.796 5.112 4.320 -0.006 0.000 0.312 309 A C -0.377 177.209 177.584 0.003 0.000 1.182 309 A CA -0.502 51.604 52.037 0.115 0.000 0.826 309 A CB 1.094 20.161 19.000 0.111 0.000 1.134 309 A HN 0.620 nan 8.150 nan 0.000 0.501 310 V N 0.461 120.390 119.914 0.026 0.000 2.735 310 V HA 0.735 4.851 4.120 -0.006 0.000 0.310 310 V C -0.773 175.372 176.094 0.085 0.000 1.061 310 V CA -0.864 61.422 62.300 -0.024 0.000 0.913 310 V CB 1.433 33.242 31.823 -0.023 0.000 1.005 310 V HN 0.859 nan 8.190 nan 0.000 0.428 311 H N 3.742 122.745 119.070 -0.112 0.000 2.533 311 H HA 0.491 5.044 4.556 -0.006 0.000 0.343 311 H C 0.185 175.514 175.328 0.002 0.000 1.160 311 H CA -0.629 55.374 56.048 -0.075 0.000 1.218 311 H CB 1.602 31.416 29.762 0.088 0.000 1.566 311 H HN 0.981 nan 8.280 nan 0.000 0.522 312 W N 2.556 123.668 121.300 -0.314 0.000 2.576 312 W HA -0.052 4.604 4.660 -0.006 0.000 0.275 312 W C 0.665 177.059 176.519 -0.209 0.000 1.241 312 W CA 0.101 57.269 57.345 -0.295 0.000 1.328 312 W CB -1.391 27.885 29.460 -0.306 0.000 1.092 312 W HN 0.659 nan 8.180 nan 0.000 0.586 313 Y N 1.659 122.087 120.300 0.213 0.000 2.248 313 Y HA -0.307 4.239 4.550 -0.006 0.000 0.274 313 Y C 2.249 178.150 175.900 0.002 0.000 1.277 313 Y CA 2.542 60.661 58.100 0.033 0.000 1.140 313 Y CB -1.224 37.345 38.460 0.182 0.000 0.934 313 Y HN -0.025 nan 8.280 nan 0.000 0.529 314 L N -0.664 120.539 121.223 -0.033 0.000 2.857 314 L HA 0.110 4.446 4.340 -0.006 0.000 0.249 314 L C 0.955 177.520 176.870 -0.507 0.000 1.172 314 L CA -0.208 54.380 54.840 -0.421 0.000 0.980 314 L CB -0.028 41.864 42.059 -0.277 0.000 1.299 314 L HN 0.043 nan 8.230 nan 0.000 0.535 315 D N 1.616 121.860 120.400 -0.260 0.000 2.149 315 D HA -0.261 4.375 4.640 -0.006 0.000 0.194 315 D C 1.972 178.173 176.300 -0.165 0.000 1.001 315 D CA 1.805 55.713 54.000 -0.153 0.000 0.849 315 D CB -0.168 40.607 40.800 -0.043 0.000 0.939 315 D HN 0.491 nan 8.370 nan 0.000 0.449 316 F N 0.597 120.497 119.950 -0.083 0.000 2.216 316 F HA -0.072 4.452 4.527 -0.006 0.000 0.300 316 F C 1.780 177.574 175.800 -0.010 0.000 1.085 316 F CA 0.550 58.526 58.000 -0.040 0.000 1.326 316 F CB -0.952 38.023 39.000 -0.043 0.000 1.027 316 F HN 0.006 nan 8.300 nan 0.000 0.497 317 L N -1.235 119.645 121.223 -0.571 0.000 2.667 317 L HA 0.642 4.978 4.340 -0.006 0.000 0.232 317 L C 0.463 177.217 176.870 -0.194 0.000 1.138 317 L CA 0.112 54.785 54.840 -0.279 0.000 0.921 317 L CB -0.155 41.720 42.059 -0.306 0.000 1.180 317 L HN 0.071 nan 8.230 nan 0.000 0.487 318 A N 0.740 123.440 122.820 -0.201 0.000 2.536 318 A HA 0.766 5.082 4.320 -0.006 0.000 0.329 318 A C -2.681 174.837 177.584 -0.110 0.000 1.321 318 A CA -1.353 50.602 52.037 -0.137 0.000 0.804 318 A CB 0.039 18.951 19.000 -0.146 0.000 1.126 318 A HN 0.026 nan 8.150 nan 0.000 0.480 319 P HA 0.153 nan 4.420 nan 0.000 0.266 319 P C 1.192 178.380 177.300 -0.188 0.000 1.195 319 P CA 0.583 63.622 63.100 -0.103 0.000 0.768 319 P CB 1.005 32.663 31.700 -0.070 0.000 0.838 320 A N 4.458 127.095 122.820 -0.305 0.000 1.859 320 A HA -0.284 4.032 4.320 -0.006 0.000 0.217 320 A C 2.129 179.325 177.584 -0.647 0.000 1.198 320 A CA 2.186 53.893 52.037 -0.550 0.000 0.629 320 A CB -1.291 17.166 19.000 -0.904 0.000 0.830 320 A HN 0.584 nan 8.150 nan 0.000 0.446 321 K N -0.552 119.435 120.400 -0.690 0.000 2.015 321 K HA -0.218 4.099 4.320 -0.006 0.000 0.216 321 K C 2.111 178.667 176.600 -0.073 0.000 1.052 321 K CA 1.786 57.919 56.287 -0.258 0.000 0.937 321 K CB -0.436 32.053 32.500 -0.019 0.000 0.719 321 K HN 0.402 nan 8.250 nan 0.000 0.446 322 A N 0.078 122.857 122.820 -0.068 0.000 2.076 322 A HA -0.168 4.148 4.320 -0.006 0.000 0.220 322 A C 1.982 179.560 177.584 -0.010 0.000 1.160 322 A CA 2.303 54.327 52.037 -0.022 0.000 0.653 322 A CB -0.730 18.255 19.000 -0.024 0.000 0.801 322 A HN 0.726 nan 8.150 nan 0.000 0.455 323 T N -2.768 111.764 114.554 -0.037 0.000 3.587 323 T HA 0.206 4.552 4.350 -0.006 0.000 0.221 323 T C 1.799 176.518 174.700 0.032 0.000 0.921 323 T CA 0.527 62.624 62.100 -0.005 0.000 1.426 323 T CB -0.787 68.059 68.868 -0.035 0.000 1.340 323 T HN 0.133 nan 8.240 nan 0.000 0.423 324 L N 1.573 122.806 121.223 0.016 0.000 1.990 324 L HA 0.032 4.369 4.340 -0.006 0.000 0.213 324 L C 3.153 180.143 176.870 0.201 0.000 1.072 324 L CA 1.841 56.745 54.840 0.107 0.000 0.755 324 L CB -1.444 40.682 42.059 0.112 0.000 0.889 324 L HN 0.610 nan 8.230 nan 0.000 0.432 325 G N -0.193 108.727 108.800 0.200 0.000 2.480 325 G HA2 -0.351 3.606 3.960 -0.006 0.000 0.216 325 G HA3 -0.351 3.606 3.960 -0.006 0.000 0.216 325 G C 1.442 176.454 174.900 0.187 0.000 1.200 325 G CA 1.068 46.367 45.100 0.333 0.000 0.782 325 G HN 0.337 nan 8.290 nan 0.000 0.554 326 E N 0.363 120.631 120.200 0.112 0.000 2.085 326 E HA -0.108 4.238 4.350 -0.006 0.000 0.194 326 E C 2.663 179.284 176.600 0.035 0.000 0.994 326 E CA 1.818 58.252 56.400 0.058 0.000 0.801 326 E CB -0.825 28.902 29.700 0.045 0.000 0.743 326 E HN 0.335 nan 8.360 nan 0.000 0.453 327 T N 0.140 114.750 114.554 0.094 0.000 2.684 327 T HA -0.210 4.136 4.350 -0.006 0.000 0.267 327 T C 1.666 176.434 174.700 0.114 0.000 1.036 327 T CA 1.514 63.705 62.100 0.151 0.000 1.148 327 T CB -0.574 68.406 68.868 0.187 0.000 0.863 327 T HN 0.402 nan 8.240 nan 0.000 0.436 328 H N 1.130 120.193 119.070 -0.012 0.000 2.353 328 H HA -0.069 4.483 4.556 -0.006 0.000 0.300 328 H C 2.654 177.883 175.328 -0.164 0.000 1.090 328 H CA 1.916 57.883 56.048 -0.134 0.000 1.327 328 H CB -0.023 29.462 29.762 -0.462 0.000 1.383 328 H HN 0.114 nan 8.280 nan 0.000 0.508 329 R N 0.661 121.069 120.500 -0.153 0.000 2.094 329 R HA -0.138 4.198 4.340 -0.006 0.000 0.239 329 R C 2.752 178.871 176.300 -0.302 0.000 1.137 329 R CA 1.850 57.843 56.100 -0.179 0.000 0.943 329 R CB -0.639 29.624 30.300 -0.062 0.000 0.850 329 R HN 0.384 nan 8.270 nan 0.000 0.433 330 L N -1.498 119.492 121.223 -0.390 0.000 2.179 330 L HA 0.069 4.405 4.340 -0.006 0.000 0.208 330 L C 0.345 176.582 176.870 -1.055 0.000 1.096 330 L CA 0.721 55.090 54.840 -0.785 0.000 0.779 330 L CB 0.018 41.436 42.059 -1.069 0.000 0.922 330 L HN 0.066 nan 8.230 nan 0.000 0.443 331 F N -0.729 119.144 119.950 -0.129 0.000 2.646 331 F HA 0.311 4.835 4.527 -0.006 0.000 0.336 331 F C -1.778 173.907 175.800 -0.192 0.000 1.437 331 F CA -1.472 56.455 58.000 -0.122 0.000 1.142 331 F CB 0.422 39.381 39.000 -0.068 0.000 1.530 331 F HN -0.180 nan 8.300 nan 0.000 0.591 332 P HA -0.072 nan 4.420 nan 0.000 0.226 332 P C 0.539 177.778 177.300 -0.103 0.000 1.153 332 P CA 1.156 63.989 63.100 -0.444 0.000 0.777 332 P CB 0.359 31.765 31.700 -0.489 0.000 0.794 333 N N -0.792 117.893 118.700 -0.024 0.000 2.336 333 N HA 0.027 4.763 4.740 -0.006 0.000 0.189 333 N C -0.015 175.494 175.510 -0.001 0.000 1.113 333 N CA 0.536 53.590 53.050 0.008 0.000 0.858 333 N CB -0.032 38.459 38.487 0.006 0.000 0.970 333 N HN 0.060 nan 8.380 nan 0.000 0.471 334 T N 2.774 117.341 114.554 0.021 0.000 2.874 334 T HA 0.270 4.616 4.350 -0.006 0.000 0.321 334 T C 0.492 175.200 174.700 0.014 0.000 1.075 334 T CA -0.750 61.337 62.100 -0.023 0.000 0.966 334 T CB 0.497 69.357 68.868 -0.014 0.000 1.001 334 T HN 0.118 nan 8.240 nan 0.000 0.476 335 M N 3.403 122.972 119.600 -0.052 0.000 2.246 335 M HA 0.245 4.721 4.480 -0.006 0.000 0.327 335 M C -0.864 175.509 176.300 0.122 0.000 1.090 335 M CA 0.503 55.834 55.300 0.053 0.000 1.087 335 M CB -0.282 32.341 32.600 0.037 0.000 1.587 335 M HN 0.349 nan 8.290 nan 0.000 0.444 336 L N 3.999 125.334 121.223 0.186 0.000 2.295 336 L HA 0.682 5.018 4.340 -0.006 0.000 0.285 336 L C -1.121 175.903 176.870 0.257 0.000 1.035 336 L CA -0.267 54.691 54.840 0.195 0.000 0.806 336 L CB 1.105 43.277 42.059 0.189 0.000 1.214 336 L HN 0.845 nan 8.230 nan 0.000 0.426 337 F N 3.087 123.075 119.950 0.062 0.000 2.574 337 F HA 0.670 5.193 4.527 -0.006 0.000 0.313 337 F C -0.437 175.362 175.800 -0.002 0.000 1.130 337 F CA -0.703 57.329 58.000 0.053 0.000 0.936 337 F CB 1.457 40.534 39.000 0.128 0.000 1.219 337 F HN 0.406 nan 8.300 nan 0.000 0.445 338 A N 3.421 125.781 122.820 -0.766 0.000 2.279 338 A HA 0.474 4.790 4.320 -0.006 0.000 0.306 338 A C 0.405 177.476 177.584 -0.855 0.000 1.300 338 A CA 0.214 51.858 52.037 -0.657 0.000 0.925 338 A CB 0.050 18.669 19.000 -0.636 0.000 1.152 338 A HN 0.988 nan 8.150 nan 0.000 0.544 339 S N 1.155 116.636 115.700 -0.365 0.000 2.540 339 S HA 0.292 4.759 4.470 -0.006 0.000 0.218 339 S C 0.211 174.607 174.600 -0.341 0.000 0.977 339 S CA 0.226 58.355 58.200 -0.119 0.000 0.918 339 S CB 0.060 63.406 63.200 0.243 0.000 0.806 339 S HN 0.827 nan 8.310 nan 0.000 0.496 340 E N -0.379 119.443 120.200 -0.631 0.000 2.537 340 E HA 0.555 4.901 4.350 -0.006 0.000 0.301 340 E C -2.022 174.024 176.600 -0.923 0.000 0.990 340 E CA -0.420 55.515 56.400 -0.776 0.000 0.828 340 E CB 1.469 30.511 29.700 -1.097 0.000 1.243 340 E HN 0.320 nan 8.360 nan 0.000 0.414 341 A N 2.011 124.213 122.820 -1.031 0.000 2.572 341 A HA 0.872 5.188 4.320 -0.006 0.000 0.295 341 A C -1.128 176.046 177.584 -0.683 0.000 1.072 341 A CA -0.381 50.778 52.037 -1.463 0.000 0.691 341 A CB 1.165 18.683 19.000 -2.469 0.000 1.291 341 A HN 0.960 nan 8.150 nan 0.000 0.404 342 C N 0.158 119.297 119.300 -0.268 0.000 3.090 342 C HA 0.758 5.215 4.460 -0.006 0.000 0.347 342 C C 0.087 175.532 174.990 0.758 0.000 1.147 342 C CA -0.356 58.874 59.018 0.354 0.000 1.305 342 C CB 0.354 28.390 27.740 0.494 0.000 1.692 342 C HN 2.271 nan 8.230 nan 0.000 0.506 343 V N 1.200 121.586 119.914 0.787 0.000 2.872 343 V HA 0.499 4.616 4.120 -0.006 0.000 0.302 343 V C 0.424 176.685 176.094 0.278 0.000 1.166 343 V CA 1.747 64.312 62.300 0.442 0.000 1.298 343 V CB 0.262 32.274 31.823 0.315 0.000 0.894 343 V HN 2.190 nan 8.190 nan 0.000 0.509 344 G N 2.435 111.334 108.800 0.166 0.000 2.417 344 G HA2 0.596 4.552 3.960 -0.006 0.000 0.282 344 G HA3 0.596 4.552 3.960 -0.006 0.000 0.282 344 G C -0.203 174.702 174.900 0.009 0.000 1.388 344 G CA 0.514 45.658 45.100 0.073 0.000 1.276 344 G HN 1.966 nan 8.290 nan 0.000 0.602 345 S N 1.409 117.147 115.700 0.063 0.000 1.244 345 S HA -0.174 4.292 4.470 -0.006 0.000 0.253 345 S C 0.764 175.381 174.600 0.028 0.000 0.573 345 S CA 1.279 59.559 58.200 0.134 0.000 1.010 345 S CB -1.502 61.879 63.200 0.302 0.000 0.807 345 S HN 0.745 nan 8.310 nan 0.000 0.490 346 K N 1.484 121.780 120.400 -0.174 0.000 2.144 346 K HA 0.444 4.760 4.320 -0.006 0.000 0.270 346 K C 1.257 177.664 176.600 -0.323 0.000 1.005 346 K CA 0.177 56.314 56.287 -0.251 0.000 0.932 346 K CB 0.183 32.397 32.500 -0.477 0.000 1.021 346 K HN 0.461 nan 8.250 nan 0.000 0.462 347 F N 2.147 122.069 119.950 -0.046 0.000 2.184 347 F HA -0.252 4.271 4.527 -0.006 0.000 0.301 347 F C 1.479 177.324 175.800 0.075 0.000 1.076 347 F CA 0.920 58.946 58.000 0.042 0.000 1.295 347 F CB -0.533 38.538 39.000 0.118 0.000 1.026 347 F HN 0.673 nan 8.300 nan 0.000 0.494 348 W N 1.290 122.062 121.300 -0.880 0.000 2.576 348 W HA 0.245 4.901 4.660 -0.006 0.000 0.270 348 W C 0.100 176.484 176.519 -0.224 0.000 1.255 348 W CA -0.054 56.948 57.345 -0.571 0.000 1.314 348 W CB -1.371 27.632 29.460 -0.762 0.000 1.101 348 W HN 0.124 nan 8.180 nan 0.000 0.595 349 E N 2.656 122.420 120.200 -0.726 0.000 2.290 349 E HA -0.003 4.343 4.350 -0.006 0.000 0.277 349 E C 0.398 176.868 176.600 -0.218 0.000 1.035 349 E CA -0.142 55.898 56.400 -0.599 0.000 0.873 349 E CB 0.772 29.986 29.700 -0.811 0.000 1.029 349 E HN 0.079 nan 8.360 nan 0.000 0.419 350 Q N 2.761 122.500 119.800 -0.102 0.000 2.340 350 Q HA 0.089 4.425 4.340 -0.006 0.000 0.249 350 Q C 0.043 176.023 176.000 -0.033 0.000 0.957 350 Q CA -0.203 55.584 55.803 -0.026 0.000 0.882 350 Q CB 1.347 30.101 28.738 0.026 0.000 1.235 350 Q HN 0.457 nan 8.270 nan 0.000 0.439 351 S N 2.035 117.742 115.700 0.011 0.000 2.343 351 S HA -0.021 4.445 4.470 -0.006 0.000 0.212 351 S C 0.372 174.972 174.600 0.000 0.000 1.033 351 S CA 0.823 59.050 58.200 0.045 0.000 1.004 351 S CB 0.176 63.442 63.200 0.110 0.000 0.977 351 S HN 0.569 nan 8.310 nan 0.000 0.427 352 V N 2.833 122.718 119.914 -0.048 0.000 2.384 352 V HA 0.406 4.523 4.120 -0.006 0.000 0.287 352 V C -0.418 175.540 176.094 -0.228 0.000 1.020 352 V CA -0.512 61.721 62.300 -0.112 0.000 0.850 352 V CB 1.232 32.991 31.823 -0.105 0.000 0.987 352 V HN 0.292 nan 8.190 nan 0.000 0.436 353 R N 5.163 125.451 120.500 -0.353 0.000 2.272 353 R HA 0.500 4.836 4.340 -0.006 0.000 0.323 353 R C -0.885 175.036 176.300 -0.631 0.000 1.002 353 R CA -0.633 54.991 56.100 -0.794 0.000 0.900 353 R CB 1.197 30.909 30.300 -0.980 0.000 1.151 353 R HN 0.597 nan 8.270 nan 0.000 0.507 354 L N 2.609 123.521 121.223 -0.518 0.000 2.615 354 L HA 0.021 4.357 4.340 -0.006 0.000 0.271 354 L C 1.285 178.108 176.870 -0.079 0.000 1.183 354 L CA 0.992 55.616 54.840 -0.359 0.000 0.933 354 L CB 0.451 42.025 42.059 -0.807 0.000 1.199 354 L HN 1.068 nan 8.230 nan 0.000 0.487 355 G N 2.083 110.884 108.800 0.001 0.000 2.157 355 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.239 355 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.239 355 G C 0.422 175.422 174.900 0.167 0.000 0.982 355 G CA 0.212 45.404 45.100 0.153 0.000 0.650 355 G HN 0.664 nan 8.290 nan 0.000 0.527 356 S N -0.198 115.525 115.700 0.038 0.000 2.546 356 S HA 0.197 4.663 4.470 -0.006 0.000 0.290 356 S C 1.157 175.827 174.600 0.116 0.000 1.262 356 S CA 0.670 58.904 58.200 0.057 0.000 1.083 356 S CB -0.002 63.148 63.200 -0.083 0.000 0.859 356 S HN 0.507 nan 8.310 nan 0.000 0.495 357 W N 4.536 125.842 121.300 0.010 0.000 2.576 357 W HA -0.019 4.637 4.660 -0.006 0.000 0.275 357 W C 1.391 177.881 176.519 -0.048 0.000 1.241 357 W CA 0.982 58.329 57.345 0.004 0.000 1.328 357 W CB -0.405 29.060 29.460 0.009 0.000 1.092 357 W HN 0.908 nan 8.180 nan 0.000 0.586 358 D N 0.667 121.089 120.400 0.037 0.000 2.123 358 D HA -0.224 4.412 4.640 -0.006 0.000 0.196 358 D C 2.098 178.340 176.300 -0.097 0.000 0.992 358 D CA 1.828 55.817 54.000 -0.017 0.000 0.833 358 D CB -0.079 40.752 40.800 0.052 0.000 0.954 358 D HN 0.038 nan 8.370 nan 0.000 0.455 359 R N -0.632 119.799 120.500 -0.115 0.000 2.115 359 R HA 0.066 4.403 4.340 -0.006 0.000 0.230 359 R C 2.455 178.586 176.300 -0.281 0.000 1.111 359 R CA 1.121 57.149 56.100 -0.121 0.000 0.976 359 R CB -0.394 29.828 30.300 -0.130 0.000 0.870 359 R HN 0.252 nan 8.270 nan 0.000 0.445 360 G N 0.832 109.320 108.800 -0.520 0.000 2.421 360 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.216 360 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.216 360 G C 1.415 175.674 174.900 -1.068 0.000 1.171 360 G CA 0.721 45.251 45.100 -0.951 0.000 0.775 360 G HN 0.158 nan 8.290 nan 0.000 0.543 361 M N 0.020 119.091 119.600 -0.881 0.000 2.229 361 M HA -0.056 4.420 4.480 -0.006 0.000 0.264 361 M C 2.693 179.021 176.300 0.047 0.000 1.063 361 M CA 1.077 56.193 55.300 -0.308 0.000 1.114 361 M CB -0.522 32.000 32.600 -0.131 0.000 1.387 361 M HN 0.268 nan 8.290 nan 0.000 0.420 362 Q N -0.189 119.675 119.800 0.107 0.000 2.112 362 Q HA -0.207 4.129 4.340 -0.006 0.000 0.206 362 Q C 1.960 178.284 176.000 0.541 0.000 0.987 362 Q CA 1.719 57.745 55.803 0.372 0.000 0.858 362 Q CB -0.282 28.737 28.738 0.468 0.000 0.905 362 Q HN 0.475 nan 8.270 nan 0.000 0.420 363 Y N 0.827 121.191 120.300 0.108 0.000 2.070 363 Y HA -0.235 4.311 4.550 -0.006 0.000 0.279 363 Y C 2.939 178.684 175.900 -0.259 0.000 1.134 363 Y CA 1.431 59.465 58.100 -0.110 0.000 1.113 363 Y CB -0.924 37.452 38.460 -0.141 0.000 0.981 363 Y HN 0.186 nan 8.280 nan 0.000 0.487 364 S N -0.924 114.862 115.700 0.144 0.000 2.383 364 S HA -0.282 4.185 4.470 -0.006 0.000 0.229 364 S C 2.016 176.691 174.600 0.125 0.000 1.030 364 S CA 1.585 59.919 58.200 0.223 0.000 1.002 364 S CB -1.030 62.535 63.200 0.608 0.000 0.829 364 S HN 0.636 nan 8.310 nan 0.000 0.467 365 H N 1.409 120.543 119.070 0.108 0.000 2.321 365 H HA -0.081 4.471 4.556 -0.006 0.000 0.300 365 H C 2.470 177.834 175.328 0.060 0.000 1.087 365 H CA 1.849 57.961 56.048 0.108 0.000 1.319 365 H CB -0.357 29.486 29.762 0.135 0.000 1.379 365 H HN 0.603 nan 8.280 nan 0.000 0.501 366 S N 0.068 115.768 115.700 -0.000 0.000 2.387 366 S HA -0.060 4.406 4.470 -0.006 0.000 0.226 366 S C 2.372 176.826 174.600 -0.243 0.000 1.026 366 S CA 0.882 59.098 58.200 0.026 0.000 0.972 366 S CB -0.391 63.140 63.200 0.551 0.000 0.814 366 S HN 0.433 nan 8.310 nan 0.000 0.477 367 I N 1.169 121.294 120.570 -0.740 0.000 2.208 367 I HA -0.180 3.986 4.170 -0.006 0.000 0.245 367 I C 2.302 178.102 176.117 -0.529 0.000 1.097 367 I CA 1.504 62.193 61.300 -1.019 0.000 1.363 367 I CB -0.384 36.593 38.000 -1.706 0.000 1.051 367 I HN 0.333 nan 8.210 nan 0.000 0.413 368 I N 0.073 120.431 120.570 -0.352 0.000 2.252 368 I HA -0.252 3.914 4.170 -0.006 0.000 0.245 368 I C 2.517 178.568 176.117 -0.110 0.000 1.102 368 I CA 1.504 62.736 61.300 -0.114 0.000 1.385 368 I CB -0.479 37.549 38.000 0.047 0.000 1.064 368 I HN 0.219 nan 8.210 nan 0.000 0.414 369 T N 0.396 114.855 114.554 -0.158 0.000 2.746 369 T HA -0.162 4.184 4.350 -0.006 0.000 0.267 369 T C 1.775 176.520 174.700 0.075 0.000 1.039 369 T CA 1.298 63.380 62.100 -0.031 0.000 1.142 369 T CB -0.373 68.444 68.868 -0.083 0.000 0.866 369 T HN 0.336 nan 8.240 nan 0.000 0.444 370 N N 1.075 119.787 118.700 0.021 0.000 2.069 370 N HA -0.017 4.719 4.740 -0.006 0.000 0.191 370 N C 1.848 177.372 175.510 0.024 0.000 1.031 370 N CA 1.054 54.147 53.050 0.072 0.000 0.852 370 N CB -0.280 38.284 38.487 0.128 0.000 1.018 370 N HN 0.350 nan 8.380 nan 0.000 0.423 371 L N 0.911 122.112 121.223 -0.036 0.000 2.275 371 L HA -0.059 4.277 4.340 -0.006 0.000 0.215 371 L C 1.957 178.728 176.870 -0.165 0.000 1.119 371 L CA 0.456 55.264 54.840 -0.054 0.000 0.790 371 L CB -0.123 41.931 42.059 -0.007 0.000 0.919 371 L HN 0.153 nan 8.230 nan 0.000 0.443 372 L N -1.941 119.159 121.223 -0.206 0.000 2.509 372 L HA -0.053 4.283 4.340 -0.006 0.000 0.222 372 L C 0.442 176.802 176.870 -0.850 0.000 1.123 372 L CA 0.333 54.893 54.840 -0.467 0.000 0.856 372 L CB 0.127 41.958 42.059 -0.381 0.000 0.985 372 L HN 0.200 nan 8.230 nan 0.000 0.456 373 Y N -0.702 119.391 120.300 -0.345 0.000 2.617 373 Y HA 0.252 4.798 4.550 -0.006 0.000 0.328 373 Y C 0.386 176.138 175.900 -0.245 0.000 0.946 373 Y CA -0.603 57.281 58.100 -0.361 0.000 1.241 373 Y CB -0.274 38.139 38.460 -0.078 0.000 1.226 373 Y HN 0.151 nan 8.280 nan 0.000 0.582 374 H N -3.007 115.994 119.070 -0.114 0.000 3.628 374 H HA -0.145 4.407 4.556 -0.006 0.000 0.173 374 H C -0.032 175.293 175.328 -0.005 0.000 0.941 374 H CA 0.577 56.545 56.048 -0.133 0.000 1.224 374 H CB -1.497 28.097 29.762 -0.281 0.000 0.992 374 H HN 0.112 nan 8.280 nan 0.000 0.383 375 V N 2.912 122.880 119.914 0.091 0.000 2.583 375 V HA 0.097 4.213 4.120 -0.006 0.000 0.287 375 V C 1.984 178.113 176.094 0.060 0.000 1.051 375 V CA 0.572 62.926 62.300 0.091 0.000 1.010 375 V CB 1.654 33.514 31.823 0.061 0.000 0.988 375 V HN 0.307 nan 8.190 nan 0.000 0.478 376 V N 1.661 121.635 119.914 0.101 0.000 3.608 376 V HA 0.612 4.728 4.120 -0.006 0.000 0.269 376 V C 0.702 176.781 176.094 -0.025 0.000 1.245 376 V CA 0.970 63.327 62.300 0.095 0.000 1.138 376 V CB -0.303 31.634 31.823 0.190 0.000 0.841 376 V HN 0.951 nan 8.190 nan 0.000 0.451 377 G N -1.556 107.130 108.800 -0.191 0.000 2.576 377 G HA2 0.473 4.429 3.960 -0.006 0.000 0.290 377 G HA3 0.473 4.429 3.960 -0.006 0.000 0.290 377 G C -2.627 171.842 174.900 -0.718 0.000 1.442 377 G CA -0.644 44.125 45.100 -0.551 0.000 0.792 377 G HN 0.275 nan 8.290 nan 0.000 0.491 378 W N 0.713 121.471 121.300 -0.903 0.000 3.097 378 W HA 0.637 5.294 4.660 -0.006 0.000 0.335 378 W C -0.782 175.458 176.519 -0.465 0.000 1.114 378 W CA -0.412 56.567 57.345 -0.610 0.000 1.231 378 W CB 2.508 31.780 29.460 -0.313 0.000 1.388 378 W HN 0.579 nan 8.180 nan 0.000 0.485 379 T N 3.839 117.953 114.554 -0.733 0.000 2.890 379 T HA 0.143 4.489 4.350 -0.006 0.000 0.295 379 T C -0.824 173.463 174.700 -0.688 0.000 0.993 379 T CA -0.605 61.207 62.100 -0.480 0.000 0.979 379 T CB 1.467 70.199 68.868 -0.227 0.000 0.967 379 T HN 0.344 nan 8.240 nan 0.000 0.441 380 D N 1.104 121.282 120.400 -0.370 0.000 2.360 380 D HA 0.153 4.789 4.640 -0.006 0.000 0.242 380 D C 0.381 176.662 176.300 -0.031 0.000 1.184 380 D CA -0.508 53.351 54.000 -0.236 0.000 0.930 380 D CB 0.879 41.751 40.800 0.120 0.000 1.161 380 D HN 0.564 nan 8.370 nan 0.000 0.447 381 W N 1.471 122.641 121.300 -0.217 0.000 1.648 381 W HA 0.084 4.741 4.660 -0.006 0.000 0.636 381 W C 0.366 176.813 176.519 -0.120 0.000 1.514 381 W CA -0.732 56.520 57.345 -0.155 0.000 1.535 381 W CB 0.034 29.412 29.460 -0.136 0.000 3.325 381 W HN 0.233 nan 8.180 nan 0.000 0.781 382 N N 2.613 120.982 118.700 -0.552 0.000 2.217 382 N HA -0.141 4.595 4.740 -0.006 0.000 0.268 382 N C 0.893 176.283 175.510 -0.200 0.000 1.290 382 N CA 0.639 53.328 53.050 -0.601 0.000 0.831 382 N CB 0.793 38.779 38.487 -0.834 0.000 1.057 382 N HN 0.343 nan 8.380 nan 0.000 0.481 383 L N 1.401 122.541 121.223 -0.138 0.000 2.042 383 L HA -0.133 4.204 4.340 -0.006 0.000 0.210 383 L C 1.088 178.029 176.870 0.119 0.000 1.076 383 L CA 1.201 56.020 54.840 -0.036 0.000 0.749 383 L CB -0.117 41.898 42.059 -0.072 0.000 0.893 383 L HN 0.606 nan 8.230 nan 0.000 0.432 384 A N -0.882 121.950 122.820 0.020 0.000 2.486 384 A HA 0.755 5.071 4.320 -0.006 0.000 0.300 384 A C -1.116 176.447 177.584 -0.034 0.000 1.048 384 A CA -0.450 51.601 52.037 0.025 0.000 0.696 384 A CB 1.511 20.517 19.000 0.009 0.000 1.278 384 A HN 0.028 nan 8.150 nan 0.000 0.405 385 L N 1.264 122.481 121.223 -0.009 0.000 2.359 385 L HA 0.471 4.807 4.340 -0.006 0.000 0.256 385 L C -0.169 176.712 176.870 0.018 0.000 1.026 385 L CA -1.243 53.600 54.840 0.004 0.000 0.828 385 L CB 2.325 44.388 42.059 0.007 0.000 1.406 385 L HN 0.975 nan 8.230 nan 0.000 0.413 386 N N 0.183 118.894 118.700 0.018 0.000 2.379 386 N HA 0.270 5.006 4.740 -0.006 0.000 0.260 386 N C -2.375 173.116 175.510 -0.031 0.000 1.254 386 N CA -1.708 51.340 53.050 -0.002 0.000 0.958 386 N CB -0.174 38.306 38.487 -0.010 0.000 1.208 386 N HN 0.190 nan 8.380 nan 0.000 0.532 387 P HA -0.049 nan 4.420 nan 0.000 0.230 387 P C 0.670 177.893 177.300 -0.128 0.000 1.158 387 P CA 0.973 64.031 63.100 -0.070 0.000 0.769 387 P CB 0.163 31.837 31.700 -0.043 0.000 0.807 388 E N -0.110 119.970 120.200 -0.201 0.000 2.299 388 E HA 0.065 4.411 4.350 -0.006 0.000 0.193 388 E C 0.850 177.187 176.600 -0.439 0.000 0.998 388 E CA 0.698 56.858 56.400 -0.400 0.000 0.851 388 E CB -0.369 28.975 29.700 -0.593 0.000 0.795 388 E HN 0.130 nan 8.360 nan 0.000 0.492 389 G N -0.126 108.565 108.800 -0.183 0.000 2.167 389 G HA2 -0.131 3.825 3.960 -0.006 0.000 0.194 389 G HA3 -0.131 3.825 3.960 -0.006 0.000 0.194 389 G C 0.080 175.204 174.900 0.374 0.000 1.027 389 G CA -0.030 45.124 45.100 0.089 0.000 0.717 389 G HN 0.619 nan 8.290 nan 0.000 0.501 390 G N -0.925 108.005 108.800 0.217 0.000 3.021 390 G HA2 0.877 4.833 3.960 -0.006 0.000 0.290 390 G HA3 0.877 4.833 3.960 -0.006 0.000 0.290 390 G C -3.030 172.001 174.900 0.217 0.000 1.291 390 G CA -0.579 44.751 45.100 0.383 0.000 0.834 390 G HN 0.210 nan 8.290 nan 0.000 0.564 391 P HA 0.143 nan 4.420 nan 0.000 0.269 391 P C -1.013 176.352 177.300 0.107 0.000 1.209 391 P CA -0.094 63.124 63.100 0.197 0.000 0.776 391 P CB 0.932 32.707 31.700 0.126 0.000 0.876 392 N N 2.580 121.290 118.700 0.016 0.000 2.500 392 N HA 0.056 4.792 4.740 -0.006 0.000 0.291 392 N C 1.089 176.397 175.510 -0.336 0.000 1.092 392 N CA -0.651 52.118 53.050 -0.467 0.000 0.890 392 N CB 1.031 38.943 38.487 -0.958 0.000 1.466 392 N HN 0.540 nan 8.380 nan 0.000 0.507 393 W N 3.843 124.956 121.300 -0.312 0.000 2.424 393 W HA 0.019 4.675 4.660 -0.006 0.000 0.264 393 W C -0.289 176.102 176.519 -0.213 0.000 1.229 393 W CA 0.390 57.617 57.345 -0.197 0.000 1.208 393 W CB -0.304 29.073 29.460 -0.139 0.000 1.127 393 W HN 0.260 nan 8.180 nan 0.000 0.588 394 V N 2.448 121.782 119.914 -0.967 0.000 3.176 394 V HA 0.231 4.347 4.120 -0.006 0.000 0.332 394 V C 1.050 176.721 176.094 -0.705 0.000 1.414 394 V CA -0.239 61.497 62.300 -0.940 0.000 1.133 394 V CB -0.724 30.347 31.823 -1.252 0.000 1.088 394 V HN 0.147 nan 8.190 nan 0.000 0.473 395 R N 0.558 120.564 120.500 -0.825 0.000 3.641 395 R HA -0.205 4.131 4.340 -0.006 0.000 0.286 395 R C 0.450 176.046 176.300 -1.174 0.000 1.153 395 R CA 0.897 56.250 56.100 -1.245 0.000 0.775 395 R CB -2.043 27.871 30.300 -0.643 0.000 1.215 395 R HN 0.507 nan 8.270 nan 0.000 0.474 396 N N 1.077 119.214 118.700 -0.937 0.000 3.250 396 N HA 0.130 4.866 4.740 -0.006 0.000 0.307 396 N C -0.452 174.900 175.510 -0.263 0.000 1.355 396 N CA -0.145 52.602 53.050 -0.506 0.000 1.192 396 N CB 0.019 38.253 38.487 -0.422 0.000 1.478 396 N HN 0.166 nan 8.380 nan 0.000 0.543 397 F N -0.121 119.816 119.950 -0.022 0.000 2.506 397 F HA 0.198 4.722 4.527 -0.005 0.000 0.351 397 F C 1.256 177.182 175.800 0.210 0.000 1.136 397 F CA -0.438 57.626 58.000 0.107 0.000 1.298 397 F CB 0.558 39.589 39.000 0.051 0.000 1.145 397 F HN -0.046 nan 8.300 nan 0.000 0.593 398 V N -1.691 118.527 119.914 0.507 0.000 3.103 398 V HA 0.578 4.694 4.120 -0.006 0.000 0.311 398 V C -1.238 174.979 176.094 0.204 0.000 1.322 398 V CA -0.966 61.533 62.300 0.332 0.000 1.063 398 V CB 1.801 33.856 31.823 0.387 0.000 1.090 398 V HN 0.570 nan 8.190 nan 0.000 0.462 399 D N 0.068 120.558 120.400 0.149 0.000 2.326 399 D HA 0.739 5.375 4.640 -0.006 0.000 0.251 399 D C -0.760 175.579 176.300 0.064 0.000 1.023 399 D CA 0.200 54.241 54.000 0.068 0.000 0.966 399 D CB 2.088 42.907 40.800 0.031 0.000 1.156 399 D HN 0.971 nan 8.370 nan 0.000 0.494 400 S N 0.571 116.289 115.700 0.031 0.000 2.541 400 S HA 0.475 4.941 4.470 -0.006 0.000 0.271 400 S C -2.271 172.373 174.600 0.072 0.000 1.133 400 S CA -1.240 56.992 58.200 0.054 0.000 0.876 400 S CB 1.800 65.008 63.200 0.014 0.000 1.105 400 S HN 0.094 nan 8.310 nan 0.000 0.470 401 P HA 0.082 nan 4.420 nan 0.000 0.217 401 P C -0.303 177.098 177.300 0.169 0.000 1.148 401 P CA 1.184 64.395 63.100 0.186 0.000 0.828 401 P CB 0.046 31.960 31.700 0.356 0.000 0.783 402 I N -0.315 120.352 120.570 0.162 0.000 2.389 402 I HA 0.232 4.398 4.170 -0.006 0.000 0.288 402 I C -0.411 175.755 176.117 0.082 0.000 0.999 402 I CA -0.948 60.404 61.300 0.087 0.000 1.129 402 I CB 1.952 39.942 38.000 -0.016 0.000 1.288 402 I HN -0.265 nan 8.210 nan 0.000 0.444 403 I N 7.081 127.721 120.570 0.117 0.000 2.378 403 I HA 0.363 4.529 4.170 -0.006 0.000 0.291 403 I C -0.014 176.160 176.117 0.094 0.000 0.992 403 I CA -0.783 60.582 61.300 0.108 0.000 1.154 403 I CB 1.876 39.955 38.000 0.132 0.000 1.315 403 I HN 0.126 nan 8.210 nan 0.000 0.448 404 V N 5.585 125.527 119.914 0.047 0.000 2.398 404 V HA 0.323 4.439 4.120 -0.006 0.000 0.286 404 V C -0.072 176.030 176.094 0.013 0.000 1.026 404 V CA -0.589 61.722 62.300 0.020 0.000 0.868 404 V CB 1.930 33.755 31.823 0.003 0.000 0.982 404 V HN 0.603 nan 8.190 nan 0.000 0.443 405 D N 4.355 124.738 120.400 -0.028 0.000 2.477 405 D HA 0.375 5.011 4.640 -0.006 0.000 0.239 405 D C 0.912 177.217 176.300 0.010 0.000 1.102 405 D CA -0.240 53.769 54.000 0.016 0.000 0.901 405 D CB 1.317 42.150 40.800 0.055 0.000 1.026 405 D HN 0.441 nan 8.370 nan 0.000 0.515 406 I N 1.428 122.010 120.570 0.020 0.000 2.286 406 I HA -0.243 3.923 4.170 -0.006 0.000 0.248 406 I C 2.596 178.726 176.117 0.022 0.000 1.115 406 I CA 1.254 62.566 61.300 0.020 0.000 1.392 406 I CB -0.149 37.862 38.000 0.019 0.000 1.065 406 I HN 0.407 nan 8.210 nan 0.000 0.418 407 T N -1.588 112.983 114.554 0.028 0.000 2.929 407 T HA -0.160 4.186 4.350 -0.006 0.000 0.271 407 T C 1.654 176.373 174.700 0.031 0.000 1.085 407 T CA 1.169 63.287 62.100 0.030 0.000 1.125 407 T CB -0.154 68.736 68.868 0.036 0.000 0.874 407 T HN 0.096 nan 8.240 nan 0.000 0.494 408 K N 0.621 121.039 120.400 0.030 0.000 2.358 408 K HA 0.216 4.533 4.320 -0.006 0.000 0.197 408 K C 0.560 177.161 176.600 0.002 0.000 1.025 408 K CA 0.216 56.517 56.287 0.023 0.000 1.104 408 K CB -0.191 32.331 32.500 0.037 0.000 0.855 408 K HN 0.236 nan 8.250 nan 0.000 0.531 409 D N 1.213 121.617 120.400 0.007 0.000 2.713 409 D HA -0.193 4.443 4.640 -0.006 0.000 0.231 409 D C -0.745 175.551 176.300 -0.008 0.000 1.173 409 D CA 1.400 55.407 54.000 0.012 0.000 0.628 409 D CB -0.701 40.109 40.800 0.018 0.000 1.033 409 D HN 0.403 nan 8.370 nan 0.000 0.419 410 T N -2.108 112.409 114.554 -0.062 0.000 2.916 410 T HA 0.756 5.103 4.350 -0.006 0.000 0.292 410 T C -0.236 174.311 174.700 -0.255 0.000 1.064 410 T CA -0.943 61.038 62.100 -0.199 0.000 1.011 410 T CB 1.770 70.479 68.868 -0.265 0.000 1.152 410 T HN 0.298 nan 8.240 nan 0.000 0.510 411 F N -0.947 118.731 119.950 -0.453 0.000 2.613 411 F HA 0.758 5.282 4.527 -0.005 0.000 0.310 411 F C -1.979 173.503 175.800 -0.531 0.000 1.085 411 F CA -1.830 55.861 58.000 -0.515 0.000 0.945 411 F CB 1.237 40.086 39.000 -0.252 0.000 1.298 411 F HN 0.613 nan 8.300 nan 0.000 0.455 412 Y N 1.405 121.778 120.300 0.123 0.000 2.334 412 Y HA 0.473 5.019 4.550 -0.007 0.000 0.336 412 Y C -0.383 175.546 175.900 0.049 0.000 0.960 412 Y CA -1.063 57.060 58.100 0.039 0.000 1.164 412 Y CB 1.695 40.160 38.460 0.009 0.000 1.155 412 Y HN 0.449 nan 8.280 nan 0.000 0.478 413 K N 4.413 124.885 120.400 0.121 0.000 2.310 413 K HA 0.166 4.482 4.320 -0.006 0.000 0.290 413 K C -0.192 176.517 176.600 0.181 0.000 1.077 413 K CA -0.370 55.881 56.287 -0.059 0.000 0.922 413 K CB 0.591 32.784 32.500 -0.511 0.000 1.057 413 K HN 0.591 nan 8.250 nan 0.000 0.479 414 Q N 2.990 122.897 119.800 0.179 0.000 2.317 414 Q HA 0.074 4.410 4.340 -0.006 0.000 0.229 414 Q C -1.667 174.562 176.000 0.381 0.000 0.984 414 Q CA -1.920 54.019 55.803 0.227 0.000 0.911 414 Q CB 0.274 29.073 28.738 0.101 0.000 1.217 414 Q HN 0.274 nan 8.270 nan 0.000 0.501 415 P HA -0.223 nan 4.420 nan 0.000 0.217 415 P C 1.276 178.718 177.300 0.237 0.000 1.151 415 P CA 1.692 65.028 63.100 0.393 0.000 0.849 415 P CB 0.059 31.892 31.700 0.222 0.000 0.787 416 M N -2.723 116.865 119.600 -0.019 0.000 2.108 416 M HA -0.228 4.248 4.480 -0.006 0.000 0.257 416 M C 1.999 178.356 176.300 0.096 0.000 1.071 416 M CA 1.908 57.097 55.300 -0.185 0.000 1.093 416 M CB -0.774 31.539 32.600 -0.480 0.000 1.345 416 M HN -0.088 nan 8.290 nan 0.000 0.403 417 F N -0.189 119.759 119.950 -0.004 0.000 2.095 417 F HA -0.289 4.235 4.527 -0.005 0.000 0.298 417 F C 1.769 177.474 175.800 -0.158 0.000 1.104 417 F CA 1.742 59.667 58.000 -0.125 0.000 1.232 417 F CB -0.368 38.393 39.000 -0.398 0.000 0.987 417 F HN 0.050 nan 8.300 nan 0.000 0.475 418 Y N -0.707 119.834 120.300 0.402 0.000 2.220 418 Y HA -0.180 4.366 4.550 -0.006 0.000 0.291 418 Y C 2.783 178.836 175.900 0.256 0.000 1.129 418 Y CA 1.696 59.984 58.100 0.313 0.000 1.161 418 Y CB -1.020 37.682 38.460 0.404 0.000 0.997 418 Y HN 0.129 nan 8.280 nan 0.000 0.522 419 H N -0.296 118.954 119.070 0.300 0.000 2.352 419 H HA -0.184 4.368 4.556 -0.006 0.000 0.299 419 H C 2.323 177.831 175.328 0.299 0.000 1.097 419 H CA 1.823 58.016 56.048 0.241 0.000 1.311 419 H CB -0.360 29.448 29.762 0.077 0.000 1.377 419 H HN 0.339 nan 8.280 nan 0.000 0.504 420 L N -0.018 121.398 121.223 0.322 0.000 2.017 420 L HA -0.114 4.222 4.340 -0.006 0.000 0.208 420 L C 2.858 179.790 176.870 0.104 0.000 1.073 420 L CA 1.225 56.203 54.840 0.230 0.000 0.745 420 L CB -0.558 41.628 42.059 0.211 0.000 0.894 420 L HN 0.294 nan 8.230 nan 0.000 0.432 421 G N -2.005 106.733 108.800 -0.104 0.000 2.432 421 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.219 421 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.219 421 G C 1.312 176.057 174.900 -0.257 0.000 1.135 421 G CA 0.398 45.327 45.100 -0.283 0.000 0.767 421 G HN 0.437 nan 8.290 nan 0.000 0.550 422 H N -0.562 118.442 119.070 -0.110 0.000 2.518 422 H HA -0.073 4.479 4.556 -0.006 0.000 0.294 422 H C 1.715 176.779 175.328 -0.440 0.000 1.083 422 H CA 1.308 57.232 56.048 -0.206 0.000 1.264 422 H CB 0.036 29.572 29.762 -0.377 0.000 1.370 422 H HN 0.532 nan 8.280 nan 0.000 0.560 423 F N -0.786 119.061 119.950 -0.171 0.000 2.536 423 F HA -0.028 4.495 4.527 -0.006 0.000 0.278 423 F C 2.737 178.101 175.800 -0.727 0.000 0.945 423 F CA 0.521 58.245 58.000 -0.460 0.000 1.244 423 F CB -0.610 37.932 39.000 -0.764 0.000 1.118 423 F HN -0.027 nan 8.300 nan 0.000 0.725 424 S N 0.689 116.038 115.700 -0.585 0.000 2.383 424 S HA -0.261 4.205 4.470 -0.006 0.000 0.229 424 S C 1.963 176.362 174.600 -0.335 0.000 1.030 424 S CA 1.583 59.528 58.200 -0.425 0.000 1.002 424 S CB -0.636 62.555 63.200 -0.014 0.000 0.829 424 S HN 0.371 nan 8.310 nan 0.000 0.467 425 K N 0.260 120.310 120.400 -0.583 0.000 2.211 425 K HA 0.061 4.378 4.320 -0.006 0.000 0.203 425 K C 0.413 176.430 176.600 -0.972 0.000 1.050 425 K CA 1.161 56.872 56.287 -0.959 0.000 0.945 425 K CB -0.124 31.418 32.500 -1.597 0.000 0.732 425 K HN 0.574 nan 8.250 nan 0.000 0.451 426 F N -0.167 119.653 119.950 -0.216 0.000 2.724 426 F HA 0.334 4.857 4.527 -0.006 0.000 0.310 426 F C -0.113 175.683 175.800 -0.006 0.000 1.107 426 F CA -0.543 57.396 58.000 -0.101 0.000 1.218 426 F CB 0.907 39.844 39.000 -0.104 0.000 1.042 426 F HN -0.189 nan 8.300 nan 0.000 0.540 427 I N 2.931 123.512 120.570 0.018 0.000 2.714 427 I HA 0.234 4.400 4.170 -0.006 0.000 0.276 427 I C -2.464 173.665 176.117 0.020 0.000 1.196 427 I CA -1.876 59.465 61.300 0.068 0.000 1.068 427 I CB 0.970 39.119 38.000 0.248 0.000 1.291 427 I HN -0.205 nan 8.210 nan 0.000 0.530 428 P HA 0.035 nan 4.420 nan 0.000 0.274 428 P C -0.113 177.167 177.300 -0.033 0.000 1.260 428 P CA -0.152 62.881 63.100 -0.112 0.000 0.793 428 P CB 0.838 32.413 31.700 -0.207 0.000 1.048 429 E N -0.607 119.576 120.200 -0.029 0.000 2.414 429 E HA 0.234 4.580 4.350 -0.006 0.000 0.263 429 E C 1.021 177.603 176.600 -0.030 0.000 1.000 429 E CA 0.811 57.189 56.400 -0.037 0.000 0.914 429 E CB -0.457 29.201 29.700 -0.070 0.000 0.948 429 E HN 0.761 nan 8.360 nan 0.000 0.444 430 G N 2.926 111.720 108.800 -0.011 0.000 2.234 430 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.235 430 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.235 430 G C 0.243 175.158 174.900 0.025 0.000 0.997 430 G CA 0.130 45.234 45.100 0.006 0.000 0.623 430 G HN 0.585 nan 8.290 nan 0.000 0.514 431 S N 0.463 116.182 115.700 0.031 0.000 2.558 431 S HA 0.374 4.840 4.470 -0.006 0.000 0.291 431 S C 0.239 174.891 174.600 0.086 0.000 1.306 431 S CA 0.793 59.037 58.200 0.073 0.000 1.056 431 S CB 1.390 64.652 63.200 0.104 0.000 0.836 431 S HN 0.741 nan 8.310 nan 0.000 0.504 432 Q N 2.223 122.075 119.800 0.087 0.000 2.333 432 Q HA 0.328 4.664 4.340 -0.006 0.000 0.268 432 Q C -0.371 175.695 176.000 0.110 0.000 1.007 432 Q CA -0.753 55.103 55.803 0.088 0.000 0.810 432 Q CB 0.939 29.711 28.738 0.056 0.000 1.264 432 Q HN 0.605 nan 8.270 nan 0.000 0.452 433 R N 3.018 123.607 120.500 0.148 0.000 2.491 433 R HA 0.286 4.623 4.340 -0.006 0.000 0.283 433 R C -0.514 175.946 176.300 0.266 0.000 1.072 433 R CA 0.136 56.345 56.100 0.181 0.000 1.048 433 R CB 0.431 30.823 30.300 0.153 0.000 0.983 433 R HN 0.557 nan 8.270 nan 0.000 0.450 434 V N 0.952 121.001 119.914 0.225 0.000 3.158 434 V HA 0.736 4.852 4.120 -0.006 0.000 0.315 434 V C 0.396 176.676 176.094 0.310 0.000 1.148 434 V CA -0.785 61.649 62.300 0.224 0.000 1.042 434 V CB 1.293 33.157 31.823 0.069 0.000 1.101 434 V HN 0.822 nan 8.190 nan 0.000 0.448 435 G N 0.042 109.014 108.800 0.287 0.000 2.491 435 G HA2 0.505 4.461 3.960 -0.006 0.000 0.242 435 G HA3 0.505 4.461 3.960 -0.006 0.000 0.242 435 G C -1.003 173.981 174.900 0.141 0.000 1.266 435 G CA -0.011 45.255 45.100 0.276 0.000 0.844 435 G HN 1.355 nan 8.290 nan 0.000 0.571 436 L N 2.381 123.666 121.223 0.103 0.000 2.680 436 L HA 0.379 4.715 4.340 -0.006 0.000 0.260 436 L C -0.743 176.155 176.870 0.047 0.000 0.975 436 L CA -0.435 54.447 54.840 0.069 0.000 0.920 436 L CB 1.976 44.076 42.059 0.068 0.000 1.234 436 L HN 0.345 nan 8.230 nan 0.000 0.429 437 V N 4.135 124.075 119.914 0.044 0.000 2.407 437 V HA 0.786 4.902 4.120 -0.006 0.000 0.278 437 V C 0.832 176.943 176.094 0.028 0.000 1.037 437 V CA -0.106 62.215 62.300 0.035 0.000 0.900 437 V CB 1.241 33.087 31.823 0.039 0.000 0.983 437 V HN 0.870 nan 8.190 nan 0.000 0.459 438 A N 3.630 126.465 122.820 0.025 0.000 2.354 438 A HA 0.501 4.817 4.320 -0.006 0.000 0.269 438 A C 1.318 178.917 177.584 0.025 0.000 1.109 438 A CA 0.245 52.294 52.037 0.021 0.000 0.800 438 A CB 0.723 19.735 19.000 0.021 0.000 1.045 438 A HN 1.129 nan 8.150 nan 0.000 0.489 439 S N 0.882 116.597 115.700 0.025 0.000 2.489 439 S HA 0.067 4.533 4.470 -0.006 0.000 0.228 439 S C 0.575 175.192 174.600 0.028 0.000 0.995 439 S CA 0.865 59.084 58.200 0.031 0.000 0.934 439 S CB -0.364 62.861 63.200 0.041 0.000 0.771 439 S HN 1.028 nan 8.310 nan 0.000 0.522 440 Q N -0.644 119.170 119.800 0.024 0.000 2.630 440 Q HA 0.476 4.813 4.340 -0.006 0.000 0.295 440 Q C -1.786 174.227 176.000 0.022 0.000 0.944 440 Q CA -1.224 54.592 55.803 0.022 0.000 0.766 440 Q CB 0.791 29.542 28.738 0.020 0.000 1.471 440 Q HN 0.008 nan 8.270 nan 0.000 0.416 441 K N 0.890 121.303 120.400 0.022 0.000 2.258 441 K HA 0.331 4.648 4.320 -0.006 0.000 0.264 441 K C -0.584 176.029 176.600 0.021 0.000 1.007 441 K CA 0.399 56.700 56.287 0.024 0.000 0.941 441 K CB 0.328 32.842 32.500 0.024 0.000 0.966 441 K HN 0.800 nan 8.250 nan 0.000 0.480 442 N N -0.911 117.804 118.700 0.025 0.000 3.046 442 N HA 0.121 4.857 4.740 -0.006 0.000 0.243 442 N C -1.620 173.907 175.510 0.028 0.000 1.452 442 N CA -0.835 52.228 53.050 0.021 0.000 0.882 442 N CB 0.739 39.237 38.487 0.018 0.000 1.425 442 N HN 0.248 nan 8.380 nan 0.000 0.517 443 D N -0.360 120.053 120.400 0.022 0.000 2.460 443 D HA 0.309 4.945 4.640 -0.006 0.000 0.229 443 D C -0.535 175.790 176.300 0.041 0.000 1.170 443 D CA -0.008 54.008 54.000 0.028 0.000 0.827 443 D CB -0.000 40.806 40.800 0.010 0.000 0.973 443 D HN 0.311 nan 8.370 nan 0.000 0.496 444 L N 0.214 121.466 121.223 0.049 0.000 2.344 444 L HA 0.452 4.788 4.340 -0.006 0.000 0.272 444 L C 0.036 176.965 176.870 0.099 0.000 1.035 444 L CA -0.873 54.006 54.840 0.064 0.000 0.807 444 L CB 1.503 43.589 42.059 0.045 0.000 1.237 444 L HN -0.127 nan 8.230 nan 0.000 0.442 445 D N 2.107 122.587 120.400 0.133 0.000 2.381 445 D HA 0.581 5.217 4.640 -0.006 0.000 0.235 445 D C -0.681 175.701 176.300 0.137 0.000 1.068 445 D CA -0.019 54.077 54.000 0.159 0.000 0.832 445 D CB 2.272 43.223 40.800 0.252 0.000 1.101 445 D HN 0.576 nan 8.370 nan 0.000 0.515 446 A N 1.744 124.629 122.820 0.109 0.000 2.454 446 A HA 0.761 5.077 4.320 -0.006 0.000 0.302 446 A C -1.199 176.444 177.584 0.098 0.000 1.079 446 A CA -0.797 51.306 52.037 0.110 0.000 0.731 446 A CB 2.270 21.322 19.000 0.086 0.000 1.299 446 A HN 0.345 nan 8.150 nan 0.000 0.413 447 V N 0.318 120.305 119.914 0.121 0.000 2.891 447 V HA 0.755 4.871 4.120 -0.006 0.000 0.304 447 V C -0.559 175.608 176.094 0.122 0.000 1.171 447 V CA 0.209 62.572 62.300 0.105 0.000 0.943 447 V CB 1.836 33.732 31.823 0.122 0.000 1.037 447 V HN 1.925 nan 8.190 nan 0.000 0.427 448 A N 6.257 129.137 122.820 0.100 0.000 2.350 448 A HA 1.015 5.332 4.320 -0.006 0.000 0.324 448 A C -1.506 176.131 177.584 0.089 0.000 1.118 448 A CA -0.514 51.578 52.037 0.092 0.000 0.783 448 A CB 1.481 20.535 19.000 0.090 0.000 1.236 448 A HN 0.879 nan 8.150 nan 0.000 0.457 449 L N 0.712 121.972 121.223 0.062 0.000 2.409 449 L HA 0.651 4.988 4.340 -0.006 0.000 0.255 449 L C -0.352 176.525 176.870 0.011 0.000 1.027 449 L CA -0.131 54.756 54.840 0.079 0.000 0.834 449 L CB 2.026 44.170 42.059 0.142 0.000 1.426 449 L HN 0.754 nan 8.230 nan 0.000 0.411 450 M N 0.192 119.809 119.600 0.029 0.000 2.364 450 M HA 0.449 4.925 4.480 -0.006 0.000 0.334 450 M C -0.626 175.738 176.300 0.106 0.000 1.107 450 M CA -0.445 54.844 55.300 -0.018 0.000 0.988 450 M CB 1.725 34.290 32.600 -0.058 0.000 1.673 450 M HN 0.513 nan 8.290 nan 0.000 0.441 451 H N 2.119 121.138 119.070 -0.085 0.000 2.679 451 H HA 0.066 4.618 4.556 -0.006 0.000 0.369 451 H C -1.562 173.731 175.328 -0.058 0.000 1.178 451 H CA -1.588 54.428 56.048 -0.054 0.000 1.419 451 H CB 0.467 30.188 29.762 -0.068 0.000 1.458 451 H HN 0.435 nan 8.280 nan 0.000 0.605 452 P HA -0.220 nan 4.420 nan 0.000 0.217 452 P C 0.886 178.186 177.300 0.000 0.000 1.148 452 P CA 1.679 64.792 63.100 0.021 0.000 0.834 452 P CB 0.054 31.755 31.700 0.002 0.000 0.783 453 D N -2.321 118.078 120.400 -0.002 0.000 2.349 453 D HA 0.052 4.688 4.640 -0.006 0.000 0.224 453 D C 1.484 177.707 176.300 -0.128 0.000 1.029 453 D CA 0.927 54.889 54.000 -0.064 0.000 0.879 453 D CB -0.712 40.040 40.800 -0.080 0.000 0.906 453 D HN 0.283 nan 8.370 nan 0.000 0.528 454 G N -0.121 108.606 108.800 -0.121 0.000 2.259 454 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.217 454 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.217 454 G C 0.432 175.177 174.900 -0.259 0.000 1.001 454 G CA 0.236 45.239 45.100 -0.161 0.000 0.627 454 G HN 0.808 nan 8.290 nan 0.000 0.501 455 S N 0.464 115.936 115.700 -0.379 0.000 2.614 455 S HA 0.804 5.270 4.470 -0.006 0.000 0.265 455 S C 0.452 174.687 174.600 -0.608 0.000 1.303 455 S CA 0.587 58.459 58.200 -0.548 0.000 1.000 455 S CB 1.977 64.745 63.200 -0.720 0.000 0.935 455 S HN 1.905 nan 8.310 nan 0.000 0.551 456 A N 0.633 122.951 122.820 -0.837 0.000 2.295 456 A HA 0.785 5.101 4.320 -0.006 0.000 0.318 456 A C -0.374 176.685 177.584 -0.876 0.000 1.134 456 A CA -0.809 50.630 52.037 -0.996 0.000 0.827 456 A CB 1.104 19.149 19.000 -1.592 0.000 1.136 456 A HN 1.622 nan 8.150 nan 0.000 0.493 457 V N 2.076 121.671 119.914 -0.531 0.000 2.733 457 V HA 0.674 4.790 4.120 -0.006 0.000 0.306 457 V C -1.468 174.589 176.094 -0.063 0.000 1.084 457 V CA -0.373 61.799 62.300 -0.213 0.000 0.905 457 V CB 1.915 33.753 31.823 0.026 0.000 1.010 457 V HN 0.825 nan 8.190 nan 0.000 0.424 458 V N 6.710 126.692 119.914 0.114 0.000 2.531 458 V HA 0.590 4.706 4.120 -0.006 0.000 0.301 458 V C -0.343 175.885 176.094 0.225 0.000 1.034 458 V CA -0.548 61.876 62.300 0.207 0.000 0.865 458 V CB 2.027 34.032 31.823 0.304 0.000 0.995 458 V HN 0.767 nan 8.190 nan 0.000 0.424 459 V N 5.090 125.095 119.914 0.152 0.000 2.547 459 V HA 0.677 4.793 4.120 -0.006 0.000 0.299 459 V C -0.355 175.821 176.094 0.136 0.000 1.040 459 V CA -0.586 61.759 62.300 0.074 0.000 0.913 459 V CB 1.951 33.695 31.823 -0.131 0.000 0.992 459 V HN 0.597 nan 8.190 nan 0.000 0.449 460 V N 5.075 125.065 119.914 0.128 0.000 2.623 460 V HA 0.480 4.597 4.120 -0.006 0.000 0.304 460 V C -0.828 175.308 176.094 0.071 0.000 1.054 460 V CA -0.486 61.892 62.300 0.131 0.000 0.882 460 V CB 1.804 33.737 31.823 0.184 0.000 1.002 460 V HN 0.706 nan 8.190 nan 0.000 0.424 461 L N 4.308 125.592 121.223 0.102 0.000 2.329 461 L HA 0.724 5.060 4.340 -0.006 0.000 0.279 461 L C -0.491 176.447 176.870 0.113 0.000 1.014 461 L CA 0.105 55.020 54.840 0.126 0.000 0.814 461 L CB 1.794 43.980 42.059 0.213 0.000 1.257 461 L HN 0.639 nan 8.230 nan 0.000 0.424 462 N N 3.712 122.483 118.700 0.119 0.000 2.524 462 N HA 0.373 5.109 4.740 -0.006 0.000 0.261 462 N C 0.089 175.700 175.510 0.167 0.000 0.998 462 N CA -0.273 52.825 53.050 0.080 0.000 0.915 462 N CB 1.285 39.764 38.487 -0.014 0.000 1.187 462 N HN 0.727 nan 8.380 nan 0.000 0.507 463 R N 0.391 120.982 120.500 0.151 0.000 2.290 463 R HA 0.105 4.442 4.340 -0.006 0.000 0.197 463 R C 0.656 177.025 176.300 0.115 0.000 0.913 463 R CA 0.034 56.277 56.100 0.239 0.000 1.040 463 R CB 0.253 30.656 30.300 0.173 0.000 0.992 463 R HN 0.567 nan 8.270 nan 0.000 0.500 464 S N -0.339 115.311 115.700 -0.084 0.000 2.652 464 S HA 0.082 4.548 4.470 -0.006 0.000 0.270 464 S C 1.095 175.348 174.600 -0.579 0.000 1.243 464 S CA -0.513 57.566 58.200 -0.202 0.000 0.999 464 S CB 1.804 64.943 63.200 -0.101 0.000 0.973 464 S HN 0.151 nan 8.310 nan 0.000 0.544 465 S N -0.098 115.291 115.700 -0.518 0.000 2.603 465 S HA 0.094 4.561 4.470 -0.006 0.000 0.220 465 S C 0.218 174.643 174.600 -0.292 0.000 0.967 465 S CA -0.343 57.496 58.200 -0.601 0.000 0.920 465 S CB -0.840 62.255 63.200 -0.174 0.000 0.773 465 S HN 0.860 nan 8.310 nan 0.000 0.529 466 K N 1.532 121.809 120.400 -0.205 0.000 2.185 466 K HA 0.465 4.781 4.320 -0.006 0.000 0.269 466 K C -1.385 175.152 176.600 -0.104 0.000 0.987 466 K CA -0.813 55.405 56.287 -0.115 0.000 0.865 466 K CB 0.504 32.962 32.500 -0.070 0.000 1.090 466 K HN -0.185 nan 8.250 nan 0.000 0.450 467 D N 2.120 122.477 120.400 -0.072 0.000 2.533 467 D HA 0.012 4.648 4.640 -0.006 0.000 0.236 467 D C -0.450 175.826 176.300 -0.039 0.000 1.137 467 D CA 0.072 54.042 54.000 -0.050 0.000 0.867 467 D CB 0.733 41.519 40.800 -0.024 0.000 1.170 467 D HN 0.237 nan 8.370 nan 0.000 0.474 468 V N 5.086 124.977 119.914 -0.038 0.000 2.407 468 V HA 0.275 4.391 4.120 -0.006 0.000 0.291 468 V C -2.211 173.873 176.094 -0.016 0.000 1.018 468 V CA -1.727 60.557 62.300 -0.027 0.000 0.842 468 V CB 1.891 33.696 31.823 -0.030 0.000 0.996 468 V HN 0.372 nan 8.190 nan 0.000 0.426 469 P HA 0.509 nan 4.420 nan 0.000 0.275 469 P C -1.029 176.260 177.300 -0.019 0.000 1.227 469 P CA -0.241 62.857 63.100 -0.003 0.000 0.781 469 P CB 0.868 32.571 31.700 0.005 0.000 0.906 470 L N -0.624 120.575 121.223 -0.041 0.000 2.540 470 L HA 0.802 5.138 4.340 -0.006 0.000 0.256 470 L C -1.096 175.683 176.870 -0.152 0.000 1.001 470 L CA -0.435 54.355 54.840 -0.082 0.000 0.843 470 L CB 1.895 43.906 42.059 -0.080 0.000 1.436 470 L HN 0.062 nan 8.230 nan 0.000 0.410 471 T N 2.518 116.947 114.554 -0.209 0.000 2.807 471 T HA 0.671 5.018 4.350 -0.006 0.000 0.279 471 T C -0.273 174.273 174.700 -0.256 0.000 0.993 471 T CA -0.120 61.803 62.100 -0.296 0.000 0.970 471 T CB 1.111 69.644 68.868 -0.560 0.000 0.950 471 T HN 0.516 nan 8.240 nan 0.000 0.441 472 I N 3.222 123.591 120.570 -0.335 0.000 2.331 472 I HA 0.389 4.556 4.170 -0.006 0.000 0.292 472 I C 0.323 176.242 176.117 -0.329 0.000 0.998 472 I CA -0.675 60.428 61.300 -0.328 0.000 1.267 472 I CB 1.153 38.873 38.000 -0.467 0.000 1.386 472 I HN 0.346 nan 8.210 nan 0.000 0.476 473 K N 5.635 125.889 120.400 -0.243 0.000 2.235 473 K HA 0.297 4.613 4.320 -0.006 0.000 0.266 473 K C -1.251 175.168 176.600 -0.301 0.000 0.980 473 K CA -0.517 55.538 56.287 -0.386 0.000 0.849 473 K CB 1.258 33.605 32.500 -0.255 0.000 1.098 473 K HN 0.476 nan 8.250 nan 0.000 0.445 474 D N 5.809 125.986 120.400 -0.372 0.000 2.471 474 D HA 0.275 4.911 4.640 -0.006 0.000 0.245 474 D C -2.038 174.145 176.300 -0.196 0.000 1.116 474 D CA -2.478 51.443 54.000 -0.132 0.000 0.853 474 D CB 2.088 42.932 40.800 0.073 0.000 1.123 474 D HN 0.294 nan 8.370 nan 0.000 0.540 475 P HA 0.030 nan 4.420 nan 0.000 0.226 475 P C 0.921 178.181 177.300 -0.066 0.000 1.153 475 P CA 0.534 63.559 63.100 -0.125 0.000 0.777 475 P CB 0.265 31.926 31.700 -0.065 0.000 0.794 476 A N -0.477 122.333 122.820 -0.016 0.000 2.066 476 A HA -0.014 4.302 4.320 -0.006 0.000 0.218 476 A C 1.888 179.482 177.584 0.018 0.000 1.157 476 A CA 2.071 54.119 52.037 0.018 0.000 0.670 476 A CB -0.877 18.156 19.000 0.056 0.000 0.804 476 A HN 0.225 nan 8.150 nan 0.000 0.453 477 V N -6.575 113.329 119.914 -0.017 0.000 3.180 477 V HA 0.626 4.742 4.120 -0.006 0.000 0.246 477 V C 0.960 176.993 176.094 -0.103 0.000 1.545 477 V CA 0.712 63.001 62.300 -0.018 0.000 1.138 477 V CB -0.407 31.448 31.823 0.052 0.000 0.978 477 V HN 1.533 nan 8.190 nan 0.000 0.437 478 G N 0.739 109.385 108.800 -0.257 0.000 2.225 478 G HA2 0.165 4.122 3.960 -0.006 0.000 0.203 478 G HA3 0.165 4.122 3.960 -0.006 0.000 0.203 478 G C -1.422 173.099 174.900 -0.633 0.000 1.335 478 G CA -0.255 44.628 45.100 -0.363 0.000 1.183 478 G HN 0.401 nan 8.290 nan 0.000 0.488 479 F N 0.721 120.572 119.950 -0.165 0.000 2.508 479 F HA 0.748 5.272 4.527 -0.006 0.000 0.325 479 F C 0.359 175.979 175.800 -0.300 0.000 1.090 479 F CA -0.895 56.964 58.000 -0.235 0.000 0.945 479 F CB 2.102 41.012 39.000 -0.149 0.000 1.156 479 F HN 0.248 nan 8.300 nan 0.000 0.463 480 L N 2.787 123.829 121.223 -0.301 0.000 2.294 480 L HA 0.450 4.787 4.340 -0.006 0.000 0.283 480 L C -0.753 175.894 176.870 -0.371 0.000 1.015 480 L CA -0.524 54.008 54.840 -0.514 0.000 0.831 480 L CB 1.407 42.860 42.059 -1.010 0.000 1.217 480 L HN 0.624 nan 8.230 nan 0.000 0.420 481 E N 1.735 121.828 120.200 -0.177 0.000 2.174 481 E HA 0.575 4.922 4.350 -0.006 0.000 0.282 481 E C -0.247 176.319 176.600 -0.057 0.000 0.992 481 E CA 0.071 56.407 56.400 -0.106 0.000 0.803 481 E CB 2.162 31.857 29.700 -0.008 0.000 1.090 481 E HN 0.527 nan 8.360 nan 0.000 0.396 482 T N 2.104 116.619 114.554 -0.065 0.000 2.671 482 T HA 0.625 4.971 4.350 -0.006 0.000 0.300 482 T C -1.788 172.949 174.700 0.061 0.000 1.238 482 T CA -0.632 61.498 62.100 0.049 0.000 1.020 482 T CB 0.721 69.630 68.868 0.067 0.000 1.503 482 T HN 0.401 nan 8.240 nan 0.000 0.497 483 I N 0.801 121.454 120.570 0.139 0.000 2.686 483 I HA 0.651 4.817 4.170 -0.006 0.000 0.295 483 I C -0.660 175.518 176.117 0.102 0.000 1.114 483 I CA -0.470 60.884 61.300 0.091 0.000 1.038 483 I CB 2.215 40.259 38.000 0.075 0.000 1.238 483 I HN 0.507 nan 8.210 nan 0.000 0.420 484 S N 8.302 123.991 115.700 -0.017 0.000 2.485 484 S HA 0.474 4.940 4.470 -0.006 0.000 0.312 484 S C -2.392 172.133 174.600 -0.125 0.000 1.102 484 S CA -1.422 56.675 58.200 -0.171 0.000 1.066 484 S CB 0.061 63.185 63.200 -0.126 0.000 1.102 484 S HN 0.359 nan 8.310 nan 0.000 0.519 485 P HA 0.114 nan 4.420 nan 0.000 0.268 485 P C 0.305 177.558 177.300 -0.079 0.000 1.208 485 P CA -0.079 62.990 63.100 -0.051 0.000 0.777 485 P CB 0.311 32.015 31.700 0.008 0.000 0.875 486 G N 1.525 110.264 108.800 -0.100 0.000 2.414 486 G HA2 0.050 4.006 3.960 -0.006 0.000 0.236 486 G HA3 0.050 4.006 3.960 -0.006 0.000 0.236 486 G C -0.671 174.163 174.900 -0.111 0.000 1.293 486 G CA -0.201 44.766 45.100 -0.222 0.000 0.869 486 G HN 0.598 nan 8.290 nan 0.000 0.556 487 Y N -0.126 120.235 120.300 0.101 0.000 3.027 487 Y HA -0.250 4.296 4.550 -0.006 0.000 0.195 487 Y C 1.167 177.164 175.900 0.162 0.000 1.381 487 Y CA 0.441 58.666 58.100 0.208 0.000 1.015 487 Y CB -1.881 36.563 38.460 -0.027 0.000 1.329 487 Y HN 0.923 nan 8.280 nan 0.000 0.462 488 S N -0.055 115.845 115.700 0.333 0.000 2.627 488 S HA 0.894 5.360 4.470 -0.006 0.000 0.283 488 S C -0.794 173.960 174.600 0.256 0.000 1.127 488 S CA -0.946 57.414 58.200 0.267 0.000 0.863 488 S CB 3.293 66.508 63.200 0.025 0.000 1.121 488 S HN 0.453 nan 8.310 nan 0.000 0.479 489 I N 0.873 121.534 120.570 0.152 0.000 2.533 489 I HA 0.535 4.701 4.170 -0.006 0.000 0.290 489 I C -1.440 174.577 176.117 -0.166 0.000 1.056 489 I CA -0.549 60.663 61.300 -0.146 0.000 1.057 489 I CB 1.672 39.410 38.000 -0.437 0.000 1.240 489 I HN 0.886 nan 8.210 nan 0.000 0.423 490 H N 4.493 123.387 119.070 -0.293 0.000 2.600 490 H HA 0.448 5.001 4.556 -0.006 0.000 0.357 490 H C -1.048 174.160 175.328 -0.200 0.000 1.106 490 H CA -0.946 54.965 56.048 -0.228 0.000 1.193 490 H CB 2.245 31.923 29.762 -0.140 0.000 1.594 490 H HN 0.446 nan 8.280 nan 0.000 0.526 491 T N 3.220 117.737 114.554 -0.061 0.000 2.797 491 T HA 0.278 4.624 4.350 -0.006 0.000 0.279 491 T C -0.868 173.654 174.700 -0.297 0.000 0.991 491 T CA -0.644 61.386 62.100 -0.117 0.000 0.979 491 T CB 0.584 69.321 68.868 -0.218 0.000 0.943 491 T HN 0.304 nan 8.240 nan 0.000 0.444 492 Y N 2.000 122.353 120.300 0.090 0.000 2.360 492 Y HA 0.682 5.229 4.550 -0.006 0.000 0.337 492 Y C -0.199 175.832 175.900 0.219 0.000 1.039 492 Y CA -1.199 57.026 58.100 0.209 0.000 1.109 492 Y CB 1.239 39.861 38.460 0.270 0.000 1.201 492 Y HN 0.403 nan 8.280 nan 0.000 0.458 493 L N 3.475 124.966 121.223 0.447 0.000 2.409 493 L HA 0.556 4.892 4.340 -0.006 0.000 0.272 493 L C -1.397 175.771 176.870 0.496 0.000 0.980 493 L CA -0.475 54.514 54.840 0.249 0.000 0.826 493 L CB 1.463 43.619 42.059 0.162 0.000 1.268 493 L HN 0.784 nan 8.230 nan 0.000 0.407 494 W N 0.901 122.303 121.300 0.170 0.000 3.213 494 W HA 0.603 5.260 4.660 -0.006 0.000 0.318 494 W C -1.104 175.564 176.519 0.250 0.000 1.248 494 W CA -0.860 56.624 57.345 0.231 0.000 1.187 494 W CB 0.401 29.982 29.460 0.202 0.000 1.403 494 W HN 0.275 nan 8.180 nan 0.000 0.556 495 H N 1.801 121.029 119.070 0.263 0.000 2.629 495 H HA 0.388 4.940 4.556 -0.006 0.000 0.357 495 H C 1.022 176.487 175.328 0.229 0.000 1.121 495 H CA -0.221 55.906 56.048 0.132 0.000 1.406 495 H CB 1.477 31.327 29.762 0.147 0.000 1.456 495 H HN 0.485 nan 8.280 nan 0.000 0.579 496 R N 0.987 121.556 120.500 0.116 0.000 2.308 496 R HA 0.075 4.412 4.340 -0.006 0.000 0.202 496 R C -0.301 176.065 176.300 0.110 0.000 0.898 496 R CA 0.184 56.368 56.100 0.141 0.000 1.046 496 R CB 0.525 30.826 30.300 0.002 0.000 1.026 496 R HN 0.836 nan 8.270 nan 0.000 0.512 497 Q N 0.000 119.858 119.800 0.096 0.000 2.315 497 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 497 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 497 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481