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 3gxd_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 0.000 177.541 177.584 -0.072 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 R N 0.335 120.781 120.500 -0.089 0.000 2.640 2 R HA -0.010 4.325 4.340 -0.009 0.000 0.255 2 R C -2.376 173.873 176.300 -0.086 0.000 0.882 2 R CA 0.518 56.559 56.100 -0.098 0.000 1.082 2 R CB -0.634 29.481 30.300 -0.308 0.000 0.883 2 R HN 0.346 nan 8.270 nan 0.000 0.421 3 P HA 0.120 nan 4.420 nan 0.000 0.310 3 P C -0.381 176.981 177.300 0.103 0.000 1.309 3 P CA -0.946 62.166 63.100 0.019 0.000 0.769 3 P CB 0.763 32.477 31.700 0.025 0.000 1.327 4 c N 1.444 120.072 118.600 0.046 0.000 2.499 4 c HA 0.362 4.927 4.570 -0.009 0.000 0.386 4 c C 0.438 174.569 174.090 0.069 0.000 1.293 4 c CA -0.637 55.732 56.329 0.066 0.000 1.884 4 c CB -2.033 40.474 42.510 -0.005 0.000 2.509 4 c HN 0.213 nan 8.230 nan 0.000 0.566 5 I N 8.743 129.369 120.570 0.094 0.000 2.308 5 I HA 0.292 4.457 4.170 -0.009 0.000 0.293 5 I C -1.964 174.157 176.117 0.006 0.000 1.078 5 I CA -2.562 58.730 61.300 -0.013 0.000 1.292 5 I CB 0.548 38.485 38.000 -0.105 0.000 1.423 5 I HN 0.514 nan 8.210 nan 0.000 0.493 6 P HA 0.334 nan 4.420 nan 0.000 0.286 6 P C -0.542 176.738 177.300 -0.033 0.000 1.269 6 P CA -0.490 62.605 63.100 -0.008 0.000 0.787 6 P CB 1.083 32.766 31.700 -0.029 0.000 0.920 7 K N 1.750 122.140 120.400 -0.016 0.000 2.316 7 K HA 0.551 4.866 4.320 -0.009 0.000 0.251 7 K C -0.652 175.871 176.600 -0.129 0.000 0.934 7 K CA -0.665 55.547 56.287 -0.126 0.000 0.802 7 K CB 1.352 33.741 32.500 -0.185 0.000 1.171 7 K HN 0.324 nan 8.250 nan 0.000 0.426 8 S N 2.841 118.399 115.700 -0.237 0.000 2.489 8 S HA 0.439 4.903 4.470 -0.009 0.000 0.291 8 S C -0.383 173.963 174.600 -0.424 0.000 1.151 8 S CA -0.552 57.534 58.200 -0.190 0.000 1.082 8 S CB 0.346 63.456 63.200 -0.151 0.000 1.019 8 S HN 0.560 nan 8.310 nan 0.000 0.492 9 F N 2.597 122.412 119.950 -0.225 0.000 2.654 9 F HA 0.392 4.915 4.527 -0.007 0.000 0.303 9 F C 1.723 177.199 175.800 -0.540 0.000 1.099 9 F CA 0.196 58.004 58.000 -0.320 0.000 1.270 9 F CB 0.772 39.601 39.000 -0.286 0.000 1.024 9 F HN 0.908 nan 8.300 nan 0.000 0.548 10 G N -0.833 107.775 108.800 -0.320 0.000 2.176 10 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.232 10 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.232 10 G C 0.162 174.845 174.900 -0.362 0.000 0.986 10 G CA -0.208 44.668 45.100 -0.373 0.000 0.643 10 G HN 0.385 nan 8.290 nan 0.000 0.522 11 Y N 0.614 120.955 120.300 0.069 0.000 2.684 11 Y HA 0.475 5.021 4.550 -0.007 0.000 0.373 11 Y C 2.261 178.191 175.900 0.050 0.000 1.291 11 Y CA -0.055 58.081 58.100 0.059 0.000 1.472 11 Y CB 0.245 38.743 38.460 0.063 0.000 1.618 11 Y HN 0.203 nan 8.280 nan 0.000 0.674 12 S N -1.245 114.611 115.700 0.260 0.000 2.561 12 S HA 0.149 4.614 4.470 -0.009 0.000 0.225 12 S C 0.367 175.025 174.600 0.098 0.000 0.977 12 S CA 0.455 58.732 58.200 0.129 0.000 0.926 12 S CB -0.057 63.202 63.200 0.098 0.000 0.769 12 S HN 0.422 nan 8.310 nan 0.000 0.533 13 S N -0.478 115.318 115.700 0.159 0.000 2.672 13 S HA 0.615 5.080 4.470 -0.009 0.000 0.271 13 S C -1.016 173.672 174.600 0.146 0.000 1.171 13 S CA -0.300 57.980 58.200 0.133 0.000 0.817 13 S CB 1.155 64.495 63.200 0.234 0.000 1.150 13 S HN 0.729 nan 8.310 nan 0.000 0.478 14 V N 0.711 120.698 119.914 0.122 0.000 2.966 14 V HA 0.964 5.078 4.120 -0.009 0.000 0.317 14 V C 0.282 176.481 176.094 0.175 0.000 1.070 14 V CA -0.416 61.950 62.300 0.110 0.000 1.008 14 V CB 1.068 32.915 31.823 0.040 0.000 1.070 14 V HN 0.957 nan 8.190 nan 0.000 0.457 15 V N -0.292 119.731 119.914 0.181 0.000 2.966 15 V HA 0.677 4.792 4.120 -0.009 0.000 0.317 15 V C 0.071 176.284 176.094 0.199 0.000 1.070 15 V CA -0.558 61.876 62.300 0.222 0.000 1.008 15 V CB 1.327 33.279 31.823 0.214 0.000 1.070 15 V HN 1.105 nan 8.190 nan 0.000 0.457 16 c N 2.594 121.336 118.600 0.237 0.000 2.307 16 c HA 0.652 5.217 4.570 -0.009 0.000 0.340 16 c C 0.311 174.494 174.090 0.155 0.000 1.275 16 c CA -0.618 55.816 56.329 0.175 0.000 1.811 16 c CB 0.112 42.744 42.510 0.204 0.000 2.372 16 c HN 0.749 nan 8.230 nan 0.000 0.531 17 V N 3.522 123.510 119.914 0.124 0.000 2.432 17 V HA 0.325 4.439 4.120 -0.009 0.000 0.275 17 V C 0.348 176.370 176.094 -0.120 0.000 1.043 17 V CA -0.091 62.257 62.300 0.080 0.000 0.925 17 V CB 0.489 32.381 31.823 0.115 0.000 0.985 17 V HN 1.075 nan 8.190 nan 0.000 0.466 18 c N 4.983 123.305 118.600 -0.464 0.000 2.630 18 c HA 0.896 5.461 4.570 -0.009 0.000 0.346 18 c C 0.255 173.922 174.090 -0.705 0.000 1.245 18 c CA -0.518 55.384 56.329 -0.711 0.000 1.804 18 c CB 1.653 43.322 42.510 -1.402 0.000 2.279 18 c HN 1.126 nan 8.230 nan 0.000 0.498 19 N N -0.817 117.608 118.700 -0.457 0.000 3.449 19 N HA 0.401 5.136 4.740 -0.009 0.000 0.312 19 N C 0.066 175.533 175.510 -0.071 0.000 1.557 19 N CA -0.045 52.871 53.050 -0.224 0.000 0.864 19 N CB 0.183 38.595 38.487 -0.125 0.000 1.799 19 N HN 0.528 nan 8.380 nan 0.000 0.554 20 A N -1.100 121.713 122.820 -0.011 0.000 2.019 20 A HA -0.012 4.303 4.320 -0.009 0.000 0.219 20 A C 1.630 179.230 177.584 0.027 0.000 1.164 20 A CA 2.838 54.891 52.037 0.026 0.000 0.644 20 A CB -1.234 17.779 19.000 0.023 0.000 0.805 20 A HN 0.971 nan 8.150 nan 0.000 0.449 21 T N -6.424 108.147 114.554 0.029 0.000 2.954 21 T HA 0.286 4.631 4.350 -0.009 0.000 0.252 21 T C 0.031 174.780 174.700 0.081 0.000 0.983 21 T CA 0.003 62.131 62.100 0.047 0.000 0.941 21 T CB -0.076 68.824 68.868 0.053 0.000 1.141 21 T HN 0.266 nan 8.240 nan 0.000 0.500 22 Y N 0.583 120.835 120.300 -0.080 0.000 2.346 22 Y HA 0.630 5.176 4.550 -0.007 0.000 0.332 22 Y C -1.412 174.403 175.900 -0.142 0.000 0.985 22 Y CA -1.492 56.553 58.100 -0.092 0.000 1.112 22 Y CB 1.745 40.152 38.460 -0.089 0.000 1.170 22 Y HN 0.308 nan 8.280 nan 0.000 0.447 23 c N 7.739 126.008 118.600 -0.552 0.000 2.608 23 c HA 0.351 4.916 4.570 -0.009 0.000 0.325 23 c C -1.099 172.678 174.090 -0.521 0.000 1.147 23 c CA -0.923 55.157 56.329 -0.415 0.000 1.359 23 c CB 0.202 42.596 42.510 -0.194 0.000 1.912 23 c HN 0.936 nan 8.230 nan 0.000 0.466 24 D N 3.691 123.904 120.400 -0.312 0.000 2.472 24 D HA 0.349 4.984 4.640 -0.009 0.000 0.237 24 D C -0.135 176.043 176.300 -0.204 0.000 1.141 24 D CA 0.487 54.352 54.000 -0.225 0.000 0.875 24 D CB 0.882 41.649 40.800 -0.056 0.000 1.192 24 D HN 0.780 nan 8.370 nan 0.000 0.450 25 S N -0.073 115.485 115.700 -0.237 0.000 2.587 25 S HA 0.589 5.054 4.470 -0.009 0.000 0.269 25 S C -0.933 173.507 174.600 -0.267 0.000 1.154 25 S CA -1.087 57.001 58.200 -0.188 0.000 0.824 25 S CB 0.594 63.746 63.200 -0.080 0.000 1.118 25 S HN 0.325 nan 8.310 nan 0.000 0.462 26 F N 1.301 121.267 119.950 0.028 0.000 2.380 26 F HA 0.478 5.000 4.527 -0.008 0.000 0.321 26 F C 1.120 176.936 175.800 0.027 0.000 1.103 26 F CA -0.397 57.631 58.000 0.047 0.000 1.067 26 F CB 0.574 39.604 39.000 0.050 0.000 1.265 26 F HN 0.529 nan 8.300 nan 0.000 0.517 27 D N 1.093 121.656 120.400 0.272 0.000 2.358 27 D HA 0.191 4.825 4.640 -0.009 0.000 0.244 27 D C -2.279 174.103 176.300 0.137 0.000 1.163 27 D CA -0.972 53.120 54.000 0.154 0.000 0.945 27 D CB 0.484 41.353 40.800 0.116 0.000 1.152 27 D HN 0.079 nan 8.370 nan 0.000 0.451 28 P HA 0.077 nan 4.420 nan 0.000 0.265 28 P C -2.269 175.021 177.300 -0.016 0.000 1.187 28 P CA -0.666 62.447 63.100 0.022 0.000 0.766 28 P CB -0.315 31.390 31.700 0.007 0.000 0.820 29 P HA 0.031 nan 4.420 nan 0.000 0.268 29 P C -0.791 176.352 177.300 -0.262 0.000 1.208 29 P CA 0.435 63.489 63.100 -0.077 0.000 0.777 29 P CB 0.371 32.037 31.700 -0.057 0.000 0.875 30 T N 1.958 116.345 114.554 -0.278 0.000 2.965 30 T HA 0.374 4.719 4.350 -0.009 0.000 0.306 30 T C -0.125 174.342 174.700 -0.388 0.000 0.991 30 T CA -0.482 61.273 62.100 -0.575 0.000 1.001 30 T CB -0.101 68.609 68.868 -0.264 0.000 0.984 30 T HN 0.214 nan 8.240 nan 0.000 0.446 31 F N 2.040 121.975 119.950 -0.024 0.000 2.395 31 F HA 0.187 4.709 4.527 -0.008 0.000 0.421 31 F C -2.028 173.640 175.800 -0.220 0.000 0.942 31 F CA -1.702 56.175 58.000 -0.205 0.000 1.107 31 F CB -1.071 37.812 39.000 -0.195 0.000 0.895 31 F HN 0.231 nan 8.300 nan 0.000 0.522 32 P HA 0.321 nan 4.420 nan 0.000 0.278 32 P C -0.484 176.768 177.300 -0.081 0.000 1.238 32 P CA -0.503 62.572 63.100 -0.041 0.000 0.794 32 P CB 1.094 32.794 31.700 -0.001 0.000 0.955 33 A N 3.348 126.160 122.820 -0.013 0.000 2.462 33 A HA 0.209 4.524 4.320 -0.009 0.000 0.243 33 A C 0.158 177.763 177.584 0.036 0.000 1.076 33 A CA -0.341 51.696 52.037 0.000 0.000 0.773 33 A CB -0.334 18.670 19.000 0.007 0.000 1.010 33 A HN 0.591 nan 8.150 nan 0.000 0.493 34 L N 2.255 123.521 121.223 0.072 0.000 2.578 34 L HA 0.354 4.688 4.340 -0.009 0.000 0.279 34 L C 1.381 178.295 176.870 0.072 0.000 1.227 34 L CA 2.139 57.045 54.840 0.110 0.000 0.900 34 L CB -0.117 42.010 42.059 0.113 0.000 1.144 34 L HN 1.502 nan 8.230 nan 0.000 0.496 35 G N 2.501 111.348 108.800 0.080 0.000 2.307 35 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.210 35 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.210 35 G C 0.298 175.217 174.900 0.032 0.000 1.005 35 G CA 0.225 45.352 45.100 0.045 0.000 0.634 35 G HN 1.014 nan 8.290 nan 0.000 0.496 36 T N -0.209 114.366 114.554 0.035 0.000 2.885 36 T HA 0.742 5.086 4.350 -0.009 0.000 0.285 36 T C -0.192 174.563 174.700 0.092 0.000 1.019 36 T CA -0.355 61.732 62.100 -0.022 0.000 1.010 36 T CB 2.109 70.922 68.868 -0.092 0.000 1.022 36 T HN 1.351 nan 8.240 nan 0.000 0.466 37 F N -0.024 119.948 119.950 0.037 0.000 2.470 37 F HA 0.833 5.354 4.527 -0.009 0.000 0.329 37 F C -0.178 175.672 175.800 0.084 0.000 1.072 37 F CA -1.156 56.916 58.000 0.119 0.000 0.989 37 F CB 1.119 40.181 39.000 0.104 0.000 1.193 37 F HN 0.530 nan 8.300 nan 0.000 0.481 38 S N 2.655 118.537 115.700 0.304 0.000 2.541 38 S HA 0.576 5.041 4.470 -0.009 0.000 0.283 38 S C -0.669 174.066 174.600 0.225 0.000 1.196 38 S CA -0.834 57.427 58.200 0.103 0.000 1.062 38 S CB 1.059 64.275 63.200 0.028 0.000 1.009 38 S HN 0.722 nan 8.310 nan 0.000 0.502 39 R N 2.530 123.024 120.500 -0.010 0.000 2.518 39 R HA 0.245 4.580 4.340 -0.009 0.000 0.296 39 R C -2.210 173.914 176.300 -0.293 0.000 1.080 39 R CA -0.390 55.639 56.100 -0.119 0.000 0.922 39 R CB 0.417 30.709 30.300 -0.014 0.000 1.184 39 R HN 0.644 nan 8.270 nan 0.000 0.445 40 Y N 1.919 122.113 120.300 -0.176 0.000 2.313 40 Y HA 0.353 4.897 4.550 -0.009 0.000 0.332 40 Y C 0.611 176.587 175.900 0.127 0.000 1.071 40 Y CA -0.175 57.921 58.100 -0.006 0.000 1.169 40 Y CB 1.424 39.899 38.460 0.025 0.000 1.192 40 Y HN 0.530 nan 8.280 nan 0.000 0.487 41 E N 1.342 121.730 120.200 0.314 0.000 2.288 41 E HA 0.714 5.059 4.350 -0.009 0.000 0.268 41 E C -1.544 175.288 176.600 0.385 0.000 0.885 41 E CA -0.699 55.926 56.400 0.376 0.000 0.767 41 E CB 1.404 31.222 29.700 0.197 0.000 1.220 41 E HN 0.586 nan 8.360 nan 0.000 0.427 42 S N 1.575 117.511 115.700 0.394 0.000 2.571 42 S HA 0.517 4.982 4.470 -0.009 0.000 0.284 42 S C -1.051 173.699 174.600 0.250 0.000 1.128 42 S CA -0.831 57.573 58.200 0.340 0.000 0.970 42 S CB 1.745 65.256 63.200 0.519 0.000 1.039 42 S HN 0.637 nan 8.310 nan 0.000 0.485 43 T N -0.742 113.788 114.554 -0.040 0.000 2.906 43 T HA 0.516 4.860 4.350 -0.009 0.000 0.295 43 T C 0.910 175.004 174.700 -1.011 0.000 1.061 43 T CA -0.961 60.899 62.100 -0.401 0.000 1.000 43 T CB 1.750 70.499 68.868 -0.197 0.000 1.103 43 T HN 0.424 nan 8.240 nan 0.000 0.486 44 R N 1.046 120.613 120.500 -1.555 0.000 2.112 44 R HA -0.153 4.182 4.340 -0.009 0.000 0.242 44 R C 2.216 178.179 176.300 -0.561 0.000 1.137 44 R CA 2.452 57.744 56.100 -1.346 0.000 0.944 44 R CB -0.871 28.839 30.300 -0.983 0.000 0.857 44 R HN 0.871 nan 8.270 nan 0.000 0.435 45 S N -1.760 113.725 115.700 -0.359 0.000 2.603 45 S HA 0.072 4.536 4.470 -0.009 0.000 0.229 45 S C 1.224 175.732 174.600 -0.153 0.000 0.972 45 S CA 0.723 58.808 58.200 -0.193 0.000 0.935 45 S CB 0.649 63.777 63.200 -0.120 0.000 0.769 45 S HN 0.618 nan 8.310 nan 0.000 0.536 46 G N 0.696 109.387 108.800 -0.182 0.000 2.370 46 G HA2 -0.116 3.839 3.960 -0.009 0.000 0.174 46 G HA3 -0.116 3.839 3.960 -0.009 0.000 0.174 46 G C 0.011 174.857 174.900 -0.091 0.000 1.002 46 G CA -0.837 44.195 45.100 -0.112 0.000 0.730 46 G HN 0.433 nan 8.290 nan 0.000 0.497 47 R N 0.521 120.971 120.500 -0.084 0.000 2.594 47 R HA 0.579 4.913 4.340 -0.009 0.000 0.272 47 R C -0.259 176.016 176.300 -0.041 0.000 1.074 47 R CA -0.069 56.006 56.100 -0.042 0.000 1.105 47 R CB 0.475 30.773 30.300 -0.003 0.000 1.008 47 R HN 0.009 nan 8.270 nan 0.000 0.472 48 R N 3.247 123.709 120.500 -0.064 0.000 2.545 48 R HA 0.147 4.482 4.340 -0.009 0.000 0.289 48 R C -0.127 176.165 176.300 -0.013 0.000 1.327 48 R CA -0.706 55.297 56.100 -0.162 0.000 1.040 48 R CB 1.052 31.106 30.300 -0.410 0.000 1.176 48 R HN 0.770 nan 8.270 nan 0.000 0.518 49 M N 0.599 120.292 119.600 0.155 0.000 2.333 49 M HA -0.238 4.237 4.480 -0.009 0.000 0.199 49 M C -0.517 175.980 176.300 0.328 0.000 0.376 49 M CA 1.137 56.638 55.300 0.336 0.000 0.440 49 M CB -0.803 32.107 32.600 0.516 0.000 1.506 49 M HN 0.444 nan 8.290 nan 0.000 0.889 50 E N 0.747 121.040 120.200 0.155 0.000 2.415 50 E HA 0.149 4.494 4.350 -0.009 0.000 0.260 50 E C -0.209 176.364 176.600 -0.044 0.000 1.016 50 E CA -0.288 56.144 56.400 0.053 0.000 0.924 50 E CB 0.551 30.260 29.700 0.015 0.000 0.961 50 E HN 0.289 nan 8.360 nan 0.000 0.459 51 L N 3.602 124.743 121.223 -0.136 0.000 2.349 51 L HA 0.226 4.561 4.340 -0.009 0.000 0.275 51 L C -0.501 176.220 176.870 -0.249 0.000 1.115 51 L CA 0.417 55.020 54.840 -0.396 0.000 0.820 51 L CB 0.922 42.749 42.059 -0.386 0.000 1.135 51 L HN 0.507 nan 8.230 nan 0.000 0.445 52 S N 5.515 121.048 115.700 -0.279 0.000 2.607 52 S HA 0.792 5.257 4.470 -0.009 0.000 0.273 52 S C -0.787 173.684 174.600 -0.215 0.000 1.148 52 S CA -0.982 57.104 58.200 -0.190 0.000 0.833 52 S CB 1.703 64.827 63.200 -0.126 0.000 1.130 52 S HN 0.839 nan 8.310 nan 0.000 0.470 53 M N 0.769 120.226 119.600 -0.238 0.000 2.631 53 M HA 0.803 5.278 4.480 -0.009 0.000 0.288 53 M C -0.983 174.994 176.300 -0.538 0.000 1.260 53 M CA -0.017 55.072 55.300 -0.351 0.000 0.842 53 M CB 1.698 34.155 32.600 -0.238 0.000 1.743 53 M HN 1.202 nan 8.290 nan 0.000 0.461 54 G N 2.306 110.538 108.800 -0.946 0.000 2.608 54 G HA2 0.747 4.702 3.960 -0.009 0.000 0.291 54 G HA3 0.747 4.702 3.960 -0.009 0.000 0.291 54 G C -3.441 170.945 174.900 -0.858 0.000 1.425 54 G CA -0.747 43.670 45.100 -1.137 0.000 0.787 54 G HN 0.435 nan 8.290 nan 0.000 0.484 55 P HA 0.510 nan 4.420 nan 0.000 0.296 55 P C -0.426 176.963 177.300 0.148 0.000 1.301 55 P CA -0.636 62.420 63.100 -0.074 0.000 0.862 55 P CB 1.679 33.361 31.700 -0.029 0.000 1.046 56 I N 3.036 123.671 120.570 0.108 0.000 2.269 56 I HA 0.110 4.275 4.170 -0.009 0.000 0.293 56 I C 1.092 177.248 176.117 0.065 0.000 1.106 56 I CA -0.431 60.920 61.300 0.085 0.000 1.248 56 I CB -0.103 37.897 38.000 -0.001 0.000 1.444 56 I HN 0.159 nan 8.210 nan 0.000 0.497 57 Q N 4.692 124.540 119.800 0.080 0.000 2.361 57 Q HA 0.165 4.500 4.340 -0.009 0.000 0.276 57 Q C 0.986 177.050 176.000 0.106 0.000 1.022 57 Q CA -0.103 55.738 55.803 0.063 0.000 0.898 57 Q CB 1.117 29.874 28.738 0.032 0.000 1.246 57 Q HN 0.799 nan 8.270 nan 0.000 0.410 58 A N 2.984 125.847 122.820 0.072 0.000 2.119 58 A HA -0.017 4.297 4.320 -0.009 0.000 0.216 58 A C 0.272 177.902 177.584 0.076 0.000 1.152 58 A CA 0.601 52.703 52.037 0.108 0.000 0.708 58 A CB 0.163 19.201 19.000 0.065 0.000 0.805 58 A HN 0.627 nan 8.150 nan 0.000 0.460 59 N N -0.866 117.782 118.700 -0.087 0.000 2.292 59 N HA 0.450 5.185 4.740 -0.009 0.000 0.303 59 N C -1.225 173.953 175.510 -0.555 0.000 1.140 59 N CA -0.384 52.494 53.050 -0.286 0.000 0.788 59 N CB 1.216 39.608 38.487 -0.158 0.000 1.361 59 N HN 0.413 nan 8.380 nan 0.000 0.489 60 H N -0.738 117.781 119.070 -0.919 0.000 2.974 60 H HA 0.393 4.944 4.556 -0.009 0.000 0.366 60 H C -1.301 173.790 175.328 -0.396 0.000 1.155 60 H CA -0.587 55.024 56.048 -0.728 0.000 1.186 60 H CB 1.515 30.654 29.762 -1.039 0.000 1.799 60 H HN 0.555 nan 8.280 nan 0.000 0.541 61 T N 2.336 116.359 114.554 -0.886 0.000 2.947 61 T HA 0.349 4.694 4.350 -0.009 0.000 0.337 61 T C 1.110 175.347 174.700 -0.771 0.000 1.139 61 T CA -0.347 61.377 62.100 -0.628 0.000 0.992 61 T CB 1.022 69.689 68.868 -0.335 0.000 1.043 61 T HN 0.686 nan 8.240 nan 0.000 0.498 62 G N 2.402 110.887 108.800 -0.525 0.000 2.277 62 G HA2 0.250 4.205 3.960 -0.009 0.000 0.379 62 G HA3 0.250 4.205 3.960 -0.009 0.000 0.379 62 G C 1.009 175.859 174.900 -0.083 0.000 1.354 62 G CA 1.597 46.573 45.100 -0.205 0.000 1.158 62 G HN 1.967 nan 8.290 nan 0.000 0.629 63 T N -6.043 108.519 114.554 0.014 0.000 6.560 63 T HA -0.138 4.206 4.350 -0.009 0.000 0.282 63 T C 1.364 176.089 174.700 0.041 0.000 2.166 63 T CA 1.436 63.546 62.100 0.017 0.000 3.676 63 T CB -1.843 67.019 68.868 -0.010 0.000 0.961 63 T HN 2.152 nan 8.240 nan 0.000 0.735 64 G N 1.447 110.292 108.800 0.075 0.000 2.509 64 G HA2 0.601 4.556 3.960 -0.009 0.000 0.269 64 G HA3 0.601 4.556 3.960 -0.009 0.000 0.269 64 G C -0.254 174.688 174.900 0.071 0.000 1.416 64 G CA -0.321 44.820 45.100 0.069 0.000 1.052 64 G HN 0.646 nan 8.290 nan 0.000 0.542 65 L N -0.529 120.721 121.223 0.045 0.000 2.371 65 L HA 0.717 5.052 4.340 -0.009 0.000 0.272 65 L C -0.561 176.321 176.870 0.019 0.000 1.124 65 L CA -0.671 54.186 54.840 0.028 0.000 0.816 65 L CB 1.278 43.343 42.059 0.009 0.000 1.129 65 L HN 0.371 nan 8.230 nan 0.000 0.448 66 L N 5.319 126.554 121.223 0.020 0.000 2.464 66 L HA 0.625 4.960 4.340 -0.009 0.000 0.266 66 L C -1.853 175.008 176.870 -0.014 0.000 0.965 66 L CA -0.309 54.534 54.840 0.005 0.000 0.833 66 L CB 1.856 43.965 42.059 0.082 0.000 1.296 66 L HN 0.496 nan 8.230 nan 0.000 0.405 67 L N 3.978 125.170 121.223 -0.053 0.000 2.356 67 L HA 0.656 4.991 4.340 -0.009 0.000 0.277 67 L C -0.480 176.353 176.870 -0.063 0.000 0.996 67 L CA -0.585 54.230 54.840 -0.042 0.000 0.822 67 L CB 1.991 44.027 42.059 -0.038 0.000 1.256 67 L HN 0.545 nan 8.230 nan 0.000 0.413 68 T N 3.490 118.020 114.554 -0.040 0.000 2.771 68 T HA 0.406 4.751 4.350 -0.009 0.000 0.281 68 T C -0.272 174.420 174.700 -0.013 0.000 0.982 68 T CA -0.428 61.638 62.100 -0.057 0.000 0.978 68 T CB 1.714 70.550 68.868 -0.053 0.000 0.930 68 T HN 0.289 nan 8.240 nan 0.000 0.447 69 L N 4.055 125.278 121.223 0.000 0.000 2.462 69 L HA 0.199 4.534 4.340 -0.009 0.000 0.272 69 L C 0.232 177.129 176.870 0.045 0.000 1.166 69 L CA 0.524 55.399 54.840 0.058 0.000 0.880 69 L CB 0.333 42.474 42.059 0.137 0.000 1.142 69 L HN 0.622 nan 8.230 nan 0.000 0.473 70 Q N 6.731 126.568 119.800 0.063 0.000 2.730 70 Q HA 0.249 4.583 4.340 -0.009 0.000 0.244 70 Q C -1.763 174.278 176.000 0.070 0.000 1.176 70 Q CA -1.556 54.285 55.803 0.063 0.000 1.024 70 Q CB 0.656 29.440 28.738 0.076 0.000 1.215 70 Q HN 0.553 nan 8.270 nan 0.000 0.542 71 P HA -0.182 nan 4.420 nan 0.000 0.226 71 P C 0.746 178.069 177.300 0.038 0.000 1.146 71 P CA 1.105 64.237 63.100 0.052 0.000 0.773 71 P CB 0.457 32.184 31.700 0.046 0.000 0.772 72 E N -0.630 119.588 120.200 0.029 0.000 2.102 72 E HA -0.001 4.344 4.350 -0.009 0.000 0.190 72 E C 0.766 177.351 176.600 -0.025 0.000 0.971 72 E CA 0.492 56.895 56.400 0.005 0.000 0.821 72 E CB -0.520 29.182 29.700 0.004 0.000 0.777 72 E HN 0.427 nan 8.360 nan 0.000 0.460 73 Q N 2.251 122.043 119.800 -0.013 0.000 2.282 73 Q HA 0.018 4.353 4.340 -0.009 0.000 0.276 73 Q C -0.194 175.689 176.000 -0.195 0.000 1.198 73 Q CA 0.740 56.477 55.803 -0.109 0.000 0.943 73 Q CB -0.224 28.566 28.738 0.086 0.000 1.275 73 Q HN 0.034 nan 8.270 nan 0.000 0.424 74 K N 2.146 122.342 120.400 -0.341 0.000 2.098 74 K HA 0.555 4.870 4.320 -0.009 0.000 0.261 74 K C -0.485 175.782 176.600 -0.554 0.000 0.987 74 K CA -0.184 55.961 56.287 -0.237 0.000 0.916 74 K CB 0.894 33.329 32.500 -0.109 0.000 1.039 74 K HN 0.274 nan 8.250 nan 0.000 0.455 75 F N -0.311 119.664 119.950 0.040 0.000 3.430 75 F HA 0.119 4.641 4.527 -0.009 0.000 0.299 75 F C 0.001 175.835 175.800 0.058 0.000 1.472 75 F CA -0.859 57.170 58.000 0.048 0.000 1.004 75 F CB 0.136 39.140 39.000 0.007 0.000 1.708 75 F HN 0.365 nan 8.300 nan 0.000 0.435 76 Q N 2.568 122.543 119.800 0.292 0.000 2.352 76 Q HA 0.214 4.549 4.340 -0.009 0.000 0.260 76 Q C -1.134 174.950 176.000 0.140 0.000 0.976 76 Q CA -0.023 55.888 55.803 0.180 0.000 0.881 76 Q CB 0.972 29.795 28.738 0.141 0.000 1.235 76 Q HN 0.484 nan 8.270 nan 0.000 0.419 77 K N 1.213 121.686 120.400 0.120 0.000 2.202 77 K HA 0.382 4.697 4.320 -0.009 0.000 0.264 77 K C -0.637 176.014 176.600 0.085 0.000 1.010 77 K CA -0.600 55.745 56.287 0.097 0.000 0.940 77 K CB 1.276 33.830 32.500 0.090 0.000 0.983 77 K HN 0.428 nan 8.250 nan 0.000 0.475 78 V N 3.082 123.036 119.914 0.066 0.000 2.398 78 V HA 0.073 4.188 4.120 -0.009 0.000 0.286 78 V C 0.848 176.952 176.094 0.017 0.000 1.026 78 V CA -0.273 62.054 62.300 0.044 0.000 0.868 78 V CB 1.465 33.331 31.823 0.073 0.000 0.982 78 V HN 0.756 nan 8.190 nan 0.000 0.443 79 K N 4.041 124.435 120.400 -0.010 0.000 2.078 79 K HA 0.468 4.783 4.320 -0.009 0.000 0.203 79 K C 0.705 177.239 176.600 -0.110 0.000 1.043 79 K CA 1.386 57.638 56.287 -0.059 0.000 0.960 79 K CB 0.109 32.608 32.500 -0.002 0.000 0.761 79 K HN 0.960 nan 8.250 nan 0.000 0.448 80 G N -1.890 106.815 108.800 -0.159 0.000 2.351 80 G HA2 0.246 4.201 3.960 -0.009 0.000 0.279 80 G HA3 0.246 4.201 3.960 -0.009 0.000 0.279 80 G C -1.608 173.040 174.900 -0.419 0.000 1.297 80 G CA -0.890 44.127 45.100 -0.137 0.000 0.886 80 G HN 0.026 nan 8.290 nan 0.000 0.493 81 F N -0.130 119.767 119.950 -0.088 0.000 2.588 81 F HA 0.878 5.400 4.527 -0.008 0.000 0.314 81 F C 0.824 176.364 175.800 -0.433 0.000 1.069 81 F CA 0.528 58.427 58.000 -0.169 0.000 0.931 81 F CB 2.471 41.415 39.000 -0.092 0.000 1.260 81 F HN 1.218 nan 8.300 nan 0.000 0.465 82 G N -0.283 108.172 108.800 -0.574 0.000 2.348 82 G HA2 0.569 4.524 3.960 -0.009 0.000 0.296 82 G HA3 0.569 4.524 3.960 -0.009 0.000 0.296 82 G C -1.412 173.053 174.900 -0.725 0.000 1.258 82 G CA -0.046 44.446 45.100 -1.013 0.000 0.868 82 G HN 1.057 nan 8.290 nan 0.000 0.488 83 G N -1.740 106.876 108.800 -0.306 0.000 2.721 83 G HA2 0.794 4.748 3.960 -0.009 0.000 0.296 83 G HA3 0.794 4.748 3.960 -0.009 0.000 0.296 83 G C -1.167 173.785 174.900 0.086 0.000 1.383 83 G CA 0.429 45.502 45.100 -0.044 0.000 0.788 83 G HN 1.775 nan 8.290 nan 0.000 0.500 84 A N -0.055 122.857 122.820 0.154 0.000 2.271 84 A HA 0.599 4.914 4.320 -0.009 0.000 0.317 84 A C 0.005 177.684 177.584 0.158 0.000 1.245 84 A CA -0.645 51.526 52.037 0.223 0.000 0.857 84 A CB 1.123 20.371 19.000 0.414 0.000 1.175 84 A HN 0.651 nan 8.150 nan 0.000 0.512 85 M N 4.109 123.806 119.600 0.162 0.000 3.445 85 M HA 0.111 4.586 4.480 -0.009 0.000 0.224 85 M C 0.926 177.292 176.300 0.111 0.000 1.551 85 M CA -0.065 55.311 55.300 0.126 0.000 1.671 85 M CB -1.359 31.323 32.600 0.136 0.000 1.159 85 M HN 0.764 nan 8.290 nan 0.000 0.547 86 T N -1.385 113.196 114.554 0.046 0.000 2.802 86 T HA 0.136 4.481 4.350 -0.009 0.000 0.305 86 T C 0.971 175.688 174.700 0.028 0.000 1.053 86 T CA -0.618 61.482 62.100 0.000 0.000 1.058 86 T CB 0.654 69.428 68.868 -0.156 0.000 0.988 86 T HN 0.482 nan 8.240 nan 0.000 0.539 87 D N 1.244 121.671 120.400 0.044 0.000 2.126 87 D HA -0.147 4.487 4.640 -0.009 0.000 0.190 87 D C 2.363 178.692 176.300 0.050 0.000 1.001 87 D CA 1.999 56.042 54.000 0.072 0.000 0.841 87 D CB -0.898 39.964 40.800 0.104 0.000 0.949 87 D HN 0.758 nan 8.370 nan 0.000 0.446 88 A N 1.004 123.851 122.820 0.045 0.000 1.877 88 A HA -0.046 4.269 4.320 -0.009 0.000 0.216 88 A C 2.349 179.932 177.584 -0.001 0.000 1.186 88 A CA 2.579 54.644 52.037 0.047 0.000 0.620 88 A CB -0.942 18.138 19.000 0.133 0.000 0.822 88 A HN 0.246 nan 8.150 nan 0.000 0.443 89 A N 0.004 122.794 122.820 -0.050 0.000 1.873 89 A HA 0.042 4.357 4.320 -0.009 0.000 0.218 89 A C 2.558 180.145 177.584 0.004 0.000 1.193 89 A CA 2.651 54.667 52.037 -0.036 0.000 0.629 89 A CB -1.255 17.719 19.000 -0.044 0.000 0.826 89 A HN 1.215 nan 8.150 nan 0.000 0.447 90 A N -0.189 122.645 122.820 0.022 0.000 1.917 90 A HA -0.069 4.246 4.320 -0.009 0.000 0.219 90 A C 2.185 179.782 177.584 0.021 0.000 1.182 90 A CA 2.014 54.070 52.037 0.031 0.000 0.633 90 A CB -0.702 18.326 19.000 0.047 0.000 0.819 90 A HN 1.232 nan 8.150 nan 0.000 0.448 91 L N -1.546 119.690 121.223 0.022 0.000 2.209 91 L HA 0.087 4.422 4.340 -0.009 0.000 0.207 91 L C 1.603 178.479 176.870 0.011 0.000 1.094 91 L CA 1.996 56.847 54.840 0.019 0.000 0.790 91 L CB -0.747 41.328 42.059 0.026 0.000 0.932 91 L HN 0.165 nan 8.230 nan 0.000 0.447 92 N N 1.117 119.820 118.700 0.006 0.000 2.166 92 N HA -0.179 4.556 4.740 -0.009 0.000 0.186 92 N C 2.027 177.527 175.510 -0.018 0.000 1.019 92 N CA 2.152 55.199 53.050 -0.005 0.000 0.856 92 N CB -0.273 38.207 38.487 -0.013 0.000 0.993 92 N HN 0.759 nan 8.380 nan 0.000 0.426 93 I N -1.089 119.467 120.570 -0.024 0.000 2.406 93 I HA -0.076 4.088 4.170 -0.009 0.000 0.249 93 I C 1.633 177.738 176.117 -0.021 0.000 1.122 93 I CA 0.954 62.227 61.300 -0.045 0.000 1.431 93 I CB -0.307 37.660 38.000 -0.054 0.000 1.087 93 I HN -0.062 nan 8.210 nan 0.000 0.424 94 L N 1.543 122.763 121.223 -0.004 0.000 2.633 94 L HA 0.018 4.353 4.340 -0.009 0.000 0.235 94 L C 2.591 179.465 176.870 0.007 0.000 1.163 94 L CA 0.678 55.520 54.840 0.004 0.000 0.859 94 L CB -0.412 41.653 42.059 0.009 0.000 0.973 94 L HN 0.404 nan 8.230 nan 0.000 0.451 95 A N -0.676 122.147 122.820 0.005 0.000 2.218 95 A HA 0.205 4.520 4.320 -0.009 0.000 0.209 95 A C 1.021 178.613 177.584 0.014 0.000 1.168 95 A CA 0.027 52.069 52.037 0.010 0.000 0.804 95 A CB 0.015 19.021 19.000 0.009 0.000 0.834 95 A HN 0.235 nan 8.150 nan 0.000 0.482 96 L N 0.834 122.067 121.223 0.016 0.000 2.439 96 L HA 0.276 4.611 4.340 -0.009 0.000 0.259 96 L C 0.904 177.793 176.870 0.031 0.000 1.129 96 L CA -0.648 54.212 54.840 0.032 0.000 0.803 96 L CB 1.324 43.414 42.059 0.051 0.000 1.161 96 L HN 0.351 nan 8.230 nan 0.000 0.462 97 S N 0.546 116.268 115.700 0.037 0.000 2.568 97 S HA 0.088 4.553 4.470 -0.009 0.000 0.282 97 S C -1.928 172.694 174.600 0.036 0.000 1.338 97 S CA -1.021 57.198 58.200 0.031 0.000 1.045 97 S CB 0.645 63.863 63.200 0.029 0.000 0.873 97 S HN 0.412 nan 8.310 nan 0.000 0.516 98 P HA -0.110 nan 4.420 nan 0.000 0.217 98 P C -1.508 175.814 177.300 0.036 0.000 1.158 98 P CA 1.630 64.746 63.100 0.027 0.000 0.887 98 P CB -1.234 30.478 31.700 0.021 0.000 0.792 99 P HA -0.066 nan 4.420 nan 0.000 0.217 99 P C 1.389 178.735 177.300 0.077 0.000 1.151 99 P CA 1.698 64.826 63.100 0.047 0.000 0.828 99 P CB -0.646 31.076 31.700 0.037 0.000 0.788 100 A N -0.173 122.704 122.820 0.096 0.000 1.972 100 A HA -0.244 4.071 4.320 -0.009 0.000 0.219 100 A C 2.212 179.907 177.584 0.185 0.000 1.169 100 A CA 1.456 53.608 52.037 0.192 0.000 0.635 100 A CB -1.269 17.846 19.000 0.192 0.000 0.810 100 A HN 0.191 nan 8.150 nan 0.000 0.446 101 Q N -0.299 119.547 119.800 0.076 0.000 2.170 101 Q HA -0.130 4.205 4.340 -0.009 0.000 0.203 101 Q C 1.701 177.711 176.000 0.017 0.000 0.976 101 Q CA 1.380 57.190 55.803 0.012 0.000 0.858 101 Q CB -0.145 28.600 28.738 0.011 0.000 0.907 101 Q HN 0.658 nan 8.270 nan 0.000 0.433 102 N N 0.261 118.991 118.700 0.049 0.000 2.250 102 N HA -0.049 4.685 4.740 -0.009 0.000 0.181 102 N C 1.839 177.391 175.510 0.070 0.000 1.017 102 N CA 0.758 53.840 53.050 0.053 0.000 0.866 102 N CB 0.017 38.532 38.487 0.047 0.000 0.985 102 N HN 0.233 nan 8.380 nan 0.000 0.429 103 L N 1.045 122.334 121.223 0.110 0.000 2.079 103 L HA -0.154 4.181 4.340 -0.009 0.000 0.210 103 L C 2.460 179.427 176.870 0.162 0.000 1.081 103 L CA 0.763 55.701 54.840 0.163 0.000 0.752 103 L CB -0.454 41.742 42.059 0.228 0.000 0.896 103 L HN 0.147 nan 8.230 nan 0.000 0.433 104 L N -0.204 120.998 121.223 -0.035 0.000 1.976 104 L HA -0.247 4.088 4.340 -0.009 0.000 0.209 104 L C 2.539 179.327 176.870 -0.136 0.000 1.071 104 L CA 1.511 56.057 54.840 -0.490 0.000 0.746 104 L CB -0.170 41.381 42.059 -0.847 0.000 0.890 104 L HN 0.134 nan 8.230 nan 0.000 0.432 105 L N -0.469 120.779 121.223 0.042 0.000 2.012 105 L HA -0.278 4.057 4.340 -0.009 0.000 0.210 105 L C 2.712 179.768 176.870 0.310 0.000 1.073 105 L CA 1.530 56.537 54.840 0.278 0.000 0.748 105 L CB -0.804 41.363 42.059 0.180 0.000 0.891 105 L HN 0.284 nan 8.230 nan 0.000 0.431 106 K N -0.015 120.482 120.400 0.161 0.000 2.074 106 K HA -0.174 4.140 4.320 -0.009 0.000 0.209 106 K C 2.275 178.935 176.600 0.100 0.000 1.048 106 K CA 1.843 58.211 56.287 0.135 0.000 0.926 106 K CB -0.231 32.321 32.500 0.086 0.000 0.713 106 K HN 0.245 nan 8.250 nan 0.000 0.444 107 S N 0.191 115.910 115.700 0.031 0.000 2.383 107 S HA -0.158 4.306 4.470 -0.009 0.000 0.229 107 S C 1.841 176.428 174.600 -0.021 0.000 1.030 107 S CA 1.313 59.507 58.200 -0.010 0.000 1.002 107 S CB -0.311 62.751 63.200 -0.229 0.000 0.829 107 S HN 0.350 nan 8.310 nan 0.000 0.467 108 Y N -0.907 119.308 120.300 -0.142 0.000 2.269 108 Y HA 0.103 4.648 4.550 -0.008 0.000 0.294 108 Y C 1.646 177.105 175.900 -0.735 0.000 1.120 108 Y CA 0.694 58.375 58.100 -0.699 0.000 1.159 108 Y CB 0.069 37.908 38.460 -1.035 0.000 1.024 108 Y HN 0.207 nan 8.280 nan 0.000 0.532 109 F N -1.744 118.285 119.950 0.133 0.000 2.712 109 F HA 0.130 4.652 4.527 -0.009 0.000 0.297 109 F C 1.339 177.180 175.800 0.068 0.000 1.114 109 F CA -0.261 57.808 58.000 0.116 0.000 1.305 109 F CB 0.091 39.166 39.000 0.124 0.000 1.086 109 F HN -0.268 nan 8.300 nan 0.000 0.599 110 S N 0.847 116.668 115.700 0.201 0.000 2.603 110 S HA -0.016 4.449 4.470 -0.009 0.000 0.268 110 S C 1.391 176.027 174.600 0.060 0.000 1.317 110 S CA -0.404 57.870 58.200 0.124 0.000 1.012 110 S CB 0.948 64.212 63.200 0.106 0.000 0.926 110 S HN 0.377 nan 8.310 nan 0.000 0.539 111 E N 1.459 121.685 120.200 0.044 0.000 2.274 111 E HA -0.134 4.211 4.350 -0.009 0.000 0.194 111 E C 0.888 177.484 176.600 -0.006 0.000 0.996 111 E CA 1.144 57.542 56.400 -0.003 0.000 0.840 111 E CB -0.131 29.573 29.700 0.006 0.000 0.772 111 E HN 0.910 nan 8.360 nan 0.000 0.491 112 E N -0.281 119.952 120.200 0.056 0.000 2.476 112 E HA 0.213 4.558 4.350 -0.009 0.000 0.191 112 E C 0.911 177.639 176.600 0.215 0.000 1.064 112 E CA 0.277 56.757 56.400 0.134 0.000 0.866 112 E CB 0.620 30.388 29.700 0.113 0.000 0.952 112 E HN 0.210 nan 8.360 nan 0.000 0.492 113 G N 1.604 110.476 108.800 0.121 0.000 3.247 113 G HA2 0.392 4.347 3.960 -0.009 0.000 0.163 113 G HA3 0.392 4.347 3.960 -0.009 0.000 0.163 113 G C 0.469 175.338 174.900 -0.052 0.000 1.206 113 G CA -0.562 44.621 45.100 0.138 0.000 0.918 113 G HN 0.267 nan 8.290 nan 0.000 0.625 114 I N -2.414 118.041 120.570 -0.192 0.000 3.927 114 I HA 0.539 4.704 4.170 -0.009 0.000 0.332 114 I C 1.071 176.989 176.117 -0.332 0.000 1.485 114 I CA 0.168 61.226 61.300 -0.404 0.000 1.131 114 I CB 0.580 38.196 38.000 -0.639 0.000 1.092 114 I HN 0.784 nan 8.210 nan 0.000 0.410 115 G N 1.282 109.958 108.800 -0.205 0.000 2.295 115 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.287 115 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.287 115 G C -0.063 174.899 174.900 0.103 0.000 1.055 115 G CA -0.101 44.949 45.100 -0.083 0.000 0.922 115 G HN 0.651 nan 8.290 nan 0.000 0.503 116 Y N 0.252 120.472 120.300 -0.132 0.000 2.610 116 Y HA 0.099 4.644 4.550 -0.008 0.000 0.332 116 Y C 1.674 177.627 175.900 0.088 0.000 1.201 116 Y CA 0.229 58.277 58.100 -0.086 0.000 1.465 116 Y CB 0.626 38.837 38.460 -0.415 0.000 1.283 116 Y HN 0.477 nan 8.280 nan 0.000 0.563 117 N N 1.641 120.454 118.700 0.188 0.000 2.118 117 N HA 0.092 4.827 4.740 -0.009 0.000 0.226 117 N C -0.880 174.668 175.510 0.063 0.000 1.305 117 N CA 0.216 53.342 53.050 0.126 0.000 0.890 117 N CB 0.748 39.271 38.487 0.060 0.000 1.118 117 N HN 0.232 nan 8.380 nan 0.000 0.511 118 I N 1.810 122.413 120.570 0.056 0.000 2.474 118 I HA 0.500 4.665 4.170 -0.009 0.000 0.294 118 I C -0.401 175.792 176.117 0.127 0.000 1.005 118 I CA -0.980 60.352 61.300 0.053 0.000 1.113 118 I CB 1.785 39.811 38.000 0.043 0.000 1.289 118 I HN -0.086 nan 8.210 nan 0.000 0.436 119 I N 5.167 125.832 120.570 0.158 0.000 2.478 119 I HA 0.393 4.558 4.170 -0.009 0.000 0.287 119 I C 0.117 176.349 176.117 0.191 0.000 1.042 119 I CA -0.653 60.756 61.300 0.181 0.000 1.067 119 I CB 2.169 40.267 38.000 0.163 0.000 1.233 119 I HN 0.504 nan 8.210 nan 0.000 0.431 120 R N 5.447 126.071 120.500 0.207 0.000 2.357 120 R HA 0.675 5.009 4.340 -0.009 0.000 0.296 120 R C -1.450 175.009 176.300 0.264 0.000 1.052 120 R CA -0.335 55.912 56.100 0.245 0.000 0.988 120 R CB 1.221 31.656 30.300 0.225 0.000 1.025 120 R HN 0.462 nan 8.270 nan 0.000 0.469 121 V N 6.973 127.069 119.914 0.304 0.000 2.444 121 V HA 0.360 4.475 4.120 -0.009 0.000 0.294 121 V C -2.299 173.948 176.094 0.254 0.000 1.022 121 V CA -2.168 60.313 62.300 0.303 0.000 0.850 121 V CB 1.790 33.855 31.823 0.403 0.000 0.992 121 V HN 0.843 nan 8.190 nan 0.000 0.426 122 P HA 0.339 nan 4.420 nan 0.000 0.276 122 P C -0.423 176.936 177.300 0.098 0.000 1.230 122 P CA -0.261 62.931 63.100 0.154 0.000 0.776 122 P CB 0.485 32.112 31.700 -0.121 0.000 0.888 123 M N 3.223 122.805 119.600 -0.029 0.000 2.497 123 M HA 0.450 4.925 4.480 -0.009 0.000 0.336 123 M C 0.522 176.736 176.300 -0.144 0.000 1.378 123 M CA 0.286 55.507 55.300 -0.132 0.000 1.375 123 M CB -0.694 31.588 32.600 -0.530 0.000 1.337 123 M HN 0.619 nan 8.290 nan 0.000 0.461 124 A N 1.469 124.134 122.820 -0.258 0.000 6.197 124 A HA -0.138 4.177 4.320 -0.009 0.000 0.231 124 A C 0.220 177.464 177.584 -0.567 0.000 2.326 124 A CA 0.067 51.723 52.037 -0.635 0.000 0.698 124 A CB -1.621 16.827 19.000 -0.921 0.000 0.901 124 A HN 0.870 nan 8.150 nan 0.000 0.349 125 S N -0.181 114.884 115.700 -1.058 0.000 2.580 125 S HA 0.567 5.032 4.470 -0.009 0.000 0.274 125 S C 0.706 174.963 174.600 -0.572 0.000 1.329 125 S CA 0.170 57.804 58.200 -0.943 0.000 1.036 125 S CB 0.409 62.832 63.200 -1.296 0.000 0.919 125 S HN 2.461 nan 8.310 nan 0.000 0.515 126 C N 1.008 119.972 119.300 -0.561 0.000 3.363 126 C HA 0.646 5.101 4.460 -0.009 0.000 0.364 126 C C 1.432 176.266 174.990 -0.259 0.000 2.827 126 C CA 0.044 58.616 59.018 -0.744 0.000 1.656 126 C CB 0.205 26.940 27.740 -1.675 0.000 3.126 126 C HN 0.870 nan 8.230 nan 0.000 0.506 127 D N 0.328 120.592 120.400 -0.225 0.000 2.317 127 D HA -0.045 4.590 4.640 -0.009 0.000 0.211 127 D C 0.660 176.661 176.300 -0.499 0.000 0.966 127 D CA 0.821 54.657 54.000 -0.273 0.000 0.876 127 D CB -0.440 39.792 40.800 -0.948 0.000 0.927 127 D HN 0.567 nan 8.370 nan 0.000 0.519 128 F N 1.382 121.178 119.950 -0.255 0.000 2.949 128 F HA 0.283 4.804 4.527 -0.009 0.000 0.291 128 F C 0.564 176.282 175.800 -0.137 0.000 1.214 128 F CA -0.198 57.653 58.000 -0.249 0.000 1.381 128 F CB 0.196 38.918 39.000 -0.464 0.000 1.066 128 F HN -0.266 nan 8.300 nan 0.000 0.520 129 S N 0.457 116.172 115.700 0.024 0.000 2.648 129 S HA 0.539 5.004 4.470 -0.009 0.000 0.305 129 S C 0.740 175.410 174.600 0.117 0.000 1.094 129 S CA -0.665 57.566 58.200 0.052 0.000 0.983 129 S CB 1.618 64.783 63.200 -0.059 0.000 1.101 129 S HN 0.370 nan 8.310 nan 0.000 0.514 130 I N -0.430 120.202 120.570 0.103 0.000 3.914 130 I HA 0.509 4.673 4.170 -0.009 0.000 0.333 130 I C -0.135 176.018 176.117 0.060 0.000 1.449 130 I CA -0.546 60.822 61.300 0.113 0.000 1.135 130 I CB -0.285 37.764 38.000 0.083 0.000 1.073 130 I HN 0.536 nan 8.210 nan 0.000 0.401 131 R N -0.345 120.133 120.500 -0.037 0.000 2.833 131 R HA 0.369 4.704 4.340 -0.009 0.000 0.259 131 R C -0.931 175.212 176.300 -0.262 0.000 1.047 131 R CA -0.478 55.536 56.100 -0.142 0.000 0.916 131 R CB -0.053 30.242 30.300 -0.008 0.000 1.259 131 R HN 0.125 nan 8.270 nan 0.000 0.482 132 T N -0.157 114.095 114.554 -0.503 0.000 2.882 132 T HA 0.720 5.064 4.350 -0.009 0.000 0.287 132 T C -0.563 173.995 174.700 -0.236 0.000 0.992 132 T CA -0.574 61.171 62.100 -0.591 0.000 1.076 132 T CB 0.803 69.212 68.868 -0.764 0.000 0.961 132 T HN 0.873 nan 8.240 nan 0.000 0.490 133 Y N -1.239 118.904 120.300 -0.262 0.000 2.452 133 Y HA 0.552 5.097 4.550 -0.009 0.000 0.323 133 Y C -0.566 175.219 175.900 -0.192 0.000 1.244 133 Y CA -1.129 56.861 58.100 -0.185 0.000 1.158 133 Y CB 0.258 38.625 38.460 -0.156 0.000 1.332 133 Y HN 1.003 nan 8.280 nan 0.000 0.456 134 T N -1.141 113.411 114.554 -0.003 0.000 2.922 134 T HA 0.427 4.772 4.350 -0.009 0.000 0.281 134 T C -0.030 174.725 174.700 0.091 0.000 1.005 134 T CA -0.528 61.540 62.100 -0.053 0.000 0.982 134 T CB 0.929 69.795 68.868 -0.004 0.000 1.158 134 T HN 0.744 nan 8.240 nan 0.000 0.566 135 Y N -0.119 120.283 120.300 0.170 0.000 2.529 135 Y HA 0.439 4.984 4.550 -0.009 0.000 0.290 135 Y C 1.524 177.262 175.900 -0.270 0.000 1.177 135 Y CA -0.213 57.721 58.100 -0.278 0.000 1.305 135 Y CB 0.276 38.128 38.460 -1.014 0.000 1.047 135 Y HN 0.771 nan 8.280 nan 0.000 0.522 136 A N -0.190 122.794 122.820 0.272 0.000 3.300 136 A HA 0.263 4.578 4.320 -0.009 0.000 0.300 136 A C -0.312 177.532 177.584 0.434 0.000 1.099 136 A CA -0.529 51.738 52.037 0.384 0.000 0.846 136 A CB -0.106 19.290 19.000 0.660 0.000 1.255 136 A HN 0.150 nan 8.150 nan 0.000 0.519 137 D N 0.414 120.987 120.400 0.288 0.000 2.348 137 D HA 0.003 4.638 4.640 -0.009 0.000 0.211 137 D C 0.329 176.781 176.300 0.253 0.000 0.998 137 D CA 0.824 54.996 54.000 0.286 0.000 0.873 137 D CB 0.262 41.154 40.800 0.153 0.000 0.925 137 D HN 0.421 nan 8.370 nan 0.000 0.524 138 T N 4.190 118.838 114.554 0.157 0.000 2.736 138 T HA 0.067 4.412 4.350 -0.009 0.000 0.275 138 T C -2.351 172.184 174.700 -0.275 0.000 0.962 138 T CA -0.865 61.228 62.100 -0.012 0.000 1.214 138 T CB 0.568 69.427 68.868 -0.016 0.000 0.904 138 T HN -0.011 nan 8.240 nan 0.000 0.529 139 P HA 0.033 nan 4.420 nan 0.000 0.266 139 P C 0.337 177.010 177.300 -1.044 0.000 1.193 139 P CA 0.189 62.838 63.100 -0.753 0.000 0.770 139 P CB 0.273 31.812 31.700 -0.269 0.000 0.836 140 D N -0.211 119.195 120.400 -1.658 0.000 2.811 140 D HA -0.202 4.433 4.640 -0.009 0.000 0.231 140 D C -0.009 175.523 176.300 -1.280 0.000 1.157 140 D CA 1.071 54.239 54.000 -1.387 0.000 0.716 140 D CB -1.607 38.968 40.800 -0.375 0.000 1.077 140 D HN 0.453 nan 8.370 nan 0.000 0.428 141 D N -0.793 118.678 120.400 -1.547 0.000 2.934 141 D HA 0.089 4.724 4.640 -0.009 0.000 0.237 141 D C 1.161 177.361 176.300 -0.166 0.000 1.158 141 D CA -0.267 53.418 54.000 -0.524 0.000 0.971 141 D CB -0.784 39.934 40.800 -0.137 0.000 1.123 141 D HN 0.180 nan 8.370 nan 0.000 0.467 142 F N 0.160 120.133 119.950 0.038 0.000 2.154 142 F HA -0.199 4.323 4.527 -0.008 0.000 0.301 142 F C 2.441 178.375 175.800 0.224 0.000 1.087 142 F CA 0.844 58.986 58.000 0.236 0.000 1.274 142 F CB -0.115 38.954 39.000 0.116 0.000 1.009 142 F HN 0.224 nan 8.300 nan 0.000 0.485 143 Q N 0.089 120.070 119.800 0.302 0.000 2.436 143 Q HA -0.013 4.322 4.340 -0.009 0.000 0.209 143 Q C 1.265 177.417 176.000 0.253 0.000 0.965 143 Q CA 0.553 56.499 55.803 0.239 0.000 0.910 143 Q CB -0.173 28.666 28.738 0.168 0.000 0.980 143 Q HN 0.558 nan 8.270 nan 0.000 0.491 144 L N 0.168 121.572 121.223 0.303 0.000 3.865 144 L HA -0.305 4.030 4.340 -0.009 0.000 0.408 144 L C 1.147 178.200 176.870 0.305 0.000 1.209 144 L CA 0.337 55.381 54.840 0.340 0.000 0.940 144 L CB -1.777 40.471 42.059 0.315 0.000 1.971 144 L HN 0.288 nan 8.230 nan 0.000 0.899 145 H N 0.883 120.050 119.070 0.163 0.000 2.387 145 H HA -0.076 4.475 4.556 -0.009 0.000 0.299 145 H C 1.559 176.977 175.328 0.149 0.000 1.090 145 H CA 2.551 58.675 56.048 0.128 0.000 1.332 145 H CB 0.106 29.919 29.762 0.085 0.000 1.386 145 H HN 0.541 nan 8.280 nan 0.000 0.516 146 N N -0.476 118.265 118.700 0.068 0.000 2.313 146 N HA 0.041 4.776 4.740 -0.009 0.000 0.207 146 N C -0.769 174.816 175.510 0.125 0.000 1.141 146 N CA -0.267 52.790 53.050 0.013 0.000 0.830 146 N CB -0.042 38.464 38.487 0.032 0.000 1.008 146 N HN 0.201 nan 8.380 nan 0.000 0.481 147 F N 2.136 122.116 119.950 0.051 0.000 2.543 147 F HA 0.191 4.713 4.527 -0.009 0.000 0.375 147 F C 0.417 176.223 175.800 0.011 0.000 1.075 147 F CA -0.243 57.799 58.000 0.071 0.000 1.225 147 F CB 0.315 39.341 39.000 0.043 0.000 1.099 147 F HN -0.051 nan 8.300 nan 0.000 0.561 148 S N 5.817 121.356 115.700 -0.268 0.000 2.547 148 S HA 0.546 5.011 4.470 -0.009 0.000 0.270 148 S C -1.228 173.209 174.600 -0.271 0.000 1.150 148 S CA -1.256 56.839 58.200 -0.174 0.000 0.850 148 S CB 1.027 64.199 63.200 -0.046 0.000 1.118 148 S HN 0.675 nan 8.310 nan 0.000 0.461 149 L N 2.507 123.597 121.223 -0.221 0.000 2.410 149 L HA 0.420 4.755 4.340 -0.009 0.000 0.273 149 L C -1.732 175.102 176.870 -0.059 0.000 1.152 149 L CA -1.403 53.347 54.840 -0.149 0.000 0.855 149 L CB -0.061 41.861 42.059 -0.229 0.000 1.129 149 L HN 0.576 nan 8.230 nan 0.000 0.463 150 P HA 0.166 nan 4.420 nan 0.000 0.293 150 P C 0.212 177.448 177.300 -0.108 0.000 1.304 150 P CA -0.539 62.487 63.100 -0.124 0.000 0.767 150 P CB 0.925 32.430 31.700 -0.325 0.000 1.247 151 E N -0.284 119.840 120.200 -0.127 0.000 2.110 151 E HA -0.207 4.138 4.350 -0.009 0.000 0.193 151 E C 1.615 178.180 176.600 -0.060 0.000 0.988 151 E CA 1.308 57.659 56.400 -0.082 0.000 0.804 151 E CB -0.133 29.522 29.700 -0.076 0.000 0.745 151 E HN 0.472 nan 8.360 nan 0.000 0.458 152 E N 0.883 121.034 120.200 -0.081 0.000 2.147 152 E HA -0.222 4.123 4.350 -0.009 0.000 0.199 152 E C 1.373 178.010 176.600 0.060 0.000 1.005 152 E CA 1.808 58.207 56.400 -0.001 0.000 0.810 152 E CB -0.092 29.626 29.700 0.030 0.000 0.736 152 E HN 0.325 nan 8.360 nan 0.000 0.460 153 D N -1.230 119.206 120.400 0.061 0.000 2.154 153 D HA -0.072 4.562 4.640 -0.009 0.000 0.211 153 D C 2.019 178.261 176.300 -0.098 0.000 0.977 153 D CA 1.977 56.001 54.000 0.040 0.000 0.869 153 D CB -0.296 40.539 40.800 0.059 0.000 1.022 153 D HN 0.222 nan 8.370 nan 0.000 0.461 154 T N -0.644 113.836 114.554 -0.123 0.000 2.720 154 T HA -0.134 4.210 4.350 -0.009 0.000 0.268 154 T C 1.723 176.409 174.700 -0.023 0.000 1.037 154 T CA 1.193 63.235 62.100 -0.096 0.000 1.144 154 T CB -0.158 68.692 68.868 -0.030 0.000 0.864 154 T HN -0.071 nan 8.240 nan 0.000 0.444 155 K N -0.285 120.105 120.400 -0.016 0.000 2.354 155 K HA 0.480 4.795 4.320 -0.009 0.000 0.194 155 K C 1.598 178.202 176.600 0.007 0.000 1.038 155 K CA 0.015 56.303 56.287 0.001 0.000 1.052 155 K CB 0.322 32.819 32.500 -0.004 0.000 0.861 155 K HN 0.321 nan 8.250 nan 0.000 0.535 156 L N -0.735 120.494 121.223 0.009 0.000 3.087 156 L HA 0.177 4.512 4.340 -0.009 0.000 0.169 156 L C 1.613 178.500 176.870 0.029 0.000 1.276 156 L CA -0.078 54.775 54.840 0.022 0.000 0.865 156 L CB -0.345 41.732 42.059 0.029 0.000 1.368 156 L HN -0.192 nan 8.230 nan 0.000 0.548 157 K N 0.845 121.278 120.400 0.055 0.000 2.015 157 K HA -0.226 4.089 4.320 -0.009 0.000 0.220 157 K C 1.935 178.550 176.600 0.024 0.000 1.055 157 K CA 2.101 58.436 56.287 0.080 0.000 0.951 157 K CB -0.421 32.185 32.500 0.176 0.000 0.725 157 K HN 0.169 nan 8.250 nan 0.000 0.449 158 I N 0.433 120.979 120.570 -0.040 0.000 2.142 158 I HA -0.211 3.954 4.170 -0.009 0.000 0.240 158 I C -1.007 175.040 176.117 -0.117 0.000 1.078 158 I CA 1.082 62.288 61.300 -0.156 0.000 1.343 158 I CB -1.103 36.714 38.000 -0.305 0.000 1.046 158 I HN 0.134 nan 8.210 nan 0.000 0.405 159 P HA -0.199 nan 4.420 nan 0.000 0.216 159 P C 1.963 179.292 177.300 0.049 0.000 1.154 159 P CA 1.656 64.819 63.100 0.104 0.000 0.865 159 P CB -0.040 31.701 31.700 0.068 0.000 0.789 160 L N -1.636 119.585 121.223 -0.003 0.000 2.056 160 L HA -0.145 4.190 4.340 -0.009 0.000 0.207 160 L C 2.503 179.316 176.870 -0.095 0.000 1.078 160 L CA 1.217 56.039 54.840 -0.030 0.000 0.749 160 L CB -0.710 41.340 42.059 -0.015 0.000 0.901 160 L HN -0.086 nan 8.230 nan 0.000 0.433 161 I N -1.090 119.404 120.570 -0.126 0.000 2.163 161 I HA -0.344 3.821 4.170 -0.009 0.000 0.243 161 I C 2.662 178.659 176.117 -0.199 0.000 1.085 161 I CA 1.102 62.283 61.300 -0.197 0.000 1.347 161 I CB -0.525 37.368 38.000 -0.179 0.000 1.044 161 I HN 0.336 nan 8.210 nan 0.000 0.408 162 H N 1.022 120.053 119.070 -0.064 0.000 2.290 162 H HA -0.134 4.417 4.556 -0.009 0.000 0.298 162 H C 2.488 177.770 175.328 -0.077 0.000 1.087 162 H CA 1.565 57.579 56.048 -0.057 0.000 1.291 162 H CB -0.418 29.326 29.762 -0.030 0.000 1.369 162 H HN 0.293 nan 8.280 nan 0.000 0.492 163 R N 0.330 120.865 120.500 0.057 0.000 2.103 163 R HA -0.107 4.227 4.340 -0.009 0.000 0.242 163 R C 2.551 178.801 176.300 -0.084 0.000 1.142 163 R CA 1.237 57.336 56.100 -0.003 0.000 0.960 163 R CB -0.247 30.053 30.300 0.000 0.000 0.858 163 R HN 0.265 nan 8.270 nan 0.000 0.439 164 A N 1.201 123.880 122.820 -0.235 0.000 1.873 164 A HA -0.080 4.235 4.320 -0.009 0.000 0.215 164 A C 2.177 179.572 177.584 -0.314 0.000 1.186 164 A CA 0.961 52.688 52.037 -0.518 0.000 0.616 164 A CB -0.488 17.665 19.000 -1.412 0.000 0.823 164 A HN 0.141 nan 8.150 nan 0.000 0.442 165 L N -0.761 120.336 121.223 -0.210 0.000 2.042 165 L HA -0.272 4.063 4.340 -0.009 0.000 0.210 165 L C 2.868 179.735 176.870 -0.006 0.000 1.076 165 L CA 2.123 56.923 54.840 -0.066 0.000 0.749 165 L CB -0.921 41.119 42.059 -0.031 0.000 0.893 165 L HN 0.569 nan 8.230 nan 0.000 0.432 166 Q N 0.838 120.638 119.800 0.001 0.000 2.096 166 Q HA -0.185 4.150 4.340 -0.009 0.000 0.204 166 Q C 2.177 178.196 176.000 0.032 0.000 0.982 166 Q CA 1.605 57.420 55.803 0.019 0.000 0.850 166 Q CB -0.262 28.487 28.738 0.019 0.000 0.901 166 Q HN 0.482 nan 8.270 nan 0.000 0.422 167 L N 0.067 121.313 121.223 0.038 0.000 2.376 167 L HA 0.102 4.437 4.340 -0.009 0.000 0.219 167 L C 0.599 177.533 176.870 0.107 0.000 1.133 167 L CA 0.152 55.037 54.840 0.076 0.000 0.816 167 L CB -0.297 41.826 42.059 0.106 0.000 0.933 167 L HN 0.167 nan 8.230 nan 0.000 0.449 168 A N -0.782 122.105 122.820 0.112 0.000 2.309 168 A HA 0.311 4.626 4.320 -0.009 0.000 0.298 168 A C 0.672 178.306 177.584 0.083 0.000 1.165 168 A CA -0.632 51.484 52.037 0.132 0.000 0.821 168 A CB 0.820 19.932 19.000 0.187 0.000 1.102 168 A HN 0.087 nan 8.150 nan 0.000 0.500 169 Q N 1.641 121.484 119.800 0.072 0.000 1.969 169 Q HA -0.060 4.275 4.340 -0.009 0.000 0.198 169 Q C 0.254 176.284 176.000 0.050 0.000 0.978 169 Q CA 1.119 56.954 55.803 0.053 0.000 0.830 169 Q CB -0.420 28.344 28.738 0.043 0.000 0.896 169 Q HN 0.806 nan 8.270 nan 0.000 0.431 170 R N 2.301 122.831 120.500 0.051 0.000 2.583 170 R HA 0.042 4.377 4.340 -0.009 0.000 0.274 170 R C -2.141 174.185 176.300 0.044 0.000 0.998 170 R CA -0.951 55.175 56.100 0.042 0.000 1.081 170 R CB -0.791 29.534 30.300 0.042 0.000 0.940 170 R HN 0.091 nan 8.270 nan 0.000 0.413 171 P HA -0.037 nan 4.420 nan 0.000 0.264 171 P C -0.640 176.669 177.300 0.015 0.000 1.193 171 P CA 0.081 63.192 63.100 0.019 0.000 0.763 171 P CB 0.535 32.239 31.700 0.005 0.000 0.810 172 V N 3.618 123.546 119.914 0.024 0.000 2.481 172 V HA 0.223 4.338 4.120 -0.009 0.000 0.286 172 V C 0.418 176.505 176.094 -0.013 0.000 1.042 172 V CA -0.077 62.240 62.300 0.028 0.000 0.928 172 V CB 1.472 33.334 31.823 0.065 0.000 0.986 172 V HN 0.472 nan 8.190 nan 0.000 0.462 173 S N 5.907 121.581 115.700 -0.044 0.000 2.422 173 S HA 0.585 5.050 4.470 -0.009 0.000 0.308 173 S C -0.325 174.326 174.600 0.085 0.000 1.097 173 S CA -0.507 57.673 58.200 -0.033 0.000 1.099 173 S CB 0.621 63.619 63.200 -0.336 0.000 0.976 173 S HN 0.484 nan 8.310 nan 0.000 0.471 174 L N 3.559 124.820 121.223 0.063 0.000 2.349 174 L HA 0.500 4.835 4.340 -0.009 0.000 0.275 174 L C -0.459 176.620 176.870 0.349 0.000 1.115 174 L CA -0.697 54.138 54.840 -0.009 0.000 0.820 174 L CB 0.481 42.139 42.059 -0.669 0.000 1.135 174 L HN 0.433 nan 8.230 nan 0.000 0.445 175 L N 3.506 124.980 121.223 0.418 0.000 2.372 175 L HA 0.680 5.015 4.340 -0.009 0.000 0.273 175 L C -0.158 176.950 176.870 0.396 0.000 0.989 175 L CA -0.133 54.952 54.840 0.409 0.000 0.841 175 L CB 1.366 43.606 42.059 0.301 0.000 1.225 175 L HN 0.650 nan 8.230 nan 0.000 0.414 176 A N 3.335 126.317 122.820 0.270 0.000 2.327 176 A HA 0.844 5.158 4.320 -0.009 0.000 0.283 176 A C -0.309 177.215 177.584 -0.099 0.000 1.127 176 A CA -0.302 51.705 52.037 -0.050 0.000 0.810 176 A CB 0.591 19.226 19.000 -0.609 0.000 1.066 176 A HN 0.716 nan 8.150 nan 0.000 0.492 177 S N 3.172 118.841 115.700 -0.052 0.000 2.619 177 S HA 0.624 5.088 4.470 -0.009 0.000 0.280 177 S C -2.972 171.683 174.600 0.092 0.000 1.150 177 S CA -0.788 57.414 58.200 0.003 0.000 0.978 177 S CB 2.188 65.431 63.200 0.071 0.000 1.041 177 S HN 0.681 nan 8.310 nan 0.000 0.485 178 P HA 0.251 nan 4.420 nan 0.000 0.281 178 P C 0.023 177.496 177.300 0.289 0.000 1.249 178 P CA -0.604 62.581 63.100 0.142 0.000 0.810 178 P CB 1.165 32.898 31.700 0.054 0.000 1.008 179 W N 0.395 121.695 121.300 0.000 0.000 2.699 179 W HA 0.067 4.722 4.660 -0.008 0.000 0.265 179 W C 0.657 177.167 176.519 -0.015 0.000 1.210 179 W CA 0.440 57.805 57.345 0.034 0.000 1.414 179 W CB 0.777 30.278 29.460 0.069 0.000 1.043 179 W HN 0.266 nan 8.180 nan 0.000 0.599 180 T N 0.001 114.642 114.554 0.144 0.000 2.900 180 T HA 0.309 4.654 4.350 -0.009 0.000 0.303 180 T C -0.289 174.175 174.700 -0.392 0.000 1.142 180 T CA -0.386 61.644 62.100 -0.118 0.000 1.007 180 T CB 1.510 70.321 68.868 -0.096 0.000 1.156 180 T HN -0.093 nan 8.240 nan 0.000 0.490 181 S N 3.601 118.801 115.700 -0.833 0.000 2.669 181 S HA 0.695 5.159 4.470 -0.009 0.000 0.270 181 S C -2.695 171.446 174.600 -0.765 0.000 1.225 181 S CA -1.206 56.190 58.200 -1.341 0.000 0.991 181 S CB 0.408 62.480 63.200 -1.881 0.000 0.987 181 S HN 0.548 nan 8.310 nan 0.000 0.552 182 P HA -0.032 nan 4.420 nan 0.000 0.267 182 P C 1.134 178.026 177.300 -0.681 0.000 1.175 182 P CA 0.526 63.239 63.100 -0.645 0.000 0.763 182 P CB 0.206 31.283 31.700 -1.039 0.000 0.795 183 T N -1.393 112.937 114.554 -0.373 0.000 3.023 183 T HA -0.091 4.254 4.350 -0.009 0.000 0.266 183 T C 1.286 175.896 174.700 -0.150 0.000 1.093 183 T CA 0.364 62.325 62.100 -0.231 0.000 1.129 183 T CB -0.619 68.201 68.868 -0.080 0.000 0.899 183 T HN 0.579 nan 8.240 nan 0.000 0.491 184 W N 1.309 122.555 121.300 -0.089 0.000 2.961 184 W HA 0.315 4.970 4.660 -0.009 0.000 0.240 184 W C 0.546 177.065 176.519 0.001 0.000 1.305 184 W CA -0.409 56.910 57.345 -0.044 0.000 1.465 184 W CB -0.837 28.592 29.460 -0.052 0.000 1.135 184 W HN 0.257 nan 8.180 nan 0.000 0.688 185 L N 0.950 121.923 121.223 -0.417 0.000 2.607 185 L HA 0.208 4.543 4.340 -0.009 0.000 0.228 185 L C 0.421 177.079 176.870 -0.352 0.000 1.123 185 L CA 0.522 55.196 54.840 -0.278 0.000 0.890 185 L CB -0.239 41.498 42.059 -0.538 0.000 1.103 185 L HN -0.263 nan 8.230 nan 0.000 0.468 186 K N -0.405 119.806 120.400 -0.316 0.000 2.244 186 K HA 0.249 4.564 4.320 -0.009 0.000 0.260 186 K C 1.195 177.659 176.600 -0.227 0.000 0.951 186 K CA -0.078 56.018 56.287 -0.319 0.000 0.826 186 K CB 1.852 34.163 32.500 -0.315 0.000 1.108 186 K HN -0.049 nan 8.250 nan 0.000 0.433 187 T N -0.744 113.670 114.554 -0.233 0.000 2.680 187 T HA -0.270 4.075 4.350 -0.009 0.000 0.268 187 T C 1.330 175.960 174.700 -0.116 0.000 1.033 187 T CA 2.025 64.022 62.100 -0.172 0.000 1.152 187 T CB -0.368 68.403 68.868 -0.162 0.000 0.859 187 T HN 0.711 nan 8.240 nan 0.000 0.452 188 N N 1.809 120.442 118.700 -0.112 0.000 2.412 188 N HA 0.135 4.870 4.740 -0.009 0.000 0.184 188 N C 1.571 177.046 175.510 -0.058 0.000 1.101 188 N CA 0.763 53.769 53.050 -0.075 0.000 0.881 188 N CB -0.751 37.694 38.487 -0.070 0.000 0.969 188 N HN 0.768 nan 8.380 nan 0.000 0.459 189 G N -0.080 108.678 108.800 -0.071 0.000 2.305 189 G HA2 -0.050 3.905 3.960 -0.009 0.000 0.287 189 G HA3 -0.050 3.905 3.960 -0.009 0.000 0.287 189 G C 0.011 174.888 174.900 -0.039 0.000 1.036 189 G CA 0.545 45.621 45.100 -0.041 0.000 0.887 189 G HN 0.896 nan 8.290 nan 0.000 0.505 190 A N -1.713 121.070 122.820 -0.062 0.000 2.556 190 A HA 0.871 5.186 4.320 -0.009 0.000 0.294 190 A C 1.165 178.711 177.584 -0.064 0.000 1.091 190 A CA 0.254 52.264 52.037 -0.045 0.000 0.704 190 A CB 1.019 20.010 19.000 -0.016 0.000 1.300 190 A HN 1.452 nan 8.150 nan 0.000 0.406 191 V N -0.942 118.943 119.914 -0.050 0.000 2.809 191 V HA 0.050 4.165 4.120 -0.009 0.000 0.256 191 V C 0.675 176.786 176.094 0.029 0.000 1.080 191 V CA 1.719 63.986 62.300 -0.055 0.000 1.102 191 V CB -1.771 29.996 31.823 -0.093 0.000 0.705 191 V HN 0.914 nan 8.190 nan 0.000 0.475 192 N N 0.104 118.844 118.700 0.067 0.000 3.294 192 N HA 0.674 5.408 4.740 -0.009 0.000 0.355 192 N C 0.394 175.945 175.510 0.069 0.000 1.497 192 N CA 0.133 53.258 53.050 0.125 0.000 0.707 192 N CB 0.601 39.196 38.487 0.179 0.000 1.732 192 N HN 0.834 nan 8.380 nan 0.000 0.640 193 G N -0.624 108.229 108.800 0.088 0.000 2.782 193 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.228 193 G HA3 -0.173 3.782 3.960 -0.009 0.000 0.228 193 G C -0.861 174.052 174.900 0.022 0.000 1.372 193 G CA -0.277 44.851 45.100 0.046 0.000 0.862 193 G HN 0.769 nan 8.290 nan 0.000 0.547 194 K N 0.559 120.954 120.400 -0.008 0.000 2.326 194 K HA 0.545 4.860 4.320 -0.009 0.000 0.275 194 K C 0.528 177.085 176.600 -0.072 0.000 1.018 194 K CA 0.842 57.103 56.287 -0.044 0.000 0.962 194 K CB 0.423 32.899 32.500 -0.040 0.000 0.953 194 K HN 2.130 nan 8.250 nan 0.000 0.475 195 G N 1.177 109.913 108.800 -0.107 0.000 2.322 195 G HA2 0.120 4.074 3.960 -0.009 0.000 0.289 195 G HA3 0.120 4.074 3.960 -0.009 0.000 0.289 195 G C -1.092 173.681 174.900 -0.212 0.000 1.687 195 G CA -0.235 44.779 45.100 -0.144 0.000 0.944 195 G HN 0.687 nan 8.290 nan 0.000 0.718 196 S N 0.680 116.231 115.700 -0.248 0.000 2.874 196 S HA 0.828 5.293 4.470 -0.009 0.000 0.318 196 S C 0.011 174.362 174.600 -0.415 0.000 1.109 196 S CA -1.013 56.963 58.200 -0.373 0.000 0.878 196 S CB 1.080 64.097 63.200 -0.306 0.000 1.307 196 S HN 0.954 nan 8.310 nan 0.000 0.592 197 L N 1.892 122.796 121.223 -0.532 0.000 2.462 197 L HA 0.239 4.574 4.340 -0.009 0.000 0.272 197 L C 0.600 177.303 176.870 -0.277 0.000 1.166 197 L CA -0.206 54.323 54.840 -0.518 0.000 0.880 197 L CB 0.309 41.881 42.059 -0.812 0.000 1.142 197 L HN 0.691 nan 8.230 nan 0.000 0.473 198 K N 2.600 122.768 120.400 -0.385 0.000 2.494 198 K HA 0.182 4.497 4.320 -0.009 0.000 0.273 198 K C 0.897 177.388 176.600 -0.182 0.000 0.970 198 K CA 0.757 56.755 56.287 -0.481 0.000 0.963 198 K CB 0.257 32.053 32.500 -1.173 0.000 0.913 198 K HN 0.858 nan 8.250 nan 0.000 0.502 199 G N 0.999 109.724 108.800 -0.126 0.000 2.527 199 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.268 199 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.268 199 G C -0.786 174.139 174.900 0.041 0.000 1.175 199 G CA 0.123 45.258 45.100 0.058 0.000 0.962 199 G HN 0.548 nan 8.290 nan 0.000 0.560 200 Q N 0.493 120.286 119.800 -0.012 0.000 2.345 200 Q HA 0.635 4.970 4.340 -0.009 0.000 0.275 200 Q C -2.702 173.000 176.000 -0.496 0.000 1.063 200 Q CA -1.514 54.149 55.803 -0.233 0.000 0.819 200 Q CB 2.416 31.084 28.738 -0.118 0.000 1.356 200 Q HN 0.456 nan 8.270 nan 0.000 0.418 201 P HA 0.169 nan 4.420 nan 0.000 0.265 201 P C 0.291 177.513 177.300 -0.130 0.000 1.193 201 P CA 1.385 64.194 63.100 -0.485 0.000 0.765 201 P CB 0.732 32.371 31.700 -0.102 0.000 0.823 202 G N 2.065 110.881 108.800 0.027 0.000 2.313 202 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.215 202 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.215 202 G C 0.209 175.171 174.900 0.104 0.000 1.023 202 G CA 0.255 45.393 45.100 0.064 0.000 0.626 202 G HN 0.689 nan 8.290 nan 0.000 0.503 203 D N 0.530 121.004 120.400 0.124 0.000 2.356 203 D HA 0.404 5.038 4.640 -0.009 0.000 0.258 203 D C 1.875 178.294 176.300 0.199 0.000 1.279 203 D CA -0.058 54.035 54.000 0.155 0.000 1.016 203 D CB 0.124 41.039 40.800 0.191 0.000 1.107 203 D HN 0.340 nan 8.370 nan 0.000 0.544 204 I N -1.005 119.615 120.570 0.084 0.000 2.252 204 I HA -0.243 3.922 4.170 -0.009 0.000 0.245 204 I C 1.695 177.913 176.117 0.169 0.000 1.102 204 I CA 0.862 62.163 61.300 0.002 0.000 1.385 204 I CB -0.095 37.711 38.000 -0.323 0.000 1.064 204 I HN 0.328 nan 8.210 nan 0.000 0.414 205 Y N 0.765 121.261 120.300 0.327 0.000 2.006 205 Y HA -0.389 4.156 4.550 -0.009 0.000 0.266 205 Y C 2.674 178.759 175.900 0.308 0.000 1.133 205 Y CA 2.341 60.661 58.100 0.367 0.000 1.098 205 Y CB -1.206 37.408 38.460 0.257 0.000 0.969 205 Y HN 0.219 nan 8.280 nan 0.000 0.482 206 H N -0.474 118.866 119.070 0.450 0.000 2.330 206 H HA -0.237 4.314 4.556 -0.009 0.000 0.290 206 H C 2.165 177.791 175.328 0.497 0.000 1.111 206 H CA 2.086 58.413 56.048 0.465 0.000 1.226 206 H CB -0.315 29.711 29.762 0.439 0.000 1.355 206 H HN 0.319 nan 8.280 nan 0.000 0.485 207 Q N -0.323 119.760 119.800 0.472 0.000 2.167 207 Q HA -0.085 4.249 4.340 -0.009 0.000 0.202 207 Q C 2.300 178.511 176.000 0.351 0.000 0.970 207 Q CA 1.580 57.589 55.803 0.342 0.000 0.855 207 Q CB -0.221 28.655 28.738 0.230 0.000 0.911 207 Q HN 0.545 nan 8.270 nan 0.000 0.438 208 T N 0.328 115.133 114.554 0.418 0.000 2.737 208 T HA -0.153 4.191 4.350 -0.009 0.000 0.265 208 T C 1.249 176.268 174.700 0.532 0.000 1.038 208 T CA 0.866 63.245 62.100 0.465 0.000 1.144 208 T CB -0.438 68.772 68.868 0.570 0.000 0.866 208 T HN 0.518 nan 8.240 nan 0.000 0.434 209 W N 1.711 123.179 121.300 0.279 0.000 2.338 209 W HA -0.178 4.477 4.660 -0.009 0.000 0.304 209 W C 2.487 179.307 176.519 0.503 0.000 1.212 209 W CA 0.904 58.402 57.345 0.255 0.000 1.264 209 W CB -0.156 29.346 29.460 0.070 0.000 1.142 209 W HN 0.295 nan 8.180 nan 0.000 0.512 210 A N 0.925 124.018 122.820 0.454 0.000 1.898 210 A HA -0.173 4.142 4.320 -0.009 0.000 0.216 210 A C 1.924 179.626 177.584 0.196 0.000 1.181 210 A CA 1.517 53.678 52.037 0.207 0.000 0.620 210 A CB -0.914 18.131 19.000 0.074 0.000 0.819 210 A HN 0.333 nan 8.150 nan 0.000 0.442 211 R N -2.052 118.584 120.500 0.227 0.000 2.127 211 R HA -0.194 4.141 4.340 -0.009 0.000 0.238 211 R C 2.037 178.432 176.300 0.158 0.000 1.134 211 R CA 1.658 57.857 56.100 0.165 0.000 0.975 211 R CB -0.554 29.846 30.300 0.166 0.000 0.865 211 R HN 0.738 nan 8.270 nan 0.000 0.447 212 Y N 0.445 120.817 120.300 0.120 0.000 2.207 212 Y HA -0.284 4.261 4.550 -0.009 0.000 0.287 212 Y C 1.688 177.568 175.900 -0.034 0.000 1.156 212 Y CA 1.497 59.647 58.100 0.084 0.000 1.182 212 Y CB -0.153 38.432 38.460 0.208 0.000 0.979 212 Y HN -0.095 nan 8.280 nan 0.000 0.521 213 F N -0.980 118.957 119.950 -0.023 0.000 2.075 213 F HA -0.253 4.269 4.527 -0.009 0.000 0.297 213 F C 2.409 178.159 175.800 -0.084 0.000 1.113 213 F CA 1.733 59.675 58.000 -0.097 0.000 1.218 213 F CB -1.169 37.700 39.000 -0.219 0.000 0.984 213 F HN -0.169 nan 8.300 nan 0.000 0.472 214 V N 0.039 120.009 119.914 0.094 0.000 2.392 214 V HA -0.293 3.822 4.120 -0.009 0.000 0.249 214 V C 2.490 178.518 176.094 -0.111 0.000 1.059 214 V CA 1.582 63.895 62.300 0.021 0.000 1.051 214 V CB -0.544 31.315 31.823 0.060 0.000 0.658 214 V HN 0.218 nan 8.190 nan 0.000 0.455 215 K N -0.523 119.703 120.400 -0.292 0.000 2.002 215 K HA -0.177 4.138 4.320 -0.009 0.000 0.209 215 K C 2.035 178.320 176.600 -0.525 0.000 1.048 215 K CA 1.765 57.633 56.287 -0.699 0.000 0.930 215 K CB -0.879 30.668 32.500 -1.589 0.000 0.714 215 K HN 0.462 nan 8.250 nan 0.000 0.438 216 F N 2.211 121.918 119.950 -0.405 0.000 2.032 216 F HA -0.281 4.240 4.527 -0.009 0.000 0.297 216 F C 2.121 177.827 175.800 -0.157 0.000 1.125 216 F CA 1.698 59.622 58.000 -0.126 0.000 1.202 216 F CB -0.641 38.247 39.000 -0.188 0.000 0.958 216 F HN -0.068 nan 8.300 nan 0.000 0.491 217 L N -0.078 120.987 121.223 -0.264 0.000 2.079 217 L HA -0.255 4.080 4.340 -0.009 0.000 0.210 217 L C 2.230 178.845 176.870 -0.425 0.000 1.081 217 L CA 1.528 56.072 54.840 -0.493 0.000 0.752 217 L CB -0.923 40.735 42.059 -0.667 0.000 0.896 217 L HN 0.209 nan 8.230 nan 0.000 0.433 218 D N 0.191 120.465 120.400 -0.209 0.000 2.084 218 D HA -0.142 4.493 4.640 -0.009 0.000 0.196 218 D C 2.270 178.568 176.300 -0.003 0.000 0.985 218 D CA 1.526 55.541 54.000 0.025 0.000 0.826 218 D CB -0.169 40.656 40.800 0.042 0.000 0.978 218 D HN 0.299 nan 8.370 nan 0.000 0.456 219 A N 0.497 123.283 122.820 -0.056 0.000 1.873 219 A HA -0.249 4.065 4.320 -0.009 0.000 0.218 219 A C 2.196 179.742 177.584 -0.064 0.000 1.193 219 A CA 1.394 53.415 52.037 -0.028 0.000 0.629 219 A CB -1.303 17.692 19.000 -0.009 0.000 0.826 219 A HN 0.212 nan 8.150 nan 0.000 0.447 220 Y N -0.046 120.066 120.300 -0.313 0.000 2.151 220 Y HA -0.198 4.346 4.550 -0.009 0.000 0.284 220 Y C 2.955 178.855 175.900 -0.000 0.000 1.166 220 Y CA 1.156 59.126 58.100 -0.217 0.000 1.163 220 Y CB -0.645 37.656 38.460 -0.265 0.000 0.974 220 Y HN 0.350 nan 8.280 nan 0.000 0.511 221 A N 0.077 122.977 122.820 0.134 0.000 1.908 221 A HA -0.260 4.055 4.320 -0.009 0.000 0.218 221 A C 2.016 179.671 177.584 0.119 0.000 1.181 221 A CA 1.944 54.074 52.037 0.154 0.000 0.627 221 A CB -0.732 18.400 19.000 0.220 0.000 0.818 221 A HN 0.568 nan 8.150 nan 0.000 0.445 222 E N -0.910 119.351 120.200 0.101 0.000 2.267 222 E HA -0.178 4.166 4.350 -0.009 0.000 0.197 222 E C 0.774 177.363 176.600 -0.020 0.000 0.998 222 E CA 1.009 57.437 56.400 0.047 0.000 0.830 222 E CB -0.204 29.525 29.700 0.049 0.000 0.751 222 E HN 0.761 nan 8.360 nan 0.000 0.491 223 H N 0.273 119.322 119.070 -0.035 0.000 2.487 223 H HA 0.129 4.679 4.556 -0.009 0.000 0.290 223 H C -0.190 175.210 175.328 0.120 0.000 1.081 223 H CA -0.104 55.948 56.048 0.006 0.000 1.116 223 H CB 0.382 30.086 29.762 -0.096 0.000 1.560 223 H HN 0.011 nan 8.280 nan 0.000 0.548 224 K N 0.471 120.967 120.400 0.160 0.000 3.071 224 K HA -0.198 4.117 4.320 -0.009 0.000 0.262 224 K C -0.438 176.278 176.600 0.195 0.000 0.977 224 K CA 0.512 56.892 56.287 0.155 0.000 0.721 224 K CB -2.158 30.403 32.500 0.101 0.000 1.293 224 K HN 0.414 nan 8.250 nan 0.000 0.475 225 L N 1.498 122.815 121.223 0.158 0.000 2.333 225 L HA 0.271 4.605 4.340 -0.009 0.000 0.280 225 L C 0.397 177.323 176.870 0.092 0.000 1.004 225 L CA -0.816 54.069 54.840 0.075 0.000 0.820 225 L CB 1.656 43.750 42.059 0.059 0.000 1.247 225 L HN 0.021 nan 8.230 nan 0.000 0.416 226 Q N 2.525 122.331 119.800 0.009 0.000 2.297 226 Q HA 0.567 4.902 4.340 -0.009 0.000 0.268 226 Q C -1.155 174.824 176.000 -0.034 0.000 1.045 226 Q CA -0.568 55.290 55.803 0.092 0.000 0.861 226 Q CB 2.512 31.307 28.738 0.095 0.000 1.344 226 Q HN 0.295 nan 8.270 nan 0.000 0.452 227 F N 0.160 120.153 119.950 0.071 0.000 2.480 227 F HA 0.241 4.763 4.527 -0.009 0.000 0.329 227 F C 0.769 176.645 175.800 0.127 0.000 1.091 227 F CA -0.768 57.286 58.000 0.090 0.000 0.972 227 F CB 1.241 40.267 39.000 0.044 0.000 1.150 227 F HN 0.718 nan 8.300 nan 0.000 0.467 228 W N 3.560 124.939 121.300 0.132 0.000 2.488 228 W HA 0.496 5.151 4.660 -0.009 0.000 0.304 228 W C -0.298 176.263 176.519 0.071 0.000 1.175 228 W CA 1.087 58.471 57.345 0.065 0.000 1.365 228 W CB -0.135 29.334 29.460 0.016 0.000 1.131 228 W HN 0.440 nan 8.180 nan 0.000 0.520 229 A N 0.479 123.033 122.820 -0.443 0.000 2.594 229 A HA 0.620 4.934 4.320 -0.009 0.000 0.291 229 A C -1.406 176.013 177.584 -0.276 0.000 1.105 229 A CA -0.157 51.448 52.037 -0.719 0.000 0.694 229 A CB 1.213 19.230 19.000 -1.638 0.000 1.291 229 A HN 0.607 nan 8.150 nan 0.000 0.410 230 V N -0.163 119.590 119.914 -0.269 0.000 2.823 230 V HA 0.911 5.026 4.120 -0.009 0.000 0.312 230 V C -0.117 175.876 176.094 -0.169 0.000 1.072 230 V CA 0.281 62.487 62.300 -0.157 0.000 0.937 230 V CB 1.725 33.513 31.823 -0.059 0.000 1.013 230 V HN 1.734 nan 8.190 nan 0.000 0.430 231 T N 2.482 116.973 114.554 -0.106 0.000 2.907 231 T HA 0.667 5.012 4.350 -0.009 0.000 0.284 231 T C 1.281 175.955 174.700 -0.043 0.000 1.004 231 T CA 0.084 62.112 62.100 -0.120 0.000 1.063 231 T CB 1.508 70.296 68.868 -0.134 0.000 0.992 231 T HN 1.814 nan 8.240 nan 0.000 0.483 232 A N 1.517 124.264 122.820 -0.121 0.000 2.084 232 A HA 0.145 4.459 4.320 -0.009 0.000 0.221 232 A C 0.896 178.485 177.584 0.007 0.000 1.161 232 A CA 1.750 53.724 52.037 -0.105 0.000 0.653 232 A CB -0.894 17.992 19.000 -0.190 0.000 0.802 232 A HN 1.135 nan 8.150 nan 0.000 0.457 233 E N -2.371 117.790 120.200 -0.065 0.000 2.972 233 E HA 0.148 4.493 4.350 -0.009 0.000 0.311 233 E C -1.344 175.098 176.600 -0.263 0.000 1.132 233 E CA -0.306 56.045 56.400 -0.082 0.000 0.912 233 E CB -0.409 29.218 29.700 -0.123 0.000 1.174 233 E HN 0.195 nan 8.360 nan 0.000 0.462 234 N N 2.555 121.013 118.700 -0.403 0.000 2.497 234 N HA 0.266 5.001 4.740 -0.009 0.000 0.271 234 N C -0.744 174.424 175.510 -0.570 0.000 1.142 234 N CA 0.454 53.083 53.050 -0.701 0.000 0.965 234 N CB 0.557 38.105 38.487 -1.565 0.000 1.077 234 N HN 0.653 nan 8.380 nan 0.000 0.462 235 E N 1.293 121.138 120.200 -0.591 0.000 2.183 235 E HA -0.191 4.154 4.350 -0.009 0.000 0.196 235 E C -1.698 174.691 176.600 -0.351 0.000 1.364 235 E CA 0.039 56.150 56.400 -0.482 0.000 0.700 235 E CB -0.070 29.425 29.700 -0.343 0.000 1.106 235 E HN 0.618 nan 8.360 nan 0.000 0.347 236 P HA -0.208 nan 4.420 nan 0.000 0.225 236 P C 1.208 178.492 177.300 -0.027 0.000 1.148 236 P CA 1.606 64.671 63.100 -0.057 0.000 0.779 236 P CB 0.135 31.884 31.700 0.082 0.000 0.780 237 S N -0.169 115.448 115.700 -0.137 0.000 2.447 237 S HA -0.039 4.425 4.470 -0.009 0.000 0.233 237 S C 2.167 176.656 174.600 -0.187 0.000 1.006 237 S CA 0.884 59.042 58.200 -0.070 0.000 0.957 237 S CB -1.163 61.969 63.200 -0.113 0.000 0.773 237 S HN 0.133 nan 8.310 nan 0.000 0.507 238 A N 2.167 124.776 122.820 -0.351 0.000 1.877 238 A HA 0.212 4.527 4.320 -0.009 0.000 0.216 238 A C 2.245 179.465 177.584 -0.607 0.000 1.186 238 A CA 1.352 52.959 52.037 -0.716 0.000 0.620 238 A CB -1.628 16.749 19.000 -1.039 0.000 0.822 238 A HN 0.695 nan 8.150 nan 0.000 0.443 239 G N -1.008 107.581 108.800 -0.351 0.000 3.186 239 G HA2 0.306 4.261 3.960 -0.009 0.000 0.214 239 G HA3 0.306 4.261 3.960 -0.009 0.000 0.214 239 G C 0.752 175.566 174.900 -0.143 0.000 1.222 239 G CA 0.260 45.234 45.100 -0.210 0.000 0.921 239 G HN 0.424 nan 8.290 nan 0.000 0.504 240 L N -0.482 120.663 121.223 -0.130 0.000 3.016 240 L HA 0.414 4.749 4.340 -0.009 0.000 0.267 240 L C 0.011 176.842 176.870 -0.065 0.000 1.182 240 L CA -0.025 54.771 54.840 -0.073 0.000 0.997 240 L CB 0.386 42.428 42.059 -0.029 0.000 1.354 240 L HN 0.046 nan 8.230 nan 0.000 0.569 241 L N -0.006 121.169 121.223 -0.081 0.000 2.305 241 L HA 0.352 4.687 4.340 -0.009 0.000 0.284 241 L C 0.603 177.473 176.870 -0.000 0.000 1.013 241 L CA -0.344 54.473 54.840 -0.039 0.000 0.819 241 L CB 1.895 43.932 42.059 -0.038 0.000 1.227 241 L HN -0.070 nan 8.230 nan 0.000 0.417 242 S N 2.297 117.994 115.700 -0.006 0.000 2.575 242 S HA 0.210 4.675 4.470 -0.009 0.000 0.295 242 S C 1.285 175.891 174.600 0.010 0.000 1.267 242 S CA 0.819 59.017 58.200 -0.004 0.000 1.074 242 S CB 0.046 63.238 63.200 -0.013 0.000 0.829 242 S HN 1.041 nan 8.310 nan 0.000 0.497 243 G N 3.715 112.522 108.800 0.010 0.000 2.155 243 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.257 243 G HA3 -0.325 3.630 3.960 -0.009 0.000 0.257 243 G C 0.033 174.919 174.900 -0.023 0.000 0.983 243 G CA 0.426 45.521 45.100 -0.008 0.000 0.676 243 G HN 1.019 nan 8.290 nan 0.000 0.528 244 Y N 2.047 122.274 120.300 -0.123 0.000 2.881 244 Y HA 0.226 4.771 4.550 -0.009 0.000 0.335 244 Y C -0.141 175.626 175.900 -0.222 0.000 1.263 244 Y CA -0.306 57.678 58.100 -0.193 0.000 1.572 244 Y CB 0.904 39.264 38.460 -0.167 0.000 1.237 244 Y HN 0.116 nan 8.280 nan 0.000 0.568 245 P HA -0.065 nan 4.420 nan 0.000 0.221 245 P C -0.524 176.504 177.300 -0.453 0.000 1.155 245 P CA 1.051 63.783 63.100 -0.614 0.000 0.812 245 P CB 0.071 31.373 31.700 -0.663 0.000 0.801 246 F N -1.068 118.692 119.950 -0.316 0.000 2.525 246 F HA 0.594 5.116 4.527 -0.009 0.000 0.346 246 F C 0.589 176.606 175.800 0.363 0.000 1.072 246 F CA -1.936 56.133 58.000 0.116 0.000 1.033 246 F CB -0.694 38.389 39.000 0.138 0.000 1.324 246 F HN -0.427 nan 8.300 nan 0.000 0.491 247 Q N 0.879 121.081 119.800 0.669 0.000 2.247 247 Q HA 0.357 4.692 4.340 -0.009 0.000 0.288 247 Q C -0.363 175.944 176.000 0.512 0.000 1.079 247 Q CA 0.167 56.240 55.803 0.450 0.000 0.932 247 Q CB 0.314 29.227 28.738 0.292 0.000 1.133 247 Q HN 0.796 nan 8.270 nan 0.000 0.377 248 C N 0.631 120.093 119.300 0.270 0.000 3.314 248 C HA 0.894 5.349 4.460 -0.009 0.000 0.344 248 C C -1.686 173.290 174.990 -0.024 0.000 1.461 248 C CA -1.255 57.839 59.018 0.128 0.000 1.249 248 C CB 0.843 28.618 27.740 0.058 0.000 1.632 248 C HN 0.830 nan 8.230 nan 0.000 0.452 249 L N 1.598 122.767 121.223 -0.090 0.000 2.845 249 L HA 0.659 4.994 4.340 -0.009 0.000 0.253 249 L C 0.033 176.817 176.870 -0.144 0.000 0.959 249 L CA 0.625 55.354 54.840 -0.184 0.000 1.001 249 L CB 0.832 42.765 42.059 -0.210 0.000 1.374 249 L HN 1.457 nan 8.230 nan 0.000 0.469 250 G N 2.887 111.554 108.800 -0.223 0.000 2.442 250 G HA2 0.487 4.442 3.960 -0.009 0.000 0.249 250 G HA3 0.487 4.442 3.960 -0.009 0.000 0.249 250 G C -1.116 173.626 174.900 -0.264 0.000 1.263 250 G CA 0.005 45.017 45.100 -0.146 0.000 0.846 250 G HN 0.377 nan 8.290 nan 0.000 0.555 251 F N 0.043 119.983 119.950 -0.018 0.000 2.569 251 F HA 0.414 4.935 4.527 -0.009 0.000 0.312 251 F C 0.869 176.752 175.800 0.139 0.000 1.109 251 F CA -0.735 57.279 58.000 0.024 0.000 0.919 251 F CB 2.377 41.396 39.000 0.031 0.000 1.211 251 F HN 0.642 nan 8.300 nan 0.000 0.446 252 T N -0.277 114.412 114.554 0.224 0.000 2.849 252 T HA 0.279 4.624 4.350 -0.009 0.000 0.284 252 T C -2.120 172.400 174.700 -0.299 0.000 1.004 252 T CA -1.781 60.331 62.100 0.020 0.000 1.021 252 T CB 1.361 70.221 68.868 -0.013 0.000 1.013 252 T HN 0.260 nan 8.240 nan 0.000 0.527 253 P HA -0.086 nan 4.420 nan 0.000 0.216 253 P C 1.144 178.130 177.300 -0.522 0.000 1.150 253 P CA 1.088 63.366 63.100 -1.371 0.000 0.843 253 P CB 0.070 30.916 31.700 -1.424 0.000 0.787 254 E N -1.956 118.078 120.200 -0.277 0.000 2.046 254 E HA -0.179 4.166 4.350 -0.009 0.000 0.190 254 E C 2.089 178.725 176.600 0.060 0.000 0.982 254 E CA 0.911 57.248 56.400 -0.104 0.000 0.800 254 E CB -1.004 28.648 29.700 -0.080 0.000 0.756 254 E HN 0.447 nan 8.360 nan 0.000 0.449 255 H N 0.285 119.364 119.070 0.015 0.000 2.289 255 H HA -0.230 4.321 4.556 -0.009 0.000 0.296 255 H C 2.287 177.838 175.328 0.373 0.000 1.091 255 H CA 1.730 57.895 56.048 0.195 0.000 1.274 255 H CB 0.217 30.094 29.762 0.192 0.000 1.364 255 H HN 0.150 nan 8.280 nan 0.000 0.490 256 Q N 0.586 120.598 119.800 0.354 0.000 2.096 256 Q HA -0.216 4.119 4.340 -0.009 0.000 0.204 256 Q C 2.586 178.665 176.000 0.130 0.000 0.982 256 Q CA 1.639 57.538 55.803 0.160 0.000 0.850 256 Q CB -0.099 28.681 28.738 0.070 0.000 0.901 256 Q HN 0.378 nan 8.270 nan 0.000 0.422 257 R N 0.040 120.565 120.500 0.042 0.000 2.096 257 R HA -0.194 4.141 4.340 -0.009 0.000 0.240 257 R C 1.305 177.643 176.300 0.063 0.000 1.139 257 R CA 2.101 58.205 56.100 0.007 0.000 0.952 257 R CB -0.203 30.068 30.300 -0.049 0.000 0.854 257 R HN 0.392 nan 8.270 nan 0.000 0.436 258 D N -0.451 120.030 120.400 0.135 0.000 2.234 258 D HA -0.119 4.515 4.640 -0.009 0.000 0.205 258 D C 1.583 178.019 176.300 0.228 0.000 0.962 258 D CA 0.590 54.674 54.000 0.140 0.000 0.855 258 D CB -0.221 40.649 40.800 0.116 0.000 0.951 258 D HN 0.193 nan 8.370 nan 0.000 0.500 259 F N 1.786 121.865 119.950 0.213 0.000 2.134 259 F HA -0.109 4.413 4.527 -0.009 0.000 0.299 259 F C 2.045 177.876 175.800 0.051 0.000 1.097 259 F CA 0.975 59.120 58.000 0.242 0.000 1.264 259 F CB -0.384 38.828 39.000 0.354 0.000 1.001 259 F HN -0.162 nan 8.300 nan 0.000 0.479 260 I N -0.134 120.303 120.570 -0.222 0.000 2.286 260 I HA -0.204 3.961 4.170 -0.009 0.000 0.245 260 I C 2.634 178.583 176.117 -0.280 0.000 1.104 260 I CA 1.048 62.104 61.300 -0.406 0.000 1.397 260 I CB -0.815 37.061 38.000 -0.206 0.000 1.072 260 I HN 0.200 nan 8.210 nan 0.000 0.417 261 A N 0.693 123.472 122.820 -0.069 0.000 1.855 261 A HA -0.133 4.182 4.320 -0.009 0.000 0.215 261 A C 2.368 179.947 177.584 -0.008 0.000 1.191 261 A CA 1.300 53.370 52.037 0.054 0.000 0.613 261 A CB -0.372 18.663 19.000 0.059 0.000 0.829 261 A HN 0.220 nan 8.150 nan 0.000 0.442 262 R N -0.834 119.651 120.500 -0.026 0.000 2.200 262 R HA 0.042 4.377 4.340 -0.009 0.000 0.208 262 R C 0.419 176.689 176.300 -0.050 0.000 1.033 262 R CA 1.252 57.348 56.100 -0.006 0.000 1.000 262 R CB -0.057 30.267 30.300 0.040 0.000 0.906 262 R HN 0.617 nan 8.270 nan 0.000 0.462 263 D N -0.970 119.331 120.400 -0.166 0.000 3.118 263 D HA -0.038 4.597 4.640 -0.009 0.000 0.222 263 D C 1.620 177.659 176.300 -0.434 0.000 1.470 263 D CA -0.261 53.633 54.000 -0.177 0.000 1.347 263 D CB -0.367 40.470 40.800 0.062 0.000 1.221 263 D HN -0.097 nan 8.370 nan 0.000 0.326 264 L N 2.272 122.991 121.223 -0.841 0.000 2.012 264 L HA 0.008 4.343 4.340 -0.009 0.000 0.210 264 L C 2.227 178.650 176.870 -0.745 0.000 1.073 264 L CA 2.405 56.696 54.840 -0.914 0.000 0.748 264 L CB -1.081 40.193 42.059 -1.310 0.000 0.891 264 L HN 0.168 nan 8.230 nan 0.000 0.431 265 G N -0.532 107.722 108.800 -0.911 0.000 2.480 265 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.216 265 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.216 265 G C -0.705 173.477 174.900 -1.196 0.000 1.200 265 G CA 0.961 45.142 45.100 -1.532 0.000 0.782 265 G HN 0.383 nan 8.290 nan 0.000 0.554 266 P HA -0.002 nan 4.420 nan 0.000 0.216 266 P C 2.079 179.252 177.300 -0.212 0.000 1.153 266 P CA 1.811 64.725 63.100 -0.309 0.000 0.844 266 P CB -0.310 31.298 31.700 -0.153 0.000 0.787 267 T N 0.455 114.871 114.554 -0.231 0.000 2.635 267 T HA -0.169 4.176 4.350 -0.009 0.000 0.267 267 T C 1.818 176.446 174.700 -0.120 0.000 1.040 267 T CA 1.218 63.234 62.100 -0.138 0.000 1.156 267 T CB -1.135 67.655 68.868 -0.129 0.000 0.863 267 T HN 0.044 nan 8.240 nan 0.000 0.430 268 L N 0.575 121.680 121.223 -0.196 0.000 2.042 268 L HA -0.137 4.198 4.340 -0.009 0.000 0.210 268 L C 3.084 179.939 176.870 -0.025 0.000 1.076 268 L CA 1.378 56.145 54.840 -0.120 0.000 0.749 268 L CB -0.734 41.204 42.059 -0.201 0.000 0.893 268 L HN 0.304 nan 8.230 nan 0.000 0.432 269 A N -0.015 122.774 122.820 -0.051 0.000 1.933 269 A HA -0.248 4.067 4.320 -0.009 0.000 0.218 269 A C 2.010 179.611 177.584 0.028 0.000 1.175 269 A CA 1.996 54.057 52.037 0.039 0.000 0.628 269 A CB -0.632 18.412 19.000 0.073 0.000 0.814 269 A HN 0.451 nan 8.150 nan 0.000 0.444 270 N N 0.328 119.027 118.700 -0.001 0.000 2.459 270 N HA -0.061 4.674 4.740 -0.009 0.000 0.181 270 N C 0.898 176.420 175.510 0.020 0.000 1.046 270 N CA 0.983 54.032 53.050 -0.002 0.000 0.904 270 N CB -0.322 38.159 38.487 -0.010 0.000 0.964 270 N HN 0.535 nan 8.380 nan 0.000 0.444 271 S N -1.823 113.906 115.700 0.047 0.000 2.652 271 S HA 0.137 4.602 4.470 -0.009 0.000 0.270 271 S C 1.470 176.117 174.600 0.078 0.000 1.243 271 S CA -0.016 58.216 58.200 0.054 0.000 0.999 271 S CB 1.009 64.258 63.200 0.082 0.000 0.973 271 S HN 0.291 nan 8.310 nan 0.000 0.544 272 T N -1.254 113.262 114.554 -0.063 0.000 3.051 272 T HA -0.069 4.276 4.350 -0.009 0.000 0.269 272 T C 0.741 175.231 174.700 -0.350 0.000 1.127 272 T CA 0.846 62.845 62.100 -0.168 0.000 1.107 272 T CB -0.754 67.937 68.868 -0.294 0.000 0.898 272 T HN 0.776 nan 8.240 nan 0.000 0.517 273 H N 0.812 119.865 119.070 -0.029 0.000 2.524 273 H HA 0.183 4.734 4.556 -0.009 0.000 0.299 273 H C 1.454 176.697 175.328 -0.141 0.000 1.074 273 H CA 0.464 56.450 56.048 -0.103 0.000 1.115 273 H CB -0.416 29.327 29.762 -0.030 0.000 1.522 273 H HN 0.832 nan 8.280 nan 0.000 0.543 274 H N -0.692 118.403 119.070 0.043 0.000 2.489 274 H HA -0.065 4.486 4.556 -0.009 0.000 0.295 274 H C 1.450 176.785 175.328 0.012 0.000 1.082 274 H CA 0.906 56.962 56.048 0.014 0.000 1.295 274 H CB -0.019 29.744 29.762 0.000 0.000 1.380 274 H HN 0.075 nan 8.280 nan 0.000 0.548 275 N N 0.844 119.328 118.700 -0.360 0.000 2.573 275 N HA -0.038 4.696 4.740 -0.009 0.000 0.187 275 N C -0.257 175.211 175.510 -0.070 0.000 1.107 275 N CA 0.401 53.362 53.050 -0.147 0.000 0.918 275 N CB 0.191 38.567 38.487 -0.185 0.000 0.966 275 N HN 0.207 nan 8.380 nan 0.000 0.448 276 V N 3.101 122.979 119.914 -0.059 0.000 2.488 276 V HA 0.120 4.235 4.120 -0.009 0.000 0.277 276 V C 0.717 176.717 176.094 -0.156 0.000 1.046 276 V CA -0.489 61.765 62.300 -0.076 0.000 0.986 276 V CB 1.069 32.877 31.823 -0.024 0.000 0.989 276 V HN 0.062 nan 8.190 nan 0.000 0.475 277 R N 3.338 123.667 120.500 -0.286 0.000 2.577 277 R HA 0.592 4.927 4.340 -0.009 0.000 0.269 277 R C -0.571 175.555 176.300 -0.290 0.000 1.084 277 R CA -0.791 55.125 56.100 -0.307 0.000 1.163 277 R CB 0.672 30.703 30.300 -0.449 0.000 1.100 277 R HN 0.551 nan 8.270 nan 0.000 0.547 278 L N 1.349 122.460 121.223 -0.187 0.000 2.409 278 L HA 0.447 4.782 4.340 -0.009 0.000 0.272 278 L C -1.417 175.343 176.870 -0.183 0.000 0.980 278 L CA -0.302 54.413 54.840 -0.208 0.000 0.826 278 L CB 1.433 43.375 42.059 -0.195 0.000 1.268 278 L HN 0.423 nan 8.230 nan 0.000 0.407 279 L N 5.331 126.416 121.223 -0.230 0.000 2.317 279 L HA 0.628 4.962 4.340 -0.009 0.000 0.281 279 L C 0.331 177.099 176.870 -0.171 0.000 1.024 279 L CA -0.792 53.929 54.840 -0.198 0.000 0.810 279 L CB 1.622 43.541 42.059 -0.234 0.000 1.240 279 L HN 0.788 nan 8.230 nan 0.000 0.427 280 M N 1.695 121.210 119.600 -0.141 0.000 2.369 280 M HA 0.541 5.016 4.480 -0.009 0.000 0.291 280 M C 0.565 176.772 176.300 -0.156 0.000 1.178 280 M CA -0.324 54.901 55.300 -0.126 0.000 0.996 280 M CB 1.391 33.946 32.600 -0.075 0.000 1.472 280 M HN 0.520 nan 8.290 nan 0.000 0.496 281 L N -0.006 121.098 121.223 -0.198 0.000 3.678 281 L HA -0.322 4.012 4.340 -0.009 0.000 0.054 281 L C 0.165 176.739 176.870 -0.492 0.000 4.327 281 L CA 2.860 57.447 54.840 -0.423 0.000 0.630 281 L CB -1.889 39.963 42.059 -0.345 0.000 3.502 281 L HN 1.154 nan 8.230 nan 0.000 0.905 282 D N 1.093 121.272 120.400 -0.368 0.000 2.803 282 D HA -0.049 4.585 4.640 -0.009 0.000 0.233 282 D C -0.406 175.361 176.300 -0.888 0.000 1.182 282 D CA 1.547 55.288 54.000 -0.431 0.000 0.726 282 D CB -0.694 39.906 40.800 -0.333 0.000 0.987 282 D HN 0.691 nan 8.370 nan 0.000 0.412 283 D N -0.574 119.337 120.400 -0.815 0.000 2.725 283 D HA 0.077 4.712 4.640 -0.009 0.000 0.292 283 D C -0.593 175.500 176.300 -0.345 0.000 1.288 283 D CA -0.514 53.037 54.000 -0.748 0.000 0.784 283 D CB 0.624 41.005 40.800 -0.699 0.000 1.308 283 D HN -0.120 nan 8.370 nan 0.000 0.429 284 Q N 0.894 120.588 119.800 -0.178 0.000 2.304 284 Q HA 0.007 4.342 4.340 -0.009 0.000 0.301 284 Q C 1.239 177.242 176.000 0.005 0.000 1.063 284 Q CA 0.466 56.303 55.803 0.058 0.000 0.947 284 Q CB 0.330 29.126 28.738 0.097 0.000 1.201 284 Q HN 0.497 nan 8.270 nan 0.000 0.389 285 R N 2.215 122.760 120.500 0.076 0.000 2.237 285 R HA -0.091 4.244 4.340 -0.009 0.000 0.219 285 R C 1.505 177.785 176.300 -0.033 0.000 1.080 285 R CA 0.774 56.853 56.100 -0.035 0.000 0.995 285 R CB -0.513 29.720 30.300 -0.111 0.000 0.875 285 R HN 0.488 nan 8.270 nan 0.000 0.462 286 L N 1.114 122.348 121.223 0.018 0.000 2.151 286 L HA -0.203 4.132 4.340 -0.009 0.000 0.215 286 L C 1.942 178.835 176.870 0.038 0.000 1.084 286 L CA 1.316 56.172 54.840 0.026 0.000 0.764 286 L CB -0.660 41.430 42.059 0.053 0.000 0.891 286 L HN 0.207 nan 8.230 nan 0.000 0.435 287 L N 0.103 121.335 121.223 0.014 0.000 2.693 287 L HA 0.096 4.431 4.340 -0.009 0.000 0.242 287 L C 0.161 177.133 176.870 0.171 0.000 1.157 287 L CA 0.087 54.983 54.840 0.092 0.000 0.929 287 L CB -0.300 41.666 42.059 -0.156 0.000 1.103 287 L HN 0.190 nan 8.230 nan 0.000 0.430 288 L N 0.064 121.347 121.223 0.100 0.000 2.354 288 L HA 0.394 4.729 4.340 -0.009 0.000 0.269 288 L C -1.674 175.259 176.870 0.105 0.000 1.005 288 L CA -1.418 53.488 54.840 0.110 0.000 0.819 288 L CB 2.021 44.111 42.059 0.052 0.000 1.311 288 L HN -0.218 nan 8.230 nan 0.000 0.423 289 P HA 0.020 nan 4.420 nan 0.000 0.262 289 P C 0.869 178.299 177.300 0.217 0.000 1.304 289 P CA 0.288 63.490 63.100 0.169 0.000 0.859 289 P CB 0.116 31.914 31.700 0.164 0.000 1.310 290 H N -0.295 118.860 119.070 0.143 0.000 2.289 290 H HA -0.176 4.375 4.556 -0.009 0.000 0.296 290 H C 1.420 176.836 175.328 0.147 0.000 1.091 290 H CA 2.175 58.300 56.048 0.129 0.000 1.274 290 H CB -0.855 28.969 29.762 0.103 0.000 1.364 290 H HN 0.018 nan 8.280 nan 0.000 0.490 291 W N 0.562 121.778 121.300 -0.141 0.000 2.321 291 W HA -0.183 4.472 4.660 -0.008 0.000 0.306 291 W C 2.913 179.306 176.519 -0.209 0.000 1.217 291 W CA 2.366 59.590 57.345 -0.203 0.000 1.257 291 W CB -0.790 28.607 29.460 -0.105 0.000 1.145 291 W HN 0.393 nan 8.180 nan 0.000 0.509 292 A N -0.199 122.671 122.820 0.083 0.000 1.930 292 A HA -0.194 4.120 4.320 -0.009 0.000 0.217 292 A C 1.972 179.433 177.584 -0.205 0.000 1.175 292 A CA 1.724 53.694 52.037 -0.112 0.000 0.627 292 A CB -0.618 18.345 19.000 -0.063 0.000 0.815 292 A HN 0.264 nan 8.150 nan 0.000 0.443 293 K N -0.352 120.055 120.400 0.011 0.000 2.001 293 K HA -0.144 4.171 4.320 -0.009 0.000 0.214 293 K C 1.932 178.494 176.600 -0.063 0.000 1.050 293 K CA 1.781 58.124 56.287 0.094 0.000 0.934 293 K CB -0.596 31.967 32.500 0.106 0.000 0.718 293 K HN 0.310 nan 8.250 nan 0.000 0.443 294 V N 1.087 120.868 119.914 -0.222 0.000 2.332 294 V HA -0.234 3.881 4.120 -0.009 0.000 0.248 294 V C 2.322 178.308 176.094 -0.180 0.000 1.055 294 V CA 1.671 63.825 62.300 -0.244 0.000 1.038 294 V CB -0.417 31.150 31.823 -0.425 0.000 0.651 294 V HN 0.116 nan 8.190 nan 0.000 0.450 295 V N -0.807 118.993 119.914 -0.191 0.000 2.379 295 V HA -0.076 4.038 4.120 -0.009 0.000 0.243 295 V C 2.127 178.120 176.094 -0.167 0.000 1.035 295 V CA 1.520 63.727 62.300 -0.154 0.000 1.035 295 V CB -0.281 31.471 31.823 -0.119 0.000 0.673 295 V HN 0.404 nan 8.190 nan 0.000 0.457 296 L N 0.567 121.622 121.223 -0.280 0.000 2.270 296 L HA -0.034 4.301 4.340 -0.009 0.000 0.210 296 L C 2.505 179.306 176.870 -0.115 0.000 1.104 296 L CA 1.536 56.172 54.840 -0.339 0.000 0.804 296 L CB -0.728 40.795 42.059 -0.893 0.000 0.937 296 L HN 0.544 nan 8.230 nan 0.000 0.450 297 T N -3.637 110.908 114.554 -0.015 0.000 3.227 297 T HA -0.096 4.249 4.350 -0.009 0.000 0.257 297 T C 0.453 175.161 174.700 0.013 0.000 1.162 297 T CA 0.023 62.170 62.100 0.077 0.000 1.051 297 T CB -0.449 68.484 68.868 0.108 0.000 0.953 297 T HN 0.094 nan 8.240 nan 0.000 0.535 298 D N 1.770 122.154 120.400 -0.026 0.000 2.460 298 D HA 0.299 4.934 4.640 -0.009 0.000 0.232 298 D C -1.503 174.773 176.300 -0.039 0.000 1.079 298 D CA -2.827 51.156 54.000 -0.029 0.000 0.864 298 D CB 2.011 42.791 40.800 -0.034 0.000 1.048 298 D HN -0.060 nan 8.370 nan 0.000 0.523 299 P HA -0.235 nan 4.420 nan 0.000 0.218 299 P C 1.062 178.306 177.300 -0.094 0.000 1.154 299 P CA 1.156 64.222 63.100 -0.057 0.000 0.872 299 P CB 0.584 32.255 31.700 -0.048 0.000 0.790 300 E N -0.335 119.822 120.200 -0.071 0.000 2.051 300 E HA -0.133 4.212 4.350 -0.009 0.000 0.192 300 E C 2.212 178.787 176.600 -0.042 0.000 0.991 300 E CA 1.612 57.971 56.400 -0.069 0.000 0.799 300 E CB -1.046 28.647 29.700 -0.011 0.000 0.748 300 E HN 0.161 nan 8.360 nan 0.000 0.449 301 A N 0.641 123.458 122.820 -0.004 0.000 1.841 301 A HA -0.067 4.248 4.320 -0.009 0.000 0.214 301 A C 2.422 179.993 177.584 -0.022 0.000 1.195 301 A CA 2.059 54.113 52.037 0.028 0.000 0.611 301 A CB -1.139 17.851 19.000 -0.016 0.000 0.835 301 A HN 0.328 nan 8.150 nan 0.000 0.443 302 A N 1.054 123.826 122.820 -0.080 0.000 1.948 302 A HA -0.247 4.068 4.320 -0.009 0.000 0.220 302 A C 2.055 179.562 177.584 -0.127 0.000 1.177 302 A CA 2.217 54.194 52.037 -0.100 0.000 0.636 302 A CB -0.689 18.257 19.000 -0.090 0.000 0.815 302 A HN 0.737 nan 8.150 nan 0.000 0.449 303 K N -1.791 118.467 120.400 -0.237 0.000 2.442 303 K HA -0.126 4.189 4.320 -0.009 0.000 0.198 303 K C 1.290 177.687 176.600 -0.338 0.000 1.044 303 K CA 1.618 57.706 56.287 -0.332 0.000 0.948 303 K CB -0.380 31.838 32.500 -0.470 0.000 0.762 303 K HN 0.662 nan 8.250 nan 0.000 0.472 304 Y N 0.874 121.129 120.300 -0.075 0.000 2.524 304 Y HA 0.134 4.679 4.550 -0.009 0.000 0.270 304 Y C 0.736 176.576 175.900 -0.099 0.000 1.094 304 Y CA -0.809 57.232 58.100 -0.098 0.000 1.276 304 Y CB 0.978 39.357 38.460 -0.136 0.000 1.130 304 Y HN -0.217 nan 8.280 nan 0.000 0.536 305 V N 1.457 121.396 119.914 0.042 0.000 2.470 305 V HA -0.083 4.032 4.120 -0.009 0.000 0.276 305 V C 0.770 176.878 176.094 0.023 0.000 1.040 305 V CA 0.267 62.557 62.300 -0.015 0.000 1.008 305 V CB 0.880 32.657 31.823 -0.076 0.000 0.990 305 V HN 0.356 nan 8.190 nan 0.000 0.477 306 H N 3.610 122.632 119.070 -0.081 0.000 2.520 306 H HA 0.388 4.939 4.556 -0.009 0.000 0.279 306 H C 0.674 175.980 175.328 -0.036 0.000 0.990 306 H CA 0.777 56.790 56.048 -0.059 0.000 1.288 306 H CB 0.577 30.286 29.762 -0.088 0.000 1.446 306 H HN 0.757 nan 8.280 nan 0.000 0.538 307 G N -0.679 107.981 108.800 -0.234 0.000 2.600 307 G HA2 0.444 4.399 3.960 -0.009 0.000 0.293 307 G HA3 0.444 4.399 3.960 -0.009 0.000 0.293 307 G C -1.616 173.208 174.900 -0.128 0.000 1.408 307 G CA -0.706 44.253 45.100 -0.235 0.000 0.782 307 G HN 0.131 nan 8.290 nan 0.000 0.482 308 I N 0.755 121.287 120.570 -0.063 0.000 2.433 308 I HA 0.614 4.779 4.170 -0.009 0.000 0.292 308 I C 0.435 176.559 176.117 0.012 0.000 1.001 308 I CA -0.878 60.393 61.300 -0.048 0.000 1.119 308 I CB 2.139 40.119 38.000 -0.033 0.000 1.289 308 I HN 0.649 nan 8.210 nan 0.000 0.438 309 A N 6.278 129.087 122.820 -0.019 0.000 2.305 309 A HA 0.820 5.134 4.320 -0.009 0.000 0.322 309 A C -0.426 177.161 177.584 0.006 0.000 1.187 309 A CA -0.487 51.590 52.037 0.065 0.000 0.825 309 A CB 1.099 20.120 19.000 0.035 0.000 1.164 309 A HN 0.594 nan 8.150 nan 0.000 0.498 310 V N 0.112 120.063 119.914 0.063 0.000 3.001 310 V HA 0.695 4.810 4.120 -0.009 0.000 0.314 310 V C -0.537 175.643 176.094 0.143 0.000 1.099 310 V CA -0.747 61.571 62.300 0.030 0.000 0.989 310 V CB 1.594 33.414 31.823 -0.006 0.000 1.040 310 V HN 0.924 nan 8.190 nan 0.000 0.434 311 H N 1.558 120.582 119.070 -0.076 0.000 2.637 311 H HA 0.428 4.979 4.556 -0.008 0.000 0.363 311 H C -1.749 173.690 175.328 0.184 0.000 1.131 311 H CA -0.459 55.550 56.048 -0.064 0.000 1.183 311 H CB 2.454 32.167 29.762 -0.081 0.000 1.637 311 H HN 0.853 nan 8.280 nan 0.000 0.531 312 W N 3.871 125.119 121.300 -0.088 0.000 2.819 312 W HA 0.243 4.898 4.660 -0.009 0.000 0.337 312 W C -1.713 174.832 176.519 0.044 0.000 1.077 312 W CA -0.795 56.559 57.345 0.015 0.000 1.226 312 W CB 1.872 31.326 29.460 -0.010 0.000 1.419 312 W HN 0.562 nan 8.180 nan 0.000 0.502 313 Y N 5.226 124.840 120.300 -1.144 0.000 2.404 313 Y HA 0.158 4.702 4.550 -0.009 0.000 0.344 313 Y C 1.146 176.433 175.900 -1.021 0.000 0.970 313 Y CA 0.214 57.777 58.100 -0.895 0.000 1.180 313 Y CB 0.995 39.153 38.460 -0.504 0.000 1.138 313 Y HN 0.301 nan 8.280 nan 0.000 0.510 314 L N 2.488 123.462 121.223 -0.415 0.000 2.395 314 L HA -0.091 4.243 4.340 -0.009 0.000 0.218 314 L C 1.216 178.072 176.870 -0.023 0.000 1.130 314 L CA 0.595 55.380 54.840 -0.091 0.000 0.826 314 L CB -0.017 42.028 42.059 -0.024 0.000 0.941 314 L HN 0.663 nan 8.230 nan 0.000 0.451 315 D N 0.243 120.539 120.400 -0.174 0.000 2.219 315 D HA -0.087 4.548 4.640 -0.009 0.000 0.205 315 D C 1.055 177.209 176.300 -0.243 0.000 0.970 315 D CA 1.164 55.007 54.000 -0.261 0.000 0.851 315 D CB 0.102 40.635 40.800 -0.445 0.000 0.943 315 D HN 0.213 nan 8.370 nan 0.000 0.488 316 F N -0.107 119.909 119.950 0.110 0.000 2.266 316 F HA 0.359 4.881 4.527 -0.008 0.000 0.306 316 F C 0.400 176.477 175.800 0.462 0.000 1.016 316 F CA -0.994 57.125 58.000 0.199 0.000 1.127 316 F CB 0.680 39.710 39.000 0.050 0.000 1.735 316 F HN -0.309 nan 8.300 nan 0.000 0.540 317 L N 0.694 122.416 121.223 0.832 0.000 2.516 317 L HA 0.505 4.840 4.340 -0.009 0.000 0.267 317 L C -0.601 176.524 176.870 0.426 0.000 0.957 317 L CA -0.716 54.486 54.840 0.604 0.000 0.860 317 L CB 0.805 43.065 42.059 0.336 0.000 1.265 317 L HN 0.665 nan 8.230 nan 0.000 0.403 318 A N 4.597 127.371 122.820 -0.076 0.000 2.311 318 A HA 0.955 5.270 4.320 -0.009 0.000 0.334 318 A C -1.742 175.679 177.584 -0.272 0.000 1.139 318 A CA -0.942 50.888 52.037 -0.345 0.000 0.830 318 A CB 0.877 19.319 19.000 -0.929 0.000 1.234 318 A HN 0.634 nan 8.150 nan 0.000 0.483 319 P HA 0.205 nan 4.420 nan 0.000 0.215 319 P C 0.926 178.038 177.300 -0.312 0.000 1.160 319 P CA 2.236 65.227 63.100 -0.182 0.000 0.869 319 P CB 0.237 31.864 31.700 -0.121 0.000 0.782 320 A N -1.679 120.911 122.820 -0.384 0.000 1.805 320 A HA -0.322 3.993 4.320 -0.009 0.000 0.216 320 A C 1.799 178.933 177.584 -0.750 0.000 0.600 320 A CA 1.811 53.504 52.037 -0.573 0.000 1.202 320 A CB -2.388 16.201 19.000 -0.686 0.000 1.414 320 A HN 0.292 nan 8.150 nan 0.000 0.709 321 K N 0.850 120.765 120.400 -0.808 0.000 2.001 321 K HA 0.080 4.395 4.320 -0.009 0.000 0.214 321 K C 2.049 178.546 176.600 -0.172 0.000 1.050 321 K CA 3.096 59.116 56.287 -0.444 0.000 0.934 321 K CB -0.682 31.758 32.500 -0.101 0.000 0.718 321 K HN 1.365 nan 8.250 nan 0.000 0.443 322 A N -0.318 122.420 122.820 -0.137 0.000 2.070 322 A HA -0.108 4.206 4.320 -0.009 0.000 0.220 322 A C 2.020 179.568 177.584 -0.060 0.000 1.159 322 A CA 2.096 54.093 52.037 -0.066 0.000 0.656 322 A CB -0.904 18.064 19.000 -0.053 0.000 0.800 322 A HN 0.718 nan 8.150 nan 0.000 0.453 323 T N -2.323 112.162 114.554 -0.115 0.000 3.535 323 T HA 0.170 4.515 4.350 -0.009 0.000 0.223 323 T C 1.782 176.460 174.700 -0.037 0.000 0.933 323 T CA 0.608 62.662 62.100 -0.076 0.000 1.445 323 T CB -0.809 67.984 68.868 -0.126 0.000 1.286 323 T HN 0.150 nan 8.240 nan 0.000 0.436 324 L N 1.547 122.723 121.223 -0.079 0.000 2.079 324 L HA 0.104 4.439 4.340 -0.009 0.000 0.210 324 L C 3.064 180.021 176.870 0.146 0.000 1.081 324 L CA 1.517 56.375 54.840 0.030 0.000 0.752 324 L CB -1.445 40.620 42.059 0.010 0.000 0.896 324 L HN 0.577 nan 8.230 nan 0.000 0.433 325 G N 0.261 109.108 108.800 0.079 0.000 2.552 325 G HA2 -0.347 3.608 3.960 -0.009 0.000 0.216 325 G HA3 -0.347 3.608 3.960 -0.009 0.000 0.216 325 G C 1.393 176.396 174.900 0.171 0.000 1.240 325 G CA 1.013 46.259 45.100 0.243 0.000 0.796 325 G HN 0.326 nan 8.290 nan 0.000 0.568 326 E N 0.191 120.446 120.200 0.091 0.000 2.147 326 E HA -0.134 4.210 4.350 -0.009 0.000 0.199 326 E C 2.626 179.267 176.600 0.069 0.000 1.005 326 E CA 1.968 58.406 56.400 0.062 0.000 0.810 326 E CB -0.692 29.035 29.700 0.045 0.000 0.736 326 E HN 0.382 nan 8.360 nan 0.000 0.460 327 T N -0.232 114.393 114.554 0.118 0.000 2.737 327 T HA -0.169 4.176 4.350 -0.009 0.000 0.265 327 T C 1.622 176.431 174.700 0.182 0.000 1.038 327 T CA 1.252 63.463 62.100 0.184 0.000 1.144 327 T CB -0.552 68.421 68.868 0.175 0.000 0.866 327 T HN 0.390 nan 8.240 nan 0.000 0.434 328 H N 1.283 120.372 119.070 0.031 0.000 2.289 328 H HA -0.162 4.389 4.556 -0.009 0.000 0.294 328 H C 2.710 177.975 175.328 -0.105 0.000 1.095 328 H CA 2.208 58.206 56.048 -0.084 0.000 1.256 328 H CB -0.004 29.514 29.762 -0.407 0.000 1.359 328 H HN 0.070 nan 8.280 nan 0.000 0.487 329 R N 0.559 120.989 120.500 -0.117 0.000 2.112 329 R HA -0.160 4.175 4.340 -0.009 0.000 0.242 329 R C 2.841 178.978 176.300 -0.272 0.000 1.137 329 R CA 1.868 57.869 56.100 -0.165 0.000 0.944 329 R CB -0.749 29.515 30.300 -0.060 0.000 0.857 329 R HN 0.382 nan 8.270 nan 0.000 0.435 330 L N -1.527 119.505 121.223 -0.319 0.000 2.201 330 L HA -0.004 4.331 4.340 -0.009 0.000 0.212 330 L C 0.270 176.525 176.870 -1.024 0.000 1.105 330 L CA 0.787 55.199 54.840 -0.714 0.000 0.775 330 L CB 0.023 41.554 42.059 -0.880 0.000 0.913 330 L HN 0.097 nan 8.230 nan 0.000 0.440 331 F N -0.995 118.880 119.950 -0.125 0.000 2.708 331 F HA 0.273 4.795 4.527 -0.009 0.000 0.344 331 F C -1.745 173.953 175.800 -0.170 0.000 1.447 331 F CA -1.286 56.648 58.000 -0.110 0.000 1.140 331 F CB 0.567 39.534 39.000 -0.055 0.000 1.657 331 F HN -0.192 nan 8.300 nan 0.000 0.598 332 P HA -0.071 nan 4.420 nan 0.000 0.230 332 P C 0.392 177.654 177.300 -0.064 0.000 1.158 332 P CA 1.165 64.029 63.100 -0.392 0.000 0.769 332 P CB 0.448 31.909 31.700 -0.399 0.000 0.807 333 N N -0.453 118.262 118.700 0.025 0.000 2.205 333 N HA 0.037 4.772 4.740 -0.009 0.000 0.201 333 N C 0.156 175.707 175.510 0.068 0.000 1.128 333 N CA 0.444 53.531 53.050 0.061 0.000 0.867 333 N CB 0.411 38.930 38.487 0.052 0.000 0.996 333 N HN 0.215 nan 8.380 nan 0.000 0.503 334 T N -0.325 114.271 114.554 0.070 0.000 2.756 334 T HA 0.516 4.861 4.350 -0.009 0.000 0.290 334 T C 0.526 175.242 174.700 0.026 0.000 0.985 334 T CA -0.999 61.103 62.100 0.003 0.000 0.955 334 T CB 0.889 69.737 68.868 -0.034 0.000 0.930 334 T HN -0.020 nan 8.240 nan 0.000 0.451 335 M N 3.108 122.688 119.600 -0.035 0.000 2.250 335 M HA 0.472 4.947 4.480 -0.009 0.000 0.325 335 M C -0.854 175.495 176.300 0.082 0.000 1.084 335 M CA -0.041 55.288 55.300 0.048 0.000 1.161 335 M CB -0.290 32.326 32.600 0.027 0.000 1.481 335 M HN 0.515 nan 8.290 nan 0.000 0.449 336 L N 2.722 124.032 121.223 0.144 0.000 2.307 336 L HA 0.662 4.996 4.340 -0.009 0.000 0.284 336 L C -1.229 175.755 176.870 0.190 0.000 1.023 336 L CA -0.203 54.724 54.840 0.146 0.000 0.810 336 L CB 1.184 43.327 42.059 0.139 0.000 1.231 336 L HN 0.809 nan 8.230 nan 0.000 0.423 337 F N 2.866 122.819 119.950 0.005 0.000 2.557 337 F HA 0.662 5.184 4.527 -0.009 0.000 0.316 337 F C -0.271 175.493 175.800 -0.060 0.000 1.141 337 F CA -0.689 57.310 58.000 -0.003 0.000 0.922 337 F CB 1.434 40.468 39.000 0.057 0.000 1.194 337 F HN 0.426 nan 8.300 nan 0.000 0.443 338 A N 3.776 126.209 122.820 -0.645 0.000 2.343 338 A HA 0.423 4.738 4.320 -0.009 0.000 0.305 338 A C 0.655 177.843 177.584 -0.660 0.000 1.308 338 A CA 0.223 51.917 52.037 -0.572 0.000 0.949 338 A CB -0.056 18.517 19.000 -0.712 0.000 1.148 338 A HN 0.946 nan 8.150 nan 0.000 0.545 339 S N 1.463 117.086 115.700 -0.127 0.000 2.501 339 S HA 0.123 4.588 4.470 -0.009 0.000 0.220 339 S C 0.454 174.838 174.600 -0.360 0.000 0.997 339 S CA 0.598 58.833 58.200 0.058 0.000 0.919 339 S CB 0.030 63.365 63.200 0.225 0.000 0.778 339 S HN 0.816 nan 8.310 nan 0.000 0.523 340 E N -0.217 119.564 120.200 -0.698 0.000 2.343 340 E HA 0.620 4.964 4.350 -0.009 0.000 0.286 340 E C -1.744 174.359 176.600 -0.828 0.000 0.915 340 E CA -0.586 55.270 56.400 -0.908 0.000 0.784 340 E CB 1.744 30.569 29.700 -1.458 0.000 1.251 340 E HN 0.306 nan 8.360 nan 0.000 0.407 341 A N 2.357 124.721 122.820 -0.760 0.000 2.454 341 A HA 0.907 5.222 4.320 -0.009 0.000 0.302 341 A C -0.990 176.366 177.584 -0.380 0.000 1.079 341 A CA -0.403 51.251 52.037 -0.638 0.000 0.731 341 A CB 1.097 19.512 19.000 -0.976 0.000 1.299 341 A HN 1.010 nan 8.150 nan 0.000 0.413 342 C N -0.280 118.795 119.300 -0.375 0.000 3.283 342 C HA 0.701 5.156 4.460 -0.009 0.000 0.359 342 C C -0.802 174.028 174.990 -0.267 0.000 1.160 342 C CA -0.523 58.384 59.018 -0.186 0.000 1.232 342 C CB 0.528 28.243 27.740 -0.042 0.000 1.571 342 C HN 1.546 nan 8.230 nan 0.000 0.522 343 V N 1.822 121.711 119.914 -0.042 0.000 2.364 343 V HA 0.814 4.929 4.120 -0.009 0.000 0.272 343 V C 0.888 176.923 176.094 -0.097 0.000 1.036 343 V CA 0.810 63.061 62.300 -0.081 0.000 0.880 343 V CB 0.371 32.194 31.823 0.001 0.000 0.991 343 V HN 1.531 nan 8.190 nan 0.000 0.460 344 G N 4.038 112.771 108.800 -0.112 0.000 2.468 344 G HA2 0.369 4.324 3.960 -0.009 0.000 0.264 344 G HA3 0.369 4.324 3.960 -0.009 0.000 0.264 344 G C 0.361 175.146 174.900 -0.192 0.000 1.460 344 G CA -0.001 45.051 45.100 -0.079 0.000 1.060 344 G HN 1.165 nan 8.290 nan 0.000 0.543 345 S N -1.194 114.312 115.700 -0.323 0.000 2.562 345 S HA 0.149 4.614 4.470 -0.009 0.000 0.281 345 S C 0.784 175.149 174.600 -0.391 0.000 1.333 345 S CA -0.341 57.615 58.200 -0.406 0.000 1.052 345 S CB 1.563 64.479 63.200 -0.475 0.000 0.884 345 S HN 0.526 nan 8.310 nan 0.000 0.506 346 K N 1.019 121.125 120.400 -0.492 0.000 2.611 346 K HA 0.172 4.487 4.320 -0.009 0.000 0.193 346 K C -0.678 175.645 176.600 -0.461 0.000 1.026 346 K CA -0.050 55.916 56.287 -0.536 0.000 1.063 346 K CB -1.147 30.801 32.500 -0.919 0.000 0.839 346 K HN 0.672 nan 8.250 nan 0.000 0.505 347 F N -0.905 118.786 119.950 -0.431 0.000 2.972 347 F HA -0.250 4.272 4.527 -0.008 0.000 0.298 347 F C 0.116 175.966 175.800 0.083 0.000 0.841 347 F CA 1.293 59.241 58.000 -0.087 0.000 1.302 347 F CB -1.583 37.474 39.000 0.096 0.000 1.364 347 F HN 0.474 nan 8.300 nan 0.000 0.530 348 W N -2.514 118.842 121.300 0.092 0.000 0.484 348 W HA 0.229 4.883 4.660 -0.009 0.000 0.131 348 W C -0.259 176.274 176.519 0.023 0.000 0.590 348 W CA 0.268 57.653 57.345 0.067 0.000 0.239 348 W CB -0.284 29.230 29.460 0.090 0.000 0.657 348 W HN 0.029 nan 8.180 nan 0.000 0.323 349 E N 1.893 122.106 120.200 0.022 0.000 3.581 349 E HA -0.144 4.201 4.350 -0.009 0.000 0.182 349 E C 0.039 176.505 176.600 -0.223 0.000 1.356 349 E CA 1.029 57.237 56.400 -0.320 0.000 0.860 349 E CB -1.424 27.785 29.700 -0.819 0.000 1.089 349 E HN 0.475 nan 8.360 nan 0.000 0.400 350 Q N -0.064 119.636 119.800 -0.166 0.000 2.614 350 Q HA 0.212 4.547 4.340 -0.009 0.000 0.244 350 Q C 1.649 177.533 176.000 -0.192 0.000 1.097 350 Q CA 0.664 56.379 55.803 -0.146 0.000 0.986 350 Q CB 0.243 28.912 28.738 -0.115 0.000 1.308 350 Q HN 0.509 nan 8.270 nan 0.000 0.546 351 S N -1.143 114.454 115.700 -0.172 0.000 2.371 351 S HA 0.066 4.530 4.470 -0.009 0.000 0.221 351 S C 0.699 175.209 174.600 -0.151 0.000 1.036 351 S CA 0.161 58.273 58.200 -0.146 0.000 0.965 351 S CB 0.078 63.245 63.200 -0.054 0.000 0.845 351 S HN 0.340 nan 8.310 nan 0.000 0.475 352 V N 2.583 122.391 119.914 -0.176 0.000 2.465 352 V HA 0.514 4.629 4.120 -0.009 0.000 0.279 352 V C 0.096 176.098 176.094 -0.154 0.000 1.045 352 V CA -0.573 61.636 62.300 -0.150 0.000 0.938 352 V CB 0.952 32.686 31.823 -0.147 0.000 0.986 352 V HN 0.410 nan 8.190 nan 0.000 0.467 353 R N 4.535 124.940 120.500 -0.158 0.000 2.472 353 R HA 0.462 4.797 4.340 -0.009 0.000 0.294 353 R C -1.176 175.107 176.300 -0.027 0.000 1.243 353 R CA -0.630 55.344 56.100 -0.211 0.000 1.023 353 R CB 0.828 30.861 30.300 -0.445 0.000 1.157 353 R HN 0.735 nan 8.270 nan 0.000 0.530 354 L N 3.914 125.190 121.223 0.088 0.000 2.500 354 L HA 0.196 4.531 4.340 -0.009 0.000 0.272 354 L C 1.178 178.183 176.870 0.226 0.000 1.149 354 L CA 0.935 55.762 54.840 -0.022 0.000 0.897 354 L CB 1.037 42.733 42.059 -0.605 0.000 1.178 354 L HN 1.036 nan 8.230 nan 0.000 0.473 355 G N 2.113 111.026 108.800 0.188 0.000 2.171 355 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.238 355 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.238 355 G C 0.235 175.302 174.900 0.278 0.000 1.039 355 G CA 0.216 45.469 45.100 0.254 0.000 0.759 355 G HN 0.682 nan 8.290 nan 0.000 0.501 356 S N -0.205 115.613 115.700 0.196 0.000 2.448 356 S HA 0.339 4.804 4.470 -0.009 0.000 0.279 356 S C 1.248 175.958 174.600 0.184 0.000 1.195 356 S CA 0.292 58.577 58.200 0.143 0.000 1.051 356 S CB 0.233 63.422 63.200 -0.018 0.000 0.948 356 S HN 0.490 nan 8.310 nan 0.000 0.493 357 W N 4.489 125.811 121.300 0.036 0.000 2.381 357 W HA -0.145 4.510 4.660 -0.008 0.000 0.301 357 W C 1.186 177.699 176.519 -0.009 0.000 1.205 357 W CA 1.568 58.939 57.345 0.043 0.000 1.285 357 W CB -0.385 29.089 29.460 0.024 0.000 1.133 357 W HN 0.848 nan 8.180 nan 0.000 0.521 358 D N -0.228 120.196 120.400 0.039 0.000 2.154 358 D HA -0.256 4.379 4.640 -0.009 0.000 0.190 358 D C 2.289 178.509 176.300 -0.134 0.000 1.003 358 D CA 2.509 56.485 54.000 -0.039 0.000 0.849 358 D CB -0.129 40.671 40.800 -0.000 0.000 0.942 358 D HN 0.072 nan 8.370 nan 0.000 0.446 359 R N -0.492 119.936 120.500 -0.120 0.000 2.092 359 R HA 0.030 4.364 4.340 -0.009 0.000 0.231 359 R C 2.495 178.687 176.300 -0.180 0.000 1.119 359 R CA 0.995 57.039 56.100 -0.093 0.000 0.970 359 R CB -0.477 29.784 30.300 -0.066 0.000 0.864 359 R HN 0.194 nan 8.270 nan 0.000 0.440 360 G N 1.537 110.097 108.800 -0.401 0.000 2.513 360 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.219 360 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.219 360 G C 1.463 175.613 174.900 -1.250 0.000 1.160 360 G CA 1.048 45.613 45.100 -0.893 0.000 0.767 360 G HN 0.163 nan 8.290 nan 0.000 0.571 361 M N -0.401 118.636 119.600 -0.938 0.000 2.175 361 M HA -0.062 4.412 4.480 -0.009 0.000 0.264 361 M C 2.715 178.956 176.300 -0.098 0.000 1.063 361 M CA 1.284 56.306 55.300 -0.463 0.000 1.119 361 M CB -0.432 32.046 32.600 -0.204 0.000 1.377 361 M HN 0.280 nan 8.290 nan 0.000 0.415 362 Q N -0.531 119.246 119.800 -0.037 0.000 2.079 362 Q HA -0.162 4.172 4.340 -0.009 0.000 0.200 362 Q C 1.830 177.902 176.000 0.120 0.000 0.974 362 Q CA 1.576 57.443 55.803 0.107 0.000 0.840 362 Q CB -0.138 28.666 28.738 0.110 0.000 0.898 362 Q HN 0.420 nan 8.270 nan 0.000 0.430 363 Y N 0.434 120.696 120.300 -0.064 0.000 2.081 363 Y HA -0.313 4.232 4.550 -0.008 0.000 0.280 363 Y C 2.796 178.568 175.900 -0.213 0.000 1.163 363 Y CA 1.773 59.830 58.100 -0.071 0.000 1.135 363 Y CB -0.561 37.873 38.460 -0.043 0.000 0.970 363 Y HN 0.196 nan 8.280 nan 0.000 0.498 364 S N -1.463 114.283 115.700 0.077 0.000 2.371 364 S HA -0.225 4.240 4.470 -0.009 0.000 0.224 364 S C 1.978 176.604 174.600 0.044 0.000 1.029 364 S CA 1.290 59.547 58.200 0.095 0.000 0.978 364 S CB -1.006 62.491 63.200 0.495 0.000 0.833 364 S HN 0.658 nan 8.310 nan 0.000 0.466 365 H N 1.190 120.277 119.070 0.027 0.000 2.456 365 H HA -0.047 4.504 4.556 -0.009 0.000 0.296 365 H C 2.275 177.597 175.328 -0.010 0.000 1.079 365 H CA 1.433 57.500 56.048 0.033 0.000 1.322 365 H CB -0.136 29.661 29.762 0.059 0.000 1.388 365 H HN 0.554 nan 8.280 nan 0.000 0.538 366 S N 0.304 115.886 115.700 -0.197 0.000 2.345 366 S HA -0.069 4.395 4.470 -0.009 0.000 0.219 366 S C 2.298 176.708 174.600 -0.316 0.000 1.031 366 S CA 0.947 59.025 58.200 -0.203 0.000 0.984 366 S CB -0.330 62.898 63.200 0.047 0.000 0.874 366 S HN 0.469 nan 8.310 nan 0.000 0.451 367 I N 1.194 121.377 120.570 -0.645 0.000 2.361 367 I HA -0.148 4.017 4.170 -0.009 0.000 0.251 367 I C 2.186 177.951 176.117 -0.585 0.000 1.133 367 I CA 1.175 61.857 61.300 -1.030 0.000 1.413 367 I CB -0.384 36.629 38.000 -1.646 0.000 1.073 367 I HN 0.374 nan 8.210 nan 0.000 0.424 368 I N 0.257 120.611 120.570 -0.360 0.000 2.233 368 I HA -0.218 3.947 4.170 -0.009 0.000 0.243 368 I C 2.548 178.597 176.117 -0.114 0.000 1.093 368 I CA 1.392 62.628 61.300 -0.107 0.000 1.380 368 I CB -0.504 37.548 38.000 0.087 0.000 1.067 368 I HN 0.183 nan 8.210 nan 0.000 0.413 369 T N 0.665 115.132 114.554 -0.145 0.000 2.720 369 T HA -0.177 4.168 4.350 -0.009 0.000 0.268 369 T C 1.700 176.389 174.700 -0.018 0.000 1.037 369 T CA 1.444 63.500 62.100 -0.073 0.000 1.144 369 T CB -0.491 68.295 68.868 -0.137 0.000 0.864 369 T HN 0.350 nan 8.240 nan 0.000 0.444 370 N N 0.958 119.616 118.700 -0.069 0.000 2.137 370 N HA -0.063 4.671 4.740 -0.009 0.000 0.190 370 N C 1.878 177.359 175.510 -0.049 0.000 1.017 370 N CA 1.028 54.069 53.050 -0.015 0.000 0.859 370 N CB -0.285 38.240 38.487 0.065 0.000 1.002 370 N HN 0.343 nan 8.380 nan 0.000 0.428 371 L N 1.021 122.179 121.223 -0.108 0.000 2.093 371 L HA -0.092 4.243 4.340 -0.009 0.000 0.208 371 L C 2.242 178.982 176.870 -0.216 0.000 1.085 371 L CA 0.634 55.405 54.840 -0.115 0.000 0.755 371 L CB -0.202 41.819 42.059 -0.062 0.000 0.904 371 L HN 0.183 nan 8.230 nan 0.000 0.435 372 L N -1.663 119.405 121.223 -0.258 0.000 2.291 372 L HA -0.176 4.158 4.340 -0.009 0.000 0.214 372 L C 0.608 176.991 176.870 -0.811 0.000 1.120 372 L CA 0.963 55.498 54.840 -0.508 0.000 0.799 372 L CB -0.074 41.701 42.059 -0.474 0.000 0.925 372 L HN 0.261 nan 8.230 nan 0.000 0.446 373 Y N -0.887 119.169 120.300 -0.406 0.000 2.685 373 Y HA 0.220 4.765 4.550 -0.009 0.000 0.339 373 Y C 0.388 176.074 175.900 -0.357 0.000 0.961 373 Y CA -0.556 57.243 58.100 -0.501 0.000 1.330 373 Y CB -0.223 38.137 38.460 -0.168 0.000 1.269 373 Y HN 0.150 nan 8.280 nan 0.000 0.566 374 H N -3.351 115.676 119.070 -0.072 0.000 3.844 374 H HA -0.153 4.398 4.556 -0.009 0.000 0.156 374 H C 0.280 175.583 175.328 -0.041 0.000 0.843 374 H CA 0.514 56.483 56.048 -0.132 0.000 1.249 374 H CB -1.512 28.047 29.762 -0.340 0.000 0.886 374 H HN 0.112 nan 8.280 nan 0.000 0.444 375 V N 3.239 123.185 119.914 0.053 0.000 2.673 375 V HA 0.002 4.117 4.120 -0.009 0.000 0.303 375 V C 2.091 178.186 176.094 0.002 0.000 1.046 375 V CA 0.933 63.253 62.300 0.033 0.000 1.126 375 V CB 1.404 33.229 31.823 0.003 0.000 0.934 375 V HN 0.373 nan 8.190 nan 0.000 0.487 376 V N 1.389 121.318 119.914 0.025 0.000 3.650 376 V HA 0.620 4.734 4.120 -0.009 0.000 0.271 376 V C 0.725 176.755 176.094 -0.106 0.000 1.281 376 V CA 0.902 63.218 62.300 0.027 0.000 1.120 376 V CB -0.204 31.703 31.823 0.139 0.000 0.856 376 V HN 0.973 nan 8.190 nan 0.000 0.443 377 G N -1.493 107.120 108.800 -0.312 0.000 2.646 377 G HA2 0.492 4.447 3.960 -0.009 0.000 0.291 377 G HA3 0.492 4.447 3.960 -0.009 0.000 0.291 377 G C -2.651 171.699 174.900 -0.917 0.000 1.445 377 G CA -0.673 44.021 45.100 -0.676 0.000 0.814 377 G HN 0.237 nan 8.290 nan 0.000 0.495 378 W N 0.944 121.541 121.300 -1.172 0.000 3.216 378 W HA 0.577 5.231 4.660 -0.009 0.000 0.335 378 W C -0.754 175.434 176.519 -0.553 0.000 1.077 378 W CA -0.346 56.492 57.345 -0.844 0.000 1.252 378 W CB 2.288 31.344 29.460 -0.673 0.000 1.312 378 W HN 0.541 nan 8.180 nan 0.000 0.446 379 T N 4.035 118.229 114.554 -0.600 0.000 2.791 379 T HA 0.107 4.452 4.350 -0.009 0.000 0.288 379 T C -0.616 173.822 174.700 -0.438 0.000 0.999 379 T CA -0.488 61.414 62.100 -0.329 0.000 0.952 379 T CB 1.171 69.969 68.868 -0.117 0.000 0.938 379 T HN 0.272 nan 8.240 nan 0.000 0.444 380 D N 1.541 121.859 120.400 -0.137 0.000 2.423 380 D HA 0.043 4.678 4.640 -0.009 0.000 0.238 380 D C 0.627 176.979 176.300 0.086 0.000 1.142 380 D CA -0.322 53.695 54.000 0.029 0.000 0.884 380 D CB 0.798 41.800 40.800 0.337 0.000 1.199 380 D HN 0.544 nan 8.370 nan 0.000 0.438 381 W N 2.119 123.342 121.300 -0.127 0.000 1.544 381 W HA -0.102 4.553 4.660 -0.008 0.000 0.413 381 W C 0.876 177.328 176.519 -0.112 0.000 1.882 381 W CA -0.619 56.647 57.345 -0.132 0.000 2.067 381 W CB 0.035 29.389 29.460 -0.176 0.000 1.762 381 W HN 0.294 nan 8.180 nan 0.000 0.890 382 N N 2.364 120.974 118.700 -0.149 0.000 2.301 382 N HA -0.135 4.600 4.740 -0.009 0.000 0.267 382 N C 0.888 176.343 175.510 -0.091 0.000 1.304 382 N CA 0.558 53.394 53.050 -0.357 0.000 0.851 382 N CB 0.559 38.572 38.487 -0.790 0.000 1.070 382 N HN 0.345 nan 8.380 nan 0.000 0.483 383 L N 1.297 122.506 121.223 -0.025 0.000 2.081 383 L HA -0.159 4.176 4.340 -0.009 0.000 0.212 383 L C 1.100 178.051 176.870 0.135 0.000 1.080 383 L CA 1.166 56.026 54.840 0.034 0.000 0.754 383 L CB -0.193 41.874 42.059 0.013 0.000 0.893 383 L HN 0.581 nan 8.230 nan 0.000 0.433 384 A N -0.864 121.967 122.820 0.019 0.000 2.549 384 A HA 0.767 5.082 4.320 -0.009 0.000 0.297 384 A C -1.147 176.394 177.584 -0.072 0.000 1.061 384 A CA -0.455 51.581 52.037 -0.002 0.000 0.690 384 A CB 1.617 20.613 19.000 -0.008 0.000 1.287 384 A HN 0.016 nan 8.150 nan 0.000 0.402 385 L N 1.200 122.386 121.223 -0.061 0.000 2.409 385 L HA 0.439 4.774 4.340 -0.009 0.000 0.255 385 L C -0.133 176.717 176.870 -0.034 0.000 1.027 385 L CA -1.211 53.592 54.840 -0.061 0.000 0.834 385 L CB 2.433 44.435 42.059 -0.095 0.000 1.426 385 L HN 1.017 nan 8.230 nan 0.000 0.411 386 N N 0.492 119.179 118.700 -0.022 0.000 2.327 386 N HA 0.239 4.974 4.740 -0.009 0.000 0.257 386 N C -2.333 173.143 175.510 -0.057 0.000 1.281 386 N CA -1.359 51.675 53.050 -0.026 0.000 0.942 386 N CB -0.245 38.233 38.487 -0.016 0.000 1.199 386 N HN 0.198 nan 8.380 nan 0.000 0.532 387 P HA -0.062 nan 4.420 nan 0.000 0.226 387 P C 0.612 177.811 177.300 -0.168 0.000 1.153 387 P CA 1.093 64.139 63.100 -0.091 0.000 0.777 387 P CB 0.154 31.822 31.700 -0.052 0.000 0.794 388 E N -0.746 119.328 120.200 -0.209 0.000 2.478 388 E HA 0.065 4.410 4.350 -0.009 0.000 0.194 388 E C 0.869 177.068 176.600 -0.668 0.000 1.045 388 E CA 0.467 56.632 56.400 -0.391 0.000 0.868 388 E CB -0.354 29.169 29.700 -0.295 0.000 0.885 388 E HN 0.149 nan 8.360 nan 0.000 0.505 389 G N 0.412 109.000 108.800 -0.354 0.000 2.132 389 G HA2 -0.218 3.736 3.960 -0.009 0.000 0.228 389 G HA3 -0.218 3.736 3.960 -0.009 0.000 0.228 389 G C 0.282 175.250 174.900 0.112 0.000 1.000 389 G CA 0.190 45.165 45.100 -0.208 0.000 0.693 389 G HN 0.543 nan 8.290 nan 0.000 0.515 390 G N -0.724 108.129 108.800 0.089 0.000 3.262 390 G HA2 0.864 4.819 3.960 -0.009 0.000 0.229 390 G HA3 0.864 4.819 3.960 -0.009 0.000 0.229 390 G C -2.970 172.017 174.900 0.146 0.000 1.280 390 G CA -0.569 44.686 45.100 0.259 0.000 0.951 390 G HN 0.224 nan 8.290 nan 0.000 0.589 391 P HA 0.162 nan 4.420 nan 0.000 0.280 391 P C -1.075 176.292 177.300 0.111 0.000 1.244 391 P CA -0.244 62.936 63.100 0.133 0.000 0.784 391 P CB 1.322 33.075 31.700 0.089 0.000 0.913 392 N N 3.055 121.763 118.700 0.014 0.000 2.284 392 N HA 0.110 4.845 4.740 -0.009 0.000 0.300 392 N C 1.032 176.430 175.510 -0.188 0.000 1.047 392 N CA -0.756 52.105 53.050 -0.315 0.000 0.821 392 N CB 1.227 39.297 38.487 -0.695 0.000 1.337 392 N HN 0.524 nan 8.380 nan 0.000 0.482 393 W N 3.859 125.005 121.300 -0.256 0.000 2.699 393 W HA 0.110 4.765 4.660 -0.009 0.000 0.249 393 W C -0.018 176.398 176.519 -0.171 0.000 1.280 393 W CA 0.138 57.386 57.345 -0.163 0.000 1.345 393 W CB -0.332 29.056 29.460 -0.119 0.000 1.128 393 W HN 0.272 nan 8.180 nan 0.000 0.642 394 V N 1.373 120.709 119.914 -0.964 0.000 3.451 394 V HA 0.306 4.421 4.120 -0.009 0.000 0.288 394 V C 1.302 176.975 176.094 -0.701 0.000 1.502 394 V CA 0.419 62.095 62.300 -1.040 0.000 1.026 394 V CB -0.350 30.585 31.823 -1.481 0.000 0.840 394 V HN 0.181 nan 8.190 nan 0.000 0.437 395 R N 0.633 120.651 120.500 -0.802 0.000 3.686 395 R HA -0.134 4.201 4.340 -0.009 0.000 0.474 395 R C 0.530 176.002 176.300 -1.380 0.000 0.959 395 R CA 0.872 56.307 56.100 -1.108 0.000 1.229 395 R CB -2.022 27.931 30.300 -0.579 0.000 1.907 395 R HN 0.630 nan 8.270 nan 0.000 0.511 396 N N 1.652 119.788 118.700 -0.941 0.000 2.411 396 N HA -0.053 4.682 4.740 -0.009 0.000 0.265 396 N C -0.915 174.270 175.510 -0.540 0.000 1.266 396 N CA 0.935 53.646 53.050 -0.566 0.000 0.889 396 N CB 0.220 38.396 38.487 -0.519 0.000 1.069 396 N HN 0.155 nan 8.380 nan 0.000 0.476 397 F N 3.174 123.099 119.950 -0.041 0.000 2.426 397 F HA 0.354 4.877 4.527 -0.008 0.000 0.348 397 F C 0.484 176.279 175.800 -0.008 0.000 1.124 397 F CA -0.993 56.991 58.000 -0.027 0.000 1.008 397 F CB 1.562 40.513 39.000 -0.081 0.000 1.139 397 F HN 0.203 nan 8.300 nan 0.000 0.452 398 V N -0.794 119.305 119.914 0.309 0.000 3.167 398 V HA 0.607 4.721 4.120 -0.009 0.000 0.310 398 V C -1.197 174.904 176.094 0.012 0.000 1.207 398 V CA -0.847 61.520 62.300 0.111 0.000 1.059 398 V CB 2.033 33.924 31.823 0.113 0.000 1.079 398 V HN 0.488 nan 8.190 nan 0.000 0.446 399 D N -0.159 120.225 120.400 -0.026 0.000 2.487 399 D HA 0.756 5.391 4.640 -0.009 0.000 0.262 399 D C -0.653 175.619 176.300 -0.046 0.000 1.130 399 D CA 0.066 54.037 54.000 -0.049 0.000 1.038 399 D CB 2.182 42.951 40.800 -0.051 0.000 1.142 399 D HN 0.917 nan 8.370 nan 0.000 0.575 400 S N -0.914 114.761 115.700 -0.041 0.000 2.550 400 S HA 0.466 4.931 4.470 -0.009 0.000 0.270 400 S C -2.338 172.268 174.600 0.009 0.000 1.145 400 S CA -1.176 57.016 58.200 -0.014 0.000 0.852 400 S CB 1.709 64.880 63.200 -0.049 0.000 1.119 400 S HN 0.101 nan 8.310 nan 0.000 0.465 401 P HA 0.186 nan 4.420 nan 0.000 0.220 401 P C -0.300 177.063 177.300 0.106 0.000 1.148 401 P CA 0.944 64.105 63.100 0.102 0.000 0.803 401 P CB 0.094 31.960 31.700 0.276 0.000 0.782 402 I N 0.169 120.798 120.570 0.097 0.000 2.418 402 I HA 0.223 4.388 4.170 -0.009 0.000 0.287 402 I C -0.496 175.637 176.117 0.027 0.000 1.008 402 I CA -0.947 60.364 61.300 0.018 0.000 1.104 402 I CB 2.083 40.038 38.000 -0.074 0.000 1.264 402 I HN -0.262 nan 8.210 nan 0.000 0.438 403 I N 7.152 127.760 120.570 0.064 0.000 2.321 403 I HA 0.311 4.476 4.170 -0.009 0.000 0.291 403 I C 0.160 176.294 176.117 0.027 0.000 0.998 403 I CA -0.730 60.605 61.300 0.059 0.000 1.227 403 I CB 1.630 39.696 38.000 0.109 0.000 1.368 403 I HN 0.112 nan 8.210 nan 0.000 0.466 404 V N 5.817 125.725 119.914 -0.009 0.000 2.407 404 V HA 0.237 4.351 4.120 -0.009 0.000 0.278 404 V C 0.111 176.184 176.094 -0.036 0.000 1.037 404 V CA -0.453 61.831 62.300 -0.026 0.000 0.900 404 V CB 1.712 33.518 31.823 -0.028 0.000 0.983 404 V HN 0.603 nan 8.190 nan 0.000 0.459 405 D N 4.649 124.999 120.400 -0.083 0.000 2.493 405 D HA 0.346 4.981 4.640 -0.009 0.000 0.235 405 D C 0.988 177.280 176.300 -0.013 0.000 1.117 405 D CA -0.200 53.779 54.000 -0.035 0.000 0.930 405 D CB 1.068 41.849 40.800 -0.031 0.000 1.010 405 D HN 0.457 nan 8.370 nan 0.000 0.514 406 I N 1.195 121.767 120.570 0.004 0.000 2.394 406 I HA -0.238 3.926 4.170 -0.009 0.000 0.251 406 I C 2.422 178.546 176.117 0.013 0.000 1.136 406 I CA 1.162 62.468 61.300 0.010 0.000 1.425 406 I CB -0.054 37.952 38.000 0.011 0.000 1.079 406 I HN 0.369 nan 8.210 nan 0.000 0.425 407 T N -1.582 112.982 114.554 0.017 0.000 2.951 407 T HA -0.091 4.254 4.350 -0.009 0.000 0.268 407 T C 1.546 176.257 174.700 0.018 0.000 1.073 407 T CA 0.737 62.849 62.100 0.020 0.000 1.134 407 T CB -0.217 68.666 68.868 0.026 0.000 0.884 407 T HN 0.331 nan 8.240 nan 0.000 0.479 408 K N 1.006 121.416 120.400 0.017 0.000 2.410 408 K HA 0.146 4.461 4.320 -0.009 0.000 0.200 408 K C 0.353 176.949 176.600 -0.007 0.000 1.023 408 K CA 0.296 56.590 56.287 0.012 0.000 1.149 408 K CB 0.049 32.567 32.500 0.030 0.000 0.859 408 K HN 0.204 nan 8.250 nan 0.000 0.514 409 D N 2.378 122.778 120.400 -0.001 0.000 2.739 409 D HA -0.174 4.460 4.640 -0.009 0.000 0.230 409 D C -0.259 176.033 176.300 -0.014 0.000 1.167 409 D CA 1.342 55.345 54.000 0.005 0.000 0.640 409 D CB -0.657 40.149 40.800 0.011 0.000 1.045 409 D HN 0.475 nan 8.370 nan 0.000 0.421 410 T N -2.162 112.352 114.554 -0.066 0.000 2.938 410 T HA 0.757 5.102 4.350 -0.009 0.000 0.285 410 T C -0.132 174.457 174.700 -0.184 0.000 1.028 410 T CA -0.686 61.303 62.100 -0.186 0.000 1.005 410 T CB 1.509 70.233 68.868 -0.240 0.000 1.157 410 T HN 0.379 nan 8.240 nan 0.000 0.550 411 F N -1.263 118.452 119.950 -0.392 0.000 2.608 411 F HA 0.694 5.216 4.527 -0.008 0.000 0.309 411 F C -1.914 173.601 175.800 -0.475 0.000 1.103 411 F CA -1.780 55.938 58.000 -0.471 0.000 0.954 411 F CB 0.945 39.788 39.000 -0.261 0.000 1.267 411 F HN 0.600 nan 8.300 nan 0.000 0.444 412 Y N 1.567 121.947 120.300 0.133 0.000 2.328 412 Y HA 0.503 5.047 4.550 -0.009 0.000 0.337 412 Y C -0.133 175.791 175.900 0.041 0.000 1.008 412 Y CA -0.990 57.145 58.100 0.059 0.000 1.129 412 Y CB 1.610 40.093 38.460 0.039 0.000 1.185 412 Y HN 0.459 nan 8.280 nan 0.000 0.476 413 K N 4.034 124.505 120.400 0.118 0.000 2.285 413 K HA 0.183 4.497 4.320 -0.009 0.000 0.286 413 K C -0.201 176.510 176.600 0.185 0.000 1.072 413 K CA -0.529 55.717 56.287 -0.068 0.000 0.913 413 K CB 0.717 32.941 32.500 -0.460 0.000 1.067 413 K HN 0.568 nan 8.250 nan 0.000 0.479 414 Q N 2.739 122.642 119.800 0.171 0.000 2.256 414 Q HA 0.103 4.438 4.340 -0.009 0.000 0.232 414 Q C -1.647 174.580 176.000 0.379 0.000 0.965 414 Q CA -1.897 54.042 55.803 0.227 0.000 0.908 414 Q CB 0.613 29.418 28.738 0.112 0.000 1.209 414 Q HN 0.288 nan 8.270 nan 0.000 0.489 415 P HA -0.250 nan 4.420 nan 0.000 0.217 415 P C 1.279 178.795 177.300 0.361 0.000 1.162 415 P CA 1.878 65.266 63.100 0.481 0.000 0.901 415 P CB -0.000 31.917 31.700 0.361 0.000 0.793 416 M N -2.673 116.962 119.600 0.059 0.000 2.103 416 M HA -0.250 4.225 4.480 -0.009 0.000 0.255 416 M C 2.095 178.373 176.300 -0.037 0.000 1.074 416 M CA 2.026 57.224 55.300 -0.171 0.000 1.090 416 M CB -1.155 31.162 32.600 -0.471 0.000 1.325 416 M HN -0.087 nan 8.290 nan 0.000 0.403 417 F N 0.072 119.955 119.950 -0.111 0.000 2.154 417 F HA -0.275 4.248 4.527 -0.008 0.000 0.301 417 F C 1.765 177.418 175.800 -0.245 0.000 1.087 417 F CA 1.678 59.548 58.000 -0.217 0.000 1.274 417 F CB -0.314 38.429 39.000 -0.429 0.000 1.009 417 F HN 0.053 nan 8.300 nan 0.000 0.485 418 Y N -1.397 119.055 120.300 0.253 0.000 2.420 418 Y HA -0.068 4.476 4.550 -0.009 0.000 0.292 418 Y C 2.585 178.597 175.900 0.187 0.000 1.119 418 Y CA 1.284 59.493 58.100 0.182 0.000 1.229 418 Y CB -0.705 37.940 38.460 0.308 0.000 1.026 418 Y HN 0.154 nan 8.280 nan 0.000 0.554 419 H N -0.648 118.563 119.070 0.234 0.000 2.436 419 H HA -0.070 4.481 4.556 -0.009 0.000 0.294 419 H C 2.201 177.689 175.328 0.266 0.000 1.048 419 H CA 1.063 57.253 56.048 0.236 0.000 1.353 419 H CB -0.016 29.799 29.762 0.088 0.000 1.414 419 H HN 0.335 nan 8.280 nan 0.000 0.536 420 L N 0.199 121.566 121.223 0.240 0.000 2.012 420 L HA -0.138 4.196 4.340 -0.009 0.000 0.210 420 L C 2.765 179.649 176.870 0.023 0.000 1.073 420 L CA 1.346 56.277 54.840 0.151 0.000 0.748 420 L CB -0.524 41.603 42.059 0.112 0.000 0.891 420 L HN 0.302 nan 8.230 nan 0.000 0.431 421 G N -2.243 106.450 108.800 -0.177 0.000 2.443 421 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.219 421 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.219 421 G C 1.355 176.047 174.900 -0.346 0.000 1.131 421 G CA 0.270 45.144 45.100 -0.377 0.000 0.775 421 G HN 0.427 nan 8.290 nan 0.000 0.547 422 H N -0.600 118.370 119.070 -0.166 0.000 2.456 422 H HA -0.016 4.535 4.556 -0.009 0.000 0.296 422 H C 1.987 177.061 175.328 -0.423 0.000 1.079 422 H CA 1.178 57.091 56.048 -0.225 0.000 1.322 422 H CB 0.080 29.665 29.762 -0.295 0.000 1.388 422 H HN 0.469 nan 8.280 nan 0.000 0.538 423 F N 0.336 120.141 119.950 -0.242 0.000 2.222 423 F HA -0.075 4.446 4.527 -0.009 0.000 0.285 423 F C 2.842 178.143 175.800 -0.833 0.000 1.068 423 F CA 0.691 58.370 58.000 -0.534 0.000 1.265 423 F CB -0.745 37.777 39.000 -0.797 0.000 1.087 423 F HN -0.008 nan 8.300 nan 0.000 0.511 424 S N 0.613 115.867 115.700 -0.743 0.000 2.380 424 S HA -0.332 4.133 4.470 -0.009 0.000 0.229 424 S C 1.933 176.253 174.600 -0.467 0.000 1.043 424 S CA 1.801 59.642 58.200 -0.598 0.000 1.038 424 S CB -0.790 62.315 63.200 -0.159 0.000 0.872 424 S HN 0.355 nan 8.310 nan 0.000 0.456 425 K N 0.393 120.369 120.400 -0.706 0.000 2.211 425 K HA 0.079 4.393 4.320 -0.009 0.000 0.203 425 K C 0.617 176.624 176.600 -0.988 0.000 1.050 425 K CA 1.055 56.724 56.287 -1.029 0.000 0.945 425 K CB -0.086 31.404 32.500 -1.684 0.000 0.732 425 K HN 0.556 nan 8.250 nan 0.000 0.451 426 F N -0.311 119.469 119.950 -0.283 0.000 2.729 426 F HA 0.316 4.838 4.527 -0.009 0.000 0.315 426 F C -0.082 175.640 175.800 -0.130 0.000 1.102 426 F CA -0.647 57.248 58.000 -0.176 0.000 1.204 426 F CB 0.991 39.881 39.000 -0.184 0.000 1.052 426 F HN -0.194 nan 8.300 nan 0.000 0.551 427 I N 2.891 123.430 120.570 -0.051 0.000 2.698 427 I HA 0.247 4.412 4.170 -0.009 0.000 0.276 427 I C -2.409 173.684 176.117 -0.040 0.000 1.166 427 I CA -1.945 59.331 61.300 -0.040 0.000 1.101 427 I CB 0.772 38.846 38.000 0.123 0.000 1.305 427 I HN -0.217 nan 8.210 nan 0.000 0.526 428 P HA -0.014 nan 4.420 nan 0.000 0.274 428 P C -0.111 177.175 177.300 -0.025 0.000 1.264 428 P CA -0.197 62.850 63.100 -0.090 0.000 0.795 428 P CB 0.744 32.355 31.700 -0.148 0.000 1.064 429 E N -0.585 119.610 120.200 -0.009 0.000 2.417 429 E HA 0.247 4.592 4.350 -0.009 0.000 0.261 429 E C 1.002 177.597 176.600 -0.008 0.000 1.000 429 E CA 0.875 57.270 56.400 -0.009 0.000 0.919 429 E CB -0.817 28.867 29.700 -0.027 0.000 0.955 429 E HN 0.739 nan 8.360 nan 0.000 0.455 430 G N 3.064 111.869 108.800 0.009 0.000 2.238 430 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.217 430 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.217 430 G C 0.284 175.201 174.900 0.029 0.000 0.996 430 G CA -0.003 45.110 45.100 0.023 0.000 0.632 430 G HN 0.616 nan 8.290 nan 0.000 0.503 431 S N 0.340 116.046 115.700 0.011 0.000 2.553 431 S HA 0.322 4.786 4.470 -0.009 0.000 0.293 431 S C 0.272 174.912 174.600 0.066 0.000 1.296 431 S CA 0.961 59.177 58.200 0.027 0.000 1.046 431 S CB 1.262 64.466 63.200 0.007 0.000 0.810 431 S HN 0.769 nan 8.310 nan 0.000 0.505 432 Q N 1.849 121.698 119.800 0.081 0.000 2.331 432 Q HA 0.356 4.691 4.340 -0.009 0.000 0.267 432 Q C -0.337 175.734 176.000 0.119 0.000 1.006 432 Q CA -0.790 55.072 55.803 0.099 0.000 0.818 432 Q CB 0.973 29.764 28.738 0.089 0.000 1.276 432 Q HN 0.609 nan 8.270 nan 0.000 0.450 433 R N 2.786 123.372 120.500 0.143 0.000 2.543 433 R HA 0.394 4.728 4.340 -0.009 0.000 0.277 433 R C -0.621 175.837 176.300 0.264 0.000 1.074 433 R CA 0.151 56.337 56.100 0.143 0.000 1.076 433 R CB 0.638 30.982 30.300 0.073 0.000 0.993 433 R HN 0.562 nan 8.270 nan 0.000 0.459 434 V N 0.312 120.354 119.914 0.213 0.000 3.156 434 V HA 0.782 4.897 4.120 -0.009 0.000 0.310 434 V C 0.039 176.253 176.094 0.200 0.000 1.234 434 V CA -0.651 61.842 62.300 0.321 0.000 1.065 434 V CB 1.350 33.281 31.823 0.180 0.000 1.088 434 V HN 0.830 nan 8.190 nan 0.000 0.451 435 G N -0.212 108.748 108.800 0.266 0.000 2.537 435 G HA2 0.613 4.567 3.960 -0.009 0.000 0.273 435 G HA3 0.613 4.567 3.960 -0.009 0.000 0.273 435 G C -1.202 173.735 174.900 0.061 0.000 1.189 435 G CA -0.327 44.862 45.100 0.149 0.000 0.881 435 G HN 1.392 nan 8.290 nan 0.000 0.535 436 L N 1.170 122.401 121.223 0.014 0.000 2.752 436 L HA 0.369 4.704 4.340 -0.009 0.000 0.257 436 L C -0.358 176.508 176.870 -0.007 0.000 0.968 436 L CA -0.638 54.207 54.840 0.008 0.000 0.953 436 L CB 1.680 43.741 42.059 0.003 0.000 1.286 436 L HN 0.603 nan 8.230 nan 0.000 0.443 437 V N 2.115 122.031 119.914 0.003 0.000 2.427 437 V HA 0.974 5.089 4.120 -0.009 0.000 0.286 437 V C 0.629 176.724 176.094 0.001 0.000 1.034 437 V CA -0.256 62.045 62.300 0.003 0.000 0.893 437 V CB 1.228 33.059 31.823 0.014 0.000 0.982 437 V HN 0.920 nan 8.190 nan 0.000 0.452 438 A N 3.547 126.368 122.820 0.002 0.000 2.328 438 A HA 0.542 4.857 4.320 -0.009 0.000 0.284 438 A C 1.439 179.032 177.584 0.014 0.000 1.160 438 A CA 0.189 52.230 52.037 0.005 0.000 0.818 438 A CB 0.872 19.876 19.000 0.006 0.000 1.087 438 A HN 1.752 nan 8.150 nan 0.000 0.504 439 S N 1.584 117.297 115.700 0.020 0.000 2.462 439 S HA -0.103 4.362 4.470 -0.009 0.000 0.243 439 S C 0.554 175.171 174.600 0.028 0.000 1.003 439 S CA 1.561 59.780 58.200 0.032 0.000 0.970 439 S CB -0.635 62.594 63.200 0.047 0.000 0.762 439 S HN 1.274 nan 8.310 nan 0.000 0.510 440 Q N -1.818 117.996 119.800 0.022 0.000 2.848 440 Q HA 0.372 4.707 4.340 -0.009 0.000 0.288 440 Q C -1.560 174.450 176.000 0.018 0.000 0.907 440 Q CA -1.158 54.657 55.803 0.021 0.000 0.792 440 Q CB 0.374 29.126 28.738 0.023 0.000 1.534 440 Q HN 0.005 nan 8.270 nan 0.000 0.419 441 K N 1.135 121.546 120.400 0.018 0.000 2.489 441 K HA 0.109 4.424 4.320 -0.009 0.000 0.278 441 K C -0.682 175.927 176.600 0.015 0.000 1.000 441 K CA 1.216 57.513 56.287 0.017 0.000 1.012 441 K CB 0.071 32.581 32.500 0.018 0.000 0.903 441 K HN 0.787 nan 8.250 nan 0.000 0.485 442 N N 0.650 119.359 118.700 0.014 0.000 3.243 442 N HA 0.234 4.969 4.740 -0.009 0.000 0.280 442 N C -0.873 174.643 175.510 0.010 0.000 1.545 442 N CA -0.712 52.344 53.050 0.011 0.000 0.854 442 N CB 0.873 39.366 38.487 0.010 0.000 1.612 442 N HN 0.189 nan 8.380 nan 0.000 0.577 443 D N -0.580 119.822 120.400 0.004 0.000 2.470 443 D HA 0.221 4.856 4.640 -0.009 0.000 0.238 443 D C 0.039 176.341 176.300 0.003 0.000 1.054 443 D CA 0.052 54.052 54.000 -0.000 0.000 0.896 443 D CB 0.034 40.827 40.800 -0.011 0.000 1.118 443 D HN 0.384 nan 8.370 nan 0.000 0.497 444 L N 2.371 123.598 121.223 0.007 0.000 2.693 444 L HA -0.054 4.281 4.340 -0.009 0.000 0.292 444 L C 0.263 177.156 176.870 0.038 0.000 1.243 444 L CA 0.582 55.434 54.840 0.020 0.000 0.903 444 L CB 0.070 42.142 42.059 0.021 0.000 1.160 444 L HN -0.087 nan 8.230 nan 0.000 0.496 445 D N 2.654 123.091 120.400 0.062 0.000 2.225 445 D HA 0.629 5.264 4.640 -0.009 0.000 0.248 445 D C -0.114 176.241 176.300 0.091 0.000 1.096 445 D CA 0.053 54.111 54.000 0.097 0.000 0.863 445 D CB 2.020 42.923 40.800 0.172 0.000 1.156 445 D HN 0.654 nan 8.370 nan 0.000 0.450 446 A N 1.425 124.288 122.820 0.072 0.000 2.593 446 A HA 0.790 5.105 4.320 -0.009 0.000 0.290 446 A C -1.304 176.311 177.584 0.052 0.000 1.126 446 A CA -0.677 51.402 52.037 0.070 0.000 0.695 446 A CB 2.143 21.174 19.000 0.052 0.000 1.290 446 A HN 0.378 nan 8.150 nan 0.000 0.414 447 V N -1.260 118.691 119.914 0.061 0.000 3.174 447 V HA 0.743 4.858 4.120 -0.009 0.000 0.280 447 V C -1.299 174.826 176.094 0.052 0.000 1.554 447 V CA 0.302 62.624 62.300 0.037 0.000 1.016 447 V CB 2.047 33.910 31.823 0.067 0.000 1.197 447 V HN 2.429 nan 8.190 nan 0.000 0.453 448 A N 4.601 127.439 122.820 0.031 0.000 2.486 448 A HA 1.016 5.331 4.320 -0.009 0.000 0.300 448 A C -1.888 175.717 177.584 0.035 0.000 1.048 448 A CA -0.465 51.591 52.037 0.031 0.000 0.696 448 A CB 1.819 20.841 19.000 0.038 0.000 1.278 448 A HN 1.023 nan 8.150 nan 0.000 0.405 449 L N 0.449 121.688 121.223 0.026 0.000 2.502 449 L HA 0.794 5.129 4.340 -0.009 0.000 0.253 449 L C -0.538 176.354 176.870 0.037 0.000 1.070 449 L CA -0.381 54.494 54.840 0.060 0.000 0.871 449 L CB 2.158 44.277 42.059 0.099 0.000 1.487 449 L HN 0.795 nan 8.230 nan 0.000 0.408 450 M N -0.074 119.571 119.600 0.075 0.000 2.263 450 M HA 0.460 4.935 4.480 -0.009 0.000 0.295 450 M C -0.864 175.529 176.300 0.156 0.000 1.028 450 M CA -0.156 55.181 55.300 0.061 0.000 0.921 450 M CB 1.470 34.089 32.600 0.032 0.000 1.601 450 M HN 0.490 nan 8.290 nan 0.000 0.440 451 H N 4.011 123.058 119.070 -0.038 0.000 2.822 451 H HA 0.083 4.633 4.556 -0.009 0.000 0.373 451 H C -1.772 173.556 175.328 -0.000 0.000 1.223 451 H CA -1.179 54.866 56.048 -0.006 0.000 1.436 451 H CB 0.368 30.128 29.762 -0.003 0.000 1.439 451 H HN 0.514 nan 8.280 nan 0.000 0.618 452 P HA -0.153 nan 4.420 nan 0.000 0.220 452 P C 0.845 178.186 177.300 0.067 0.000 1.148 452 P CA 1.330 64.471 63.100 0.068 0.000 0.803 452 P CB 0.103 31.829 31.700 0.045 0.000 0.782 453 D N -1.922 118.533 120.400 0.091 0.000 2.347 453 D HA 0.055 4.690 4.640 -0.009 0.000 0.213 453 D C 1.527 177.820 176.300 -0.012 0.000 0.985 453 D CA 1.039 55.066 54.000 0.045 0.000 0.879 453 D CB -0.588 40.250 40.800 0.063 0.000 0.919 453 D HN 0.257 nan 8.370 nan 0.000 0.526 454 G N -0.139 108.660 108.800 -0.002 0.000 2.428 454 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.199 454 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.199 454 G C 0.463 175.305 174.900 -0.097 0.000 1.005 454 G CA 0.184 45.257 45.100 -0.045 0.000 0.671 454 G HN 0.727 nan 8.290 nan 0.000 0.485 455 S N 0.510 116.113 115.700 -0.161 0.000 2.608 455 S HA 0.782 5.247 4.470 -0.009 0.000 0.261 455 S C 0.357 174.721 174.600 -0.394 0.000 1.314 455 S CA 0.593 58.624 58.200 -0.282 0.000 0.992 455 S CB 1.902 64.929 63.200 -0.289 0.000 0.935 455 S HN 1.936 nan 8.310 nan 0.000 0.564 456 A N 0.112 122.560 122.820 -0.620 0.000 2.355 456 A HA 0.798 5.113 4.320 -0.009 0.000 0.324 456 A C -0.456 176.669 177.584 -0.766 0.000 1.117 456 A CA -0.772 50.793 52.037 -0.787 0.000 0.785 456 A CB 1.401 19.645 19.000 -1.260 0.000 1.254 456 A HN 1.688 nan 8.150 nan 0.000 0.453 457 V N 2.015 121.661 119.914 -0.447 0.000 2.789 457 V HA 0.825 4.940 4.120 -0.009 0.000 0.311 457 V C -1.355 174.654 176.094 -0.142 0.000 1.073 457 V CA -0.410 61.736 62.300 -0.257 0.000 0.921 457 V CB 1.915 33.729 31.823 -0.015 0.000 1.009 457 V HN 0.908 nan 8.190 nan 0.000 0.426 458 V N 5.461 125.373 119.914 -0.005 0.000 2.876 458 V HA 0.699 4.814 4.120 -0.009 0.000 0.312 458 V C -0.667 175.507 176.094 0.133 0.000 1.085 458 V CA -0.542 61.821 62.300 0.105 0.000 0.945 458 V CB 2.214 34.170 31.823 0.222 0.000 1.017 458 V HN 0.845 nan 8.190 nan 0.000 0.428 459 V N 3.578 123.535 119.914 0.072 0.000 2.604 459 V HA 0.712 4.827 4.120 -0.009 0.000 0.305 459 V C -0.719 175.417 176.094 0.070 0.000 1.043 459 V CA -0.652 61.642 62.300 -0.011 0.000 0.888 459 V CB 2.081 33.734 31.823 -0.282 0.000 0.995 459 V HN 0.602 nan 8.190 nan 0.000 0.429 460 V N 5.100 125.060 119.914 0.077 0.000 2.623 460 V HA 0.558 4.673 4.120 -0.009 0.000 0.304 460 V C -0.805 175.296 176.094 0.011 0.000 1.054 460 V CA -0.518 61.838 62.300 0.094 0.000 0.882 460 V CB 1.808 33.748 31.823 0.195 0.000 1.002 460 V HN 0.721 nan 8.190 nan 0.000 0.424 461 L N 4.105 125.354 121.223 0.042 0.000 2.346 461 L HA 0.747 5.082 4.340 -0.009 0.000 0.276 461 L C -0.600 176.299 176.870 0.050 0.000 1.006 461 L CA 0.013 54.884 54.840 0.051 0.000 0.817 461 L CB 1.940 44.082 42.059 0.138 0.000 1.272 461 L HN 0.658 nan 8.230 nan 0.000 0.421 462 N N 3.611 122.345 118.700 0.056 0.000 2.483 462 N HA 0.380 5.115 4.740 -0.009 0.000 0.267 462 N C -0.425 175.132 175.510 0.079 0.000 0.998 462 N CA -0.374 52.693 53.050 0.028 0.000 0.918 462 N CB 1.269 39.736 38.487 -0.034 0.000 1.215 462 N HN 0.736 nan 8.380 nan 0.000 0.500 463 R N 0.822 121.353 120.500 0.051 0.000 2.466 463 R HA 0.160 4.495 4.340 -0.009 0.000 0.279 463 R C 0.333 176.630 176.300 -0.005 0.000 0.976 463 R CA -0.224 55.940 56.100 0.106 0.000 1.081 463 R CB 0.182 30.530 30.300 0.080 0.000 1.215 463 R HN 0.544 nan 8.270 nan 0.000 0.546 464 S N -0.943 114.659 115.700 -0.163 0.000 2.722 464 S HA 0.211 4.675 4.470 -0.009 0.000 0.292 464 S C 1.271 175.468 174.600 -0.671 0.000 1.135 464 S CA -0.678 57.368 58.200 -0.256 0.000 1.003 464 S CB 1.837 64.951 63.200 -0.143 0.000 1.067 464 S HN 0.097 nan 8.310 nan 0.000 0.546 465 S N 0.302 115.681 115.700 -0.534 0.000 2.383 465 S HA 0.016 4.481 4.470 -0.009 0.000 0.227 465 S C 0.563 175.000 174.600 -0.272 0.000 1.026 465 S CA 0.544 58.443 58.200 -0.501 0.000 0.981 465 S CB -0.680 62.462 63.200 -0.098 0.000 0.818 465 S HN 0.683 nan 8.310 nan 0.000 0.472 466 K N 2.683 122.981 120.400 -0.170 0.000 2.436 466 K HA 0.171 4.486 4.320 -0.009 0.000 0.275 466 K C -0.891 175.655 176.600 -0.091 0.000 0.999 466 K CA 0.136 56.367 56.287 -0.093 0.000 0.980 466 K CB 0.096 32.561 32.500 -0.058 0.000 0.919 466 K HN 0.305 nan 8.250 nan 0.000 0.484 467 D N 0.875 121.245 120.400 -0.050 0.000 2.382 467 D HA 0.157 4.792 4.640 -0.009 0.000 0.245 467 D C -0.855 175.435 176.300 -0.016 0.000 1.120 467 D CA -0.152 53.832 54.000 -0.026 0.000 0.890 467 D CB 0.833 41.633 40.800 -0.000 0.000 1.201 467 D HN -0.033 nan 8.370 nan 0.000 0.433 468 V N 3.712 123.622 119.914 -0.006 0.000 2.376 468 V HA 0.334 4.448 4.120 -0.009 0.000 0.287 468 V C -2.266 173.839 176.094 0.019 0.000 1.015 468 V CA -1.773 60.528 62.300 0.002 0.000 0.834 468 V CB 1.611 33.432 31.823 -0.004 0.000 1.001 468 V HN 0.463 nan 8.190 nan 0.000 0.428 469 P HA 0.487 nan 4.420 nan 0.000 0.275 469 P C -0.884 176.421 177.300 0.007 0.000 1.227 469 P CA -0.078 63.035 63.100 0.022 0.000 0.781 469 P CB 0.720 32.435 31.700 0.026 0.000 0.906 470 L N -0.727 120.485 121.223 -0.018 0.000 2.671 470 L HA 0.787 5.122 4.340 -0.009 0.000 0.259 470 L C -1.202 175.580 176.870 -0.148 0.000 1.021 470 L CA -0.713 54.091 54.840 -0.060 0.000 0.871 470 L CB 1.918 43.946 42.059 -0.053 0.000 1.472 470 L HN 0.094 nan 8.230 nan 0.000 0.410 471 T N 1.117 115.553 114.554 -0.198 0.000 2.856 471 T HA 0.728 5.073 4.350 -0.009 0.000 0.283 471 T C -0.392 174.152 174.700 -0.261 0.000 1.008 471 T CA -0.245 61.682 62.100 -0.288 0.000 0.997 471 T CB 1.731 70.333 68.868 -0.442 0.000 0.992 471 T HN 0.487 nan 8.240 nan 0.000 0.454 472 I N 2.298 122.651 120.570 -0.361 0.000 2.377 472 I HA 0.403 4.568 4.170 -0.009 0.000 0.293 472 I C 0.220 176.089 176.117 -0.412 0.000 0.987 472 I CA -0.650 60.437 61.300 -0.354 0.000 1.185 472 I CB 1.491 39.230 38.000 -0.435 0.000 1.341 472 I HN 0.361 nan 8.210 nan 0.000 0.455 473 K N 4.906 125.073 120.400 -0.388 0.000 2.185 473 K HA 0.289 4.604 4.320 -0.009 0.000 0.269 473 K C -1.274 175.095 176.600 -0.386 0.000 0.987 473 K CA -0.539 55.378 56.287 -0.617 0.000 0.865 473 K CB 1.058 33.115 32.500 -0.739 0.000 1.090 473 K HN 0.475 nan 8.250 nan 0.000 0.450 474 D N 5.759 125.920 120.400 -0.399 0.000 2.481 474 D HA 0.268 4.903 4.640 -0.009 0.000 0.246 474 D C -2.031 174.167 176.300 -0.170 0.000 1.109 474 D CA -2.445 51.471 54.000 -0.141 0.000 0.845 474 D CB 2.012 42.848 40.800 0.060 0.000 1.160 474 D HN 0.215 nan 8.370 nan 0.000 0.534 475 P HA -0.205 nan 4.420 nan 0.000 0.214 475 P C 1.108 178.394 177.300 -0.023 0.000 1.172 475 P CA 2.391 65.450 63.100 -0.069 0.000 0.925 475 P CB 0.114 31.799 31.700 -0.024 0.000 0.793 476 A N -1.677 121.155 122.820 0.020 0.000 2.093 476 A HA -0.171 4.143 4.320 -0.009 0.000 0.222 476 A C 2.109 179.719 177.584 0.044 0.000 1.162 476 A CA 2.285 54.348 52.037 0.044 0.000 0.655 476 A CB -1.153 17.890 19.000 0.073 0.000 0.805 476 A HN 0.196 nan 8.150 nan 0.000 0.461 477 V N -4.103 115.821 119.914 0.016 0.000 3.245 477 V HA 0.506 4.620 4.120 -0.009 0.000 0.246 477 V C 1.009 177.075 176.094 -0.046 0.000 1.487 477 V CA 0.907 63.209 62.300 0.004 0.000 1.154 477 V CB 0.346 32.191 31.823 0.036 0.000 0.971 477 V HN 1.161 nan 8.190 nan 0.000 0.443 478 G N 0.280 109.005 108.800 -0.124 0.000 2.247 478 G HA2 0.094 4.048 3.960 -0.009 0.000 0.229 478 G HA3 0.094 4.048 3.960 -0.009 0.000 0.229 478 G C -1.595 173.166 174.900 -0.232 0.000 1.345 478 G CA -0.543 44.528 45.100 -0.048 0.000 1.100 478 G HN 0.009 nan 8.290 nan 0.000 0.473 479 F N 0.643 120.489 119.950 -0.173 0.000 2.522 479 F HA 0.779 5.301 4.527 -0.009 0.000 0.324 479 F C 0.451 176.074 175.800 -0.296 0.000 1.077 479 F CA -0.893 56.962 58.000 -0.242 0.000 0.944 479 F CB 2.025 40.915 39.000 -0.183 0.000 1.175 479 F HN 0.339 nan 8.300 nan 0.000 0.468 480 L N 2.706 123.759 121.223 -0.284 0.000 2.298 480 L HA 0.507 4.842 4.340 -0.009 0.000 0.284 480 L C -0.524 176.106 176.870 -0.400 0.000 1.013 480 L CA -0.607 53.953 54.840 -0.466 0.000 0.824 480 L CB 1.403 42.880 42.059 -0.969 0.000 1.221 480 L HN 0.599 nan 8.230 nan 0.000 0.418 481 E N 2.134 122.211 120.200 -0.204 0.000 2.191 481 E HA 0.626 4.971 4.350 -0.009 0.000 0.278 481 E C -0.511 176.039 176.600 -0.083 0.000 0.972 481 E CA -0.280 56.035 56.400 -0.142 0.000 0.804 481 E CB 2.816 32.488 29.700 -0.047 0.000 1.110 481 E HN 0.561 nan 8.360 nan 0.000 0.394 482 T N 1.604 116.111 114.554 -0.078 0.000 2.700 482 T HA 0.485 4.830 4.350 -0.009 0.000 0.307 482 T C -1.623 173.109 174.700 0.054 0.000 1.580 482 T CA -0.513 61.592 62.100 0.009 0.000 0.992 482 T CB 0.756 69.590 68.868 -0.056 0.000 1.577 482 T HN 0.367 nan 8.240 nan 0.000 0.496 483 I N 1.483 122.137 120.570 0.140 0.000 2.910 483 I HA 0.652 4.817 4.170 -0.009 0.000 0.310 483 I C -0.168 176.110 176.117 0.269 0.000 1.043 483 I CA -1.036 60.351 61.300 0.145 0.000 1.053 483 I CB 2.225 40.295 38.000 0.116 0.000 1.242 483 I HN 0.534 nan 8.210 nan 0.000 0.452 484 S N 4.337 120.127 115.700 0.150 0.000 2.622 484 S HA 0.508 4.973 4.470 -0.009 0.000 0.283 484 S C -2.614 171.977 174.600 -0.015 0.000 1.197 484 S CA -1.610 56.613 58.200 0.039 0.000 1.146 484 S CB 0.520 63.717 63.200 -0.006 0.000 1.007 484 S HN 0.176 nan 8.310 nan 0.000 0.478 485 P HA 0.185 nan 4.420 nan 0.000 0.269 485 P C 0.482 177.751 177.300 -0.052 0.000 1.209 485 P CA 0.083 63.181 63.100 -0.004 0.000 0.776 485 P CB 0.312 32.034 31.700 0.037 0.000 0.876 486 G N 1.835 110.587 108.800 -0.079 0.000 2.491 486 G HA2 0.078 4.033 3.960 -0.009 0.000 0.238 486 G HA3 0.078 4.033 3.960 -0.009 0.000 0.238 486 G C -0.731 174.110 174.900 -0.099 0.000 1.277 486 G CA -0.311 44.671 45.100 -0.197 0.000 0.851 486 G HN 0.573 nan 8.290 nan 0.000 0.573 487 Y N -0.376 119.989 120.300 0.109 0.000 2.988 487 Y HA -0.216 4.329 4.550 -0.008 0.000 0.193 487 Y C 1.146 177.160 175.900 0.190 0.000 1.388 487 Y CA 0.561 58.805 58.100 0.240 0.000 0.904 487 Y CB -1.805 36.673 38.460 0.031 0.000 1.297 487 Y HN 0.916 nan 8.280 nan 0.000 0.432 488 S N 0.240 116.128 115.700 0.312 0.000 2.618 488 S HA 0.877 5.342 4.470 -0.009 0.000 0.277 488 S C -0.952 173.719 174.600 0.119 0.000 1.138 488 S CA -0.918 57.398 58.200 0.193 0.000 0.844 488 S CB 3.072 66.220 63.200 -0.086 0.000 1.127 488 S HN 0.504 nan 8.310 nan 0.000 0.474 489 I N 1.436 121.998 120.570 -0.013 0.000 2.512 489 I HA 0.499 4.664 4.170 -0.009 0.000 0.287 489 I C -1.410 174.497 176.117 -0.349 0.000 1.069 489 I CA -0.496 60.640 61.300 -0.273 0.000 1.056 489 I CB 1.431 39.155 38.000 -0.461 0.000 1.229 489 I HN 0.926 nan 8.210 nan 0.000 0.429 490 H N 4.305 123.212 119.070 -0.272 0.000 2.533 490 H HA 0.547 5.098 4.556 -0.009 0.000 0.343 490 H C -0.793 174.352 175.328 -0.305 0.000 1.160 490 H CA -0.907 54.961 56.048 -0.299 0.000 1.218 490 H CB 2.115 31.643 29.762 -0.389 0.000 1.566 490 H HN 0.382 nan 8.280 nan 0.000 0.522 491 T N 2.289 116.797 114.554 -0.077 0.000 2.824 491 T HA 0.280 4.625 4.350 -0.009 0.000 0.282 491 T C -1.189 173.341 174.700 -0.283 0.000 0.993 491 T CA -0.714 61.328 62.100 -0.096 0.000 0.967 491 T CB 0.491 69.375 68.868 0.026 0.000 0.960 491 T HN 0.318 nan 8.240 nan 0.000 0.441 492 Y N 2.259 122.598 120.300 0.064 0.000 2.377 492 Y HA 0.711 5.256 4.550 -0.008 0.000 0.339 492 Y C -0.168 175.793 175.900 0.102 0.000 1.011 492 Y CA -1.233 56.952 58.100 0.141 0.000 1.093 492 Y CB 1.199 39.783 38.460 0.208 0.000 1.201 492 Y HN 0.374 nan 8.280 nan 0.000 0.455 493 L N 3.218 124.625 121.223 0.307 0.000 2.410 493 L HA 0.603 4.938 4.340 -0.009 0.000 0.270 493 L C -1.424 175.652 176.870 0.344 0.000 0.983 493 L CA -0.681 54.215 54.840 0.095 0.000 0.822 493 L CB 1.592 43.604 42.059 -0.079 0.000 1.285 493 L HN 0.776 nan 8.230 nan 0.000 0.409 494 W N 0.674 122.013 121.300 0.066 0.000 3.256 494 W HA 0.579 5.234 4.660 -0.009 0.000 0.324 494 W C -0.839 175.773 176.519 0.156 0.000 1.196 494 W CA -0.846 56.565 57.345 0.111 0.000 1.206 494 W CB 0.294 29.829 29.460 0.126 0.000 1.385 494 W HN 0.293 nan 8.180 nan 0.000 0.522 495 H N 2.118 121.303 119.070 0.192 0.000 2.852 495 H HA 0.301 4.852 4.556 -0.009 0.000 0.362 495 H C 0.995 176.457 175.328 0.225 0.000 1.122 495 H CA 0.118 56.240 56.048 0.122 0.000 1.419 495 H CB 1.268 31.098 29.762 0.115 0.000 1.401 495 H HN 0.565 nan 8.280 nan 0.000 0.609 496 R N 0.645 121.247 120.500 0.170 0.000 2.369 496 R HA 0.091 4.425 4.340 -0.009 0.000 0.210 496 R C -0.250 176.114 176.300 0.107 0.000 0.881 496 R CA 0.150 56.354 56.100 0.174 0.000 1.031 496 R CB 0.711 31.066 30.300 0.092 0.000 1.184 496 R HN 0.755 nan 8.270 nan 0.000 0.581 497 Q N 0.000 119.834 119.800 0.056 0.000 2.315 497 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 497 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 497 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481