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 2nsx_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 0.000 177.559 177.584 -0.041 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 R N 1.760 122.202 120.500 -0.096 0.000 2.370 2 R HA 0.392 4.728 4.340 -0.006 0.000 0.309 2 R C -2.453 173.819 176.300 -0.047 0.000 1.059 2 R CA -1.276 54.760 56.100 -0.105 0.000 0.981 2 R CB 0.173 30.254 30.300 -0.364 0.000 0.972 2 R HN 0.425 nan 8.270 nan 0.000 0.437 3 P HA -0.030 nan 4.420 nan 0.000 0.274 3 P C 0.180 177.552 177.300 0.120 0.000 1.237 3 P CA -0.604 62.528 63.100 0.052 0.000 0.793 3 P CB 0.678 32.411 31.700 0.054 0.000 0.977 4 C N 4.083 123.409 119.300 0.044 0.000 2.596 4 C HA 0.157 4.614 4.460 -0.006 0.000 0.414 4 C C 0.977 175.989 174.990 0.037 0.000 1.396 4 C CA -0.482 58.565 59.018 0.049 0.000 1.698 4 C CB -2.166 25.557 27.740 -0.029 0.000 2.572 4 C HN 0.396 nan 8.230 nan 0.000 0.604 5 I N 6.559 127.143 120.570 0.024 0.000 2.291 5 I HA 0.429 4.596 4.170 -0.006 0.000 0.290 5 I C -2.168 173.934 176.117 -0.024 0.000 1.050 5 I CA -1.917 59.342 61.300 -0.068 0.000 1.245 5 I CB 0.873 38.739 38.000 -0.223 0.000 1.405 5 I HN 0.484 nan 8.210 nan 0.000 0.478 6 P HA 0.290 nan 4.420 nan 0.000 0.275 6 P C -1.030 176.264 177.300 -0.010 0.000 1.228 6 P CA -0.384 62.714 63.100 -0.002 0.000 0.786 6 P CB 1.659 33.347 31.700 -0.020 0.000 0.927 7 K N 0.837 121.248 120.400 0.018 0.000 2.525 7 K HA 0.421 4.738 4.320 -0.006 0.000 0.254 7 K C -1.007 175.548 176.600 -0.075 0.000 0.934 7 K CA -0.543 55.704 56.287 -0.066 0.000 0.802 7 K CB 1.935 34.400 32.500 -0.057 0.000 1.295 7 K HN 0.347 nan 8.250 nan 0.000 0.433 8 S N 2.312 117.887 115.700 -0.209 0.000 2.617 8 S HA 0.592 5.058 4.470 -0.006 0.000 0.283 8 S C -0.585 173.777 174.600 -0.396 0.000 1.189 8 S CA -0.471 57.645 58.200 -0.139 0.000 1.036 8 S CB 0.350 63.486 63.200 -0.106 0.000 1.014 8 S HN 0.515 nan 8.310 nan 0.000 0.522 9 F N 1.388 121.338 119.950 -0.000 0.000 2.837 9 F HA 0.366 4.890 4.527 -0.004 0.000 0.328 9 F C 1.405 177.168 175.800 -0.061 0.000 1.173 9 F CA 0.058 58.060 58.000 0.003 0.000 1.160 9 F CB 0.685 39.720 39.000 0.058 0.000 1.115 9 F HN 0.855 nan 8.300 nan 0.000 0.512 10 G N -0.520 108.278 108.800 -0.004 0.000 2.159 10 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.256 10 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.256 10 G C 0.088 174.806 174.900 -0.305 0.000 0.977 10 G CA -0.011 44.982 45.100 -0.179 0.000 0.652 10 G HN 0.361 nan 8.290 nan 0.000 0.531 11 Y N 0.623 120.971 120.300 0.080 0.000 2.453 11 Y HA 0.443 4.989 4.550 -0.006 0.000 0.344 11 Y C 2.289 178.224 175.900 0.058 0.000 1.323 11 Y CA 0.257 58.398 58.100 0.070 0.000 1.526 11 Y CB 0.429 38.938 38.460 0.081 0.000 1.603 11 Y HN 0.212 nan 8.280 nan 0.000 0.563 12 S N -1.289 114.561 115.700 0.249 0.000 2.419 12 S HA -0.065 4.402 4.470 -0.006 0.000 0.233 12 S C 0.766 175.428 174.600 0.104 0.000 1.016 12 S CA 1.092 59.370 58.200 0.130 0.000 0.974 12 S CB -0.218 63.052 63.200 0.117 0.000 0.786 12 S HN 0.473 nan 8.310 nan 0.000 0.492 13 S N -0.738 115.072 115.700 0.184 0.000 2.903 13 S HA 0.682 5.148 4.470 -0.006 0.000 0.314 13 S C -0.852 173.853 174.600 0.175 0.000 1.177 13 S CA -0.273 58.017 58.200 0.149 0.000 0.859 13 S CB 1.100 64.449 63.200 0.249 0.000 1.265 13 S HN 0.795 nan 8.310 nan 0.000 0.584 14 V N 0.791 120.797 119.914 0.154 0.000 2.975 14 V HA 0.952 5.069 4.120 -0.006 0.000 0.318 14 V C 0.167 176.381 176.094 0.200 0.000 1.077 14 V CA -0.429 61.960 62.300 0.147 0.000 1.000 14 V CB 0.994 32.859 31.823 0.069 0.000 1.066 14 V HN 0.929 nan 8.190 nan 0.000 0.452 15 V N -0.481 119.562 119.914 0.215 0.000 2.966 15 V HA 0.696 4.812 4.120 -0.006 0.000 0.317 15 V C 0.076 176.295 176.094 0.207 0.000 1.070 15 V CA -0.561 61.883 62.300 0.240 0.000 1.008 15 V CB 1.252 33.225 31.823 0.251 0.000 1.070 15 V HN 1.105 nan 8.190 nan 0.000 0.457 16 C N 2.295 121.727 119.300 0.221 0.000 2.295 16 C HA 0.695 5.152 4.460 -0.006 0.000 0.331 16 C C 0.262 175.320 174.990 0.113 0.000 1.280 16 C CA -0.625 58.480 59.018 0.144 0.000 1.746 16 C CB 0.180 28.015 27.740 0.158 0.000 2.328 16 C HN 0.747 nan 8.230 nan 0.000 0.521 17 V N 3.089 123.047 119.914 0.073 0.000 2.407 17 V HA 0.401 4.517 4.120 -0.006 0.000 0.278 17 V C 0.202 176.174 176.094 -0.205 0.000 1.037 17 V CA -0.086 62.213 62.300 -0.001 0.000 0.900 17 V CB 0.719 32.599 31.823 0.095 0.000 0.983 17 V HN 1.091 nan 8.190 nan 0.000 0.459 18 c N 5.000 123.264 118.600 -0.559 0.000 2.719 18 c HA 0.865 5.431 4.570 -0.006 0.000 0.327 18 c C 0.207 173.925 174.090 -0.621 0.000 1.238 18 c CA -0.646 55.282 56.329 -0.669 0.000 1.727 18 c CB 1.667 43.431 42.510 -1.242 0.000 2.256 18 c HN 1.109 nan 8.230 nan 0.000 0.489 19 N N -0.261 118.259 118.700 -0.299 0.000 3.587 19 N HA 0.498 5.235 4.740 -0.006 0.000 0.339 19 N C 0.188 175.699 175.510 0.002 0.000 1.636 19 N CA -0.065 52.907 53.050 -0.130 0.000 0.788 19 N CB 0.097 38.533 38.487 -0.084 0.000 2.205 19 N HN 0.506 nan 8.380 nan 0.000 0.600 20 A N -1.177 121.661 122.820 0.029 0.000 2.067 20 A HA 0.034 4.350 4.320 -0.006 0.000 0.219 20 A C 1.423 179.034 177.584 0.045 0.000 1.158 20 A CA 2.325 54.392 52.037 0.050 0.000 0.661 20 A CB -1.198 17.825 19.000 0.038 0.000 0.801 20 A HN 0.878 nan 8.150 nan 0.000 0.452 21 T N -6.164 108.419 114.554 0.047 0.000 3.004 21 T HA 0.367 4.713 4.350 -0.006 0.000 0.266 21 T C -0.121 174.634 174.700 0.090 0.000 0.986 21 T CA -0.173 61.960 62.100 0.055 0.000 0.902 21 T CB -0.161 68.741 68.868 0.056 0.000 1.118 21 T HN 0.272 nan 8.240 nan 0.000 0.522 22 Y N 0.202 120.469 120.300 -0.055 0.000 2.457 22 Y HA 0.605 5.153 4.550 -0.004 0.000 0.343 22 Y C -1.436 174.398 175.900 -0.110 0.000 0.994 22 Y CA -1.402 56.655 58.100 -0.071 0.000 1.031 22 Y CB 2.050 40.463 38.460 -0.079 0.000 1.246 22 Y HN 0.319 nan 8.280 nan 0.000 0.449 23 c N 6.418 124.720 118.600 -0.497 0.000 3.181 23 c HA 0.320 4.887 4.570 -0.006 0.000 0.362 23 c C -1.540 172.294 174.090 -0.426 0.000 1.125 23 c CA -0.888 55.275 56.329 -0.277 0.000 1.265 23 c CB 0.675 43.107 42.510 -0.130 0.000 1.632 23 c HN 0.937 nan 8.230 nan 0.000 0.525 24 D N 3.253 123.544 120.400 -0.183 0.000 2.455 24 D HA 0.405 5.042 4.640 -0.006 0.000 0.241 24 D C -0.156 176.024 176.300 -0.200 0.000 1.138 24 D CA 0.418 54.322 54.000 -0.160 0.000 0.877 24 D CB 1.090 41.872 40.800 -0.029 0.000 1.187 24 D HN 0.869 nan 8.370 nan 0.000 0.451 25 S N 0.208 115.760 115.700 -0.246 0.000 2.588 25 S HA 0.603 5.069 4.470 -0.006 0.000 0.269 25 S C -0.974 173.473 174.600 -0.255 0.000 1.157 25 S CA -1.067 57.013 58.200 -0.199 0.000 0.824 25 S CB 0.764 63.910 63.200 -0.090 0.000 1.126 25 S HN 0.333 nan 8.310 nan 0.000 0.464 26 F N 1.357 121.340 119.950 0.056 0.000 2.378 26 F HA 0.467 4.991 4.527 -0.005 0.000 0.325 26 F C 1.029 176.867 175.800 0.063 0.000 1.097 26 F CA -0.473 57.578 58.000 0.085 0.000 1.079 26 F CB 0.641 39.699 39.000 0.096 0.000 1.240 26 F HN 0.528 nan 8.300 nan 0.000 0.519 27 D N 1.313 121.879 120.400 0.276 0.000 2.360 27 D HA 0.180 4.817 4.640 -0.006 0.000 0.242 27 D C -2.230 174.182 176.300 0.186 0.000 1.184 27 D CA -0.916 53.191 54.000 0.178 0.000 0.930 27 D CB 0.178 41.061 40.800 0.138 0.000 1.161 27 D HN 0.112 nan 8.370 nan 0.000 0.447 28 P HA 0.105 nan 4.420 nan 0.000 0.267 28 P C -2.352 175.023 177.300 0.125 0.000 1.200 28 P CA -0.663 62.503 63.100 0.110 0.000 0.772 28 P CB -0.341 31.409 31.700 0.083 0.000 0.855 29 P HA 0.183 nan 4.420 nan 0.000 0.275 29 P C -0.739 176.653 177.300 0.154 0.000 1.228 29 P CA 0.052 63.244 63.100 0.154 0.000 0.786 29 P CB 0.603 32.385 31.700 0.137 0.000 0.927 30 T N 0.593 115.241 114.554 0.156 0.000 2.907 30 T HA 0.665 5.011 4.350 -0.006 0.000 0.290 30 T C -0.190 174.611 174.700 0.168 0.000 1.066 30 T CA -0.538 61.632 62.100 0.116 0.000 1.012 30 T CB 0.872 69.728 68.868 -0.021 0.000 1.184 30 T HN 0.373 nan 8.240 nan 0.000 0.522 31 F N 0.346 120.314 119.950 0.031 0.000 2.397 31 F HA 0.739 5.263 4.527 -0.006 0.000 0.331 31 F C -2.445 173.312 175.800 -0.072 0.000 1.090 31 F CA -2.782 55.209 58.000 -0.015 0.000 1.065 31 F CB -0.156 38.780 39.000 -0.107 0.000 1.184 31 F HN 0.238 nan 8.300 nan 0.000 0.499 32 P HA 0.208 nan 4.420 nan 0.000 0.271 32 P C -0.638 176.623 177.300 -0.065 0.000 1.216 32 P CA -0.228 62.850 63.100 -0.036 0.000 0.776 32 P CB 0.975 32.742 31.700 0.111 0.000 0.881 33 A N 3.416 126.153 122.820 -0.139 0.000 2.520 33 A HA 0.098 4.415 4.320 -0.006 0.000 0.235 33 A C 0.381 178.017 177.584 0.085 0.000 1.065 33 A CA -0.401 51.605 52.037 -0.052 0.000 0.764 33 A CB -0.364 18.592 19.000 -0.073 0.000 1.002 33 A HN 0.653 nan 8.150 nan 0.000 0.502 34 L N 2.295 123.608 121.223 0.149 0.000 2.615 34 L HA 0.341 4.677 4.340 -0.006 0.000 0.284 34 L C 1.368 178.313 176.870 0.124 0.000 1.237 34 L CA 2.163 57.111 54.840 0.180 0.000 0.905 34 L CB -0.284 41.880 42.059 0.175 0.000 1.149 34 L HN 1.687 nan 8.230 nan 0.000 0.499 35 G N 1.943 110.826 108.800 0.137 0.000 2.175 35 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.244 35 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.244 35 G C 0.287 175.232 174.900 0.075 0.000 0.982 35 G CA 0.491 45.646 45.100 0.091 0.000 0.641 35 G HN 1.224 nan 8.290 nan 0.000 0.527 36 T N -1.333 113.276 114.554 0.093 0.000 2.906 36 T HA 0.808 5.155 4.350 -0.006 0.000 0.295 36 T C -0.413 174.388 174.700 0.169 0.000 1.075 36 T CA -0.377 61.745 62.100 0.038 0.000 1.005 36 T CB 2.458 71.284 68.868 -0.070 0.000 1.136 36 T HN 1.505 nan 8.240 nan 0.000 0.498 37 F N -0.367 119.633 119.950 0.085 0.000 2.546 37 F HA 0.862 5.385 4.527 -0.006 0.000 0.320 37 F C -0.357 175.523 175.800 0.133 0.000 1.076 37 F CA -1.103 57.004 58.000 0.178 0.000 0.928 37 F CB 1.517 40.604 39.000 0.144 0.000 1.189 37 F HN 0.568 nan 8.300 nan 0.000 0.465 38 S N 2.324 118.231 115.700 0.345 0.000 2.578 38 S HA 0.568 5.035 4.470 -0.006 0.000 0.283 38 S C -0.716 174.036 174.600 0.254 0.000 1.195 38 S CA -0.821 57.456 58.200 0.128 0.000 1.050 38 S CB 1.082 64.328 63.200 0.077 0.000 1.012 38 S HN 0.743 nan 8.310 nan 0.000 0.511 39 R N 2.022 122.508 120.500 -0.025 0.000 2.575 39 R HA 0.389 4.725 4.340 -0.006 0.000 0.293 39 R C -2.005 174.032 176.300 -0.438 0.000 0.983 39 R CA -0.441 55.542 56.100 -0.194 0.000 0.887 39 R CB 0.887 31.153 30.300 -0.057 0.000 1.184 39 R HN 0.629 nan 8.270 nan 0.000 0.445 40 Y N 1.522 121.644 120.300 -0.297 0.000 2.360 40 Y HA 0.334 4.880 4.550 -0.006 0.000 0.337 40 Y C 0.029 175.910 175.900 -0.032 0.000 1.039 40 Y CA -0.465 57.566 58.100 -0.115 0.000 1.109 40 Y CB 1.898 40.300 38.460 -0.096 0.000 1.201 40 Y HN 0.535 nan 8.280 nan 0.000 0.458 41 E N 1.695 121.998 120.200 0.172 0.000 2.256 41 E HA 0.624 4.970 4.350 -0.006 0.000 0.268 41 E C -1.607 175.178 176.600 0.308 0.000 0.877 41 E CA -0.575 55.912 56.400 0.145 0.000 0.757 41 E CB 1.225 30.864 29.700 -0.102 0.000 1.183 41 E HN 0.625 nan 8.360 nan 0.000 0.418 42 S N 2.125 118.047 115.700 0.370 0.000 2.513 42 S HA 0.660 5.127 4.470 -0.006 0.000 0.299 42 S C -0.757 174.052 174.600 0.348 0.000 1.087 42 S CA -0.794 57.628 58.200 0.370 0.000 1.012 42 S CB 1.798 65.308 63.200 0.515 0.000 1.044 42 S HN 0.649 nan 8.310 nan 0.000 0.485 43 T N -1.297 113.319 114.554 0.104 0.000 2.896 43 T HA 0.489 4.836 4.350 -0.006 0.000 0.297 43 T C 0.670 174.785 174.700 -0.974 0.000 1.108 43 T CA -0.983 60.965 62.100 -0.252 0.000 1.004 43 T CB 1.731 70.530 68.868 -0.116 0.000 1.159 43 T HN 0.448 nan 8.240 nan 0.000 0.499 44 R N 0.842 120.430 120.500 -1.519 0.000 2.120 44 R HA -0.100 4.237 4.340 -0.006 0.000 0.234 44 R C 2.078 178.038 176.300 -0.567 0.000 1.123 44 R CA 1.997 57.216 56.100 -1.468 0.000 0.975 44 R CB -0.693 28.826 30.300 -1.302 0.000 0.866 44 R HN 0.829 nan 8.270 nan 0.000 0.446 45 S N -1.694 113.785 115.700 -0.367 0.000 2.507 45 S HA 0.047 4.514 4.470 -0.006 0.000 0.235 45 S C 1.309 175.825 174.600 -0.140 0.000 0.988 45 S CA 0.836 58.925 58.200 -0.186 0.000 0.944 45 S CB 0.467 63.598 63.200 -0.115 0.000 0.762 45 S HN 0.549 nan 8.310 nan 0.000 0.526 46 G N 0.635 109.339 108.800 -0.160 0.000 2.425 46 G HA2 -0.107 3.849 3.960 -0.006 0.000 0.177 46 G HA3 -0.107 3.849 3.960 -0.006 0.000 0.177 46 G C 0.023 174.887 174.900 -0.059 0.000 0.999 46 G CA -0.735 44.312 45.100 -0.087 0.000 0.723 46 G HN 0.458 nan 8.290 nan 0.000 0.491 47 R N 0.520 120.993 120.500 -0.046 0.000 2.543 47 R HA 0.589 4.925 4.340 -0.006 0.000 0.277 47 R C -0.345 175.967 176.300 0.021 0.000 1.074 47 R CA -0.087 56.012 56.100 -0.001 0.000 1.076 47 R CB 0.471 30.790 30.300 0.032 0.000 0.993 47 R HN -0.020 nan 8.270 nan 0.000 0.459 48 R N 3.483 123.979 120.500 -0.006 0.000 2.545 48 R HA 0.172 4.509 4.340 -0.006 0.000 0.289 48 R C -0.157 176.198 176.300 0.092 0.000 1.327 48 R CA -0.548 55.491 56.100 -0.102 0.000 1.040 48 R CB 0.926 30.986 30.300 -0.400 0.000 1.176 48 R HN 0.790 nan 8.270 nan 0.000 0.518 49 M N 1.149 120.929 119.600 0.300 0.000 2.175 49 M HA -0.255 4.221 4.480 -0.006 0.000 0.192 49 M C -0.382 176.202 176.300 0.474 0.000 0.473 49 M CA 1.332 56.902 55.300 0.450 0.000 0.414 49 M CB -1.132 31.802 32.600 0.558 0.000 1.069 49 M HN 0.339 nan 8.290 nan 0.000 0.933 50 E N 0.988 121.336 120.200 0.246 0.000 2.316 50 E HA 0.326 4.672 4.350 -0.006 0.000 0.275 50 E C -0.233 176.345 176.600 -0.038 0.000 1.029 50 E CA -0.636 55.828 56.400 0.108 0.000 0.871 50 E CB 1.260 30.979 29.700 0.033 0.000 1.022 50 E HN 0.279 nan 8.360 nan 0.000 0.418 51 L N 2.838 123.971 121.223 -0.149 0.000 2.326 51 L HA 0.222 4.558 4.340 -0.006 0.000 0.278 51 L C -0.281 176.428 176.870 -0.268 0.000 1.092 51 L CA 0.368 54.935 54.840 -0.455 0.000 0.810 51 L CB 0.934 42.779 42.059 -0.358 0.000 1.153 51 L HN 0.646 nan 8.230 nan 0.000 0.439 52 S N 5.487 121.006 115.700 -0.301 0.000 2.705 52 S HA 0.835 5.301 4.470 -0.006 0.000 0.280 52 S C -0.873 173.584 174.600 -0.238 0.000 1.174 52 S CA -0.941 57.137 58.200 -0.203 0.000 0.823 52 S CB 1.589 64.709 63.200 -0.133 0.000 1.162 52 S HN 0.856 nan 8.310 nan 0.000 0.487 53 M N 0.623 120.063 119.600 -0.267 0.000 2.520 53 M HA 0.729 5.206 4.480 -0.006 0.000 0.283 53 M C -1.026 174.924 176.300 -0.583 0.000 1.237 53 M CA 0.064 55.099 55.300 -0.442 0.000 0.885 53 M CB 1.490 33.907 32.600 -0.305 0.000 1.727 53 M HN 1.291 nan 8.290 nan 0.000 0.468 54 G N 2.678 110.825 108.800 -1.087 0.000 2.645 54 G HA2 0.780 4.736 3.960 -0.006 0.000 0.292 54 G HA3 0.780 4.736 3.960 -0.006 0.000 0.292 54 G C -3.428 171.106 174.900 -0.610 0.000 1.415 54 G CA -0.715 43.938 45.100 -0.746 0.000 0.785 54 G HN 0.450 nan 8.290 nan 0.000 0.483 55 P HA 0.489 nan 4.420 nan 0.000 0.286 55 P C -0.542 176.874 177.300 0.193 0.000 1.261 55 P CA -0.499 62.611 63.100 0.016 0.000 0.821 55 P CB 1.875 33.589 31.700 0.023 0.000 1.013 56 I N 2.888 123.540 120.570 0.137 0.000 2.301 56 I HA 0.126 4.292 4.170 -0.006 0.000 0.292 56 I C 0.981 177.144 176.117 0.077 0.000 1.046 56 I CA -0.434 60.916 61.300 0.083 0.000 1.282 56 I CB 0.408 38.402 38.000 -0.010 0.000 1.409 56 I HN 0.125 nan 8.210 nan 0.000 0.484 57 Q N 4.891 124.755 119.800 0.106 0.000 2.288 57 Q HA 0.238 4.574 4.340 -0.006 0.000 0.254 57 Q C 0.922 177.040 176.000 0.196 0.000 0.932 57 Q CA -0.185 55.693 55.803 0.125 0.000 0.902 57 Q CB 1.666 30.469 28.738 0.109 0.000 1.203 57 Q HN 0.824 nan 8.270 nan 0.000 0.415 58 A N 3.821 126.727 122.820 0.143 0.000 2.067 58 A HA -0.104 4.213 4.320 -0.006 0.000 0.219 58 A C 0.225 177.951 177.584 0.238 0.000 1.158 58 A CA 1.080 53.217 52.037 0.166 0.000 0.661 58 A CB -0.011 19.046 19.000 0.095 0.000 0.801 58 A HN 0.812 nan 8.150 nan 0.000 0.452 59 N N -2.152 116.624 118.700 0.128 0.000 2.525 59 N HA 0.540 5.276 4.740 -0.006 0.000 0.270 59 N C -1.077 174.209 175.510 -0.373 0.000 1.321 59 N CA -0.672 52.341 53.050 -0.063 0.000 0.797 59 N CB 1.387 39.843 38.487 -0.051 0.000 1.529 59 N HN 0.322 nan 8.380 nan 0.000 0.491 60 H N -0.134 118.441 119.070 -0.824 0.000 3.085 60 H HA 0.478 5.030 4.556 -0.006 0.000 0.356 60 H C -1.870 173.163 175.328 -0.491 0.000 1.178 60 H CA -0.495 55.069 56.048 -0.806 0.000 1.214 60 H CB 1.721 30.600 29.762 -1.472 0.000 1.881 60 H HN 0.745 nan 8.280 nan 0.000 0.538 61 T N 1.429 115.392 114.554 -0.985 0.000 2.909 61 T HA 0.739 5.085 4.350 -0.006 0.000 0.299 61 T C -0.074 174.153 174.700 -0.790 0.000 1.073 61 T CA -0.349 61.319 62.100 -0.720 0.000 0.999 61 T CB 2.245 70.907 68.868 -0.343 0.000 1.098 61 T HN 0.983 nan 8.240 nan 0.000 0.477 62 G N 0.341 108.884 108.800 -0.428 0.000 2.352 62 G HA2 0.376 4.333 3.960 -0.006 0.000 0.305 62 G HA3 0.376 4.333 3.960 -0.006 0.000 0.305 62 G C 0.078 174.946 174.900 -0.053 0.000 1.537 62 G CA -0.024 44.953 45.100 -0.204 0.000 0.959 62 G HN 1.386 nan 8.290 nan 0.000 0.668 63 T N -1.248 113.292 114.554 -0.023 0.000 3.235 63 T HA 0.514 4.860 4.350 -0.006 0.000 0.251 63 T C 1.213 175.930 174.700 0.027 0.000 1.060 63 T CA 0.968 63.072 62.100 0.006 0.000 0.949 63 T CB 0.131 68.996 68.868 -0.004 0.000 1.020 63 T HN 1.407 nan 8.240 nan 0.000 0.564 64 G N 1.318 110.148 108.800 0.050 0.000 2.580 64 G HA2 0.516 4.473 3.960 -0.006 0.000 0.278 64 G HA3 0.516 4.473 3.960 -0.006 0.000 0.278 64 G C -0.424 174.508 174.900 0.052 0.000 1.212 64 G CA -0.979 44.151 45.100 0.050 0.000 0.939 64 G HN 0.441 nan 8.290 nan 0.000 0.513 65 L N -0.100 121.139 121.223 0.026 0.000 2.513 65 L HA 0.405 4.742 4.340 -0.006 0.000 0.272 65 L C -0.295 176.572 176.870 -0.005 0.000 1.187 65 L CA -0.211 54.636 54.840 0.011 0.000 0.895 65 L CB 0.511 42.569 42.059 -0.002 0.000 1.147 65 L HN 0.311 nan 8.230 nan 0.000 0.483 66 L N 6.215 127.439 121.223 0.003 0.000 2.341 66 L HA 0.576 4.913 4.340 -0.006 0.000 0.278 66 L C -1.224 175.633 176.870 -0.022 0.000 1.005 66 L CA -0.264 54.563 54.840 -0.021 0.000 0.818 66 L CB 1.470 43.544 42.059 0.025 0.000 1.259 66 L HN 0.562 nan 8.230 nan 0.000 0.418 67 L N 4.593 125.785 121.223 -0.051 0.000 2.305 67 L HA 0.552 4.889 4.340 -0.006 0.000 0.284 67 L C -0.399 176.444 176.870 -0.045 0.000 1.013 67 L CA -0.506 54.312 54.840 -0.036 0.000 0.819 67 L CB 1.659 43.697 42.059 -0.036 0.000 1.227 67 L HN 0.555 nan 8.230 nan 0.000 0.417 68 T N 3.801 118.343 114.554 -0.020 0.000 2.758 68 T HA 0.353 4.700 4.350 -0.006 0.000 0.285 68 T C -0.151 174.551 174.700 0.003 0.000 0.981 68 T CA -0.490 61.592 62.100 -0.029 0.000 0.965 68 T CB 1.567 70.424 68.868 -0.018 0.000 0.927 68 T HN 0.229 nan 8.240 nan 0.000 0.448 69 L N 3.887 125.118 121.223 0.014 0.000 2.490 69 L HA 0.113 4.450 4.340 -0.006 0.000 0.274 69 L C 0.359 177.253 176.870 0.041 0.000 1.201 69 L CA 0.824 55.699 54.840 0.060 0.000 0.869 69 L CB 0.255 42.385 42.059 0.118 0.000 1.123 69 L HN 0.628 nan 8.230 nan 0.000 0.484 70 Q N 7.097 126.930 119.800 0.056 0.000 2.721 70 Q HA 0.249 4.586 4.340 -0.006 0.000 0.257 70 Q C -1.709 174.319 176.000 0.046 0.000 1.070 70 Q CA -1.543 54.290 55.803 0.050 0.000 0.910 70 Q CB 0.883 29.661 28.738 0.066 0.000 1.163 70 Q HN 0.548 nan 8.270 nan 0.000 0.501 71 P HA -0.153 nan 4.420 nan 0.000 0.225 71 P C 0.498 177.798 177.300 -0.000 0.000 1.148 71 P CA 1.108 64.219 63.100 0.018 0.000 0.779 71 P CB 0.553 32.261 31.700 0.012 0.000 0.780 72 E N -0.711 119.485 120.200 -0.008 0.000 2.447 72 E HA 0.030 4.377 4.350 -0.006 0.000 0.195 72 E C 0.710 177.267 176.600 -0.071 0.000 1.028 72 E CA 0.410 56.790 56.400 -0.032 0.000 0.876 72 E CB -0.198 29.487 29.700 -0.024 0.000 0.885 72 E HN 0.384 nan 8.360 nan 0.000 0.500 73 Q N 1.869 121.633 119.800 -0.061 0.000 2.452 73 Q HA 0.126 4.463 4.340 -0.006 0.000 0.230 73 Q C -0.186 175.624 176.000 -0.316 0.000 1.180 73 Q CA 0.111 55.813 55.803 -0.169 0.000 0.914 73 Q CB 0.460 29.205 28.738 0.012 0.000 1.408 73 Q HN -0.125 nan 8.270 nan 0.000 0.520 74 K N 2.659 122.795 120.400 -0.441 0.000 2.172 74 K HA 0.480 4.796 4.320 -0.006 0.000 0.276 74 K C -0.095 176.138 176.600 -0.612 0.000 1.013 74 K CA -0.167 55.920 56.287 -0.333 0.000 0.913 74 K CB 0.838 33.240 32.500 -0.163 0.000 1.055 74 K HN 0.217 nan 8.250 nan 0.000 0.461 75 F N 0.077 120.043 119.950 0.026 0.000 3.208 75 F HA 0.168 4.692 4.527 -0.006 0.000 0.286 75 F C 0.928 176.755 175.800 0.045 0.000 1.532 75 F CA -0.757 57.263 58.000 0.033 0.000 1.004 75 F CB -0.057 38.939 39.000 -0.006 0.000 1.777 75 F HN 0.322 nan 8.300 nan 0.000 0.384 76 Q N 2.487 122.458 119.800 0.285 0.000 2.392 76 Q HA 0.184 4.521 4.340 -0.006 0.000 0.262 76 Q C -1.217 174.863 176.000 0.134 0.000 1.003 76 Q CA 0.042 55.949 55.803 0.174 0.000 0.888 76 Q CB 0.857 29.682 28.738 0.145 0.000 1.260 76 Q HN 0.480 nan 8.270 nan 0.000 0.435 77 K N 1.399 121.863 120.400 0.108 0.000 2.144 77 K HA 0.403 4.720 4.320 -0.006 0.000 0.270 77 K C -0.555 176.086 176.600 0.070 0.000 1.005 77 K CA -0.770 55.567 56.287 0.083 0.000 0.932 77 K CB 1.598 34.139 32.500 0.068 0.000 1.021 77 K HN 0.433 nan 8.250 nan 0.000 0.462 78 V N 3.229 123.174 119.914 0.051 0.000 2.509 78 V HA 0.026 4.142 4.120 -0.006 0.000 0.284 78 V C 1.157 177.229 176.094 -0.037 0.000 1.047 78 V CA -0.100 62.207 62.300 0.013 0.000 0.952 78 V CB 1.361 33.213 31.823 0.049 0.000 0.988 78 V HN 0.746 nan 8.190 nan 0.000 0.469 79 K N 3.455 123.809 120.400 -0.077 0.000 2.044 79 K HA 0.383 4.700 4.320 -0.006 0.000 0.204 79 K C 0.667 177.130 176.600 -0.229 0.000 1.045 79 K CA 1.487 57.680 56.287 -0.157 0.000 0.951 79 K CB -0.120 32.304 32.500 -0.127 0.000 0.738 79 K HN 0.992 nan 8.250 nan 0.000 0.443 80 G N -2.056 106.551 108.800 -0.321 0.000 2.351 80 G HA2 0.302 4.258 3.960 -0.006 0.000 0.279 80 G HA3 0.302 4.258 3.960 -0.006 0.000 0.279 80 G C -1.583 172.871 174.900 -0.743 0.000 1.297 80 G CA -0.832 44.042 45.100 -0.376 0.000 0.886 80 G HN 0.028 nan 8.290 nan 0.000 0.493 81 F N -0.303 119.605 119.950 -0.071 0.000 2.608 81 F HA 0.799 5.323 4.527 -0.006 0.000 0.309 81 F C 0.727 176.274 175.800 -0.421 0.000 1.103 81 F CA 0.487 58.383 58.000 -0.172 0.000 0.954 81 F CB 2.342 41.267 39.000 -0.124 0.000 1.267 81 F HN 1.281 nan 8.300 nan 0.000 0.444 82 G N 0.318 108.819 108.800 -0.498 0.000 2.474 82 G HA2 0.618 4.575 3.960 -0.006 0.000 0.234 82 G HA3 0.618 4.575 3.960 -0.006 0.000 0.234 82 G C -1.110 173.365 174.900 -0.708 0.000 1.204 82 G CA 0.009 44.464 45.100 -1.075 0.000 0.939 82 G HN 1.162 nan 8.290 nan 0.000 0.491 83 G N -1.630 106.990 108.800 -0.299 0.000 2.550 83 G HA2 0.737 4.694 3.960 -0.006 0.000 0.293 83 G HA3 0.737 4.694 3.960 -0.006 0.000 0.293 83 G C -1.293 173.639 174.900 0.053 0.000 1.402 83 G CA 0.512 45.563 45.100 -0.081 0.000 0.784 83 G HN 1.786 nan 8.290 nan 0.000 0.482 84 A N -0.155 122.708 122.820 0.072 0.000 2.288 84 A HA 0.646 4.963 4.320 -0.006 0.000 0.320 84 A C -0.085 177.509 177.584 0.016 0.000 1.217 84 A CA -0.608 51.501 52.037 0.119 0.000 0.840 84 A CB 1.255 20.426 19.000 0.285 0.000 1.179 84 A HN 0.760 nan 8.150 nan 0.000 0.504 85 M N 4.014 123.664 119.600 0.083 0.000 3.422 85 M HA 0.182 4.658 4.480 -0.006 0.000 0.248 85 M C 0.749 177.063 176.300 0.023 0.000 1.433 85 M CA -0.093 55.239 55.300 0.054 0.000 1.592 85 M CB -0.960 31.700 32.600 0.101 0.000 1.078 85 M HN 0.769 nan 8.290 nan 0.000 0.578 86 T N -1.319 113.167 114.554 -0.113 0.000 2.788 86 T HA 0.222 4.568 4.350 -0.006 0.000 0.287 86 T C 0.905 175.578 174.700 -0.044 0.000 1.007 86 T CA -0.696 61.318 62.100 -0.143 0.000 1.005 86 T CB 0.674 69.307 68.868 -0.390 0.000 1.012 86 T HN 0.476 nan 8.240 nan 0.000 0.530 87 D N 0.945 121.347 120.400 0.003 0.000 2.116 87 D HA -0.132 4.504 4.640 -0.006 0.000 0.193 87 D C 2.382 178.701 176.300 0.032 0.000 0.998 87 D CA 1.890 55.921 54.000 0.051 0.000 0.836 87 D CB -0.912 39.949 40.800 0.101 0.000 0.951 87 D HN 0.737 nan 8.370 nan 0.000 0.449 88 A N 1.177 124.014 122.820 0.030 0.000 1.865 88 A HA -0.102 4.215 4.320 -0.006 0.000 0.217 88 A C 2.370 179.947 177.584 -0.012 0.000 1.191 88 A CA 2.719 54.786 52.037 0.049 0.000 0.623 88 A CB -0.948 18.154 19.000 0.171 0.000 0.826 88 A HN 0.254 nan 8.150 nan 0.000 0.444 89 A N -0.283 122.484 122.820 -0.089 0.000 1.908 89 A HA 0.097 4.413 4.320 -0.006 0.000 0.218 89 A C 2.505 180.074 177.584 -0.025 0.000 1.181 89 A CA 2.413 54.403 52.037 -0.079 0.000 0.627 89 A CB -1.035 17.894 19.000 -0.118 0.000 0.818 89 A HN 1.144 nan 8.150 nan 0.000 0.445 90 A N -0.833 121.981 122.820 -0.011 0.000 1.968 90 A HA 0.091 4.407 4.320 -0.006 0.000 0.217 90 A C 2.121 179.709 177.584 0.008 0.000 1.169 90 A CA 1.548 53.589 52.037 0.007 0.000 0.638 90 A CB -0.521 18.492 19.000 0.021 0.000 0.812 90 A HN 0.733 nan 8.150 nan 0.000 0.446 91 L N 0.384 121.615 121.223 0.013 0.000 2.027 91 L HA -0.140 4.196 4.340 -0.006 0.000 0.206 91 L C 1.890 178.768 176.870 0.012 0.000 1.074 91 L CA 2.219 57.069 54.840 0.017 0.000 0.745 91 L CB -0.742 41.335 42.059 0.031 0.000 0.898 91 L HN 0.307 nan 8.230 nan 0.000 0.433 92 N N 0.570 119.276 118.700 0.010 0.000 2.069 92 N HA -0.205 4.532 4.740 -0.006 0.000 0.191 92 N C 1.972 177.475 175.510 -0.012 0.000 1.031 92 N CA 2.302 55.354 53.050 0.004 0.000 0.852 92 N CB -0.454 38.034 38.487 0.002 0.000 1.018 92 N HN 0.681 nan 8.380 nan 0.000 0.423 93 I N -1.411 119.145 120.570 -0.023 0.000 2.315 93 I HA -0.122 4.045 4.170 -0.006 0.000 0.248 93 I C 1.779 177.880 176.117 -0.026 0.000 1.117 93 I CA 1.244 62.517 61.300 -0.045 0.000 1.404 93 I CB -0.646 37.319 38.000 -0.058 0.000 1.071 93 I HN -0.042 nan 8.210 nan 0.000 0.419 94 L N 1.366 122.584 121.223 -0.009 0.000 2.552 94 L HA 0.109 4.445 4.340 -0.006 0.000 0.227 94 L C 2.722 179.594 176.870 0.002 0.000 1.146 94 L CA 0.611 55.449 54.840 -0.003 0.000 0.858 94 L CB -0.312 41.748 42.059 0.000 0.000 0.969 94 L HN 0.297 nan 8.230 nan 0.000 0.451 95 A N -0.458 122.365 122.820 0.004 0.000 2.123 95 A HA 0.173 4.489 4.320 -0.006 0.000 0.214 95 A C 1.085 178.677 177.584 0.013 0.000 1.152 95 A CA 0.084 52.127 52.037 0.010 0.000 0.728 95 A CB -0.147 18.861 19.000 0.013 0.000 0.814 95 A HN 0.227 nan 8.150 nan 0.000 0.464 96 L N 0.980 122.210 121.223 0.011 0.000 2.466 96 L HA 0.219 4.555 4.340 -0.006 0.000 0.257 96 L C 1.005 177.889 176.870 0.023 0.000 1.189 96 L CA -0.502 54.353 54.840 0.025 0.000 0.813 96 L CB 0.806 42.885 42.059 0.034 0.000 1.118 96 L HN 0.343 nan 8.230 nan 0.000 0.471 97 S N 0.406 116.125 115.700 0.031 0.000 2.579 97 S HA 0.131 4.598 4.470 -0.006 0.000 0.275 97 S C -1.913 172.702 174.600 0.026 0.000 1.345 97 S CA -1.072 57.144 58.200 0.026 0.000 1.031 97 S CB 0.606 63.822 63.200 0.027 0.000 0.892 97 S HN 0.413 nan 8.310 nan 0.000 0.529 98 P HA -0.096 nan 4.420 nan 0.000 0.216 98 P C -1.524 175.791 177.300 0.026 0.000 1.157 98 P CA 1.578 64.688 63.100 0.018 0.000 0.880 98 P CB -1.236 30.473 31.700 0.014 0.000 0.791 99 P HA -0.114 nan 4.420 nan 0.000 0.217 99 P C 1.461 178.799 177.300 0.063 0.000 1.150 99 P CA 1.890 65.013 63.100 0.039 0.000 0.832 99 P CB -0.624 31.098 31.700 0.035 0.000 0.787 100 A N -0.166 122.703 122.820 0.082 0.000 1.877 100 A HA -0.265 4.052 4.320 -0.006 0.000 0.216 100 A C 2.263 179.911 177.584 0.107 0.000 1.186 100 A CA 1.648 53.782 52.037 0.161 0.000 0.620 100 A CB -1.466 17.639 19.000 0.175 0.000 0.822 100 A HN 0.153 nan 8.150 nan 0.000 0.443 101 Q N -0.231 119.585 119.800 0.027 0.000 2.096 101 Q HA -0.231 4.105 4.340 -0.006 0.000 0.208 101 Q C 1.898 177.884 176.000 -0.024 0.000 0.993 101 Q CA 1.730 57.513 55.803 -0.033 0.000 0.862 101 Q CB -0.290 28.441 28.738 -0.011 0.000 0.915 101 Q HN 0.633 nan 8.270 nan 0.000 0.416 102 N N 0.297 119.007 118.700 0.018 0.000 2.188 102 N HA -0.094 4.642 4.740 -0.006 0.000 0.184 102 N C 1.790 177.327 175.510 0.044 0.000 1.018 102 N CA 0.951 54.020 53.050 0.031 0.000 0.858 102 N CB -0.139 38.368 38.487 0.033 0.000 0.989 102 N HN 0.242 nan 8.380 nan 0.000 0.426 103 L N 0.581 121.847 121.223 0.072 0.000 2.141 103 L HA -0.071 4.266 4.340 -0.006 0.000 0.209 103 L C 2.369 179.291 176.870 0.087 0.000 1.094 103 L CA 0.494 55.404 54.840 0.115 0.000 0.763 103 L CB -0.320 41.852 42.059 0.188 0.000 0.908 103 L HN 0.139 nan 8.230 nan 0.000 0.437 104 L N -0.215 120.936 121.223 -0.120 0.000 2.027 104 L HA -0.206 4.130 4.340 -0.006 0.000 0.206 104 L C 2.462 179.248 176.870 -0.140 0.000 1.074 104 L CA 1.350 55.890 54.840 -0.500 0.000 0.745 104 L CB -0.075 41.426 42.059 -0.930 0.000 0.898 104 L HN 0.162 nan 8.230 nan 0.000 0.433 105 L N -0.378 120.861 121.223 0.027 0.000 2.131 105 L HA -0.228 4.109 4.340 -0.006 0.000 0.210 105 L C 2.568 179.608 176.870 0.283 0.000 1.092 105 L CA 1.320 56.313 54.840 0.255 0.000 0.759 105 L CB -0.563 41.606 42.059 0.184 0.000 0.903 105 L HN 0.257 nan 8.230 nan 0.000 0.435 106 K N -0.325 120.160 120.400 0.141 0.000 2.103 106 K HA -0.063 4.253 4.320 -0.006 0.000 0.204 106 K C 2.271 178.929 176.600 0.097 0.000 1.052 106 K CA 1.317 57.681 56.287 0.129 0.000 0.945 106 K CB -0.137 32.414 32.500 0.084 0.000 0.722 106 K HN 0.137 nan 8.250 nan 0.000 0.443 107 S N 0.458 116.174 115.700 0.027 0.000 2.400 107 S HA -0.149 4.317 4.470 -0.006 0.000 0.232 107 S C 1.696 176.306 174.600 0.016 0.000 1.025 107 S CA 1.275 59.474 58.200 -0.001 0.000 0.993 107 S CB -0.244 62.809 63.200 -0.244 0.000 0.808 107 S HN 0.342 nan 8.310 nan 0.000 0.478 108 Y N -1.207 119.000 120.300 -0.155 0.000 2.343 108 Y HA 0.185 4.731 4.550 -0.005 0.000 0.294 108 Y C 1.505 176.961 175.900 -0.740 0.000 1.122 108 Y CA 0.495 58.151 58.100 -0.740 0.000 1.173 108 Y CB 0.151 37.913 38.460 -1.163 0.000 1.077 108 Y HN 0.196 nan 8.280 nan 0.000 0.542 109 F N -1.611 118.406 119.950 0.111 0.000 2.720 109 F HA 0.153 4.676 4.527 -0.006 0.000 0.301 109 F C 1.132 176.970 175.800 0.064 0.000 1.103 109 F CA -0.262 57.799 58.000 0.101 0.000 1.291 109 F CB 0.438 39.502 39.000 0.106 0.000 1.086 109 F HN -0.245 nan 8.300 nan 0.000 0.592 110 S N 0.560 116.368 115.700 0.180 0.000 2.646 110 S HA 0.088 4.554 4.470 -0.006 0.000 0.276 110 S C 1.327 175.968 174.600 0.069 0.000 1.222 110 S CA -0.469 57.809 58.200 0.129 0.000 1.014 110 S CB 1.173 64.446 63.200 0.122 0.000 0.991 110 S HN 0.454 nan 8.310 nan 0.000 0.533 111 E N 1.421 121.653 120.200 0.055 0.000 2.209 111 E HA -0.222 4.125 4.350 -0.006 0.000 0.196 111 E C 1.248 177.876 176.600 0.047 0.000 0.993 111 E CA 1.643 58.054 56.400 0.018 0.000 0.819 111 E CB -0.261 29.459 29.700 0.032 0.000 0.745 111 E HN 0.893 nan 8.360 nan 0.000 0.477 112 E N 0.208 120.477 120.200 0.114 0.000 2.489 112 E HA 0.118 4.464 4.350 -0.006 0.000 0.193 112 E C 0.848 177.657 176.600 0.349 0.000 1.057 112 E CA 0.285 56.814 56.400 0.214 0.000 0.866 112 E CB 0.631 30.417 29.700 0.144 0.000 0.916 112 E HN 0.246 nan 8.360 nan 0.000 0.500 113 G N 1.922 110.863 108.800 0.235 0.000 3.286 113 G HA2 0.362 4.319 3.960 -0.006 0.000 0.166 113 G HA3 0.362 4.319 3.960 -0.006 0.000 0.166 113 G C 0.596 175.524 174.900 0.046 0.000 1.155 113 G CA -0.304 44.958 45.100 0.269 0.000 0.871 113 G HN 0.260 nan 8.290 nan 0.000 0.637 114 I N -2.183 118.325 120.570 -0.104 0.000 3.941 114 I HA 0.503 4.669 4.170 -0.006 0.000 0.335 114 I C 1.140 177.098 176.117 -0.264 0.000 1.402 114 I CA 0.351 61.450 61.300 -0.335 0.000 1.112 114 I CB 0.437 38.127 38.000 -0.517 0.000 1.043 114 I HN 0.845 nan 8.210 nan 0.000 0.395 115 G N 1.340 110.051 108.800 -0.148 0.000 2.273 115 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.280 115 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.280 115 G C 0.034 175.003 174.900 0.116 0.000 1.047 115 G CA -0.029 45.049 45.100 -0.037 0.000 0.869 115 G HN 0.662 nan 8.290 nan 0.000 0.502 116 Y N 0.293 120.525 120.300 -0.113 0.000 2.811 116 Y HA 0.026 4.573 4.550 -0.005 0.000 0.334 116 Y C 1.693 177.659 175.900 0.111 0.000 1.247 116 Y CA 0.511 58.566 58.100 -0.075 0.000 1.526 116 Y CB 0.540 38.755 38.460 -0.408 0.000 1.284 116 Y HN 0.475 nan 8.280 nan 0.000 0.586 117 N N 2.202 121.024 118.700 0.203 0.000 2.160 117 N HA 0.112 4.848 4.740 -0.006 0.000 0.226 117 N C -0.986 174.564 175.510 0.067 0.000 1.256 117 N CA 0.194 53.329 53.050 0.141 0.000 0.890 117 N CB 0.543 39.066 38.487 0.060 0.000 1.116 117 N HN 0.259 nan 8.380 nan 0.000 0.517 118 I N 1.609 122.220 120.570 0.069 0.000 2.465 118 I HA 0.482 4.648 4.170 -0.006 0.000 0.291 118 I C -0.489 175.718 176.117 0.150 0.000 1.014 118 I CA -0.771 60.573 61.300 0.074 0.000 1.093 118 I CB 1.940 39.987 38.000 0.077 0.000 1.267 118 I HN -0.107 nan 8.210 nan 0.000 0.431 119 I N 5.238 125.914 120.570 0.177 0.000 2.447 119 I HA 0.401 4.568 4.170 -0.006 0.000 0.287 119 I C 0.137 176.391 176.117 0.227 0.000 1.023 119 I CA -0.639 60.779 61.300 0.197 0.000 1.083 119 I CB 2.082 40.181 38.000 0.165 0.000 1.245 119 I HN 0.503 nan 8.210 nan 0.000 0.434 120 R N 5.502 126.152 120.500 0.250 0.000 2.308 120 R HA 0.638 4.974 4.340 -0.006 0.000 0.305 120 R C -1.408 175.089 176.300 0.328 0.000 1.053 120 R CA -0.350 55.939 56.100 0.315 0.000 0.957 120 R CB 1.146 31.639 30.300 0.321 0.000 1.022 120 R HN 0.471 nan 8.270 nan 0.000 0.461 121 V N 7.384 127.524 119.914 0.378 0.000 2.407 121 V HA 0.333 4.449 4.120 -0.006 0.000 0.291 121 V C -2.228 174.042 176.094 0.293 0.000 1.018 121 V CA -2.240 60.274 62.300 0.357 0.000 0.842 121 V CB 1.629 33.747 31.823 0.491 0.000 0.996 121 V HN 0.839 nan 8.190 nan 0.000 0.426 122 P HA 0.208 nan 4.420 nan 0.000 0.268 122 P C -0.262 177.086 177.300 0.080 0.000 1.204 122 P CA 0.043 63.272 63.100 0.215 0.000 0.768 122 P CB 0.394 32.064 31.700 -0.050 0.000 0.842 123 M N 3.385 122.950 119.600 -0.058 0.000 2.319 123 M HA 0.396 4.872 4.480 -0.006 0.000 0.343 123 M C 0.665 176.863 176.300 -0.171 0.000 1.364 123 M CA 0.378 55.532 55.300 -0.243 0.000 1.292 123 M CB -0.651 31.612 32.600 -0.561 0.000 1.432 123 M HN 0.614 nan 8.290 nan 0.000 0.448 124 A N 1.727 124.381 122.820 -0.276 0.000 6.086 124 A HA -0.162 4.154 4.320 -0.006 0.000 0.252 124 A C 0.285 177.601 177.584 -0.445 0.000 2.197 124 A CA 0.286 52.026 52.037 -0.495 0.000 0.706 124 A CB -1.707 16.807 19.000 -0.810 0.000 1.023 124 A HN 0.896 nan 8.150 nan 0.000 0.358 125 S N -0.260 114.885 115.700 -0.925 0.000 2.592 125 S HA 0.596 5.062 4.470 -0.006 0.000 0.271 125 S C 0.586 174.905 174.600 -0.468 0.000 1.326 125 S CA 0.328 58.014 58.200 -0.856 0.000 1.024 125 S CB 0.512 62.953 63.200 -1.266 0.000 0.921 125 S HN 2.555 nan 8.310 nan 0.000 0.527 126 C N 0.734 119.789 119.300 -0.409 0.000 3.312 126 C HA 0.656 5.113 4.460 -0.006 0.000 0.368 126 C C 1.369 176.295 174.990 -0.107 0.000 2.465 126 C CA 0.071 58.788 59.018 -0.502 0.000 1.359 126 C CB 0.491 27.387 27.740 -1.407 0.000 2.896 126 C HN 0.864 nan 8.230 nan 0.000 0.470 127 D N 0.742 120.980 120.400 -0.270 0.000 2.178 127 D HA -0.097 4.539 4.640 -0.006 0.000 0.202 127 D C 0.696 176.709 176.300 -0.477 0.000 0.974 127 D CA 1.113 54.800 54.000 -0.522 0.000 0.841 127 D CB -0.567 39.352 40.800 -1.468 0.000 0.953 127 D HN 0.592 nan 8.370 nan 0.000 0.478 128 F N 1.361 121.203 119.950 -0.180 0.000 2.705 128 F HA 0.283 4.806 4.527 -0.006 0.000 0.355 128 F C 0.338 176.075 175.800 -0.105 0.000 1.172 128 F CA 0.031 57.933 58.000 -0.163 0.000 1.332 128 F CB -0.105 38.702 39.000 -0.322 0.000 1.621 128 F HN -0.241 nan 8.300 nan 0.000 0.605 129 S N 0.165 115.909 115.700 0.073 0.000 2.588 129 S HA 0.413 4.880 4.470 -0.006 0.000 0.275 129 S C 0.826 175.516 174.600 0.151 0.000 1.130 129 S CA -0.782 57.479 58.200 0.100 0.000 0.855 129 S CB 1.721 64.935 63.200 0.023 0.000 1.116 129 S HN 0.396 nan 8.310 nan 0.000 0.472 130 I N -0.669 119.974 120.570 0.122 0.000 3.419 130 I HA 0.342 4.509 4.170 -0.006 0.000 0.286 130 I C 0.591 176.749 176.117 0.069 0.000 1.268 130 I CA 0.142 61.514 61.300 0.120 0.000 1.414 130 I CB -0.101 37.952 38.000 0.089 0.000 1.074 130 I HN 0.514 nan 8.210 nan 0.000 0.457 131 R N 0.933 121.416 120.500 -0.029 0.000 2.716 131 R HA 0.482 4.818 4.340 -0.006 0.000 0.271 131 R C -0.961 175.113 176.300 -0.377 0.000 1.028 131 R CA -0.417 55.570 56.100 -0.189 0.000 0.883 131 R CB 0.770 31.054 30.300 -0.027 0.000 1.250 131 R HN 0.085 nan 8.270 nan 0.000 0.465 132 T N -0.567 113.653 114.554 -0.555 0.000 2.875 132 T HA 0.663 5.010 4.350 -0.006 0.000 0.284 132 T C -0.549 174.016 174.700 -0.226 0.000 0.995 132 T CA -0.492 61.257 62.100 -0.585 0.000 1.060 132 T CB 0.657 69.096 68.868 -0.716 0.000 0.967 132 T HN 0.662 nan 8.240 nan 0.000 0.476 133 Y N -1.354 118.813 120.300 -0.221 0.000 2.638 133 Y HA 0.651 5.197 4.550 -0.006 0.000 0.334 133 Y C -0.497 175.311 175.900 -0.154 0.000 1.182 133 Y CA -1.072 56.939 58.100 -0.148 0.000 1.102 133 Y CB 0.558 38.949 38.460 -0.116 0.000 1.343 133 Y HN 0.997 nan 8.280 nan 0.000 0.463 134 T N -2.485 112.097 114.554 0.046 0.000 2.807 134 T HA 0.435 4.781 4.350 -0.006 0.000 0.277 134 T C -0.338 174.429 174.700 0.111 0.000 1.006 134 T CA -0.668 61.417 62.100 -0.024 0.000 1.006 134 T CB 1.047 69.932 68.868 0.029 0.000 1.274 134 T HN 0.771 nan 8.240 nan 0.000 0.569 135 Y N -0.075 120.333 120.300 0.179 0.000 2.490 135 Y HA 0.487 5.033 4.550 -0.006 0.000 0.281 135 Y C 1.516 177.287 175.900 -0.215 0.000 1.174 135 Y CA -0.234 57.697 58.100 -0.281 0.000 1.295 135 Y CB 0.398 38.210 38.460 -1.080 0.000 1.062 135 Y HN 0.783 nan 8.280 nan 0.000 0.522 136 A N -0.343 122.672 122.820 0.326 0.000 3.422 136 A HA 0.235 4.552 4.320 -0.006 0.000 0.271 136 A C -0.273 177.628 177.584 0.528 0.000 1.104 136 A CA -0.462 51.851 52.037 0.459 0.000 0.899 136 A CB -0.215 19.226 19.000 0.736 0.000 1.309 136 A HN 0.123 nan 8.150 nan 0.000 0.580 137 D N 0.480 121.087 120.400 0.346 0.000 2.347 137 D HA -0.001 4.635 4.640 -0.006 0.000 0.213 137 D C 0.418 176.881 176.300 0.272 0.000 0.985 137 D CA 0.992 55.185 54.000 0.322 0.000 0.879 137 D CB 0.251 41.157 40.800 0.177 0.000 0.919 137 D HN 0.428 nan 8.370 nan 0.000 0.526 138 T N 3.676 118.334 114.554 0.174 0.000 2.765 138 T HA 0.119 4.466 4.350 -0.006 0.000 0.284 138 T C -2.386 172.093 174.700 -0.368 0.000 0.946 138 T CA -1.012 61.069 62.100 -0.032 0.000 1.185 138 T CB 0.978 69.834 68.868 -0.020 0.000 0.887 138 T HN -0.041 nan 8.240 nan 0.000 0.532 139 P HA 0.048 nan 4.420 nan 0.000 0.265 139 P C 0.224 176.807 177.300 -1.196 0.000 1.193 139 P CA 0.134 62.694 63.100 -0.899 0.000 0.765 139 P CB 0.268 31.775 31.700 -0.322 0.000 0.823 140 D N 0.088 119.354 120.400 -1.891 0.000 2.811 140 D HA -0.214 4.423 4.640 -0.006 0.000 0.231 140 D C -0.023 175.479 176.300 -1.330 0.000 1.157 140 D CA 0.954 54.013 54.000 -1.568 0.000 0.716 140 D CB -1.434 39.046 40.800 -0.532 0.000 1.077 140 D HN 0.477 nan 8.370 nan 0.000 0.428 141 D N -0.626 118.836 120.400 -1.562 0.000 2.801 141 D HA 0.085 4.722 4.640 -0.006 0.000 0.232 141 D C 1.132 177.373 176.300 -0.097 0.000 1.128 141 D CA -0.344 53.352 54.000 -0.508 0.000 1.003 141 D CB -0.853 39.848 40.800 -0.165 0.000 1.110 141 D HN 0.188 nan 8.370 nan 0.000 0.477 142 F N 0.121 120.132 119.950 0.102 0.000 2.236 142 F HA -0.176 4.347 4.527 -0.006 0.000 0.302 142 F C 2.382 178.346 175.800 0.275 0.000 1.073 142 F CA 0.801 58.992 58.000 0.318 0.000 1.336 142 F CB 0.041 39.148 39.000 0.180 0.000 1.040 142 F HN 0.255 nan 8.300 nan 0.000 0.507 143 Q N -0.004 120.005 119.800 0.349 0.000 2.451 143 Q HA 0.064 4.401 4.340 -0.006 0.000 0.206 143 Q C 1.116 177.292 176.000 0.293 0.000 0.947 143 Q CA 0.330 56.301 55.803 0.280 0.000 0.937 143 Q CB 0.055 28.922 28.738 0.214 0.000 1.025 143 Q HN 0.518 nan 8.270 nan 0.000 0.511 144 L N 0.630 122.065 121.223 0.353 0.000 3.634 144 L HA -0.300 4.037 4.340 -0.006 0.000 0.423 144 L C 1.096 178.154 176.870 0.314 0.000 1.253 144 L CA 0.264 55.340 54.840 0.394 0.000 0.885 144 L CB -1.780 40.517 42.059 0.396 0.000 1.789 144 L HN 0.320 nan 8.230 nan 0.000 0.904 145 H N 0.770 119.950 119.070 0.184 0.000 2.423 145 H HA 0.006 4.559 4.556 -0.006 0.000 0.297 145 H C 1.516 176.935 175.328 0.150 0.000 1.075 145 H CA 2.069 58.199 56.048 0.137 0.000 1.342 145 H CB 0.309 30.125 29.762 0.089 0.000 1.395 145 H HN 0.483 nan 8.280 nan 0.000 0.530 146 N N 0.148 118.986 118.700 0.230 0.000 2.380 146 N HA -0.010 4.726 4.740 -0.006 0.000 0.255 146 N C -0.877 174.765 175.510 0.220 0.000 1.158 146 N CA -0.157 52.996 53.050 0.172 0.000 0.878 146 N CB 0.143 38.724 38.487 0.157 0.000 1.138 146 N HN 0.192 nan 8.380 nan 0.000 0.509 147 F N 2.949 122.968 119.950 0.115 0.000 2.504 147 F HA 0.127 4.650 4.527 -0.006 0.000 0.369 147 F C 0.497 176.323 175.800 0.043 0.000 1.082 147 F CA -0.142 57.927 58.000 0.114 0.000 1.216 147 F CB 0.503 39.546 39.000 0.073 0.000 1.108 147 F HN -0.031 nan 8.300 nan 0.000 0.554 148 S N 5.848 121.411 115.700 -0.228 0.000 2.565 148 S HA 0.531 4.997 4.470 -0.006 0.000 0.269 148 S C -1.298 173.143 174.600 -0.264 0.000 1.153 148 S CA -1.238 56.886 58.200 -0.126 0.000 0.835 148 S CB 1.055 64.251 63.200 -0.007 0.000 1.122 148 S HN 0.687 nan 8.310 nan 0.000 0.462 149 L N 2.651 123.769 121.223 -0.176 0.000 2.360 149 L HA 0.424 4.761 4.340 -0.006 0.000 0.276 149 L C -1.644 175.204 176.870 -0.037 0.000 1.121 149 L CA -1.430 53.335 54.840 -0.125 0.000 0.845 149 L CB 0.158 42.131 42.059 -0.144 0.000 1.143 149 L HN 0.600 nan 8.230 nan 0.000 0.452 150 P HA 0.154 nan 4.420 nan 0.000 0.293 150 P C 0.104 177.341 177.300 -0.105 0.000 1.304 150 P CA -0.505 62.531 63.100 -0.106 0.000 0.767 150 P CB 0.915 32.440 31.700 -0.292 0.000 1.247 151 E N -0.354 119.770 120.200 -0.128 0.000 2.204 151 E HA -0.187 4.160 4.350 -0.006 0.000 0.194 151 E C 1.671 178.221 176.600 -0.083 0.000 0.989 151 E CA 1.079 57.423 56.400 -0.094 0.000 0.824 151 E CB -0.109 29.541 29.700 -0.082 0.000 0.756 151 E HN 0.470 nan 8.360 nan 0.000 0.477 152 E N 0.930 121.062 120.200 -0.114 0.000 2.147 152 E HA -0.217 4.130 4.350 -0.006 0.000 0.199 152 E C 1.299 177.923 176.600 0.039 0.000 1.005 152 E CA 1.847 58.225 56.400 -0.038 0.000 0.810 152 E CB -0.005 29.663 29.700 -0.052 0.000 0.736 152 E HN 0.311 nan 8.360 nan 0.000 0.460 153 D N -1.578 118.849 120.400 0.045 0.000 2.144 153 D HA -0.079 4.557 4.640 -0.006 0.000 0.207 153 D C 1.960 178.169 176.300 -0.153 0.000 0.970 153 D CA 1.813 55.830 54.000 0.027 0.000 0.853 153 D CB -0.261 40.589 40.800 0.084 0.000 1.007 153 D HN 0.251 nan 8.370 nan 0.000 0.469 154 T N -1.902 112.538 114.554 -0.190 0.000 3.023 154 T HA 0.064 4.410 4.350 -0.006 0.000 0.266 154 T C 1.570 176.197 174.700 -0.122 0.000 1.093 154 T CA 0.719 62.664 62.100 -0.258 0.000 1.129 154 T CB 0.159 68.929 68.868 -0.163 0.000 0.899 154 T HN -0.171 nan 8.240 nan 0.000 0.491 155 K N -0.227 120.128 120.400 -0.075 0.000 2.436 155 K HA 0.530 4.847 4.320 -0.006 0.000 0.198 155 K C 1.651 178.236 176.600 -0.025 0.000 1.174 155 K CA 0.186 56.450 56.287 -0.038 0.000 0.951 155 K CB 0.145 32.626 32.500 -0.032 0.000 1.040 155 K HN 0.325 nan 8.250 nan 0.000 0.536 156 L N -0.356 120.854 121.223 -0.021 0.000 2.471 156 L HA 0.172 4.509 4.340 -0.006 0.000 0.186 156 L C 1.782 178.655 176.870 0.006 0.000 1.191 156 L CA 0.356 55.195 54.840 -0.001 0.000 0.835 156 L CB -0.257 41.809 42.059 0.011 0.000 1.092 156 L HN -0.131 nan 8.230 nan 0.000 0.495 157 K N 0.659 121.075 120.400 0.027 0.000 2.002 157 K HA -0.083 4.234 4.320 -0.006 0.000 0.209 157 K C 2.032 178.637 176.600 0.009 0.000 1.048 157 K CA 1.498 57.820 56.287 0.059 0.000 0.930 157 K CB -0.217 32.381 32.500 0.163 0.000 0.714 157 K HN 0.133 nan 8.250 nan 0.000 0.438 158 I N 0.958 121.485 120.570 -0.071 0.000 2.163 158 I HA -0.217 3.950 4.170 -0.006 0.000 0.243 158 I C -1.006 175.059 176.117 -0.086 0.000 1.085 158 I CA 1.223 62.411 61.300 -0.186 0.000 1.347 158 I CB -0.940 36.813 38.000 -0.412 0.000 1.044 158 I HN 0.105 nan 8.210 nan 0.000 0.408 159 P HA -0.148 nan 4.420 nan 0.000 0.217 159 P C 1.927 179.247 177.300 0.033 0.000 1.150 159 P CA 1.430 64.572 63.100 0.070 0.000 0.832 159 P CB 0.007 31.726 31.700 0.032 0.000 0.787 160 L N -1.500 119.719 121.223 -0.007 0.000 2.093 160 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 160 L C 2.397 179.217 176.870 -0.084 0.000 1.085 160 L CA 1.221 56.046 54.840 -0.025 0.000 0.755 160 L CB -0.700 41.353 42.059 -0.009 0.000 0.904 160 L HN -0.062 nan 8.230 nan 0.000 0.435 161 I N -1.069 119.438 120.570 -0.105 0.000 2.142 161 I HA -0.327 3.840 4.170 -0.006 0.000 0.240 161 I C 2.643 178.642 176.117 -0.197 0.000 1.078 161 I CA 1.107 62.295 61.300 -0.186 0.000 1.343 161 I CB -0.596 37.307 38.000 -0.162 0.000 1.046 161 I HN 0.293 nan 8.210 nan 0.000 0.405 162 H N 1.084 120.098 119.070 -0.093 0.000 2.357 162 H HA -0.168 4.384 4.556 -0.006 0.000 0.296 162 H C 2.512 177.783 175.328 -0.095 0.000 1.108 162 H CA 1.623 57.622 56.048 -0.082 0.000 1.273 162 H CB -0.261 29.469 29.762 -0.054 0.000 1.367 162 H HN 0.332 nan 8.280 nan 0.000 0.498 163 R N 0.103 120.620 120.500 0.028 0.000 2.075 163 R HA -0.021 4.315 4.340 -0.006 0.000 0.232 163 R C 2.649 178.892 176.300 -0.095 0.000 1.126 163 R CA 0.978 57.066 56.100 -0.020 0.000 0.963 163 R CB -0.219 30.075 30.300 -0.010 0.000 0.858 163 R HN 0.228 nan 8.270 nan 0.000 0.435 164 A N 1.448 124.119 122.820 -0.248 0.000 1.883 164 A HA -0.155 4.162 4.320 -0.006 0.000 0.217 164 A C 2.154 179.533 177.584 -0.342 0.000 1.186 164 A CA 1.316 53.022 52.037 -0.552 0.000 0.624 164 A CB -0.650 17.556 19.000 -1.323 0.000 0.822 164 A HN 0.179 nan 8.150 nan 0.000 0.444 165 L N -1.080 120.005 121.223 -0.230 0.000 2.141 165 L HA -0.190 4.147 4.340 -0.006 0.000 0.209 165 L C 2.782 179.634 176.870 -0.031 0.000 1.094 165 L CA 1.676 56.453 54.840 -0.105 0.000 0.763 165 L CB -0.687 41.329 42.059 -0.072 0.000 0.908 165 L HN 0.508 nan 8.230 nan 0.000 0.437 166 Q N 0.927 120.715 119.800 -0.021 0.000 2.119 166 Q HA -0.139 4.197 4.340 -0.006 0.000 0.201 166 Q C 2.113 178.125 176.000 0.019 0.000 0.972 166 Q CA 1.578 57.385 55.803 0.005 0.000 0.847 166 Q CB -0.171 28.571 28.738 0.006 0.000 0.903 166 Q HN 0.483 nan 8.270 nan 0.000 0.433 167 L N -0.179 121.059 121.223 0.026 0.000 2.240 167 L HA 0.204 4.541 4.340 -0.006 0.000 0.211 167 L C 0.801 177.729 176.870 0.097 0.000 1.106 167 L CA 0.143 55.025 54.840 0.069 0.000 0.793 167 L CB -0.386 41.738 42.059 0.108 0.000 0.927 167 L HN 0.126 nan 8.230 nan 0.000 0.446 168 A N -0.359 122.521 122.820 0.099 0.000 2.388 168 A HA 0.176 4.493 4.320 -0.006 0.000 0.257 168 A C 0.796 178.426 177.584 0.076 0.000 1.095 168 A CA -0.421 51.693 52.037 0.127 0.000 0.791 168 A CB 0.598 19.691 19.000 0.155 0.000 1.029 168 A HN 0.177 nan 8.150 nan 0.000 0.489 169 Q N 1.218 121.059 119.800 0.068 0.000 2.163 169 Q HA -0.004 4.332 4.340 -0.006 0.000 0.198 169 Q C 0.241 176.263 176.000 0.037 0.000 0.954 169 Q CA 0.933 56.764 55.803 0.046 0.000 0.851 169 Q CB -0.117 28.645 28.738 0.039 0.000 0.928 169 Q HN 0.757 nan 8.270 nan 0.000 0.459 170 R N 2.540 123.065 120.500 0.042 0.000 2.491 170 R HA 0.180 4.517 4.340 -0.006 0.000 0.283 170 R C -2.124 174.192 176.300 0.028 0.000 1.072 170 R CA -1.475 54.641 56.100 0.028 0.000 1.048 170 R CB -0.211 30.106 30.300 0.029 0.000 0.983 170 R HN 0.040 nan 8.270 nan 0.000 0.450 171 P HA -0.055 nan 4.420 nan 0.000 0.264 171 P C -0.575 176.720 177.300 -0.008 0.000 1.183 171 P CA 0.142 63.240 63.100 -0.004 0.000 0.763 171 P CB 0.532 32.221 31.700 -0.018 0.000 0.807 172 V N 2.859 122.771 119.914 -0.005 0.000 2.532 172 V HA 0.287 4.403 4.120 -0.006 0.000 0.295 172 V C 0.570 176.642 176.094 -0.036 0.000 1.041 172 V CA -0.291 62.011 62.300 0.003 0.000 0.926 172 V CB 1.629 33.470 31.823 0.029 0.000 0.992 172 V HN 0.492 nan 8.190 nan 0.000 0.457 173 S N 4.877 120.546 115.700 -0.053 0.000 2.437 173 S HA 0.651 5.118 4.470 -0.006 0.000 0.305 173 S C -0.417 174.236 174.600 0.088 0.000 1.109 173 S CA -0.498 57.688 58.200 -0.024 0.000 1.099 173 S CB 0.787 63.816 63.200 -0.285 0.000 1.004 173 S HN 0.490 nan 8.310 nan 0.000 0.475 174 L N 3.523 124.782 121.223 0.059 0.000 2.312 174 L HA 0.598 4.934 4.340 -0.006 0.000 0.281 174 L C -0.595 176.514 176.870 0.397 0.000 1.070 174 L CA -0.844 53.991 54.840 -0.008 0.000 0.805 174 L CB 0.741 42.356 42.059 -0.740 0.000 1.174 174 L HN 0.413 nan 8.230 nan 0.000 0.434 175 L N 3.174 124.699 121.223 0.505 0.000 2.376 175 L HA 0.801 5.138 4.340 -0.006 0.000 0.275 175 L C -0.472 176.669 176.870 0.451 0.000 0.987 175 L CA -0.184 54.927 54.840 0.452 0.000 0.828 175 L CB 1.533 43.811 42.059 0.364 0.000 1.249 175 L HN 0.658 nan 8.230 nan 0.000 0.409 176 A N 3.249 126.198 122.820 0.214 0.000 2.324 176 A HA 0.917 5.233 4.320 -0.006 0.000 0.330 176 A C -0.705 176.839 177.584 -0.066 0.000 1.165 176 A CA -0.433 51.568 52.037 -0.060 0.000 0.813 176 A CB 1.045 19.660 19.000 -0.642 0.000 1.197 176 A HN 0.724 nan 8.150 nan 0.000 0.484 177 S N 2.984 118.682 115.700 -0.002 0.000 2.619 177 S HA 0.662 5.129 4.470 -0.006 0.000 0.280 177 S C -3.082 171.587 174.600 0.115 0.000 1.150 177 S CA -0.891 57.324 58.200 0.026 0.000 0.978 177 S CB 2.119 65.348 63.200 0.048 0.000 1.041 177 S HN 0.641 nan 8.310 nan 0.000 0.485 178 P HA 0.290 nan 4.420 nan 0.000 0.286 178 P C 0.077 177.526 177.300 0.248 0.000 1.261 178 P CA -0.673 62.526 63.100 0.164 0.000 0.821 178 P CB 1.150 32.895 31.700 0.074 0.000 1.013 179 W N 0.606 121.919 121.300 0.022 0.000 2.601 179 W HA 0.041 4.697 4.660 -0.006 0.000 0.292 179 W C 0.813 177.317 176.519 -0.025 0.000 1.153 179 W CA 0.718 58.091 57.345 0.046 0.000 1.448 179 W CB 0.225 29.755 29.460 0.116 0.000 1.113 179 W HN 0.244 nan 8.180 nan 0.000 0.548 180 T N 0.087 114.727 114.554 0.143 0.000 2.916 180 T HA 0.326 4.673 4.350 -0.006 0.000 0.292 180 T C -0.103 174.375 174.700 -0.370 0.000 1.055 180 T CA -0.456 61.559 62.100 -0.142 0.000 1.009 180 T CB 1.526 70.312 68.868 -0.137 0.000 1.118 180 T HN -0.060 nan 8.240 nan 0.000 0.497 181 S N 3.396 118.573 115.700 -0.872 0.000 2.632 181 S HA 0.582 5.048 4.470 -0.006 0.000 0.267 181 S C -2.703 171.451 174.600 -0.743 0.000 1.276 181 S CA -1.181 56.224 58.200 -1.325 0.000 0.998 181 S CB 0.207 62.277 63.200 -1.885 0.000 0.953 181 S HN 0.541 nan 8.310 nan 0.000 0.547 182 P HA -0.018 nan 4.420 nan 0.000 0.263 182 P C 1.179 178.053 177.300 -0.710 0.000 1.168 182 P CA 0.461 63.177 63.100 -0.641 0.000 0.759 182 P CB 0.172 31.231 31.700 -1.069 0.000 0.782 183 T N -0.628 113.697 114.554 -0.381 0.000 3.007 183 T HA -0.131 4.216 4.350 -0.006 0.000 0.270 183 T C 1.245 175.845 174.700 -0.167 0.000 1.107 183 T CA 0.601 62.557 62.100 -0.240 0.000 1.118 183 T CB -0.663 68.158 68.868 -0.077 0.000 0.889 183 T HN 0.579 nan 8.240 nan 0.000 0.506 184 W N 0.859 122.097 121.300 -0.103 0.000 2.905 184 W HA 0.351 5.007 4.660 -0.006 0.000 0.251 184 W C 0.884 177.386 176.519 -0.030 0.000 1.305 184 W CA -0.470 56.835 57.345 -0.067 0.000 1.465 184 W CB -0.785 28.629 29.460 -0.076 0.000 1.122 184 W HN 0.239 nan 8.180 nan 0.000 0.659 185 L N 0.967 121.915 121.223 -0.458 0.000 2.591 185 L HA 0.150 4.487 4.340 -0.006 0.000 0.228 185 L C 0.601 177.230 176.870 -0.401 0.000 1.133 185 L CA 0.859 55.493 54.840 -0.342 0.000 0.880 185 L CB -0.337 41.353 42.059 -0.615 0.000 1.033 185 L HN -0.229 nan 8.230 nan 0.000 0.450 186 K N -0.857 119.325 120.400 -0.363 0.000 2.208 186 K HA 0.252 4.569 4.320 -0.006 0.000 0.247 186 K C 1.125 177.566 176.600 -0.265 0.000 0.953 186 K CA -0.152 55.917 56.287 -0.363 0.000 0.837 186 K CB 1.779 34.068 32.500 -0.352 0.000 1.131 186 K HN -0.124 nan 8.250 nan 0.000 0.431 187 T N -1.921 112.479 114.554 -0.256 0.000 2.915 187 T HA -0.151 4.196 4.350 -0.006 0.000 0.269 187 T C 1.129 175.750 174.700 -0.133 0.000 1.071 187 T CA 1.352 63.339 62.100 -0.190 0.000 1.132 187 T CB -0.246 68.518 68.868 -0.173 0.000 0.878 187 T HN 0.667 nan 8.240 nan 0.000 0.479 188 N N 0.961 119.580 118.700 -0.134 0.000 2.205 188 N HA 0.173 4.909 4.740 -0.006 0.000 0.201 188 N C 1.458 176.923 175.510 -0.076 0.000 1.128 188 N CA 0.474 53.468 53.050 -0.093 0.000 0.867 188 N CB -0.426 38.006 38.487 -0.091 0.000 0.996 188 N HN 0.537 nan 8.380 nan 0.000 0.503 189 G N 0.151 108.898 108.800 -0.089 0.000 2.379 189 G HA2 -0.075 3.882 3.960 -0.006 0.000 0.297 189 G HA3 -0.075 3.882 3.960 -0.006 0.000 0.297 189 G C 0.053 174.922 174.900 -0.051 0.000 1.004 189 G CA 0.653 45.719 45.100 -0.057 0.000 0.921 189 G HN 0.899 nan 8.290 nan 0.000 0.511 190 A N -1.550 121.225 122.820 -0.075 0.000 2.475 190 A HA 0.848 5.164 4.320 -0.006 0.000 0.301 190 A C 1.197 178.734 177.584 -0.078 0.000 1.059 190 A CA 0.241 52.246 52.037 -0.055 0.000 0.710 190 A CB 1.364 20.348 19.000 -0.027 0.000 1.288 190 A HN 1.488 nan 8.150 nan 0.000 0.408 191 V N -0.519 119.359 119.914 -0.059 0.000 2.759 191 V HA -0.007 4.110 4.120 -0.006 0.000 0.256 191 V C 0.680 176.780 176.094 0.010 0.000 1.080 191 V CA 1.900 64.164 62.300 -0.061 0.000 1.101 191 V CB -1.576 30.207 31.823 -0.067 0.000 0.698 191 V HN 0.934 nan 8.190 nan 0.000 0.477 192 N N 0.246 118.976 118.700 0.050 0.000 3.184 192 N HA 0.649 5.385 4.740 -0.006 0.000 0.353 192 N C 0.455 175.982 175.510 0.029 0.000 1.441 192 N CA 0.181 53.285 53.050 0.090 0.000 0.723 192 N CB 0.560 39.151 38.487 0.174 0.000 1.547 192 N HN 0.941 nan 8.380 nan 0.000 0.624 193 G N -0.470 108.355 108.800 0.042 0.000 2.855 193 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.352 193 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.352 193 G C -0.787 174.101 174.900 -0.020 0.000 1.415 193 G CA -0.103 45.004 45.100 0.012 0.000 0.871 193 G HN 0.880 nan 8.290 nan 0.000 0.543 194 K N 0.552 120.931 120.400 -0.036 0.000 2.383 194 K HA 0.528 4.845 4.320 -0.006 0.000 0.286 194 K C 0.510 177.049 176.600 -0.103 0.000 1.051 194 K CA 0.574 56.818 56.287 -0.071 0.000 0.974 194 K CB -0.138 32.330 32.500 -0.055 0.000 0.968 194 K HN 1.785 nan 8.250 nan 0.000 0.475 195 G N 1.939 110.650 108.800 -0.148 0.000 2.498 195 G HA2 0.240 4.196 3.960 -0.006 0.000 0.301 195 G HA3 0.240 4.196 3.960 -0.006 0.000 0.301 195 G C -1.315 173.421 174.900 -0.274 0.000 1.577 195 G CA -0.623 44.364 45.100 -0.189 0.000 0.868 195 G HN 0.641 nan 8.290 nan 0.000 0.599 196 S N 0.791 116.308 115.700 -0.304 0.000 2.806 196 S HA 0.816 5.283 4.470 -0.006 0.000 0.315 196 S C 0.169 174.480 174.600 -0.481 0.000 1.127 196 S CA -0.991 56.936 58.200 -0.455 0.000 0.918 196 S CB 1.139 64.133 63.200 -0.343 0.000 1.240 196 S HN 0.741 nan 8.310 nan 0.000 0.552 197 L N 1.332 122.174 121.223 -0.635 0.000 2.514 197 L HA 0.181 4.517 4.340 -0.006 0.000 0.280 197 L C 0.650 177.301 176.870 -0.365 0.000 1.223 197 L CA -0.044 54.441 54.840 -0.591 0.000 0.864 197 L CB 0.119 41.670 42.059 -0.847 0.000 1.118 197 L HN 0.663 nan 8.230 nan 0.000 0.494 198 K N 1.817 121.936 120.400 -0.467 0.000 2.355 198 K HA 0.358 4.674 4.320 -0.006 0.000 0.270 198 K C 0.762 177.241 176.600 -0.202 0.000 1.003 198 K CA 0.583 56.550 56.287 -0.533 0.000 0.957 198 K CB 0.578 32.378 32.500 -1.167 0.000 0.939 198 K HN 0.821 nan 8.250 nan 0.000 0.482 199 G N 1.307 110.069 108.800 -0.063 0.000 2.509 199 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.259 199 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.259 199 G C -0.805 174.174 174.900 0.131 0.000 1.169 199 G CA -0.218 44.966 45.100 0.141 0.000 0.953 199 G HN 0.551 nan 8.290 nan 0.000 0.563 200 Q N 0.272 120.117 119.800 0.074 0.000 2.418 200 Q HA 0.567 4.903 4.340 -0.006 0.000 0.282 200 Q C -2.773 172.831 176.000 -0.660 0.000 1.044 200 Q CA -1.516 54.121 55.803 -0.276 0.000 0.813 200 Q CB 2.960 31.605 28.738 -0.154 0.000 1.428 200 Q HN 0.456 nan 8.270 nan 0.000 0.402 201 P HA -0.030 nan 4.420 nan 0.000 0.264 201 P C 0.397 177.605 177.300 -0.155 0.000 1.179 201 P CA 1.767 64.591 63.100 -0.460 0.000 0.763 201 P CB 0.478 32.125 31.700 -0.088 0.000 0.806 202 G N 1.689 110.493 108.800 0.007 0.000 2.268 202 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.240 202 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.240 202 G C 0.247 175.189 174.900 0.071 0.000 1.010 202 G CA 0.376 45.500 45.100 0.040 0.000 0.618 202 G HN 0.722 nan 8.290 nan 0.000 0.516 203 D N 0.300 120.755 120.400 0.091 0.000 2.447 203 D HA 0.409 5.046 4.640 -0.006 0.000 0.265 203 D C 1.845 178.236 176.300 0.151 0.000 1.250 203 D CA -0.287 53.781 54.000 0.113 0.000 1.046 203 D CB 0.178 41.063 40.800 0.142 0.000 1.095 203 D HN 0.279 nan 8.370 nan 0.000 0.555 204 I N -0.626 119.938 120.570 -0.011 0.000 2.286 204 I HA -0.295 3.872 4.170 -0.006 0.000 0.248 204 I C 1.651 177.794 176.117 0.042 0.000 1.115 204 I CA 1.092 62.319 61.300 -0.122 0.000 1.392 204 I CB -0.088 37.624 38.000 -0.479 0.000 1.065 204 I HN 0.348 nan 8.210 nan 0.000 0.418 205 Y N 0.206 120.661 120.300 0.257 0.000 2.114 205 Y HA -0.316 4.230 4.550 -0.006 0.000 0.284 205 Y C 2.611 178.677 175.900 0.276 0.000 1.143 205 Y CA 2.077 60.362 58.100 0.309 0.000 1.135 205 Y CB -0.808 37.770 38.460 0.197 0.000 0.980 205 Y HN 0.256 nan 8.280 nan 0.000 0.499 206 H N -0.774 118.549 119.070 0.422 0.000 2.389 206 H HA -0.127 4.426 4.556 -0.006 0.000 0.299 206 H C 2.093 177.709 175.328 0.481 0.000 1.081 206 H CA 1.455 57.781 56.048 0.463 0.000 1.345 206 H CB -0.102 29.933 29.762 0.456 0.000 1.393 206 H HN 0.258 nan 8.280 nan 0.000 0.520 207 Q N -0.186 119.881 119.800 0.446 0.000 2.119 207 Q HA -0.075 4.261 4.340 -0.006 0.000 0.201 207 Q C 2.160 178.365 176.000 0.341 0.000 0.972 207 Q CA 1.516 57.509 55.803 0.317 0.000 0.847 207 Q CB -0.299 28.560 28.738 0.202 0.000 0.903 207 Q HN 0.490 nan 8.270 nan 0.000 0.433 208 T N 0.641 115.437 114.554 0.403 0.000 2.737 208 T HA -0.161 4.186 4.350 -0.006 0.000 0.265 208 T C 1.265 176.277 174.700 0.520 0.000 1.038 208 T CA 0.919 63.296 62.100 0.462 0.000 1.144 208 T CB -0.459 68.758 68.868 0.582 0.000 0.866 208 T HN 0.498 nan 8.240 nan 0.000 0.434 209 W N 1.763 123.225 121.300 0.269 0.000 2.318 209 W HA -0.233 4.424 4.660 -0.006 0.000 0.313 209 W C 2.553 179.377 176.519 0.509 0.000 1.221 209 W CA 1.067 58.559 57.345 0.245 0.000 1.266 209 W CB -0.233 29.264 29.460 0.061 0.000 1.150 209 W HN 0.299 nan 8.180 nan 0.000 0.496 210 A N 0.529 123.619 122.820 0.450 0.000 1.930 210 A HA -0.204 4.112 4.320 -0.006 0.000 0.217 210 A C 2.013 179.704 177.584 0.177 0.000 1.175 210 A CA 1.563 53.724 52.037 0.206 0.000 0.627 210 A CB -0.990 18.060 19.000 0.083 0.000 0.815 210 A HN 0.365 nan 8.150 nan 0.000 0.443 211 R N -1.983 118.650 120.500 0.222 0.000 2.096 211 R HA -0.183 4.154 4.340 -0.006 0.000 0.235 211 R C 1.990 178.385 176.300 0.158 0.000 1.127 211 R CA 1.753 57.956 56.100 0.172 0.000 0.968 211 R CB -0.418 30.004 30.300 0.204 0.000 0.861 211 R HN 0.707 nan 8.270 nan 0.000 0.440 212 Y N 0.164 120.525 120.300 0.102 0.000 2.128 212 Y HA -0.285 4.262 4.550 -0.006 0.000 0.284 212 Y C 1.756 177.623 175.900 -0.056 0.000 1.154 212 Y CA 1.863 60.002 58.100 0.064 0.000 1.149 212 Y CB -0.361 38.207 38.460 0.179 0.000 0.976 212 Y HN -0.033 nan 8.280 nan 0.000 0.505 213 F N -0.713 119.212 119.950 -0.042 0.000 2.091 213 F HA -0.313 4.211 4.527 -0.006 0.000 0.299 213 F C 2.392 178.143 175.800 -0.082 0.000 1.103 213 F CA 1.876 59.811 58.000 -0.108 0.000 1.228 213 F CB -1.139 37.734 39.000 -0.212 0.000 0.984 213 F HN -0.105 nan 8.300 nan 0.000 0.477 214 V N -0.202 119.766 119.914 0.092 0.000 2.343 214 V HA -0.262 3.854 4.120 -0.006 0.000 0.247 214 V C 2.461 178.491 176.094 -0.106 0.000 1.051 214 V CA 1.581 63.898 62.300 0.029 0.000 1.036 214 V CB -0.525 31.339 31.823 0.068 0.000 0.654 214 V HN 0.204 nan 8.190 nan 0.000 0.451 215 K N -0.389 119.829 120.400 -0.304 0.000 2.063 215 K HA -0.186 4.131 4.320 -0.006 0.000 0.208 215 K C 2.039 178.250 176.600 -0.648 0.000 1.048 215 K CA 1.734 57.590 56.287 -0.720 0.000 0.928 215 K CB -0.765 30.808 32.500 -1.545 0.000 0.713 215 K HN 0.524 nan 8.250 nan 0.000 0.442 216 F N 1.962 121.611 119.950 -0.502 0.000 2.046 216 F HA -0.197 4.327 4.527 -0.006 0.000 0.297 216 F C 2.039 177.740 175.800 -0.165 0.000 1.123 216 F CA 1.391 59.296 58.000 -0.159 0.000 1.199 216 F CB -0.484 38.422 39.000 -0.155 0.000 0.972 216 F HN -0.121 nan 8.300 nan 0.000 0.474 217 L N 0.189 121.199 121.223 -0.354 0.000 2.043 217 L HA -0.266 4.071 4.340 -0.006 0.000 0.212 217 L C 2.257 178.889 176.870 -0.396 0.000 1.075 217 L CA 1.546 56.044 54.840 -0.569 0.000 0.752 217 L CB -1.029 40.517 42.059 -0.856 0.000 0.891 217 L HN 0.153 nan 8.230 nan 0.000 0.432 218 D N 0.271 120.573 120.400 -0.163 0.000 2.104 218 D HA -0.195 4.441 4.640 -0.006 0.000 0.194 218 D C 2.249 178.550 176.300 0.001 0.000 0.994 218 D CA 1.723 55.757 54.000 0.057 0.000 0.830 218 D CB -0.114 40.694 40.800 0.014 0.000 0.959 218 D HN 0.352 nan 8.370 nan 0.000 0.452 219 A N -0.061 122.731 122.820 -0.048 0.000 1.902 219 A HA -0.200 4.116 4.320 -0.006 0.000 0.217 219 A C 2.128 179.737 177.584 0.043 0.000 1.181 219 A CA 1.109 53.157 52.037 0.019 0.000 0.623 219 A CB -1.031 18.007 19.000 0.063 0.000 0.818 219 A HN 0.220 nan 8.150 nan 0.000 0.443 220 Y N -0.042 120.124 120.300 -0.223 0.000 2.224 220 Y HA -0.079 4.468 4.550 -0.006 0.000 0.289 220 Y C 2.871 178.776 175.900 0.007 0.000 1.146 220 Y CA 0.767 58.794 58.100 -0.122 0.000 1.182 220 Y CB -0.486 37.855 38.460 -0.198 0.000 0.983 220 Y HN 0.336 nan 8.280 nan 0.000 0.524 221 A N -0.172 122.724 122.820 0.126 0.000 1.972 221 A HA -0.207 4.109 4.320 -0.006 0.000 0.219 221 A C 2.025 179.647 177.584 0.064 0.000 1.169 221 A CA 1.782 53.889 52.037 0.117 0.000 0.635 221 A CB -0.573 18.536 19.000 0.182 0.000 0.810 221 A HN 0.490 nan 8.150 nan 0.000 0.446 222 E N -0.875 119.340 120.200 0.025 0.000 2.204 222 E HA -0.136 4.211 4.350 -0.006 0.000 0.195 222 E C 1.002 177.505 176.600 -0.162 0.000 0.990 222 E CA 0.881 57.239 56.400 -0.070 0.000 0.821 222 E CB -0.122 29.517 29.700 -0.100 0.000 0.750 222 E HN 0.703 nan 8.360 nan 0.000 0.477 223 H N 0.124 119.164 119.070 -0.050 0.000 2.567 223 H HA 0.176 4.728 4.556 -0.006 0.000 0.294 223 H C -0.108 175.284 175.328 0.107 0.000 1.050 223 H CA 0.244 56.283 56.048 -0.014 0.000 1.168 223 H CB 0.203 29.882 29.762 -0.138 0.000 1.422 223 H HN 0.038 nan 8.280 nan 0.000 0.562 224 K N 0.548 121.033 120.400 0.142 0.000 3.117 224 K HA -0.159 4.158 4.320 -0.006 0.000 0.269 224 K C -0.770 175.922 176.600 0.153 0.000 1.098 224 K CA 0.241 56.620 56.287 0.154 0.000 0.785 224 K CB -1.325 31.258 32.500 0.138 0.000 1.242 224 K HN 0.275 nan 8.250 nan 0.000 0.491 225 L N 1.097 122.371 121.223 0.086 0.000 2.356 225 L HA 0.357 4.693 4.340 -0.006 0.000 0.277 225 L C 0.074 176.969 176.870 0.042 0.000 0.996 225 L CA -0.951 53.890 54.840 0.001 0.000 0.822 225 L CB 1.742 43.780 42.059 -0.035 0.000 1.256 225 L HN 0.014 nan 8.230 nan 0.000 0.413 226 Q N 2.376 122.156 119.800 -0.033 0.000 2.306 226 Q HA 0.540 4.876 4.340 -0.006 0.000 0.265 226 Q C -1.185 174.757 176.000 -0.096 0.000 1.022 226 Q CA -0.565 55.258 55.803 0.034 0.000 0.853 226 Q CB 2.978 31.748 28.738 0.054 0.000 1.327 226 Q HN 0.319 nan 8.270 nan 0.000 0.449 227 F N 0.314 120.284 119.950 0.033 0.000 2.422 227 F HA 0.179 4.702 4.527 -0.006 0.000 0.333 227 F C 0.948 176.804 175.800 0.093 0.000 1.095 227 F CA -0.648 57.388 58.000 0.061 0.000 1.038 227 F CB 0.917 39.926 39.000 0.015 0.000 1.156 227 F HN 0.709 nan 8.300 nan 0.000 0.483 228 W N 3.390 124.747 121.300 0.093 0.000 2.480 228 W HA 0.464 5.121 4.660 -0.006 0.000 0.299 228 W C -0.218 176.323 176.519 0.038 0.000 1.187 228 W CA 1.005 58.366 57.345 0.026 0.000 1.347 228 W CB -0.103 29.341 29.460 -0.026 0.000 1.121 228 W HN 0.431 nan 8.180 nan 0.000 0.533 229 A N 0.317 122.886 122.820 -0.419 0.000 2.593 229 A HA 0.646 4.962 4.320 -0.006 0.000 0.290 229 A C -1.212 176.222 177.584 -0.250 0.000 1.126 229 A CA -0.201 51.433 52.037 -0.673 0.000 0.695 229 A CB 1.037 19.137 19.000 -1.501 0.000 1.290 229 A HN 0.556 nan 8.150 nan 0.000 0.414 230 V N -1.478 118.287 119.914 -0.249 0.000 2.914 230 V HA 0.936 5.053 4.120 -0.006 0.000 0.314 230 V C -0.011 176.006 176.094 -0.128 0.000 1.084 230 V CA 0.056 62.279 62.300 -0.130 0.000 0.963 230 V CB 1.311 33.120 31.823 -0.024 0.000 1.025 230 V HN 1.588 nan 8.190 nan 0.000 0.432 231 T N 0.092 114.613 114.554 -0.054 0.000 2.927 231 T HA 0.722 5.068 4.350 -0.006 0.000 0.281 231 T C 1.093 175.797 174.700 0.006 0.000 0.998 231 T CA -0.059 62.003 62.100 -0.063 0.000 1.019 231 T CB 1.654 70.476 68.868 -0.077 0.000 1.061 231 T HN 1.607 nan 8.240 nan 0.000 0.518 232 A N 0.347 123.124 122.820 -0.072 0.000 2.119 232 A HA 0.346 4.663 4.320 -0.006 0.000 0.217 232 A C 0.771 178.376 177.584 0.035 0.000 1.153 232 A CA 1.111 53.106 52.037 -0.071 0.000 0.692 232 A CB -0.817 18.095 19.000 -0.146 0.000 0.799 232 A HN 1.038 nan 8.150 nan 0.000 0.458 233 E N -1.670 118.513 120.200 -0.029 0.000 3.419 233 E HA 0.069 4.416 4.350 -0.006 0.000 0.330 233 E C -1.248 175.202 176.600 -0.250 0.000 1.127 233 E CA -0.266 56.097 56.400 -0.061 0.000 0.899 233 E CB -0.511 29.113 29.700 -0.127 0.000 1.169 233 E HN 0.210 nan 8.360 nan 0.000 0.498 234 N N 3.336 121.797 118.700 -0.398 0.000 2.468 234 N HA 0.107 4.843 4.740 -0.006 0.000 0.265 234 N C -0.697 174.454 175.510 -0.599 0.000 1.199 234 N CA 0.830 53.464 53.050 -0.693 0.000 0.928 234 N CB 0.376 37.920 38.487 -1.570 0.000 1.059 234 N HN 0.568 nan 8.380 nan 0.000 0.467 235 E N 1.743 121.588 120.200 -0.592 0.000 2.160 235 E HA -0.198 4.149 4.350 -0.006 0.000 0.180 235 E C -1.637 174.715 176.600 -0.412 0.000 1.452 235 E CA 0.103 56.188 56.400 -0.525 0.000 0.683 235 E CB -0.654 28.782 29.700 -0.441 0.000 1.072 235 E HN 0.697 nan 8.360 nan 0.000 0.332 236 P HA -0.256 nan 4.420 nan 0.000 0.218 236 P C 1.470 178.724 177.300 -0.077 0.000 1.146 236 P CA 1.844 64.896 63.100 -0.079 0.000 0.813 236 P CB 0.027 31.780 31.700 0.089 0.000 0.778 237 S N -0.094 115.490 115.700 -0.192 0.000 2.442 237 S HA -0.054 4.412 4.470 -0.006 0.000 0.236 237 S C 2.172 176.634 174.600 -0.231 0.000 1.007 237 S CA 0.978 59.109 58.200 -0.114 0.000 0.965 237 S CB -1.249 61.867 63.200 -0.141 0.000 0.773 237 S HN 0.156 nan 8.310 nan 0.000 0.504 238 A N 1.765 124.329 122.820 -0.427 0.000 1.972 238 A HA 0.258 4.575 4.320 -0.006 0.000 0.219 238 A C 2.196 179.346 177.584 -0.722 0.000 1.169 238 A CA 1.256 52.807 52.037 -0.810 0.000 0.635 238 A CB -1.373 16.826 19.000 -1.334 0.000 0.810 238 A HN 0.672 nan 8.150 nan 0.000 0.446 239 G N -0.995 107.539 108.800 -0.443 0.000 3.181 239 G HA2 0.303 4.260 3.960 -0.006 0.000 0.219 239 G HA3 0.303 4.260 3.960 -0.006 0.000 0.219 239 G C 0.956 175.741 174.900 -0.191 0.000 1.182 239 G CA 0.092 45.016 45.100 -0.294 0.000 0.791 239 G HN 0.422 nan 8.290 nan 0.000 0.537 240 L N -0.269 120.859 121.223 -0.158 0.000 2.607 240 L HA 0.399 4.736 4.340 -0.006 0.000 0.228 240 L C 0.420 177.247 176.870 -0.072 0.000 1.123 240 L CA 0.051 54.839 54.840 -0.088 0.000 0.890 240 L CB 0.121 42.160 42.059 -0.033 0.000 1.103 240 L HN 0.080 nan 8.230 nan 0.000 0.468 241 L N -0.396 120.773 121.223 -0.089 0.000 2.317 241 L HA 0.324 4.660 4.340 -0.006 0.000 0.281 241 L C 0.316 177.190 176.870 0.006 0.000 1.024 241 L CA -0.250 54.573 54.840 -0.028 0.000 0.810 241 L CB 2.007 44.067 42.059 0.001 0.000 1.240 241 L HN -0.088 nan 8.230 nan 0.000 0.427 242 S N 1.488 117.190 115.700 0.003 0.000 2.531 242 S HA 0.286 4.753 4.470 -0.006 0.000 0.279 242 S C 0.973 175.575 174.600 0.004 0.000 1.305 242 S CA 0.512 58.710 58.200 -0.004 0.000 1.058 242 S CB 0.905 64.097 63.200 -0.012 0.000 0.899 242 S HN 1.016 nan 8.310 nan 0.000 0.493 243 G N 2.506 111.304 108.800 -0.003 0.000 2.168 243 G HA2 -0.321 3.636 3.960 -0.006 0.000 0.257 243 G HA3 -0.321 3.636 3.960 -0.006 0.000 0.257 243 G C 0.029 174.904 174.900 -0.042 0.000 0.997 243 G CA 0.182 45.269 45.100 -0.022 0.000 0.708 243 G HN 0.795 nan 8.290 nan 0.000 0.520 244 Y N 1.674 121.897 120.300 -0.128 0.000 2.916 244 Y HA 0.151 4.698 4.550 -0.006 0.000 0.344 244 Y C 0.002 175.777 175.900 -0.208 0.000 1.282 244 Y CA -0.191 57.788 58.100 -0.203 0.000 1.604 244 Y CB 0.831 39.141 38.460 -0.249 0.000 1.207 244 Y HN 0.136 nan 8.280 nan 0.000 0.561 245 P HA -0.090 nan 4.420 nan 0.000 0.225 245 P C -0.489 176.682 177.300 -0.215 0.000 1.156 245 P CA 1.191 64.047 63.100 -0.406 0.000 0.787 245 P CB -0.013 31.449 31.700 -0.397 0.000 0.802 246 F N -2.621 117.212 119.950 -0.195 0.000 2.764 246 F HA 0.687 5.210 4.527 -0.005 0.000 0.347 246 F C -0.322 175.685 175.800 0.344 0.000 1.151 246 F CA -2.111 55.958 58.000 0.115 0.000 1.021 246 F CB -0.323 38.657 39.000 -0.034 0.000 1.438 246 F HN -0.474 nan 8.300 nan 0.000 0.516 247 Q N 0.940 121.161 119.800 0.702 0.000 2.304 247 Q HA 0.394 4.731 4.340 -0.006 0.000 0.315 247 Q C -0.335 175.913 176.000 0.413 0.000 1.075 247 Q CA 0.702 56.777 55.803 0.453 0.000 0.988 247 Q CB 0.252 29.224 28.738 0.389 0.000 1.146 247 Q HN 0.872 nan 8.270 nan 0.000 0.383 248 C N 0.298 119.684 119.300 0.144 0.000 3.306 248 C HA 0.853 5.310 4.460 -0.006 0.000 0.335 248 C C -1.757 173.150 174.990 -0.139 0.000 1.382 248 C CA -1.235 57.764 59.018 -0.032 0.000 1.254 248 C CB 0.779 28.403 27.740 -0.194 0.000 1.555 248 C HN 0.772 nan 8.230 nan 0.000 0.463 249 L N 1.886 122.999 121.223 -0.185 0.000 2.611 249 L HA 0.699 5.035 4.340 -0.006 0.000 0.263 249 L C 0.249 176.988 176.870 -0.218 0.000 0.969 249 L CA 0.385 55.065 54.840 -0.266 0.000 0.894 249 L CB 1.177 43.069 42.059 -0.279 0.000 1.229 249 L HN 1.391 nan 8.230 nan 0.000 0.416 250 G N 3.510 112.119 108.800 -0.317 0.000 2.365 250 G HA2 0.427 4.384 3.960 -0.006 0.000 0.249 250 G HA3 0.427 4.384 3.960 -0.006 0.000 0.249 250 G C -1.034 173.640 174.900 -0.377 0.000 1.288 250 G CA 0.106 45.068 45.100 -0.230 0.000 0.887 250 G HN 0.371 nan 8.290 nan 0.000 0.524 251 F N 0.301 120.206 119.950 -0.075 0.000 2.565 251 F HA 0.435 4.958 4.527 -0.006 0.000 0.313 251 F C 0.898 176.768 175.800 0.118 0.000 1.091 251 F CA -0.824 57.157 58.000 -0.030 0.000 0.915 251 F CB 2.237 41.207 39.000 -0.050 0.000 1.208 251 F HN 0.614 nan 8.300 nan 0.000 0.453 252 T N -0.390 114.298 114.554 0.224 0.000 2.849 252 T HA 0.249 4.596 4.350 -0.006 0.000 0.284 252 T C -1.950 172.529 174.700 -0.369 0.000 1.004 252 T CA -1.689 60.420 62.100 0.015 0.000 1.021 252 T CB 1.250 70.107 68.868 -0.019 0.000 1.013 252 T HN 0.307 nan 8.240 nan 0.000 0.527 253 P HA -0.129 nan 4.420 nan 0.000 0.216 253 P C 1.104 178.015 177.300 -0.649 0.000 1.150 253 P CA 1.266 63.408 63.100 -1.597 0.000 0.843 253 P CB 0.089 30.786 31.700 -1.670 0.000 0.787 254 E N -1.483 118.497 120.200 -0.366 0.000 2.072 254 E HA -0.193 4.154 4.350 -0.006 0.000 0.191 254 E C 2.226 178.832 176.600 0.010 0.000 0.985 254 E CA 1.017 57.323 56.400 -0.157 0.000 0.801 254 E CB -1.084 28.549 29.700 -0.110 0.000 0.750 254 E HN 0.499 nan 8.360 nan 0.000 0.452 255 H N -0.012 119.040 119.070 -0.030 0.000 2.353 255 H HA -0.143 4.410 4.556 -0.006 0.000 0.300 255 H C 2.269 177.777 175.328 0.300 0.000 1.090 255 H CA 1.444 57.585 56.048 0.154 0.000 1.327 255 H CB 0.263 30.136 29.762 0.184 0.000 1.383 255 H HN 0.149 nan 8.280 nan 0.000 0.508 256 Q N 0.759 120.723 119.800 0.273 0.000 2.061 256 Q HA -0.219 4.118 4.340 -0.006 0.000 0.204 256 Q C 2.572 178.626 176.000 0.089 0.000 0.984 256 Q CA 1.698 57.565 55.803 0.106 0.000 0.846 256 Q CB -0.098 28.652 28.738 0.021 0.000 0.902 256 Q HN 0.365 nan 8.270 nan 0.000 0.421 257 R N 0.077 120.574 120.500 -0.004 0.000 2.097 257 R HA -0.209 4.128 4.340 -0.006 0.000 0.236 257 R C 1.477 177.797 176.300 0.034 0.000 1.135 257 R CA 2.188 58.273 56.100 -0.026 0.000 0.934 257 R CB -0.350 29.901 30.300 -0.082 0.000 0.846 257 R HN 0.401 nan 8.270 nan 0.000 0.431 258 D N -0.229 120.230 120.400 0.097 0.000 2.144 258 D HA -0.157 4.479 4.640 -0.006 0.000 0.200 258 D C 1.658 178.073 176.300 0.192 0.000 0.978 258 D CA 0.943 55.011 54.000 0.113 0.000 0.833 258 D CB -0.397 40.457 40.800 0.089 0.000 0.961 258 D HN 0.220 nan 8.370 nan 0.000 0.470 259 F N 1.821 121.886 119.950 0.192 0.000 2.126 259 F HA -0.147 4.376 4.527 -0.006 0.000 0.299 259 F C 2.112 177.930 175.800 0.030 0.000 1.096 259 F CA 1.031 59.162 58.000 0.219 0.000 1.255 259 F CB -0.437 38.778 39.000 0.359 0.000 0.997 259 F HN -0.138 nan 8.300 nan 0.000 0.479 260 I N 0.165 120.577 120.570 -0.263 0.000 2.179 260 I HA -0.293 3.873 4.170 -0.006 0.000 0.242 260 I C 2.720 178.656 176.117 -0.300 0.000 1.088 260 I CA 1.252 62.301 61.300 -0.419 0.000 1.357 260 I CB -1.033 36.836 38.000 -0.219 0.000 1.051 260 I HN 0.240 nan 8.210 nan 0.000 0.409 261 A N 0.924 123.688 122.820 -0.094 0.000 1.858 261 A HA -0.167 4.149 4.320 -0.006 0.000 0.216 261 A C 2.393 179.950 177.584 -0.046 0.000 1.190 261 A CA 1.399 53.447 52.037 0.018 0.000 0.617 261 A CB -0.391 18.632 19.000 0.039 0.000 0.827 261 A HN 0.257 nan 8.150 nan 0.000 0.443 262 R N -0.246 120.218 120.500 -0.060 0.000 2.075 262 R HA 0.017 4.353 4.340 -0.006 0.000 0.226 262 R C 0.969 177.213 176.300 -0.094 0.000 1.114 262 R CA 1.519 57.595 56.100 -0.041 0.000 0.972 262 R CB -0.551 29.754 30.300 0.009 0.000 0.869 262 R HN 0.612 nan 8.270 nan 0.000 0.437 263 D N -0.239 120.055 120.400 -0.178 0.000 3.161 263 D HA -0.017 4.620 4.640 -0.006 0.000 0.287 263 D C 1.903 177.940 176.300 -0.438 0.000 1.343 263 D CA -0.075 53.813 54.000 -0.187 0.000 1.070 263 D CB -0.346 40.511 40.800 0.097 0.000 1.188 263 D HN -0.076 nan 8.370 nan 0.000 0.409 264 L N 1.968 122.680 121.223 -0.852 0.000 2.027 264 L HA 0.054 4.390 4.340 -0.006 0.000 0.206 264 L C 2.183 178.612 176.870 -0.735 0.000 1.074 264 L CA 2.125 56.414 54.840 -0.919 0.000 0.745 264 L CB -1.014 40.216 42.059 -1.381 0.000 0.898 264 L HN 0.102 nan 8.230 nan 0.000 0.433 265 G N -0.515 107.747 108.800 -0.897 0.000 2.453 265 G HA2 -0.171 3.785 3.960 -0.006 0.000 0.215 265 G HA3 -0.171 3.785 3.960 -0.006 0.000 0.215 265 G C -0.630 173.553 174.900 -1.195 0.000 1.201 265 G CA 0.829 45.093 45.100 -1.392 0.000 0.784 265 G HN 0.362 nan 8.290 nan 0.000 0.545 266 P HA -0.058 nan 4.420 nan 0.000 0.215 266 P C 2.019 179.183 177.300 -0.226 0.000 1.153 266 P CA 1.773 64.658 63.100 -0.358 0.000 0.853 266 P CB -0.243 31.336 31.700 -0.201 0.000 0.788 267 T N -0.398 114.006 114.554 -0.250 0.000 2.737 267 T HA -0.065 4.282 4.350 -0.006 0.000 0.265 267 T C 1.783 176.417 174.700 -0.110 0.000 1.038 267 T CA 1.028 63.044 62.100 -0.140 0.000 1.144 267 T CB -0.873 67.927 68.868 -0.114 0.000 0.866 267 T HN 0.046 nan 8.240 nan 0.000 0.434 268 L N 0.762 121.882 121.223 -0.172 0.000 2.056 268 L HA -0.064 4.272 4.340 -0.006 0.000 0.207 268 L C 3.083 179.950 176.870 -0.005 0.000 1.078 268 L CA 1.167 55.955 54.840 -0.086 0.000 0.749 268 L CB -0.714 41.256 42.059 -0.149 0.000 0.901 268 L HN 0.241 nan 8.230 nan 0.000 0.433 269 A N 0.301 123.100 122.820 -0.034 0.000 1.908 269 A HA -0.283 4.034 4.320 -0.006 0.000 0.218 269 A C 1.988 179.596 177.584 0.041 0.000 1.181 269 A CA 2.390 54.463 52.037 0.061 0.000 0.627 269 A CB -0.717 18.353 19.000 0.117 0.000 0.818 269 A HN 0.490 nan 8.150 nan 0.000 0.445 270 N N -0.407 118.295 118.700 0.002 0.000 2.398 270 N HA -0.001 4.735 4.740 -0.006 0.000 0.188 270 N C 0.651 176.168 175.510 0.011 0.000 1.122 270 N CA 0.788 53.835 53.050 -0.006 0.000 0.866 270 N CB -0.132 38.345 38.487 -0.017 0.000 0.970 270 N HN 0.532 nan 8.380 nan 0.000 0.462 271 S N -1.917 113.806 115.700 0.038 0.000 2.707 271 S HA 0.147 4.613 4.470 -0.006 0.000 0.276 271 S C 1.326 175.947 174.600 0.035 0.000 1.179 271 S CA -0.106 58.109 58.200 0.025 0.000 0.992 271 S CB 0.800 64.036 63.200 0.060 0.000 1.030 271 S HN 0.275 nan 8.310 nan 0.000 0.554 272 T N -1.979 112.488 114.554 -0.144 0.000 3.163 272 T HA 0.030 4.376 4.350 -0.006 0.000 0.260 272 T C 0.570 175.057 174.700 -0.355 0.000 1.156 272 T CA 0.585 62.561 62.100 -0.206 0.000 1.072 272 T CB -0.678 68.003 68.868 -0.311 0.000 0.937 272 T HN 0.762 nan 8.240 nan 0.000 0.528 273 H N 0.784 119.837 119.070 -0.028 0.000 2.487 273 H HA 0.188 4.740 4.556 -0.006 0.000 0.290 273 H C 1.479 176.727 175.328 -0.133 0.000 1.081 273 H CA 0.259 56.250 56.048 -0.096 0.000 1.116 273 H CB -0.346 29.395 29.762 -0.035 0.000 1.560 273 H HN 0.814 nan 8.280 nan 0.000 0.548 274 H N -0.596 118.498 119.070 0.041 0.000 2.489 274 H HA -0.067 4.485 4.556 -0.006 0.000 0.295 274 H C 1.345 176.680 175.328 0.012 0.000 1.082 274 H CA 1.108 57.167 56.048 0.017 0.000 1.295 274 H CB 0.041 29.803 29.762 0.002 0.000 1.380 274 H HN 0.042 nan 8.280 nan 0.000 0.548 275 N N 0.861 119.347 118.700 -0.357 0.000 2.396 275 N HA -0.028 4.709 4.740 -0.006 0.000 0.180 275 N C -0.038 175.419 175.510 -0.088 0.000 1.028 275 N CA 0.489 53.443 53.050 -0.161 0.000 0.893 275 N CB 0.041 38.414 38.487 -0.191 0.000 0.967 275 N HN 0.196 nan 8.380 nan 0.000 0.440 276 V N 3.263 123.137 119.914 -0.067 0.000 2.617 276 V HA -0.049 4.068 4.120 -0.006 0.000 0.304 276 V C 0.900 176.897 176.094 -0.162 0.000 1.040 276 V CA 0.021 62.272 62.300 -0.080 0.000 1.149 276 V CB 0.368 32.172 31.823 -0.031 0.000 0.914 276 V HN 0.137 nan 8.190 nan 0.000 0.487 277 R N 3.337 123.653 120.500 -0.307 0.000 2.531 277 R HA 0.534 4.870 4.340 -0.006 0.000 0.273 277 R C -0.538 175.588 176.300 -0.291 0.000 1.070 277 R CA -0.796 55.094 56.100 -0.350 0.000 1.112 277 R CB 0.959 30.917 30.300 -0.570 0.000 1.049 277 R HN 0.539 nan 8.270 nan 0.000 0.508 278 L N 2.610 123.728 121.223 -0.175 0.000 2.333 278 L HA 0.463 4.800 4.340 -0.006 0.000 0.280 278 L C -1.203 175.586 176.870 -0.134 0.000 1.004 278 L CA -0.272 54.465 54.840 -0.172 0.000 0.820 278 L CB 1.228 43.193 42.059 -0.156 0.000 1.247 278 L HN 0.424 nan 8.230 nan 0.000 0.416 279 L N 5.792 126.912 121.223 -0.172 0.000 2.346 279 L HA 0.616 4.952 4.340 -0.006 0.000 0.276 279 L C 0.114 176.912 176.870 -0.119 0.000 1.006 279 L CA -0.758 53.998 54.840 -0.139 0.000 0.817 279 L CB 1.802 43.763 42.059 -0.165 0.000 1.272 279 L HN 0.781 nan 8.230 nan 0.000 0.421 280 M N 1.587 121.131 119.600 -0.094 0.000 2.649 280 M HA 0.566 5.043 4.480 -0.006 0.000 0.294 280 M C 0.565 176.803 176.300 -0.103 0.000 1.206 280 M CA -0.379 54.873 55.300 -0.080 0.000 0.928 280 M CB 1.780 34.357 32.600 -0.038 0.000 1.571 280 M HN 0.497 nan 8.290 nan 0.000 0.501 281 L N 0.379 121.529 121.223 -0.122 0.000 3.639 281 L HA -0.352 3.985 4.340 -0.006 0.000 0.053 281 L C 0.343 176.946 176.870 -0.446 0.000 4.336 281 L CA 2.991 57.621 54.840 -0.350 0.000 0.628 281 L CB -1.835 40.053 42.059 -0.285 0.000 3.503 281 L HN 1.179 nan 8.230 nan 0.000 0.874 282 D N 0.500 120.692 120.400 -0.346 0.000 2.697 282 D HA -0.097 4.540 4.640 -0.006 0.000 0.235 282 D C -0.347 175.395 176.300 -0.929 0.000 1.167 282 D CA 1.475 55.202 54.000 -0.456 0.000 0.656 282 D CB -0.683 39.926 40.800 -0.319 0.000 1.025 282 D HN 0.703 nan 8.370 nan 0.000 0.419 283 D N -0.972 118.950 120.400 -0.797 0.000 2.692 283 D HA 0.145 4.782 4.640 -0.006 0.000 0.303 283 D C -0.535 175.544 176.300 -0.368 0.000 1.278 283 D CA -0.468 53.107 54.000 -0.708 0.000 0.852 283 D CB 0.666 41.044 40.800 -0.705 0.000 1.375 283 D HN -0.102 nan 8.370 nan 0.000 0.453 284 Q N 0.653 120.318 119.800 -0.225 0.000 2.349 284 Q HA 0.078 4.414 4.340 -0.006 0.000 0.287 284 Q C 1.019 176.949 176.000 -0.117 0.000 1.044 284 Q CA 0.320 56.080 55.803 -0.073 0.000 0.918 284 Q CB 0.261 28.979 28.738 -0.035 0.000 1.242 284 Q HN 0.509 nan 8.270 nan 0.000 0.405 285 R N 1.765 122.231 120.500 -0.057 0.000 2.316 285 R HA 0.009 4.346 4.340 -0.006 0.000 0.202 285 R C 1.617 177.886 176.300 -0.051 0.000 1.029 285 R CA 0.380 56.448 56.100 -0.054 0.000 1.018 285 R CB -0.277 30.007 30.300 -0.026 0.000 0.888 285 R HN 0.514 nan 8.270 nan 0.000 0.471 286 L N 0.968 122.151 121.223 -0.067 0.000 2.261 286 L HA -0.103 4.234 4.340 -0.006 0.000 0.216 286 L C 1.696 178.561 176.870 -0.008 0.000 1.114 286 L CA 1.277 56.084 54.840 -0.054 0.000 0.777 286 L CB -0.063 41.951 42.059 -0.075 0.000 0.910 286 L HN 0.378 nan 8.230 nan 0.000 0.440 287 L N -0.675 120.529 121.223 -0.033 0.000 2.554 287 L HA 0.022 4.358 4.340 -0.006 0.000 0.226 287 L C 0.625 177.587 176.870 0.153 0.000 1.137 287 L CA -0.037 54.826 54.840 0.039 0.000 0.863 287 L CB -0.105 41.784 42.059 -0.283 0.000 0.985 287 L HN 0.157 nan 8.230 nan 0.000 0.451 288 L N 0.996 122.268 121.223 0.083 0.000 2.357 288 L HA 0.249 4.586 4.340 -0.006 0.000 0.273 288 L C -1.256 175.689 176.870 0.124 0.000 1.080 288 L CA -1.487 53.427 54.840 0.123 0.000 0.803 288 L CB 1.110 43.215 42.059 0.076 0.000 1.174 288 L HN -0.188 nan 8.230 nan 0.000 0.443 289 P HA -0.058 nan 4.420 nan 0.000 0.245 289 P C 0.985 178.436 177.300 0.252 0.000 1.206 289 P CA 0.581 63.799 63.100 0.196 0.000 0.781 289 P CB 0.155 31.959 31.700 0.173 0.000 0.994 290 H N 0.037 119.198 119.070 0.152 0.000 2.252 290 H HA -0.197 4.355 4.556 -0.006 0.000 0.292 290 H C 1.517 176.936 175.328 0.151 0.000 1.082 290 H CA 2.233 58.363 56.048 0.137 0.000 1.229 290 H CB -1.162 28.674 29.762 0.123 0.000 1.353 290 H HN -0.007 nan 8.280 nan 0.000 0.488 291 W N 0.542 121.757 121.300 -0.141 0.000 2.290 291 W HA -0.263 4.393 4.660 -0.005 0.000 0.318 291 W C 3.008 179.419 176.519 -0.179 0.000 1.248 291 W CA 2.690 59.910 57.345 -0.209 0.000 1.263 291 W CB -0.983 28.407 29.460 -0.117 0.000 1.147 291 W HN 0.429 nan 8.180 nan 0.000 0.494 292 A N -0.412 122.478 122.820 0.117 0.000 1.930 292 A HA -0.182 4.135 4.320 -0.006 0.000 0.217 292 A C 1.968 179.461 177.584 -0.152 0.000 1.175 292 A CA 1.726 53.730 52.037 -0.056 0.000 0.627 292 A CB -0.582 18.431 19.000 0.022 0.000 0.815 292 A HN 0.294 nan 8.150 nan 0.000 0.443 293 K N -0.294 120.167 120.400 0.101 0.000 1.991 293 K HA -0.116 4.201 4.320 -0.006 0.000 0.212 293 K C 1.956 178.548 176.600 -0.013 0.000 1.049 293 K CA 1.634 58.033 56.287 0.186 0.000 0.932 293 K CB -0.622 32.008 32.500 0.217 0.000 0.717 293 K HN 0.295 nan 8.250 nan 0.000 0.441 294 V N 1.386 121.205 119.914 -0.158 0.000 2.231 294 V HA -0.277 3.840 4.120 -0.006 0.000 0.250 294 V C 2.409 178.390 176.094 -0.187 0.000 1.058 294 V CA 1.910 64.077 62.300 -0.222 0.000 1.022 294 V CB -0.575 30.990 31.823 -0.430 0.000 0.640 294 V HN 0.110 nan 8.190 nan 0.000 0.445 295 V N -0.500 119.286 119.914 -0.213 0.000 2.307 295 V HA -0.176 3.941 4.120 -0.006 0.000 0.245 295 V C 2.159 178.139 176.094 -0.190 0.000 1.045 295 V CA 1.932 64.126 62.300 -0.177 0.000 1.024 295 V CB -0.498 31.241 31.823 -0.139 0.000 0.651 295 V HN 0.439 nan 8.190 nan 0.000 0.449 296 L N 0.528 121.563 121.223 -0.313 0.000 2.418 296 L HA -0.032 4.305 4.340 -0.006 0.000 0.218 296 L C 2.543 179.301 176.870 -0.187 0.000 1.125 296 L CA 1.312 55.911 54.840 -0.402 0.000 0.835 296 L CB -0.732 40.755 42.059 -0.953 0.000 0.953 296 L HN 0.547 nan 8.230 nan 0.000 0.454 297 T N -4.108 110.411 114.554 -0.058 0.000 3.072 297 T HA -0.104 4.243 4.350 -0.006 0.000 0.266 297 T C 0.688 175.390 174.700 0.003 0.000 1.127 297 T CA 0.103 62.240 62.100 0.061 0.000 1.107 297 T CB -0.303 68.625 68.868 0.100 0.000 0.910 297 T HN 0.096 nan 8.240 nan 0.000 0.513 298 D N 2.650 123.027 120.400 -0.039 0.000 2.359 298 D HA 0.244 4.881 4.640 -0.006 0.000 0.230 298 D C -1.601 174.671 176.300 -0.047 0.000 1.118 298 D CA -2.855 51.123 54.000 -0.037 0.000 0.844 298 D CB 1.924 42.699 40.800 -0.043 0.000 1.059 298 D HN 0.025 nan 8.370 nan 0.000 0.493 299 P HA -0.070 nan 4.420 nan 0.000 0.230 299 P C 0.774 178.021 177.300 -0.088 0.000 1.158 299 P CA 0.567 63.630 63.100 -0.061 0.000 0.769 299 P CB 0.666 32.337 31.700 -0.048 0.000 0.807 300 E N -0.049 120.117 120.200 -0.056 0.000 2.230 300 E HA 0.066 4.413 4.350 -0.006 0.000 0.192 300 E C 2.102 178.714 176.600 0.021 0.000 0.987 300 E CA 0.820 57.197 56.400 -0.038 0.000 0.841 300 E CB -0.673 29.031 29.700 0.007 0.000 0.783 300 E HN 0.115 nan 8.360 nan 0.000 0.481 301 A N 0.434 123.259 122.820 0.007 0.000 1.878 301 A HA 0.152 4.468 4.320 -0.006 0.000 0.213 301 A C 2.331 179.903 177.584 -0.021 0.000 1.192 301 A CA 1.251 53.306 52.037 0.031 0.000 0.619 301 A CB -0.743 18.242 19.000 -0.026 0.000 0.837 301 A HN 0.276 nan 8.150 nan 0.000 0.446 302 A N 1.309 124.078 122.820 -0.085 0.000 1.940 302 A HA -0.218 4.098 4.320 -0.006 0.000 0.219 302 A C 2.030 179.536 177.584 -0.130 0.000 1.176 302 A CA 2.098 54.068 52.037 -0.112 0.000 0.631 302 A CB -0.624 18.312 19.000 -0.105 0.000 0.814 302 A HN 0.708 nan 8.150 nan 0.000 0.446 303 K N -1.957 118.310 120.400 -0.222 0.000 2.442 303 K HA -0.070 4.247 4.320 -0.006 0.000 0.198 303 K C 1.245 177.622 176.600 -0.372 0.000 1.042 303 K CA 1.499 57.593 56.287 -0.323 0.000 0.958 303 K CB -0.408 31.817 32.500 -0.458 0.000 0.766 303 K HN 0.597 nan 8.250 nan 0.000 0.474 304 Y N 0.792 121.045 120.300 -0.079 0.000 2.497 304 Y HA 0.165 4.712 4.550 -0.006 0.000 0.265 304 Y C 0.368 176.213 175.900 -0.092 0.000 1.111 304 Y CA -0.752 57.291 58.100 -0.095 0.000 1.288 304 Y CB 1.061 39.438 38.460 -0.137 0.000 1.082 304 Y HN -0.204 nan 8.280 nan 0.000 0.536 305 V N 0.988 120.925 119.914 0.038 0.000 2.385 305 V HA -0.000 4.117 4.120 -0.006 0.000 0.269 305 V C 0.638 176.747 176.094 0.026 0.000 1.043 305 V CA -0.189 62.109 62.300 -0.003 0.000 0.906 305 V CB 0.918 32.706 31.823 -0.058 0.000 0.995 305 V HN 0.314 nan 8.190 nan 0.000 0.467 306 H N 3.926 122.953 119.070 -0.073 0.000 2.497 306 H HA 0.393 4.945 4.556 -0.006 0.000 0.282 306 H C 0.726 176.036 175.328 -0.030 0.000 1.003 306 H CA 0.908 56.925 56.048 -0.052 0.000 1.307 306 H CB 0.568 30.282 29.762 -0.079 0.000 1.437 306 H HN 0.752 nan 8.280 nan 0.000 0.544 307 G N -0.738 107.971 108.800 -0.151 0.000 2.550 307 G HA2 0.426 4.383 3.960 -0.006 0.000 0.293 307 G HA3 0.426 4.383 3.960 -0.006 0.000 0.293 307 G C -1.664 173.191 174.900 -0.076 0.000 1.402 307 G CA -0.680 44.319 45.100 -0.168 0.000 0.784 307 G HN 0.127 nan 8.290 nan 0.000 0.482 308 I N 1.180 121.740 120.570 -0.018 0.000 2.410 308 I HA 0.554 4.720 4.170 -0.006 0.000 0.286 308 I C 0.458 176.610 176.117 0.057 0.000 1.009 308 I CA -0.794 60.506 61.300 0.000 0.000 1.111 308 I CB 1.871 39.879 38.000 0.015 0.000 1.262 308 I HN 0.649 nan 8.210 nan 0.000 0.443 309 A N 6.675 129.515 122.820 0.033 0.000 2.309 309 A HA 0.754 5.070 4.320 -0.006 0.000 0.298 309 A C -0.285 177.306 177.584 0.012 0.000 1.165 309 A CA -0.448 51.656 52.037 0.112 0.000 0.821 309 A CB 0.947 20.013 19.000 0.109 0.000 1.102 309 A HN 0.623 nan 8.150 nan 0.000 0.500 310 V N 0.986 120.928 119.914 0.047 0.000 2.735 310 V HA 0.632 4.749 4.120 -0.006 0.000 0.310 310 V C -0.522 175.640 176.094 0.113 0.000 1.061 310 V CA -0.694 61.609 62.300 0.004 0.000 0.913 310 V CB 1.183 33.002 31.823 -0.007 0.000 1.005 310 V HN 0.937 nan 8.190 nan 0.000 0.428 311 H N 3.585 122.600 119.070 -0.092 0.000 2.533 311 H HA 0.326 4.878 4.556 -0.006 0.000 0.343 311 H C -0.328 175.024 175.328 0.040 0.000 1.160 311 H CA -0.332 55.690 56.048 -0.043 0.000 1.218 311 H CB 2.137 31.978 29.762 0.131 0.000 1.566 311 H HN 0.991 nan 8.280 nan 0.000 0.522 312 W N 2.944 124.061 121.300 -0.305 0.000 3.290 312 W HA 0.025 4.681 4.660 -0.006 0.000 0.287 312 W C -0.079 176.339 176.519 -0.169 0.000 1.288 312 W CA -0.319 56.856 57.345 -0.283 0.000 1.725 312 W CB -1.078 28.166 29.460 -0.361 0.000 1.103 312 W HN 0.632 nan 8.180 nan 0.000 0.670 313 Y N 1.468 121.931 120.300 0.271 0.000 2.403 313 Y HA -0.047 4.499 4.550 -0.006 0.000 0.291 313 Y C 2.065 178.037 175.900 0.120 0.000 1.143 313 Y CA 1.438 59.605 58.100 0.112 0.000 1.257 313 Y CB -0.525 38.075 38.460 0.234 0.000 0.984 313 Y HN -0.087 nan 8.280 nan 0.000 0.550 314 L N -0.639 120.667 121.223 0.138 0.000 2.857 314 L HA 0.129 4.466 4.340 -0.006 0.000 0.249 314 L C 0.790 177.498 176.870 -0.270 0.000 1.172 314 L CA -0.121 54.645 54.840 -0.124 0.000 0.980 314 L CB 0.085 42.064 42.059 -0.133 0.000 1.299 314 L HN 0.007 nan 8.230 nan 0.000 0.535 315 D N 1.366 121.711 120.400 -0.092 0.000 2.190 315 D HA -0.243 4.393 4.640 -0.006 0.000 0.200 315 D C 1.947 178.204 176.300 -0.072 0.000 0.992 315 D CA 1.595 55.553 54.000 -0.071 0.000 0.854 315 D CB -0.077 40.712 40.800 -0.017 0.000 0.936 315 D HN 0.494 nan 8.370 nan 0.000 0.462 316 F N -0.423 119.475 119.950 -0.087 0.000 2.293 316 F HA 0.055 4.579 4.527 -0.005 0.000 0.300 316 F C 1.694 177.486 175.800 -0.013 0.000 1.086 316 F CA 0.638 58.611 58.000 -0.045 0.000 1.375 316 F CB -0.707 38.261 39.000 -0.052 0.000 1.045 316 F HN -0.088 nan 8.300 nan 0.000 0.516 317 L N 0.307 121.013 121.223 -0.861 0.000 2.592 317 L HA 0.404 4.740 4.340 -0.006 0.000 0.227 317 L C 0.715 177.423 176.870 -0.270 0.000 1.127 317 L CA 0.205 54.715 54.840 -0.551 0.000 0.884 317 L CB -0.200 41.464 42.059 -0.658 0.000 1.065 317 L HN 0.264 nan 8.230 nan 0.000 0.457 318 A N 0.504 123.192 122.820 -0.221 0.000 2.763 318 A HA 0.554 4.870 4.320 -0.006 0.000 0.325 318 A C -2.543 174.976 177.584 -0.109 0.000 1.209 318 A CA -1.208 50.745 52.037 -0.139 0.000 0.764 318 A CB 0.099 19.021 19.000 -0.130 0.000 1.120 318 A HN -0.140 nan 8.150 nan 0.000 0.463 319 P HA 0.024 nan 4.420 nan 0.000 0.261 319 P C 1.222 178.412 177.300 -0.183 0.000 1.165 319 P CA 0.908 63.945 63.100 -0.104 0.000 0.759 319 P CB 0.890 32.550 31.700 -0.068 0.000 0.772 320 A N 4.776 127.409 122.820 -0.313 0.000 1.978 320 A HA -0.238 4.078 4.320 -0.006 0.000 0.220 320 A C 2.093 179.295 177.584 -0.637 0.000 1.170 320 A CA 1.779 53.491 52.037 -0.541 0.000 0.636 320 A CB -0.889 17.587 19.000 -0.874 0.000 0.810 320 A HN 0.555 nan 8.150 nan 0.000 0.448 321 K N -0.273 119.797 120.400 -0.550 0.000 2.026 321 K HA -0.072 4.244 4.320 -0.006 0.000 0.208 321 K C 2.047 178.620 176.600 -0.045 0.000 1.048 321 K CA 1.314 57.483 56.287 -0.197 0.000 0.929 321 K CB -0.337 32.172 32.500 0.014 0.000 0.713 321 K HN 0.352 nan 8.250 nan 0.000 0.439 322 A N 0.174 122.960 122.820 -0.056 0.000 2.066 322 A HA -0.096 4.221 4.320 -0.006 0.000 0.218 322 A C 1.971 179.556 177.584 0.002 0.000 1.157 322 A CA 1.913 53.943 52.037 -0.011 0.000 0.670 322 A CB -0.566 18.424 19.000 -0.017 0.000 0.804 322 A HN 0.660 nan 8.150 nan 0.000 0.453 323 T N -2.776 111.762 114.554 -0.027 0.000 3.348 323 T HA 0.192 4.539 4.350 -0.006 0.000 0.233 323 T C 1.827 176.554 174.700 0.045 0.000 0.960 323 T CA 0.653 62.757 62.100 0.006 0.000 1.343 323 T CB -0.680 68.172 68.868 -0.026 0.000 1.068 323 T HN 0.134 nan 8.240 nan 0.000 0.410 324 L N 1.343 122.579 121.223 0.021 0.000 2.056 324 L HA 0.179 4.515 4.340 -0.006 0.000 0.207 324 L C 3.151 180.168 176.870 0.246 0.000 1.078 324 L CA 1.553 56.466 54.840 0.121 0.000 0.749 324 L CB -1.083 41.038 42.059 0.103 0.000 0.901 324 L HN 0.566 nan 8.230 nan 0.000 0.433 325 G N -0.335 108.606 108.800 0.234 0.000 2.414 325 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.215 325 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.215 325 G C 1.459 176.493 174.900 0.224 0.000 1.188 325 G CA 0.712 46.046 45.100 0.390 0.000 0.783 325 G HN 0.282 nan 8.290 nan 0.000 0.537 326 E N 0.628 120.910 120.200 0.136 0.000 2.118 326 E HA -0.096 4.251 4.350 -0.006 0.000 0.195 326 E C 2.573 179.213 176.600 0.066 0.000 0.992 326 E CA 1.727 58.175 56.400 0.081 0.000 0.804 326 E CB -0.721 29.015 29.700 0.061 0.000 0.741 326 E HN 0.336 nan 8.360 nan 0.000 0.458 327 T N -0.097 114.530 114.554 0.122 0.000 2.777 327 T HA -0.155 4.192 4.350 -0.006 0.000 0.266 327 T C 1.660 176.445 174.700 0.142 0.000 1.040 327 T CA 1.309 63.513 62.100 0.173 0.000 1.141 327 T CB -0.512 68.478 68.868 0.204 0.000 0.868 327 T HN 0.405 nan 8.240 nan 0.000 0.444 328 H N 1.233 120.309 119.070 0.010 0.000 2.353 328 H HA -0.036 4.517 4.556 -0.006 0.000 0.300 328 H C 2.629 177.879 175.328 -0.130 0.000 1.090 328 H CA 1.697 57.675 56.048 -0.116 0.000 1.327 328 H CB 0.034 29.499 29.762 -0.496 0.000 1.383 328 H HN 0.121 nan 8.280 nan 0.000 0.508 329 R N 0.629 121.035 120.500 -0.157 0.000 2.080 329 R HA -0.103 4.233 4.340 -0.006 0.000 0.236 329 R C 2.800 178.929 176.300 -0.284 0.000 1.137 329 R CA 1.602 57.592 56.100 -0.182 0.000 0.943 329 R CB -0.569 29.701 30.300 -0.050 0.000 0.846 329 R HN 0.352 nan 8.270 nan 0.000 0.431 330 L N -1.219 119.800 121.223 -0.339 0.000 2.093 330 L HA -0.004 4.332 4.340 -0.006 0.000 0.208 330 L C 0.317 176.592 176.870 -0.991 0.000 1.085 330 L CA 0.883 55.285 54.840 -0.729 0.000 0.755 330 L CB -0.019 41.452 42.059 -0.980 0.000 0.904 330 L HN 0.095 nan 8.230 nan 0.000 0.435 331 F N -0.837 119.045 119.950 -0.112 0.000 2.622 331 F HA 0.303 4.827 4.527 -0.006 0.000 0.338 331 F C -1.665 174.036 175.800 -0.165 0.000 1.334 331 F CA -1.636 56.301 58.000 -0.105 0.000 1.179 331 F CB 0.319 39.288 39.000 -0.052 0.000 1.471 331 F HN -0.175 nan 8.300 nan 0.000 0.576 332 P HA -0.122 nan 4.420 nan 0.000 0.222 332 P C 0.438 177.698 177.300 -0.066 0.000 1.147 332 P CA 1.299 64.153 63.100 -0.411 0.000 0.790 332 P CB 0.397 31.841 31.700 -0.427 0.000 0.780 333 N N -0.679 118.028 118.700 0.011 0.000 2.270 333 N HA 0.040 4.777 4.740 -0.006 0.000 0.198 333 N C -0.111 175.428 175.510 0.049 0.000 1.117 333 N CA 0.463 53.543 53.050 0.050 0.000 0.845 333 N CB 0.286 38.798 38.487 0.041 0.000 0.980 333 N HN 0.087 nan 8.380 nan 0.000 0.486 334 T N 2.727 117.318 114.554 0.062 0.000 2.801 334 T HA 0.270 4.616 4.350 -0.006 0.000 0.306 334 T C 0.544 175.261 174.700 0.029 0.000 1.020 334 T CA -0.726 61.381 62.100 0.011 0.000 0.948 334 T CB 0.599 69.468 68.868 0.002 0.000 0.962 334 T HN 0.118 nan 8.240 nan 0.000 0.465 335 M N 3.418 122.990 119.600 -0.047 0.000 2.250 335 M HA 0.333 4.809 4.480 -0.006 0.000 0.337 335 M C -0.881 175.465 176.300 0.077 0.000 1.161 335 M CA 0.333 55.648 55.300 0.025 0.000 1.088 335 M CB -0.308 32.275 32.600 -0.027 0.000 1.639 335 M HN 0.339 nan 8.290 nan 0.000 0.447 336 L N 4.162 125.476 121.223 0.152 0.000 2.295 336 L HA 0.687 5.024 4.340 -0.006 0.000 0.285 336 L C -1.054 175.955 176.870 0.232 0.000 1.035 336 L CA -0.245 54.697 54.840 0.170 0.000 0.806 336 L CB 1.073 43.237 42.059 0.175 0.000 1.214 336 L HN 0.855 nan 8.230 nan 0.000 0.426 337 F N 2.904 122.876 119.950 0.037 0.000 2.588 337 F HA 0.660 5.184 4.527 -0.006 0.000 0.318 337 F C -0.477 175.316 175.800 -0.011 0.000 1.155 337 F CA -0.681 57.338 58.000 0.031 0.000 0.967 337 F CB 1.298 40.355 39.000 0.095 0.000 1.236 337 F HN 0.433 nan 8.300 nan 0.000 0.455 338 A N 3.611 126.045 122.820 -0.645 0.000 2.302 338 A HA 0.464 4.781 4.320 -0.006 0.000 0.295 338 A C 0.505 177.566 177.584 -0.872 0.000 1.235 338 A CA 0.279 51.950 52.037 -0.610 0.000 0.876 338 A CB 0.085 18.733 19.000 -0.586 0.000 1.133 338 A HN 1.042 nan 8.150 nan 0.000 0.533 339 S N 1.153 116.619 115.700 -0.390 0.000 2.523 339 S HA 0.282 4.749 4.470 -0.006 0.000 0.217 339 S C 0.243 174.605 174.600 -0.395 0.000 0.996 339 S CA 0.194 58.308 58.200 -0.145 0.000 0.921 339 S CB 0.149 63.512 63.200 0.273 0.000 0.829 339 S HN 0.795 nan 8.310 nan 0.000 0.495 340 E N -0.271 119.498 120.200 -0.718 0.000 2.388 340 E HA 0.596 4.942 4.350 -0.006 0.000 0.289 340 E C -1.991 174.010 176.600 -0.998 0.000 0.944 340 E CA -0.452 55.438 56.400 -0.850 0.000 0.792 340 E CB 1.839 30.841 29.700 -1.164 0.000 1.239 340 E HN 0.354 nan 8.360 nan 0.000 0.412 341 A N 1.968 124.123 122.820 -1.109 0.000 2.572 341 A HA 0.868 5.185 4.320 -0.006 0.000 0.295 341 A C -1.140 175.935 177.584 -0.848 0.000 1.072 341 A CA -0.367 50.680 52.037 -1.650 0.000 0.691 341 A CB 1.100 18.554 19.000 -2.577 0.000 1.291 341 A HN 0.956 nan 8.150 nan 0.000 0.404 342 C N -0.216 118.783 119.300 -0.501 0.000 3.284 342 C HA 0.807 5.263 4.460 -0.006 0.000 0.338 342 C C -0.910 174.442 174.990 0.603 0.000 1.237 342 C CA -0.656 58.492 59.018 0.217 0.000 1.276 342 C CB 0.423 28.431 27.740 0.446 0.000 1.601 342 C HN 0.997 nan 8.230 nan 0.000 0.494 343 V N 1.729 121.985 119.914 0.569 0.000 2.834 343 V HA 0.873 4.989 4.120 -0.006 0.000 0.313 343 V C 1.250 177.505 176.094 0.268 0.000 1.060 343 V CA 0.900 63.484 62.300 0.474 0.000 0.989 343 V CB 1.247 33.289 31.823 0.365 0.000 1.041 343 V HN 2.330 nan 8.190 nan 0.000 0.459 344 G N 2.158 111.038 108.800 0.133 0.000 2.134 344 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.209 344 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.209 344 G C 0.704 175.633 174.900 0.049 0.000 0.993 344 G CA 0.582 45.700 45.100 0.031 0.000 0.669 344 G HN 1.262 nan 8.290 nan 0.000 0.519 345 S N -0.982 114.779 115.700 0.100 0.000 2.540 345 S HA 0.375 4.842 4.470 -0.006 0.000 0.218 345 S C 0.832 175.436 174.600 0.007 0.000 0.977 345 S CA 0.393 58.660 58.200 0.112 0.000 0.918 345 S CB 0.370 63.710 63.200 0.233 0.000 0.806 345 S HN 0.484 nan 8.310 nan 0.000 0.496 346 K N 1.414 121.710 120.400 -0.173 0.000 2.270 346 K HA 0.273 4.590 4.320 -0.006 0.000 0.276 346 K C 0.832 177.189 176.600 -0.405 0.000 1.023 346 K CA -0.220 55.871 56.287 -0.326 0.000 0.955 346 K CB 0.375 32.487 32.500 -0.645 0.000 0.975 346 K HN 0.355 nan 8.250 nan 0.000 0.471 347 F N 2.379 122.220 119.950 -0.182 0.000 2.154 347 F HA -0.205 4.319 4.527 -0.006 0.000 0.301 347 F C 1.437 177.224 175.800 -0.022 0.000 1.087 347 F CA 0.778 58.747 58.000 -0.053 0.000 1.274 347 F CB -0.413 38.620 39.000 0.054 0.000 1.009 347 F HN 0.672 nan 8.300 nan 0.000 0.485 348 W N 3.155 123.927 121.300 -0.880 0.000 2.770 348 W HA 0.204 4.860 4.660 -0.006 0.000 0.256 348 W C 0.095 176.471 176.519 -0.240 0.000 1.291 348 W CA 0.244 57.228 57.345 -0.602 0.000 1.396 348 W CB -1.193 27.780 29.460 -0.811 0.000 1.114 348 W HN 0.279 nan 8.180 nan 0.000 0.637 349 E N 2.310 122.036 120.200 -0.790 0.000 2.266 349 E HA 0.183 4.530 4.350 -0.006 0.000 0.277 349 E C -0.415 176.047 176.600 -0.230 0.000 1.018 349 E CA -0.714 55.320 56.400 -0.610 0.000 0.840 349 E CB 1.408 30.445 29.700 -1.106 0.000 1.082 349 E HN 0.029 nan 8.360 nan 0.000 0.395 350 Q N 1.985 121.733 119.800 -0.088 0.000 2.361 350 Q HA 0.006 4.342 4.340 -0.006 0.000 0.276 350 Q C 0.360 176.334 176.000 -0.043 0.000 1.022 350 Q CA 0.087 55.876 55.803 -0.022 0.000 0.898 350 Q CB 1.020 29.771 28.738 0.023 0.000 1.246 350 Q HN 0.733 nan 8.270 nan 0.000 0.410 351 S N 1.509 117.214 115.700 0.009 0.000 2.344 351 S HA -0.046 4.421 4.470 -0.006 0.000 0.217 351 S C 0.120 174.724 174.600 0.007 0.000 1.033 351 S CA 0.731 58.961 58.200 0.051 0.000 1.017 351 S CB 0.376 63.653 63.200 0.127 0.000 0.941 351 S HN 0.514 nan 8.310 nan 0.000 0.430 352 V N 2.092 121.978 119.914 -0.047 0.000 2.444 352 V HA 0.436 4.553 4.120 -0.006 0.000 0.294 352 V C -0.500 175.447 176.094 -0.245 0.000 1.022 352 V CA -0.597 61.635 62.300 -0.113 0.000 0.850 352 V CB 1.618 33.382 31.823 -0.099 0.000 0.992 352 V HN 0.205 nan 8.190 nan 0.000 0.426 353 R N 4.835 125.099 120.500 -0.392 0.000 2.332 353 R HA 0.475 4.811 4.340 -0.006 0.000 0.306 353 R C -0.807 175.110 176.300 -0.639 0.000 1.117 353 R CA -0.611 54.945 56.100 -0.908 0.000 1.108 353 R CB 1.180 30.880 30.300 -1.000 0.000 1.126 353 R HN 0.609 nan 8.270 nan 0.000 0.548 354 L N 2.231 123.184 121.223 -0.449 0.000 2.615 354 L HA -0.030 4.307 4.340 -0.006 0.000 0.271 354 L C 1.330 178.212 176.870 0.019 0.000 1.183 354 L CA 1.026 55.717 54.840 -0.249 0.000 0.933 354 L CB 0.416 42.125 42.059 -0.584 0.000 1.199 354 L HN 1.020 nan 8.230 nan 0.000 0.487 355 G N 2.095 110.932 108.800 0.062 0.000 2.175 355 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.244 355 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.244 355 G C 0.460 175.482 174.900 0.204 0.000 0.982 355 G CA 0.211 45.428 45.100 0.195 0.000 0.641 355 G HN 0.666 nan 8.290 nan 0.000 0.527 356 S N 0.155 115.903 115.700 0.080 0.000 2.571 356 S HA 0.138 4.605 4.470 -0.006 0.000 0.297 356 S C 1.274 175.958 174.600 0.140 0.000 1.234 356 S CA 0.628 58.879 58.200 0.086 0.000 1.120 356 S CB -0.219 62.941 63.200 -0.067 0.000 0.923 356 S HN 0.450 nan 8.310 nan 0.000 0.504 357 W N 4.579 125.893 121.300 0.022 0.000 2.436 357 W HA -0.119 4.538 4.660 -0.006 0.000 0.284 357 W C 1.445 177.937 176.519 -0.044 0.000 1.225 357 W CA 1.514 58.865 57.345 0.011 0.000 1.271 357 W CB -0.401 29.071 29.460 0.021 0.000 1.114 357 W HN 0.919 nan 8.180 nan 0.000 0.559 358 D N 0.139 120.568 120.400 0.047 0.000 2.123 358 D HA -0.216 4.420 4.640 -0.006 0.000 0.196 358 D C 2.169 178.411 176.300 -0.097 0.000 0.992 358 D CA 1.859 55.851 54.000 -0.014 0.000 0.833 358 D CB -0.106 40.723 40.800 0.049 0.000 0.954 358 D HN 0.056 nan 8.370 nan 0.000 0.455 359 R N -0.426 120.012 120.500 -0.103 0.000 2.115 359 R HA 0.056 4.392 4.340 -0.006 0.000 0.230 359 R C 2.506 178.642 176.300 -0.274 0.000 1.111 359 R CA 1.051 57.089 56.100 -0.104 0.000 0.976 359 R CB -0.415 29.825 30.300 -0.101 0.000 0.870 359 R HN 0.239 nan 8.270 nan 0.000 0.445 360 G N 1.087 109.574 108.800 -0.521 0.000 2.421 360 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.216 360 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.216 360 G C 1.454 175.681 174.900 -1.122 0.000 1.171 360 G CA 0.602 45.110 45.100 -0.987 0.000 0.775 360 G HN 0.135 nan 8.290 nan 0.000 0.543 361 M N 0.058 119.106 119.600 -0.920 0.000 2.149 361 M HA -0.128 4.349 4.480 -0.006 0.000 0.261 361 M C 2.790 179.085 176.300 -0.008 0.000 1.064 361 M CA 1.315 56.402 55.300 -0.356 0.000 1.102 361 M CB -0.360 32.148 32.600 -0.153 0.000 1.369 361 M HN 0.323 nan 8.290 nan 0.000 0.408 362 Q N -0.651 119.184 119.800 0.059 0.000 2.061 362 Q HA -0.207 4.129 4.340 -0.006 0.000 0.204 362 Q C 1.942 178.237 176.000 0.491 0.000 0.984 362 Q CA 1.640 57.628 55.803 0.308 0.000 0.846 362 Q CB -0.238 28.734 28.738 0.391 0.000 0.902 362 Q HN 0.472 nan 8.270 nan 0.000 0.421 363 Y N 0.817 121.179 120.300 0.102 0.000 2.097 363 Y HA -0.249 4.298 4.550 -0.005 0.000 0.282 363 Y C 2.894 178.630 175.900 -0.273 0.000 1.152 363 Y CA 1.534 59.574 58.100 -0.099 0.000 1.136 363 Y CB -0.846 37.516 38.460 -0.164 0.000 0.975 363 Y HN 0.199 nan 8.280 nan 0.000 0.498 364 S N -1.248 114.513 115.700 0.101 0.000 2.402 364 S HA -0.216 4.250 4.470 -0.006 0.000 0.229 364 S C 2.002 176.642 174.600 0.067 0.000 1.021 364 S CA 1.312 59.590 58.200 0.131 0.000 0.974 364 S CB -0.875 62.663 63.200 0.563 0.000 0.800 364 S HN 0.631 nan 8.310 nan 0.000 0.484 365 H N 1.058 120.170 119.070 0.070 0.000 2.389 365 H HA 0.016 4.569 4.556 -0.006 0.000 0.299 365 H C 2.303 177.655 175.328 0.040 0.000 1.081 365 H CA 1.539 57.635 56.048 0.079 0.000 1.345 365 H CB -0.310 29.515 29.762 0.105 0.000 1.393 365 H HN 0.531 nan 8.280 nan 0.000 0.520 366 S N 0.102 115.804 115.700 0.004 0.000 2.355 366 S HA -0.077 4.389 4.470 -0.006 0.000 0.222 366 S C 2.390 176.857 174.600 -0.222 0.000 1.031 366 S CA 1.094 59.316 58.200 0.037 0.000 0.993 366 S CB -0.268 63.217 63.200 0.475 0.000 0.859 366 S HN 0.423 nan 8.310 nan 0.000 0.453 367 I N 1.164 121.319 120.570 -0.691 0.000 2.208 367 I HA -0.200 3.967 4.170 -0.006 0.000 0.245 367 I C 2.164 177.967 176.117 -0.523 0.000 1.097 367 I CA 1.256 61.974 61.300 -0.971 0.000 1.363 367 I CB -0.392 36.571 38.000 -1.728 0.000 1.051 367 I HN 0.333 nan 8.210 nan 0.000 0.413 368 I N 0.193 120.545 120.570 -0.363 0.000 2.142 368 I HA -0.285 3.881 4.170 -0.006 0.000 0.240 368 I C 2.604 178.660 176.117 -0.102 0.000 1.078 368 I CA 1.703 62.941 61.300 -0.104 0.000 1.343 368 I CB -0.557 37.469 38.000 0.043 0.000 1.046 368 I HN 0.216 nan 8.210 nan 0.000 0.405 369 T N 0.653 115.116 114.554 -0.151 0.000 2.684 369 T HA -0.199 4.148 4.350 -0.006 0.000 0.267 369 T C 1.775 176.526 174.700 0.086 0.000 1.036 369 T CA 1.543 63.624 62.100 -0.032 0.000 1.148 369 T CB -0.443 68.360 68.868 -0.108 0.000 0.863 369 T HN 0.322 nan 8.240 nan 0.000 0.436 370 N N 1.021 119.743 118.700 0.036 0.000 2.061 370 N HA -0.071 4.665 4.740 -0.006 0.000 0.193 370 N C 1.875 177.411 175.510 0.044 0.000 1.030 370 N CA 1.189 54.289 53.050 0.084 0.000 0.856 370 N CB -0.362 38.205 38.487 0.133 0.000 1.023 370 N HN 0.357 nan 8.380 nan 0.000 0.424 371 L N 0.813 122.025 121.223 -0.018 0.000 2.217 371 L HA -0.047 4.290 4.340 -0.006 0.000 0.211 371 L C 2.003 178.778 176.870 -0.157 0.000 1.107 371 L CA 0.426 55.243 54.840 -0.039 0.000 0.783 371 L CB -0.141 41.925 42.059 0.012 0.000 0.919 371 L HN 0.131 nan 8.230 nan 0.000 0.442 372 L N -1.707 119.391 121.223 -0.208 0.000 2.554 372 L HA -0.091 4.245 4.340 -0.006 0.000 0.226 372 L C 0.369 176.730 176.870 -0.849 0.000 1.137 372 L CA 0.484 55.035 54.840 -0.480 0.000 0.863 372 L CB 0.031 41.836 42.059 -0.424 0.000 0.985 372 L HN 0.220 nan 8.230 nan 0.000 0.451 373 Y N -1.039 119.039 120.300 -0.370 0.000 2.634 373 Y HA 0.247 4.794 4.550 -0.006 0.000 0.292 373 Y C 0.394 176.085 175.900 -0.350 0.000 0.996 373 Y CA -0.688 57.121 58.100 -0.486 0.000 1.165 373 Y CB -0.238 38.137 38.460 -0.142 0.000 1.194 373 Y HN 0.164 nan 8.280 nan 0.000 0.585 374 H N -3.119 115.916 119.070 -0.058 0.000 3.636 374 H HA -0.145 4.408 4.556 -0.006 0.000 0.179 374 H C 0.070 175.402 175.328 0.007 0.000 0.968 374 H CA 0.572 56.564 56.048 -0.093 0.000 1.220 374 H CB -1.554 28.064 29.762 -0.240 0.000 1.023 374 H HN 0.110 nan 8.280 nan 0.000 0.366 375 V N 3.385 123.365 119.914 0.109 0.000 2.521 375 V HA 0.032 4.148 4.120 -0.006 0.000 0.286 375 V C 2.105 178.237 176.094 0.063 0.000 1.034 375 V CA 0.698 63.055 62.300 0.096 0.000 1.045 375 V CB 1.424 33.288 31.823 0.068 0.000 0.974 375 V HN 0.348 nan 8.190 nan 0.000 0.480 376 V N 2.007 121.980 119.914 0.099 0.000 3.623 376 V HA 0.583 4.699 4.120 -0.006 0.000 0.271 376 V C 0.779 176.850 176.094 -0.037 0.000 1.248 376 V CA 0.954 63.303 62.300 0.082 0.000 1.156 376 V CB -0.643 31.275 31.823 0.158 0.000 0.870 376 V HN 1.027 nan 8.190 nan 0.000 0.453 377 G N -1.573 107.122 108.800 -0.176 0.000 2.368 377 G HA2 0.433 4.390 3.960 -0.006 0.000 0.293 377 G HA3 0.433 4.390 3.960 -0.006 0.000 0.293 377 G C -2.552 171.939 174.900 -0.681 0.000 1.467 377 G CA -0.479 44.294 45.100 -0.546 0.000 0.804 377 G HN 0.336 nan 8.290 nan 0.000 0.535 378 W N 0.569 121.331 121.300 -0.898 0.000 3.259 378 W HA 0.643 5.299 4.660 -0.006 0.000 0.331 378 W C -0.853 175.378 176.519 -0.480 0.000 1.144 378 W CA -0.415 56.564 57.345 -0.609 0.000 1.227 378 W CB 2.461 31.747 29.460 -0.290 0.000 1.371 378 W HN 0.599 nan 8.180 nan 0.000 0.491 379 T N 4.094 118.229 114.554 -0.698 0.000 2.881 379 T HA 0.140 4.486 4.350 -0.006 0.000 0.291 379 T C -0.857 173.426 174.700 -0.695 0.000 0.990 379 T CA -0.551 61.265 62.100 -0.472 0.000 0.976 379 T CB 1.486 70.189 68.868 -0.275 0.000 0.970 379 T HN 0.352 nan 8.240 nan 0.000 0.438 380 D N 1.053 121.246 120.400 -0.345 0.000 2.360 380 D HA 0.136 4.773 4.640 -0.006 0.000 0.242 380 D C 0.450 176.717 176.300 -0.055 0.000 1.184 380 D CA -0.460 53.403 54.000 -0.228 0.000 0.930 380 D CB 0.848 41.735 40.800 0.145 0.000 1.161 380 D HN 0.543 nan 8.370 nan 0.000 0.447 381 W N 1.748 122.898 121.300 -0.250 0.000 1.616 381 W HA 0.043 4.700 4.660 -0.005 0.000 0.633 381 W C 0.361 176.808 176.519 -0.120 0.000 1.453 381 W CA -0.670 56.576 57.345 -0.165 0.000 1.433 381 W CB -0.017 29.361 29.460 -0.137 0.000 3.330 381 W HN 0.231 nan 8.180 nan 0.000 0.781 382 N N 2.478 120.809 118.700 -0.616 0.000 2.294 382 N HA -0.111 4.626 4.740 -0.006 0.000 0.263 382 N C 0.883 176.254 175.510 -0.233 0.000 1.281 382 N CA 0.587 53.241 53.050 -0.660 0.000 0.846 382 N CB 0.807 38.757 38.487 -0.895 0.000 1.061 382 N HN 0.334 nan 8.380 nan 0.000 0.478 383 L N 1.237 122.372 121.223 -0.148 0.000 2.191 383 L HA -0.102 4.235 4.340 -0.006 0.000 0.212 383 L C 1.004 177.950 176.870 0.127 0.000 1.103 383 L CA 0.909 55.729 54.840 -0.033 0.000 0.769 383 L CB -0.147 41.869 42.059 -0.072 0.000 0.908 383 L HN 0.591 nan 8.230 nan 0.000 0.438 384 A N -0.760 122.064 122.820 0.006 0.000 2.589 384 A HA 0.752 5.069 4.320 -0.006 0.000 0.296 384 A C -1.274 176.279 177.584 -0.051 0.000 1.062 384 A CA -0.475 51.572 52.037 0.018 0.000 0.686 384 A CB 1.370 20.379 19.000 0.014 0.000 1.282 384 A HN -0.022 nan 8.150 nan 0.000 0.404 385 L N 1.064 122.277 121.223 -0.018 0.000 2.409 385 L HA 0.467 4.803 4.340 -0.006 0.000 0.255 385 L C -0.232 176.652 176.870 0.023 0.000 1.027 385 L CA -1.212 53.624 54.840 -0.006 0.000 0.834 385 L CB 2.444 44.495 42.059 -0.014 0.000 1.426 385 L HN 1.010 nan 8.230 nan 0.000 0.411 386 N N -0.004 118.714 118.700 0.030 0.000 2.379 386 N HA 0.306 5.042 4.740 -0.006 0.000 0.260 386 N C -2.393 173.112 175.510 -0.008 0.000 1.254 386 N CA -1.568 51.492 53.050 0.017 0.000 0.958 386 N CB -0.096 38.395 38.487 0.007 0.000 1.208 386 N HN 0.193 nan 8.380 nan 0.000 0.532 387 P HA -0.052 nan 4.420 nan 0.000 0.234 387 P C 0.564 177.797 177.300 -0.112 0.000 1.167 387 P CA 0.915 63.981 63.100 -0.057 0.000 0.763 387 P CB 0.127 31.802 31.700 -0.042 0.000 0.835 388 E N 0.047 120.144 120.200 -0.172 0.000 2.385 388 E HA 0.071 4.418 4.350 -0.006 0.000 0.194 388 E C 0.832 177.237 176.600 -0.324 0.000 1.013 388 E CA 0.652 56.842 56.400 -0.350 0.000 0.866 388 E CB -0.434 28.924 29.700 -0.570 0.000 0.832 388 E HN 0.118 nan 8.360 nan 0.000 0.500 389 G N -0.167 108.577 108.800 -0.094 0.000 2.164 389 G HA2 -0.137 3.819 3.960 -0.006 0.000 0.212 389 G HA3 -0.137 3.819 3.960 -0.006 0.000 0.212 389 G C 0.100 175.232 174.900 0.387 0.000 1.031 389 G CA -0.043 45.136 45.100 0.132 0.000 0.730 389 G HN 0.612 nan 8.290 nan 0.000 0.501 390 G N -0.804 108.148 108.800 0.254 0.000 3.166 390 G HA2 0.888 4.844 3.960 -0.006 0.000 0.267 390 G HA3 0.888 4.844 3.960 -0.006 0.000 0.267 390 G C -2.958 172.083 174.900 0.235 0.000 1.256 390 G CA -0.497 44.843 45.100 0.400 0.000 0.859 390 G HN 0.232 nan 8.290 nan 0.000 0.590 391 P HA 0.181 nan 4.420 nan 0.000 0.274 391 P C -1.119 176.284 177.300 0.173 0.000 1.237 391 P CA -0.225 63.012 63.100 0.229 0.000 0.793 391 P CB 1.214 33.003 31.700 0.150 0.000 0.977 392 N N 1.974 120.699 118.700 0.042 0.000 2.519 392 N HA 0.044 4.780 4.740 -0.006 0.000 0.291 392 N C 1.001 176.321 175.510 -0.317 0.000 1.107 392 N CA -0.616 52.188 53.050 -0.410 0.000 0.904 392 N CB 0.953 38.887 38.487 -0.922 0.000 1.500 392 N HN 0.554 nan 8.380 nan 0.000 0.510 393 W N 3.696 124.829 121.300 -0.277 0.000 2.424 393 W HA 0.041 4.697 4.660 -0.006 0.000 0.264 393 W C -0.196 176.205 176.519 -0.197 0.000 1.229 393 W CA 0.296 57.537 57.345 -0.172 0.000 1.208 393 W CB -0.372 29.017 29.460 -0.118 0.000 1.127 393 W HN 0.266 nan 8.180 nan 0.000 0.588 394 V N 2.158 121.477 119.914 -0.990 0.000 3.427 394 V HA 0.209 4.326 4.120 -0.006 0.000 0.305 394 V C 1.203 176.867 176.094 -0.716 0.000 1.412 394 V CA -0.116 61.595 62.300 -0.981 0.000 1.086 394 V CB -0.661 30.376 31.823 -1.309 0.000 0.964 394 V HN 0.157 nan 8.190 nan 0.000 0.439 395 R N 1.548 121.558 120.500 -0.816 0.000 3.758 395 R HA -0.162 4.174 4.340 -0.006 0.000 0.299 395 R C 0.200 175.752 176.300 -1.248 0.000 1.182 395 R CA 0.958 56.294 56.100 -1.274 0.000 0.809 395 R CB -1.969 27.930 30.300 -0.669 0.000 1.249 395 R HN 0.772 nan 8.270 nan 0.000 0.497 396 N N 1.285 119.434 118.700 -0.918 0.000 3.034 396 N HA 0.054 4.791 4.740 -0.006 0.000 0.265 396 N C -0.340 174.952 175.510 -0.364 0.000 1.166 396 N CA -0.199 52.529 53.050 -0.538 0.000 1.081 396 N CB -0.094 38.223 38.487 -0.282 0.000 1.378 396 N HN 0.091 nan 8.380 nan 0.000 0.520 397 F N 0.609 120.534 119.950 -0.041 0.000 2.563 397 F HA 0.110 4.634 4.527 -0.005 0.000 0.363 397 F C 1.446 177.368 175.800 0.204 0.000 1.123 397 F CA -0.610 57.456 58.000 0.109 0.000 1.307 397 F CB 0.598 39.629 39.000 0.052 0.000 1.115 397 F HN 0.191 nan 8.300 nan 0.000 0.592 398 V N -1.313 118.899 119.914 0.497 0.000 3.119 398 V HA 0.578 4.694 4.120 -0.006 0.000 0.311 398 V C -0.899 175.310 176.094 0.191 0.000 1.259 398 V CA -1.002 61.490 62.300 0.320 0.000 1.067 398 V CB 1.797 33.849 31.823 0.383 0.000 1.123 398 V HN 0.562 nan 8.190 nan 0.000 0.463 399 D N 0.144 120.628 120.400 0.141 0.000 2.340 399 D HA 0.686 5.322 4.640 -0.006 0.000 0.251 399 D C -0.653 175.679 176.300 0.052 0.000 1.080 399 D CA 0.279 54.318 54.000 0.065 0.000 0.971 399 D CB 1.906 42.721 40.800 0.025 0.000 1.137 399 D HN 0.896 nan 8.370 nan 0.000 0.475 400 S N 0.215 115.929 115.700 0.023 0.000 2.536 400 S HA 0.436 4.902 4.470 -0.006 0.000 0.271 400 S C -2.247 172.393 174.600 0.066 0.000 1.134 400 S CA -1.260 56.965 58.200 0.041 0.000 0.897 400 S CB 1.775 64.976 63.200 0.002 0.000 1.094 400 S HN 0.078 nan 8.310 nan 0.000 0.473 401 P HA 0.082 nan 4.420 nan 0.000 0.217 401 P C -0.310 177.096 177.300 0.177 0.000 1.148 401 P CA 1.165 64.369 63.100 0.174 0.000 0.828 401 P CB 0.082 31.986 31.700 0.339 0.000 0.783 402 I N -0.264 120.409 120.570 0.172 0.000 2.389 402 I HA 0.213 4.380 4.170 -0.006 0.000 0.288 402 I C -0.436 175.744 176.117 0.105 0.000 0.999 402 I CA -0.949 60.417 61.300 0.110 0.000 1.129 402 I CB 1.881 39.890 38.000 0.015 0.000 1.288 402 I HN -0.277 nan 8.210 nan 0.000 0.444 403 I N 7.331 127.988 120.570 0.146 0.000 2.339 403 I HA 0.311 4.477 4.170 -0.006 0.000 0.290 403 I C 0.049 176.258 176.117 0.152 0.000 0.994 403 I CA -0.720 60.665 61.300 0.142 0.000 1.191 403 I CB 1.690 39.783 38.000 0.157 0.000 1.343 403 I HN 0.113 nan 8.210 nan 0.000 0.458 404 V N 5.747 125.714 119.914 0.087 0.000 2.407 404 V HA 0.259 4.376 4.120 -0.006 0.000 0.278 404 V C 0.077 176.204 176.094 0.054 0.000 1.037 404 V CA -0.555 61.779 62.300 0.058 0.000 0.900 404 V CB 1.716 33.554 31.823 0.025 0.000 0.983 404 V HN 0.587 nan 8.190 nan 0.000 0.459 405 D N 4.293 124.704 120.400 0.017 0.000 2.473 405 D HA 0.363 5.000 4.640 -0.006 0.000 0.226 405 D C 0.937 177.254 176.300 0.028 0.000 1.089 405 D CA -0.232 53.800 54.000 0.053 0.000 0.883 405 D CB 1.258 42.130 40.800 0.121 0.000 1.029 405 D HN 0.444 nan 8.370 nan 0.000 0.517 406 I N 1.573 122.163 120.570 0.033 0.000 2.286 406 I HA -0.253 3.914 4.170 -0.006 0.000 0.248 406 I C 2.441 178.575 176.117 0.028 0.000 1.115 406 I CA 1.267 62.583 61.300 0.028 0.000 1.392 406 I CB -0.093 37.922 38.000 0.025 0.000 1.065 406 I HN 0.419 nan 8.210 nan 0.000 0.418 407 T N -1.664 112.911 114.554 0.034 0.000 2.962 407 T HA -0.106 4.240 4.350 -0.006 0.000 0.270 407 T C 1.551 176.271 174.700 0.033 0.000 1.088 407 T CA 0.880 63.000 62.100 0.033 0.000 1.127 407 T CB -0.207 68.684 68.868 0.038 0.000 0.883 407 T HN 0.353 nan 8.240 nan 0.000 0.493 408 K N 0.664 121.085 120.400 0.035 0.000 2.358 408 K HA 0.150 4.467 4.320 -0.006 0.000 0.200 408 K C 0.222 176.826 176.600 0.006 0.000 1.030 408 K CA 0.247 56.551 56.287 0.028 0.000 1.097 408 K CB 0.235 32.764 32.500 0.049 0.000 0.862 408 K HN 0.158 nan 8.250 nan 0.000 0.534 409 D N 2.382 122.789 120.400 0.011 0.000 2.701 409 D HA -0.159 4.477 4.640 -0.006 0.000 0.235 409 D C -0.708 175.590 176.300 -0.004 0.000 1.155 409 D CA 1.356 55.365 54.000 0.015 0.000 0.649 409 D CB -0.778 40.033 40.800 0.019 0.000 1.050 409 D HN 0.450 nan 8.370 nan 0.000 0.425 410 T N -1.846 112.674 114.554 -0.056 0.000 2.901 410 T HA 0.765 5.112 4.350 -0.006 0.000 0.293 410 T C -0.344 174.218 174.700 -0.230 0.000 1.084 410 T CA -0.838 61.143 62.100 -0.198 0.000 1.008 410 T CB 1.637 70.320 68.868 -0.308 0.000 1.170 410 T HN 0.358 nan 8.240 nan 0.000 0.509 411 F N -0.637 119.031 119.950 -0.469 0.000 2.599 411 F HA 0.800 5.324 4.527 -0.005 0.000 0.311 411 F C -1.975 173.492 175.800 -0.554 0.000 1.076 411 F CA -1.758 55.944 58.000 -0.497 0.000 0.937 411 F CB 1.283 40.139 39.000 -0.241 0.000 1.282 411 F HN 0.597 nan 8.300 nan 0.000 0.460 412 Y N 1.120 121.481 120.300 0.103 0.000 2.328 412 Y HA 0.485 5.031 4.550 -0.007 0.000 0.336 412 Y C -0.507 175.425 175.900 0.054 0.000 0.960 412 Y CA -1.072 57.042 58.100 0.024 0.000 1.134 412 Y CB 1.881 40.354 38.460 0.022 0.000 1.166 412 Y HN 0.443 nan 8.280 nan 0.000 0.464 413 K N 4.274 124.746 120.400 0.120 0.000 2.284 413 K HA 0.205 4.522 4.320 -0.006 0.000 0.287 413 K C -0.252 176.495 176.600 0.245 0.000 1.081 413 K CA -0.432 55.852 56.287 -0.005 0.000 0.910 413 K CB 0.658 32.904 32.500 -0.424 0.000 1.088 413 K HN 0.590 nan 8.250 nan 0.000 0.478 414 Q N 2.834 122.773 119.800 0.232 0.000 2.318 414 Q HA 0.087 4.424 4.340 -0.006 0.000 0.222 414 Q C -1.671 174.580 176.000 0.418 0.000 1.003 414 Q CA -1.949 54.013 55.803 0.265 0.000 0.936 414 Q CB 0.336 29.150 28.738 0.126 0.000 1.204 414 Q HN 0.260 nan 8.270 nan 0.000 0.524 415 P HA -0.233 nan 4.420 nan 0.000 0.216 415 P C 1.253 178.726 177.300 0.289 0.000 1.154 415 P CA 1.787 65.133 63.100 0.410 0.000 0.865 415 P CB 0.054 31.886 31.700 0.221 0.000 0.789 416 M N -2.781 116.819 119.600 -0.001 0.000 2.108 416 M HA -0.233 4.243 4.480 -0.006 0.000 0.257 416 M C 2.046 178.393 176.300 0.079 0.000 1.071 416 M CA 1.918 57.102 55.300 -0.193 0.000 1.093 416 M CB -1.017 31.238 32.600 -0.576 0.000 1.345 416 M HN -0.089 nan 8.290 nan 0.000 0.403 417 F N 0.160 120.111 119.950 0.002 0.000 2.091 417 F HA -0.313 4.211 4.527 -0.005 0.000 0.299 417 F C 1.866 177.586 175.800 -0.133 0.000 1.103 417 F CA 1.866 59.793 58.000 -0.122 0.000 1.228 417 F CB -0.416 38.339 39.000 -0.408 0.000 0.984 417 F HN 0.044 nan 8.300 nan 0.000 0.477 418 Y N -1.030 119.464 120.300 0.323 0.000 2.243 418 Y HA -0.134 4.413 4.550 -0.006 0.000 0.293 418 Y C 2.784 178.831 175.900 0.246 0.000 1.124 418 Y CA 1.573 59.839 58.100 0.276 0.000 1.159 418 Y CB -1.004 37.697 38.460 0.401 0.000 1.008 418 Y HN 0.114 nan 8.280 nan 0.000 0.527 419 H N -0.241 119.001 119.070 0.286 0.000 2.352 419 H HA -0.206 4.347 4.556 -0.006 0.000 0.299 419 H C 2.328 177.820 175.328 0.273 0.000 1.097 419 H CA 1.876 58.057 56.048 0.222 0.000 1.311 419 H CB -0.362 29.435 29.762 0.057 0.000 1.377 419 H HN 0.333 nan 8.280 nan 0.000 0.504 420 L N 0.120 121.506 121.223 0.271 0.000 2.017 420 L HA -0.108 4.229 4.340 -0.006 0.000 0.208 420 L C 2.811 179.710 176.870 0.050 0.000 1.073 420 L CA 1.182 56.118 54.840 0.160 0.000 0.745 420 L CB -0.571 41.602 42.059 0.189 0.000 0.894 420 L HN 0.289 nan 8.230 nan 0.000 0.432 421 G N -1.825 106.897 108.800 -0.131 0.000 2.442 421 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.219 421 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.219 421 G C 1.322 176.035 174.900 -0.311 0.000 1.141 421 G CA 0.535 45.445 45.100 -0.317 0.000 0.763 421 G HN 0.465 nan 8.290 nan 0.000 0.554 422 H N -0.709 118.283 119.070 -0.130 0.000 2.518 422 H HA -0.049 4.504 4.556 -0.006 0.000 0.292 422 H C 1.897 176.970 175.328 -0.424 0.000 1.068 422 H CA 1.250 57.192 56.048 -0.177 0.000 1.275 422 H CB 0.035 29.627 29.762 -0.283 0.000 1.375 422 H HN 0.503 nan 8.280 nan 0.000 0.563 423 F N -0.264 119.570 119.950 -0.193 0.000 2.390 423 F HA -0.062 4.461 4.527 -0.006 0.000 0.281 423 F C 2.819 178.185 175.800 -0.723 0.000 1.016 423 F CA 0.631 58.339 58.000 -0.486 0.000 1.286 423 F CB -0.538 37.980 39.000 -0.803 0.000 1.134 423 F HN -0.010 nan 8.300 nan 0.000 0.597 424 S N 0.366 115.716 115.700 -0.585 0.000 2.399 424 S HA -0.241 4.226 4.470 -0.006 0.000 0.231 424 S C 1.909 176.313 174.600 -0.327 0.000 1.022 424 S CA 1.460 59.405 58.200 -0.425 0.000 0.983 424 S CB -0.589 62.579 63.200 -0.054 0.000 0.803 424 S HN 0.376 nan 8.310 nan 0.000 0.480 425 K N 0.210 120.253 120.400 -0.594 0.000 2.228 425 K HA 0.139 4.456 4.320 -0.006 0.000 0.202 425 K C 0.417 176.477 176.600 -0.901 0.000 1.051 425 K CA 0.797 56.539 56.287 -0.908 0.000 0.960 425 K CB -0.054 31.545 32.500 -1.500 0.000 0.743 425 K HN 0.552 nan 8.250 nan 0.000 0.458 426 F N 0.118 119.929 119.950 -0.232 0.000 2.683 426 F HA 0.333 4.856 4.527 -0.006 0.000 0.306 426 F C -0.041 175.733 175.800 -0.042 0.000 1.102 426 F CA -0.575 57.351 58.000 -0.124 0.000 1.244 426 F CB 0.927 39.847 39.000 -0.134 0.000 1.029 426 F HN -0.187 nan 8.300 nan 0.000 0.545 427 I N 2.722 123.308 120.570 0.026 0.000 2.714 427 I HA 0.243 4.410 4.170 -0.006 0.000 0.276 427 I C -2.504 173.633 176.117 0.032 0.000 1.196 427 I CA -1.938 59.400 61.300 0.063 0.000 1.068 427 I CB 0.925 39.072 38.000 0.244 0.000 1.291 427 I HN -0.214 nan 8.210 nan 0.000 0.530 428 P HA 0.037 nan 4.420 nan 0.000 0.273 428 P C -0.126 177.152 177.300 -0.036 0.000 1.250 428 P CA -0.207 62.835 63.100 -0.098 0.000 0.793 428 P CB 0.731 32.321 31.700 -0.184 0.000 1.011 429 E N -0.246 119.935 120.200 -0.032 0.000 2.452 429 E HA 0.197 4.543 4.350 -0.006 0.000 0.261 429 E C 1.024 177.604 176.600 -0.034 0.000 0.987 429 E CA 0.915 57.289 56.400 -0.044 0.000 0.926 429 E CB -0.624 29.031 29.700 -0.075 0.000 0.934 429 E HN 0.756 nan 8.360 nan 0.000 0.452 430 G N 3.026 111.816 108.800 -0.016 0.000 2.254 430 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.225 430 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.225 430 G C 0.222 175.135 174.900 0.021 0.000 1.003 430 G CA 0.068 45.169 45.100 0.001 0.000 0.622 430 G HN 0.613 nan 8.290 nan 0.000 0.507 431 S N 0.798 116.512 115.700 0.023 0.000 2.558 431 S HA 0.374 4.840 4.470 -0.006 0.000 0.293 431 S C 0.222 174.872 174.600 0.083 0.000 1.292 431 S CA 0.619 58.858 58.200 0.064 0.000 1.063 431 S CB 1.369 64.621 63.200 0.087 0.000 0.831 431 S HN 0.671 nan 8.310 nan 0.000 0.499 432 Q N 2.237 122.091 119.800 0.089 0.000 2.331 432 Q HA 0.313 4.649 4.340 -0.006 0.000 0.267 432 Q C -0.243 175.830 176.000 0.122 0.000 1.006 432 Q CA -0.770 55.092 55.803 0.098 0.000 0.818 432 Q CB 0.951 29.733 28.738 0.074 0.000 1.276 432 Q HN 0.593 nan 8.270 nan 0.000 0.450 433 R N 2.543 123.135 120.500 0.153 0.000 2.590 433 R HA 0.263 4.599 4.340 -0.006 0.000 0.274 433 R C -0.484 175.982 176.300 0.277 0.000 1.061 433 R CA 0.177 56.376 56.100 0.165 0.000 1.081 433 R CB 0.433 30.797 30.300 0.107 0.000 0.984 433 R HN 0.535 nan 8.270 nan 0.000 0.448 434 V N 0.431 120.485 119.914 0.233 0.000 3.164 434 V HA 0.743 4.859 4.120 -0.006 0.000 0.313 434 V C 0.272 176.538 176.094 0.286 0.000 1.188 434 V CA -0.806 61.672 62.300 0.296 0.000 1.058 434 V CB 1.277 33.179 31.823 0.132 0.000 1.110 434 V HN 0.826 nan 8.190 nan 0.000 0.453 435 G N -0.138 108.847 108.800 0.308 0.000 2.503 435 G HA2 0.568 4.524 3.960 -0.006 0.000 0.257 435 G HA3 0.568 4.524 3.960 -0.006 0.000 0.257 435 G C -1.152 173.806 174.900 0.096 0.000 1.214 435 G CA -0.222 45.008 45.100 0.217 0.000 0.839 435 G HN 1.270 nan 8.290 nan 0.000 0.559 436 L N 2.096 123.347 121.223 0.047 0.000 2.676 436 L HA 0.408 4.744 4.340 -0.006 0.000 0.262 436 L C -0.729 176.150 176.870 0.014 0.000 0.965 436 L CA -0.450 54.409 54.840 0.032 0.000 0.920 436 L CB 1.983 44.061 42.059 0.032 0.000 1.260 436 L HN 0.366 nan 8.230 nan 0.000 0.422 437 V N 3.676 123.601 119.914 0.019 0.000 2.481 437 V HA 0.858 4.974 4.120 -0.006 0.000 0.286 437 V C 0.797 176.897 176.094 0.011 0.000 1.042 437 V CA -0.175 62.134 62.300 0.015 0.000 0.928 437 V CB 1.252 33.089 31.823 0.022 0.000 0.986 437 V HN 0.880 nan 8.190 nan 0.000 0.462 438 A N 3.226 126.052 122.820 0.011 0.000 2.302 438 A HA 0.581 4.897 4.320 -0.006 0.000 0.285 438 A C 1.114 178.708 177.584 0.017 0.000 1.105 438 A CA 0.196 52.240 52.037 0.011 0.000 0.816 438 A CB 0.833 19.841 19.000 0.013 0.000 1.067 438 A HN 1.149 nan 8.150 nan 0.000 0.489 439 S N -0.185 115.526 115.700 0.018 0.000 2.517 439 S HA 0.193 4.659 4.470 -0.006 0.000 0.214 439 S C 0.389 175.003 174.600 0.024 0.000 0.991 439 S CA 0.415 58.630 58.200 0.025 0.000 0.906 439 S CB -0.272 62.949 63.200 0.034 0.000 0.789 439 S HN 0.957 nan 8.310 nan 0.000 0.513 440 Q N 0.055 119.867 119.800 0.020 0.000 2.472 440 Q HA 0.426 4.763 4.340 -0.006 0.000 0.281 440 Q C -1.495 174.516 176.000 0.019 0.000 0.997 440 Q CA -1.042 54.772 55.803 0.019 0.000 0.828 440 Q CB 1.022 29.771 28.738 0.018 0.000 1.443 440 Q HN 0.049 nan 8.270 nan 0.000 0.390 441 K N 1.576 121.987 120.400 0.020 0.000 2.550 441 K HA -0.016 4.300 4.320 -0.006 0.000 0.280 441 K C -0.827 175.784 176.600 0.019 0.000 0.987 441 K CA 1.164 57.464 56.287 0.022 0.000 1.048 441 K CB 0.129 32.642 32.500 0.022 0.000 0.879 441 K HN 0.837 nan 8.250 nan 0.000 0.491 442 N N 0.801 119.515 118.700 0.022 0.000 2.823 442 N HA 0.147 4.883 4.740 -0.006 0.000 0.251 442 N C -1.224 174.301 175.510 0.026 0.000 1.392 442 N CA -0.844 52.217 53.050 0.019 0.000 0.864 442 N CB 1.091 39.587 38.487 0.015 0.000 1.481 442 N HN 0.247 nan 8.380 nan 0.000 0.508 443 D N 0.054 120.466 120.400 0.020 0.000 2.325 443 D HA 0.180 4.816 4.640 -0.006 0.000 0.225 443 D C -0.090 176.234 176.300 0.040 0.000 1.096 443 D CA 0.237 54.253 54.000 0.026 0.000 0.844 443 D CB 0.097 40.903 40.800 0.009 0.000 0.925 443 D HN 0.371 nan 8.370 nan 0.000 0.513 444 L N 0.785 122.034 121.223 0.042 0.000 2.379 444 L HA 0.287 4.623 4.340 -0.006 0.000 0.269 444 L C 0.275 177.196 176.870 0.085 0.000 1.084 444 L CA -0.579 54.294 54.840 0.055 0.000 0.802 444 L CB 1.240 43.320 42.059 0.035 0.000 1.175 444 L HN -0.276 nan 8.230 nan 0.000 0.448 445 D N 2.062 122.531 120.400 0.115 0.000 2.308 445 D HA 0.637 5.274 4.640 -0.006 0.000 0.242 445 D C -0.657 175.713 176.300 0.116 0.000 1.059 445 D CA -0.051 54.031 54.000 0.136 0.000 0.830 445 D CB 2.268 43.199 40.800 0.217 0.000 1.161 445 D HN 0.581 nan 8.370 nan 0.000 0.494 446 A N 1.437 124.311 122.820 0.090 0.000 2.556 446 A HA 0.748 5.065 4.320 -0.006 0.000 0.294 446 A C -1.404 176.223 177.584 0.071 0.000 1.091 446 A CA -0.783 51.308 52.037 0.089 0.000 0.704 446 A CB 2.236 21.278 19.000 0.070 0.000 1.300 446 A HN 0.357 nan 8.150 nan 0.000 0.406 447 V N -0.031 119.937 119.914 0.091 0.000 2.969 447 V HA 0.828 4.944 4.120 -0.006 0.000 0.304 447 V C -0.802 175.342 176.094 0.084 0.000 1.192 447 V CA 0.246 62.587 62.300 0.068 0.000 0.962 447 V CB 1.864 33.742 31.823 0.091 0.000 1.045 447 V HN 2.222 nan 8.190 nan 0.000 0.428 448 A N 5.823 128.679 122.820 0.061 0.000 2.374 448 A HA 1.023 5.339 4.320 -0.006 0.000 0.317 448 A C -1.608 176.012 177.584 0.059 0.000 1.094 448 A CA -0.573 51.500 52.037 0.059 0.000 0.765 448 A CB 1.622 20.658 19.000 0.061 0.000 1.268 448 A HN 1.007 nan 8.150 nan 0.000 0.438 449 L N 0.552 121.799 121.223 0.040 0.000 2.409 449 L HA 0.676 5.013 4.340 -0.006 0.000 0.255 449 L C -0.380 176.490 176.870 0.001 0.000 1.027 449 L CA -0.161 54.717 54.840 0.064 0.000 0.834 449 L CB 2.050 44.187 42.059 0.130 0.000 1.426 449 L HN 0.790 nan 8.230 nan 0.000 0.411 450 M N 0.418 120.036 119.600 0.030 0.000 2.311 450 M HA 0.453 4.930 4.480 -0.006 0.000 0.325 450 M C -0.705 175.660 176.300 0.108 0.000 1.061 450 M CA -0.375 54.915 55.300 -0.017 0.000 0.957 450 M CB 1.430 34.008 32.600 -0.037 0.000 1.646 450 M HN 0.569 nan 8.290 nan 0.000 0.434 451 H N 3.718 122.739 119.070 -0.082 0.000 2.836 451 H HA 0.039 4.591 4.556 -0.006 0.000 0.368 451 H C -1.720 173.575 175.328 -0.055 0.000 1.164 451 H CA -1.337 54.680 56.048 -0.052 0.000 1.425 451 H CB 0.282 30.005 29.762 -0.064 0.000 1.414 451 H HN 0.481 nan 8.280 nan 0.000 0.614 452 P HA -0.217 nan 4.420 nan 0.000 0.217 452 P C 0.869 178.171 177.300 0.003 0.000 1.151 452 P CA 1.736 64.851 63.100 0.024 0.000 0.849 452 P CB 0.036 31.739 31.700 0.004 0.000 0.787 453 D N -2.244 118.157 120.400 0.003 0.000 2.363 453 D HA 0.052 4.689 4.640 -0.006 0.000 0.226 453 D C 1.438 177.665 176.300 -0.123 0.000 1.020 453 D CA 0.829 54.792 54.000 -0.062 0.000 0.892 453 D CB -0.886 39.864 40.800 -0.083 0.000 0.900 453 D HN 0.275 nan 8.370 nan 0.000 0.531 454 G N -0.138 108.600 108.800 -0.103 0.000 2.213 454 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.236 454 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.236 454 G C 0.476 175.236 174.900 -0.233 0.000 0.991 454 G CA 0.303 45.318 45.100 -0.141 0.000 0.629 454 G HN 0.829 nan 8.290 nan 0.000 0.517 455 S N 0.291 115.789 115.700 -0.336 0.000 2.600 455 S HA 0.769 5.236 4.470 -0.006 0.000 0.265 455 S C 0.470 174.724 174.600 -0.577 0.000 1.325 455 S CA 0.601 58.504 58.200 -0.495 0.000 1.002 455 S CB 1.907 64.765 63.200 -0.570 0.000 0.921 455 S HN 1.932 nan 8.310 nan 0.000 0.554 456 A N 0.415 122.746 122.820 -0.815 0.000 2.306 456 A HA 0.782 5.099 4.320 -0.006 0.000 0.330 456 A C -0.518 176.533 177.584 -0.888 0.000 1.146 456 A CA -0.843 50.609 52.037 -0.975 0.000 0.827 456 A CB 1.252 19.272 19.000 -1.633 0.000 1.178 456 A HN 1.482 nan 8.150 nan 0.000 0.490 457 V N 2.442 122.034 119.914 -0.537 0.000 2.686 457 V HA 0.658 4.774 4.120 -0.006 0.000 0.306 457 V C -1.415 174.625 176.094 -0.090 0.000 1.065 457 V CA -0.352 61.801 62.300 -0.244 0.000 0.894 457 V CB 1.908 33.734 31.823 0.004 0.000 1.004 457 V HN 0.814 nan 8.190 nan 0.000 0.424 458 V N 6.746 126.702 119.914 0.070 0.000 2.588 458 V HA 0.588 4.705 4.120 -0.006 0.000 0.304 458 V C -0.432 175.770 176.094 0.180 0.000 1.042 458 V CA -0.560 61.841 62.300 0.167 0.000 0.877 458 V CB 2.132 34.133 31.823 0.295 0.000 0.996 458 V HN 0.724 nan 8.190 nan 0.000 0.425 459 V N 5.157 125.128 119.914 0.095 0.000 2.483 459 V HA 0.633 4.750 4.120 -0.006 0.000 0.295 459 V C -0.380 175.767 176.094 0.088 0.000 1.035 459 V CA -0.595 61.704 62.300 -0.001 0.000 0.896 459 V CB 1.940 33.575 31.823 -0.312 0.000 0.986 459 V HN 0.593 nan 8.190 nan 0.000 0.447 460 V N 5.561 125.536 119.914 0.101 0.000 2.525 460 V HA 0.498 4.614 4.120 -0.006 0.000 0.299 460 V C -0.702 175.426 176.094 0.057 0.000 1.034 460 V CA -0.509 61.860 62.300 0.115 0.000 0.863 460 V CB 1.722 33.656 31.823 0.184 0.000 0.999 460 V HN 0.698 nan 8.190 nan 0.000 0.423 461 L N 4.507 125.783 121.223 0.089 0.000 2.329 461 L HA 0.726 5.063 4.340 -0.006 0.000 0.279 461 L C -0.525 176.409 176.870 0.107 0.000 1.014 461 L CA 0.064 54.973 54.840 0.115 0.000 0.814 461 L CB 1.791 43.970 42.059 0.200 0.000 1.257 461 L HN 0.638 nan 8.230 nan 0.000 0.424 462 N N 3.714 122.480 118.700 0.109 0.000 2.479 462 N HA 0.401 5.138 4.740 -0.006 0.000 0.261 462 N C 0.024 175.622 175.510 0.148 0.000 0.979 462 N CA -0.291 52.804 53.050 0.074 0.000 0.930 462 N CB 1.387 39.870 38.487 -0.007 0.000 1.172 462 N HN 0.721 nan 8.380 nan 0.000 0.499 463 R N 0.588 121.166 120.500 0.129 0.000 2.334 463 R HA 0.117 4.453 4.340 -0.006 0.000 0.212 463 R C 0.628 176.987 176.300 0.098 0.000 0.897 463 R CA -0.056 56.175 56.100 0.219 0.000 1.056 463 R CB 0.248 30.647 30.300 0.165 0.000 1.046 463 R HN 0.627 nan 8.270 nan 0.000 0.513 464 S N -0.186 115.453 115.700 -0.101 0.000 2.614 464 S HA 0.021 4.488 4.470 -0.006 0.000 0.265 464 S C 1.257 175.421 174.600 -0.727 0.000 1.303 464 S CA -0.223 57.829 58.200 -0.246 0.000 1.000 464 S CB 1.682 64.801 63.200 -0.134 0.000 0.935 464 S HN 0.182 nan 8.310 nan 0.000 0.551 465 S N 0.372 115.703 115.700 -0.615 0.000 2.527 465 S HA 0.156 4.622 4.470 -0.006 0.000 0.222 465 S C 0.244 174.653 174.600 -0.319 0.000 0.985 465 S CA -0.158 57.640 58.200 -0.670 0.000 0.921 465 S CB -0.494 62.609 63.200 -0.162 0.000 0.772 465 S HN 0.726 nan 8.310 nan 0.000 0.529 466 K N 2.156 122.424 120.400 -0.220 0.000 2.185 466 K HA 0.356 4.673 4.320 -0.006 0.000 0.269 466 K C -1.271 175.267 176.600 -0.103 0.000 0.987 466 K CA -0.783 55.433 56.287 -0.117 0.000 0.865 466 K CB 0.686 33.142 32.500 -0.074 0.000 1.090 466 K HN 0.095 nan 8.250 nan 0.000 0.450 467 D N 1.757 122.116 120.400 -0.068 0.000 2.488 467 D HA 0.031 4.668 4.640 -0.006 0.000 0.238 467 D C -0.435 175.842 176.300 -0.039 0.000 1.138 467 D CA 0.156 54.127 54.000 -0.048 0.000 0.873 467 D CB 0.823 41.610 40.800 -0.023 0.000 1.183 467 D HN 0.033 nan 8.370 nan 0.000 0.458 468 V N 4.486 124.377 119.914 -0.038 0.000 2.376 468 V HA 0.279 4.396 4.120 -0.006 0.000 0.287 468 V C -2.265 173.819 176.094 -0.017 0.000 1.015 468 V CA -1.733 60.551 62.300 -0.027 0.000 0.834 468 V CB 1.672 33.477 31.823 -0.030 0.000 1.001 468 V HN 0.381 nan 8.190 nan 0.000 0.428 469 P HA 0.511 nan 4.420 nan 0.000 0.275 469 P C -0.825 176.469 177.300 -0.011 0.000 1.227 469 P CA -0.135 62.965 63.100 0.000 0.000 0.781 469 P CB 0.853 32.559 31.700 0.009 0.000 0.906 470 L N -0.778 120.428 121.223 -0.029 0.000 2.671 470 L HA 0.813 5.149 4.340 -0.006 0.000 0.259 470 L C -1.187 175.611 176.870 -0.120 0.000 1.021 470 L CA -0.608 54.196 54.840 -0.060 0.000 0.871 470 L CB 2.008 44.028 42.059 -0.066 0.000 1.472 470 L HN 0.083 nan 8.230 nan 0.000 0.410 471 T N 1.596 116.051 114.554 -0.165 0.000 2.863 471 T HA 0.700 5.047 4.350 -0.006 0.000 0.285 471 T C -0.511 174.040 174.700 -0.247 0.000 1.009 471 T CA -0.273 61.673 62.100 -0.257 0.000 0.989 471 T CB 1.676 70.266 68.868 -0.463 0.000 1.004 471 T HN 0.504 nan 8.240 nan 0.000 0.455 472 I N 2.386 122.758 120.570 -0.330 0.000 2.378 472 I HA 0.429 4.595 4.170 -0.006 0.000 0.291 472 I C 0.123 176.021 176.117 -0.365 0.000 0.992 472 I CA -0.759 60.343 61.300 -0.330 0.000 1.154 472 I CB 1.579 39.310 38.000 -0.449 0.000 1.315 472 I HN 0.268 nan 8.210 nan 0.000 0.448 473 K N 5.173 125.387 120.400 -0.311 0.000 2.265 473 K HA 0.268 4.584 4.320 -0.006 0.000 0.267 473 K C -1.346 175.059 176.600 -0.325 0.000 0.994 473 K CA -0.497 55.495 56.287 -0.493 0.000 0.860 473 K CB 1.179 33.405 32.500 -0.456 0.000 1.099 473 K HN 0.473 nan 8.250 nan 0.000 0.448 474 D N 6.188 126.377 120.400 -0.351 0.000 2.440 474 D HA 0.216 4.852 4.640 -0.006 0.000 0.239 474 D C -1.706 174.492 176.300 -0.169 0.000 1.084 474 D CA -2.365 51.573 54.000 -0.103 0.000 0.843 474 D CB 1.896 42.775 40.800 0.131 0.000 1.097 474 D HN 0.284 nan 8.370 nan 0.000 0.531 475 P HA -0.053 nan 4.420 nan 0.000 0.225 475 P C 0.884 178.153 177.300 -0.052 0.000 1.148 475 P CA 0.452 63.486 63.100 -0.109 0.000 0.779 475 P CB 0.292 31.958 31.700 -0.057 0.000 0.780 476 A N -0.720 122.096 122.820 -0.006 0.000 2.119 476 A HA 0.089 4.406 4.320 -0.006 0.000 0.216 476 A C 2.008 179.611 177.584 0.032 0.000 1.152 476 A CA 1.216 53.270 52.037 0.027 0.000 0.708 476 A CB -0.519 18.517 19.000 0.060 0.000 0.805 476 A HN 0.144 nan 8.150 nan 0.000 0.460 477 V N -3.271 116.641 119.914 -0.003 0.000 3.245 477 V HA 0.489 4.606 4.120 -0.006 0.000 0.246 477 V C 1.044 177.095 176.094 -0.072 0.000 1.487 477 V CA 0.671 62.971 62.300 -0.000 0.000 1.154 477 V CB 0.117 31.978 31.823 0.064 0.000 0.971 477 V HN 1.044 nan 8.190 nan 0.000 0.443 478 G N 0.557 109.234 108.800 -0.205 0.000 2.255 478 G HA2 0.047 4.004 3.960 -0.006 0.000 0.216 478 G HA3 0.047 4.004 3.960 -0.006 0.000 0.216 478 G C -1.496 173.097 174.900 -0.512 0.000 1.307 478 G CA -0.536 44.419 45.100 -0.242 0.000 1.162 478 G HN 0.067 nan 8.290 nan 0.000 0.494 479 F N 0.963 120.808 119.950 -0.174 0.000 2.482 479 F HA 0.683 5.207 4.527 -0.006 0.000 0.331 479 F C 0.556 176.171 175.800 -0.308 0.000 1.115 479 F CA -0.844 57.003 58.000 -0.256 0.000 0.955 479 F CB 1.971 40.853 39.000 -0.197 0.000 1.136 479 F HN 0.327 nan 8.300 nan 0.000 0.452 480 L N 3.135 124.152 121.223 -0.342 0.000 2.259 480 L HA 0.436 4.772 4.340 -0.006 0.000 0.288 480 L C -0.336 176.310 176.870 -0.374 0.000 1.051 480 L CA -0.433 54.105 54.840 -0.502 0.000 0.824 480 L CB 0.723 42.156 42.059 -1.043 0.000 1.206 480 L HN 0.638 nan 8.230 nan 0.000 0.429 481 E N 2.205 122.304 120.200 -0.168 0.000 2.167 481 E HA 0.429 4.776 4.350 -0.006 0.000 0.284 481 E C -0.225 176.333 176.600 -0.071 0.000 1.016 481 E CA 0.000 56.342 56.400 -0.097 0.000 0.817 481 E CB 1.927 31.636 29.700 0.014 0.000 1.080 481 E HN 0.535 nan 8.360 nan 0.000 0.397 482 T N 2.421 116.922 114.554 -0.087 0.000 2.681 482 T HA 0.640 4.986 4.350 -0.006 0.000 0.296 482 T C -1.570 173.158 174.700 0.047 0.000 1.157 482 T CA -0.546 61.560 62.100 0.010 0.000 1.025 482 T CB 0.833 69.681 68.868 -0.034 0.000 1.441 482 T HN 0.332 nan 8.240 nan 0.000 0.504 483 I N 1.635 122.280 120.570 0.125 0.000 2.569 483 I HA 0.405 4.571 4.170 -0.006 0.000 0.290 483 I C -0.442 175.718 176.117 0.073 0.000 1.088 483 I CA -0.875 60.475 61.300 0.082 0.000 1.047 483 I CB 2.280 40.326 38.000 0.076 0.000 1.237 483 I HN 0.478 nan 8.210 nan 0.000 0.421 484 S N 7.244 122.922 115.700 -0.037 0.000 2.415 484 S HA 0.440 4.906 4.470 -0.006 0.000 0.313 484 S C -2.400 172.128 174.600 -0.120 0.000 1.067 484 S CA -1.459 56.630 58.200 -0.185 0.000 1.099 484 S CB 0.263 63.377 63.200 -0.144 0.000 0.991 484 S HN 0.223 nan 8.310 nan 0.000 0.491 485 P HA 0.145 nan 4.420 nan 0.000 0.269 485 P C 0.300 177.565 177.300 -0.059 0.000 1.209 485 P CA -0.067 63.011 63.100 -0.037 0.000 0.776 485 P CB 0.310 32.025 31.700 0.025 0.000 0.876 486 G N 1.965 110.713 108.800 -0.088 0.000 2.321 486 G HA2 0.006 3.963 3.960 -0.006 0.000 0.237 486 G HA3 0.006 3.963 3.960 -0.006 0.000 0.237 486 G C -0.675 174.168 174.900 -0.096 0.000 1.282 486 G CA -0.151 44.822 45.100 -0.213 0.000 0.886 486 G HN 0.581 nan 8.290 nan 0.000 0.528 487 Y N -0.052 120.318 120.300 0.116 0.000 2.988 487 Y HA -0.234 4.313 4.550 -0.006 0.000 0.193 487 Y C 1.176 177.222 175.900 0.243 0.000 1.388 487 Y CA 0.533 58.781 58.100 0.247 0.000 0.904 487 Y CB -1.890 36.616 38.460 0.077 0.000 1.297 487 Y HN 0.940 nan 8.280 nan 0.000 0.432 488 S N 0.121 116.048 115.700 0.379 0.000 2.627 488 S HA 0.904 5.370 4.470 -0.006 0.000 0.283 488 S C -0.816 173.944 174.600 0.266 0.000 1.127 488 S CA -0.889 57.501 58.200 0.317 0.000 0.863 488 S CB 3.297 66.551 63.200 0.090 0.000 1.121 488 S HN 0.517 nan 8.310 nan 0.000 0.479 489 I N 0.610 121.273 120.570 0.154 0.000 2.686 489 I HA 0.566 4.733 4.170 -0.006 0.000 0.295 489 I C -1.590 174.465 176.117 -0.102 0.000 1.114 489 I CA -0.569 60.660 61.300 -0.117 0.000 1.038 489 I CB 1.876 39.618 38.000 -0.430 0.000 1.238 489 I HN 0.921 nan 8.210 nan 0.000 0.420 490 H N 4.245 123.162 119.070 -0.256 0.000 2.679 490 H HA 0.426 4.979 4.556 -0.006 0.000 0.360 490 H C -1.139 174.069 175.328 -0.200 0.000 1.105 490 H CA -0.933 54.988 56.048 -0.212 0.000 1.196 490 H CB 2.365 31.997 29.762 -0.216 0.000 1.636 490 H HN 0.458 nan 8.280 nan 0.000 0.531 491 T N 3.112 117.648 114.554 -0.030 0.000 2.797 491 T HA 0.297 4.643 4.350 -0.006 0.000 0.279 491 T C -0.906 173.596 174.700 -0.331 0.000 0.991 491 T CA -0.589 61.436 62.100 -0.125 0.000 0.979 491 T CB 0.615 69.399 68.868 -0.141 0.000 0.943 491 T HN 0.307 nan 8.240 nan 0.000 0.444 492 Y N 2.134 122.479 120.300 0.075 0.000 2.377 492 Y HA 0.667 5.214 4.550 -0.006 0.000 0.339 492 Y C -0.314 175.689 175.900 0.172 0.000 1.011 492 Y CA -1.174 57.038 58.100 0.187 0.000 1.093 492 Y CB 1.294 39.914 38.460 0.267 0.000 1.201 492 Y HN 0.391 nan 8.280 nan 0.000 0.455 493 L N 3.571 125.027 121.223 0.388 0.000 2.410 493 L HA 0.595 4.931 4.340 -0.006 0.000 0.270 493 L C -1.329 175.804 176.870 0.439 0.000 0.983 493 L CA -0.564 54.379 54.840 0.173 0.000 0.822 493 L CB 1.447 43.545 42.059 0.065 0.000 1.285 493 L HN 0.750 nan 8.230 nan 0.000 0.409 494 W N 0.534 121.910 121.300 0.125 0.000 3.167 494 W HA 0.624 5.281 4.660 -0.006 0.000 0.324 494 W C -0.977 175.661 176.519 0.198 0.000 1.230 494 W CA -0.874 56.586 57.345 0.191 0.000 1.184 494 W CB 0.404 29.975 29.460 0.185 0.000 1.414 494 W HN 0.279 nan 8.180 nan 0.000 0.551 495 H N 1.572 120.787 119.070 0.243 0.000 2.629 495 H HA 0.391 4.944 4.556 -0.006 0.000 0.357 495 H C 0.960 176.411 175.328 0.205 0.000 1.121 495 H CA -0.060 56.061 56.048 0.122 0.000 1.406 495 H CB 1.454 31.306 29.762 0.151 0.000 1.456 495 H HN 0.519 nan 8.280 nan 0.000 0.579 496 R N 0.858 121.422 120.500 0.106 0.000 2.373 496 R HA 0.110 4.446 4.340 -0.006 0.000 0.221 496 R C -0.127 176.236 176.300 0.105 0.000 0.893 496 R CA 0.128 56.310 56.100 0.137 0.000 1.049 496 R CB 0.678 30.992 30.300 0.025 0.000 1.119 496 R HN 0.745 nan 8.270 nan 0.000 0.535 497 Q N 0.000 119.851 119.800 0.085 0.000 2.315 497 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 497 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 497 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481