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 3h45_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKNYVMAIDQ GTTSSRAIIF DRNGKKIGSS QKEFPQYFPK SGWVEHNANE DATA SEQUENCE IWNSVQSVIA GAFIESGIRP EAIAGIGITN QRETTVVWDK TTGQPIANAI DATA SEQUENCE VWQSRQSSPI ADQLKVDGHT EMIHEKTGLV IDAYFSATKV RWLLDNIEGA DATA SEQUENCE QEKADNGELL FGTIDSWLVW KLTDGQVHVT DYSNASRTML YNIHKLEWDQ DATA SEQUENCE EILDLLNIPS SMLPEVKSNS EVYGHTRSYE FYGSEVPIAG MAGDQQAALF DATA SEQUENCE GQMAFEKGMI KNTYGTGAFI VMNTGEEPQL SDNDLLTTIG YGINGKVYYA DATA SEQUENCE LEGSIFVAGS AIQWLRDGLR MIETSPQSEE LAAKAKGDNE VYVVPAFTGL DATA SEQUENCE GAPYWDSEAR GAVFGLTRGT TKEDFVRATL QAVAYQSKDV IDTMKKDSGI DATA SEQUENCE DIPLLKVDGG AAKNDLLMQF QADILDIDVQ RAANLETTAL GAAYLAGLAV DATA SEQUENCE GFWKDLDELK SMAEEGQMFT PEMPAEERDN LYEGWKQAVA ATQTFKFKAK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.631 176.600 0.051 0.000 1.382 3 E CA 0.000 56.419 56.400 0.031 0.000 0.976 3 E CB 0.000 29.716 29.700 0.027 0.000 0.812 4 K N 2.365 122.797 120.400 0.055 0.000 2.171 4 K HA 0.364 4.683 4.320 -0.002 0.000 0.274 4 K C -0.258 176.411 176.600 0.115 0.000 1.110 4 K CA -0.047 56.295 56.287 0.092 0.000 0.952 4 K CB 0.052 32.605 32.500 0.090 0.000 1.309 4 K HN 0.230 nan 8.250 nan 0.000 0.414 5 N N 1.535 120.241 118.700 0.010 0.000 2.184 5 N HA 0.047 4.786 4.740 -0.002 0.000 0.206 5 N C -0.567 174.774 175.510 -0.280 0.000 1.151 5 N CA 0.173 53.119 53.050 -0.174 0.000 0.878 5 N CB 0.459 38.642 38.487 -0.507 0.000 1.014 5 N HN 0.361 nan 8.380 nan 0.000 0.512 6 Y N -0.672 119.745 120.300 0.195 0.000 2.602 6 Y HA 0.593 5.142 4.550 -0.001 0.000 0.342 6 Y C -0.026 175.659 175.900 -0.358 0.000 1.029 6 Y CA -0.977 57.137 58.100 0.023 0.000 1.080 6 Y CB 1.686 40.210 38.460 0.107 0.000 1.284 6 Y HN -0.414 nan 8.280 nan 0.000 0.485 7 V N 2.932 122.752 119.914 -0.156 0.000 2.638 7 V HA 0.405 4.524 4.120 -0.002 0.000 0.306 7 V C -0.773 175.372 176.094 0.085 0.000 1.052 7 V CA -0.885 61.278 62.300 -0.227 0.000 0.885 7 V CB 1.962 33.502 31.823 -0.472 0.000 0.999 7 V HN 0.807 nan 8.190 nan 0.000 0.424 8 M N 4.692 124.337 119.600 0.075 0.000 2.300 8 M HA 0.828 5.307 4.480 -0.002 0.000 0.348 8 M C -0.362 176.018 176.300 0.133 0.000 1.151 8 M CA -0.316 55.044 55.300 0.101 0.000 1.046 8 M CB 1.428 34.077 32.600 0.082 0.000 1.647 8 M HN 0.750 nan 8.290 nan 0.000 0.451 9 A N 6.230 129.154 122.820 0.173 0.000 2.331 9 A HA 0.783 5.102 4.320 -0.002 0.000 0.320 9 A C -1.163 176.491 177.584 0.117 0.000 1.138 9 A CA -0.730 51.413 52.037 0.178 0.000 0.790 9 A CB 0.821 20.002 19.000 0.303 0.000 1.206 9 A HN 0.907 nan 8.150 nan 0.000 0.470 10 I N 2.205 122.837 120.570 0.103 0.000 2.382 10 I HA 0.273 4.442 4.170 -0.002 0.000 0.286 10 I C -1.032 175.142 176.117 0.095 0.000 1.002 10 I CA -0.452 60.903 61.300 0.091 0.000 1.135 10 I CB 1.946 40.009 38.000 0.105 0.000 1.288 10 I HN 0.591 nan 8.210 nan 0.000 0.448 11 D N 6.818 127.275 120.400 0.096 0.000 2.460 11 D HA 0.093 4.732 4.640 -0.002 0.000 0.232 11 D C -0.583 175.794 176.300 0.129 0.000 1.079 11 D CA -0.318 53.745 54.000 0.106 0.000 0.864 11 D CB 1.216 42.078 40.800 0.105 0.000 1.048 11 D HN 0.287 nan 8.370 nan 0.000 0.523 12 Q N 3.026 122.911 119.800 0.142 0.000 2.377 12 Q HA 0.460 4.799 4.340 -0.002 0.000 0.249 12 Q C -0.165 175.976 176.000 0.235 0.000 1.005 12 Q CA -0.536 55.376 55.803 0.180 0.000 0.912 12 Q CB 1.102 29.935 28.738 0.158 0.000 1.223 12 Q HN 0.632 nan 8.270 nan 0.000 0.459 13 G N 1.885 110.864 108.800 0.299 0.000 2.557 13 G HA2 0.240 4.199 3.960 -0.002 0.000 0.302 13 G HA3 0.240 4.199 3.960 -0.002 0.000 0.302 13 G C 0.648 175.849 174.900 0.501 0.000 1.311 13 G CA -0.200 45.104 45.100 0.340 0.000 1.030 13 G HN 0.566 nan 8.290 nan 0.000 0.509 14 T N -0.546 114.305 114.554 0.496 0.000 2.833 14 T HA -0.093 4.256 4.350 -0.002 0.000 0.269 14 T C 2.249 177.109 174.700 0.265 0.000 1.054 14 T CA 2.182 64.644 62.100 0.603 0.000 1.135 14 T CB -0.188 69.077 68.868 0.661 0.000 0.869 14 T HN 0.740 nan 8.240 nan 0.000 0.466 15 T N -1.773 112.759 114.554 -0.037 0.000 3.009 15 T HA 0.343 4.692 4.350 -0.002 0.000 0.267 15 T C 0.484 174.751 174.700 -0.720 0.000 0.942 15 T CA 0.108 61.867 62.100 -0.568 0.000 0.883 15 T CB 0.343 69.083 68.868 -0.213 0.000 1.192 15 T HN 0.370 nan 8.240 nan 0.000 0.524 16 S N 0.021 115.630 115.700 -0.152 0.000 2.579 16 S HA 0.768 5.237 4.470 -0.002 0.000 0.272 16 S C -1.183 173.595 174.600 0.297 0.000 1.141 16 S CA -0.687 57.553 58.200 0.065 0.000 0.843 16 S CB 1.976 65.190 63.200 0.023 0.000 1.122 16 S HN 0.135 nan 8.310 nan 0.000 0.468 17 S N 0.595 116.457 115.700 0.270 0.000 2.501 17 S HA 0.757 5.226 4.470 -0.002 0.000 0.301 17 S C -0.573 174.093 174.600 0.111 0.000 1.096 17 S CA -0.830 57.490 58.200 0.200 0.000 1.063 17 S CB 1.325 64.625 63.200 0.167 0.000 1.042 17 S HN 0.758 nan 8.310 nan 0.000 0.494 18 R N 0.927 121.481 120.500 0.090 0.000 2.744 18 R HA 0.770 5.109 4.340 -0.002 0.000 0.279 18 R C -1.884 174.431 176.300 0.026 0.000 0.977 18 R CA -0.688 55.441 56.100 0.047 0.000 0.906 18 R CB 1.535 31.868 30.300 0.056 0.000 1.197 18 R HN 0.708 nan 8.270 nan 0.000 0.463 19 A N 4.257 127.063 122.820 -0.023 0.000 2.402 19 A HA 0.596 4.915 4.320 -0.002 0.000 0.291 19 A C -1.564 175.950 177.584 -0.117 0.000 1.051 19 A CA -0.614 51.388 52.037 -0.057 0.000 0.716 19 A CB 1.015 19.952 19.000 -0.105 0.000 1.223 19 A HN 0.469 nan 8.150 nan 0.000 0.425 20 I N 2.585 123.080 120.570 -0.125 0.000 2.465 20 I HA 0.425 4.594 4.170 -0.002 0.000 0.291 20 I C -0.344 175.578 176.117 -0.325 0.000 1.014 20 I CA -0.360 60.761 61.300 -0.298 0.000 1.093 20 I CB 1.837 39.560 38.000 -0.462 0.000 1.267 20 I HN 0.575 nan 8.210 nan 0.000 0.431 21 I N 6.061 126.418 120.570 -0.355 0.000 2.315 21 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 21 I C -0.764 175.235 176.117 -0.197 0.000 1.006 21 I CA -0.328 60.856 61.300 -0.193 0.000 1.265 21 I CB 0.559 38.441 38.000 -0.196 0.000 1.387 21 I HN 0.300 nan 8.210 nan 0.000 0.475 22 F N 4.242 124.282 119.950 0.150 0.000 2.470 22 F HA 0.319 4.845 4.527 -0.001 0.000 0.329 22 F C 0.507 176.545 175.800 0.397 0.000 1.072 22 F CA -0.657 57.493 58.000 0.249 0.000 0.989 22 F CB 1.111 40.275 39.000 0.274 0.000 1.193 22 F HN 0.459 nan 8.300 nan 0.000 0.481 23 D N 0.506 121.291 120.400 0.642 0.000 2.437 23 D HA 0.188 4.827 4.640 -0.002 0.000 0.259 23 D C 0.780 177.441 176.300 0.603 0.000 1.118 23 D CA -0.739 53.595 54.000 0.557 0.000 1.017 23 D CB 0.629 41.683 40.800 0.423 0.000 1.120 23 D HN 0.532 nan 8.370 nan 0.000 0.541 24 R N -0.563 120.171 120.500 0.390 0.000 2.377 24 R HA -0.039 4.300 4.340 -0.002 0.000 0.207 24 R C 0.360 176.945 176.300 0.474 0.000 1.075 24 R CA 0.519 56.740 56.100 0.202 0.000 1.035 24 R CB -0.094 29.962 30.300 -0.406 0.000 0.857 24 R HN 0.356 nan 8.270 nan 0.000 0.475 25 N N -1.211 117.755 118.700 0.444 0.000 2.294 25 N HA 0.058 4.797 4.740 -0.002 0.000 0.186 25 N C 0.757 176.493 175.510 0.376 0.000 1.107 25 N CA 1.010 54.277 53.050 0.362 0.000 0.884 25 N CB 1.476 40.104 38.487 0.235 0.000 1.030 25 N HN 0.361 nan 8.380 nan 0.000 0.482 26 G N 1.312 110.412 108.800 0.499 0.000 2.168 26 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.197 26 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.197 26 G C 0.036 175.246 174.900 0.517 0.000 0.997 26 G CA -0.077 45.262 45.100 0.398 0.000 0.658 26 G HN 0.372 nan 8.290 nan 0.000 0.513 27 K N 1.318 122.008 120.400 0.484 0.000 2.172 27 K HA 0.542 4.861 4.320 -0.002 0.000 0.276 27 K C 0.473 177.261 176.600 0.314 0.000 1.013 27 K CA -0.733 55.771 56.287 0.362 0.000 0.913 27 K CB 0.465 33.114 32.500 0.249 0.000 1.055 27 K HN 0.164 nan 8.250 nan 0.000 0.461 28 K N 4.383 124.846 120.400 0.105 0.000 2.298 28 K HA 0.146 4.465 4.320 -0.002 0.000 0.280 28 K C 0.391 176.969 176.600 -0.036 0.000 1.032 28 K CA -0.505 55.691 56.287 -0.151 0.000 0.958 28 K CB 0.734 33.090 32.500 -0.240 0.000 0.978 28 K HN 0.515 nan 8.250 nan 0.000 0.472 29 I N 0.946 121.478 120.570 -0.063 0.000 4.181 29 I HA 0.158 4.327 4.170 -0.002 0.000 0.331 29 I C 0.814 176.868 176.117 -0.105 0.000 1.312 29 I CA 0.218 61.493 61.300 -0.041 0.000 1.146 29 I CB 0.092 38.062 38.000 -0.049 0.000 1.074 29 I HN 0.771 nan 8.210 nan 0.000 0.402 30 G N -0.392 108.314 108.800 -0.155 0.000 2.632 30 G HA2 0.538 4.497 3.960 -0.002 0.000 0.292 30 G HA3 0.538 4.497 3.960 -0.002 0.000 0.292 30 G C -1.531 173.255 174.900 -0.190 0.000 1.465 30 G CA -0.226 44.782 45.100 -0.154 0.000 0.824 30 G HN -0.069 nan 8.290 nan 0.000 0.509 31 S N -1.202 114.408 115.700 -0.150 0.000 2.588 31 S HA 0.857 5.326 4.470 -0.002 0.000 0.269 31 S C -1.325 173.212 174.600 -0.105 0.000 1.157 31 S CA -0.002 58.111 58.200 -0.144 0.000 0.824 31 S CB 1.858 64.983 63.200 -0.125 0.000 1.126 31 S HN 1.637 nan 8.310 nan 0.000 0.464 32 S N 1.362 117.007 115.700 -0.090 0.000 2.548 32 S HA 0.555 5.024 4.470 -0.002 0.000 0.278 32 S C -1.989 172.588 174.600 -0.037 0.000 1.150 32 S CA -0.430 57.731 58.200 -0.065 0.000 0.907 32 S CB 1.590 64.741 63.200 -0.082 0.000 1.108 32 S HN 0.773 nan 8.310 nan 0.000 0.459 33 Q N 2.805 122.595 119.800 -0.017 0.000 2.331 33 Q HA 0.624 4.963 4.340 -0.002 0.000 0.272 33 Q C -1.792 174.217 176.000 0.014 0.000 1.062 33 Q CA -0.681 55.127 55.803 0.008 0.000 0.806 33 Q CB 1.685 30.432 28.738 0.014 0.000 1.312 33 Q HN 0.669 nan 8.270 nan 0.000 0.431 34 K N 2.532 122.955 120.400 0.037 0.000 2.525 34 K HA 0.344 4.663 4.320 -0.002 0.000 0.254 34 K C -1.295 175.346 176.600 0.068 0.000 0.934 34 K CA -0.436 55.876 56.287 0.041 0.000 0.802 34 K CB 1.929 34.451 32.500 0.037 0.000 1.295 34 K HN 0.656 nan 8.250 nan 0.000 0.433 35 E N 2.160 122.371 120.200 0.018 0.000 2.314 35 E HA 0.360 4.709 4.350 -0.002 0.000 0.262 35 E C -0.816 175.783 176.600 -0.002 0.000 1.093 35 E CA -0.631 55.726 56.400 -0.071 0.000 0.908 35 E CB 0.741 30.370 29.700 -0.117 0.000 1.091 35 E HN 0.375 nan 8.360 nan 0.000 0.425 36 F N -1.749 118.167 119.950 -0.057 0.000 2.599 36 F HA 0.576 5.102 4.527 -0.002 0.000 0.311 36 F C -2.854 172.863 175.800 -0.139 0.000 1.076 36 F CA -3.469 54.484 58.000 -0.079 0.000 0.937 36 F CB -0.010 38.945 39.000 -0.075 0.000 1.282 36 F HN 0.153 nan 8.300 nan 0.000 0.460 37 P HA 0.065 nan 4.420 nan 0.000 0.263 37 P C -0.959 176.118 177.300 -0.370 0.000 1.175 37 P CA 0.264 63.230 63.100 -0.223 0.000 0.761 37 P CB 0.469 32.048 31.700 -0.201 0.000 0.794 38 Q N 1.850 121.321 119.800 -0.548 0.000 2.301 38 Q HA 0.477 4.816 4.340 -0.002 0.000 0.267 38 Q C -0.933 174.472 176.000 -0.991 0.000 1.035 38 Q CA -0.427 55.066 55.803 -0.517 0.000 0.856 38 Q CB 1.653 30.215 28.738 -0.293 0.000 1.337 38 Q HN 0.429 nan 8.270 nan 0.000 0.450 39 Y N 0.464 120.371 120.300 -0.656 0.000 2.421 39 Y HA 0.433 4.982 4.550 -0.002 0.000 0.339 39 Y C -0.728 174.697 175.900 -0.792 0.000 0.996 39 Y CA -0.791 56.980 58.100 -0.547 0.000 1.046 39 Y CB 1.321 39.681 38.460 -0.166 0.000 1.226 39 Y HN 0.408 nan 8.280 nan 0.000 0.445 40 F N 3.877 123.945 119.950 0.197 0.000 2.550 40 F HA 0.362 4.888 4.527 -0.002 0.000 0.348 40 F C -1.743 174.107 175.800 0.084 0.000 1.219 40 F CA -1.903 56.170 58.000 0.120 0.000 1.203 40 F CB 0.797 39.828 39.000 0.051 0.000 1.436 40 F HN 0.346 nan 8.300 nan 0.000 0.541 41 P HA -0.085 nan 4.420 nan 0.000 0.230 41 P C -0.148 177.067 177.300 -0.141 0.000 1.158 41 P CA 0.831 63.963 63.100 0.053 0.000 0.769 41 P CB 0.826 32.578 31.700 0.087 0.000 0.807 42 K N -0.299 119.986 120.400 -0.190 0.000 2.580 42 K HA 0.224 4.543 4.320 -0.002 0.000 0.258 42 K C -0.822 175.644 176.600 -0.223 0.000 0.936 42 K CA -0.528 55.502 56.287 -0.428 0.000 0.852 42 K CB 1.675 33.469 32.500 -1.177 0.000 1.329 42 K HN -0.246 nan 8.250 nan 0.000 0.430 43 S N 2.187 117.811 115.700 -0.127 0.000 2.931 43 S HA 0.136 4.605 4.470 -0.002 0.000 0.342 43 S C 1.124 175.758 174.600 0.058 0.000 1.220 43 S CA 2.199 60.379 58.200 -0.033 0.000 1.045 43 S CB -0.612 62.563 63.200 -0.041 0.000 0.758 43 S HN 1.051 nan 8.310 nan 0.000 0.508 44 G N 4.310 113.182 108.800 0.121 0.000 2.234 44 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.235 44 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.235 44 G C -0.216 174.872 174.900 0.314 0.000 0.997 44 G CA 0.074 45.288 45.100 0.190 0.000 0.623 44 G HN 0.639 nan 8.290 nan 0.000 0.514 45 W N 0.424 121.722 121.300 -0.005 0.000 2.438 45 W HA 0.711 5.369 4.660 -0.002 0.000 0.324 45 W C 0.027 176.549 176.519 0.005 0.000 1.119 45 W CA -1.094 56.220 57.345 -0.052 0.000 1.221 45 W CB 1.595 31.018 29.460 -0.063 0.000 1.253 45 W HN 0.231 nan 8.180 nan 0.000 0.555 46 V N 3.129 123.088 119.914 0.075 0.000 2.668 46 V HA 0.430 4.549 4.120 -0.002 0.000 0.304 46 V C -0.407 175.576 176.094 -0.185 0.000 1.071 46 V CA -1.216 61.049 62.300 -0.058 0.000 0.894 46 V CB 1.705 33.479 31.823 -0.082 0.000 1.008 46 V HN 0.514 nan 8.190 nan 0.000 0.425 47 E N 2.335 122.448 120.200 -0.145 0.000 2.416 47 E HA 0.669 5.018 4.350 -0.002 0.000 0.273 47 E C -1.470 175.225 176.600 0.159 0.000 0.935 47 E CA -0.984 55.367 56.400 -0.082 0.000 0.784 47 E CB 3.110 32.806 29.700 -0.005 0.000 1.301 47 E HN 0.805 nan 8.360 nan 0.000 0.454 48 H N 0.074 119.229 119.070 0.142 0.000 2.865 48 H HA 0.287 4.842 4.556 -0.001 0.000 0.372 48 H C -0.767 174.649 175.328 0.147 0.000 1.173 48 H CA -1.107 55.086 56.048 0.241 0.000 1.147 48 H CB 1.999 31.866 29.762 0.176 0.000 1.805 48 H HN 0.280 nan 8.280 nan 0.000 0.553 49 N N 1.330 120.224 118.700 0.323 0.000 2.457 49 N HA 0.110 4.849 4.740 -0.002 0.000 0.250 49 N C 0.578 176.124 175.510 0.061 0.000 0.982 49 N CA 0.001 53.132 53.050 0.136 0.000 0.941 49 N CB 1.563 40.154 38.487 0.173 0.000 1.120 49 N HN 0.785 nan 8.380 nan 0.000 0.505 50 A N 4.620 127.400 122.820 -0.067 0.000 1.948 50 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 50 A C 1.810 179.543 177.584 0.249 0.000 1.177 50 A CA 1.365 53.299 52.037 -0.171 0.000 0.636 50 A CB -0.289 18.194 19.000 -0.863 0.000 0.815 50 A HN 0.774 nan 8.150 nan 0.000 0.449 51 N N -0.429 118.419 118.700 0.247 0.000 2.142 51 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 51 N C 1.691 177.375 175.510 0.290 0.000 1.023 51 N CA 1.450 54.725 53.050 0.376 0.000 0.852 51 N CB -0.398 38.247 38.487 0.263 0.000 0.998 51 N HN 0.695 nan 8.380 nan 0.000 0.424 52 E N 0.631 120.937 120.200 0.175 0.000 2.077 52 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 52 E C 1.977 178.586 176.600 0.015 0.000 0.989 52 E CA 0.624 57.093 56.400 0.115 0.000 0.800 52 E CB -0.000 29.792 29.700 0.155 0.000 0.746 52 E HN 0.314 nan 8.360 nan 0.000 0.452 53 I N 0.341 120.868 120.570 -0.072 0.000 2.252 53 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 53 I C 2.340 178.494 176.117 0.063 0.000 1.102 53 I CA 0.877 62.015 61.300 -0.271 0.000 1.385 53 I CB -0.412 37.424 38.000 -0.273 0.000 1.064 53 I HN 0.426 nan 8.210 nan 0.000 0.414 54 W N 2.534 123.874 121.300 0.067 0.000 2.338 54 W HA -0.263 4.396 4.660 -0.001 0.000 0.304 54 W C 2.084 178.603 176.519 -0.001 0.000 1.212 54 W CA 1.314 58.676 57.345 0.027 0.000 1.264 54 W CB -0.214 29.265 29.460 0.032 0.000 1.142 54 W HN 0.192 nan 8.180 nan 0.000 0.512 55 N N 0.719 119.312 118.700 -0.177 0.000 2.166 55 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 55 N C 2.006 177.384 175.510 -0.220 0.000 1.019 55 N CA 2.272 55.142 53.050 -0.300 0.000 0.856 55 N CB -0.918 37.507 38.487 -0.104 0.000 0.993 55 N HN 0.248 nan 8.380 nan 0.000 0.426 56 S N -0.026 115.613 115.700 -0.101 0.000 2.368 56 S HA -0.052 4.417 4.470 -0.002 0.000 0.224 56 S C 2.181 176.738 174.600 -0.073 0.000 1.029 56 S CA 0.930 59.113 58.200 -0.029 0.000 0.988 56 S CB -0.773 62.483 63.200 0.093 0.000 0.838 56 S HN 0.029 nan 8.310 nan 0.000 0.462 57 V N 2.563 122.415 119.914 -0.103 0.000 2.343 57 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 57 V C 2.938 178.899 176.094 -0.223 0.000 1.051 57 V CA 2.109 64.356 62.300 -0.089 0.000 1.036 57 V CB -0.989 30.856 31.823 0.036 0.000 0.654 57 V HN 0.559 nan 8.190 nan 0.000 0.451 58 Q N -0.292 119.222 119.800 -0.476 0.000 2.050 58 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 58 Q C 2.509 178.366 176.000 -0.239 0.000 0.980 58 Q CA 1.964 57.489 55.803 -0.464 0.000 0.840 58 Q CB -0.349 28.008 28.738 -0.635 0.000 0.898 58 Q HN 0.594 nan 8.270 nan 0.000 0.424 59 S N 0.905 116.489 115.700 -0.194 0.000 2.351 59 S HA -0.165 4.304 4.470 -0.002 0.000 0.220 59 S C 2.280 176.822 174.600 -0.098 0.000 1.035 59 S CA 1.767 59.898 58.200 -0.114 0.000 1.031 59 S CB -0.542 62.613 63.200 -0.075 0.000 0.928 59 S HN 0.471 nan 8.310 nan 0.000 0.433 60 V N 0.423 120.284 119.914 -0.089 0.000 2.626 60 V HA -0.058 4.061 4.120 -0.002 0.000 0.252 60 V C 1.875 177.886 176.094 -0.137 0.000 1.067 60 V CA 1.321 63.570 62.300 -0.085 0.000 1.081 60 V CB -1.023 30.771 31.823 -0.048 0.000 0.686 60 V HN 0.432 nan 8.190 nan 0.000 0.468 61 I N 1.329 121.803 120.570 -0.159 0.000 2.179 61 I HA -0.171 3.998 4.170 -0.002 0.000 0.242 61 I C 2.925 178.890 176.117 -0.253 0.000 1.088 61 I CA 1.800 62.950 61.300 -0.250 0.000 1.357 61 I CB -0.611 37.248 38.000 -0.235 0.000 1.051 61 I HN 0.380 nan 8.210 nan 0.000 0.409 62 A N 0.732 123.482 122.820 -0.117 0.000 1.929 62 A HA -0.057 4.262 4.320 -0.002 0.000 0.216 62 A C 2.418 179.985 177.584 -0.029 0.000 1.176 62 A CA 1.578 53.608 52.037 -0.012 0.000 0.628 62 A CB -1.314 17.658 19.000 -0.046 0.000 0.816 62 A HN 0.460 nan 8.150 nan 0.000 0.444 63 G N -0.301 108.452 108.800 -0.077 0.000 2.440 63 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.218 63 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.218 63 G C 1.695 176.543 174.900 -0.087 0.000 1.154 63 G CA 1.433 46.491 45.100 -0.070 0.000 0.767 63 G HN 0.766 nan 8.290 nan 0.000 0.552 64 A N 0.121 122.844 122.820 -0.162 0.000 1.929 64 A HA 0.238 4.557 4.320 -0.002 0.000 0.216 64 A C 2.134 179.618 177.584 -0.167 0.000 1.176 64 A CA 1.119 53.029 52.037 -0.213 0.000 0.628 64 A CB -0.421 18.382 19.000 -0.329 0.000 0.816 64 A HN 0.237 nan 8.150 nan 0.000 0.444 65 F N 0.227 120.110 119.950 -0.112 0.000 2.113 65 F HA -0.079 4.447 4.527 -0.002 0.000 0.297 65 F C 2.178 177.915 175.800 -0.104 0.000 1.103 65 F CA 0.854 58.785 58.000 -0.115 0.000 1.248 65 F CB -0.625 38.299 39.000 -0.126 0.000 0.999 65 F HN 0.107 nan 8.300 nan 0.000 0.475 66 I N -0.320 120.314 120.570 0.106 0.000 2.264 66 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 66 I C 2.483 178.600 176.117 -0.000 0.000 1.111 66 I CA 1.682 62.998 61.300 0.028 0.000 1.382 66 I CB -0.423 37.577 38.000 -0.000 0.000 1.060 66 I HN 0.223 nan 8.210 nan 0.000 0.418 67 E N 0.715 120.904 120.200 -0.018 0.000 2.112 67 E HA -0.168 4.181 4.350 -0.002 0.000 0.190 67 E C 2.224 178.802 176.600 -0.037 0.000 0.979 67 E CA 1.351 57.731 56.400 -0.032 0.000 0.814 67 E CB 0.151 29.822 29.700 -0.048 0.000 0.762 67 E HN 0.495 nan 8.360 nan 0.000 0.460 68 S N -1.162 114.510 115.700 -0.048 0.000 2.470 68 S HA 0.113 4.582 4.470 -0.002 0.000 0.225 68 S C 1.686 176.254 174.600 -0.053 0.000 1.006 68 S CA 0.755 58.912 58.200 -0.071 0.000 0.934 68 S CB 0.342 63.463 63.200 -0.132 0.000 0.778 68 S HN 0.462 nan 8.310 nan 0.000 0.517 69 G N 0.984 109.773 108.800 -0.019 0.000 2.176 69 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.253 69 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.253 69 G C 0.103 174.995 174.900 -0.013 0.000 0.979 69 G CA 0.181 45.273 45.100 -0.013 0.000 0.641 69 G HN 0.482 nan 8.290 nan 0.000 0.530 70 I N 0.642 121.202 120.570 -0.016 0.000 2.882 70 I HA 0.410 4.579 4.170 -0.002 0.000 0.286 70 I C 1.148 177.269 176.117 0.006 0.000 1.139 70 I CA -0.105 61.189 61.300 -0.010 0.000 1.379 70 I CB 0.487 38.428 38.000 -0.098 0.000 1.410 70 I HN 0.145 nan 8.210 nan 0.000 0.594 71 R N 4.073 124.543 120.500 -0.049 0.000 2.664 71 R HA 0.327 4.666 4.340 -0.002 0.000 0.286 71 R C -1.772 174.341 176.300 -0.312 0.000 0.967 71 R CA -1.439 54.517 56.100 -0.240 0.000 0.933 71 R CB 1.073 31.305 30.300 -0.113 0.000 1.146 71 R HN 0.261 nan 8.270 nan 0.000 0.468 72 P HA -0.233 nan 4.420 nan 0.000 0.218 72 P C 0.485 177.833 177.300 0.079 0.000 1.148 72 P CA 1.308 64.237 63.100 -0.286 0.000 0.822 72 P CB 0.178 31.732 31.700 -0.244 0.000 0.784 73 E N -0.436 119.774 120.200 0.017 0.000 2.472 73 E HA -0.064 4.285 4.350 -0.002 0.000 0.200 73 E C 1.450 178.111 176.600 0.102 0.000 1.046 73 E CA 0.964 57.401 56.400 0.062 0.000 0.871 73 E CB -0.661 29.059 29.700 0.034 0.000 0.806 73 E HN 0.148 nan 8.360 nan 0.000 0.533 74 A N 1.154 124.065 122.820 0.152 0.000 2.308 74 A HA 0.209 4.528 4.320 -0.002 0.000 0.217 74 A C 0.538 178.291 177.584 0.282 0.000 1.216 74 A CA -0.361 51.814 52.037 0.230 0.000 0.864 74 A CB 0.150 19.349 19.000 0.332 0.000 0.902 74 A HN 0.159 nan 8.150 nan 0.000 0.499 75 I N 0.561 121.285 120.570 0.256 0.000 2.352 75 I HA 0.241 4.410 4.170 -0.002 0.000 0.290 75 I C 1.449 177.613 176.117 0.079 0.000 1.036 75 I CA 0.102 61.531 61.300 0.215 0.000 1.336 75 I CB 0.577 38.755 38.000 0.297 0.000 1.407 75 I HN 0.201 nan 8.210 nan 0.000 0.497 76 A N 5.360 128.167 122.820 -0.022 0.000 1.930 76 A HA 0.398 4.717 4.320 -0.002 0.000 0.215 76 A C 1.080 178.612 177.584 -0.087 0.000 1.176 76 A CA 1.129 53.132 52.037 -0.057 0.000 0.632 76 A CB -0.131 18.801 19.000 -0.114 0.000 0.819 76 A HN 0.850 nan 8.150 nan 0.000 0.445 77 G N -1.870 106.847 108.800 -0.138 0.000 2.623 77 G HA2 0.519 4.478 3.960 -0.002 0.000 0.290 77 G HA3 0.519 4.478 3.960 -0.002 0.000 0.290 77 G C -1.427 173.417 174.900 -0.092 0.000 1.437 77 G CA -0.639 44.392 45.100 -0.115 0.000 0.798 77 G HN 0.146 nan 8.290 nan 0.000 0.488 78 I N 0.463 120.985 120.570 -0.080 0.000 2.509 78 I HA 0.613 4.782 4.170 -0.002 0.000 0.293 78 I C 0.549 176.676 176.117 0.017 0.000 1.020 78 I CA -0.850 60.428 61.300 -0.037 0.000 1.088 78 I CB 2.399 40.338 38.000 -0.101 0.000 1.267 78 I HN 0.637 nan 8.210 nan 0.000 0.430 79 G N 6.468 115.301 108.800 0.056 0.000 2.415 79 G HA2 0.788 4.747 3.960 -0.002 0.000 0.327 79 G HA3 0.788 4.747 3.960 -0.002 0.000 0.327 79 G C -0.965 173.975 174.900 0.068 0.000 1.182 79 G CA -0.432 44.710 45.100 0.070 0.000 0.924 79 G HN 0.468 nan 8.290 nan 0.000 0.470 80 I N 1.157 121.757 120.570 0.049 0.000 2.436 80 I HA 0.421 4.590 4.170 -0.002 0.000 0.289 80 I C -0.144 175.990 176.117 0.028 0.000 1.010 80 I CA -0.541 60.783 61.300 0.040 0.000 1.098 80 I CB 2.587 40.594 38.000 0.011 0.000 1.266 80 I HN 0.450 nan 8.210 nan 0.000 0.434 81 T N 6.098 120.681 114.554 0.048 0.000 2.900 81 T HA 0.573 4.922 4.350 -0.002 0.000 0.295 81 T C -1.201 173.537 174.700 0.062 0.000 1.044 81 T CA -0.617 61.508 62.100 0.042 0.000 0.995 81 T CB 1.254 70.150 68.868 0.047 0.000 1.072 81 T HN 0.835 nan 8.240 nan 0.000 0.473 82 N N 2.208 120.940 118.700 0.053 0.000 2.732 82 N HA 0.260 4.999 4.740 -0.002 0.000 0.259 82 N C -1.318 174.234 175.510 0.070 0.000 1.402 82 N CA -0.883 52.218 53.050 0.085 0.000 0.829 82 N CB 1.480 40.022 38.487 0.092 0.000 1.495 82 N HN 0.777 nan 8.380 nan 0.000 0.511 83 Q N 0.716 120.596 119.800 0.134 0.000 2.297 83 Q HA 0.309 4.648 4.340 -0.002 0.000 0.267 83 Q C -0.390 175.655 176.000 0.075 0.000 1.006 83 Q CA -0.200 55.675 55.803 0.120 0.000 0.896 83 Q CB 1.030 29.985 28.738 0.362 0.000 1.186 83 Q HN 0.355 nan 8.270 nan 0.000 0.392 84 R N 1.950 122.400 120.500 -0.083 0.000 2.649 84 R HA 0.071 4.410 4.340 -0.002 0.000 0.270 84 R C 0.056 176.402 176.300 0.077 0.000 1.105 84 R CA -0.197 55.884 56.100 -0.032 0.000 1.193 84 R CB 0.324 30.555 30.300 -0.115 0.000 1.120 84 R HN 0.903 nan 8.270 nan 0.000 0.561 85 E N -1.478 118.789 120.200 0.112 0.000 5.150 85 E HA -0.248 4.101 4.350 -0.002 0.000 0.167 85 E C -0.356 176.385 176.600 0.235 0.000 1.196 85 E CA 2.263 58.769 56.400 0.176 0.000 2.189 85 E CB -1.515 28.247 29.700 0.104 0.000 1.820 85 E HN 0.693 nan 8.360 nan 0.000 0.420 86 T N 2.494 117.218 114.554 0.283 0.000 2.709 86 T HA 0.078 4.427 4.350 -0.002 0.000 0.269 86 T C 0.064 174.863 174.700 0.165 0.000 1.008 86 T CA 1.186 63.419 62.100 0.222 0.000 1.194 86 T CB 0.139 69.165 68.868 0.264 0.000 0.986 86 T HN 0.152 nan 8.240 nan 0.000 0.508 87 T N 4.089 118.732 114.554 0.148 0.000 2.829 87 T HA 0.562 4.911 4.350 -0.002 0.000 0.282 87 T C -0.088 174.669 174.700 0.094 0.000 0.990 87 T CA -0.631 61.594 62.100 0.208 0.000 1.028 87 T CB 1.139 70.195 68.868 0.314 0.000 0.951 87 T HN 0.355 nan 8.240 nan 0.000 0.460 88 V N 3.179 123.142 119.914 0.081 0.000 2.709 88 V HA 0.595 4.714 4.120 -0.002 0.000 0.308 88 V C -0.620 175.570 176.094 0.160 0.000 1.062 88 V CA -0.822 61.478 62.300 0.000 0.000 0.901 88 V CB 2.114 33.780 31.823 -0.262 0.000 1.003 88 V HN 0.679 nan 8.190 nan 0.000 0.425 89 V N 4.202 124.182 119.914 0.111 0.000 2.531 89 V HA 0.677 4.796 4.120 -0.002 0.000 0.301 89 V C -0.880 175.256 176.094 0.069 0.000 1.034 89 V CA -0.475 61.845 62.300 0.034 0.000 0.865 89 V CB 1.648 33.483 31.823 0.019 0.000 0.995 89 V HN 1.058 nan 8.190 nan 0.000 0.424 90 W N 2.340 123.517 121.300 -0.205 0.000 3.029 90 W HA 0.738 5.397 4.660 -0.001 0.000 0.339 90 W C -0.958 175.455 176.519 -0.176 0.000 1.198 90 W CA -1.216 56.008 57.345 -0.200 0.000 1.148 90 W CB 0.914 30.234 29.460 -0.233 0.000 1.451 90 W HN 0.538 nan 8.180 nan 0.000 0.564 91 D N 2.007 122.488 120.400 0.136 0.000 2.358 91 D HA 0.017 4.656 4.640 -0.002 0.000 0.258 91 D C 1.396 177.776 176.300 0.134 0.000 1.223 91 D CA 0.227 54.266 54.000 0.065 0.000 0.886 91 D CB 1.366 42.231 40.800 0.108 0.000 1.120 91 D HN 0.579 nan 8.370 nan 0.000 0.482 92 K N 2.119 122.509 120.400 -0.016 0.000 2.209 92 K HA -0.154 4.165 4.320 -0.002 0.000 0.204 92 K C 1.059 177.834 176.600 0.292 0.000 1.048 92 K CA 1.400 57.739 56.287 0.087 0.000 0.940 92 K CB 0.182 32.669 32.500 -0.022 0.000 0.729 92 K HN 0.433 nan 8.250 nan 0.000 0.451 93 T N -0.240 114.431 114.554 0.194 0.000 2.837 93 T HA -0.098 4.251 4.350 -0.002 0.000 0.248 93 T C 1.925 176.746 174.700 0.202 0.000 1.033 93 T CA 1.662 63.868 62.100 0.177 0.000 1.150 93 T CB -0.308 68.621 68.868 0.103 0.000 0.865 93 T HN 0.554 nan 8.240 nan 0.000 0.425 94 T N -0.634 114.032 114.554 0.186 0.000 2.985 94 T HA 0.260 4.609 4.350 -0.002 0.000 0.266 94 T C 1.862 176.711 174.700 0.248 0.000 1.076 94 T CA 1.231 63.434 62.100 0.172 0.000 1.135 94 T CB -0.500 68.446 68.868 0.131 0.000 0.890 94 T HN 0.617 nan 8.240 nan 0.000 0.480 95 G N 0.905 109.936 108.800 0.384 0.000 2.143 95 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.249 95 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.249 95 G C -0.183 174.932 174.900 0.358 0.000 0.981 95 G CA -0.037 45.383 45.100 0.533 0.000 0.665 95 G HN 0.650 nan 8.290 nan 0.000 0.528 96 Q N 0.339 120.302 119.800 0.272 0.000 2.278 96 Q HA 0.416 4.755 4.340 -0.002 0.000 0.257 96 Q C -2.351 173.755 176.000 0.177 0.000 0.928 96 Q CA -1.967 53.959 55.803 0.204 0.000 0.932 96 Q CB 1.471 30.294 28.738 0.142 0.000 1.221 96 Q HN 0.202 nan 8.270 nan 0.000 0.434 97 P HA -0.016 nan 4.420 nan 0.000 0.265 97 P C 0.887 178.212 177.300 0.041 0.000 1.187 97 P CA 0.247 63.354 63.100 0.011 0.000 0.766 97 P CB 0.369 31.975 31.700 -0.157 0.000 0.820 98 I N 0.160 120.754 120.570 0.041 0.000 3.001 98 I HA 0.292 4.461 4.170 -0.002 0.000 0.268 98 I C 0.581 176.714 176.117 0.027 0.000 1.267 98 I CA 0.629 61.947 61.300 0.031 0.000 1.472 98 I CB -0.130 37.879 38.000 0.016 0.000 1.089 98 I HN 0.247 nan 8.210 nan 0.000 0.468 99 A N 0.422 123.253 122.820 0.018 0.000 2.456 99 A HA 0.390 4.709 4.320 -0.002 0.000 0.294 99 A C -1.033 176.546 177.584 -0.008 0.000 1.057 99 A CA -0.842 51.210 52.037 0.025 0.000 0.623 99 A CB 0.042 19.090 19.000 0.080 0.000 1.338 99 A HN 0.151 nan 8.150 nan 0.000 0.464 100 N N 0.487 119.179 118.700 -0.012 0.000 2.344 100 N HA 0.410 5.149 4.740 -0.002 0.000 0.236 100 N C 0.368 175.853 175.510 -0.043 0.000 1.279 100 N CA 0.976 54.002 53.050 -0.039 0.000 0.882 100 N CB 0.593 39.045 38.487 -0.057 0.000 1.110 100 N HN 1.069 nan 8.380 nan 0.000 0.436 101 A N 1.639 124.426 122.820 -0.055 0.000 2.340 101 A HA 0.392 4.712 4.320 -0.002 0.000 0.268 101 A C 0.059 177.580 177.584 -0.105 0.000 1.100 101 A CA -0.474 51.519 52.037 -0.074 0.000 0.803 101 A CB 0.196 19.146 19.000 -0.082 0.000 1.043 101 A HN 0.526 nan 8.150 nan 0.000 0.488 102 I N 3.252 123.750 120.570 -0.120 0.000 2.301 102 I HA 0.170 4.339 4.170 -0.002 0.000 0.292 102 I C 0.253 176.270 176.117 -0.166 0.000 1.046 102 I CA -0.189 60.985 61.300 -0.210 0.000 1.282 102 I CB 0.269 38.119 38.000 -0.250 0.000 1.409 102 I HN 0.267 nan 8.210 nan 0.000 0.484 103 V N 6.773 126.522 119.914 -0.275 0.000 2.811 103 V HA -0.016 4.103 4.120 -0.002 0.000 0.302 103 V C 1.579 177.589 176.094 -0.139 0.000 1.063 103 V CA -0.477 61.650 62.300 -0.287 0.000 1.088 103 V CB 0.892 32.355 31.823 -0.599 0.000 0.982 103 V HN 0.914 nan 8.190 nan 0.000 0.485 104 W N 2.143 123.466 121.300 0.038 0.000 2.341 104 W HA -0.220 4.439 4.660 -0.002 0.000 0.283 104 W C 1.334 177.941 176.519 0.146 0.000 1.215 104 W CA 1.234 58.669 57.345 0.150 0.000 1.211 104 W CB -0.773 28.864 29.460 0.295 0.000 1.131 104 W HN 0.692 nan 8.180 nan 0.000 0.552 105 Q N 1.381 120.747 119.800 -0.722 0.000 2.083 105 Q HA -0.097 4.242 4.340 -0.002 0.000 0.198 105 Q C 1.532 177.324 176.000 -0.347 0.000 0.969 105 Q CA 1.170 56.531 55.803 -0.735 0.000 0.838 105 Q CB -0.483 27.725 28.738 -0.883 0.000 0.900 105 Q HN 0.091 nan 8.270 nan 0.000 0.436 106 S N 0.534 116.059 115.700 -0.292 0.000 2.593 106 S HA -0.081 4.388 4.470 -0.002 0.000 0.300 106 S C 0.607 175.060 174.600 -0.244 0.000 1.267 106 S CA 0.143 58.198 58.200 -0.242 0.000 1.065 106 S CB 0.361 63.366 63.200 -0.326 0.000 0.807 106 S HN 0.233 nan 8.310 nan 0.000 0.499 107 R N 2.713 123.091 120.500 -0.203 0.000 2.468 107 R HA 0.056 4.395 4.340 -0.002 0.000 0.280 107 R C 1.921 178.064 176.300 -0.261 0.000 0.963 107 R CA 0.183 56.181 56.100 -0.171 0.000 1.083 107 R CB 0.043 30.302 30.300 -0.069 0.000 1.200 107 R HN 0.879 nan 8.270 nan 0.000 0.541 108 Q N 0.675 120.099 119.800 -0.627 0.000 2.368 108 Q HA -0.095 4.244 4.340 -0.002 0.000 0.210 108 Q C 1.064 176.613 176.000 -0.752 0.000 0.982 108 Q CA 1.818 56.901 55.803 -1.201 0.000 0.884 108 Q CB 0.039 27.249 28.738 -2.547 0.000 0.933 108 Q HN 0.126 nan 8.270 nan 0.000 0.460 109 S N -0.450 114.964 115.700 -0.477 0.000 2.593 109 S HA 0.132 4.601 4.470 -0.002 0.000 0.236 109 S C 1.524 176.112 174.600 -0.019 0.000 0.991 109 S CA 0.001 58.101 58.200 -0.167 0.000 0.963 109 S CB 0.569 63.685 63.200 -0.141 0.000 0.865 109 S HN 0.454 nan 8.310 nan 0.000 0.488 110 S N 2.596 118.279 115.700 -0.029 0.000 2.399 110 S HA 0.032 4.501 4.470 -0.002 0.000 0.231 110 S C -0.832 173.806 174.600 0.063 0.000 1.022 110 S CA 0.881 59.099 58.200 0.029 0.000 0.983 110 S CB -1.888 61.330 63.200 0.029 0.000 0.803 110 S HN 0.427 nan 8.310 nan 0.000 0.480 111 P HA -0.046 nan 4.420 nan 0.000 0.215 111 P C 1.508 178.857 177.300 0.081 0.000 1.157 111 P CA 1.095 64.247 63.100 0.086 0.000 0.874 111 P CB -0.173 31.594 31.700 0.112 0.000 0.790 112 I N -0.929 119.698 120.570 0.094 0.000 2.208 112 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 112 I C 2.261 178.427 176.117 0.082 0.000 1.097 112 I CA 1.652 63.003 61.300 0.085 0.000 1.363 112 I CB -0.824 37.236 38.000 0.100 0.000 1.051 112 I HN -0.060 nan 8.210 nan 0.000 0.413 113 A N 0.394 123.266 122.820 0.086 0.000 1.897 113 A HA -0.199 4.120 4.320 -0.002 0.000 0.215 113 A C 1.966 179.605 177.584 0.091 0.000 1.181 113 A CA 1.649 53.745 52.037 0.098 0.000 0.620 113 A CB -0.521 18.546 19.000 0.111 0.000 0.821 113 A HN 0.324 nan 8.150 nan 0.000 0.443 114 D N -0.774 119.674 120.400 0.079 0.000 2.182 114 D HA -0.179 4.460 4.640 -0.002 0.000 0.201 114 D C 2.025 178.358 176.300 0.055 0.000 0.986 114 D CA 1.762 55.802 54.000 0.067 0.000 0.847 114 D CB -0.163 40.672 40.800 0.057 0.000 0.942 114 D HN 0.558 nan 8.370 nan 0.000 0.467 115 Q N 0.545 120.380 119.800 0.058 0.000 2.083 115 Q HA -0.022 4.317 4.340 -0.002 0.000 0.198 115 Q C 2.264 178.299 176.000 0.058 0.000 0.969 115 Q CA 0.839 56.672 55.803 0.049 0.000 0.838 115 Q CB -0.404 28.365 28.738 0.052 0.000 0.900 115 Q HN 0.281 nan 8.270 nan 0.000 0.436 116 L N 0.123 121.402 121.223 0.092 0.000 2.079 116 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 116 L C 2.403 179.322 176.870 0.081 0.000 1.081 116 L CA 1.520 56.449 54.840 0.147 0.000 0.752 116 L CB -0.394 41.760 42.059 0.157 0.000 0.896 116 L HN 0.207 nan 8.230 nan 0.000 0.433 117 K N -0.518 119.918 120.400 0.060 0.000 2.057 117 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 117 K C 2.067 178.658 176.600 -0.016 0.000 1.050 117 K CA 1.095 57.401 56.287 0.032 0.000 0.935 117 K CB -0.165 32.366 32.500 0.050 0.000 0.715 117 K HN 0.102 nan 8.250 nan 0.000 0.439 118 V N 2.323 122.229 119.914 -0.014 0.000 2.287 118 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 118 V C 1.264 177.305 176.094 -0.089 0.000 1.053 118 V CA 1.857 64.137 62.300 -0.033 0.000 1.027 118 V CB -0.362 31.453 31.823 -0.013 0.000 0.646 118 V HN 0.313 nan 8.190 nan 0.000 0.447 119 D N 0.206 120.519 120.400 -0.145 0.000 2.390 119 D HA 0.061 4.700 4.640 -0.002 0.000 0.235 119 D C 1.685 177.692 176.300 -0.487 0.000 1.040 119 D CA 1.057 54.878 54.000 -0.298 0.000 0.923 119 D CB -0.250 40.353 40.800 -0.330 0.000 0.886 119 D HN 0.581 nan 8.370 nan 0.000 0.532 120 G N 1.483 110.110 108.800 -0.288 0.000 2.225 120 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.267 120 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.267 120 G C 0.676 175.476 174.900 -0.167 0.000 1.024 120 G CA 0.061 45.044 45.100 -0.194 0.000 0.784 120 G HN 0.445 nan 8.290 nan 0.000 0.507 121 H N -0.130 118.951 119.070 0.019 0.000 2.547 121 H HA 0.066 4.621 4.556 -0.002 0.000 0.266 121 H C 2.541 177.884 175.328 0.026 0.000 0.988 121 H CA 1.127 57.187 56.048 0.020 0.000 1.147 121 H CB -0.236 29.538 29.762 0.020 0.000 1.365 121 H HN 0.415 nan 8.280 nan 0.000 0.589 122 T N 1.175 115.790 114.554 0.101 0.000 2.624 122 T HA -0.259 4.090 4.350 -0.002 0.000 0.266 122 T C 2.024 176.773 174.700 0.081 0.000 1.050 122 T CA 2.188 64.333 62.100 0.076 0.000 1.163 122 T CB 0.003 68.891 68.868 0.033 0.000 0.861 122 T HN 0.331 nan 8.240 nan 0.000 0.443 123 E N 0.614 120.854 120.200 0.067 0.000 2.072 123 E HA -0.046 4.303 4.350 -0.002 0.000 0.191 123 E C 2.097 178.755 176.600 0.096 0.000 0.985 123 E CA 1.050 57.495 56.400 0.074 0.000 0.801 123 E CB -0.454 29.274 29.700 0.046 0.000 0.750 123 E HN 0.549 nan 8.360 nan 0.000 0.452 124 M N -0.157 119.497 119.600 0.089 0.000 2.065 124 M HA -0.183 4.296 4.480 -0.002 0.000 0.259 124 M C 1.564 177.897 176.300 0.054 0.000 1.069 124 M CA 1.612 56.952 55.300 0.067 0.000 1.110 124 M CB -0.171 32.468 32.600 0.064 0.000 1.328 124 M HN 0.134 nan 8.290 nan 0.000 0.405 125 I N 0.082 120.691 120.570 0.064 0.000 2.194 125 I HA -0.318 3.851 4.170 -0.002 0.000 0.246 125 I C 2.459 178.590 176.117 0.023 0.000 1.093 125 I CA 1.936 63.258 61.300 0.036 0.000 1.355 125 I CB -2.161 35.870 38.000 0.053 0.000 1.046 125 I HN 0.523 nan 8.210 nan 0.000 0.413 126 H N 1.104 120.161 119.070 -0.021 0.000 2.357 126 H HA -0.096 4.459 4.556 -0.002 0.000 0.301 126 H C 2.134 177.461 175.328 -0.003 0.000 1.082 126 H CA 1.781 57.808 56.048 -0.034 0.000 1.342 126 H CB 0.122 29.866 29.762 -0.030 0.000 1.389 126 H HN 0.364 nan 8.280 nan 0.000 0.511 127 E N 0.071 120.288 120.200 0.027 0.000 2.110 127 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 127 E C 1.931 178.556 176.600 0.042 0.000 0.988 127 E CA 1.195 57.605 56.400 0.017 0.000 0.804 127 E CB 0.126 29.851 29.700 0.042 0.000 0.745 127 E HN 0.517 nan 8.360 nan 0.000 0.458 128 K N -0.320 120.073 120.400 -0.013 0.000 2.166 128 K HA -0.007 4.312 4.320 -0.002 0.000 0.201 128 K C 2.200 178.708 176.600 -0.153 0.000 1.052 128 K CA 1.514 57.779 56.287 -0.035 0.000 0.969 128 K CB 0.257 32.731 32.500 -0.043 0.000 0.761 128 K HN 0.139 nan 8.250 nan 0.000 0.459 129 T N -3.442 111.011 114.554 -0.169 0.000 3.014 129 T HA 0.195 4.544 4.350 -0.002 0.000 0.250 129 T C 1.451 175.988 174.700 -0.272 0.000 1.060 129 T CA 0.436 62.419 62.100 -0.195 0.000 1.040 129 T CB 0.670 69.444 68.868 -0.157 0.000 0.971 129 T HN 0.287 nan 8.240 nan 0.000 0.497 130 G N 1.403 109.981 108.800 -0.369 0.000 2.155 130 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.257 130 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.257 130 G C -0.054 174.661 174.900 -0.309 0.000 0.983 130 G CA 0.608 45.428 45.100 -0.466 0.000 0.676 130 G HN 0.635 nan 8.290 nan 0.000 0.528 131 L N -1.265 119.797 121.223 -0.269 0.000 2.421 131 L HA 0.888 5.227 4.340 -0.002 0.000 0.267 131 L C 0.437 177.267 176.870 -0.067 0.000 1.036 131 L CA -1.339 53.332 54.840 -0.281 0.000 0.829 131 L CB 1.689 43.294 42.059 -0.758 0.000 1.437 131 L HN 0.033 nan 8.230 nan 0.000 0.488 132 V N 1.409 121.270 119.914 -0.088 0.000 2.555 132 V HA 0.423 4.542 4.120 -0.002 0.000 0.302 132 V C -0.009 176.193 176.094 0.180 0.000 1.038 132 V CA -0.617 61.666 62.300 -0.029 0.000 0.887 132 V CB 1.772 33.387 31.823 -0.346 0.000 0.991 132 V HN 0.457 nan 8.190 nan 0.000 0.434 133 I N 5.986 126.646 120.570 0.150 0.000 2.671 133 I HA 0.222 4.391 4.170 -0.002 0.000 0.285 133 I C -0.097 176.183 176.117 0.270 0.000 1.148 133 I CA 0.868 62.296 61.300 0.213 0.000 1.386 133 I CB -0.157 37.931 38.000 0.147 0.000 1.406 133 I HN 0.721 nan 8.210 nan 0.000 0.540 134 D N 3.895 124.513 120.400 0.363 0.000 2.706 134 D HA 0.418 5.057 4.640 -0.002 0.000 0.225 134 D C 0.432 176.854 176.300 0.203 0.000 1.241 134 D CA -0.396 53.774 54.000 0.283 0.000 0.784 134 D CB 1.576 42.596 40.800 0.366 0.000 1.521 134 D HN 0.403 nan 8.370 nan 0.000 0.461 135 A N 2.017 124.905 122.820 0.113 0.000 2.139 135 A HA -0.195 4.124 4.320 -0.002 0.000 0.221 135 A C 1.748 179.353 177.584 0.035 0.000 1.159 135 A CA 1.350 53.415 52.037 0.046 0.000 0.662 135 A CB -0.823 18.162 19.000 -0.025 0.000 0.796 135 A HN 0.675 nan 8.150 nan 0.000 0.463 136 Y N 0.158 120.343 120.300 -0.191 0.000 2.151 136 Y HA -0.145 4.404 4.550 -0.002 0.000 0.284 136 Y C 0.364 176.093 175.900 -0.284 0.000 1.166 136 Y CA 0.293 58.199 58.100 -0.323 0.000 1.163 136 Y CB -0.702 37.452 38.460 -0.512 0.000 0.974 136 Y HN 0.240 nan 8.280 nan 0.000 0.511 137 F N -0.596 119.405 119.950 0.085 0.000 2.370 137 F HA 0.251 4.777 4.527 -0.002 0.000 0.319 137 F C 1.957 177.775 175.800 0.030 0.000 1.129 137 F CA 0.091 58.066 58.000 -0.042 0.000 1.109 137 F CB 0.180 39.166 39.000 -0.023 0.000 1.262 137 F HN -0.330 nan 8.300 nan 0.000 0.534 138 S N 0.721 116.573 115.700 0.253 0.000 2.359 138 S HA -0.238 4.231 4.470 -0.002 0.000 0.224 138 S C 2.280 176.904 174.600 0.041 0.000 1.035 138 S CA 1.308 59.614 58.200 0.177 0.000 1.018 138 S CB -0.661 62.715 63.200 0.294 0.000 0.876 138 S HN 0.723 nan 8.310 nan 0.000 0.448 139 A N 1.844 124.680 122.820 0.025 0.000 1.882 139 A HA -0.284 4.035 4.320 -0.002 0.000 0.220 139 A C 2.454 180.023 177.584 -0.025 0.000 1.253 139 A CA 2.923 54.931 52.037 -0.048 0.000 0.664 139 A CB -1.868 17.137 19.000 0.009 0.000 0.838 139 A HN 0.686 nan 8.150 nan 0.000 0.460 140 T N -2.657 111.923 114.554 0.043 0.000 3.007 140 T HA -0.028 4.321 4.350 -0.002 0.000 0.270 140 T C 1.570 176.303 174.700 0.055 0.000 1.107 140 T CA 1.535 63.667 62.100 0.053 0.000 1.118 140 T CB -0.225 68.688 68.868 0.074 0.000 0.889 140 T HN 0.609 nan 8.240 nan 0.000 0.506 141 K N 0.581 120.998 120.400 0.028 0.000 2.137 141 K HA 0.130 4.449 4.320 -0.002 0.000 0.202 141 K C 2.308 178.949 176.600 0.068 0.000 1.052 141 K CA 0.745 57.044 56.287 0.021 0.000 0.961 141 K CB -0.185 32.318 32.500 0.005 0.000 0.741 141 K HN 0.209 nan 8.250 nan 0.000 0.452 142 V N 1.630 121.536 119.914 -0.014 0.000 2.270 142 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 142 V C 2.372 178.458 176.094 -0.014 0.000 1.043 142 V CA 1.805 64.066 62.300 -0.064 0.000 1.014 142 V CB -0.497 31.153 31.823 -0.289 0.000 0.645 142 V HN 0.228 nan 8.190 nan 0.000 0.447 143 R N -0.315 120.172 120.500 -0.021 0.000 2.112 143 R HA -0.272 4.067 4.340 -0.002 0.000 0.242 143 R C 1.975 178.299 176.300 0.039 0.000 1.137 143 R CA 2.551 58.646 56.100 -0.007 0.000 0.944 143 R CB -1.180 29.123 30.300 0.004 0.000 0.857 143 R HN 0.592 nan 8.270 nan 0.000 0.435 144 W N 0.581 121.828 121.300 -0.088 0.000 2.317 144 W HA -0.227 4.431 4.660 -0.002 0.000 0.318 144 W C 1.814 178.283 176.519 -0.084 0.000 1.227 144 W CA 2.287 59.575 57.345 -0.095 0.000 1.269 144 W CB -0.434 28.941 29.460 -0.141 0.000 1.155 144 W HN 0.173 nan 8.180 nan 0.000 0.484 145 L N 0.102 121.510 121.223 0.308 0.000 2.127 145 L HA -0.238 4.101 4.340 -0.002 0.000 0.211 145 L C 2.201 179.044 176.870 -0.044 0.000 1.089 145 L CA 1.089 56.031 54.840 0.171 0.000 0.757 145 L CB -0.857 41.310 42.059 0.179 0.000 0.899 145 L HN 0.082 nan 8.230 nan 0.000 0.434 146 L N -0.890 120.296 121.223 -0.062 0.000 2.599 146 L HA -0.035 4.304 4.340 -0.002 0.000 0.230 146 L C 1.175 177.963 176.870 -0.136 0.000 1.141 146 L CA 0.158 54.942 54.840 -0.093 0.000 0.877 146 L CB -0.254 41.755 42.059 -0.083 0.000 1.009 146 L HN 0.202 nan 8.230 nan 0.000 0.447 147 D N -0.957 119.317 120.400 -0.211 0.000 2.422 147 D HA 0.016 4.655 4.640 -0.002 0.000 0.218 147 D C 1.479 177.579 176.300 -0.334 0.000 1.047 147 D CA 0.529 54.379 54.000 -0.249 0.000 0.885 147 D CB 0.273 40.912 40.800 -0.267 0.000 1.035 147 D HN 0.173 nan 8.370 nan 0.000 0.502 148 N N 0.022 118.418 118.700 -0.506 0.000 2.197 148 N HA 0.156 4.895 4.740 -0.002 0.000 0.201 148 N C 0.026 175.345 175.510 -0.318 0.000 1.148 148 N CA 0.050 52.778 53.050 -0.537 0.000 0.883 148 N CB 1.879 39.698 38.487 -1.113 0.000 1.012 148 N HN 0.167 nan 8.380 nan 0.000 0.507 149 I N 1.842 122.278 120.570 -0.223 0.000 2.321 149 I HA 0.059 4.228 4.170 -0.002 0.000 0.291 149 I C 0.383 176.452 176.117 -0.080 0.000 0.998 149 I CA -0.807 60.429 61.300 -0.106 0.000 1.227 149 I CB 1.443 39.413 38.000 -0.050 0.000 1.368 149 I HN -0.146 nan 8.210 nan 0.000 0.466 150 E N 5.960 126.126 120.200 -0.057 0.000 3.288 150 E HA -0.110 4.239 4.350 -0.002 0.000 0.237 150 E C 1.159 177.735 176.600 -0.040 0.000 0.958 150 E CA 1.122 57.496 56.400 -0.043 0.000 0.947 150 E CB -0.332 29.353 29.700 -0.025 0.000 0.896 150 E HN 0.813 nan 8.360 nan 0.000 0.566 151 G N 3.227 111.999 108.800 -0.046 0.000 2.321 151 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.287 151 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.287 151 G C 0.912 175.785 174.900 -0.044 0.000 1.018 151 G CA 0.738 45.813 45.100 -0.042 0.000 0.855 151 G HN 0.873 nan 8.290 nan 0.000 0.507 152 A N -0.943 121.845 122.820 -0.054 0.000 1.898 152 A HA 0.103 4.422 4.320 -0.002 0.000 0.214 152 A C 2.190 179.737 177.584 -0.063 0.000 1.183 152 A CA 2.122 54.127 52.037 -0.055 0.000 0.622 152 A CB -0.288 18.679 19.000 -0.056 0.000 0.824 152 A HN 0.745 nan 8.150 nan 0.000 0.444 153 Q N 0.209 119.969 119.800 -0.068 0.000 2.135 153 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 153 Q C 1.872 177.836 176.000 -0.060 0.000 0.981 153 Q CA 2.330 58.092 55.803 -0.069 0.000 0.856 153 Q CB -0.296 28.401 28.738 -0.069 0.000 0.902 153 Q HN 0.776 nan 8.270 nan 0.000 0.425 154 E N -0.459 119.710 120.200 -0.052 0.000 2.107 154 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 154 E C 1.510 178.084 176.600 -0.043 0.000 0.982 154 E CA 0.904 57.278 56.400 -0.044 0.000 0.809 154 E CB 0.070 29.748 29.700 -0.036 0.000 0.756 154 E HN 0.298 nan 8.360 nan 0.000 0.459 155 K N -0.146 120.227 120.400 -0.045 0.000 2.288 155 K HA -0.032 4.287 4.320 -0.002 0.000 0.201 155 K C 1.897 178.460 176.600 -0.061 0.000 1.048 155 K CA 0.751 57.011 56.287 -0.045 0.000 0.956 155 K CB 0.125 32.600 32.500 -0.042 0.000 0.746 155 K HN 0.107 nan 8.250 nan 0.000 0.461 156 A N 1.610 124.387 122.820 -0.071 0.000 1.878 156 A HA -0.107 4.212 4.320 -0.002 0.000 0.213 156 A C 1.540 179.077 177.584 -0.077 0.000 1.192 156 A CA 1.153 53.137 52.037 -0.088 0.000 0.619 156 A CB -0.167 18.774 19.000 -0.098 0.000 0.837 156 A HN 0.113 nan 8.150 nan 0.000 0.446 157 D N -0.199 120.162 120.400 -0.066 0.000 2.309 157 D HA -0.125 4.514 4.640 -0.002 0.000 0.212 157 D C 1.149 177.421 176.300 -0.047 0.000 0.968 157 D CA 0.822 54.788 54.000 -0.057 0.000 0.882 157 D CB -0.322 40.448 40.800 -0.050 0.000 0.918 157 D HN 0.633 nan 8.370 nan 0.000 0.503 158 N N -0.139 118.534 118.700 -0.045 0.000 2.270 158 N HA 0.052 4.791 4.740 -0.002 0.000 0.198 158 N C 0.620 176.108 175.510 -0.038 0.000 1.117 158 N CA 0.129 53.157 53.050 -0.035 0.000 0.845 158 N CB 0.420 38.889 38.487 -0.030 0.000 0.980 158 N HN -0.006 nan 8.380 nan 0.000 0.486 159 G N 2.201 110.970 108.800 -0.052 0.000 2.323 159 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.292 159 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.292 159 G C 0.419 175.283 174.900 -0.061 0.000 1.040 159 G CA 0.844 45.909 45.100 -0.058 0.000 0.942 159 G HN 0.540 nan 8.290 nan 0.000 0.506 160 E N -1.009 119.148 120.200 -0.072 0.000 2.489 160 E HA 0.347 4.696 4.350 -0.002 0.000 0.204 160 E C 1.016 177.544 176.600 -0.120 0.000 1.006 160 E CA 0.043 56.403 56.400 -0.067 0.000 0.936 160 E CB 0.132 29.808 29.700 -0.040 0.000 1.002 160 E HN 0.582 nan 8.360 nan 0.000 0.488 161 L N 1.174 122.295 121.223 -0.170 0.000 2.334 161 L HA 0.521 4.860 4.340 -0.002 0.000 0.273 161 L C -0.530 176.087 176.870 -0.422 0.000 1.013 161 L CA -1.022 53.655 54.840 -0.271 0.000 0.816 161 L CB 1.789 43.730 42.059 -0.198 0.000 1.278 161 L HN -0.029 nan 8.230 nan 0.000 0.431 162 L N 1.988 122.741 121.223 -0.783 0.000 2.346 162 L HA 0.512 4.851 4.340 -0.002 0.000 0.274 162 L C -0.787 175.487 176.870 -0.994 0.000 1.007 162 L CA -0.530 53.675 54.840 -1.059 0.000 0.818 162 L CB 2.205 43.100 42.059 -1.939 0.000 1.284 162 L HN 0.378 nan 8.230 nan 0.000 0.424 163 F N 1.355 120.927 119.950 -0.629 0.000 2.432 163 F HA 0.876 5.402 4.527 -0.001 0.000 0.329 163 F C 0.079 175.796 175.800 -0.139 0.000 1.076 163 F CA -0.645 57.144 58.000 -0.351 0.000 1.018 163 F CB 1.965 40.836 39.000 -0.215 0.000 1.201 163 F HN 0.364 nan 8.300 nan 0.000 0.489 164 G N 1.852 110.011 108.800 -1.068 0.000 2.691 164 G HA2 0.457 4.416 3.960 -0.002 0.000 0.298 164 G HA3 0.457 4.416 3.960 -0.002 0.000 0.298 164 G C -1.364 173.234 174.900 -0.502 0.000 1.471 164 G CA -0.431 44.301 45.100 -0.614 0.000 0.912 164 G HN 0.883 nan 8.290 nan 0.000 0.553 165 T N 0.328 114.668 114.554 -0.357 0.000 2.874 165 T HA 0.403 4.752 4.350 -0.002 0.000 0.281 165 T C 1.768 176.500 174.700 0.053 0.000 0.994 165 T CA -0.796 61.258 62.100 -0.077 0.000 1.015 165 T CB 1.091 69.963 68.868 0.006 0.000 1.028 165 T HN 0.248 nan 8.240 nan 0.000 0.523 166 I N 2.083 122.719 120.570 0.110 0.000 2.229 166 I HA -0.243 3.926 4.170 -0.002 0.000 0.250 166 I C 2.437 178.654 176.117 0.167 0.000 1.096 166 I CA 1.802 63.211 61.300 0.182 0.000 1.358 166 I CB -1.452 36.659 38.000 0.185 0.000 1.047 166 I HN 0.861 nan 8.210 nan 0.000 0.422 167 D N -0.140 120.310 120.400 0.084 0.000 2.092 167 D HA -0.206 4.433 4.640 -0.002 0.000 0.193 167 D C 2.122 178.434 176.300 0.020 0.000 0.994 167 D CA 1.768 55.783 54.000 0.024 0.000 0.828 167 D CB -0.699 40.078 40.800 -0.039 0.000 0.963 167 D HN 0.265 nan 8.370 nan 0.000 0.450 168 S N -0.606 115.126 115.700 0.053 0.000 2.382 168 S HA -0.148 4.321 4.470 -0.002 0.000 0.228 168 S C 1.562 176.305 174.600 0.237 0.000 1.027 168 S CA 1.202 59.481 58.200 0.131 0.000 0.991 168 S CB -0.801 62.485 63.200 0.143 0.000 0.823 168 S HN 0.577 nan 8.310 nan 0.000 0.469 169 W N 1.460 122.733 121.300 -0.046 0.000 2.381 169 W HA -0.084 4.575 4.660 -0.002 0.000 0.301 169 W C 1.401 177.782 176.519 -0.230 0.000 1.205 169 W CA 0.792 57.959 57.345 -0.298 0.000 1.285 169 W CB -0.267 29.012 29.460 -0.302 0.000 1.133 169 W HN 0.320 nan 8.180 nan 0.000 0.521 170 L N 0.353 121.457 121.223 -0.198 0.000 2.072 170 L HA -0.204 4.135 4.340 -0.002 0.000 0.205 170 L C 2.404 179.112 176.870 -0.270 0.000 1.079 170 L CA 0.812 55.475 54.840 -0.294 0.000 0.752 170 L CB -1.305 40.748 42.059 -0.010 0.000 0.906 170 L HN -0.234 nan 8.230 nan 0.000 0.436 171 V N -1.179 118.659 119.914 -0.126 0.000 2.490 171 V HA -0.276 3.843 4.120 -0.002 0.000 0.250 171 V C 2.112 178.149 176.094 -0.096 0.000 1.061 171 V CA 1.724 63.970 62.300 -0.090 0.000 1.064 171 V CB -0.585 31.199 31.823 -0.064 0.000 0.670 171 V HN 0.562 nan 8.190 nan 0.000 0.461 172 W N 1.167 122.292 121.300 -0.293 0.000 2.355 172 W HA -0.128 4.531 4.660 -0.002 0.000 0.309 172 W C 2.503 178.701 176.519 -0.534 0.000 1.206 172 W CA 1.562 58.723 57.345 -0.306 0.000 1.284 172 W CB -0.050 29.244 29.460 -0.277 0.000 1.145 172 W HN 0.004 nan 8.180 nan 0.000 0.502 173 K N 0.150 120.114 120.400 -0.727 0.000 2.057 173 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 173 K C 2.041 178.160 176.600 -0.801 0.000 1.049 173 K CA 1.452 57.052 56.287 -1.145 0.000 0.931 173 K CB -1.226 29.966 32.500 -2.180 0.000 0.714 173 K HN 0.325 nan 8.250 nan 0.000 0.440 174 L N 1.156 122.068 121.223 -0.518 0.000 2.131 174 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 174 L C 2.027 178.814 176.870 -0.139 0.000 1.092 174 L CA 1.631 56.382 54.840 -0.147 0.000 0.759 174 L CB -0.597 41.451 42.059 -0.019 0.000 0.903 174 L HN 0.286 nan 8.230 nan 0.000 0.435 175 T N -5.447 108.965 114.554 -0.236 0.000 3.134 175 T HA 0.081 4.430 4.350 -0.002 0.000 0.260 175 T C 0.452 174.961 174.700 -0.319 0.000 1.027 175 T CA -0.143 61.836 62.100 -0.203 0.000 0.913 175 T CB 0.000 68.776 68.868 -0.153 0.000 1.046 175 T HN 0.207 nan 8.240 nan 0.000 0.553 176 D N 1.461 121.592 120.400 -0.449 0.000 2.812 176 D HA -0.132 4.507 4.640 -0.002 0.000 0.237 176 D C 1.290 177.125 176.300 -0.775 0.000 1.162 176 D CA 1.368 55.038 54.000 -0.550 0.000 0.740 176 D CB -1.634 38.977 40.800 -0.315 0.000 1.000 176 D HN 0.898 nan 8.370 nan 0.000 0.416 177 G N 0.836 108.778 108.800 -1.430 0.000 2.196 177 G HA2 -0.469 3.490 3.960 -0.002 0.000 0.268 177 G HA3 -0.469 3.490 3.960 -0.002 0.000 0.268 177 G C 0.860 175.353 174.900 -0.678 0.000 0.975 177 G CA 1.242 45.233 45.100 -1.848 0.000 0.648 177 G HN 0.644 nan 8.290 nan 0.000 0.538 178 Q N -0.623 118.922 119.800 -0.425 0.000 2.123 178 Q HA 0.215 4.554 4.340 -0.002 0.000 0.199 178 Q C 0.817 176.815 176.000 -0.004 0.000 0.966 178 Q CA 1.506 57.221 55.803 -0.146 0.000 0.845 178 Q CB 0.091 28.764 28.738 -0.109 0.000 0.907 178 Q HN 0.491 nan 8.270 nan 0.000 0.439 179 V N 0.931 120.854 119.914 0.016 0.000 2.495 179 V HA 0.227 4.346 4.120 -0.002 0.000 0.298 179 V C -0.839 175.515 176.094 0.432 0.000 1.031 179 V CA -0.667 61.739 62.300 0.177 0.000 0.871 179 V CB 1.480 33.370 31.823 0.112 0.000 0.988 179 V HN 0.270 nan 8.190 nan 0.000 0.432 180 H N 3.968 123.225 119.070 0.313 0.000 2.541 180 H HA 0.678 5.233 4.556 -0.002 0.000 0.246 180 H C -1.419 174.022 175.328 0.189 0.000 1.341 180 H CA -0.191 56.061 56.048 0.341 0.000 1.469 180 H CB 1.650 31.588 29.762 0.292 0.000 1.472 180 H HN 0.512 nan 8.280 nan 0.000 0.503 181 V N 3.313 123.272 119.914 0.076 0.000 3.155 181 V HA 0.668 4.787 4.120 -0.002 0.000 0.313 181 V C -0.882 175.138 176.094 -0.124 0.000 1.162 181 V CA -0.285 61.984 62.300 -0.051 0.000 1.048 181 V CB 2.532 34.354 31.823 -0.002 0.000 1.092 181 V HN 0.697 nan 8.190 nan 0.000 0.447 182 T N 1.478 115.935 114.554 -0.160 0.000 2.886 182 T HA 0.364 4.713 4.350 -0.002 0.000 0.330 182 T C -1.861 172.691 174.700 -0.248 0.000 1.488 182 T CA -0.409 61.578 62.100 -0.188 0.000 1.054 182 T CB 1.445 70.260 68.868 -0.089 0.000 1.348 182 T HN 1.050 nan 8.240 nan 0.000 0.489 183 D N 2.388 122.635 120.400 -0.255 0.000 2.340 183 D HA 0.192 4.832 4.640 -0.002 0.000 0.251 183 D C 0.788 176.942 176.300 -0.244 0.000 1.080 183 D CA -0.477 53.371 54.000 -0.254 0.000 0.971 183 D CB 0.765 41.474 40.800 -0.152 0.000 1.137 183 D HN 0.479 nan 8.370 nan 0.000 0.475 184 Y N 0.772 120.951 120.300 -0.202 0.000 2.069 184 Y HA -0.316 4.233 4.550 -0.002 0.000 0.278 184 Y C 3.022 178.758 175.900 -0.273 0.000 1.175 184 Y CA 2.039 59.961 58.100 -0.297 0.000 1.134 184 Y CB -1.165 37.179 38.460 -0.193 0.000 0.965 184 Y HN 0.572 nan 8.280 nan 0.000 0.498 185 S N -0.189 115.527 115.700 0.025 0.000 2.359 185 S HA -0.212 4.257 4.470 -0.002 0.000 0.224 185 S C 1.894 176.468 174.600 -0.044 0.000 1.035 185 S CA 1.487 59.684 58.200 -0.006 0.000 1.018 185 S CB -0.675 62.549 63.200 0.041 0.000 0.876 185 S HN 0.479 nan 8.310 nan 0.000 0.448 186 N N 2.224 120.888 118.700 -0.059 0.000 2.188 186 N HA 0.075 4.814 4.740 -0.002 0.000 0.184 186 N C 2.031 177.516 175.510 -0.041 0.000 1.018 186 N CA 1.298 54.326 53.050 -0.038 0.000 0.858 186 N CB -0.674 37.791 38.487 -0.036 0.000 0.989 186 N HN 0.620 nan 8.380 nan 0.000 0.426 187 A N 1.062 123.779 122.820 -0.172 0.000 1.933 187 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 187 A C 2.326 179.769 177.584 -0.236 0.000 1.175 187 A CA 1.979 53.835 52.037 -0.302 0.000 0.628 187 A CB -0.733 17.721 19.000 -0.911 0.000 0.814 187 A HN 0.454 nan 8.150 nan 0.000 0.444 188 S N -0.952 114.609 115.700 -0.232 0.000 2.507 188 S HA -0.060 4.409 4.470 -0.002 0.000 0.235 188 S C 1.615 176.202 174.600 -0.021 0.000 0.988 188 S CA 0.772 58.943 58.200 -0.048 0.000 0.944 188 S CB -0.256 62.919 63.200 -0.041 0.000 0.762 188 S HN 0.493 nan 8.310 nan 0.000 0.526 189 R N 1.246 121.751 120.500 0.008 0.000 2.317 189 R HA 0.127 4.466 4.340 -0.002 0.000 0.208 189 R C 1.967 178.344 176.300 0.128 0.000 0.914 189 R CA 1.088 57.215 56.100 0.046 0.000 1.060 189 R CB -0.612 29.734 30.300 0.077 0.000 1.015 189 R HN 0.801 nan 8.270 nan 0.000 0.498 190 T N -2.706 111.949 114.554 0.169 0.000 3.014 190 T HA 0.026 4.375 4.350 -0.002 0.000 0.263 190 T C 1.383 176.170 174.700 0.145 0.000 1.078 190 T CA 0.536 62.782 62.100 0.244 0.000 1.135 190 T CB 0.104 69.213 68.868 0.403 0.000 0.895 190 T HN 0.220 nan 8.240 nan 0.000 0.480 191 M N -0.579 119.054 119.600 0.055 0.000 2.976 191 M HA -0.148 4.331 4.480 -0.002 0.000 0.209 191 M C -0.318 176.016 176.300 0.057 0.000 0.579 191 M CA 0.538 55.824 55.300 -0.022 0.000 0.783 191 M CB -1.496 31.092 32.600 -0.021 0.000 2.807 191 M HN 0.388 nan 8.290 nan 0.000 0.362 192 L N -0.562 120.762 121.223 0.169 0.000 2.966 192 L HA 0.296 4.635 4.340 -0.002 0.000 0.262 192 L C -0.098 177.032 176.870 0.433 0.000 1.165 192 L CA -0.190 54.775 54.840 0.208 0.000 0.978 192 L CB 0.681 42.815 42.059 0.125 0.000 1.337 192 L HN 0.380 nan 8.230 nan 0.000 0.563 193 Y N 1.132 121.554 120.300 0.203 0.000 2.341 193 Y HA 0.366 4.915 4.550 -0.002 0.000 0.338 193 Y C 0.049 175.925 175.900 -0.041 0.000 0.965 193 Y CA -1.094 57.059 58.100 0.088 0.000 1.108 193 Y CB 1.103 39.506 38.460 -0.095 0.000 1.180 193 Y HN -0.080 nan 8.280 nan 0.000 0.458 194 N N 6.919 125.319 118.700 -0.500 0.000 2.405 194 N HA 0.033 4.772 4.740 -0.002 0.000 0.260 194 N C 0.935 176.124 175.510 -0.535 0.000 1.152 194 N CA 0.132 52.946 53.050 -0.394 0.000 0.948 194 N CB 0.555 38.869 38.487 -0.289 0.000 1.111 194 N HN 0.946 nan 8.380 nan 0.000 0.485 195 I N 1.297 121.670 120.570 -0.329 0.000 3.291 195 I HA -0.017 4.152 4.170 -0.002 0.000 0.279 195 I C 0.709 176.685 176.117 -0.235 0.000 1.294 195 I CA 0.503 61.682 61.300 -0.201 0.000 1.428 195 I CB -0.140 37.782 38.000 -0.130 0.000 1.070 195 I HN 0.385 nan 8.210 nan 0.000 0.478 196 H N 1.752 120.767 119.070 -0.091 0.000 2.418 196 H HA 0.213 4.768 4.556 -0.002 0.000 0.300 196 H C 1.496 176.764 175.328 -0.100 0.000 1.041 196 H CA 0.656 56.647 56.048 -0.096 0.000 1.364 196 H CB 0.060 29.741 29.762 -0.134 0.000 1.439 196 H HN 0.278 nan 8.280 nan 0.000 0.540 197 K N 0.903 121.282 120.400 -0.035 0.000 2.418 197 K HA 0.024 4.343 4.320 -0.002 0.000 0.195 197 K C 0.183 176.702 176.600 -0.135 0.000 1.035 197 K CA -0.188 56.052 56.287 -0.079 0.000 1.003 197 K CB 0.149 32.591 32.500 -0.097 0.000 0.793 197 K HN 0.038 nan 8.250 nan 0.000 0.494 198 L N 1.601 122.692 121.223 -0.220 0.000 3.632 198 L HA -0.263 4.076 4.340 -0.002 0.000 0.510 198 L C -0.241 176.463 176.870 -0.275 0.000 1.299 198 L CA 1.299 56.018 54.840 -0.200 0.000 0.829 198 L CB -1.785 40.239 42.059 -0.058 0.000 1.559 198 L HN 0.511 nan 8.230 nan 0.000 0.857 199 E N -2.029 117.717 120.200 -0.757 0.000 2.409 199 E HA 0.354 4.703 4.350 -0.002 0.000 0.280 199 E C -0.982 175.260 176.600 -0.596 0.000 1.079 199 E CA -1.188 54.917 56.400 -0.493 0.000 0.840 199 E CB 0.499 30.095 29.700 -0.172 0.000 1.309 199 E HN 0.112 nan 8.360 nan 0.000 0.447 200 W N 1.620 122.868 121.300 -0.087 0.000 2.381 200 W HA 0.162 4.821 4.660 -0.002 0.000 0.321 200 W C 0.188 176.653 176.519 -0.090 0.000 1.407 200 W CA 0.099 57.441 57.345 -0.005 0.000 1.274 200 W CB 0.520 30.027 29.460 0.079 0.000 1.310 200 W HN 0.529 nan 8.180 nan 0.000 0.551 201 D N 2.692 123.185 120.400 0.154 0.000 2.336 201 D HA -0.041 4.598 4.640 -0.002 0.000 0.249 201 D C 1.224 177.553 176.300 0.050 0.000 1.213 201 D CA 0.043 54.068 54.000 0.043 0.000 0.870 201 D CB 1.140 41.935 40.800 -0.008 0.000 1.076 201 D HN 0.351 nan 8.370 nan 0.000 0.483 202 Q N 3.027 122.845 119.800 0.030 0.000 2.096 202 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 202 Q C 1.278 177.264 176.000 -0.023 0.000 0.982 202 Q CA 1.766 57.572 55.803 0.005 0.000 0.850 202 Q CB 0.091 28.830 28.738 0.003 0.000 0.901 202 Q HN 0.684 nan 8.270 nan 0.000 0.422 203 E N -0.285 119.898 120.200 -0.029 0.000 2.049 203 E HA -0.219 4.130 4.350 -0.002 0.000 0.198 203 E C 2.018 178.573 176.600 -0.074 0.000 1.007 203 E CA 1.594 57.963 56.400 -0.052 0.000 0.809 203 E CB -0.302 29.367 29.700 -0.052 0.000 0.749 203 E HN 0.463 nan 8.360 nan 0.000 0.450 204 I N 1.011 121.544 120.570 -0.061 0.000 2.286 204 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 204 I C 2.409 178.482 176.117 -0.074 0.000 1.115 204 I CA 0.852 62.109 61.300 -0.072 0.000 1.392 204 I CB -0.255 37.723 38.000 -0.036 0.000 1.065 204 I HN 0.129 nan 8.210 nan 0.000 0.418 205 L N 0.340 121.525 121.223 -0.063 0.000 2.012 205 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 205 L C 2.258 179.077 176.870 -0.086 0.000 1.073 205 L CA 1.433 56.220 54.840 -0.087 0.000 0.748 205 L CB -0.720 41.287 42.059 -0.086 0.000 0.891 205 L HN 0.306 nan 8.230 nan 0.000 0.431 206 D N -0.056 120.301 120.400 -0.073 0.000 2.097 206 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 206 D C 2.185 178.440 176.300 -0.075 0.000 0.984 206 D CA 0.974 54.934 54.000 -0.067 0.000 0.826 206 D CB -0.183 40.583 40.800 -0.057 0.000 0.973 206 D HN 0.119 nan 8.370 nan 0.000 0.460 207 L N 0.350 121.515 121.223 -0.096 0.000 2.129 207 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 207 L C 1.851 178.673 176.870 -0.080 0.000 1.087 207 L CA 1.402 56.170 54.840 -0.118 0.000 0.757 207 L CB -0.166 41.772 42.059 -0.203 0.000 0.896 207 L HN 0.033 nan 8.230 nan 0.000 0.434 208 L N -1.276 119.902 121.223 -0.077 0.000 2.910 208 L HA 0.225 4.564 4.340 -0.002 0.000 0.252 208 L C 0.495 177.322 176.870 -0.072 0.000 1.195 208 L CA -0.314 54.488 54.840 -0.064 0.000 1.003 208 L CB -0.326 41.693 42.059 -0.067 0.000 1.328 208 L HN 0.248 nan 8.230 nan 0.000 0.540 209 N N 2.151 120.809 118.700 -0.071 0.000 2.686 209 N HA -0.234 4.505 4.740 -0.002 0.000 0.261 209 N C -0.752 174.703 175.510 -0.092 0.000 1.001 209 N CA 0.587 53.594 53.050 -0.072 0.000 0.764 209 N CB -0.907 37.544 38.487 -0.061 0.000 0.898 209 N HN 0.429 nan 8.380 nan 0.000 0.544 210 I N 1.446 121.949 120.570 -0.111 0.000 2.437 210 I HA 0.300 4.469 4.170 -0.002 0.000 0.279 210 I C -1.950 174.078 176.117 -0.148 0.000 1.028 210 I CA -1.884 59.328 61.300 -0.147 0.000 1.142 210 I CB 1.652 39.536 38.000 -0.194 0.000 1.266 210 I HN 0.060 nan 8.210 nan 0.000 0.461 211 P HA 0.009 nan 4.420 nan 0.000 0.267 211 P C 0.856 178.064 177.300 -0.152 0.000 1.209 211 P CA 0.000 63.029 63.100 -0.120 0.000 0.763 211 P CB 1.174 32.814 31.700 -0.100 0.000 0.816 212 S N 1.965 117.580 115.700 -0.143 0.000 2.493 212 S HA -0.154 4.315 4.470 -0.002 0.000 0.243 212 S C 1.682 176.191 174.600 -0.153 0.000 0.991 212 S CA 1.242 59.334 58.200 -0.181 0.000 0.957 212 S CB -1.129 62.000 63.200 -0.118 0.000 0.756 212 S HN 0.552 nan 8.310 nan 0.000 0.521 213 S N 1.454 117.089 115.700 -0.108 0.000 2.474 213 S HA 0.066 4.535 4.470 -0.002 0.000 0.235 213 S C 1.726 176.271 174.600 -0.092 0.000 0.997 213 S CA 0.849 59.003 58.200 -0.076 0.000 0.949 213 S CB -0.705 62.458 63.200 -0.062 0.000 0.766 213 S HN 0.600 nan 8.310 nan 0.000 0.517 214 M N 0.904 120.423 119.600 -0.136 0.000 2.419 214 M HA 0.242 4.721 4.480 -0.002 0.000 0.264 214 M C 0.033 176.295 176.300 -0.064 0.000 1.082 214 M CA 0.493 55.709 55.300 -0.141 0.000 1.119 214 M CB -0.376 32.129 32.600 -0.158 0.000 1.398 214 M HN 0.252 nan 8.290 nan 0.000 0.453 215 L N 2.865 123.985 121.223 -0.172 0.000 2.367 215 L HA 0.239 4.578 4.340 -0.002 0.000 0.275 215 L C -1.942 174.867 176.870 -0.101 0.000 1.129 215 L CA -1.841 52.833 54.840 -0.278 0.000 0.839 215 L CB -0.281 41.254 42.059 -0.873 0.000 1.133 215 L HN -0.086 nan 8.230 nan 0.000 0.453 216 P HA 0.179 nan 4.420 nan 0.000 0.278 216 P C -0.997 176.359 177.300 0.092 0.000 1.266 216 P CA -0.695 62.113 63.100 -0.486 0.000 0.807 216 P CB 0.831 31.913 31.700 -1.029 0.000 1.094 217 E N -0.207 120.019 120.200 0.044 0.000 2.338 217 E HA 0.269 4.618 4.350 -0.002 0.000 0.272 217 E C -0.427 176.195 176.600 0.036 0.000 1.029 217 E CA -0.721 55.750 56.400 0.117 0.000 0.872 217 E CB 0.651 30.400 29.700 0.081 0.000 1.015 217 E HN 0.148 nan 8.360 nan 0.000 0.417 218 V N 4.090 123.987 119.914 -0.028 0.000 2.432 218 V HA 0.231 4.350 4.120 -0.002 0.000 0.275 218 V C 0.310 176.250 176.094 -0.256 0.000 1.043 218 V CA -0.293 61.875 62.300 -0.220 0.000 0.925 218 V CB 0.723 32.317 31.823 -0.381 0.000 0.985 218 V HN 0.595 nan 8.190 nan 0.000 0.466 219 K N 2.004 122.191 120.400 -0.355 0.000 2.372 219 K HA 0.601 4.920 4.320 -0.002 0.000 0.251 219 K C 0.108 176.281 176.600 -0.712 0.000 1.055 219 K CA -0.643 55.422 56.287 -0.371 0.000 0.879 219 K CB 2.099 34.594 32.500 -0.008 0.000 1.384 219 K HN 0.707 nan 8.250 nan 0.000 0.465 220 S N -0.350 115.061 115.700 -0.482 0.000 2.633 220 S HA 0.100 4.569 4.470 -0.002 0.000 0.257 220 S C 0.647 175.207 174.600 -0.066 0.000 1.265 220 S CA -0.286 57.714 58.200 -0.333 0.000 0.980 220 S CB 0.291 63.460 63.200 -0.052 0.000 1.017 220 S HN 0.577 nan 8.310 nan 0.000 0.577 221 N N -0.242 118.483 118.700 0.042 0.000 2.373 221 N HA 0.074 4.813 4.740 -0.002 0.000 0.181 221 N C -0.285 175.244 175.510 0.032 0.000 1.082 221 N CA 0.272 53.360 53.050 0.064 0.000 0.885 221 N CB 0.501 39.004 38.487 0.028 0.000 0.977 221 N HN 0.497 nan 8.380 nan 0.000 0.462 222 S N 0.986 116.670 115.700 -0.027 0.000 2.539 222 S HA 0.231 4.700 4.470 -0.002 0.000 0.235 222 S C -1.200 173.303 174.600 -0.161 0.000 1.326 222 S CA -0.601 57.551 58.200 -0.081 0.000 1.183 222 S CB 0.078 63.239 63.200 -0.065 0.000 1.073 222 S HN 0.365 nan 8.310 nan 0.000 0.480 223 E N 1.136 121.125 120.200 -0.352 0.000 2.389 223 E HA 0.241 4.590 4.350 -0.002 0.000 0.281 223 E C -1.721 174.452 176.600 -0.712 0.000 1.111 223 E CA -1.061 55.079 56.400 -0.433 0.000 0.869 223 E CB 0.464 29.931 29.700 -0.388 0.000 1.259 223 E HN 0.163 nan 8.360 nan 0.000 0.434 224 V N 3.601 123.241 119.914 -0.457 0.000 2.381 224 V HA 0.014 4.133 4.120 -0.002 0.000 0.257 224 V C 0.234 176.075 176.094 -0.423 0.000 1.057 224 V CA 0.242 62.293 62.300 -0.414 0.000 1.013 224 V CB -1.062 30.616 31.823 -0.242 0.000 1.069 224 V HN 0.641 nan 8.190 nan 0.000 0.484 225 Y N 3.680 123.900 120.300 -0.134 0.000 2.373 225 Y HA 0.300 4.849 4.550 -0.002 0.000 0.293 225 Y C 1.630 177.468 175.900 -0.102 0.000 1.129 225 Y CA 0.972 59.011 58.100 -0.101 0.000 1.226 225 Y CB 0.173 38.580 38.460 -0.087 0.000 1.000 225 Y HN 0.754 nan 8.280 nan 0.000 0.549 226 G N -1.935 106.819 108.800 -0.077 0.000 2.344 226 G HA2 0.285 4.244 3.960 -0.002 0.000 0.282 226 G HA3 0.285 4.244 3.960 -0.002 0.000 0.282 226 G C -2.127 172.540 174.900 -0.389 0.000 1.281 226 G CA -1.049 43.992 45.100 -0.098 0.000 0.877 226 G HN 0.083 nan 8.290 nan 0.000 0.494 227 H N -0.257 118.789 119.070 -0.039 0.000 2.637 227 H HA 0.641 5.196 4.556 -0.002 0.000 0.363 227 H C 0.493 175.771 175.328 -0.083 0.000 1.131 227 H CA 0.132 56.139 56.048 -0.069 0.000 1.183 227 H CB 1.750 31.470 29.762 -0.069 0.000 1.637 227 H HN 0.734 nan 8.280 nan 0.000 0.531 228 T N -0.775 113.765 114.554 -0.023 0.000 2.940 228 T HA 0.124 4.473 4.350 -0.002 0.000 0.309 228 T C 0.977 175.691 174.700 0.023 0.000 1.056 228 T CA -0.318 61.767 62.100 -0.025 0.000 1.137 228 T CB 1.570 70.376 68.868 -0.103 0.000 0.976 228 T HN 0.745 nan 8.240 nan 0.000 0.547 229 R N 1.554 122.071 120.500 0.027 0.000 2.580 229 R HA 0.218 4.557 4.340 -0.002 0.000 0.169 229 R C 1.860 178.204 176.300 0.073 0.000 1.399 229 R CA 0.433 56.535 56.100 0.003 0.000 1.206 229 R CB -0.361 29.910 30.300 -0.049 0.000 1.215 229 R HN 0.784 nan 8.270 nan 0.000 0.486 230 S N -0.450 115.298 115.700 0.080 0.000 3.949 230 S HA -0.306 4.163 4.470 -0.002 0.000 0.537 230 S C 0.992 175.776 174.600 0.306 0.000 0.985 230 S CA 2.045 60.331 58.200 0.143 0.000 3.410 230 S CB -0.926 62.406 63.200 0.220 0.000 2.324 230 S HN 0.730 nan 8.310 nan 0.000 0.735 231 Y N -1.889 118.543 120.300 0.219 0.000 2.449 231 Y HA 0.479 5.028 4.550 -0.001 0.000 0.278 231 Y C 1.832 177.847 175.900 0.193 0.000 1.066 231 Y CA 0.439 58.698 58.100 0.265 0.000 1.166 231 Y CB -0.322 38.246 38.460 0.180 0.000 1.346 231 Y HN 0.446 nan 8.280 nan 0.000 0.562 232 E N 1.997 122.565 120.200 0.615 0.000 2.001 232 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 232 E C 0.778 177.394 176.600 0.027 0.000 1.002 232 E CA 2.040 58.509 56.400 0.116 0.000 0.819 232 E CB -0.494 29.221 29.700 0.026 0.000 0.769 232 E HN 0.434 nan 8.360 nan 0.000 0.454 233 F N 0.412 120.496 119.950 0.223 0.000 2.708 233 F HA 0.019 4.545 4.527 -0.001 0.000 0.299 233 F C 0.988 176.853 175.800 0.108 0.000 1.289 233 F CA 0.168 58.256 58.000 0.147 0.000 1.444 233 F CB -0.796 38.305 39.000 0.168 0.000 1.086 233 F HN 0.180 nan 8.300 nan 0.000 0.528 234 Y N 0.406 120.786 120.300 0.133 0.000 2.556 234 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 234 Y C 2.378 178.302 175.900 0.041 0.000 1.149 234 Y CA 0.860 59.011 58.100 0.085 0.000 1.329 234 Y CB -0.412 38.068 38.460 0.033 0.000 0.975 234 Y HN 0.202 nan 8.280 nan 0.000 0.561 235 G N -0.577 108.321 108.800 0.165 0.000 2.505 235 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.220 235 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.220 235 G C 0.367 175.309 174.900 0.070 0.000 1.145 235 G CA 1.214 46.359 45.100 0.076 0.000 0.761 235 G HN 0.491 nan 8.290 nan 0.000 0.571 236 S N -2.448 113.293 115.700 0.068 0.000 2.660 236 S HA 0.326 4.795 4.470 -0.002 0.000 0.264 236 S C -1.477 173.126 174.600 0.005 0.000 1.131 236 S CA -0.883 57.321 58.200 0.006 0.000 0.846 236 S CB 1.157 64.370 63.200 0.022 0.000 1.151 236 S HN 0.161 nan 8.310 nan 0.000 0.486 237 E N 1.019 121.201 120.200 -0.029 0.000 1.996 237 E HA 0.466 4.815 4.350 -0.002 0.000 0.280 237 E C -0.855 175.774 176.600 0.049 0.000 1.092 237 E CA -0.502 55.891 56.400 -0.011 0.000 0.862 237 E CB 1.047 30.705 29.700 -0.070 0.000 1.066 237 E HN 0.400 nan 8.360 nan 0.000 0.396 238 V N 5.308 125.211 119.914 -0.018 0.000 2.546 238 V HA 0.181 4.300 4.120 -0.002 0.000 0.284 238 V C -2.063 173.976 176.094 -0.092 0.000 1.050 238 V CA -2.083 60.168 62.300 -0.082 0.000 0.981 238 V CB 1.064 32.693 31.823 -0.324 0.000 0.990 238 V HN 0.513 nan 8.190 nan 0.000 0.474 239 P HA 0.274 nan 4.420 nan 0.000 0.271 239 P C -0.603 176.552 177.300 -0.242 0.000 1.216 239 P CA 0.086 63.012 63.100 -0.289 0.000 0.771 239 P CB 0.393 31.999 31.700 -0.156 0.000 0.864 240 I N 2.599 123.022 120.570 -0.246 0.000 2.337 240 I HA 0.369 4.538 4.170 -0.002 0.000 0.285 240 I C 0.826 176.951 176.117 0.013 0.000 1.041 240 I CA -0.167 61.087 61.300 -0.076 0.000 1.199 240 I CB 1.114 39.101 38.000 -0.023 0.000 1.370 240 I HN 0.358 nan 8.210 nan 0.000 0.470 241 A N 4.698 127.518 122.820 -0.000 0.000 2.508 241 A HA 0.620 4.939 4.320 -0.002 0.000 0.250 241 A C 0.732 178.342 177.584 0.043 0.000 1.208 241 A CA -0.124 51.867 52.037 -0.077 0.000 0.960 241 A CB 0.453 19.377 19.000 -0.127 0.000 1.099 241 A HN 0.671 nan 8.150 nan 0.000 0.542 242 G N -0.308 108.615 108.800 0.205 0.000 2.687 242 G HA2 0.589 4.548 3.960 -0.002 0.000 0.301 242 G HA3 0.589 4.548 3.960 -0.002 0.000 0.301 242 G C -1.145 173.858 174.900 0.170 0.000 1.416 242 G CA -0.347 44.860 45.100 0.177 0.000 1.005 242 G HN 0.093 nan 8.290 nan 0.000 0.509 243 M N 1.119 120.791 119.600 0.120 0.000 2.371 243 M HA 0.691 5.170 4.480 -0.002 0.000 0.287 243 M C -0.805 175.473 176.300 -0.036 0.000 1.149 243 M CA -0.348 54.931 55.300 -0.034 0.000 0.929 243 M CB 2.676 35.112 32.600 -0.272 0.000 1.683 243 M HN 0.966 nan 8.290 nan 0.000 0.470 244 A N 1.909 124.708 122.820 -0.034 0.000 2.597 244 A HA 0.759 5.078 4.320 -0.002 0.000 0.292 244 A C -0.679 176.899 177.584 -0.009 0.000 1.057 244 A CA -0.435 51.593 52.037 -0.016 0.000 0.674 244 A CB 0.815 19.810 19.000 -0.008 0.000 1.278 244 A HN 0.929 nan 8.150 nan 0.000 0.416 245 G N 0.165 108.961 108.800 -0.007 0.000 2.544 245 G HA2 0.378 4.337 3.960 -0.002 0.000 0.242 245 G HA3 0.378 4.337 3.960 -0.002 0.000 0.242 245 G C 0.510 175.397 174.900 -0.022 0.000 1.247 245 G CA 0.546 45.633 45.100 -0.022 0.000 0.840 245 G HN 0.984 nan 8.290 nan 0.000 0.578 246 D N 0.671 121.048 120.400 -0.039 0.000 2.116 246 D HA -0.218 4.421 4.640 -0.002 0.000 0.193 246 D C 1.905 178.186 176.300 -0.031 0.000 0.998 246 D CA 1.459 55.444 54.000 -0.025 0.000 0.836 246 D CB -0.162 40.624 40.800 -0.025 0.000 0.951 246 D HN 0.341 nan 8.370 nan 0.000 0.449 247 Q N -0.012 119.732 119.800 -0.093 0.000 2.084 247 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 247 Q C 2.329 178.345 176.000 0.027 0.000 0.978 247 Q CA 1.388 57.156 55.803 -0.059 0.000 0.844 247 Q CB -0.497 28.152 28.738 -0.148 0.000 0.898 247 Q HN 0.470 nan 8.270 nan 0.000 0.426 248 Q N 0.283 120.111 119.800 0.046 0.000 2.167 248 Q HA 0.012 4.351 4.340 -0.002 0.000 0.202 248 Q C 1.963 178.045 176.000 0.137 0.000 0.970 248 Q CA 1.412 57.292 55.803 0.129 0.000 0.855 248 Q CB -0.352 28.475 28.738 0.148 0.000 0.911 248 Q HN 0.418 nan 8.270 nan 0.000 0.438 249 A N 0.626 123.493 122.820 0.077 0.000 1.877 249 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 249 A C 2.259 179.897 177.584 0.090 0.000 1.186 249 A CA 1.676 53.758 52.037 0.074 0.000 0.620 249 A CB -1.020 18.003 19.000 0.038 0.000 0.822 249 A HN 0.389 nan 8.150 nan 0.000 0.443 250 A N -0.580 122.276 122.820 0.061 0.000 1.933 250 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 250 A C 2.128 179.737 177.584 0.042 0.000 1.175 250 A CA 1.750 53.814 52.037 0.045 0.000 0.628 250 A CB -0.616 18.408 19.000 0.040 0.000 0.814 250 A HN 0.680 nan 8.150 nan 0.000 0.444 251 L N -1.950 119.316 121.223 0.072 0.000 2.046 251 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 251 L C 2.146 179.022 176.870 0.010 0.000 1.077 251 L CA 2.013 56.890 54.840 0.061 0.000 0.747 251 L CB -0.622 41.528 42.059 0.151 0.000 0.896 251 L HN 0.396 nan 8.230 nan 0.000 0.432 252 F N -0.148 119.758 119.950 -0.074 0.000 2.259 252 F HA 0.074 4.600 4.527 -0.002 0.000 0.298 252 F C 2.204 177.992 175.800 -0.020 0.000 1.088 252 F CA 1.209 59.150 58.000 -0.099 0.000 1.358 252 F CB -0.620 38.316 39.000 -0.106 0.000 1.040 252 F HN 0.133 nan 8.300 nan 0.000 0.505 253 G N -0.834 108.017 108.800 0.085 0.000 2.408 253 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.217 253 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.217 253 G C 1.406 176.273 174.900 -0.055 0.000 1.150 253 G CA 0.280 45.378 45.100 -0.004 0.000 0.776 253 G HN 0.283 nan 8.290 nan 0.000 0.542 254 Q N -0.474 119.253 119.800 -0.121 0.000 2.515 254 Q HA 0.129 4.468 4.340 -0.002 0.000 0.212 254 Q C 1.111 176.907 176.000 -0.341 0.000 0.970 254 Q CA 0.056 55.762 55.803 -0.162 0.000 0.941 254 Q CB -0.223 28.439 28.738 -0.126 0.000 0.998 254 Q HN 0.589 nan 8.270 nan 0.000 0.518 255 M N -0.640 118.612 119.600 -0.580 0.000 2.302 255 M HA -0.243 4.236 4.480 -0.002 0.000 0.200 255 M C -0.257 175.169 176.300 -1.457 0.000 0.366 255 M CA 0.596 55.121 55.300 -1.292 0.000 0.440 255 M CB -1.418 30.833 32.600 -0.581 0.000 1.475 255 M HN 0.130 nan 8.290 nan 0.000 0.905 256 A N -0.143 122.060 122.820 -1.028 0.000 3.078 256 A HA 0.531 4.850 4.320 -0.002 0.000 0.279 256 A C 0.390 177.694 177.584 -0.467 0.000 1.594 256 A CA -0.473 51.229 52.037 -0.559 0.000 1.301 256 A CB -0.579 18.274 19.000 -0.244 0.000 1.162 256 A HN 0.492 nan 8.150 nan 0.000 0.585 257 F N 0.102 119.982 119.950 -0.115 0.000 2.530 257 F HA 0.125 4.651 4.527 -0.002 0.000 0.292 257 F C 1.131 176.901 175.800 -0.049 0.000 1.109 257 F CA 0.004 57.948 58.000 -0.094 0.000 1.450 257 F CB -0.096 38.777 39.000 -0.211 0.000 1.114 257 F HN 0.302 nan 8.300 nan 0.000 0.560 258 E N 1.644 121.905 120.200 0.101 0.000 2.373 258 E HA 0.055 4.404 4.350 -0.002 0.000 0.263 258 E C -0.016 176.631 176.600 0.079 0.000 1.073 258 E CA -0.429 56.023 56.400 0.086 0.000 0.894 258 E CB 0.824 30.557 29.700 0.055 0.000 1.008 258 E HN 0.106 nan 8.360 nan 0.000 0.420 259 K N 0.079 120.534 120.400 0.093 0.000 2.412 259 K HA 0.139 4.458 4.320 -0.002 0.000 0.281 259 K C 0.795 177.431 176.600 0.059 0.000 1.027 259 K CA 0.958 57.298 56.287 0.089 0.000 0.989 259 K CB 0.039 32.594 32.500 0.092 0.000 0.935 259 K HN 0.644 nan 8.250 nan 0.000 0.475 260 G N 3.414 112.247 108.800 0.055 0.000 2.234 260 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.235 260 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.235 260 G C 0.175 175.090 174.900 0.024 0.000 0.997 260 G CA 0.050 45.172 45.100 0.037 0.000 0.623 260 G HN 0.561 nan 8.290 nan 0.000 0.514 261 M N 0.861 120.472 119.600 0.017 0.000 2.238 261 M HA 0.530 5.009 4.480 -0.002 0.000 0.350 261 M C 0.214 176.515 176.300 0.002 0.000 1.321 261 M CA 0.533 55.828 55.300 -0.009 0.000 1.097 261 M CB 1.096 33.668 32.600 -0.047 0.000 1.713 261 M HN 0.363 nan 8.290 nan 0.000 0.455 262 I N 4.228 124.796 120.570 -0.004 0.000 2.647 262 I HA 0.554 4.723 4.170 -0.002 0.000 0.295 262 I C -1.146 174.969 176.117 -0.004 0.000 1.078 262 I CA -0.644 60.660 61.300 0.006 0.000 1.048 262 I CB 1.802 39.809 38.000 0.012 0.000 1.239 262 I HN 0.721 nan 8.210 nan 0.000 0.421 263 K N 4.785 125.185 120.400 -0.000 0.000 2.439 263 K HA 0.630 4.949 4.320 -0.002 0.000 0.260 263 K C -1.525 175.057 176.600 -0.030 0.000 1.032 263 K CA -0.776 55.505 56.287 -0.010 0.000 0.882 263 K CB 1.226 33.720 32.500 -0.011 0.000 1.420 263 K HN 0.417 nan 8.250 nan 0.000 0.455 264 N N -0.557 118.098 118.700 -0.074 0.000 2.336 264 N HA 0.399 5.138 4.740 -0.002 0.000 0.290 264 N C -1.803 173.536 175.510 -0.285 0.000 1.058 264 N CA -0.374 52.552 53.050 -0.207 0.000 0.865 264 N CB 2.366 40.662 38.487 -0.318 0.000 1.581 264 N HN 0.679 nan 8.380 nan 0.000 0.480 265 T N 3.557 117.973 114.554 -0.231 0.000 2.772 265 T HA 0.312 4.661 4.350 -0.002 0.000 0.288 265 T C -0.737 173.856 174.700 -0.179 0.000 0.994 265 T CA -0.159 61.868 62.100 -0.120 0.000 0.951 265 T CB -0.046 68.851 68.868 0.048 0.000 0.933 265 T HN 0.254 nan 8.240 nan 0.000 0.447 266 Y N 2.664 123.010 120.300 0.075 0.000 2.600 266 Y HA 0.540 5.089 4.550 -0.002 0.000 0.351 266 Y C 1.076 177.034 175.900 0.096 0.000 1.042 266 Y CA -0.257 57.878 58.100 0.059 0.000 1.333 266 Y CB 0.433 38.906 38.460 0.023 0.000 1.172 266 Y HN 0.864 nan 8.280 nan 0.000 0.517 267 G N 0.372 109.313 108.800 0.234 0.000 3.253 267 G HA2 0.091 4.050 3.960 -0.002 0.000 0.175 267 G HA3 0.091 4.050 3.960 -0.002 0.000 0.175 267 G C 0.785 175.841 174.900 0.261 0.000 1.098 267 G CA -0.269 44.974 45.100 0.238 0.000 0.790 267 G HN 0.272 nan 8.290 nan 0.000 0.648 268 T N 0.356 115.105 114.554 0.324 0.000 2.759 268 T HA 0.149 4.498 4.350 -0.002 0.000 0.269 268 T C 1.128 176.062 174.700 0.391 0.000 1.042 268 T CA 1.697 64.023 62.100 0.378 0.000 1.140 268 T CB -0.397 68.781 68.868 0.517 0.000 0.864 268 T HN 0.739 nan 8.240 nan 0.000 0.455 269 G N -0.576 108.467 108.800 0.405 0.000 3.042 269 G HA2 0.691 4.650 3.960 -0.002 0.000 0.278 269 G HA3 0.691 4.650 3.960 -0.002 0.000 0.278 269 G C -1.708 173.112 174.900 -0.134 0.000 1.371 269 G CA -0.397 44.785 45.100 0.135 0.000 1.009 269 G HN 0.385 nan 8.290 nan 0.000 0.523 270 A N -0.585 121.891 122.820 -0.573 0.000 2.343 270 A HA 0.809 5.128 4.320 -0.002 0.000 0.316 270 A C -1.694 175.351 177.584 -0.898 0.000 1.104 270 A CA -0.552 51.187 52.037 -0.496 0.000 0.768 270 A CB 0.791 19.604 19.000 -0.311 0.000 1.213 270 A HN 0.524 nan 8.150 nan 0.000 0.456 271 F N 2.370 122.213 119.950 -0.178 0.000 2.553 271 F HA 0.474 5.000 4.527 -0.002 0.000 0.335 271 F C -0.414 175.313 175.800 -0.122 0.000 1.148 271 F CA -0.521 57.403 58.000 -0.127 0.000 0.963 271 F CB 1.657 40.608 39.000 -0.080 0.000 1.217 271 F HN 0.306 nan 8.300 nan 0.000 0.441 272 I N 4.350 124.930 120.570 0.017 0.000 2.371 272 I HA 0.409 4.578 4.170 -0.002 0.000 0.290 272 I C -0.312 175.850 176.117 0.076 0.000 1.028 272 I CA -0.488 60.816 61.300 0.005 0.000 1.345 272 I CB 0.969 38.956 38.000 -0.022 0.000 1.407 272 I HN 0.221 nan 8.210 nan 0.000 0.501 273 V N 7.081 127.036 119.914 0.068 0.000 2.588 273 V HA 0.540 4.659 4.120 -0.002 0.000 0.304 273 V C -0.324 175.814 176.094 0.073 0.000 1.042 273 V CA -0.736 61.619 62.300 0.092 0.000 0.877 273 V CB 1.796 33.681 31.823 0.103 0.000 0.996 273 V HN 0.746 nan 8.190 nan 0.000 0.425 274 M N 4.217 123.867 119.600 0.083 0.000 2.190 274 M HA 0.528 5.007 4.480 -0.002 0.000 0.312 274 M C -0.469 175.886 176.300 0.093 0.000 0.990 274 M CA -0.414 54.930 55.300 0.073 0.000 0.927 274 M CB 1.406 34.043 32.600 0.063 0.000 1.571 274 M HN 0.717 nan 8.290 nan 0.000 0.427 275 N N 2.795 121.550 118.700 0.093 0.000 2.452 275 N HA 0.036 4.775 4.740 -0.002 0.000 0.266 275 N C 0.327 175.904 175.510 0.113 0.000 1.209 275 N CA 0.612 53.731 53.050 0.115 0.000 0.929 275 N CB 0.984 39.541 38.487 0.117 0.000 1.063 275 N HN 0.822 nan 8.380 nan 0.000 0.472 276 T N 0.672 115.307 114.554 0.135 0.000 3.105 276 T HA 0.376 4.725 4.350 -0.002 0.000 0.253 276 T C 0.983 175.773 174.700 0.151 0.000 1.047 276 T CA 0.218 62.395 62.100 0.128 0.000 0.944 276 T CB -0.234 68.707 68.868 0.121 0.000 1.016 276 T HN 0.671 nan 8.240 nan 0.000 0.544 277 G N 2.039 110.959 108.800 0.201 0.000 2.584 277 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.229 277 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.229 277 G C 0.119 175.156 174.900 0.228 0.000 1.320 277 G CA -0.096 45.153 45.100 0.249 0.000 0.891 277 G HN 0.356 nan 8.290 nan 0.000 0.573 278 E N 1.069 121.341 120.200 0.120 0.000 2.494 278 E HA 0.119 4.468 4.350 -0.002 0.000 0.193 278 E C -0.045 176.630 176.600 0.125 0.000 1.074 278 E CA 0.378 56.795 56.400 0.030 0.000 0.867 278 E CB 0.179 29.819 29.700 -0.100 0.000 0.924 278 E HN 0.349 nan 8.360 nan 0.000 0.502 279 E N 1.081 121.332 120.200 0.086 0.000 2.199 279 E HA 0.280 4.629 4.350 -0.002 0.000 0.265 279 E C -2.593 173.871 176.600 -0.226 0.000 0.882 279 E CA -2.721 53.629 56.400 -0.084 0.000 0.759 279 E CB 1.595 31.261 29.700 -0.056 0.000 1.148 279 E HN -0.098 nan 8.360 nan 0.000 0.412 280 P HA 0.012 nan 4.420 nan 0.000 0.271 280 P C -0.273 176.916 177.300 -0.184 0.000 1.226 280 P CA -0.012 62.770 63.100 -0.530 0.000 0.765 280 P CB 0.446 31.816 31.700 -0.550 0.000 0.835 281 Q N 2.820 122.576 119.800 -0.073 0.000 2.274 281 Q HA -0.015 4.324 4.340 -0.002 0.000 0.280 281 Q C 0.875 176.866 176.000 -0.015 0.000 1.047 281 Q CA -0.176 55.614 55.803 -0.023 0.000 0.907 281 Q CB 0.364 29.115 28.738 0.021 0.000 1.171 281 Q HN 0.351 nan 8.270 nan 0.000 0.381 282 L N 3.325 124.536 121.223 -0.021 0.000 2.046 282 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 282 L C 0.221 177.106 176.870 0.026 0.000 1.077 282 L CA 1.662 56.494 54.840 -0.013 0.000 0.747 282 L CB 0.067 42.111 42.059 -0.024 0.000 0.896 282 L HN 0.477 nan 8.230 nan 0.000 0.432 283 S N 0.929 116.646 115.700 0.029 0.000 2.410 283 S HA 0.376 4.845 4.470 -0.002 0.000 0.304 283 S C -0.428 174.209 174.600 0.061 0.000 1.095 283 S CA -0.145 58.079 58.200 0.041 0.000 1.089 283 S CB 0.607 63.824 63.200 0.028 0.000 0.968 283 S HN 0.542 nan 8.310 nan 0.000 0.480 284 D N 1.383 121.833 120.400 0.082 0.000 2.914 284 D HA 0.065 4.704 4.640 -0.002 0.000 0.349 284 D C 0.530 176.874 176.300 0.073 0.000 1.540 284 D CA -0.491 53.571 54.000 0.103 0.000 0.778 284 D CB -0.760 40.132 40.800 0.154 0.000 1.213 284 D HN 0.326 nan 8.370 nan 0.000 0.451 285 N N 1.569 120.288 118.700 0.033 0.000 2.090 285 N HA -0.250 4.489 4.740 -0.002 0.000 0.196 285 N C 0.297 175.812 175.510 0.008 0.000 1.017 285 N CA 2.183 55.230 53.050 -0.005 0.000 0.890 285 N CB -0.114 38.380 38.487 0.013 0.000 1.080 285 N HN 0.121 nan 8.380 nan 0.000 0.576 286 D N -0.174 120.272 120.400 0.078 0.000 2.561 286 D HA 0.215 4.854 4.640 -0.002 0.000 0.232 286 D C 0.065 176.552 176.300 0.311 0.000 1.198 286 D CA 0.077 54.181 54.000 0.172 0.000 0.826 286 D CB 0.200 41.103 40.800 0.171 0.000 0.992 286 D HN 0.303 nan 8.370 nan 0.000 0.490 287 L N -1.033 120.323 121.223 0.221 0.000 2.539 287 L HA 0.576 4.915 4.340 -0.002 0.000 0.251 287 L C -0.450 176.563 176.870 0.238 0.000 1.382 287 L CA -0.993 54.034 54.840 0.311 0.000 1.448 287 L CB 1.105 43.294 42.059 0.217 0.000 1.824 287 L HN -0.256 nan 8.230 nan 0.000 0.544 288 L N -0.397 120.981 121.223 0.258 0.000 2.422 288 L HA 0.529 4.868 4.340 -0.002 0.000 0.264 288 L C -1.172 175.786 176.870 0.146 0.000 0.984 288 L CA -0.407 54.552 54.840 0.198 0.000 0.819 288 L CB 2.332 44.571 42.059 0.299 0.000 1.330 288 L HN 0.447 nan 8.230 nan 0.000 0.410 289 T N 1.056 115.652 114.554 0.069 0.000 2.770 289 T HA 0.663 5.012 4.350 -0.002 0.000 0.283 289 T C -0.125 174.591 174.700 0.028 0.000 0.988 289 T CA -0.497 61.632 62.100 0.047 0.000 0.957 289 T CB 1.491 70.351 68.868 -0.014 0.000 0.930 289 T HN 0.779 nan 8.240 nan 0.000 0.443 290 T N 0.253 114.864 114.554 0.095 0.000 2.696 290 T HA 0.686 5.035 4.350 -0.002 0.000 0.291 290 T C -0.455 174.312 174.700 0.111 0.000 1.095 290 T CA -0.937 61.211 62.100 0.079 0.000 1.026 290 T CB 0.795 69.695 68.868 0.052 0.000 1.390 290 T HN 0.410 nan 8.240 nan 0.000 0.513 291 I N 1.578 122.140 120.570 -0.013 0.000 2.342 291 I HA 0.415 4.584 4.170 -0.002 0.000 0.291 291 I C 1.590 177.655 176.117 -0.086 0.000 1.010 291 I CA -0.495 60.689 61.300 -0.194 0.000 1.308 291 I CB 1.289 39.131 38.000 -0.264 0.000 1.400 291 I HN 1.012 nan 8.210 nan 0.000 0.488 292 G N 6.327 115.048 108.800 -0.131 0.000 2.425 292 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.213 292 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.213 292 G C -0.126 174.867 174.900 0.155 0.000 1.201 292 G CA 0.785 45.900 45.100 0.025 0.000 0.799 292 G HN 0.700 nan 8.290 nan 0.000 0.534 293 Y N -3.694 116.658 120.300 0.086 0.000 2.717 293 Y HA 0.557 5.106 4.550 -0.002 0.000 0.345 293 Y C -0.476 175.533 175.900 0.181 0.000 1.187 293 Y CA -1.510 56.659 58.100 0.115 0.000 1.128 293 Y CB 0.491 39.007 38.460 0.093 0.000 1.360 293 Y HN 0.291 nan 8.280 nan 0.000 0.467 294 G N 2.126 111.163 108.800 0.395 0.000 2.502 294 G HA2 0.663 4.622 3.960 -0.002 0.000 0.311 294 G HA3 0.663 4.622 3.960 -0.002 0.000 0.311 294 G C -1.716 173.409 174.900 0.374 0.000 1.270 294 G CA -0.834 44.491 45.100 0.375 0.000 0.948 294 G HN 0.981 nan 8.290 nan 0.000 0.487 295 I N 1.268 122.074 120.570 0.393 0.000 3.006 295 I HA 0.357 4.526 4.170 -0.002 0.000 0.306 295 I C -0.601 175.669 176.117 0.255 0.000 1.250 295 I CA -0.996 60.481 61.300 0.296 0.000 0.996 295 I CB 2.075 40.265 38.000 0.317 0.000 1.261 295 I HN 0.541 nan 8.210 nan 0.000 0.442 296 N N 4.348 123.143 118.700 0.158 0.000 2.716 296 N HA -0.212 4.527 4.740 -0.002 0.000 0.250 296 N C 0.745 176.314 175.510 0.099 0.000 1.033 296 N CA 1.366 54.487 53.050 0.118 0.000 0.727 296 N CB -1.452 37.114 38.487 0.131 0.000 0.950 296 N HN 1.195 nan 8.380 nan 0.000 0.541 297 G N -1.565 107.287 108.800 0.087 0.000 2.162 297 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.260 297 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.260 297 G C 0.027 174.943 174.900 0.026 0.000 0.976 297 G CA 1.113 46.247 45.100 0.057 0.000 0.655 297 G HN 0.593 nan 8.290 nan 0.000 0.533 298 K N -0.910 119.504 120.400 0.023 0.000 2.395 298 K HA 0.735 5.054 4.320 -0.002 0.000 0.247 298 K C -0.772 175.678 176.600 -0.250 0.000 0.973 298 K CA -0.980 55.217 56.287 -0.151 0.000 0.828 298 K CB 3.046 35.389 32.500 -0.261 0.000 1.272 298 K HN 0.028 nan 8.250 nan 0.000 0.439 299 V N 2.628 122.258 119.914 -0.474 0.000 2.409 299 V HA 0.323 4.442 4.120 -0.002 0.000 0.291 299 V C -1.469 174.158 176.094 -0.778 0.000 1.020 299 V CA -0.782 61.177 62.300 -0.568 0.000 0.848 299 V CB 0.698 32.141 31.823 -0.633 0.000 0.990 299 V HN 0.572 nan 8.190 nan 0.000 0.430 300 Y N 4.378 124.362 120.300 -0.527 0.000 2.331 300 Y HA 0.593 5.142 4.550 -0.002 0.000 0.338 300 Y C 0.003 175.562 175.900 -0.568 0.000 0.992 300 Y CA -0.562 57.245 58.100 -0.489 0.000 1.121 300 Y CB 0.984 39.038 38.460 -0.677 0.000 1.184 300 Y HN 0.530 nan 8.280 nan 0.000 0.469 301 Y N 1.390 121.648 120.300 -0.069 0.000 2.344 301 Y HA 0.730 5.279 4.550 -0.002 0.000 0.330 301 Y C 0.349 176.248 175.900 -0.003 0.000 1.330 301 Y CA -0.674 57.394 58.100 -0.053 0.000 1.479 301 Y CB 1.013 39.446 38.460 -0.046 0.000 1.428 301 Y HN 0.603 nan 8.280 nan 0.000 0.544 302 A N 0.497 123.435 122.820 0.196 0.000 2.612 302 A HA 0.649 4.968 4.320 -0.002 0.000 0.293 302 A C -2.113 175.555 177.584 0.140 0.000 1.075 302 A CA -0.739 51.384 52.037 0.144 0.000 0.680 302 A CB 1.281 20.353 19.000 0.121 0.000 1.279 302 A HN 0.659 nan 8.150 nan 0.000 0.411 303 L N 1.543 122.841 121.223 0.125 0.000 2.298 303 L HA 0.503 4.842 4.340 -0.002 0.000 0.284 303 L C -0.009 176.945 176.870 0.140 0.000 1.013 303 L CA -0.220 54.694 54.840 0.125 0.000 0.824 303 L CB 1.472 43.594 42.059 0.105 0.000 1.221 303 L HN 0.970 nan 8.230 nan 0.000 0.418 304 E N 2.501 122.808 120.200 0.178 0.000 2.212 304 E HA 0.652 5.001 4.350 -0.002 0.000 0.270 304 E C -0.652 176.093 176.600 0.241 0.000 0.956 304 E CA -0.709 55.818 56.400 0.211 0.000 0.825 304 E CB 2.141 31.998 29.700 0.262 0.000 1.167 304 E HN 0.663 nan 8.360 nan 0.000 0.400 305 G N 1.515 110.433 108.800 0.197 0.000 2.760 305 G HA2 0.356 4.315 3.960 -0.002 0.000 0.285 305 G HA3 0.356 4.315 3.960 -0.002 0.000 0.285 305 G C -1.150 173.770 174.900 0.033 0.000 1.496 305 G CA -0.600 44.579 45.100 0.131 0.000 1.026 305 G HN 0.416 nan 8.290 nan 0.000 0.536 306 S N 1.984 117.658 115.700 -0.043 0.000 2.451 306 S HA 0.693 5.162 4.470 -0.002 0.000 0.301 306 S C -0.274 173.810 174.600 -0.861 0.000 1.116 306 S CA -0.883 57.104 58.200 -0.356 0.000 1.093 306 S CB 1.850 65.037 63.200 -0.022 0.000 1.017 306 S HN 0.341 nan 8.310 nan 0.000 0.482 307 I N 3.947 123.958 120.570 -0.931 0.000 2.359 307 I HA 0.300 4.469 4.170 -0.002 0.000 0.284 307 I C 0.195 175.898 176.117 -0.690 0.000 1.018 307 I CA -1.220 59.646 61.300 -0.724 0.000 1.173 307 I CB -0.124 37.619 38.000 -0.428 0.000 1.326 307 I HN 0.592 nan 8.210 nan 0.000 0.462 308 F N 4.732 124.556 119.950 -0.211 0.000 2.075 308 F HA -0.104 4.422 4.527 -0.002 0.000 0.297 308 F C 1.357 177.228 175.800 0.120 0.000 1.113 308 F CA 1.106 59.126 58.000 0.033 0.000 1.218 308 F CB -0.482 38.528 39.000 0.017 0.000 0.984 308 F HN 0.111 nan 8.300 nan 0.000 0.472 309 V N -0.142 119.885 119.914 0.187 0.000 2.370 309 V HA 0.670 4.789 4.120 -0.002 0.000 0.279 309 V C 0.301 176.438 176.094 0.071 0.000 1.029 309 V CA 0.146 62.532 62.300 0.142 0.000 0.870 309 V CB 0.587 32.427 31.823 0.028 0.000 0.984 309 V HN 0.312 nan 8.190 nan 0.000 0.451 310 A N 4.334 127.230 122.820 0.126 0.000 1.758 310 A HA 0.539 4.858 4.320 -0.002 0.000 0.172 310 A C 1.873 179.549 177.584 0.154 0.000 1.924 310 A CA 0.729 52.831 52.037 0.109 0.000 1.449 310 A CB -0.697 18.360 19.000 0.095 0.000 1.075 310 A HN 0.776 nan 8.150 nan 0.000 0.777 311 G N 0.702 109.611 108.800 0.183 0.000 2.432 311 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.219 311 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.219 311 G C 1.743 176.765 174.900 0.204 0.000 1.135 311 G CA 2.108 47.316 45.100 0.181 0.000 0.767 311 G HN 1.043 nan 8.290 nan 0.000 0.550 312 S N 1.072 116.915 115.700 0.239 0.000 2.442 312 S HA 0.138 4.607 4.470 -0.002 0.000 0.236 312 S C 2.501 177.306 174.600 0.343 0.000 1.007 312 S CA 1.268 59.624 58.200 0.261 0.000 0.965 312 S CB -0.283 63.076 63.200 0.266 0.000 0.773 312 S HN 0.546 nan 8.310 nan 0.000 0.504 313 A N 1.814 124.838 122.820 0.339 0.000 1.969 313 A HA 0.172 4.491 4.320 -0.002 0.000 0.218 313 A C 2.146 179.990 177.584 0.433 0.000 1.169 313 A CA 1.137 53.440 52.037 0.442 0.000 0.635 313 A CB -0.652 18.478 19.000 0.216 0.000 0.810 313 A HN 0.575 nan 8.150 nan 0.000 0.445 314 I N -1.026 119.708 120.570 0.274 0.000 2.500 314 I HA -0.210 3.959 4.170 -0.002 0.000 0.252 314 I C 2.689 178.914 176.117 0.180 0.000 1.142 314 I CA 1.248 62.668 61.300 0.200 0.000 1.451 314 I CB -0.242 37.835 38.000 0.128 0.000 1.093 314 I HN 0.483 nan 8.210 nan 0.000 0.430 315 Q N 0.296 120.216 119.800 0.199 0.000 2.124 315 Q HA -0.272 4.067 4.340 -0.002 0.000 0.202 315 Q C 2.134 178.233 176.000 0.165 0.000 0.977 315 Q CA 1.899 57.792 55.803 0.150 0.000 0.850 315 Q CB -0.172 28.655 28.738 0.150 0.000 0.901 315 Q HN 0.581 nan 8.270 nan 0.000 0.429 316 W N 0.724 122.055 121.300 0.051 0.000 2.388 316 W HA -0.114 4.545 4.660 -0.002 0.000 0.294 316 W C 1.359 177.893 176.519 0.024 0.000 1.212 316 W CA 1.050 58.389 57.345 -0.009 0.000 1.271 316 W CB -0.270 29.197 29.460 0.012 0.000 1.126 316 W HN 0.103 nan 8.180 nan 0.000 0.535 317 L N 0.463 121.683 121.223 -0.005 0.000 2.191 317 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 317 L C 2.738 179.484 176.870 -0.206 0.000 1.103 317 L CA 1.566 56.282 54.840 -0.207 0.000 0.769 317 L CB -0.754 41.315 42.059 0.016 0.000 0.908 317 L HN 0.053 nan 8.230 nan 0.000 0.438 318 R N -0.163 120.274 120.500 -0.105 0.000 2.075 318 R HA -0.074 4.265 4.340 -0.002 0.000 0.220 318 R C 1.511 177.742 176.300 -0.115 0.000 1.118 318 R CA 1.164 57.210 56.100 -0.090 0.000 0.986 318 R CB 0.207 30.489 30.300 -0.030 0.000 0.884 318 R HN 0.269 nan 8.270 nan 0.000 0.439 319 D N -0.934 119.405 120.400 -0.101 0.000 2.327 319 D HA 0.039 4.678 4.640 -0.002 0.000 0.205 319 D C 1.405 177.616 176.300 -0.149 0.000 0.989 319 D CA 0.918 54.861 54.000 -0.096 0.000 0.873 319 D CB 0.267 41.037 40.800 -0.049 0.000 0.955 319 D HN 0.409 nan 8.370 nan 0.000 0.515 320 G N 0.971 109.608 108.800 -0.271 0.000 2.610 320 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.215 320 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.215 320 G C 1.513 176.150 174.900 -0.438 0.000 1.243 320 G CA -0.110 44.767 45.100 -0.372 0.000 0.847 320 G HN 0.151 nan 8.290 nan 0.000 0.560 321 L N -0.644 120.155 121.223 -0.707 0.000 2.418 321 L HA 0.255 4.594 4.340 -0.002 0.000 0.218 321 L C 1.264 177.933 176.870 -0.335 0.000 1.125 321 L CA 0.130 54.661 54.840 -0.514 0.000 0.835 321 L CB -0.090 41.570 42.059 -0.665 0.000 0.953 321 L HN 0.218 nan 8.230 nan 0.000 0.454 322 R N -0.720 119.602 120.500 -0.296 0.000 3.525 322 R HA -0.234 4.105 4.340 -0.002 0.000 0.276 322 R C 1.220 177.411 176.300 -0.181 0.000 1.116 322 R CA 0.578 56.563 56.100 -0.192 0.000 0.745 322 R CB -1.688 28.522 30.300 -0.150 0.000 1.185 322 R HN 0.381 nan 8.270 nan 0.000 0.454 323 M N 0.546 120.017 119.600 -0.215 0.000 2.419 323 M HA 0.098 4.577 4.480 -0.002 0.000 0.264 323 M C 0.673 176.908 176.300 -0.108 0.000 1.082 323 M CA 1.163 56.357 55.300 -0.178 0.000 1.119 323 M CB 0.515 32.988 32.600 -0.211 0.000 1.398 323 M HN 0.346 nan 8.290 nan 0.000 0.453 324 I N -3.818 116.697 120.570 -0.091 0.000 2.730 324 I HA 0.371 4.540 4.170 -0.002 0.000 0.298 324 I C -0.011 176.075 176.117 -0.051 0.000 1.089 324 I CA -0.852 60.415 61.300 -0.055 0.000 1.041 324 I CB 1.794 39.776 38.000 -0.030 0.000 1.235 324 I HN -0.019 nan 8.210 nan 0.000 0.423 325 E N 1.926 122.103 120.200 -0.038 0.000 2.046 325 E HA -0.018 4.331 4.350 -0.002 0.000 0.190 325 E C 0.167 176.752 176.600 -0.025 0.000 0.982 325 E CA 1.584 57.964 56.400 -0.033 0.000 0.800 325 E CB 0.172 29.855 29.700 -0.027 0.000 0.756 325 E HN 0.860 nan 8.360 nan 0.000 0.449 326 T N -2.856 111.689 114.554 -0.016 0.000 2.909 326 T HA 0.307 4.656 4.350 -0.002 0.000 0.299 326 T C 0.672 175.372 174.700 0.001 0.000 1.073 326 T CA -0.759 61.337 62.100 -0.007 0.000 0.999 326 T CB 1.912 70.777 68.868 -0.005 0.000 1.098 326 T HN -0.225 nan 8.240 nan 0.000 0.477 327 S N 2.025 117.732 115.700 0.011 0.000 2.380 327 S HA -0.072 4.397 4.470 -0.002 0.000 0.229 327 S C -0.862 173.749 174.600 0.019 0.000 1.043 327 S CA 1.821 60.036 58.200 0.024 0.000 1.038 327 S CB -1.350 61.872 63.200 0.038 0.000 0.872 327 S HN 0.694 nan 8.310 nan 0.000 0.456 328 P HA -0.088 nan 4.420 nan 0.000 0.222 328 P C 1.310 178.611 177.300 0.002 0.000 1.147 328 P CA 0.808 63.913 63.100 0.009 0.000 0.790 328 P CB -0.039 31.666 31.700 0.009 0.000 0.780 329 Q N 0.357 120.157 119.800 -0.000 0.000 2.437 329 Q HA -0.119 4.220 4.340 -0.002 0.000 0.210 329 Q C 1.806 177.803 176.000 -0.005 0.000 0.972 329 Q CA 1.424 57.224 55.803 -0.005 0.000 0.903 329 Q CB -0.303 28.430 28.738 -0.009 0.000 0.967 329 Q HN 0.279 nan 8.270 nan 0.000 0.486 330 S N -0.073 115.626 115.700 -0.000 0.000 2.368 330 S HA -0.230 4.239 4.470 -0.002 0.000 0.225 330 S C 1.782 176.374 174.600 -0.013 0.000 1.030 330 S CA 1.212 59.413 58.200 0.001 0.000 0.999 330 S CB -0.390 62.818 63.200 0.013 0.000 0.844 330 S HN 0.534 nan 8.310 nan 0.000 0.459 331 E N 1.532 121.721 120.200 -0.018 0.000 2.058 331 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 331 E C 2.051 178.635 176.600 -0.026 0.000 0.997 331 E CA 1.553 57.935 56.400 -0.031 0.000 0.801 331 E CB -0.185 29.497 29.700 -0.029 0.000 0.746 331 E HN 0.776 nan 8.360 nan 0.000 0.450 332 E N 0.558 120.748 120.200 -0.017 0.000 2.058 332 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 332 E C 2.341 178.931 176.600 -0.016 0.000 0.997 332 E CA 1.247 57.639 56.400 -0.014 0.000 0.801 332 E CB -0.173 29.521 29.700 -0.010 0.000 0.746 332 E HN 0.279 nan 8.360 nan 0.000 0.450 333 L N 0.841 122.056 121.223 -0.014 0.000 1.955 333 L HA -0.240 4.099 4.340 -0.002 0.000 0.213 333 L C 2.669 179.529 176.870 -0.017 0.000 1.072 333 L CA 1.265 56.099 54.840 -0.011 0.000 0.755 333 L CB -0.650 41.407 42.059 -0.004 0.000 0.888 333 L HN 0.180 nan 8.230 nan 0.000 0.432 334 A N -0.230 122.574 122.820 -0.026 0.000 2.032 334 A HA -0.244 4.075 4.320 -0.002 0.000 0.221 334 A C 2.418 179.971 177.584 -0.051 0.000 1.165 334 A CA 1.916 53.925 52.037 -0.047 0.000 0.645 334 A CB -0.727 18.230 19.000 -0.072 0.000 0.807 334 A HN 0.499 nan 8.150 nan 0.000 0.453 335 A N -0.847 121.950 122.820 -0.038 0.000 1.968 335 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 335 A C 1.864 179.434 177.584 -0.022 0.000 1.169 335 A CA 1.402 53.420 52.037 -0.031 0.000 0.638 335 A CB -0.153 18.833 19.000 -0.022 0.000 0.812 335 A HN 0.299 nan 8.150 nan 0.000 0.446 336 K N 0.431 120.820 120.400 -0.018 0.000 2.444 336 K HA 0.286 4.605 4.320 -0.002 0.000 0.193 336 K C 0.740 177.332 176.600 -0.012 0.000 1.024 336 K CA 0.540 56.819 56.287 -0.013 0.000 1.077 336 K CB -0.818 31.677 32.500 -0.010 0.000 0.833 336 K HN 0.415 nan 8.250 nan 0.000 0.517 337 A N 2.110 124.919 122.820 -0.019 0.000 2.567 337 A HA 0.000 4.319 4.320 -0.002 0.000 0.240 337 A C 0.694 178.270 177.584 -0.014 0.000 1.053 337 A CA 0.560 52.586 52.037 -0.018 0.000 0.755 337 A CB 0.242 19.220 19.000 -0.035 0.000 0.978 337 A HN 0.035 nan 8.150 nan 0.000 0.507 338 K N 2.389 122.785 120.400 -0.007 0.000 2.469 338 K HA 0.159 4.478 4.320 -0.002 0.000 0.204 338 K C 0.870 177.469 176.600 -0.000 0.000 1.047 338 K CA 0.554 56.840 56.287 -0.003 0.000 1.072 338 K CB 0.587 33.087 32.500 0.000 0.000 0.863 338 K HN 0.778 nan 8.250 nan 0.000 0.530 339 G N 1.829 110.626 108.800 -0.004 0.000 2.651 339 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.260 339 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.260 339 G C 0.441 175.340 174.900 -0.001 0.000 1.216 339 G CA -0.270 44.829 45.100 -0.002 0.000 0.913 339 G HN 0.192 nan 8.290 nan 0.000 0.535 340 D N -0.890 119.513 120.400 0.004 0.000 2.324 340 D HA -0.072 4.567 4.640 -0.002 0.000 0.235 340 D C 0.780 177.087 176.300 0.011 0.000 1.095 340 D CA -0.295 53.714 54.000 0.015 0.000 0.871 340 D CB -0.215 40.599 40.800 0.024 0.000 0.906 340 D HN 0.298 nan 8.370 nan 0.000 0.522 341 N N 0.773 119.461 118.700 -0.019 0.000 2.735 341 N HA -0.192 4.547 4.740 -0.002 0.000 0.248 341 N C -0.367 175.074 175.510 -0.114 0.000 1.083 341 N CA 0.593 53.610 53.050 -0.055 0.000 0.703 341 N CB -1.221 37.268 38.487 0.004 0.000 1.005 341 N HN 0.557 nan 8.380 nan 0.000 0.550 342 E N -0.868 119.268 120.200 -0.106 0.000 2.501 342 E HA 0.137 4.486 4.350 -0.002 0.000 0.200 342 E C -0.106 176.358 176.600 -0.228 0.000 1.016 342 E CA -0.123 56.211 56.400 -0.110 0.000 0.921 342 E CB 0.762 30.494 29.700 0.054 0.000 1.034 342 E HN 0.088 nan 8.360 nan 0.000 0.468 343 V N 1.507 121.237 119.914 -0.306 0.000 2.546 343 V HA 0.181 4.300 4.120 -0.002 0.000 0.284 343 V C -0.646 175.186 176.094 -0.437 0.000 1.050 343 V CA -0.139 62.035 62.300 -0.210 0.000 0.981 343 V CB 0.266 32.018 31.823 -0.119 0.000 0.990 343 V HN 0.088 nan 8.190 nan 0.000 0.474 344 Y N 2.424 122.759 120.300 0.059 0.000 2.477 344 Y HA 0.692 5.241 4.550 -0.002 0.000 0.347 344 Y C -0.247 175.675 175.900 0.037 0.000 0.981 344 Y CA -0.952 57.204 58.100 0.093 0.000 1.033 344 Y CB 2.359 40.885 38.460 0.111 0.000 1.245 344 Y HN 0.293 nan 8.280 nan 0.000 0.455 345 V N 3.572 123.610 119.914 0.206 0.000 2.447 345 V HA 0.338 4.457 4.120 -0.002 0.000 0.292 345 V C -0.975 175.216 176.094 0.161 0.000 1.021 345 V CA -0.868 61.463 62.300 0.052 0.000 0.850 345 V CB 1.575 33.318 31.823 -0.135 0.000 1.005 345 V HN 0.545 nan 8.190 nan 0.000 0.426 346 V N 7.616 127.561 119.914 0.052 0.000 2.259 346 V HA 0.282 4.401 4.120 -0.002 0.000 0.267 346 V C -1.668 174.338 176.094 -0.146 0.000 1.051 346 V CA -1.388 60.908 62.300 -0.007 0.000 0.830 346 V CB 1.463 33.175 31.823 -0.185 0.000 1.080 346 V HN 0.742 nan 8.190 nan 0.000 0.467 347 P HA 0.131 nan 4.420 nan 0.000 0.232 347 P C 0.356 177.222 177.300 -0.724 0.000 1.738 347 P CA 0.032 62.696 63.100 -0.727 0.000 0.948 347 P CB 0.311 31.623 31.700 -0.647 0.000 1.943 348 A N 0.602 123.181 122.820 -0.401 0.000 3.135 348 A HA 0.205 4.524 4.320 -0.002 0.000 0.253 348 A C 0.939 178.450 177.584 -0.122 0.000 1.638 348 A CA -0.525 51.394 52.037 -0.197 0.000 1.295 348 A CB -1.312 17.632 19.000 -0.094 0.000 1.106 348 A HN 0.071 nan 8.150 nan 0.000 0.648 349 F N 0.627 120.520 119.950 -0.095 0.000 2.147 349 F HA -0.166 4.360 4.527 -0.002 0.000 0.301 349 F C 2.438 178.184 175.800 -0.090 0.000 1.084 349 F CA 2.104 60.016 58.000 -0.147 0.000 1.268 349 F CB -0.690 38.181 39.000 -0.214 0.000 1.009 349 F HN 0.510 nan 8.300 nan 0.000 0.486 350 T N -2.529 112.091 114.554 0.109 0.000 3.296 350 T HA 0.609 4.958 4.350 -0.002 0.000 0.285 350 T C 0.395 175.090 174.700 -0.008 0.000 1.014 350 T CA 0.074 62.188 62.100 0.022 0.000 0.920 350 T CB -0.126 68.712 68.868 -0.050 0.000 1.143 350 T HN 0.580 nan 8.240 nan 0.000 0.522 351 G N 1.181 110.003 108.800 0.036 0.000 2.587 351 G HA2 0.047 4.006 3.960 -0.002 0.000 0.686 351 G HA3 0.047 4.006 3.960 -0.002 0.000 0.686 351 G C -1.069 173.897 174.900 0.110 0.000 1.236 351 G CA -1.059 44.076 45.100 0.058 0.000 0.820 351 G HN 0.539 nan 8.290 nan 0.000 0.645 352 L N 1.465 122.743 121.223 0.092 0.000 2.326 352 L HA 0.599 4.938 4.340 -0.002 0.000 0.278 352 L C 1.664 178.572 176.870 0.063 0.000 1.092 352 L CA 0.155 55.043 54.840 0.080 0.000 0.810 352 L CB 1.049 43.117 42.059 0.015 0.000 1.153 352 L HN 0.977 nan 8.230 nan 0.000 0.439 353 G N 1.507 110.220 108.800 -0.144 0.000 2.582 353 G HA2 0.514 4.473 3.960 -0.002 0.000 0.232 353 G HA3 0.514 4.473 3.960 -0.002 0.000 0.232 353 G C -0.259 174.120 174.900 -0.868 0.000 1.458 353 G CA -0.182 44.457 45.100 -0.768 0.000 1.062 353 G HN 0.762 nan 8.290 nan 0.000 0.566 354 A N 0.436 122.595 122.820 -1.103 0.000 2.498 354 A HA 0.479 4.798 4.320 -0.002 0.000 0.239 354 A C -1.235 176.101 177.584 -0.413 0.000 1.068 354 A CA -0.641 51.010 52.037 -0.644 0.000 0.766 354 A CB 0.429 19.340 19.000 -0.149 0.000 1.003 354 A HN 0.411 nan 8.150 nan 0.000 0.497 355 P HA 0.078 nan 4.420 nan 0.000 0.261 355 P C -0.036 177.172 177.300 -0.154 0.000 1.352 355 P CA 0.434 63.407 63.100 -0.211 0.000 0.891 355 P CB 0.016 31.611 31.700 -0.175 0.000 1.383 356 Y N -1.338 118.957 120.300 -0.008 0.000 2.176 356 Y HA 0.047 4.596 4.550 -0.002 0.000 0.291 356 Y C 0.835 176.849 175.900 0.191 0.000 1.122 356 Y CA 0.348 58.484 58.100 0.059 0.000 1.128 356 Y CB -1.318 37.133 38.460 -0.016 0.000 1.005 356 Y HN -0.102 nan 8.280 nan 0.000 0.509 357 W N 1.516 122.978 121.300 0.270 0.000 6.486 357 W HA -0.224 4.435 4.660 -0.002 0.000 0.411 357 W C -0.462 176.181 176.519 0.207 0.000 1.595 357 W CA 0.558 58.050 57.345 0.246 0.000 1.075 357 W CB -1.213 28.375 29.460 0.213 0.000 2.798 357 W HN 0.099 nan 8.180 nan 0.000 1.534 358 D N 0.284 120.856 120.400 0.287 0.000 2.472 358 D HA 0.273 4.912 4.640 -0.002 0.000 0.234 358 D C 1.195 177.584 176.300 0.148 0.000 1.088 358 D CA 0.417 54.535 54.000 0.195 0.000 0.882 358 D CB 0.769 41.644 40.800 0.125 0.000 1.037 358 D HN 0.028 nan 8.370 nan 0.000 0.520 359 S N 2.708 118.499 115.700 0.152 0.000 2.515 359 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 359 S C 1.163 175.800 174.600 0.063 0.000 0.987 359 S CA 0.370 58.630 58.200 0.100 0.000 0.936 359 S CB 0.113 63.373 63.200 0.100 0.000 0.766 359 S HN 0.358 nan 8.310 nan 0.000 0.528 360 E N 1.790 122.025 120.200 0.058 0.000 2.299 360 E HA 0.326 4.675 4.350 -0.002 0.000 0.193 360 E C 1.048 177.666 176.600 0.031 0.000 0.998 360 E CA 0.517 56.935 56.400 0.031 0.000 0.851 360 E CB -0.417 29.292 29.700 0.015 0.000 0.795 360 E HN 0.699 nan 8.360 nan 0.000 0.492 361 A N 1.856 124.700 122.820 0.040 0.000 2.406 361 A HA 0.332 4.651 4.320 -0.002 0.000 0.243 361 A C 0.469 178.088 177.584 0.058 0.000 1.082 361 A CA 0.000 52.063 52.037 0.044 0.000 0.786 361 A CB 0.536 19.537 19.000 0.002 0.000 1.029 361 A HN -0.086 nan 8.150 nan 0.000 0.495 362 R N -0.220 120.333 120.500 0.088 0.000 2.855 362 R HA 0.488 4.827 4.340 -0.002 0.000 0.266 362 R C 0.299 176.617 176.300 0.030 0.000 1.034 362 R CA -0.182 55.971 56.100 0.088 0.000 0.944 362 R CB 1.193 31.587 30.300 0.158 0.000 1.219 362 R HN 0.995 nan 8.270 nan 0.000 0.474 363 G N 0.167 108.970 108.800 0.004 0.000 2.321 363 G HA2 0.369 4.328 3.960 -0.002 0.000 0.237 363 G HA3 0.369 4.328 3.960 -0.002 0.000 0.237 363 G C -0.574 174.275 174.900 -0.085 0.000 1.282 363 G CA 0.410 45.442 45.100 -0.114 0.000 0.886 363 G HN 0.596 nan 8.290 nan 0.000 0.528 364 A N 1.090 123.827 122.820 -0.137 0.000 2.594 364 A HA 0.836 5.155 4.320 -0.002 0.000 0.291 364 A C -0.974 176.417 177.584 -0.322 0.000 1.105 364 A CA -0.553 51.328 52.037 -0.260 0.000 0.694 364 A CB 1.968 20.824 19.000 -0.240 0.000 1.291 364 A HN 1.313 nan 8.150 nan 0.000 0.410 365 V N 0.040 119.584 119.914 -0.616 0.000 2.925 365 V HA 0.810 4.929 4.120 -0.002 0.000 0.311 365 V C -1.274 174.311 176.094 -0.848 0.000 1.104 365 V CA -0.420 61.620 62.300 -0.433 0.000 0.954 365 V CB 1.652 33.417 31.823 -0.098 0.000 1.022 365 V HN 0.813 nan 8.190 nan 0.000 0.427 366 F N -0.068 119.897 119.950 0.026 0.000 2.662 366 F HA 0.744 5.270 4.527 -0.002 0.000 0.312 366 F C 0.930 176.785 175.800 0.092 0.000 1.113 366 F CA -0.038 57.986 58.000 0.040 0.000 0.951 366 F CB 2.038 41.041 39.000 0.005 0.000 1.344 366 F HN 0.783 nan 8.300 nan 0.000 0.462 367 G N 1.237 110.210 108.800 0.289 0.000 2.160 367 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.251 367 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.251 367 G C -0.465 174.502 174.900 0.113 0.000 1.008 367 G CA -0.288 44.925 45.100 0.190 0.000 0.724 367 G HN 0.517 nan 8.290 nan 0.000 0.514 368 L N 1.403 122.686 121.223 0.099 0.000 2.367 368 L HA 0.585 4.924 4.340 -0.002 0.000 0.275 368 L C 1.140 178.045 176.870 0.058 0.000 1.129 368 L CA 0.410 55.298 54.840 0.080 0.000 0.839 368 L CB 1.019 43.126 42.059 0.080 0.000 1.133 368 L HN 0.449 nan 8.230 nan 0.000 0.453 369 T N -1.022 113.562 114.554 0.050 0.000 2.864 369 T HA 0.375 4.724 4.350 -0.002 0.000 0.289 369 T C 0.563 175.280 174.700 0.028 0.000 1.082 369 T CA -1.021 61.100 62.100 0.035 0.000 1.009 369 T CB 1.537 70.425 68.868 0.033 0.000 1.234 369 T HN 0.639 nan 8.240 nan 0.000 0.526 370 R N 0.034 120.545 120.500 0.018 0.000 2.328 370 R HA 0.231 4.570 4.340 -0.002 0.000 0.207 370 R C 1.649 177.955 176.300 0.011 0.000 1.056 370 R CA 1.351 57.457 56.100 0.011 0.000 1.016 370 R CB -0.822 29.481 30.300 0.005 0.000 0.872 370 R HN 0.718 nan 8.270 nan 0.000 0.471 371 G N -0.290 108.520 108.800 0.016 0.000 3.042 371 G HA2 0.003 3.962 3.960 -0.002 0.000 0.212 371 G HA3 0.003 3.962 3.960 -0.002 0.000 0.212 371 G C -0.266 174.646 174.900 0.020 0.000 1.166 371 G CA -0.223 44.886 45.100 0.014 0.000 0.767 371 G HN 0.301 nan 8.290 nan 0.000 0.546 372 T N 2.021 116.594 114.554 0.031 0.000 2.799 372 T HA 0.393 4.742 4.350 -0.002 0.000 0.296 372 T C 0.847 175.575 174.700 0.046 0.000 0.947 372 T CA 0.252 62.382 62.100 0.050 0.000 1.141 372 T CB 1.054 69.972 68.868 0.084 0.000 0.891 372 T HN 0.337 nan 8.240 nan 0.000 0.533 373 T N 0.397 114.978 114.554 0.046 0.000 2.889 373 T HA 0.428 4.777 4.350 -0.002 0.000 0.278 373 T C 1.414 176.148 174.700 0.057 0.000 0.995 373 T CA -1.039 61.079 62.100 0.030 0.000 0.966 373 T CB 1.399 70.276 68.868 0.015 0.000 1.237 373 T HN 0.448 nan 8.240 nan 0.000 0.591 374 K N 0.137 120.550 120.400 0.021 0.000 2.057 374 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 374 K C 1.912 178.559 176.600 0.079 0.000 1.049 374 K CA 1.648 57.953 56.287 0.029 0.000 0.931 374 K CB -0.269 32.218 32.500 -0.021 0.000 0.714 374 K HN 0.620 nan 8.250 nan 0.000 0.440 375 E N 1.413 121.637 120.200 0.041 0.000 2.038 375 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 375 E C 1.792 178.414 176.600 0.035 0.000 1.000 375 E CA 1.784 58.200 56.400 0.027 0.000 0.803 375 E CB -0.296 29.407 29.700 0.006 0.000 0.750 375 E HN 0.366 nan 8.360 nan 0.000 0.448 376 D N -0.558 119.867 120.400 0.042 0.000 2.182 376 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 376 D C 1.781 178.105 176.300 0.040 0.000 0.986 376 D CA 0.791 54.805 54.000 0.024 0.000 0.847 376 D CB -0.220 40.599 40.800 0.033 0.000 0.942 376 D HN 0.132 nan 8.370 nan 0.000 0.467 377 F N 1.202 121.136 119.950 -0.026 0.000 2.128 377 F HA -0.165 4.361 4.527 -0.002 0.000 0.295 377 F C 2.356 178.157 175.800 0.001 0.000 1.100 377 F CA 0.745 58.741 58.000 -0.007 0.000 1.260 377 F CB -0.187 38.808 39.000 -0.008 0.000 1.009 377 F HN -0.248 nan 8.300 nan 0.000 0.476 378 V N 0.881 120.907 119.914 0.187 0.000 2.287 378 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 378 V C 2.633 178.715 176.094 -0.020 0.000 1.053 378 V CA 2.122 64.478 62.300 0.093 0.000 1.027 378 V CB -0.812 31.047 31.823 0.062 0.000 0.646 378 V HN 0.276 nan 8.190 nan 0.000 0.447 379 R N 0.274 120.742 120.500 -0.055 0.000 2.096 379 R HA -0.210 4.129 4.340 -0.002 0.000 0.240 379 R C 2.285 178.478 176.300 -0.179 0.000 1.139 379 R CA 2.003 58.026 56.100 -0.130 0.000 0.952 379 R CB -0.644 29.581 30.300 -0.124 0.000 0.854 379 R HN 0.527 nan 8.270 nan 0.000 0.436 380 A N -0.423 122.293 122.820 -0.173 0.000 2.015 380 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 380 A C 2.157 179.675 177.584 -0.110 0.000 1.163 380 A CA 1.803 53.738 52.037 -0.170 0.000 0.646 380 A CB -0.481 18.371 19.000 -0.247 0.000 0.806 380 A HN 0.419 nan 8.150 nan 0.000 0.448 381 T N 0.525 115.004 114.554 -0.125 0.000 2.701 381 T HA -0.051 4.298 4.350 -0.002 0.000 0.263 381 T C 1.837 176.529 174.700 -0.013 0.000 1.040 381 T CA 1.368 63.451 62.100 -0.029 0.000 1.147 381 T CB -0.383 68.522 68.868 0.061 0.000 0.865 381 T HN 0.361 nan 8.240 nan 0.000 0.426 382 L N 0.984 122.172 121.223 -0.058 0.000 2.042 382 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 382 L C 2.895 179.672 176.870 -0.156 0.000 1.076 382 L CA 1.453 56.236 54.840 -0.096 0.000 0.749 382 L CB -0.692 41.285 42.059 -0.137 0.000 0.893 382 L HN 0.345 nan 8.230 nan 0.000 0.432 383 Q N -0.271 119.384 119.800 -0.242 0.000 2.291 383 Q HA -0.154 4.185 4.340 -0.002 0.000 0.206 383 Q C 2.408 178.351 176.000 -0.096 0.000 0.976 383 Q CA 1.105 56.691 55.803 -0.361 0.000 0.875 383 Q CB -0.289 28.061 28.738 -0.647 0.000 0.927 383 Q HN 0.556 nan 8.270 nan 0.000 0.450 384 A N 0.941 123.787 122.820 0.042 0.000 1.927 384 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 384 A C 2.305 179.838 177.584 -0.084 0.000 1.185 384 A CA 1.805 53.883 52.037 0.068 0.000 0.639 384 A CB -1.049 18.056 19.000 0.174 0.000 0.820 384 A HN 0.313 nan 8.150 nan 0.000 0.451 385 V N -0.443 119.453 119.914 -0.031 0.000 2.407 385 V HA -0.136 3.983 4.120 -0.002 0.000 0.248 385 V C 2.714 178.802 176.094 -0.010 0.000 1.055 385 V CA 2.355 64.657 62.300 0.003 0.000 1.049 385 V CB -0.735 31.142 31.823 0.090 0.000 0.662 385 V HN 0.629 nan 8.190 nan 0.000 0.455 386 A N -1.394 121.390 122.820 -0.060 0.000 1.930 386 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 386 A C 1.994 179.474 177.584 -0.175 0.000 1.175 386 A CA 1.850 53.842 52.037 -0.075 0.000 0.627 386 A CB -0.774 18.213 19.000 -0.021 0.000 0.815 386 A HN 0.647 nan 8.150 nan 0.000 0.443 387 Y N -0.382 119.734 120.300 -0.307 0.000 2.114 387 Y HA -0.210 4.339 4.550 -0.002 0.000 0.284 387 Y C 2.683 178.300 175.900 -0.472 0.000 1.143 387 Y CA 1.854 59.580 58.100 -0.623 0.000 1.135 387 Y CB -0.655 36.782 38.460 -1.704 0.000 0.980 387 Y HN 0.406 nan 8.280 nan 0.000 0.499 388 Q N -0.525 119.136 119.800 -0.233 0.000 2.224 388 Q HA -0.151 4.188 4.340 -0.002 0.000 0.203 388 Q C 2.224 178.238 176.000 0.024 0.000 0.970 388 Q CA 1.319 57.171 55.803 0.081 0.000 0.865 388 Q CB -0.064 28.774 28.738 0.166 0.000 0.922 388 Q HN 0.382 nan 8.270 nan 0.000 0.445 389 S N 0.484 116.166 115.700 -0.029 0.000 2.382 389 S HA -0.161 4.308 4.470 -0.002 0.000 0.228 389 S C 1.668 176.255 174.600 -0.022 0.000 1.027 389 S CA 1.347 59.525 58.200 -0.036 0.000 0.991 389 S CB -0.108 63.081 63.200 -0.018 0.000 0.823 389 S HN 0.344 nan 8.310 nan 0.000 0.469 390 K N 1.182 121.573 120.400 -0.015 0.000 2.057 390 K HA -0.137 4.182 4.320 -0.002 0.000 0.206 390 K C 1.321 177.950 176.600 0.048 0.000 1.050 390 K CA 1.614 57.882 56.287 -0.032 0.000 0.935 390 K CB -0.121 32.321 32.500 -0.097 0.000 0.715 390 K HN 0.165 nan 8.250 nan 0.000 0.439 391 D N 0.405 120.906 120.400 0.167 0.000 2.123 391 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 391 D C 2.007 178.326 176.300 0.030 0.000 0.992 391 D CA 1.223 55.328 54.000 0.175 0.000 0.833 391 D CB -0.225 40.700 40.800 0.208 0.000 0.954 391 D HN 0.077 nan 8.370 nan 0.000 0.455 392 V N 1.386 121.299 119.914 -0.003 0.000 2.261 392 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 392 V C 2.605 178.700 176.094 0.001 0.000 1.047 392 V CA 1.128 63.416 62.300 -0.019 0.000 1.015 392 V CB -0.349 31.453 31.823 -0.035 0.000 0.642 392 V HN 0.158 nan 8.190 nan 0.000 0.446 393 I N 0.017 120.583 120.570 -0.007 0.000 2.179 393 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 393 I C 2.323 178.437 176.117 -0.005 0.000 1.088 393 I CA 1.650 62.945 61.300 -0.009 0.000 1.357 393 I CB -0.506 37.478 38.000 -0.026 0.000 1.051 393 I HN 0.322 nan 8.210 nan 0.000 0.409 394 D N 0.405 120.801 120.400 -0.007 0.000 2.149 394 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 394 D C 2.180 178.491 176.300 0.019 0.000 0.990 394 D CA 1.489 55.490 54.000 0.002 0.000 0.839 394 D CB -0.203 40.609 40.800 0.019 0.000 0.948 394 D HN 0.278 nan 8.370 nan 0.000 0.460 395 T N 0.344 114.912 114.554 0.023 0.000 2.821 395 T HA -0.061 4.288 4.350 -0.002 0.000 0.267 395 T C 2.111 176.832 174.700 0.035 0.000 1.046 395 T CA 0.702 62.819 62.100 0.028 0.000 1.139 395 T CB -0.002 68.879 68.868 0.022 0.000 0.871 395 T HN 0.151 nan 8.240 nan 0.000 0.454 396 M N 0.642 120.262 119.600 0.032 0.000 2.077 396 M HA -0.084 4.395 4.480 -0.002 0.000 0.261 396 M C 2.367 178.684 176.300 0.029 0.000 1.070 396 M CA 1.701 57.023 55.300 0.037 0.000 1.125 396 M CB -0.323 32.298 32.600 0.036 0.000 1.339 396 M HN 0.126 nan 8.290 nan 0.000 0.409 397 K N 0.409 120.820 120.400 0.018 0.000 2.015 397 K HA -0.259 4.060 4.320 -0.002 0.000 0.216 397 K C 2.010 178.621 176.600 0.017 0.000 1.052 397 K CA 1.872 58.167 56.287 0.013 0.000 0.937 397 K CB -0.448 32.054 32.500 0.003 0.000 0.719 397 K HN 0.264 nan 8.250 nan 0.000 0.446 398 K N 1.095 121.507 120.400 0.020 0.000 2.020 398 K HA -0.246 4.073 4.320 -0.002 0.000 0.212 398 K C 1.632 178.246 176.600 0.024 0.000 1.050 398 K CA 2.229 58.529 56.287 0.022 0.000 0.929 398 K CB -0.140 32.376 32.500 0.026 0.000 0.714 398 K HN 0.052 nan 8.250 nan 0.000 0.443 399 D N 0.107 120.525 120.400 0.030 0.000 2.104 399 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 399 D C 2.085 178.403 176.300 0.029 0.000 0.994 399 D CA 1.467 55.487 54.000 0.033 0.000 0.830 399 D CB -0.184 40.644 40.800 0.045 0.000 0.959 399 D HN 0.226 nan 8.370 nan 0.000 0.452 400 S N -1.294 114.424 115.700 0.030 0.000 2.325 400 S HA 0.180 4.649 4.470 -0.002 0.000 0.214 400 S C 1.829 176.440 174.600 0.020 0.000 1.031 400 S CA 1.385 59.601 58.200 0.026 0.000 0.972 400 S CB 0.167 63.385 63.200 0.030 0.000 0.908 400 S HN 0.482 nan 8.310 nan 0.000 0.453 401 G N 0.561 109.372 108.800 0.018 0.000 2.218 401 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 401 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 401 G C 0.217 175.125 174.900 0.012 0.000 0.994 401 G CA -0.181 44.927 45.100 0.013 0.000 0.637 401 G HN 0.454 nan 8.290 nan 0.000 0.505 402 I N 2.987 123.567 120.570 0.015 0.000 2.352 402 I HA 0.132 4.301 4.170 -0.002 0.000 0.303 402 I C 0.605 176.729 176.117 0.011 0.000 1.194 402 I CA -0.476 60.833 61.300 0.015 0.000 1.518 402 I CB 0.060 38.072 38.000 0.021 0.000 1.489 402 I HN 0.155 nan 8.210 nan 0.000 0.702 403 D N 6.430 126.834 120.400 0.007 0.000 2.658 403 D HA -0.062 4.577 4.640 -0.002 0.000 0.230 403 D C -0.020 176.280 176.300 0.001 0.000 1.118 403 D CA 0.574 54.575 54.000 0.002 0.000 0.848 403 D CB 0.855 41.654 40.800 -0.001 0.000 1.160 403 D HN 0.360 nan 8.370 nan 0.000 0.497 404 I N 7.107 127.675 120.570 -0.003 0.000 2.291 404 I HA 0.123 4.292 4.170 -0.002 0.000 0.290 404 I C -1.143 174.968 176.117 -0.009 0.000 1.050 404 I CA -1.442 59.856 61.300 -0.004 0.000 1.245 404 I CB 1.540 39.537 38.000 -0.005 0.000 1.405 404 I HN 0.339 nan 8.210 nan 0.000 0.478 405 P HA 0.152 nan 4.420 nan 0.000 0.257 405 P C -0.230 177.066 177.300 -0.006 0.000 1.241 405 P CA 0.244 63.339 63.100 -0.009 0.000 0.816 405 P CB 0.964 32.660 31.700 -0.007 0.000 1.150 406 L N -0.000 121.221 121.223 -0.004 0.000 2.505 406 L HA 0.591 4.930 4.340 -0.002 0.000 0.259 406 L C -2.079 174.793 176.870 0.005 0.000 0.952 406 L CA -1.145 53.696 54.840 0.002 0.000 0.840 406 L CB 2.321 44.380 42.059 0.000 0.000 1.358 406 L HN -0.231 nan 8.230 nan 0.000 0.409 407 L N 3.681 124.913 121.223 0.015 0.000 2.381 407 L HA 0.610 4.949 4.340 -0.002 0.000 0.274 407 L C -1.046 175.846 176.870 0.037 0.000 0.988 407 L CA -0.197 54.655 54.840 0.019 0.000 0.824 407 L CB 1.576 43.647 42.059 0.020 0.000 1.263 407 L HN 0.607 nan 8.230 nan 0.000 0.410 408 K N 4.272 124.686 120.400 0.023 0.000 2.174 408 K HA 0.713 5.032 4.320 -0.002 0.000 0.275 408 K C -0.919 175.713 176.600 0.053 0.000 1.015 408 K CA -0.658 55.648 56.287 0.032 0.000 0.933 408 K CB 1.920 34.417 32.500 -0.004 0.000 1.025 408 K HN 0.554 nan 8.250 nan 0.000 0.463 409 V N -1.014 118.958 119.914 0.096 0.000 3.007 409 V HA 0.680 4.799 4.120 -0.002 0.000 0.311 409 V C -1.327 174.858 176.094 0.152 0.000 1.120 409 V CA -0.875 61.514 62.300 0.148 0.000 0.980 409 V CB 1.930 33.923 31.823 0.284 0.000 1.033 409 V HN 1.009 nan 8.190 nan 0.000 0.429 410 D N 0.450 120.952 120.400 0.170 0.000 2.692 410 D HA 0.832 5.471 4.640 -0.002 0.000 0.303 410 D C -0.103 176.317 176.300 0.201 0.000 1.278 410 D CA 0.036 54.128 54.000 0.154 0.000 0.852 410 D CB 1.276 42.131 40.800 0.092 0.000 1.375 410 D HN 2.102 nan 8.370 nan 0.000 0.453 411 G N -2.092 106.807 108.800 0.165 0.000 2.587 411 G HA2 0.413 4.372 3.960 -0.002 0.000 0.686 411 G HA3 0.413 4.372 3.960 -0.002 0.000 0.686 411 G C 0.744 175.742 174.900 0.164 0.000 1.236 411 G CA 0.091 45.298 45.100 0.177 0.000 0.820 411 G HN 1.245 nan 8.290 nan 0.000 0.645 412 G N 0.415 109.301 108.800 0.143 0.000 2.599 412 G HA2 0.118 4.077 3.960 -0.002 0.000 0.219 412 G HA3 0.118 4.077 3.960 -0.002 0.000 0.219 412 G C 2.229 177.178 174.900 0.081 0.000 1.193 412 G CA 3.243 48.407 45.100 0.106 0.000 0.778 412 G HN 2.182 nan 8.290 nan 0.000 0.589 413 A N 0.927 123.802 122.820 0.091 0.000 2.024 413 A HA 0.253 4.572 4.320 -0.002 0.000 0.220 413 A C 2.736 180.249 177.584 -0.118 0.000 1.164 413 A CA 2.141 54.170 52.037 -0.012 0.000 0.643 413 A CB -0.649 18.338 19.000 -0.022 0.000 0.806 413 A HN 1.032 nan 8.150 nan 0.000 0.451 414 A N 0.756 123.559 122.820 -0.028 0.000 2.125 414 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 414 A C 1.886 179.450 177.584 -0.033 0.000 1.156 414 A CA 1.582 53.584 52.037 -0.058 0.000 0.671 414 A CB -0.557 18.530 19.000 0.144 0.000 0.794 414 A HN 0.755 nan 8.150 nan 0.000 0.459 415 K N -0.083 120.316 120.400 -0.001 0.000 2.551 415 K HA 0.002 4.321 4.320 -0.002 0.000 0.192 415 K C 0.213 176.809 176.600 -0.006 0.000 1.027 415 K CA 0.486 56.786 56.287 0.022 0.000 1.059 415 K CB -0.488 32.034 32.500 0.036 0.000 0.831 415 K HN 0.484 nan 8.250 nan 0.000 0.508 416 N N 1.473 120.130 118.700 -0.072 0.000 2.589 416 N HA 0.012 4.751 4.740 -0.002 0.000 0.232 416 N C -0.408 175.019 175.510 -0.138 0.000 1.015 416 N CA -0.435 52.560 53.050 -0.091 0.000 0.931 416 N CB 0.918 39.331 38.487 -0.124 0.000 1.150 416 N HN 0.025 nan 8.380 nan 0.000 0.512 417 D N 3.252 123.624 120.400 -0.045 0.000 2.106 417 D HA -0.223 4.416 4.640 -0.002 0.000 0.191 417 D C 1.858 178.079 176.300 -0.132 0.000 0.997 417 D CA 1.264 55.255 54.000 -0.015 0.000 0.834 417 D CB 0.022 40.925 40.800 0.171 0.000 0.956 417 D HN 0.560 nan 8.370 nan 0.000 0.448 418 L N -0.046 121.135 121.223 -0.070 0.000 2.043 418 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 418 L C 2.433 179.229 176.870 -0.124 0.000 1.075 418 L CA 0.683 55.481 54.840 -0.070 0.000 0.752 418 L CB -0.354 41.670 42.059 -0.059 0.000 0.891 418 L HN 0.101 nan 8.230 nan 0.000 0.432 419 L N -1.070 120.038 121.223 -0.191 0.000 2.093 419 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 419 L C 2.420 179.119 176.870 -0.286 0.000 1.085 419 L CA 1.711 56.413 54.840 -0.230 0.000 0.755 419 L CB -0.363 41.528 42.059 -0.281 0.000 0.904 419 L HN 0.158 nan 8.230 nan 0.000 0.435 420 M N -1.152 118.166 119.600 -0.471 0.000 2.175 420 M HA -0.156 4.323 4.480 -0.002 0.000 0.264 420 M C 2.283 178.225 176.300 -0.597 0.000 1.063 420 M CA 1.356 56.248 55.300 -0.680 0.000 1.119 420 M CB -1.130 30.749 32.600 -1.202 0.000 1.377 420 M HN 0.363 nan 8.290 nan 0.000 0.415 421 Q N 0.199 119.713 119.800 -0.477 0.000 2.124 421 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 421 Q C 1.847 177.799 176.000 -0.080 0.000 0.977 421 Q CA 1.669 57.383 55.803 -0.149 0.000 0.850 421 Q CB -0.554 28.194 28.738 0.016 0.000 0.901 421 Q HN 0.423 nan 8.270 nan 0.000 0.429 422 F N 0.391 120.212 119.950 -0.215 0.000 2.113 422 F HA -0.168 4.358 4.527 -0.002 0.000 0.297 422 F C 2.251 177.915 175.800 -0.227 0.000 1.103 422 F CA 1.836 59.713 58.000 -0.205 0.000 1.248 422 F CB -0.437 38.421 39.000 -0.237 0.000 0.999 422 F HN 0.178 nan 8.300 nan 0.000 0.475 423 Q N 0.960 120.689 119.800 -0.119 0.000 2.077 423 Q HA -0.195 4.144 4.340 -0.002 0.000 0.206 423 Q C 2.168 178.046 176.000 -0.204 0.000 0.989 423 Q CA 2.443 58.143 55.803 -0.172 0.000 0.853 423 Q CB -0.867 27.793 28.738 -0.130 0.000 0.907 423 Q HN 0.456 nan 8.270 nan 0.000 0.418 424 A N 0.225 122.948 122.820 -0.162 0.000 1.898 424 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 424 A C 1.871 179.367 177.584 -0.146 0.000 1.181 424 A CA 1.639 53.616 52.037 -0.100 0.000 0.620 424 A CB -0.696 18.305 19.000 0.002 0.000 0.819 424 A HN 0.476 nan 8.150 nan 0.000 0.442 425 D N 0.135 120.413 120.400 -0.202 0.000 2.097 425 D HA -0.133 4.506 4.640 -0.002 0.000 0.195 425 D C 1.913 178.028 176.300 -0.307 0.000 0.989 425 D CA 1.065 54.928 54.000 -0.228 0.000 0.827 425 D CB -0.284 40.367 40.800 -0.249 0.000 0.966 425 D HN 0.284 nan 8.370 nan 0.000 0.456 426 I N 0.932 121.204 120.570 -0.496 0.000 2.226 426 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 426 I C 2.542 178.472 176.117 -0.312 0.000 1.100 426 I CA 0.787 61.803 61.300 -0.473 0.000 1.374 426 I CB -0.834 36.742 38.000 -0.705 0.000 1.057 426 I HN 0.049 nan 8.210 nan 0.000 0.413 427 L N -0.051 121.017 121.223 -0.259 0.000 2.141 427 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 427 L C 0.771 177.550 176.870 -0.151 0.000 1.094 427 L CA 0.997 55.723 54.840 -0.190 0.000 0.763 427 L CB -0.370 41.609 42.059 -0.132 0.000 0.908 427 L HN 0.293 nan 8.230 nan 0.000 0.437 428 D N 0.113 120.431 120.400 -0.137 0.000 2.746 428 D HA -0.208 4.431 4.640 -0.002 0.000 0.236 428 D C -0.349 175.910 176.300 -0.068 0.000 1.129 428 D CA 0.852 54.794 54.000 -0.097 0.000 0.691 428 D CB -0.968 39.775 40.800 -0.095 0.000 1.077 428 D HN 0.479 nan 8.370 nan 0.000 0.432 429 I N -3.212 117.323 120.570 -0.059 0.000 3.006 429 I HA 0.593 4.762 4.170 -0.002 0.000 0.306 429 I C -0.636 175.473 176.117 -0.013 0.000 1.250 429 I CA -1.120 60.159 61.300 -0.034 0.000 0.996 429 I CB 1.853 39.832 38.000 -0.035 0.000 1.261 429 I HN -0.269 nan 8.210 nan 0.000 0.442 430 D N 2.835 123.237 120.400 0.003 0.000 2.382 430 D HA 0.486 5.125 4.640 -0.002 0.000 0.240 430 D C -0.733 175.597 176.300 0.050 0.000 1.146 430 D CA 0.359 54.377 54.000 0.030 0.000 0.897 430 D CB 1.617 42.429 40.800 0.021 0.000 1.197 430 D HN 0.377 nan 8.370 nan 0.000 0.432 431 V N 2.002 121.980 119.914 0.108 0.000 2.525 431 V HA 0.300 4.419 4.120 -0.002 0.000 0.299 431 V C -0.644 175.585 176.094 0.225 0.000 1.034 431 V CA -0.737 61.649 62.300 0.143 0.000 0.863 431 V CB 1.672 33.571 31.823 0.126 0.000 0.999 431 V HN 0.428 nan 8.190 nan 0.000 0.423 432 Q N 3.977 123.873 119.800 0.160 0.000 2.339 432 Q HA 0.481 4.820 4.340 -0.002 0.000 0.268 432 Q C -0.280 175.813 176.000 0.154 0.000 1.027 432 Q CA -0.708 55.179 55.803 0.141 0.000 0.759 432 Q CB 1.607 30.378 28.738 0.055 0.000 1.244 432 Q HN 0.756 nan 8.270 nan 0.000 0.464 433 R N 2.286 122.918 120.500 0.220 0.000 2.491 433 R HA 0.431 4.770 4.340 -0.002 0.000 0.283 433 R C -0.511 175.854 176.300 0.109 0.000 1.072 433 R CA 0.157 56.373 56.100 0.193 0.000 1.048 433 R CB 0.717 31.185 30.300 0.280 0.000 0.983 433 R HN 0.668 nan 8.270 nan 0.000 0.450 434 A N 3.433 126.306 122.820 0.088 0.000 2.466 434 A HA 0.292 4.611 4.320 -0.002 0.000 0.238 434 A C 1.110 178.728 177.584 0.057 0.000 1.074 434 A CA 0.452 52.522 52.037 0.055 0.000 0.774 434 A CB 0.323 19.351 19.000 0.046 0.000 1.015 434 A HN 1.033 nan 8.150 nan 0.000 0.498 435 A N 1.580 124.425 122.820 0.042 0.000 1.841 435 A HA -0.061 4.258 4.320 -0.002 0.000 0.214 435 A C 1.378 178.999 177.584 0.061 0.000 1.195 435 A CA 1.313 53.377 52.037 0.045 0.000 0.611 435 A CB -0.537 18.485 19.000 0.037 0.000 0.835 435 A HN 0.861 nan 8.150 nan 0.000 0.443 436 N N 0.923 119.663 118.700 0.066 0.000 2.452 436 N HA 0.169 4.908 4.740 -0.002 0.000 0.266 436 N C 0.876 176.437 175.510 0.085 0.000 1.175 436 N CA 0.012 53.114 53.050 0.088 0.000 0.945 436 N CB 0.771 39.315 38.487 0.096 0.000 1.063 436 N HN 0.343 nan 8.380 nan 0.000 0.472 437 L N 2.950 124.227 121.223 0.090 0.000 1.989 437 L HA -0.143 4.196 4.340 -0.002 0.000 0.211 437 L C 0.675 177.601 176.870 0.094 0.000 1.071 437 L CA 1.359 56.251 54.840 0.087 0.000 0.749 437 L CB -0.293 41.813 42.059 0.078 0.000 0.890 437 L HN 0.541 nan 8.230 nan 0.000 0.431 438 E N 0.202 120.467 120.200 0.108 0.000 1.892 438 E HA -0.001 4.348 4.350 -0.002 0.000 0.271 438 E C 1.106 177.777 176.600 0.117 0.000 1.146 438 E CA 0.136 56.607 56.400 0.119 0.000 1.096 438 E CB 0.330 30.110 29.700 0.133 0.000 1.155 438 E HN 0.303 nan 8.360 nan 0.000 0.458 439 T N -1.720 112.877 114.554 0.071 0.000 3.067 439 T HA -0.088 4.261 4.350 -0.002 0.000 0.261 439 T C 1.691 176.390 174.700 -0.001 0.000 1.110 439 T CA 0.862 62.970 62.100 0.015 0.000 1.113 439 T CB 0.107 68.983 68.868 0.012 0.000 0.917 439 T HN 0.135 nan 8.240 nan 0.000 0.499 440 T N 2.001 116.582 114.554 0.044 0.000 2.770 440 T HA 0.194 4.543 4.350 -0.002 0.000 0.263 440 T C 2.437 177.163 174.700 0.043 0.000 1.039 440 T CA 1.170 63.297 62.100 0.044 0.000 1.142 440 T CB -0.757 68.151 68.868 0.065 0.000 0.868 440 T HN 0.581 nan 8.240 nan 0.000 0.435 441 A N 1.062 123.939 122.820 0.096 0.000 2.015 441 A HA 0.041 4.360 4.320 -0.002 0.000 0.219 441 A C 2.187 179.807 177.584 0.060 0.000 1.163 441 A CA 0.928 53.061 52.037 0.160 0.000 0.646 441 A CB -0.681 18.486 19.000 0.279 0.000 0.806 441 A HN 0.362 nan 8.150 nan 0.000 0.448 442 L N 0.068 121.205 121.223 -0.145 0.000 2.056 442 L HA -0.011 4.328 4.340 -0.002 0.000 0.207 442 L C 2.449 178.877 176.870 -0.736 0.000 1.078 442 L CA 2.132 56.535 54.840 -0.727 0.000 0.749 442 L CB -1.151 40.490 42.059 -0.696 0.000 0.901 442 L HN 0.317 nan 8.230 nan 0.000 0.433 443 G N -1.221 107.390 108.800 -0.315 0.000 2.418 443 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 443 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 443 G C 1.617 176.525 174.900 0.014 0.000 1.158 443 G CA 0.840 45.928 45.100 -0.020 0.000 0.771 443 G HN 0.604 nan 8.290 nan 0.000 0.545 444 A N 1.103 123.912 122.820 -0.019 0.000 1.902 444 A HA 0.257 4.576 4.320 -0.002 0.000 0.217 444 A C 2.805 180.419 177.584 0.051 0.000 1.181 444 A CA 2.289 54.339 52.037 0.021 0.000 0.623 444 A CB -0.732 18.298 19.000 0.050 0.000 0.818 444 A HN 0.766 nan 8.150 nan 0.000 0.443 445 A N -1.201 121.622 122.820 0.006 0.000 1.873 445 A HA -0.007 4.312 4.320 -0.002 0.000 0.215 445 A C 2.092 179.877 177.584 0.335 0.000 1.186 445 A CA 1.490 53.587 52.037 0.100 0.000 0.616 445 A CB -0.788 18.163 19.000 -0.080 0.000 0.823 445 A HN 0.505 nan 8.150 nan 0.000 0.442 446 Y N 0.266 120.659 120.300 0.155 0.000 2.053 446 Y HA -0.209 4.340 4.550 -0.002 0.000 0.277 446 Y C 2.339 178.401 175.900 0.270 0.000 1.159 446 Y CA 1.087 59.305 58.100 0.197 0.000 1.125 446 Y CB -1.307 37.249 38.460 0.160 0.000 0.969 446 Y HN 0.193 nan 8.280 nan 0.000 0.492 447 L N -0.649 120.734 121.223 0.266 0.000 2.043 447 L HA -0.299 4.040 4.340 -0.002 0.000 0.212 447 L C 2.642 179.568 176.870 0.092 0.000 1.075 447 L CA 1.500 56.340 54.840 0.001 0.000 0.752 447 L CB -0.950 40.975 42.059 -0.223 0.000 0.891 447 L HN 0.208 nan 8.230 nan 0.000 0.432 448 A N 0.056 122.955 122.820 0.131 0.000 1.898 448 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 448 A C 2.426 180.082 177.584 0.121 0.000 1.181 448 A CA 1.530 53.622 52.037 0.091 0.000 0.620 448 A CB -1.216 17.824 19.000 0.068 0.000 0.819 448 A HN 0.435 nan 8.150 nan 0.000 0.442 449 G N 0.042 109.007 108.800 0.275 0.000 2.421 449 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 449 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 449 G C 1.554 176.653 174.900 0.331 0.000 1.171 449 G CA 1.047 46.326 45.100 0.298 0.000 0.775 449 G HN 0.415 nan 8.290 nan 0.000 0.543 450 L N 0.723 122.185 121.223 0.397 0.000 2.043 450 L HA -0.185 4.154 4.340 -0.002 0.000 0.212 450 L C 3.425 180.371 176.870 0.126 0.000 1.075 450 L CA 1.230 56.221 54.840 0.252 0.000 0.752 450 L CB -0.430 41.747 42.059 0.196 0.000 0.891 450 L HN 0.341 nan 8.230 nan 0.000 0.432 451 A N -0.009 122.857 122.820 0.077 0.000 1.855 451 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 451 A C 2.084 179.670 177.584 0.004 0.000 1.191 451 A CA 1.854 53.893 52.037 0.004 0.000 0.613 451 A CB -0.860 18.102 19.000 -0.063 0.000 0.829 451 A HN 0.332 nan 8.150 nan 0.000 0.442 452 V N -3.175 116.749 119.914 0.016 0.000 3.573 452 V HA 0.469 4.588 4.120 -0.002 0.000 0.270 452 V C 1.329 177.449 176.094 0.043 0.000 1.221 452 V CA 0.682 62.991 62.300 0.015 0.000 1.163 452 V CB -1.044 30.779 31.823 -0.000 0.000 0.847 452 V HN 1.621 nan 8.190 nan 0.000 0.468 453 G N -0.299 108.540 108.800 0.066 0.000 2.147 453 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.244 453 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.244 453 G C 0.265 175.186 174.900 0.036 0.000 1.005 453 G CA 0.451 45.586 45.100 0.058 0.000 0.713 453 G HN 0.556 nan 8.290 nan 0.000 0.515 454 F N -0.066 119.773 119.950 -0.185 0.000 2.216 454 F HA 0.255 4.781 4.527 -0.002 0.000 0.300 454 F C 1.129 176.591 175.800 -0.564 0.000 1.085 454 F CA 1.082 58.803 58.000 -0.465 0.000 1.326 454 F CB 0.146 38.693 39.000 -0.755 0.000 1.027 454 F HN 0.302 nan 8.300 nan 0.000 0.497 455 W N 0.785 122.150 121.300 0.108 0.000 2.785 455 W HA 0.256 4.915 4.660 -0.002 0.000 0.333 455 W C 1.125 177.636 176.519 -0.014 0.000 1.062 455 W CA -1.299 56.046 57.345 0.001 0.000 1.233 455 W CB 1.232 30.703 29.460 0.018 0.000 1.413 455 W HN -0.253 nan 8.180 nan 0.000 0.489 456 K N 0.979 121.476 120.400 0.161 0.000 2.001 456 K HA -0.228 4.091 4.320 -0.002 0.000 0.214 456 K C 0.073 176.714 176.600 0.068 0.000 1.050 456 K CA 2.432 58.765 56.287 0.077 0.000 0.934 456 K CB 0.190 32.712 32.500 0.037 0.000 0.718 456 K HN 0.603 nan 8.250 nan 0.000 0.443 457 D N -3.210 117.219 120.400 0.049 0.000 2.879 457 D HA -0.024 4.615 4.640 -0.002 0.000 0.346 457 D C 0.519 176.754 176.300 -0.109 0.000 1.390 457 D CA -0.684 53.309 54.000 -0.011 0.000 0.838 457 D CB -0.057 40.727 40.800 -0.025 0.000 1.416 457 D HN -0.104 nan 8.370 nan 0.000 0.493 458 L N 0.684 121.790 121.223 -0.196 0.000 1.997 458 L HA -0.135 4.204 4.340 -0.002 0.000 0.216 458 L C 1.463 178.144 176.870 -0.314 0.000 1.074 458 L CA 2.326 56.929 54.840 -0.394 0.000 0.763 458 L CB -1.354 40.398 42.059 -0.512 0.000 0.890 458 L HN 0.545 nan 8.230 nan 0.000 0.434 459 D N -1.087 119.196 120.400 -0.195 0.000 2.158 459 D HA -0.212 4.427 4.640 -0.002 0.000 0.197 459 D C 2.174 178.396 176.300 -0.129 0.000 0.995 459 D CA 1.211 55.132 54.000 -0.132 0.000 0.846 459 D CB -0.104 40.647 40.800 -0.081 0.000 0.941 459 D HN 0.410 nan 8.370 nan 0.000 0.456 460 E N -0.123 120.005 120.200 -0.121 0.000 2.204 460 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 460 E C 2.051 178.521 176.600 -0.216 0.000 0.990 460 E CA 0.502 56.841 56.400 -0.102 0.000 0.821 460 E CB 0.016 29.707 29.700 -0.015 0.000 0.750 460 E HN 0.367 nan 8.360 nan 0.000 0.477 461 L N 0.281 121.299 121.223 -0.341 0.000 2.044 461 L HA -0.147 4.192 4.340 -0.002 0.000 0.205 461 L C 2.407 179.083 176.870 -0.323 0.000 1.075 461 L CA 1.021 55.537 54.840 -0.539 0.000 0.747 461 L CB -0.339 41.301 42.059 -0.698 0.000 0.903 461 L HN -0.028 nan 8.230 nan 0.000 0.435 462 K N -0.032 120.256 120.400 -0.187 0.000 2.281 462 K HA -0.119 4.200 4.320 -0.002 0.000 0.203 462 K C 2.199 178.743 176.600 -0.093 0.000 1.046 462 K CA 1.299 57.531 56.287 -0.092 0.000 0.938 462 K CB -0.153 32.321 32.500 -0.044 0.000 0.737 462 K HN 0.251 nan 8.250 nan 0.000 0.458 463 S N 1.848 117.483 115.700 -0.110 0.000 2.344 463 S HA -0.143 4.326 4.470 -0.002 0.000 0.217 463 S C 1.885 176.446 174.600 -0.066 0.000 1.033 463 S CA 1.495 59.650 58.200 -0.074 0.000 1.017 463 S CB -0.250 62.911 63.200 -0.065 0.000 0.941 463 S HN 0.302 nan 8.310 nan 0.000 0.430 464 M N 1.758 121.300 119.600 -0.096 0.000 2.530 464 M HA 0.023 4.502 4.480 -0.002 0.000 0.261 464 M C 0.924 177.200 176.300 -0.040 0.000 1.067 464 M CA 0.291 55.555 55.300 -0.060 0.000 1.071 464 M CB -1.020 31.523 32.600 -0.094 0.000 1.405 464 M HN 0.210 nan 8.290 nan 0.000 0.478 465 A N 1.637 124.421 122.820 -0.059 0.000 2.584 465 A HA -0.044 4.275 4.320 -0.002 0.000 0.239 465 A C 0.947 178.519 177.584 -0.019 0.000 1.043 465 A CA 0.500 52.512 52.037 -0.041 0.000 0.756 465 A CB 0.135 19.105 19.000 -0.051 0.000 0.963 465 A HN 0.550 nan 8.150 nan 0.000 0.511 466 E N 0.722 120.917 120.200 -0.008 0.000 2.378 466 E HA 0.113 4.462 4.350 -0.002 0.000 0.200 466 E C -0.354 176.242 176.600 -0.006 0.000 0.882 466 E CA 0.398 56.798 56.400 -0.000 0.000 1.061 466 E CB 0.177 29.887 29.700 0.016 0.000 1.049 466 E HN 0.945 nan 8.360 nan 0.000 0.494 467 E N 0.199 120.395 120.200 -0.007 0.000 6.822 467 E HA -0.112 4.237 4.350 -0.002 0.000 0.220 467 E C -1.126 175.467 176.600 -0.012 0.000 1.203 467 E CA 0.272 56.665 56.400 -0.012 0.000 1.484 467 E CB -0.907 28.781 29.700 -0.020 0.000 0.945 467 E HN 0.288 nan 8.360 nan 0.000 0.289 468 G N 3.395 112.190 108.800 -0.007 0.000 2.701 468 G HA2 0.507 4.466 3.960 -0.002 0.000 0.300 468 G HA3 0.507 4.466 3.960 -0.002 0.000 0.300 468 G C -0.705 174.176 174.900 -0.033 0.000 1.410 468 G CA 0.249 45.339 45.100 -0.018 0.000 1.014 468 G HN 0.701 nan 8.290 nan 0.000 0.509 469 Q N -0.152 119.595 119.800 -0.089 0.000 2.344 469 Q HA -0.156 4.183 4.340 -0.002 0.000 0.320 469 Q C -0.841 174.987 176.000 -0.286 0.000 1.238 469 Q CA 0.659 56.343 55.803 -0.197 0.000 0.798 469 Q CB -1.241 27.418 28.738 -0.132 0.000 0.929 469 Q HN 0.883 nan 8.270 nan 0.000 0.314 470 M N 3.452 122.830 119.600 -0.369 0.000 2.598 470 M HA 0.793 5.272 4.480 -0.002 0.000 0.317 470 M C -1.168 174.788 176.300 -0.574 0.000 1.201 470 M CA -0.716 54.406 55.300 -0.298 0.000 0.971 470 M CB 1.025 33.544 32.600 -0.135 0.000 1.657 470 M HN 0.476 nan 8.290 nan 0.000 0.470 471 F N 1.110 121.053 119.950 -0.012 0.000 2.499 471 F HA 0.416 4.942 4.527 -0.002 0.000 0.333 471 F C -0.343 175.443 175.800 -0.024 0.000 1.138 471 F CA -0.595 57.394 58.000 -0.018 0.000 0.945 471 F CB 2.061 41.050 39.000 -0.019 0.000 1.181 471 F HN 0.404 nan 8.300 nan 0.000 0.435 472 T N 4.057 118.670 114.554 0.099 0.000 2.867 472 T HA 0.396 4.745 4.350 -0.002 0.000 0.282 472 T C -2.681 172.046 174.700 0.045 0.000 1.000 472 T CA -1.836 60.293 62.100 0.048 0.000 1.042 472 T CB 1.403 70.276 68.868 0.009 0.000 0.973 472 T HN 0.126 nan 8.240 nan 0.000 0.465 473 P HA 0.130 nan 4.420 nan 0.000 0.267 473 P C 0.356 177.650 177.300 -0.010 0.000 1.205 473 P CA -0.030 63.062 63.100 -0.014 0.000 0.765 473 P CB 0.275 31.954 31.700 -0.034 0.000 0.828 474 E N 2.259 122.451 120.200 -0.013 0.000 2.921 474 E HA 0.175 4.524 4.350 -0.002 0.000 0.203 474 E C -0.252 176.341 176.600 -0.011 0.000 0.975 474 E CA -0.286 56.111 56.400 -0.005 0.000 1.225 474 E CB 0.206 29.912 29.700 0.011 0.000 1.048 474 E HN 0.328 nan 8.360 nan 0.000 0.477 475 M N 3.091 122.673 119.600 -0.030 0.000 2.300 475 M HA 0.421 4.900 4.480 -0.002 0.000 0.348 475 M C -2.459 173.828 176.300 -0.022 0.000 1.151 475 M CA -2.047 53.235 55.300 -0.030 0.000 1.046 475 M CB 1.382 33.942 32.600 -0.067 0.000 1.647 475 M HN -0.150 nan 8.290 nan 0.000 0.451 476 P HA 0.138 nan 4.420 nan 0.000 0.271 476 P C -0.148 177.153 177.300 0.001 0.000 1.216 476 P CA -0.010 63.090 63.100 0.000 0.000 0.776 476 P CB 0.805 32.511 31.700 0.010 0.000 0.881 477 A N 3.098 125.919 122.820 0.001 0.000 1.896 477 A HA -0.272 4.047 4.320 -0.002 0.000 0.220 477 A C 2.203 179.801 177.584 0.022 0.000 1.206 477 A CA 2.151 54.191 52.037 0.005 0.000 0.647 477 A CB -1.385 17.619 19.000 0.005 0.000 0.828 477 A HN 0.734 nan 8.150 nan 0.000 0.455 478 E N -0.669 119.548 120.200 0.027 0.000 2.118 478 E HA -0.264 4.085 4.350 -0.002 0.000 0.195 478 E C 2.072 178.705 176.600 0.056 0.000 0.992 478 E CA 1.512 57.937 56.400 0.040 0.000 0.804 478 E CB -0.141 29.580 29.700 0.036 0.000 0.741 478 E HN 0.795 nan 8.360 nan 0.000 0.458 479 E N 0.396 120.626 120.200 0.050 0.000 2.028 479 E HA -0.217 4.132 4.350 -0.002 0.000 0.191 479 E C 2.338 178.989 176.600 0.086 0.000 0.988 479 E CA 0.868 57.309 56.400 0.069 0.000 0.799 479 E CB -0.097 29.635 29.700 0.054 0.000 0.755 479 E HN 0.118 nan 8.360 nan 0.000 0.447 480 R N 0.549 121.075 120.500 0.044 0.000 2.103 480 R HA -0.189 4.150 4.340 -0.002 0.000 0.242 480 R C 1.497 177.866 176.300 0.115 0.000 1.142 480 R CA 2.225 58.344 56.100 0.032 0.000 0.960 480 R CB -0.147 30.130 30.300 -0.037 0.000 0.858 480 R HN 0.162 nan 8.270 nan 0.000 0.439 481 D N -0.057 120.406 120.400 0.105 0.000 2.224 481 D HA -0.091 4.548 4.640 -0.002 0.000 0.205 481 D C 1.372 177.777 176.300 0.175 0.000 0.965 481 D CA 0.696 54.785 54.000 0.147 0.000 0.852 481 D CB -0.288 40.570 40.800 0.097 0.000 0.947 481 D HN 0.303 nan 8.370 nan 0.000 0.494 482 N N 0.666 119.458 118.700 0.153 0.000 2.109 482 N HA -0.022 4.717 4.740 -0.002 0.000 0.188 482 N C 2.166 177.816 175.510 0.233 0.000 1.034 482 N CA 0.376 53.520 53.050 0.156 0.000 0.846 482 N CB -0.315 38.250 38.487 0.131 0.000 1.010 482 N HN 0.210 nan 8.380 nan 0.000 0.425 483 L N -0.230 121.173 121.223 0.299 0.000 2.012 483 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 483 L C 2.367 179.565 176.870 0.547 0.000 1.073 483 L CA 1.326 56.451 54.840 0.474 0.000 0.748 483 L CB -0.548 41.805 42.059 0.490 0.000 0.891 483 L HN 0.166 nan 8.230 nan 0.000 0.431 484 Y N 1.043 121.543 120.300 0.333 0.000 2.242 484 Y HA -0.263 4.286 4.550 -0.002 0.000 0.291 484 Y C 2.560 178.555 175.900 0.158 0.000 1.137 484 Y CA 1.754 60.032 58.100 0.297 0.000 1.181 484 Y CB -0.081 38.508 38.460 0.215 0.000 0.989 484 Y HN 0.211 nan 8.280 nan 0.000 0.527 485 E N -0.121 120.147 120.200 0.113 0.000 2.077 485 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 485 E C 2.419 178.901 176.600 -0.196 0.000 0.989 485 E CA 1.739 58.108 56.400 -0.052 0.000 0.800 485 E CB -0.975 28.742 29.700 0.029 0.000 0.746 485 E HN 0.466 nan 8.360 nan 0.000 0.452 486 G N 0.789 109.496 108.800 -0.153 0.000 2.433 486 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.216 486 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.216 486 G C 1.462 175.757 174.900 -1.009 0.000 1.186 486 G CA 0.756 45.584 45.100 -0.453 0.000 0.779 486 G HN 0.496 nan 8.290 nan 0.000 0.543 487 W N 1.800 122.414 121.300 -1.144 0.000 2.321 487 W HA -0.115 4.544 4.660 -0.002 0.000 0.306 487 W C 2.083 178.148 176.519 -0.758 0.000 1.217 487 W CA 1.776 58.463 57.345 -1.098 0.000 1.257 487 W CB -0.094 28.737 29.460 -1.048 0.000 1.145 487 W HN 0.197 nan 8.180 nan 0.000 0.509 488 K N 0.010 120.011 120.400 -0.666 0.000 2.211 488 K HA -0.183 4.136 4.320 -0.002 0.000 0.203 488 K C 2.124 178.373 176.600 -0.584 0.000 1.050 488 K CA 1.359 57.288 56.287 -0.597 0.000 0.945 488 K CB -0.331 31.907 32.500 -0.438 0.000 0.732 488 K HN 0.356 nan 8.250 nan 0.000 0.451 489 Q N -0.194 119.250 119.800 -0.594 0.000 2.245 489 Q HA -0.008 4.331 4.340 -0.002 0.000 0.201 489 Q C 2.087 177.628 176.000 -0.766 0.000 0.955 489 Q CA 0.819 56.293 55.803 -0.548 0.000 0.870 489 Q CB 0.105 28.575 28.738 -0.446 0.000 0.945 489 Q HN 0.288 nan 8.270 nan 0.000 0.461 490 A N 0.311 122.540 122.820 -0.985 0.000 1.898 490 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 490 A C 2.260 179.256 177.584 -0.979 0.000 1.181 490 A CA 1.073 52.382 52.037 -1.212 0.000 0.620 490 A CB -0.516 17.887 19.000 -0.994 0.000 0.819 490 A HN 0.184 nan 8.150 nan 0.000 0.442 491 V N -0.101 119.210 119.914 -1.006 0.000 2.358 491 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 491 V C 3.056 178.802 176.094 -0.581 0.000 1.047 491 V CA 1.755 63.541 62.300 -0.857 0.000 1.035 491 V CB -1.193 30.013 31.823 -1.027 0.000 0.658 491 V HN 0.605 nan 8.190 nan 0.000 0.452 492 A N 0.116 122.622 122.820 -0.522 0.000 1.917 492 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 492 A C 2.405 179.818 177.584 -0.284 0.000 1.182 492 A CA 2.427 54.257 52.037 -0.346 0.000 0.633 492 A CB -0.769 18.044 19.000 -0.312 0.000 0.819 492 A HN 0.579 nan 8.150 nan 0.000 0.448 493 A N -1.363 121.225 122.820 -0.386 0.000 1.872 493 A HA -0.019 4.300 4.320 -0.002 0.000 0.214 493 A C 2.281 179.850 177.584 -0.026 0.000 1.187 493 A CA 2.115 54.010 52.037 -0.236 0.000 0.614 493 A CB -1.311 17.405 19.000 -0.473 0.000 0.826 493 A HN 0.418 nan 8.150 nan 0.000 0.442 494 T N 0.530 115.058 114.554 -0.044 0.000 2.737 494 T HA -0.221 4.128 4.350 -0.002 0.000 0.269 494 T C 1.894 176.607 174.700 0.023 0.000 1.040 494 T CA 1.926 64.066 62.100 0.067 0.000 1.142 494 T CB -0.314 68.517 68.868 -0.062 0.000 0.861 494 T HN 0.627 nan 8.240 nan 0.000 0.456 495 Q N 0.318 120.068 119.800 -0.084 0.000 2.378 495 Q HA -0.026 4.313 4.340 -0.002 0.000 0.205 495 Q C 2.477 178.481 176.000 0.007 0.000 0.954 495 Q CA 1.252 57.023 55.803 -0.053 0.000 0.901 495 Q CB -0.142 28.530 28.738 -0.110 0.000 0.981 495 Q HN 0.687 nan 8.270 nan 0.000 0.483 496 T N -1.526 113.046 114.554 0.030 0.000 3.043 496 T HA -0.046 4.303 4.350 -0.002 0.000 0.263 496 T C 0.468 175.252 174.700 0.140 0.000 1.094 496 T CA -0.019 62.116 62.100 0.059 0.000 1.127 496 T CB -0.146 68.747 68.868 0.043 0.000 0.905 496 T HN 0.104 nan 8.240 nan 0.000 0.490 497 F N 3.157 123.123 119.950 0.026 0.000 2.464 497 F HA 0.426 4.952 4.527 -0.002 0.000 0.353 497 F C 0.302 176.143 175.800 0.069 0.000 1.191 497 F CA -1.188 56.846 58.000 0.057 0.000 1.147 497 F CB 0.247 39.283 39.000 0.059 0.000 1.294 497 F HN -0.231 nan 8.300 nan 0.000 0.583 498 K N 7.181 127.438 120.400 -0.239 0.000 3.045 498 K HA 0.080 4.399 4.320 -0.002 0.000 0.211 498 K C -0.659 175.758 176.600 -0.304 0.000 1.141 498 K CA -0.431 55.716 56.287 -0.233 0.000 1.036 498 K CB -0.195 32.249 32.500 -0.094 0.000 0.851 498 K HN 0.494 nan 8.250 nan 0.000 0.462 499 F N 2.576 122.066 119.950 -0.766 0.000 2.533 499 F HA 0.187 4.712 4.527 -0.002 0.000 0.378 499 F C 0.291 175.912 175.800 -0.298 0.000 1.070 499 F CA -0.083 57.602 58.000 -0.526 0.000 1.172 499 F CB 0.255 38.857 39.000 -0.663 0.000 1.085 499 F HN 0.073 nan 8.300 nan 0.000 0.552 500 K N 6.087 125.964 120.400 -0.872 0.000 2.527 500 K HA 0.769 5.088 4.320 -0.002 0.000 0.240 500 K C -0.097 175.982 176.600 -0.869 0.000 0.989 500 K CA -0.323 55.538 56.287 -0.711 0.000 0.985 500 K CB 0.343 32.637 32.500 -0.342 0.000 1.221 500 K HN 1.183 nan 8.250 nan 0.000 0.458 501 A N 1.796 123.985 122.820 -1.052 0.000 2.591 501 A HA 0.449 4.769 4.320 -0.002 0.000 0.244 501 A C 0.992 178.422 177.584 -0.257 0.000 1.031 501 A CA 0.950 52.638 52.037 -0.581 0.000 0.767 501 A CB -0.711 18.152 19.000 -0.228 0.000 0.942 501 A HN 1.394 nan 8.150 nan 0.000 0.514 502 K N 0.000 120.324 120.400 -0.127 0.000 2.780 502 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 502 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 502 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543