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 3h46_1_X 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 0.000 176.637 176.600 0.061 0.000 1.382 3 E CA 0.000 56.423 56.400 0.039 0.000 0.976 3 E CB 0.000 29.717 29.700 0.028 0.000 0.812 4 K N 1.207 121.653 120.400 0.077 0.000 2.234 4 K HA 0.562 4.874 4.320 -0.012 0.000 0.277 4 K C -0.729 175.968 176.600 0.161 0.000 1.038 4 K CA -0.840 55.518 56.287 0.118 0.000 0.888 4 K CB 1.167 33.725 32.500 0.098 0.000 1.091 4 K HN 0.154 nan 8.250 nan 0.000 0.467 5 N N 2.500 121.291 118.700 0.151 0.000 2.238 5 N HA 0.139 4.872 4.740 -0.012 0.000 0.235 5 N C -1.355 173.992 175.510 -0.271 0.000 1.209 5 N CA -0.111 52.933 53.050 -0.010 0.000 0.879 5 N CB 0.215 38.554 38.487 -0.248 0.000 1.136 5 N HN 0.533 nan 8.380 nan 0.000 0.517 6 Y N -0.982 119.362 120.300 0.074 0.000 2.562 6 Y HA 0.525 5.067 4.550 -0.012 0.000 0.345 6 Y C -0.185 175.443 175.900 -0.453 0.000 1.045 6 Y CA -1.003 57.053 58.100 -0.073 0.000 1.028 6 Y CB 1.776 40.254 38.460 0.031 0.000 1.297 6 Y HN -0.368 nan 8.280 nan 0.000 0.463 7 V N 3.637 123.399 119.914 -0.254 0.000 2.604 7 V HA 0.445 4.558 4.120 -0.012 0.000 0.305 7 V C -0.474 175.673 176.094 0.088 0.000 1.043 7 V CA -0.891 61.276 62.300 -0.222 0.000 0.888 7 V CB 1.917 33.521 31.823 -0.364 0.000 0.995 7 V HN 0.815 nan 8.190 nan 0.000 0.429 8 M N 4.111 123.750 119.600 0.065 0.000 2.300 8 M HA 0.794 5.266 4.480 -0.012 0.000 0.348 8 M C -0.351 176.027 176.300 0.130 0.000 1.151 8 M CA -0.416 54.924 55.300 0.067 0.000 1.046 8 M CB 1.426 34.027 32.600 0.002 0.000 1.647 8 M HN 0.769 nan 8.290 nan 0.000 0.451 9 A N 5.942 128.863 122.820 0.167 0.000 2.330 9 A HA 0.758 5.070 4.320 -0.012 0.000 0.327 9 A C -1.058 176.581 177.584 0.091 0.000 1.155 9 A CA -0.748 51.391 52.037 0.170 0.000 0.803 9 A CB 0.723 19.897 19.000 0.290 0.000 1.208 9 A HN 0.912 nan 8.150 nan 0.000 0.477 10 I N 2.059 122.680 120.570 0.085 0.000 2.355 10 I HA 0.252 4.414 4.170 -0.012 0.000 0.288 10 I C -0.878 175.288 176.117 0.083 0.000 0.999 10 I CA -0.360 60.982 61.300 0.070 0.000 1.163 10 I CB 1.791 39.841 38.000 0.082 0.000 1.316 10 I HN 0.594 nan 8.210 nan 0.000 0.454 11 D N 6.562 127.012 120.400 0.083 0.000 2.460 11 D HA 0.080 4.713 4.640 -0.012 0.000 0.232 11 D C -0.454 175.917 176.300 0.118 0.000 1.079 11 D CA -0.341 53.718 54.000 0.099 0.000 0.864 11 D CB 1.020 41.881 40.800 0.102 0.000 1.048 11 D HN 0.254 nan 8.370 nan 0.000 0.523 12 Q N 3.202 123.080 119.800 0.130 0.000 2.490 12 Q HA 0.412 4.744 4.340 -0.012 0.000 0.226 12 Q C -0.016 176.117 176.000 0.222 0.000 1.132 12 Q CA -0.500 55.397 55.803 0.157 0.000 0.928 12 Q CB 0.818 29.636 28.738 0.134 0.000 1.299 12 Q HN 0.641 nan 8.270 nan 0.000 0.528 13 G N 1.636 110.601 108.800 0.275 0.000 2.525 13 G HA2 0.223 4.176 3.960 -0.012 0.000 0.287 13 G HA3 0.223 4.176 3.960 -0.012 0.000 0.287 13 G C 0.700 175.872 174.900 0.454 0.000 1.350 13 G CA -0.112 45.180 45.100 0.319 0.000 1.039 13 G HN 0.531 nan 8.290 nan 0.000 0.513 14 T N -0.404 114.423 114.554 0.456 0.000 2.812 14 T HA -0.088 4.254 4.350 -0.012 0.000 0.264 14 T C 2.324 177.162 174.700 0.231 0.000 1.042 14 T CA 2.032 64.451 62.100 0.532 0.000 1.140 14 T CB -0.251 68.997 68.868 0.633 0.000 0.870 14 T HN 0.701 nan 8.240 nan 0.000 0.445 15 T N -0.992 113.591 114.554 0.048 0.000 3.040 15 T HA 0.414 4.757 4.350 -0.012 0.000 0.266 15 T C 0.428 174.858 174.700 -0.451 0.000 1.005 15 T CA 0.029 61.933 62.100 -0.327 0.000 0.906 15 T CB 0.136 68.934 68.868 -0.116 0.000 1.082 15 T HN 0.407 nan 8.240 nan 0.000 0.531 16 S N -0.339 115.342 115.700 -0.032 0.000 2.587 16 S HA 0.702 5.165 4.470 -0.012 0.000 0.269 16 S C -1.273 173.552 174.600 0.375 0.000 1.154 16 S CA -0.778 57.532 58.200 0.183 0.000 0.824 16 S CB 1.662 64.913 63.200 0.085 0.000 1.118 16 S HN 0.146 nan 8.310 nan 0.000 0.462 17 S N 0.423 116.309 115.700 0.310 0.000 2.607 17 S HA 0.877 5.339 4.470 -0.012 0.000 0.303 17 S C -0.628 174.037 174.600 0.109 0.000 1.086 17 S CA -0.899 57.414 58.200 0.187 0.000 0.995 17 S CB 1.553 64.817 63.200 0.108 0.000 1.084 17 S HN 0.835 nan 8.310 nan 0.000 0.507 18 R N 0.312 120.857 120.500 0.075 0.000 2.604 18 R HA 0.665 4.997 4.340 -0.012 0.000 0.270 18 R C -2.052 174.252 176.300 0.008 0.000 1.052 18 R CA -0.525 55.597 56.100 0.035 0.000 0.902 18 R CB 1.372 31.700 30.300 0.047 0.000 1.233 18 R HN 0.756 nan 8.270 nan 0.000 0.455 19 A N 4.419 127.213 122.820 -0.044 0.000 2.356 19 A HA 0.747 5.059 4.320 -0.012 0.000 0.310 19 A C -1.278 176.217 177.584 -0.149 0.000 1.075 19 A CA -0.652 51.332 52.037 -0.087 0.000 0.746 19 A CB 0.963 19.881 19.000 -0.138 0.000 1.221 19 A HN 0.508 nan 8.150 nan 0.000 0.443 20 I N 1.899 122.363 120.570 -0.176 0.000 2.582 20 I HA 0.448 4.611 4.170 -0.012 0.000 0.292 20 I C -0.633 175.238 176.117 -0.409 0.000 1.066 20 I CA -0.091 60.998 61.300 -0.352 0.000 1.053 20 I CB 2.100 39.790 38.000 -0.518 0.000 1.241 20 I HN 0.544 nan 8.210 nan 0.000 0.421 21 I N 5.213 125.522 120.570 -0.435 0.000 2.377 21 I HA 0.450 4.613 4.170 -0.012 0.000 0.293 21 I C -0.960 174.996 176.117 -0.267 0.000 0.987 21 I CA -0.294 60.853 61.300 -0.256 0.000 1.185 21 I CB 0.861 38.734 38.000 -0.211 0.000 1.341 21 I HN 0.298 nan 8.210 nan 0.000 0.455 22 F N 3.395 123.450 119.950 0.174 0.000 2.538 22 F HA 0.375 4.894 4.527 -0.012 0.000 0.325 22 F C 0.307 176.329 175.800 0.370 0.000 1.066 22 F CA -0.868 57.294 58.000 0.271 0.000 0.946 22 F CB 1.205 40.397 39.000 0.321 0.000 1.199 22 F HN 0.463 nan 8.300 nan 0.000 0.473 23 D N 0.096 120.829 120.400 0.556 0.000 2.511 23 D HA 0.205 4.838 4.640 -0.012 0.000 0.276 23 D C 0.873 177.465 176.300 0.487 0.000 1.220 23 D CA -0.634 53.575 54.000 0.349 0.000 1.077 23 D CB 0.474 41.384 40.800 0.183 0.000 1.126 23 D HN 0.501 nan 8.370 nan 0.000 0.583 24 R N -0.964 119.679 120.500 0.238 0.000 2.316 24 R HA 0.057 4.390 4.340 -0.012 0.000 0.202 24 R C 0.487 177.031 176.300 0.407 0.000 1.029 24 R CA 0.295 56.439 56.100 0.073 0.000 1.018 24 R CB -0.104 29.889 30.300 -0.511 0.000 0.888 24 R HN 0.380 nan 8.270 nan 0.000 0.471 25 N N -0.683 118.218 118.700 0.336 0.000 2.280 25 N HA 0.032 4.765 4.740 -0.012 0.000 0.192 25 N C 0.748 176.449 175.510 0.319 0.000 1.109 25 N CA 0.933 54.155 53.050 0.287 0.000 0.855 25 N CB 1.371 39.960 38.487 0.170 0.000 0.974 25 N HN 0.370 nan 8.380 nan 0.000 0.482 26 G N 1.594 110.683 108.800 0.482 0.000 2.175 26 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.244 26 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.244 26 G C 0.122 175.301 174.900 0.464 0.000 0.982 26 G CA 0.024 45.378 45.100 0.424 0.000 0.641 26 G HN 0.379 nan 8.290 nan 0.000 0.527 27 K N 1.064 121.708 120.400 0.406 0.000 2.298 27 K HA 0.403 4.716 4.320 -0.012 0.000 0.280 27 K C 0.791 177.609 176.600 0.363 0.000 1.032 27 K CA -0.489 55.996 56.287 0.331 0.000 0.958 27 K CB 0.380 33.014 32.500 0.223 0.000 0.978 27 K HN 0.222 nan 8.250 nan 0.000 0.472 28 K N 5.315 125.851 120.400 0.227 0.000 2.416 28 K HA 0.021 4.333 4.320 -0.012 0.000 0.283 28 K C 0.435 177.035 176.600 0.000 0.000 1.037 28 K CA -0.280 55.984 56.287 -0.038 0.000 0.995 28 K CB 0.455 32.896 32.500 -0.099 0.000 0.938 28 K HN 0.551 nan 8.250 nan 0.000 0.475 29 I N 2.618 123.167 120.570 -0.036 0.000 3.339 29 I HA 0.202 4.364 4.170 -0.012 0.000 0.285 29 I C 1.039 177.112 176.117 -0.075 0.000 1.201 29 I CA 0.358 61.658 61.300 -0.001 0.000 1.434 29 I CB -0.175 37.855 38.000 0.051 0.000 1.152 29 I HN 0.774 nan 8.210 nan 0.000 0.443 30 G N 0.529 109.241 108.800 -0.146 0.000 2.732 30 G HA2 0.545 4.498 3.960 -0.012 0.000 0.296 30 G HA3 0.545 4.498 3.960 -0.012 0.000 0.296 30 G C -1.149 173.633 174.900 -0.197 0.000 1.448 30 G CA -0.015 44.997 45.100 -0.147 0.000 0.911 30 G HN 0.174 nan 8.290 nan 0.000 0.528 31 S N -1.018 114.591 115.700 -0.151 0.000 2.638 31 S HA 0.897 5.359 4.470 -0.012 0.000 0.274 31 S C -0.884 173.655 174.600 -0.102 0.000 1.157 31 S CA -0.267 57.843 58.200 -0.150 0.000 0.826 31 S CB 1.953 65.069 63.200 -0.140 0.000 1.139 31 S HN 1.999 nan 8.310 nan 0.000 0.474 32 S N 0.174 115.821 115.700 -0.089 0.000 2.543 32 S HA 0.561 5.024 4.470 -0.012 0.000 0.273 32 S C -1.867 172.712 174.600 -0.035 0.000 1.152 32 S CA -0.437 57.727 58.200 -0.059 0.000 0.910 32 S CB 1.700 64.857 63.200 -0.071 0.000 1.105 32 S HN 0.981 nan 8.310 nan 0.000 0.465 33 Q N 2.576 122.370 119.800 -0.010 0.000 2.372 33 Q HA 0.643 4.976 4.340 -0.012 0.000 0.273 33 Q C -1.755 174.261 176.000 0.026 0.000 1.078 33 Q CA -0.709 55.104 55.803 0.017 0.000 0.806 33 Q CB 1.671 30.424 28.738 0.026 0.000 1.332 33 Q HN 0.680 nan 8.270 nan 0.000 0.435 34 K N 2.497 122.929 120.400 0.054 0.000 2.553 34 K HA 0.294 4.607 4.320 -0.012 0.000 0.250 34 K C -1.228 175.440 176.600 0.114 0.000 0.953 34 K CA -0.414 55.911 56.287 0.064 0.000 0.800 34 K CB 1.820 34.352 32.500 0.053 0.000 1.243 34 K HN 0.685 nan 8.250 nan 0.000 0.435 35 E N 2.291 122.528 120.200 0.062 0.000 2.392 35 E HA 0.256 4.599 4.350 -0.012 0.000 0.256 35 E C -0.666 175.985 176.600 0.085 0.000 1.145 35 E CA -0.182 56.220 56.400 0.003 0.000 0.929 35 E CB 0.549 30.209 29.700 -0.066 0.000 0.998 35 E HN 0.370 nan 8.360 nan 0.000 0.442 36 F N -1.533 118.381 119.950 -0.061 0.000 2.626 36 F HA 0.588 5.109 4.527 -0.011 0.000 0.311 36 F C -2.858 172.855 175.800 -0.146 0.000 1.088 36 F CA -3.229 54.721 58.000 -0.085 0.000 0.949 36 F CB 0.173 39.121 39.000 -0.085 0.000 1.322 36 F HN 0.151 nan 8.300 nan 0.000 0.461 37 P HA 0.158 nan 4.420 nan 0.000 0.268 37 P C -1.220 175.776 177.300 -0.506 0.000 1.205 37 P CA -0.082 62.834 63.100 -0.307 0.000 0.771 37 P CB 0.602 32.106 31.700 -0.326 0.000 0.858 38 Q N 2.327 121.776 119.800 -0.584 0.000 2.307 38 Q HA 0.348 4.680 4.340 -0.012 0.000 0.262 38 Q C -0.881 174.582 176.000 -0.895 0.000 0.961 38 Q CA -0.359 55.109 55.803 -0.559 0.000 0.882 38 Q CB 1.185 29.730 28.738 -0.322 0.000 1.264 38 Q HN 0.453 nan 8.270 nan 0.000 0.446 39 Y N 1.423 121.423 120.300 -0.500 0.000 2.360 39 Y HA 0.446 4.988 4.550 -0.014 0.000 0.337 39 Y C -0.245 175.223 175.900 -0.720 0.000 1.039 39 Y CA -0.927 56.918 58.100 -0.426 0.000 1.109 39 Y CB 1.059 39.444 38.460 -0.125 0.000 1.201 39 Y HN 0.399 nan 8.280 nan 0.000 0.458 40 F N 3.727 123.783 119.950 0.177 0.000 2.550 40 F HA 0.348 4.868 4.527 -0.013 0.000 0.348 40 F C -1.740 174.097 175.800 0.062 0.000 1.219 40 F CA -1.920 56.142 58.000 0.104 0.000 1.203 40 F CB 0.762 39.788 39.000 0.044 0.000 1.436 40 F HN 0.384 nan 8.300 nan 0.000 0.541 41 P HA -0.055 nan 4.420 nan 0.000 0.221 41 P C -0.280 176.899 177.300 -0.202 0.000 1.150 41 P CA 1.130 64.235 63.100 0.007 0.000 0.800 41 P CB 0.662 32.377 31.700 0.024 0.000 0.787 42 K N -1.504 118.692 120.400 -0.340 0.000 2.522 42 K HA 0.387 4.700 4.320 -0.012 0.000 0.275 42 K C -0.554 175.903 176.600 -0.238 0.000 1.006 42 K CA -0.803 55.186 56.287 -0.496 0.000 0.890 42 K CB 1.419 33.244 32.500 -1.125 0.000 1.475 42 K HN -0.336 nan 8.250 nan 0.000 0.441 43 S N 0.132 115.739 115.700 -0.155 0.000 2.544 43 S HA 0.255 4.718 4.470 -0.012 0.000 0.290 43 S C 1.162 175.822 174.600 0.099 0.000 1.276 43 S CA 1.701 59.886 58.200 -0.025 0.000 1.075 43 S CB -0.536 62.648 63.200 -0.026 0.000 0.849 43 S HN 0.859 nan 8.310 nan 0.000 0.494 44 G N 4.228 113.108 108.800 0.133 0.000 2.225 44 G HA2 -0.240 3.712 3.960 -0.012 0.000 0.254 44 G HA3 -0.240 3.712 3.960 -0.012 0.000 0.254 44 G C -0.168 174.915 174.900 0.305 0.000 0.988 44 G CA 0.202 45.416 45.100 0.190 0.000 0.625 44 G HN 0.620 nan 8.290 nan 0.000 0.527 45 W N 0.199 121.496 121.300 -0.004 0.000 2.376 45 W HA 0.675 5.329 4.660 -0.010 0.000 0.322 45 W C 0.071 176.593 176.519 0.005 0.000 1.160 45 W CA -1.056 56.257 57.345 -0.054 0.000 1.218 45 W CB 1.411 30.828 29.460 -0.072 0.000 1.205 45 W HN 0.221 nan 8.180 nan 0.000 0.559 46 V N 2.999 122.960 119.914 0.078 0.000 2.569 46 V HA 0.374 4.486 4.120 -0.012 0.000 0.301 46 V C -0.448 175.522 176.094 -0.208 0.000 1.044 46 V CA -1.204 61.044 62.300 -0.087 0.000 0.874 46 V CB 1.509 33.251 31.823 -0.136 0.000 1.002 46 V HN 0.488 nan 8.190 nan 0.000 0.424 47 E N 2.304 122.397 120.200 -0.179 0.000 2.312 47 E HA 0.638 4.980 4.350 -0.012 0.000 0.267 47 E C -1.404 175.258 176.600 0.103 0.000 0.894 47 E CA -0.912 55.437 56.400 -0.085 0.000 0.773 47 E CB 2.866 32.580 29.700 0.024 0.000 1.241 47 E HN 0.789 nan 8.360 nan 0.000 0.432 48 H N 0.481 119.638 119.070 0.144 0.000 2.572 48 H HA 0.241 4.790 4.556 -0.013 0.000 0.359 48 H C -0.574 174.873 175.328 0.199 0.000 1.134 48 H CA -1.084 55.120 56.048 0.260 0.000 1.187 48 H CB 1.642 31.550 29.762 0.243 0.000 1.597 48 H HN 0.257 nan 8.280 nan 0.000 0.524 49 N N 1.787 120.737 118.700 0.417 0.000 2.401 49 N HA 0.031 4.763 4.740 -0.012 0.000 0.255 49 N C 0.647 176.224 175.510 0.112 0.000 1.110 49 N CA 0.020 53.187 53.050 0.195 0.000 0.949 49 N CB 1.306 39.924 38.487 0.218 0.000 1.110 49 N HN 0.793 nan 8.380 nan 0.000 0.490 50 A N 4.560 127.363 122.820 -0.029 0.000 2.019 50 A HA -0.158 4.154 4.320 -0.012 0.000 0.219 50 A C 1.812 179.520 177.584 0.206 0.000 1.164 50 A CA 1.038 52.983 52.037 -0.153 0.000 0.644 50 A CB -0.166 18.336 19.000 -0.830 0.000 0.805 50 A HN 0.712 nan 8.150 nan 0.000 0.449 51 N N 0.117 118.959 118.700 0.237 0.000 2.188 51 N HA -0.117 4.616 4.740 -0.012 0.000 0.184 51 N C 1.577 177.257 175.510 0.284 0.000 1.018 51 N CA 1.494 54.764 53.050 0.367 0.000 0.858 51 N CB -0.342 38.306 38.487 0.269 0.000 0.989 51 N HN 0.676 nan 8.380 nan 0.000 0.426 52 E N 0.387 120.696 120.200 0.182 0.000 2.152 52 E HA -0.016 4.327 4.350 -0.012 0.000 0.192 52 E C 1.933 178.525 176.600 -0.013 0.000 0.983 52 E CA 0.407 56.880 56.400 0.122 0.000 0.818 52 E CB 0.034 29.842 29.700 0.180 0.000 0.758 52 E HN 0.348 nan 8.360 nan 0.000 0.467 53 I N 0.730 121.239 120.570 -0.102 0.000 2.179 53 I HA -0.260 3.903 4.170 -0.012 0.000 0.242 53 I C 2.421 178.538 176.117 0.001 0.000 1.088 53 I CA 1.047 62.135 61.300 -0.353 0.000 1.357 53 I CB -0.375 37.445 38.000 -0.299 0.000 1.051 53 I HN 0.391 nan 8.210 nan 0.000 0.409 54 W N 2.507 123.849 121.300 0.071 0.000 2.318 54 W HA -0.290 4.362 4.660 -0.013 0.000 0.313 54 W C 2.198 178.720 176.519 0.004 0.000 1.221 54 W CA 1.550 58.924 57.345 0.050 0.000 1.266 54 W CB -0.270 29.242 29.460 0.086 0.000 1.150 54 W HN 0.214 nan 8.180 nan 0.000 0.496 55 N N 0.608 119.235 118.700 -0.121 0.000 2.166 55 N HA -0.196 4.536 4.740 -0.012 0.000 0.186 55 N C 2.028 177.405 175.510 -0.221 0.000 1.019 55 N CA 2.284 55.187 53.050 -0.245 0.000 0.856 55 N CB -1.004 37.447 38.487 -0.060 0.000 0.993 55 N HN 0.261 nan 8.380 nan 0.000 0.426 56 S N 0.099 115.717 115.700 -0.137 0.000 2.368 56 S HA -0.069 4.394 4.470 -0.012 0.000 0.225 56 S C 2.136 176.663 174.600 -0.121 0.000 1.030 56 S CA 1.121 59.270 58.200 -0.084 0.000 0.999 56 S CB -0.702 62.478 63.200 -0.033 0.000 0.844 56 S HN 0.041 nan 8.310 nan 0.000 0.459 57 V N 2.089 121.900 119.914 -0.172 0.000 2.358 57 V HA -0.162 3.951 4.120 -0.012 0.000 0.246 57 V C 2.946 178.866 176.094 -0.290 0.000 1.047 57 V CA 2.017 64.221 62.300 -0.160 0.000 1.035 57 V CB -1.026 30.766 31.823 -0.052 0.000 0.658 57 V HN 0.533 nan 8.190 nan 0.000 0.452 58 Q N -0.014 119.450 119.800 -0.561 0.000 2.077 58 Q HA -0.213 4.119 4.340 -0.012 0.000 0.206 58 Q C 2.514 178.364 176.000 -0.251 0.000 0.989 58 Q CA 2.179 57.674 55.803 -0.514 0.000 0.853 58 Q CB -0.315 28.011 28.738 -0.688 0.000 0.907 58 Q HN 0.620 nan 8.270 nan 0.000 0.418 59 S N 0.507 116.085 115.700 -0.203 0.000 2.359 59 S HA -0.154 4.308 4.470 -0.012 0.000 0.224 59 S C 2.201 176.747 174.600 -0.091 0.000 1.035 59 S CA 1.630 59.761 58.200 -0.115 0.000 1.018 59 S CB -0.437 62.715 63.200 -0.080 0.000 0.876 59 S HN 0.476 nan 8.310 nan 0.000 0.448 60 V N -0.025 119.831 119.914 -0.096 0.000 2.719 60 V HA 0.063 4.175 4.120 -0.012 0.000 0.252 60 V C 1.840 177.853 176.094 -0.135 0.000 1.065 60 V CA 0.920 63.167 62.300 -0.087 0.000 1.086 60 V CB -0.933 30.856 31.823 -0.057 0.000 0.700 60 V HN 0.401 nan 8.190 nan 0.000 0.467 61 I N 1.569 122.049 120.570 -0.150 0.000 2.127 61 I HA -0.205 3.957 4.170 -0.012 0.000 0.241 61 I C 3.024 179.022 176.117 -0.199 0.000 1.075 61 I CA 1.904 63.065 61.300 -0.232 0.000 1.334 61 I CB -0.724 37.185 38.000 -0.152 0.000 1.040 61 I HN 0.375 nan 8.210 nan 0.000 0.405 62 A N 0.941 123.741 122.820 -0.034 0.000 1.892 62 A HA -0.203 4.110 4.320 -0.012 0.000 0.218 62 A C 2.435 180.043 177.584 0.039 0.000 1.188 62 A CA 2.199 54.292 52.037 0.093 0.000 0.631 62 A CB -1.587 17.440 19.000 0.046 0.000 0.822 62 A HN 0.495 nan 8.150 nan 0.000 0.447 63 G N -0.906 107.869 108.800 -0.041 0.000 2.422 63 G HA2 0.029 3.982 3.960 -0.012 0.000 0.218 63 G HA3 0.029 3.982 3.960 -0.012 0.000 0.218 63 G C 1.692 176.544 174.900 -0.079 0.000 1.146 63 G CA 1.447 46.520 45.100 -0.046 0.000 0.769 63 G HN 0.830 nan 8.290 nan 0.000 0.547 64 A N 0.362 123.080 122.820 -0.169 0.000 1.897 64 A HA 0.214 4.526 4.320 -0.012 0.000 0.215 64 A C 2.120 179.566 177.584 -0.229 0.000 1.181 64 A CA 1.133 53.022 52.037 -0.247 0.000 0.620 64 A CB -0.468 18.303 19.000 -0.382 0.000 0.821 64 A HN 0.230 nan 8.150 nan 0.000 0.443 65 F N 0.137 119.987 119.950 -0.166 0.000 2.134 65 F HA -0.120 4.400 4.527 -0.013 0.000 0.299 65 F C 2.148 177.876 175.800 -0.120 0.000 1.097 65 F CA 0.975 58.861 58.000 -0.190 0.000 1.264 65 F CB -0.638 38.212 39.000 -0.250 0.000 1.001 65 F HN 0.116 nan 8.300 nan 0.000 0.479 66 I N -0.230 120.410 120.570 0.116 0.000 2.179 66 I HA -0.289 3.874 4.170 -0.012 0.000 0.242 66 I C 2.503 178.627 176.117 0.011 0.000 1.088 66 I CA 1.719 63.053 61.300 0.057 0.000 1.357 66 I CB -0.443 37.581 38.000 0.040 0.000 1.051 66 I HN 0.153 nan 8.210 nan 0.000 0.409 67 E N 0.537 120.727 120.200 -0.017 0.000 2.204 67 E HA -0.202 4.140 4.350 -0.012 0.000 0.194 67 E C 2.093 178.669 176.600 -0.040 0.000 0.989 67 E CA 1.467 57.848 56.400 -0.032 0.000 0.824 67 E CB 0.127 29.798 29.700 -0.049 0.000 0.756 67 E HN 0.534 nan 8.360 nan 0.000 0.477 68 S N -1.588 114.080 115.700 -0.053 0.000 2.486 68 S HA 0.203 4.665 4.470 -0.012 0.000 0.220 68 S C 1.701 176.258 174.600 -0.070 0.000 1.011 68 S CA 0.543 58.697 58.200 -0.078 0.000 0.921 68 S CB 0.552 63.671 63.200 -0.135 0.000 0.785 68 S HN 0.445 nan 8.310 nan 0.000 0.517 69 G N 0.769 109.544 108.800 -0.041 0.000 2.179 69 G HA2 -0.238 3.714 3.960 -0.012 0.000 0.260 69 G HA3 -0.238 3.714 3.960 -0.012 0.000 0.260 69 G C -0.033 174.822 174.900 -0.075 0.000 0.977 69 G CA 0.331 45.405 45.100 -0.042 0.000 0.641 69 G HN 0.521 nan 8.290 nan 0.000 0.533 70 I N 0.959 121.464 120.570 -0.108 0.000 2.720 70 I HA 0.488 4.650 4.170 -0.012 0.000 0.287 70 I C 1.105 177.149 176.117 -0.121 0.000 1.090 70 I CA -0.256 60.942 61.300 -0.170 0.000 1.384 70 I CB 0.857 38.636 38.000 -0.368 0.000 1.420 70 I HN 0.157 nan 8.210 nan 0.000 0.575 71 R N 5.782 126.168 120.500 -0.190 0.000 2.589 71 R HA 0.349 4.681 4.340 -0.012 0.000 0.293 71 R C -1.843 174.210 176.300 -0.412 0.000 0.963 71 R CA -1.446 54.434 56.100 -0.368 0.000 0.905 71 R CB 0.731 30.906 30.300 -0.207 0.000 1.144 71 R HN 0.311 nan 8.270 nan 0.000 0.459 72 P HA -0.223 nan 4.420 nan 0.000 0.218 72 P C 0.148 177.404 177.300 -0.073 0.000 1.146 72 P CA 1.308 64.087 63.100 -0.536 0.000 0.813 72 P CB 0.216 31.415 31.700 -0.835 0.000 0.778 73 E N -0.607 119.536 120.200 -0.096 0.000 2.418 73 E HA 0.033 4.375 4.350 -0.012 0.000 0.197 73 E C 1.592 178.216 176.600 0.040 0.000 1.026 73 E CA 0.773 57.170 56.400 -0.005 0.000 0.862 73 E CB -0.577 29.114 29.700 -0.015 0.000 0.799 73 E HN 0.153 nan 8.360 nan 0.000 0.518 74 A N 1.227 124.081 122.820 0.058 0.000 2.308 74 A HA 0.170 4.482 4.320 -0.012 0.000 0.217 74 A C 0.508 178.209 177.584 0.194 0.000 1.216 74 A CA -0.275 51.848 52.037 0.144 0.000 0.864 74 A CB 0.114 19.232 19.000 0.196 0.000 0.902 74 A HN 0.094 nan 8.150 nan 0.000 0.499 75 I N 0.820 121.485 120.570 0.158 0.000 2.337 75 I HA 0.189 4.351 4.170 -0.012 0.000 0.291 75 I C 1.534 177.665 176.117 0.024 0.000 1.046 75 I CA 0.004 61.381 61.300 0.127 0.000 1.324 75 I CB 0.452 38.592 38.000 0.232 0.000 1.409 75 I HN 0.236 nan 8.210 nan 0.000 0.494 76 A N 5.405 128.159 122.820 -0.110 0.000 1.969 76 A HA 0.319 4.632 4.320 -0.012 0.000 0.218 76 A C 1.096 178.609 177.584 -0.119 0.000 1.169 76 A CA 1.239 53.199 52.037 -0.128 0.000 0.635 76 A CB -0.173 18.685 19.000 -0.236 0.000 0.810 76 A HN 0.877 nan 8.150 nan 0.000 0.445 77 G N -2.078 106.632 108.800 -0.150 0.000 2.489 77 G HA2 0.480 4.432 3.960 -0.012 0.000 0.291 77 G HA3 0.480 4.432 3.960 -0.012 0.000 0.291 77 G C -1.447 173.412 174.900 -0.068 0.000 1.487 77 G CA -0.709 44.326 45.100 -0.107 0.000 0.795 77 G HN 0.172 nan 8.290 nan 0.000 0.513 78 I N 0.654 121.198 120.570 -0.044 0.000 2.433 78 I HA 0.617 4.780 4.170 -0.012 0.000 0.292 78 I C 0.696 176.835 176.117 0.036 0.000 1.001 78 I CA -0.760 60.545 61.300 0.009 0.000 1.119 78 I CB 2.344 40.331 38.000 -0.022 0.000 1.289 78 I HN 0.660 nan 8.210 nan 0.000 0.438 79 G N 6.492 115.334 108.800 0.070 0.000 2.388 79 G HA2 0.791 4.744 3.960 -0.012 0.000 0.330 79 G HA3 0.791 4.744 3.960 -0.012 0.000 0.330 79 G C -0.919 174.026 174.900 0.075 0.000 1.142 79 G CA -0.435 44.714 45.100 0.080 0.000 0.908 79 G HN 0.464 nan 8.290 nan 0.000 0.473 80 I N 0.863 121.468 120.570 0.060 0.000 2.465 80 I HA 0.491 4.653 4.170 -0.012 0.000 0.291 80 I C -0.024 176.115 176.117 0.038 0.000 1.014 80 I CA -0.518 60.812 61.300 0.050 0.000 1.093 80 I CB 2.666 40.682 38.000 0.027 0.000 1.267 80 I HN 0.481 nan 8.210 nan 0.000 0.431 81 T N 5.536 120.123 114.554 0.054 0.000 2.896 81 T HA 0.609 4.951 4.350 -0.012 0.000 0.297 81 T C -1.652 173.090 174.700 0.070 0.000 1.108 81 T CA -0.650 61.479 62.100 0.049 0.000 1.004 81 T CB 1.438 70.335 68.868 0.048 0.000 1.159 81 T HN 0.836 nan 8.240 nan 0.000 0.499 82 N N 1.620 120.359 118.700 0.065 0.000 2.710 82 N HA 0.195 4.928 4.740 -0.012 0.000 0.257 82 N C -1.394 174.170 175.510 0.091 0.000 1.327 82 N CA -0.876 52.233 53.050 0.099 0.000 0.861 82 N CB 1.314 39.863 38.487 0.104 0.000 1.532 82 N HN 0.804 nan 8.380 nan 0.000 0.499 83 Q N 0.768 120.668 119.800 0.166 0.000 2.269 83 Q HA 0.167 4.500 4.340 -0.012 0.000 0.300 83 Q C -0.322 175.752 176.000 0.124 0.000 1.070 83 Q CA 0.173 56.087 55.803 0.184 0.000 0.957 83 Q CB 0.603 29.614 28.738 0.456 0.000 1.131 83 Q HN 0.374 nan 8.270 nan 0.000 0.377 84 R N 2.024 122.499 120.500 -0.041 0.000 2.583 84 R HA 0.113 4.445 4.340 -0.012 0.000 0.268 84 R C 0.093 176.452 176.300 0.098 0.000 1.101 84 R CA -0.327 55.766 56.100 -0.011 0.000 1.180 84 R CB 0.362 30.593 30.300 -0.114 0.000 1.128 84 R HN 0.878 nan 8.270 nan 0.000 0.568 85 E N -1.651 118.621 120.200 0.119 0.000 5.171 85 E HA -0.233 4.109 4.350 -0.012 0.000 0.184 85 E C -0.407 176.338 176.600 0.243 0.000 1.101 85 E CA 2.172 58.678 56.400 0.175 0.000 2.026 85 E CB -1.475 28.270 29.700 0.075 0.000 1.810 85 E HN 0.673 nan 8.360 nan 0.000 0.414 86 T N 2.007 116.733 114.554 0.287 0.000 2.849 86 T HA 0.165 4.508 4.350 -0.012 0.000 0.289 86 T C 0.045 174.855 174.700 0.184 0.000 1.010 86 T CA 1.110 63.353 62.100 0.238 0.000 1.161 86 T CB 0.379 69.421 68.868 0.289 0.000 0.989 86 T HN 0.122 nan 8.240 nan 0.000 0.523 87 T N 4.065 118.712 114.554 0.155 0.000 2.792 87 T HA 0.545 4.887 4.350 -0.012 0.000 0.280 87 T C -0.267 174.500 174.700 0.112 0.000 0.990 87 T CA -0.616 61.614 62.100 0.217 0.000 0.960 87 T CB 1.066 70.113 68.868 0.298 0.000 0.939 87 T HN 0.359 nan 8.240 nan 0.000 0.439 88 V N 3.461 123.426 119.914 0.085 0.000 2.604 88 V HA 0.662 4.774 4.120 -0.012 0.000 0.305 88 V C -0.365 175.814 176.094 0.142 0.000 1.043 88 V CA -0.862 61.447 62.300 0.014 0.000 0.888 88 V CB 1.955 33.669 31.823 -0.183 0.000 0.995 88 V HN 0.654 nan 8.190 nan 0.000 0.429 89 V N 4.087 124.056 119.914 0.092 0.000 2.540 89 V HA 0.661 4.773 4.120 -0.012 0.000 0.302 89 V C -0.786 175.340 176.094 0.054 0.000 1.035 89 V CA -0.458 61.845 62.300 0.005 0.000 0.873 89 V CB 1.646 33.468 31.823 -0.002 0.000 0.992 89 V HN 1.072 nan 8.190 nan 0.000 0.428 90 W N 2.540 123.731 121.300 -0.182 0.000 3.029 90 W HA 0.648 5.300 4.660 -0.013 0.000 0.339 90 W C -0.802 175.629 176.519 -0.146 0.000 1.198 90 W CA -0.972 56.275 57.345 -0.165 0.000 1.148 90 W CB 0.854 30.227 29.460 -0.146 0.000 1.451 90 W HN 0.510 nan 8.180 nan 0.000 0.564 91 D N 2.585 123.086 120.400 0.168 0.000 2.325 91 D HA 0.002 4.634 4.640 -0.012 0.000 0.251 91 D C 1.052 177.454 176.300 0.170 0.000 1.196 91 D CA 0.065 54.115 54.000 0.083 0.000 0.866 91 D CB 1.485 42.352 40.800 0.112 0.000 1.101 91 D HN 0.713 nan 8.370 nan 0.000 0.476 92 K N 2.332 122.739 120.400 0.012 0.000 2.160 92 K HA -0.167 4.146 4.320 -0.012 0.000 0.206 92 K C 1.250 178.029 176.600 0.299 0.000 1.047 92 K CA 1.452 57.811 56.287 0.119 0.000 0.930 92 K CB 0.345 32.856 32.500 0.017 0.000 0.720 92 K HN 0.359 nan 8.250 nan 0.000 0.450 93 T N -0.694 113.978 114.554 0.198 0.000 2.925 93 T HA -0.068 4.275 4.350 -0.012 0.000 0.245 93 T C 1.776 176.586 174.700 0.183 0.000 1.025 93 T CA 1.505 63.709 62.100 0.172 0.000 1.149 93 T CB -0.068 68.863 68.868 0.104 0.000 0.866 93 T HN 0.521 nan 8.240 nan 0.000 0.437 94 T N -0.786 113.874 114.554 0.176 0.000 3.043 94 T HA 0.289 4.632 4.350 -0.012 0.000 0.263 94 T C 1.936 176.770 174.700 0.223 0.000 1.094 94 T CA 1.047 63.245 62.100 0.163 0.000 1.127 94 T CB -0.394 68.551 68.868 0.130 0.000 0.905 94 T HN 0.529 nan 8.240 nan 0.000 0.490 95 G N 1.023 110.026 108.800 0.338 0.000 2.168 95 G HA2 -0.240 3.712 3.960 -0.012 0.000 0.263 95 G HA3 -0.240 3.712 3.960 -0.012 0.000 0.263 95 G C -0.023 175.082 174.900 0.341 0.000 0.977 95 G CA 0.076 45.428 45.100 0.420 0.000 0.659 95 G HN 0.618 nan 8.290 nan 0.000 0.533 96 Q N 0.719 120.685 119.800 0.278 0.000 2.288 96 Q HA 0.380 4.713 4.340 -0.012 0.000 0.258 96 Q C -2.201 173.926 176.000 0.213 0.000 0.957 96 Q CA -1.916 54.021 55.803 0.223 0.000 0.919 96 Q CB 1.101 29.930 28.738 0.152 0.000 1.185 96 Q HN 0.237 nan 8.270 nan 0.000 0.408 97 P HA -0.005 nan 4.420 nan 0.000 0.266 97 P C 0.890 178.225 177.300 0.057 0.000 1.195 97 P CA 0.207 63.333 63.100 0.043 0.000 0.768 97 P CB 0.349 31.966 31.700 -0.139 0.000 0.838 98 I N -0.239 120.362 120.570 0.052 0.000 3.001 98 I HA 0.259 4.422 4.170 -0.012 0.000 0.268 98 I C 0.616 176.756 176.117 0.039 0.000 1.267 98 I CA 0.671 61.995 61.300 0.040 0.000 1.472 98 I CB -0.202 37.812 38.000 0.023 0.000 1.089 98 I HN 0.234 nan 8.210 nan 0.000 0.468 99 A N 0.480 123.319 122.820 0.032 0.000 2.456 99 A HA 0.411 4.724 4.320 -0.012 0.000 0.294 99 A C -1.046 176.543 177.584 0.010 0.000 1.057 99 A CA -0.845 51.218 52.037 0.043 0.000 0.623 99 A CB 0.148 19.209 19.000 0.101 0.000 1.338 99 A HN 0.140 nan 8.150 nan 0.000 0.464 100 N N 0.724 119.431 118.700 0.011 0.000 2.395 100 N HA 0.398 5.130 4.740 -0.012 0.000 0.246 100 N C 0.465 175.964 175.510 -0.018 0.000 1.246 100 N CA 0.936 53.981 53.050 -0.009 0.000 0.879 100 N CB 0.701 39.182 38.487 -0.009 0.000 1.098 100 N HN 1.045 nan 8.380 nan 0.000 0.444 101 A N 2.016 124.817 122.820 -0.031 0.000 2.445 101 A HA 0.287 4.600 4.320 -0.012 0.000 0.242 101 A C 0.421 177.965 177.584 -0.067 0.000 1.075 101 A CA -0.152 51.859 52.037 -0.042 0.000 0.777 101 A CB -0.077 18.902 19.000 -0.035 0.000 1.013 101 A HN 0.647 nan 8.150 nan 0.000 0.493 102 I N 2.691 123.208 120.570 -0.089 0.000 2.315 102 I HA 0.209 4.371 4.170 -0.012 0.000 0.291 102 I C -0.088 175.941 176.117 -0.146 0.000 1.006 102 I CA -0.564 60.628 61.300 -0.180 0.000 1.265 102 I CB 1.351 39.201 38.000 -0.250 0.000 1.387 102 I HN 0.340 nan 8.210 nan 0.000 0.475 103 V N 6.213 125.974 119.914 -0.255 0.000 3.051 103 V HA -0.029 4.083 4.120 -0.012 0.000 0.306 103 V C 1.249 177.273 176.094 -0.116 0.000 1.083 103 V CA -0.337 61.798 62.300 -0.274 0.000 1.104 103 V CB 0.843 32.302 31.823 -0.607 0.000 1.027 103 V HN 0.950 nan 8.190 nan 0.000 0.483 104 W N 1.310 122.638 121.300 0.046 0.000 2.364 104 W HA -0.182 4.471 4.660 -0.011 0.000 0.281 104 W C 1.309 177.905 176.519 0.128 0.000 1.219 104 W CA 0.995 58.428 57.345 0.147 0.000 1.220 104 W CB -0.724 28.913 29.460 0.295 0.000 1.127 104 W HN 0.655 nan 8.180 nan 0.000 0.556 105 Q N 1.111 120.546 119.800 -0.609 0.000 2.364 105 Q HA -0.067 4.266 4.340 -0.012 0.000 0.207 105 Q C 1.273 177.099 176.000 -0.290 0.000 0.970 105 Q CA 0.832 56.253 55.803 -0.637 0.000 0.888 105 Q CB -0.038 28.195 28.738 -0.841 0.000 0.951 105 Q HN 0.078 nan 8.270 nan 0.000 0.469 106 S N 0.001 115.560 115.700 -0.235 0.000 2.565 106 S HA 0.151 4.614 4.470 -0.012 0.000 0.274 106 S C 0.618 175.098 174.600 -0.199 0.000 1.309 106 S CA -0.539 57.538 58.200 -0.205 0.000 1.043 106 S CB 0.601 63.632 63.200 -0.282 0.000 0.939 106 S HN 0.138 nan 8.310 nan 0.000 0.504 107 R N 2.500 122.898 120.500 -0.170 0.000 2.468 107 R HA 0.084 4.417 4.340 -0.012 0.000 0.280 107 R C 1.873 178.021 176.300 -0.254 0.000 0.963 107 R CA 0.090 56.103 56.100 -0.144 0.000 1.083 107 R CB -0.405 29.876 30.300 -0.032 0.000 1.200 107 R HN 0.885 nan 8.270 nan 0.000 0.541 108 Q N 0.197 119.631 119.800 -0.610 0.000 2.170 108 Q HA -0.086 4.247 4.340 -0.012 0.000 0.203 108 Q C 0.976 176.578 176.000 -0.665 0.000 0.976 108 Q CA 1.932 57.056 55.803 -1.132 0.000 0.858 108 Q CB -0.135 27.144 28.738 -2.432 0.000 0.907 108 Q HN 0.130 nan 8.270 nan 0.000 0.433 109 S N -0.522 114.899 115.700 -0.466 0.000 2.634 109 S HA 0.189 4.652 4.470 -0.012 0.000 0.221 109 S C 1.393 175.990 174.600 -0.004 0.000 0.952 109 S CA 0.062 58.194 58.200 -0.114 0.000 0.930 109 S CB 0.408 63.571 63.200 -0.062 0.000 0.780 109 S HN 0.278 nan 8.310 nan 0.000 0.498 110 S N 3.474 119.158 115.700 -0.026 0.000 2.370 110 S HA -0.014 4.449 4.470 -0.012 0.000 0.226 110 S C -0.768 173.870 174.600 0.063 0.000 1.033 110 S CA 1.510 59.728 58.200 0.029 0.000 1.011 110 S CB -1.288 61.929 63.200 0.028 0.000 0.852 110 S HN 0.517 nan 8.310 nan 0.000 0.457 111 P HA -0.055 nan 4.420 nan 0.000 0.216 111 P C 1.213 178.561 177.300 0.080 0.000 1.150 111 P CA 0.948 64.100 63.100 0.085 0.000 0.837 111 P CB -0.110 31.655 31.700 0.108 0.000 0.786 112 I N -0.701 119.924 120.570 0.091 0.000 2.179 112 I HA -0.243 3.920 4.170 -0.012 0.000 0.242 112 I C 2.383 178.547 176.117 0.078 0.000 1.088 112 I CA 1.513 62.860 61.300 0.079 0.000 1.357 112 I CB -0.924 37.128 38.000 0.087 0.000 1.051 112 I HN -0.094 nan 8.210 nan 0.000 0.409 113 A N 0.560 123.431 122.820 0.085 0.000 1.877 113 A HA -0.245 4.068 4.320 -0.012 0.000 0.216 113 A C 1.998 179.640 177.584 0.097 0.000 1.186 113 A CA 2.091 54.187 52.037 0.100 0.000 0.620 113 A CB -0.649 18.416 19.000 0.110 0.000 0.822 113 A HN 0.344 nan 8.150 nan 0.000 0.443 114 D N -0.913 119.537 120.400 0.084 0.000 2.104 114 D HA -0.183 4.450 4.640 -0.012 0.000 0.194 114 D C 2.089 178.432 176.300 0.072 0.000 0.994 114 D CA 1.864 55.909 54.000 0.074 0.000 0.830 114 D CB -0.359 40.478 40.800 0.061 0.000 0.959 114 D HN 0.504 nan 8.370 nan 0.000 0.452 115 Q N 0.510 120.353 119.800 0.072 0.000 2.084 115 Q HA -0.055 4.277 4.340 -0.012 0.000 0.202 115 Q C 2.306 178.367 176.000 0.101 0.000 0.978 115 Q CA 0.974 56.820 55.803 0.071 0.000 0.844 115 Q CB -0.496 28.280 28.738 0.063 0.000 0.898 115 Q HN 0.311 nan 8.270 nan 0.000 0.426 116 L N 0.000 121.299 121.223 0.126 0.000 2.079 116 L HA -0.238 4.094 4.340 -0.012 0.000 0.210 116 L C 2.374 179.351 176.870 0.178 0.000 1.081 116 L CA 1.584 56.548 54.840 0.205 0.000 0.752 116 L CB -0.399 41.751 42.059 0.153 0.000 0.896 116 L HN 0.216 nan 8.230 nan 0.000 0.433 117 K N -0.552 119.916 120.400 0.113 0.000 2.057 117 K HA -0.111 4.202 4.320 -0.012 0.000 0.206 117 K C 2.049 178.670 176.600 0.035 0.000 1.050 117 K CA 1.035 57.368 56.287 0.077 0.000 0.935 117 K CB -0.210 32.338 32.500 0.079 0.000 0.715 117 K HN 0.093 nan 8.250 nan 0.000 0.439 118 V N 2.306 122.241 119.914 0.036 0.000 2.392 118 V HA -0.221 3.891 4.120 -0.012 0.000 0.249 118 V C 0.913 176.994 176.094 -0.022 0.000 1.059 118 V CA 1.831 64.138 62.300 0.011 0.000 1.051 118 V CB -0.380 31.456 31.823 0.021 0.000 0.658 118 V HN 0.276 nan 8.190 nan 0.000 0.455 119 D N -0.083 120.298 120.400 -0.032 0.000 2.325 119 D HA 0.233 4.866 4.640 -0.012 0.000 0.234 119 D C 1.637 177.706 176.300 -0.386 0.000 1.122 119 D CA 0.901 54.817 54.000 -0.140 0.000 0.850 119 D CB -0.025 40.752 40.800 -0.037 0.000 0.921 119 D HN 0.486 nan 8.370 nan 0.000 0.513 120 G N 1.177 109.844 108.800 -0.223 0.000 2.153 120 G HA2 -0.317 3.635 3.960 -0.012 0.000 0.252 120 G HA3 -0.317 3.635 3.960 -0.012 0.000 0.252 120 G C 0.746 175.524 174.900 -0.205 0.000 0.994 120 G CA -0.027 44.953 45.100 -0.200 0.000 0.698 120 G HN 0.461 nan 8.290 nan 0.000 0.521 121 H N 0.081 119.166 119.070 0.025 0.000 2.547 121 H HA 0.094 4.642 4.556 -0.013 0.000 0.266 121 H C 2.434 177.782 175.328 0.034 0.000 0.988 121 H CA 1.154 57.218 56.048 0.026 0.000 1.147 121 H CB 0.001 29.778 29.762 0.025 0.000 1.365 121 H HN 0.431 nan 8.280 nan 0.000 0.589 122 T N 1.119 115.738 114.554 0.109 0.000 2.580 122 T HA -0.250 4.093 4.350 -0.012 0.000 0.265 122 T C 1.999 176.754 174.700 0.091 0.000 1.063 122 T CA 1.926 64.078 62.100 0.087 0.000 1.170 122 T CB -0.128 68.771 68.868 0.051 0.000 0.863 122 T HN 0.609 nan 8.240 nan 0.000 0.418 123 E N 0.598 120.840 120.200 0.070 0.000 2.147 123 E HA -0.235 4.108 4.350 -0.012 0.000 0.199 123 E C 2.210 178.869 176.600 0.097 0.000 1.005 123 E CA 1.401 57.849 56.400 0.079 0.000 0.810 123 E CB -0.254 29.475 29.700 0.048 0.000 0.736 123 E HN 0.418 nan 8.360 nan 0.000 0.460 124 M N 0.579 120.234 119.600 0.092 0.000 2.287 124 M HA -0.024 4.449 4.480 -0.012 0.000 0.266 124 M C 2.070 178.406 176.300 0.060 0.000 1.079 124 M CA 1.099 56.446 55.300 0.077 0.000 1.146 124 M CB -0.191 32.466 32.600 0.096 0.000 1.374 124 M HN 0.270 nan 8.290 nan 0.000 0.435 125 I N 0.009 120.623 120.570 0.074 0.000 2.179 125 I HA -0.334 3.829 4.170 -0.012 0.000 0.242 125 I C 2.539 178.668 176.117 0.019 0.000 1.088 125 I CA 1.689 63.011 61.300 0.037 0.000 1.357 125 I CB -0.800 37.229 38.000 0.048 0.000 1.051 125 I HN 0.414 nan 8.210 nan 0.000 0.409 126 H N 1.335 120.386 119.070 -0.031 0.000 2.319 126 H HA -0.196 4.352 4.556 -0.013 0.000 0.299 126 H C 2.067 177.380 175.328 -0.025 0.000 1.092 126 H CA 2.116 58.131 56.048 -0.054 0.000 1.302 126 H CB -0.017 29.717 29.762 -0.047 0.000 1.373 126 H HN 0.297 nan 8.280 nan 0.000 0.497 127 E N 0.074 120.248 120.200 -0.042 0.000 2.118 127 E HA -0.167 4.175 4.350 -0.012 0.000 0.195 127 E C 2.118 178.722 176.600 0.006 0.000 0.992 127 E CA 1.344 57.721 56.400 -0.039 0.000 0.804 127 E CB 0.043 29.757 29.700 0.023 0.000 0.741 127 E HN 0.497 nan 8.360 nan 0.000 0.458 128 K N -0.359 120.025 120.400 -0.027 0.000 2.116 128 K HA -0.041 4.271 4.320 -0.012 0.000 0.203 128 K C 2.160 178.678 176.600 -0.137 0.000 1.052 128 K CA 1.625 57.897 56.287 -0.025 0.000 0.952 128 K CB 0.203 32.686 32.500 -0.027 0.000 0.729 128 K HN 0.189 nan 8.250 nan 0.000 0.446 129 T N -4.551 109.891 114.554 -0.187 0.000 2.975 129 T HA 0.236 4.579 4.350 -0.012 0.000 0.257 129 T C 1.395 175.935 174.700 -0.265 0.000 1.003 129 T CA 0.392 62.372 62.100 -0.200 0.000 0.932 129 T CB 0.936 69.702 68.868 -0.171 0.000 1.087 129 T HN 0.266 nan 8.240 nan 0.000 0.512 130 G N 1.439 110.014 108.800 -0.374 0.000 2.179 130 G HA2 -0.210 3.743 3.960 -0.012 0.000 0.260 130 G HA3 -0.210 3.743 3.960 -0.012 0.000 0.260 130 G C -0.003 174.770 174.900 -0.212 0.000 0.977 130 G CA 0.549 45.422 45.100 -0.378 0.000 0.641 130 G HN 0.639 nan 8.290 nan 0.000 0.533 131 L N -0.504 120.588 121.223 -0.218 0.000 2.578 131 L HA 0.894 5.227 4.340 -0.012 0.000 0.259 131 L C 0.955 177.780 176.870 -0.076 0.000 1.082 131 L CA -0.996 53.666 54.840 -0.296 0.000 0.843 131 L CB 1.261 42.830 42.059 -0.817 0.000 1.535 131 L HN 0.337 nan 8.230 nan 0.000 0.510 132 V N -2.191 117.657 119.914 -0.111 0.000 3.001 132 V HA 0.506 4.618 4.120 -0.012 0.000 0.314 132 V C -0.345 175.861 176.094 0.187 0.000 1.099 132 V CA -0.883 61.425 62.300 0.013 0.000 0.989 132 V CB 1.978 33.728 31.823 -0.122 0.000 1.040 132 V HN 0.492 nan 8.190 nan 0.000 0.434 133 I N 3.147 123.818 120.570 0.167 0.000 2.494 133 I HA 0.396 4.559 4.170 -0.012 0.000 0.289 133 I C -0.030 176.247 176.117 0.267 0.000 1.106 133 I CA 0.875 62.302 61.300 0.211 0.000 1.369 133 I CB -0.068 38.024 38.000 0.153 0.000 1.410 133 I HN 0.818 nan 8.210 nan 0.000 0.523 134 D N 4.419 125.026 120.400 0.345 0.000 2.706 134 D HA 0.218 4.850 4.640 -0.012 0.000 0.225 134 D C 0.348 176.771 176.300 0.205 0.000 1.241 134 D CA -0.476 53.687 54.000 0.272 0.000 0.784 134 D CB 2.066 43.064 40.800 0.330 0.000 1.521 134 D HN 0.450 nan 8.370 nan 0.000 0.461 135 A N 2.569 125.453 122.820 0.106 0.000 2.084 135 A HA -0.243 4.069 4.320 -0.012 0.000 0.221 135 A C 1.692 179.300 177.584 0.039 0.000 1.161 135 A CA 1.280 53.343 52.037 0.043 0.000 0.653 135 A CB -0.693 18.291 19.000 -0.026 0.000 0.802 135 A HN 0.677 nan 8.150 nan 0.000 0.457 136 Y N -0.012 120.168 120.300 -0.200 0.000 2.102 136 Y HA -0.178 4.365 4.550 -0.012 0.000 0.280 136 Y C 0.420 176.155 175.900 -0.275 0.000 1.178 136 Y CA 0.451 58.352 58.100 -0.332 0.000 1.146 136 Y CB -0.707 37.390 38.460 -0.605 0.000 0.968 136 Y HN 0.246 nan 8.280 nan 0.000 0.504 137 F N -0.851 119.162 119.950 0.105 0.000 2.368 137 F HA 0.239 4.759 4.527 -0.012 0.000 0.315 137 F C 1.895 177.719 175.800 0.040 0.000 1.145 137 F CA 0.054 58.036 58.000 -0.031 0.000 1.095 137 F CB 0.371 39.357 39.000 -0.022 0.000 1.286 137 F HN -0.353 nan 8.300 nan 0.000 0.530 138 S N 0.359 116.220 115.700 0.269 0.000 2.402 138 S HA -0.130 4.333 4.470 -0.012 0.000 0.229 138 S C 2.171 176.804 174.600 0.055 0.000 1.021 138 S CA 0.910 59.225 58.200 0.191 0.000 0.974 138 S CB -0.484 62.906 63.200 0.316 0.000 0.800 138 S HN 0.692 nan 8.310 nan 0.000 0.484 139 A N 2.044 124.897 122.820 0.056 0.000 1.883 139 A HA -0.175 4.138 4.320 -0.012 0.000 0.217 139 A C 2.472 180.041 177.584 -0.025 0.000 1.186 139 A CA 2.278 54.291 52.037 -0.041 0.000 0.624 139 A CB -1.514 17.487 19.000 0.002 0.000 0.822 139 A HN 0.632 nan 8.150 nan 0.000 0.444 140 T N -2.452 112.129 114.554 0.045 0.000 3.035 140 T HA -0.005 4.337 4.350 -0.012 0.000 0.268 140 T C 1.651 176.387 174.700 0.060 0.000 1.109 140 T CA 1.384 63.515 62.100 0.051 0.000 1.119 140 T CB -0.206 68.707 68.868 0.075 0.000 0.900 140 T HN 0.556 nan 8.240 nan 0.000 0.503 141 K N 0.779 121.202 120.400 0.039 0.000 2.062 141 K HA 0.079 4.391 4.320 -0.012 0.000 0.205 141 K C 2.341 178.986 176.600 0.075 0.000 1.051 141 K CA 1.030 57.340 56.287 0.038 0.000 0.941 141 K CB -0.410 32.103 32.500 0.022 0.000 0.719 141 K HN 0.179 nan 8.250 nan 0.000 0.440 142 V N 1.800 121.705 119.914 -0.015 0.000 2.287 142 V HA -0.260 3.852 4.120 -0.012 0.000 0.248 142 V C 2.397 178.473 176.094 -0.029 0.000 1.053 142 V CA 1.844 64.100 62.300 -0.073 0.000 1.027 142 V CB -0.518 31.115 31.823 -0.316 0.000 0.646 142 V HN 0.252 nan 8.190 nan 0.000 0.447 143 R N -0.475 120.009 120.500 -0.027 0.000 2.091 143 R HA -0.231 4.101 4.340 -0.012 0.000 0.238 143 R C 1.945 178.255 176.300 0.017 0.000 1.136 143 R CA 2.046 58.133 56.100 -0.021 0.000 0.959 143 R CB -1.232 29.056 30.300 -0.020 0.000 0.856 143 R HN 0.607 nan 8.270 nan 0.000 0.437 144 W N 0.502 121.745 121.300 -0.094 0.000 2.335 144 W HA -0.177 4.475 4.660 -0.012 0.000 0.311 144 W C 1.772 178.236 176.519 -0.091 0.000 1.213 144 W CA 1.969 59.252 57.345 -0.104 0.000 1.274 144 W CB -0.280 29.089 29.460 -0.152 0.000 1.148 144 W HN 0.134 nan 8.180 nan 0.000 0.498 145 L N -0.078 121.297 121.223 0.255 0.000 2.046 145 L HA -0.245 4.088 4.340 -0.012 0.000 0.208 145 L C 2.377 179.206 176.870 -0.068 0.000 1.077 145 L CA 1.178 56.098 54.840 0.133 0.000 0.747 145 L CB -0.884 41.269 42.059 0.156 0.000 0.896 145 L HN 0.067 nan 8.230 nan 0.000 0.432 146 L N -0.966 120.209 121.223 -0.079 0.000 2.217 146 L HA -0.138 4.195 4.340 -0.012 0.000 0.211 146 L C 1.990 178.769 176.870 -0.153 0.000 1.107 146 L CA 0.557 55.332 54.840 -0.108 0.000 0.783 146 L CB -0.529 41.472 42.059 -0.096 0.000 0.919 146 L HN 0.225 nan 8.230 nan 0.000 0.442 147 D N 0.155 120.426 120.400 -0.214 0.000 2.123 147 D HA -0.118 4.514 4.640 -0.012 0.000 0.200 147 D C 1.811 177.909 176.300 -0.336 0.000 0.976 147 D CA 1.126 54.967 54.000 -0.265 0.000 0.831 147 D CB -0.013 40.596 40.800 -0.318 0.000 0.974 147 D HN 0.259 nan 8.370 nan 0.000 0.469 148 N N -0.181 118.211 118.700 -0.513 0.000 2.294 148 N HA 0.035 4.768 4.740 -0.012 0.000 0.186 148 N C -0.020 175.293 175.510 -0.328 0.000 1.107 148 N CA 0.016 52.721 53.050 -0.575 0.000 0.884 148 N CB 1.577 39.294 38.487 -1.284 0.000 1.030 148 N HN 0.114 nan 8.380 nan 0.000 0.482 149 I N 2.519 122.955 120.570 -0.222 0.000 2.291 149 I HA 0.139 4.301 4.170 -0.012 0.000 0.290 149 I C 0.591 176.658 176.117 -0.083 0.000 1.050 149 I CA -0.449 60.792 61.300 -0.099 0.000 1.245 149 I CB 0.296 38.273 38.000 -0.039 0.000 1.405 149 I HN -0.193 nan 8.210 nan 0.000 0.478 150 E N 4.556 124.717 120.200 -0.065 0.000 2.558 150 E HA 0.066 4.408 4.350 -0.012 0.000 0.255 150 E C 1.246 177.821 176.600 -0.043 0.000 0.968 150 E CA 0.999 57.367 56.400 -0.054 0.000 0.939 150 E CB 0.679 30.356 29.700 -0.037 0.000 0.921 150 E HN 0.940 nan 8.360 nan 0.000 0.477 151 G N 3.000 111.772 108.800 -0.046 0.000 2.225 151 G HA2 -0.413 3.540 3.960 -0.012 0.000 0.254 151 G HA3 -0.413 3.540 3.960 -0.012 0.000 0.254 151 G C 1.130 176.004 174.900 -0.044 0.000 0.988 151 G CA 0.810 45.887 45.100 -0.039 0.000 0.625 151 G HN 0.658 nan 8.290 nan 0.000 0.527 152 A N -0.087 122.701 122.820 -0.053 0.000 1.902 152 A HA 0.035 4.347 4.320 -0.012 0.000 0.217 152 A C 2.167 179.711 177.584 -0.066 0.000 1.181 152 A CA 2.550 54.553 52.037 -0.057 0.000 0.623 152 A CB -0.406 18.559 19.000 -0.058 0.000 0.818 152 A HN 0.881 nan 8.150 nan 0.000 0.443 153 Q N -0.033 119.724 119.800 -0.071 0.000 2.079 153 Q HA -0.178 4.155 4.340 -0.012 0.000 0.200 153 Q C 1.947 177.910 176.000 -0.062 0.000 0.974 153 Q CA 2.178 57.938 55.803 -0.072 0.000 0.840 153 Q CB -0.313 28.381 28.738 -0.074 0.000 0.898 153 Q HN 0.758 nan 8.270 nan 0.000 0.430 154 E N -0.168 120.000 120.200 -0.053 0.000 2.051 154 E HA -0.215 4.128 4.350 -0.012 0.000 0.192 154 E C 1.679 178.253 176.600 -0.044 0.000 0.991 154 E CA 1.220 57.593 56.400 -0.044 0.000 0.799 154 E CB 0.037 29.715 29.700 -0.036 0.000 0.748 154 E HN 0.331 nan 8.360 nan 0.000 0.449 155 K N 0.155 120.527 120.400 -0.045 0.000 2.097 155 K HA -0.134 4.179 4.320 -0.012 0.000 0.206 155 K C 2.194 178.757 176.600 -0.062 0.000 1.049 155 K CA 1.030 57.289 56.287 -0.046 0.000 0.933 155 K CB -0.162 32.313 32.500 -0.042 0.000 0.717 155 K HN 0.122 nan 8.250 nan 0.000 0.442 156 A N 2.125 124.900 122.820 -0.075 0.000 1.877 156 A HA -0.211 4.101 4.320 -0.012 0.000 0.216 156 A C 1.639 179.174 177.584 -0.081 0.000 1.186 156 A CA 1.930 53.912 52.037 -0.093 0.000 0.620 156 A CB -0.460 18.480 19.000 -0.101 0.000 0.822 156 A HN 0.168 nan 8.150 nan 0.000 0.443 157 D N 0.104 120.464 120.400 -0.067 0.000 2.263 157 D HA -0.076 4.557 4.640 -0.012 0.000 0.208 157 D C 0.629 176.902 176.300 -0.046 0.000 0.971 157 D CA 0.793 54.759 54.000 -0.056 0.000 0.867 157 D CB -0.235 40.536 40.800 -0.049 0.000 0.929 157 D HN 0.347 nan 8.370 nan 0.000 0.492 158 N N -0.414 118.260 118.700 -0.044 0.000 2.251 158 N HA 0.154 4.887 4.740 -0.012 0.000 0.217 158 N C 0.968 176.457 175.510 -0.034 0.000 1.124 158 N CA 0.429 53.459 53.050 -0.033 0.000 0.843 158 N CB 0.976 39.447 38.487 -0.027 0.000 1.024 158 N HN 0.116 nan 8.380 nan 0.000 0.501 159 G N 0.962 109.733 108.800 -0.048 0.000 2.153 159 G HA2 -0.313 3.640 3.960 -0.012 0.000 0.252 159 G HA3 -0.313 3.640 3.960 -0.012 0.000 0.252 159 G C 0.713 175.579 174.900 -0.057 0.000 0.994 159 G CA 0.436 45.507 45.100 -0.050 0.000 0.698 159 G HN 0.457 nan 8.290 nan 0.000 0.521 160 E N -0.997 119.163 120.200 -0.066 0.000 2.415 160 E HA 0.317 4.660 4.350 -0.012 0.000 0.197 160 E C 1.001 177.533 176.600 -0.115 0.000 1.007 160 E CA 0.126 56.489 56.400 -0.062 0.000 0.890 160 E CB 0.379 30.055 29.700 -0.039 0.000 0.891 160 E HN 0.540 nan 8.360 nan 0.000 0.496 161 L N 1.592 122.714 121.223 -0.169 0.000 2.346 161 L HA 0.495 4.827 4.340 -0.012 0.000 0.274 161 L C -0.557 176.062 176.870 -0.419 0.000 1.007 161 L CA -0.732 53.947 54.840 -0.268 0.000 0.818 161 L CB 1.715 43.656 42.059 -0.197 0.000 1.284 161 L HN -0.064 nan 8.230 nan 0.000 0.424 162 L N 2.040 122.794 121.223 -0.782 0.000 2.342 162 L HA 0.527 4.859 4.340 -0.012 0.000 0.271 162 L C -0.859 175.385 176.870 -1.044 0.000 1.008 162 L CA -0.605 53.612 54.840 -1.038 0.000 0.818 162 L CB 2.361 43.333 42.059 -1.812 0.000 1.296 162 L HN 0.393 nan 8.230 nan 0.000 0.427 163 F N 0.933 120.459 119.950 -0.706 0.000 2.458 163 F HA 0.835 5.354 4.527 -0.013 0.000 0.330 163 F C -0.016 175.663 175.800 -0.201 0.000 1.082 163 F CA -0.599 57.148 58.000 -0.422 0.000 0.995 163 F CB 1.944 40.790 39.000 -0.256 0.000 1.170 163 F HN 0.332 nan 8.300 nan 0.000 0.478 164 G N 2.564 110.761 108.800 -1.006 0.000 2.768 164 G HA2 0.464 4.417 3.960 -0.012 0.000 0.297 164 G HA3 0.464 4.417 3.960 -0.012 0.000 0.297 164 G C -1.094 173.451 174.900 -0.592 0.000 1.430 164 G CA -0.411 44.321 45.100 -0.614 0.000 1.030 164 G HN 0.889 nan 8.290 nan 0.000 0.553 165 T N 0.198 114.478 114.554 -0.457 0.000 2.698 165 T HA 0.296 4.638 4.350 -0.012 0.000 0.295 165 T C 1.660 176.393 174.700 0.055 0.000 1.007 165 T CA -0.654 61.400 62.100 -0.077 0.000 0.980 165 T CB 0.744 69.625 68.868 0.022 0.000 1.036 165 T HN 0.181 nan 8.240 nan 0.000 0.526 166 I N 1.984 122.623 120.570 0.114 0.000 2.286 166 I HA -0.146 4.016 4.170 -0.012 0.000 0.248 166 I C 2.508 178.727 176.117 0.169 0.000 1.115 166 I CA 1.441 62.849 61.300 0.181 0.000 1.392 166 I CB -1.564 36.549 38.000 0.189 0.000 1.065 166 I HN 0.830 nan 8.210 nan 0.000 0.418 167 D N 0.208 120.663 120.400 0.092 0.000 2.106 167 D HA -0.238 4.394 4.640 -0.012 0.000 0.191 167 D C 2.118 178.439 176.300 0.035 0.000 0.997 167 D CA 1.918 55.938 54.000 0.033 0.000 0.834 167 D CB -0.643 40.138 40.800 -0.032 0.000 0.956 167 D HN 0.260 nan 8.370 nan 0.000 0.448 168 S N -0.543 115.199 115.700 0.070 0.000 2.368 168 S HA -0.154 4.309 4.470 -0.012 0.000 0.225 168 S C 1.678 176.432 174.600 0.257 0.000 1.030 168 S CA 1.308 59.601 58.200 0.156 0.000 0.999 168 S CB -0.869 62.429 63.200 0.164 0.000 0.844 168 S HN 0.576 nan 8.310 nan 0.000 0.459 169 W N 1.752 123.032 121.300 -0.034 0.000 2.335 169 W HA -0.168 4.485 4.660 -0.012 0.000 0.311 169 W C 1.621 177.997 176.519 -0.238 0.000 1.213 169 W CA 1.224 58.353 57.345 -0.359 0.000 1.274 169 W CB -0.502 28.754 29.460 -0.341 0.000 1.148 169 W HN 0.336 nan 8.180 nan 0.000 0.498 170 L N 0.353 121.499 121.223 -0.130 0.000 2.046 170 L HA -0.248 4.084 4.340 -0.012 0.000 0.208 170 L C 2.414 179.151 176.870 -0.222 0.000 1.077 170 L CA 1.148 55.866 54.840 -0.203 0.000 0.747 170 L CB -1.272 40.818 42.059 0.051 0.000 0.896 170 L HN -0.175 nan 8.230 nan 0.000 0.432 171 V N -0.672 119.180 119.914 -0.104 0.000 2.427 171 V HA -0.283 3.830 4.120 -0.012 0.000 0.248 171 V C 2.094 178.124 176.094 -0.106 0.000 1.051 171 V CA 1.660 63.907 62.300 -0.087 0.000 1.048 171 V CB -0.598 31.190 31.823 -0.058 0.000 0.666 171 V HN 0.655 nan 8.190 nan 0.000 0.456 172 W N 1.420 122.546 121.300 -0.291 0.000 2.355 172 W HA -0.163 4.489 4.660 -0.013 0.000 0.309 172 W C 2.208 178.364 176.519 -0.604 0.000 1.206 172 W CA 1.634 58.772 57.345 -0.345 0.000 1.284 172 W CB -0.309 28.954 29.460 -0.328 0.000 1.145 172 W HN 0.172 nan 8.180 nan 0.000 0.502 173 K N 0.864 120.767 120.400 -0.828 0.000 2.057 173 K HA -0.152 4.160 4.320 -0.012 0.000 0.207 173 K C 2.216 178.281 176.600 -0.890 0.000 1.049 173 K CA 1.410 56.940 56.287 -1.262 0.000 0.931 173 K CB -1.161 29.952 32.500 -2.311 0.000 0.714 173 K HN 0.343 nan 8.250 nan 0.000 0.440 174 L N 1.227 122.103 121.223 -0.579 0.000 2.131 174 L HA -0.135 4.197 4.340 -0.012 0.000 0.210 174 L C 2.136 178.847 176.870 -0.265 0.000 1.092 174 L CA 1.652 56.356 54.840 -0.225 0.000 0.759 174 L CB -0.622 41.379 42.059 -0.096 0.000 0.903 174 L HN 0.314 nan 8.230 nan 0.000 0.435 175 T N -5.228 109.128 114.554 -0.330 0.000 3.188 175 T HA 0.032 4.374 4.350 -0.012 0.000 0.250 175 T C 0.609 175.081 174.700 -0.380 0.000 1.077 175 T CA 0.014 61.937 62.100 -0.295 0.000 0.967 175 T CB -0.208 68.529 68.868 -0.218 0.000 1.006 175 T HN 0.225 nan 8.240 nan 0.000 0.552 176 D N 1.342 121.464 120.400 -0.463 0.000 2.692 176 D HA -0.135 4.498 4.640 -0.012 0.000 0.233 176 D C 1.215 177.107 176.300 -0.680 0.000 1.172 176 D CA 1.553 55.273 54.000 -0.465 0.000 0.636 176 D CB -1.484 39.233 40.800 -0.139 0.000 1.028 176 D HN 0.916 nan 8.370 nan 0.000 0.419 177 G N -0.657 107.398 108.800 -1.243 0.000 2.157 177 G HA2 -0.400 3.552 3.960 -0.012 0.000 0.248 177 G HA3 -0.400 3.552 3.960 -0.012 0.000 0.248 177 G C 0.857 175.255 174.900 -0.837 0.000 0.979 177 G CA 0.612 44.630 45.100 -1.804 0.000 0.650 177 G HN 0.538 nan 8.290 nan 0.000 0.529 178 Q N -1.044 118.481 119.800 -0.459 0.000 2.245 178 Q HA 0.281 4.614 4.340 -0.012 0.000 0.201 178 Q C 0.670 176.645 176.000 -0.041 0.000 0.955 178 Q CA 1.326 57.021 55.803 -0.180 0.000 0.870 178 Q CB 0.503 29.166 28.738 -0.126 0.000 0.945 178 Q HN 0.473 nan 8.270 nan 0.000 0.461 179 V N 0.496 120.405 119.914 -0.008 0.000 2.577 179 V HA 0.194 4.307 4.120 -0.012 0.000 0.303 179 V C -1.324 174.987 176.094 0.361 0.000 1.042 179 V CA -0.869 61.515 62.300 0.139 0.000 0.872 179 V CB 1.592 33.461 31.823 0.075 0.000 0.998 179 V HN 0.126 nan 8.190 nan 0.000 0.423 180 H N 3.586 122.822 119.070 0.276 0.000 2.736 180 H HA 0.768 5.316 4.556 -0.013 0.000 0.271 180 H C -1.156 174.280 175.328 0.180 0.000 1.184 180 H CA -0.280 55.963 56.048 0.324 0.000 1.378 180 H CB 1.290 31.258 29.762 0.343 0.000 1.428 180 H HN 0.484 nan 8.280 nan 0.000 0.500 181 V N 3.863 123.809 119.914 0.054 0.000 3.130 181 V HA 0.774 4.886 4.120 -0.012 0.000 0.310 181 V C -0.981 175.030 176.094 -0.139 0.000 1.158 181 V CA -0.222 62.032 62.300 -0.076 0.000 1.029 181 V CB 2.515 34.304 31.823 -0.056 0.000 1.057 181 V HN 0.792 nan 8.190 nan 0.000 0.436 182 T N 2.121 116.570 114.554 -0.175 0.000 2.853 182 T HA 0.425 4.767 4.350 -0.012 0.000 0.311 182 T C -1.718 172.819 174.700 -0.273 0.000 1.307 182 T CA -0.439 61.543 62.100 -0.196 0.000 1.019 182 T CB 1.573 70.388 68.868 -0.088 0.000 1.264 182 T HN 1.003 nan 8.240 nan 0.000 0.497 183 D N 2.088 122.328 120.400 -0.266 0.000 2.340 183 D HA 0.172 4.804 4.640 -0.012 0.000 0.251 183 D C 0.706 176.851 176.300 -0.258 0.000 1.080 183 D CA -0.494 53.354 54.000 -0.253 0.000 0.971 183 D CB 0.856 41.576 40.800 -0.135 0.000 1.137 183 D HN 0.486 nan 8.370 nan 0.000 0.475 184 Y N 0.707 120.896 120.300 -0.185 0.000 2.102 184 Y HA -0.320 4.222 4.550 -0.013 0.000 0.280 184 Y C 3.041 178.806 175.900 -0.226 0.000 1.178 184 Y CA 2.095 60.040 58.100 -0.259 0.000 1.146 184 Y CB -0.936 37.441 38.460 -0.137 0.000 0.968 184 Y HN 0.572 nan 8.280 nan 0.000 0.504 185 S N -0.272 115.460 115.700 0.054 0.000 2.355 185 S HA -0.197 4.266 4.470 -0.012 0.000 0.222 185 S C 1.959 176.549 174.600 -0.017 0.000 1.031 185 S CA 1.339 59.554 58.200 0.026 0.000 0.993 185 S CB -0.670 62.568 63.200 0.062 0.000 0.859 185 S HN 0.446 nan 8.310 nan 0.000 0.453 186 N N 2.512 121.189 118.700 -0.039 0.000 2.069 186 N HA -0.014 4.718 4.740 -0.012 0.000 0.191 186 N C 2.094 177.584 175.510 -0.033 0.000 1.031 186 N CA 1.557 54.591 53.050 -0.027 0.000 0.852 186 N CB -0.944 37.524 38.487 -0.032 0.000 1.018 186 N HN 0.623 nan 8.380 nan 0.000 0.423 187 A N 0.974 123.695 122.820 -0.166 0.000 1.917 187 A HA -0.196 4.116 4.320 -0.012 0.000 0.219 187 A C 2.373 179.839 177.584 -0.197 0.000 1.182 187 A CA 2.370 54.207 52.037 -0.334 0.000 0.633 187 A CB -0.900 17.446 19.000 -1.089 0.000 0.819 187 A HN 0.506 nan 8.150 nan 0.000 0.448 188 S N -1.023 114.603 115.700 -0.123 0.000 2.474 188 S HA -0.077 4.386 4.470 -0.012 0.000 0.235 188 S C 1.673 176.281 174.600 0.013 0.000 0.997 188 S CA 0.865 59.088 58.200 0.038 0.000 0.949 188 S CB -0.289 62.936 63.200 0.042 0.000 0.766 188 S HN 0.527 nan 8.310 nan 0.000 0.517 189 R N 1.251 121.771 120.500 0.033 0.000 2.317 189 R HA 0.108 4.441 4.340 -0.012 0.000 0.208 189 R C 2.037 178.423 176.300 0.143 0.000 0.914 189 R CA 1.099 57.236 56.100 0.062 0.000 1.060 189 R CB -0.758 29.591 30.300 0.081 0.000 1.015 189 R HN 0.808 nan 8.270 nan 0.000 0.498 190 T N -2.321 112.341 114.554 0.180 0.000 3.023 190 T HA -0.033 4.309 4.350 -0.012 0.000 0.266 190 T C 1.408 176.198 174.700 0.150 0.000 1.093 190 T CA 0.659 62.913 62.100 0.255 0.000 1.129 190 T CB -0.004 69.116 68.868 0.420 0.000 0.899 190 T HN 0.247 nan 8.240 nan 0.000 0.491 191 M N -0.624 119.000 119.600 0.040 0.000 2.899 191 M HA -0.163 4.309 4.480 -0.012 0.000 0.195 191 M C -0.175 176.158 176.300 0.055 0.000 0.603 191 M CA 0.706 55.984 55.300 -0.036 0.000 0.712 191 M CB -1.457 31.117 32.600 -0.043 0.000 2.569 191 M HN 0.396 nan 8.290 nan 0.000 0.406 192 L N -0.749 120.580 121.223 0.176 0.000 2.858 192 L HA 0.266 4.598 4.340 -0.012 0.000 0.251 192 L C 0.119 177.248 176.870 0.432 0.000 1.149 192 L CA -0.200 54.793 54.840 0.254 0.000 0.955 192 L CB 0.444 42.659 42.059 0.260 0.000 1.289 192 L HN 0.368 nan 8.230 nan 0.000 0.542 193 Y N 1.321 121.711 120.300 0.151 0.000 2.335 193 Y HA 0.354 4.897 4.550 -0.012 0.000 0.338 193 Y C 0.087 175.952 175.900 -0.058 0.000 0.977 193 Y CA -1.185 56.914 58.100 -0.001 0.000 1.114 193 Y CB 1.048 39.384 38.460 -0.206 0.000 1.182 193 Y HN -0.087 nan 8.280 nan 0.000 0.463 194 N N 6.768 125.185 118.700 -0.471 0.000 2.411 194 N HA 0.061 4.793 4.740 -0.012 0.000 0.259 194 N C 0.882 176.080 175.510 -0.519 0.000 1.103 194 N CA 0.105 52.934 53.050 -0.367 0.000 0.954 194 N CB 0.611 38.944 38.487 -0.257 0.000 1.085 194 N HN 0.943 nan 8.380 nan 0.000 0.485 195 I N 1.140 121.526 120.570 -0.306 0.000 3.059 195 I HA 0.006 4.168 4.170 -0.012 0.000 0.270 195 I C 0.813 176.824 176.117 -0.176 0.000 1.238 195 I CA 0.450 61.634 61.300 -0.194 0.000 1.478 195 I CB -0.174 37.783 38.000 -0.071 0.000 1.097 195 I HN 0.433 nan 8.210 nan 0.000 0.455 196 H N 1.979 120.974 119.070 -0.124 0.000 2.317 196 H HA 0.098 4.647 4.556 -0.012 0.000 0.304 196 H C 1.668 176.925 175.328 -0.120 0.000 1.067 196 H CA 1.364 57.335 56.048 -0.128 0.000 1.352 196 H CB 0.125 29.798 29.762 -0.147 0.000 1.398 196 H HN 0.246 nan 8.280 nan 0.000 0.510 197 K N 0.722 121.102 120.400 -0.034 0.000 2.418 197 K HA 0.113 4.426 4.320 -0.012 0.000 0.195 197 K C -0.126 176.385 176.600 -0.149 0.000 1.035 197 K CA 0.113 56.350 56.287 -0.084 0.000 1.003 197 K CB 0.597 33.045 32.500 -0.087 0.000 0.793 197 K HN 0.146 nan 8.250 nan 0.000 0.494 198 L N 2.056 123.119 121.223 -0.267 0.000 3.601 198 L HA -0.293 4.039 4.340 -0.012 0.000 0.469 198 L C -0.432 176.247 176.870 -0.318 0.000 1.294 198 L CA 0.621 55.291 54.840 -0.283 0.000 0.829 198 L CB -1.907 40.136 42.059 -0.026 0.000 1.628 198 L HN 0.463 nan 8.230 nan 0.000 0.868 199 E N -1.752 118.050 120.200 -0.665 0.000 2.430 199 E HA 0.408 4.751 4.350 -0.012 0.000 0.279 199 E C -0.903 175.421 176.600 -0.460 0.000 1.003 199 E CA -1.165 55.024 56.400 -0.351 0.000 0.801 199 E CB 0.661 30.294 29.700 -0.112 0.000 1.313 199 E HN 0.141 nan 8.360 nan 0.000 0.459 200 W N 1.605 122.950 121.300 0.075 0.000 2.257 200 W HA 0.100 4.753 4.660 -0.013 0.000 0.337 200 W C 0.567 177.073 176.519 -0.022 0.000 1.321 200 W CA 0.157 57.560 57.345 0.097 0.000 1.267 200 W CB 0.386 29.922 29.460 0.126 0.000 1.187 200 W HN 0.353 nan 8.180 nan 0.000 0.565 201 D N 2.960 123.486 120.400 0.209 0.000 2.380 201 D HA -0.040 4.593 4.640 -0.012 0.000 0.230 201 D C 1.021 177.368 176.300 0.078 0.000 1.154 201 D CA -0.102 53.944 54.000 0.077 0.000 0.859 201 D CB 1.227 42.043 40.800 0.027 0.000 1.045 201 D HN 0.438 nan 8.370 nan 0.000 0.495 202 Q N 3.314 123.149 119.800 0.058 0.000 2.096 202 Q HA -0.220 4.113 4.340 -0.012 0.000 0.204 202 Q C 1.653 177.657 176.000 0.006 0.000 0.982 202 Q CA 1.740 57.563 55.803 0.034 0.000 0.850 202 Q CB 0.001 28.755 28.738 0.027 0.000 0.901 202 Q HN 0.695 nan 8.270 nan 0.000 0.422 203 E N -0.679 119.522 120.200 0.001 0.000 2.077 203 E HA -0.172 4.171 4.350 -0.012 0.000 0.193 203 E C 1.845 178.425 176.600 -0.033 0.000 0.989 203 E CA 1.294 57.686 56.400 -0.014 0.000 0.800 203 E CB -0.168 29.527 29.700 -0.009 0.000 0.746 203 E HN 0.516 nan 8.360 nan 0.000 0.452 204 I N 0.778 121.334 120.570 -0.023 0.000 2.252 204 I HA -0.277 3.886 4.170 -0.012 0.000 0.245 204 I C 2.361 178.447 176.117 -0.051 0.000 1.102 204 I CA 0.801 62.077 61.300 -0.041 0.000 1.385 204 I CB -0.223 37.770 38.000 -0.012 0.000 1.064 204 I HN 0.195 nan 8.210 nan 0.000 0.414 205 L N 0.323 121.527 121.223 -0.033 0.000 2.079 205 L HA -0.243 4.090 4.340 -0.012 0.000 0.210 205 L C 2.113 178.942 176.870 -0.067 0.000 1.081 205 L CA 1.249 56.053 54.840 -0.061 0.000 0.752 205 L CB -0.728 41.299 42.059 -0.054 0.000 0.896 205 L HN 0.284 nan 8.230 nan 0.000 0.433 206 D N -0.070 120.298 120.400 -0.052 0.000 2.123 206 D HA -0.149 4.483 4.640 -0.012 0.000 0.200 206 D C 2.088 178.350 176.300 -0.064 0.000 0.976 206 D CA 0.835 54.804 54.000 -0.051 0.000 0.831 206 D CB -0.206 40.572 40.800 -0.036 0.000 0.974 206 D HN 0.107 nan 8.370 nan 0.000 0.469 207 L N 0.468 121.642 121.223 -0.082 0.000 2.081 207 L HA -0.126 4.206 4.340 -0.012 0.000 0.212 207 L C 1.759 178.565 176.870 -0.105 0.000 1.080 207 L CA 1.586 56.355 54.840 -0.118 0.000 0.754 207 L CB -0.287 41.651 42.059 -0.202 0.000 0.893 207 L HN 0.025 nan 8.230 nan 0.000 0.433 208 L N -0.894 120.272 121.223 -0.095 0.000 2.640 208 L HA 0.161 4.493 4.340 -0.012 0.000 0.230 208 L C 0.666 177.485 176.870 -0.084 0.000 1.123 208 L CA 0.050 54.839 54.840 -0.086 0.000 0.900 208 L CB -0.267 41.738 42.059 -0.090 0.000 1.146 208 L HN 0.371 nan 8.230 nan 0.000 0.484 209 N N 1.646 120.298 118.700 -0.079 0.000 2.725 209 N HA -0.231 4.502 4.740 -0.012 0.000 0.251 209 N C -0.619 174.835 175.510 -0.094 0.000 1.031 209 N CA 0.543 53.547 53.050 -0.076 0.000 0.720 209 N CB -1.153 37.294 38.487 -0.066 0.000 0.930 209 N HN 0.339 nan 8.380 nan 0.000 0.543 210 I N 1.019 121.521 120.570 -0.112 0.000 2.330 210 I HA 0.318 4.480 4.170 -0.012 0.000 0.289 210 I C -1.881 174.152 176.117 -0.140 0.000 1.001 210 I CA -2.043 59.170 61.300 -0.146 0.000 1.193 210 I CB 1.425 39.306 38.000 -0.199 0.000 1.345 210 I HN 0.009 nan 8.210 nan 0.000 0.461 211 P HA 0.024 nan 4.420 nan 0.000 0.267 211 P C 0.710 177.924 177.300 -0.143 0.000 1.205 211 P CA -0.067 62.965 63.100 -0.114 0.000 0.765 211 P CB 0.751 32.390 31.700 -0.103 0.000 0.828 212 S N 1.152 116.780 115.700 -0.120 0.000 2.474 212 S HA -0.136 4.327 4.470 -0.012 0.000 0.235 212 S C 1.682 176.198 174.600 -0.140 0.000 0.997 212 S CA 1.099 59.209 58.200 -0.150 0.000 0.949 212 S CB -1.140 62.013 63.200 -0.078 0.000 0.766 212 S HN 0.489 nan 8.310 nan 0.000 0.517 213 S N 1.744 117.387 115.700 -0.096 0.000 2.474 213 S HA 0.052 4.515 4.470 -0.012 0.000 0.235 213 S C 1.756 176.302 174.600 -0.091 0.000 0.997 213 S CA 0.795 58.954 58.200 -0.069 0.000 0.949 213 S CB -0.787 62.382 63.200 -0.051 0.000 0.766 213 S HN 0.541 nan 8.310 nan 0.000 0.517 214 M N 0.677 120.194 119.600 -0.139 0.000 2.374 214 M HA 0.183 4.656 4.480 -0.012 0.000 0.264 214 M C 0.080 176.336 176.300 -0.073 0.000 1.067 214 M CA 0.742 55.953 55.300 -0.149 0.000 1.103 214 M CB -0.400 32.099 32.600 -0.169 0.000 1.402 214 M HN 0.300 nan 8.290 nan 0.000 0.444 215 L N 1.802 122.916 121.223 -0.180 0.000 2.326 215 L HA 0.305 4.638 4.340 -0.012 0.000 0.278 215 L C -1.967 174.778 176.870 -0.209 0.000 1.092 215 L CA -2.152 52.482 54.840 -0.344 0.000 0.810 215 L CB 0.237 41.679 42.059 -1.028 0.000 1.153 215 L HN -0.125 nan 8.230 nan 0.000 0.439 216 P HA 0.071 nan 4.420 nan 0.000 0.274 216 P C -0.998 176.337 177.300 0.058 0.000 1.246 216 P CA -0.608 62.134 63.100 -0.597 0.000 0.795 216 P CB 0.402 31.688 31.700 -0.690 0.000 1.006 217 E N -0.295 119.921 120.200 0.026 0.000 2.383 217 E HA 0.295 4.637 4.350 -0.012 0.000 0.264 217 E C -0.763 175.861 176.600 0.040 0.000 1.050 217 E CA -0.817 55.654 56.400 0.120 0.000 0.896 217 E CB 0.331 30.078 29.700 0.078 0.000 0.982 217 E HN 0.062 nan 8.360 nan 0.000 0.424 218 V N 2.888 122.782 119.914 -0.032 0.000 2.398 218 V HA 0.322 4.435 4.120 -0.012 0.000 0.286 218 V C 0.133 176.037 176.094 -0.317 0.000 1.026 218 V CA -0.619 61.526 62.300 -0.259 0.000 0.868 218 V CB 1.117 32.644 31.823 -0.493 0.000 0.982 218 V HN 0.644 nan 8.190 nan 0.000 0.443 219 K N 1.722 121.894 120.400 -0.379 0.000 2.378 219 K HA 0.627 4.939 4.320 -0.012 0.000 0.244 219 K C 0.132 176.404 176.600 -0.547 0.000 1.039 219 K CA -0.620 55.478 56.287 -0.315 0.000 0.863 219 K CB 2.186 34.707 32.500 0.035 0.000 1.326 219 K HN 0.763 nan 8.250 nan 0.000 0.460 220 S N -0.323 115.204 115.700 -0.289 0.000 2.617 220 S HA 0.078 4.540 4.470 -0.012 0.000 0.255 220 S C 0.623 175.265 174.600 0.071 0.000 1.318 220 S CA -0.278 57.872 58.200 -0.084 0.000 0.978 220 S CB 0.334 63.594 63.200 0.101 0.000 0.961 220 S HN 0.575 nan 8.310 nan 0.000 0.582 221 N N 0.050 118.833 118.700 0.139 0.000 2.398 221 N HA 0.052 4.784 4.740 -0.012 0.000 0.188 221 N C -0.259 175.291 175.510 0.068 0.000 1.122 221 N CA 0.340 53.458 53.050 0.112 0.000 0.866 221 N CB 0.412 38.941 38.487 0.070 0.000 0.970 221 N HN 0.532 nan 8.380 nan 0.000 0.462 222 S N 0.813 116.521 115.700 0.013 0.000 2.461 222 S HA 0.226 4.688 4.470 -0.012 0.000 0.216 222 S C -1.330 173.178 174.600 -0.154 0.000 1.201 222 S CA -0.649 57.507 58.200 -0.073 0.000 1.171 222 S CB 0.157 63.318 63.200 -0.065 0.000 1.169 222 S HN 0.355 nan 8.310 nan 0.000 0.456 223 E N 0.951 120.930 120.200 -0.368 0.000 2.403 223 E HA 0.357 4.700 4.350 -0.012 0.000 0.280 223 E C -1.619 174.560 176.600 -0.702 0.000 1.101 223 E CA -1.191 54.963 56.400 -0.409 0.000 0.856 223 E CB 0.644 30.150 29.700 -0.323 0.000 1.303 223 E HN 0.166 nan 8.360 nan 0.000 0.441 224 V N 2.729 122.362 119.914 -0.468 0.000 2.415 224 V HA 0.033 4.145 4.120 -0.012 0.000 0.267 224 V C 0.024 175.844 176.094 -0.456 0.000 1.042 224 V CA 0.145 62.172 62.300 -0.455 0.000 1.000 224 V CB -0.627 31.025 31.823 -0.284 0.000 1.015 224 V HN 0.657 nan 8.190 nan 0.000 0.478 225 Y N 3.607 123.831 120.300 -0.126 0.000 2.457 225 Y HA 0.394 4.936 4.550 -0.012 0.000 0.292 225 Y C 1.535 177.384 175.900 -0.086 0.000 1.125 225 Y CA 0.759 58.805 58.100 -0.090 0.000 1.254 225 Y CB 0.300 38.713 38.460 -0.078 0.000 1.012 225 Y HN 0.783 nan 8.280 nan 0.000 0.555 226 G N -1.726 107.050 108.800 -0.040 0.000 2.327 226 G HA2 0.280 4.233 3.960 -0.012 0.000 0.291 226 G HA3 0.280 4.233 3.960 -0.012 0.000 0.291 226 G C -2.141 172.615 174.900 -0.240 0.000 1.290 226 G CA -1.046 44.028 45.100 -0.044 0.000 0.857 226 G HN 0.079 nan 8.290 nan 0.000 0.520 227 H N -0.457 118.571 119.070 -0.071 0.000 2.690 227 H HA 0.648 5.197 4.556 -0.012 0.000 0.368 227 H C 0.498 175.730 175.328 -0.160 0.000 1.150 227 H CA 0.212 56.194 56.048 -0.111 0.000 1.174 227 H CB 1.837 31.542 29.762 -0.095 0.000 1.684 227 H HN 0.726 nan 8.280 nan 0.000 0.538 228 T N -0.068 114.413 114.554 -0.121 0.000 2.940 228 T HA 0.147 4.489 4.350 -0.012 0.000 0.309 228 T C 0.901 175.489 174.700 -0.186 0.000 1.056 228 T CA -0.418 61.550 62.100 -0.220 0.000 1.137 228 T CB 1.020 69.635 68.868 -0.421 0.000 0.976 228 T HN 0.591 nan 8.240 nan 0.000 0.547 229 R N 1.968 122.309 120.500 -0.266 0.000 1.950 229 R HA 0.265 4.598 4.340 -0.012 0.000 0.200 229 R C 1.039 177.013 176.300 -0.542 0.000 1.476 229 R CA 0.354 56.194 56.100 -0.434 0.000 1.145 229 R CB -1.007 28.968 30.300 -0.541 0.000 0.942 229 R HN 0.786 nan 8.270 nan 0.000 0.484 230 S N 1.209 116.538 115.700 -0.619 0.000 3.371 230 S HA -0.179 4.284 4.470 -0.012 0.000 0.353 230 S C -0.045 174.472 174.600 -0.137 0.000 0.849 230 S CA -0.053 58.005 58.200 -0.237 0.000 1.356 230 S CB -0.800 62.481 63.200 0.134 0.000 1.217 230 S HN 0.402 nan 8.310 nan 0.000 0.559 231 Y N 2.298 122.675 120.300 0.128 0.000 2.519 231 Y HA 0.190 4.733 4.550 -0.013 0.000 0.311 231 Y C 1.686 177.636 175.900 0.083 0.000 1.207 231 Y CA 0.257 58.413 58.100 0.094 0.000 1.289 231 Y CB -0.449 38.039 38.460 0.046 0.000 1.059 231 Y HN 0.849 nan 8.280 nan 0.000 0.507 232 E N -1.252 119.086 120.200 0.229 0.000 2.290 232 E HA -0.041 4.302 4.350 -0.012 0.000 0.197 232 E C 0.795 177.546 176.600 0.251 0.000 0.948 232 E CA 0.018 56.501 56.400 0.139 0.000 0.895 232 E CB -0.850 28.904 29.700 0.089 0.000 0.865 232 E HN 0.238 nan 8.360 nan 0.000 0.486 233 F N 2.686 122.766 119.950 0.217 0.000 2.669 233 F HA 0.036 4.556 4.527 -0.012 0.000 0.303 233 F C -0.288 175.739 175.800 0.378 0.000 1.341 233 F CA 0.137 58.318 58.000 0.301 0.000 1.449 233 F CB -1.230 37.863 39.000 0.155 0.000 1.146 233 F HN 0.049 nan 8.300 nan 0.000 0.530 234 Y N -0.699 119.608 120.300 0.011 0.000 2.784 234 Y HA -0.328 4.215 4.550 -0.013 0.000 0.460 234 Y C 1.303 177.235 175.900 0.055 0.000 1.134 234 Y CA 0.202 58.291 58.100 -0.018 0.000 2.627 234 Y CB -1.680 36.694 38.460 -0.144 0.000 1.163 234 Y HN 0.206 nan 8.280 nan 0.000 0.633 235 G N -1.002 107.943 108.800 0.242 0.000 2.146 235 G HA2 0.436 4.389 3.960 -0.012 0.000 0.261 235 G HA3 0.436 4.389 3.960 -0.012 0.000 0.261 235 G C -1.032 173.919 174.900 0.086 0.000 1.745 235 G CA -0.346 44.843 45.100 0.147 0.000 0.905 235 G HN 1.344 nan 8.290 nan 0.000 0.746 236 S N 0.111 115.846 115.700 0.058 0.000 3.715 236 S HA -0.126 4.337 4.470 -0.012 0.000 0.677 236 S C -0.165 174.466 174.600 0.050 0.000 0.537 236 S CA 0.871 59.112 58.200 0.068 0.000 1.443 236 S CB -0.739 62.524 63.200 0.105 0.000 0.888 236 S HN 0.899 nan 8.310 nan 0.000 1.014 237 E N 1.648 121.852 120.200 0.008 0.000 2.070 237 E HA 0.411 4.753 4.350 -0.012 0.000 0.261 237 E C -0.191 176.431 176.600 0.037 0.000 0.926 237 E CA -0.653 55.736 56.400 -0.018 0.000 0.760 237 E CB 1.154 30.821 29.700 -0.056 0.000 1.133 237 E HN 0.332 nan 8.360 nan 0.000 0.420 238 V N 4.387 124.275 119.914 -0.044 0.000 2.481 238 V HA 0.241 4.353 4.120 -0.012 0.000 0.286 238 V C -2.145 173.898 176.094 -0.085 0.000 1.042 238 V CA -2.394 59.875 62.300 -0.052 0.000 0.928 238 V CB 1.255 32.970 31.823 -0.181 0.000 0.986 238 V HN 0.502 nan 8.190 nan 0.000 0.462 239 P HA 0.193 nan 4.420 nan 0.000 0.267 239 P C -0.487 176.657 177.300 -0.260 0.000 1.209 239 P CA 0.177 63.048 63.100 -0.382 0.000 0.763 239 P CB 0.250 31.788 31.700 -0.268 0.000 0.816 240 I N 2.794 123.212 120.570 -0.254 0.000 2.291 240 I HA 0.297 4.459 4.170 -0.012 0.000 0.292 240 I C 1.103 177.217 176.117 -0.005 0.000 1.064 240 I CA 0.237 61.489 61.300 -0.079 0.000 1.269 240 I CB 0.713 38.701 38.000 -0.020 0.000 1.418 240 I HN 0.390 nan 8.210 nan 0.000 0.485 241 A N 4.767 127.588 122.820 0.001 0.000 2.474 241 A HA 0.591 4.904 4.320 -0.012 0.000 0.221 241 A C 0.739 178.306 177.584 -0.029 0.000 1.298 241 A CA 0.118 52.081 52.037 -0.123 0.000 1.008 241 A CB 0.546 19.464 19.000 -0.135 0.000 1.217 241 A HN 0.667 nan 8.150 nan 0.000 0.553 242 G N -0.466 108.428 108.800 0.158 0.000 2.620 242 G HA2 0.599 4.551 3.960 -0.012 0.000 0.301 242 G HA3 0.599 4.551 3.960 -0.012 0.000 0.301 242 G C -1.160 173.865 174.900 0.208 0.000 1.347 242 G CA -0.479 44.719 45.100 0.164 0.000 0.971 242 G HN 0.285 nan 8.290 nan 0.000 0.488 243 M N 1.271 120.959 119.600 0.147 0.000 2.325 243 M HA 0.677 5.149 4.480 -0.012 0.000 0.285 243 M C -1.305 174.986 176.300 -0.016 0.000 1.119 243 M CA -0.218 55.088 55.300 0.010 0.000 0.959 243 M CB 2.095 34.578 32.600 -0.194 0.000 1.737 243 M HN 1.277 nan 8.290 nan 0.000 0.486 244 A N 2.685 125.493 122.820 -0.019 0.000 2.608 244 A HA 0.803 5.115 4.320 -0.012 0.000 0.292 244 A C -0.541 177.045 177.584 0.003 0.000 1.066 244 A CA -0.339 51.696 52.037 -0.004 0.000 0.676 244 A CB 0.991 19.992 19.000 0.001 0.000 1.277 244 A HN 1.064 nan 8.150 nan 0.000 0.413 245 G N 0.232 109.036 108.800 0.006 0.000 2.554 245 G HA2 0.358 4.310 3.960 -0.012 0.000 0.238 245 G HA3 0.358 4.310 3.960 -0.012 0.000 0.238 245 G C 0.526 175.422 174.900 -0.007 0.000 1.259 245 G CA 0.574 45.670 45.100 -0.006 0.000 0.843 245 G HN 0.948 nan 8.290 nan 0.000 0.582 246 D N 0.649 121.034 120.400 -0.026 0.000 2.116 246 D HA -0.202 4.430 4.640 -0.012 0.000 0.193 246 D C 1.886 178.176 176.300 -0.017 0.000 0.998 246 D CA 1.407 55.400 54.000 -0.012 0.000 0.836 246 D CB -0.187 40.614 40.800 0.000 0.000 0.951 246 D HN 0.358 nan 8.370 nan 0.000 0.449 247 Q N 0.007 119.761 119.800 -0.077 0.000 2.119 247 Q HA -0.087 4.245 4.340 -0.012 0.000 0.201 247 Q C 2.313 178.342 176.000 0.049 0.000 0.972 247 Q CA 1.233 57.014 55.803 -0.037 0.000 0.847 247 Q CB -0.407 28.250 28.738 -0.133 0.000 0.903 247 Q HN 0.488 nan 8.270 nan 0.000 0.433 248 Q N 0.529 120.366 119.800 0.061 0.000 2.079 248 Q HA -0.006 4.327 4.340 -0.012 0.000 0.200 248 Q C 2.066 178.159 176.000 0.155 0.000 0.974 248 Q CA 1.540 57.427 55.803 0.139 0.000 0.840 248 Q CB -0.430 28.397 28.738 0.149 0.000 0.898 248 Q HN 0.418 nan 8.270 nan 0.000 0.430 249 A N 0.852 123.729 122.820 0.095 0.000 1.917 249 A HA -0.206 4.107 4.320 -0.012 0.000 0.219 249 A C 2.271 179.922 177.584 0.112 0.000 1.182 249 A CA 1.855 53.946 52.037 0.090 0.000 0.633 249 A CB -1.067 17.960 19.000 0.045 0.000 0.819 249 A HN 0.403 nan 8.150 nan 0.000 0.448 250 A N -0.674 122.197 122.820 0.084 0.000 1.902 250 A HA -0.026 4.286 4.320 -0.012 0.000 0.217 250 A C 2.132 179.759 177.584 0.072 0.000 1.181 250 A CA 1.698 53.776 52.037 0.069 0.000 0.623 250 A CB -0.629 18.411 19.000 0.066 0.000 0.818 250 A HN 0.676 nan 8.150 nan 0.000 0.443 251 L N -1.706 119.582 121.223 0.107 0.000 2.012 251 L HA -0.142 4.191 4.340 -0.012 0.000 0.210 251 L C 2.222 179.134 176.870 0.070 0.000 1.073 251 L CA 2.268 57.172 54.840 0.108 0.000 0.748 251 L CB -0.677 41.501 42.059 0.199 0.000 0.891 251 L HN 0.413 nan 8.230 nan 0.000 0.431 252 F N 0.119 120.062 119.950 -0.011 0.000 2.113 252 F HA -0.035 4.485 4.527 -0.013 0.000 0.297 252 F C 2.314 178.117 175.800 0.006 0.000 1.103 252 F CA 1.665 59.645 58.000 -0.033 0.000 1.248 252 F CB -0.922 38.035 39.000 -0.072 0.000 0.999 252 F HN 0.162 nan 8.300 nan 0.000 0.475 253 G N -0.697 108.206 108.800 0.171 0.000 2.507 253 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.221 253 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.221 253 G C 1.432 176.307 174.900 -0.041 0.000 1.119 253 G CA 0.762 45.870 45.100 0.014 0.000 0.751 253 G HN 0.364 nan 8.290 nan 0.000 0.574 254 Q N -0.750 118.986 119.800 -0.106 0.000 2.444 254 Q HA 0.208 4.540 4.340 -0.012 0.000 0.206 254 Q C 1.128 176.920 176.000 -0.347 0.000 0.948 254 Q CA 0.002 55.712 55.803 -0.155 0.000 0.946 254 Q CB -0.038 28.638 28.738 -0.104 0.000 1.027 254 Q HN 0.630 nan 8.270 nan 0.000 0.513 255 M N -0.406 118.811 119.600 -0.640 0.000 2.360 255 M HA -0.234 4.239 4.480 -0.012 0.000 0.202 255 M C -0.187 175.347 176.300 -1.277 0.000 0.390 255 M CA 0.536 54.932 55.300 -1.506 0.000 0.470 255 M CB -1.505 30.502 32.600 -0.989 0.000 1.637 255 M HN 0.118 nan 8.290 nan 0.000 0.885 256 A N -0.125 122.237 122.820 -0.764 0.000 3.004 256 A HA 0.509 4.821 4.320 -0.012 0.000 0.286 256 A C 0.396 177.870 177.584 -0.184 0.000 1.632 256 A CA -0.326 51.501 52.037 -0.350 0.000 1.339 256 A CB -0.591 18.335 19.000 -0.122 0.000 1.136 256 A HN 0.494 nan 8.150 nan 0.000 0.577 257 F N 0.067 119.967 119.950 -0.082 0.000 2.714 257 F HA 0.171 4.691 4.527 -0.012 0.000 0.294 257 F C 1.088 176.888 175.800 0.000 0.000 1.120 257 F CA -0.097 57.864 58.000 -0.066 0.000 1.398 257 F CB 0.106 38.983 39.000 -0.204 0.000 1.120 257 F HN 0.358 nan 8.300 nan 0.000 0.589 258 E N 1.002 121.301 120.200 0.165 0.000 2.227 258 E HA 0.146 4.489 4.350 -0.012 0.000 0.268 258 E C -0.216 176.456 176.600 0.120 0.000 0.990 258 E CA -0.778 55.701 56.400 0.132 0.000 0.856 258 E CB 1.699 31.449 29.700 0.083 0.000 1.159 258 E HN 0.008 nan 8.360 nan 0.000 0.401 259 K N 0.042 120.514 120.400 0.121 0.000 2.448 259 K HA 0.089 4.401 4.320 -0.012 0.000 0.278 259 K C 0.797 177.439 176.600 0.071 0.000 1.009 259 K CA 1.147 57.496 56.287 0.103 0.000 0.995 259 K CB 0.029 32.586 32.500 0.095 0.000 0.917 259 K HN 0.699 nan 8.250 nan 0.000 0.481 260 G N 3.357 112.197 108.800 0.066 0.000 2.258 260 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.233 260 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.233 260 G C 0.173 175.096 174.900 0.038 0.000 1.006 260 G CA 0.157 45.285 45.100 0.047 0.000 0.620 260 G HN 0.575 nan 8.290 nan 0.000 0.511 261 M N 0.885 120.508 119.600 0.037 0.000 2.239 261 M HA 0.584 5.057 4.480 -0.012 0.000 0.348 261 M C 0.249 176.564 176.300 0.026 0.000 1.239 261 M CA 0.522 55.831 55.300 0.016 0.000 1.114 261 M CB 1.193 33.788 32.600 -0.009 0.000 1.641 261 M HN 0.345 nan 8.290 nan 0.000 0.453 262 I N 3.298 123.877 120.570 0.015 0.000 2.722 262 I HA 0.557 4.720 4.170 -0.012 0.000 0.295 262 I C -1.372 174.756 176.117 0.019 0.000 1.161 262 I CA -0.738 60.578 61.300 0.026 0.000 1.032 262 I CB 1.974 39.989 38.000 0.025 0.000 1.244 262 I HN 0.724 nan 8.210 nan 0.000 0.421 263 K N 4.560 124.977 120.400 0.028 0.000 2.480 263 K HA 0.603 4.916 4.320 -0.012 0.000 0.258 263 K C -1.498 175.112 176.600 0.017 0.000 0.990 263 K CA -0.769 55.535 56.287 0.028 0.000 0.857 263 K CB 1.321 33.839 32.500 0.030 0.000 1.384 263 K HN 0.380 nan 8.250 nan 0.000 0.446 264 N N -0.263 118.442 118.700 0.009 0.000 2.295 264 N HA 0.448 5.180 4.740 -0.012 0.000 0.293 264 N C -1.639 173.808 175.510 -0.104 0.000 1.040 264 N CA -0.412 52.573 53.050 -0.107 0.000 0.840 264 N CB 2.254 40.605 38.487 -0.227 0.000 1.468 264 N HN 0.690 nan 8.380 nan 0.000 0.478 265 T N 3.337 117.815 114.554 -0.126 0.000 2.770 265 T HA 0.358 4.701 4.350 -0.012 0.000 0.283 265 T C -0.793 173.841 174.700 -0.111 0.000 0.988 265 T CA -0.164 61.937 62.100 0.001 0.000 0.957 265 T CB 0.107 69.038 68.868 0.106 0.000 0.930 265 T HN 0.258 nan 8.240 nan 0.000 0.443 266 Y N 2.175 122.517 120.300 0.069 0.000 2.434 266 Y HA 0.601 5.143 4.550 -0.013 0.000 0.341 266 Y C 0.976 176.930 175.900 0.089 0.000 0.965 266 Y CA -0.380 57.748 58.100 0.047 0.000 1.205 266 Y CB 1.115 39.578 38.460 0.005 0.000 1.121 266 Y HN 0.893 nan 8.280 nan 0.000 0.507 267 G N 0.498 109.430 108.800 0.219 0.000 3.187 267 G HA2 0.111 4.064 3.960 -0.012 0.000 0.175 267 G HA3 0.111 4.064 3.960 -0.012 0.000 0.175 267 G C 0.631 175.680 174.900 0.248 0.000 1.112 267 G CA -0.255 44.985 45.100 0.233 0.000 0.821 267 G HN 0.306 nan 8.290 nan 0.000 0.636 268 T N 0.493 115.238 114.554 0.318 0.000 2.684 268 T HA 0.106 4.449 4.350 -0.012 0.000 0.267 268 T C 1.300 176.238 174.700 0.397 0.000 1.036 268 T CA 1.788 64.108 62.100 0.368 0.000 1.148 268 T CB -0.554 68.590 68.868 0.461 0.000 0.863 268 T HN 0.714 nan 8.240 nan 0.000 0.436 269 G N -0.410 108.677 108.800 0.477 0.000 2.601 269 G HA2 0.677 4.630 3.960 -0.012 0.000 0.317 269 G HA3 0.677 4.630 3.960 -0.012 0.000 0.317 269 G C -1.341 173.435 174.900 -0.206 0.000 1.246 269 G CA -0.319 44.856 45.100 0.126 0.000 1.012 269 G HN 0.492 nan 8.290 nan 0.000 0.494 270 A N -0.843 121.553 122.820 -0.707 0.000 2.365 270 A HA 0.825 5.138 4.320 -0.012 0.000 0.318 270 A C -1.746 175.228 177.584 -1.018 0.000 1.091 270 A CA -0.572 51.077 52.037 -0.648 0.000 0.763 270 A CB 1.085 19.776 19.000 -0.515 0.000 1.248 270 A HN 0.542 nan 8.150 nan 0.000 0.442 271 F N 1.666 121.492 119.950 -0.208 0.000 2.745 271 F HA 0.436 4.955 4.527 -0.013 0.000 0.343 271 F C -0.519 175.210 175.800 -0.118 0.000 1.196 271 F CA -0.338 57.586 58.000 -0.127 0.000 1.021 271 F CB 1.615 40.571 39.000 -0.074 0.000 1.297 271 F HN 0.319 nan 8.300 nan 0.000 0.486 272 I N 4.292 124.870 120.570 0.014 0.000 2.352 272 I HA 0.423 4.585 4.170 -0.012 0.000 0.290 272 I C -0.436 175.732 176.117 0.085 0.000 1.036 272 I CA -0.375 60.931 61.300 0.010 0.000 1.336 272 I CB 0.922 38.903 38.000 -0.031 0.000 1.407 272 I HN 0.210 nan 8.210 nan 0.000 0.497 273 V N 7.209 127.174 119.914 0.084 0.000 2.531 273 V HA 0.481 4.593 4.120 -0.012 0.000 0.301 273 V C -0.247 175.902 176.094 0.091 0.000 1.034 273 V CA -0.694 61.671 62.300 0.108 0.000 0.865 273 V CB 1.745 33.642 31.823 0.124 0.000 0.995 273 V HN 0.722 nan 8.190 nan 0.000 0.424 274 M N 4.303 123.960 119.600 0.095 0.000 2.294 274 M HA 0.531 5.003 4.480 -0.012 0.000 0.335 274 M C -0.399 175.963 176.300 0.105 0.000 1.079 274 M CA -0.474 54.877 55.300 0.086 0.000 0.982 274 M CB 1.411 34.053 32.600 0.071 0.000 1.651 274 M HN 0.727 nan 8.290 nan 0.000 0.437 275 N N 2.592 121.358 118.700 0.111 0.000 2.452 275 N HA 0.077 4.809 4.740 -0.012 0.000 0.266 275 N C 0.208 175.789 175.510 0.119 0.000 1.175 275 N CA 0.450 53.580 53.050 0.133 0.000 0.945 275 N CB 1.013 39.598 38.487 0.164 0.000 1.063 275 N HN 0.802 nan 8.380 nan 0.000 0.472 276 T N 0.548 115.178 114.554 0.126 0.000 3.085 276 T HA 0.381 4.723 4.350 -0.012 0.000 0.264 276 T C 0.916 175.689 174.700 0.122 0.000 1.019 276 T CA 0.248 62.414 62.100 0.110 0.000 0.910 276 T CB -0.393 68.532 68.868 0.095 0.000 1.059 276 T HN 0.678 nan 8.240 nan 0.000 0.542 277 G N 2.165 111.066 108.800 0.168 0.000 2.645 277 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.239 277 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.239 277 G C 0.328 175.274 174.900 0.076 0.000 1.331 277 G CA 0.042 45.252 45.100 0.184 0.000 0.890 277 G HN 0.382 nan 8.290 nan 0.000 0.572 278 E N 0.971 121.140 120.200 -0.052 0.000 2.274 278 E HA 0.031 4.374 4.350 -0.012 0.000 0.194 278 E C 1.206 177.818 176.600 0.021 0.000 0.996 278 E CA 1.134 57.452 56.400 -0.137 0.000 0.840 278 E CB 0.016 29.571 29.700 -0.243 0.000 0.772 278 E HN 0.734 nan 8.360 nan 0.000 0.491 279 E N 1.859 122.055 120.200 -0.007 0.000 2.197 279 E HA 0.259 4.602 4.350 -0.012 0.000 0.281 279 E C -2.585 173.931 176.600 -0.141 0.000 0.995 279 E CA -2.742 53.605 56.400 -0.088 0.000 0.808 279 E CB 1.132 30.784 29.700 -0.079 0.000 1.093 279 E HN -0.280 nan 8.360 nan 0.000 0.394 280 P HA -0.155 nan 4.420 nan 0.000 0.272 280 P C -0.642 176.583 177.300 -0.125 0.000 1.239 280 P CA 0.069 62.949 63.100 -0.366 0.000 0.807 280 P CB 0.344 31.717 31.700 -0.545 0.000 0.951 281 Q N 0.079 119.847 119.800 -0.055 0.000 2.340 281 Q HA 0.133 4.465 4.340 -0.012 0.000 0.249 281 Q C 0.429 176.418 176.000 -0.018 0.000 0.957 281 Q CA -0.026 55.770 55.803 -0.011 0.000 0.882 281 Q CB 0.157 28.910 28.738 0.025 0.000 1.235 281 Q HN 0.105 nan 8.270 nan 0.000 0.439 282 L N 1.600 122.818 121.223 -0.008 0.000 1.932 282 L HA -0.052 4.280 4.340 -0.012 0.000 0.217 282 L C 0.940 177.816 176.870 0.011 0.000 1.077 282 L CA 1.771 56.607 54.840 -0.006 0.000 0.765 282 L CB -1.146 40.911 42.059 -0.003 0.000 0.888 282 L HN 0.642 nan 8.230 nan 0.000 0.433 283 S N -0.415 115.299 115.700 0.023 0.000 2.475 283 S HA 0.185 4.647 4.470 -0.012 0.000 0.281 283 S C 0.260 174.894 174.600 0.056 0.000 1.198 283 S CA -0.545 57.678 58.200 0.038 0.000 1.063 283 S CB 0.576 63.797 63.200 0.034 0.000 0.972 283 S HN 0.469 nan 8.310 nan 0.000 0.486 284 D N 2.973 123.422 120.400 0.082 0.000 2.340 284 D HA 0.003 4.636 4.640 -0.012 0.000 0.217 284 D C 0.479 176.839 176.300 0.100 0.000 1.081 284 D CA -0.245 53.824 54.000 0.114 0.000 0.842 284 D CB -0.401 40.509 40.800 0.182 0.000 0.934 284 D HN 0.504 nan 8.370 nan 0.000 0.511 285 N N 1.535 120.276 118.700 0.069 0.000 2.411 285 N HA -0.108 4.624 4.740 -0.012 0.000 0.261 285 N C -0.408 175.150 175.510 0.080 0.000 1.248 285 N CA 0.607 53.685 53.050 0.047 0.000 0.885 285 N CB 0.287 38.796 38.487 0.037 0.000 1.062 285 N HN -0.031 nan 8.380 nan 0.000 0.471 286 D N 1.021 121.479 120.400 0.096 0.000 3.079 286 D HA -0.180 4.452 4.640 -0.012 0.000 0.214 286 D C -0.593 175.963 176.300 0.428 0.000 1.145 286 D CA 0.909 55.049 54.000 0.233 0.000 0.958 286 D CB -1.025 39.859 40.800 0.139 0.000 1.117 286 D HN 0.472 nan 8.370 nan 0.000 0.416 287 L N -0.836 120.561 121.223 0.289 0.000 2.277 287 L HA 0.571 4.903 4.340 -0.012 0.000 0.254 287 L C 0.129 177.129 176.870 0.218 0.000 1.044 287 L CA -1.142 53.912 54.840 0.357 0.000 0.842 287 L CB 1.597 43.793 42.059 0.228 0.000 1.422 287 L HN -0.217 nan 8.230 nan 0.000 0.422 288 L N 0.120 121.496 121.223 0.255 0.000 2.322 288 L HA 0.483 4.816 4.340 -0.012 0.000 0.279 288 L C -0.375 176.572 176.870 0.128 0.000 1.036 288 L CA -0.412 54.515 54.840 0.145 0.000 0.807 288 L CB 1.754 43.937 42.059 0.206 0.000 1.226 288 L HN 0.516 nan 8.230 nan 0.000 0.433 289 T N 0.999 115.590 114.554 0.060 0.000 2.767 289 T HA 0.424 4.766 4.350 -0.012 0.000 0.284 289 T C -0.085 174.630 174.700 0.025 0.000 0.973 289 T CA -0.192 61.927 62.100 0.032 0.000 0.996 289 T CB 1.469 70.305 68.868 -0.053 0.000 0.927 289 T HN 0.622 nan 8.240 nan 0.000 0.456 290 T N 2.381 116.988 114.554 0.088 0.000 2.865 290 T HA 0.643 4.986 4.350 -0.012 0.000 0.294 290 T C -0.788 173.969 174.700 0.094 0.000 1.119 290 T CA -0.721 61.425 62.100 0.077 0.000 1.007 290 T CB 0.810 69.726 68.868 0.079 0.000 1.225 290 T HN 0.447 nan 8.240 nan 0.000 0.515 291 I N 2.666 123.238 120.570 0.002 0.000 2.352 291 I HA 0.301 4.464 4.170 -0.012 0.000 0.290 291 I C 1.661 177.745 176.117 -0.055 0.000 1.036 291 I CA -0.231 60.972 61.300 -0.160 0.000 1.336 291 I CB 1.352 39.218 38.000 -0.224 0.000 1.407 291 I HN 0.900 nan 8.210 nan 0.000 0.497 292 G N 6.589 115.340 108.800 -0.081 0.000 2.424 292 G HA2 -0.067 3.886 3.960 -0.012 0.000 0.214 292 G HA3 -0.067 3.886 3.960 -0.012 0.000 0.214 292 G C -0.081 174.953 174.900 0.223 0.000 1.202 292 G CA 0.824 45.963 45.100 0.065 0.000 0.793 292 G HN 0.704 nan 8.290 nan 0.000 0.534 293 Y N -3.623 116.741 120.300 0.108 0.000 2.583 293 Y HA 0.564 5.107 4.550 -0.013 0.000 0.330 293 Y C -0.406 175.596 175.900 0.171 0.000 1.185 293 Y CA -1.459 56.716 58.100 0.124 0.000 1.107 293 Y CB 0.499 39.035 38.460 0.127 0.000 1.344 293 Y HN 0.269 nan 8.280 nan 0.000 0.463 294 G N 2.416 111.431 108.800 0.359 0.000 2.422 294 G HA2 0.695 4.647 3.960 -0.012 0.000 0.317 294 G HA3 0.695 4.647 3.960 -0.012 0.000 0.317 294 G C -1.130 173.987 174.900 0.362 0.000 1.210 294 G CA -0.886 44.413 45.100 0.330 0.000 0.930 294 G HN 1.191 nan 8.290 nan 0.000 0.468 295 I N -1.109 119.681 120.570 0.366 0.000 2.918 295 I HA 0.535 4.697 4.170 -0.012 0.000 0.301 295 I C -0.166 176.094 176.117 0.238 0.000 1.312 295 I CA -1.351 60.107 61.300 0.263 0.000 1.007 295 I CB 2.001 40.137 38.000 0.227 0.000 1.281 295 I HN 0.623 nan 8.210 nan 0.000 0.440 296 N N 2.958 121.746 118.700 0.147 0.000 2.735 296 N HA -0.163 4.570 4.740 -0.012 0.000 0.248 296 N C 0.952 176.527 175.510 0.108 0.000 1.083 296 N CA 0.937 54.056 53.050 0.116 0.000 0.703 296 N CB -0.998 37.567 38.487 0.130 0.000 1.005 296 N HN 1.503 nan 8.380 nan 0.000 0.550 297 G N -1.137 107.725 108.800 0.104 0.000 2.189 297 G HA2 -0.392 3.560 3.960 -0.012 0.000 0.267 297 G HA3 -0.392 3.560 3.960 -0.012 0.000 0.267 297 G C 0.096 175.024 174.900 0.047 0.000 0.975 297 G CA 1.250 46.396 45.100 0.078 0.000 0.644 297 G HN 0.510 nan 8.290 nan 0.000 0.537 298 K N -0.920 119.515 120.400 0.057 0.000 2.238 298 K HA 0.759 5.071 4.320 -0.012 0.000 0.239 298 K C -0.494 176.010 176.600 -0.161 0.000 0.987 298 K CA -0.902 55.335 56.287 -0.083 0.000 0.857 298 K CB 2.725 35.145 32.500 -0.133 0.000 1.154 298 K HN 0.057 nan 8.250 nan 0.000 0.439 299 V N 2.305 121.965 119.914 -0.424 0.000 2.483 299 V HA 0.291 4.404 4.120 -0.012 0.000 0.297 299 V C -1.482 174.150 176.094 -0.770 0.000 1.027 299 V CA -0.893 61.083 62.300 -0.540 0.000 0.855 299 V CB 0.780 32.211 31.823 -0.654 0.000 0.995 299 V HN 0.580 nan 8.190 nan 0.000 0.424 300 Y N 4.188 124.177 120.300 -0.518 0.000 2.335 300 Y HA 0.576 5.118 4.550 -0.013 0.000 0.339 300 Y C 0.057 175.642 175.900 -0.525 0.000 0.987 300 Y CA -0.372 57.429 58.100 -0.498 0.000 1.140 300 Y CB 0.849 38.801 38.460 -0.846 0.000 1.173 300 Y HN 0.533 nan 8.280 nan 0.000 0.486 301 Y N 1.510 121.739 120.300 -0.118 0.000 2.340 301 Y HA 0.708 5.250 4.550 -0.013 0.000 0.327 301 Y C 0.314 176.202 175.900 -0.020 0.000 1.321 301 Y CA -0.646 57.405 58.100 -0.081 0.000 1.433 301 Y CB 1.107 39.513 38.460 -0.091 0.000 1.373 301 Y HN 0.586 nan 8.280 nan 0.000 0.538 302 A N 0.697 123.625 122.820 0.179 0.000 2.594 302 A HA 0.660 4.972 4.320 -0.012 0.000 0.295 302 A C -1.935 175.728 177.584 0.132 0.000 1.071 302 A CA -0.761 51.358 52.037 0.136 0.000 0.685 302 A CB 1.061 20.135 19.000 0.123 0.000 1.285 302 A HN 0.661 nan 8.150 nan 0.000 0.405 303 L N 1.120 122.416 121.223 0.121 0.000 2.309 303 L HA 0.649 4.982 4.340 -0.012 0.000 0.282 303 L C 0.173 177.132 176.870 0.148 0.000 1.036 303 L CA -0.246 54.670 54.840 0.126 0.000 0.806 303 L CB 1.646 43.769 42.059 0.107 0.000 1.220 303 L HN 0.909 nan 8.230 nan 0.000 0.429 304 E N 1.696 122.009 120.200 0.190 0.000 2.314 304 E HA 0.584 4.927 4.350 -0.012 0.000 0.272 304 E C -1.100 175.677 176.600 0.295 0.000 0.884 304 E CA -0.739 55.800 56.400 0.231 0.000 0.753 304 E CB 2.268 32.130 29.700 0.270 0.000 1.213 304 E HN 0.656 nan 8.360 nan 0.000 0.432 305 G N 1.829 110.761 108.800 0.219 0.000 2.557 305 G HA2 0.440 4.393 3.960 -0.012 0.000 0.310 305 G HA3 0.440 4.393 3.960 -0.012 0.000 0.310 305 G C -0.984 173.935 174.900 0.030 0.000 1.328 305 G CA -0.512 44.683 45.100 0.158 0.000 0.945 305 G HN 0.342 nan 8.290 nan 0.000 0.494 306 S N 1.527 117.198 115.700 -0.049 0.000 2.442 306 S HA 0.503 4.965 4.470 -0.012 0.000 0.297 306 S C -0.091 174.008 174.600 -0.835 0.000 1.131 306 S CA -0.426 57.629 58.200 -0.243 0.000 1.092 306 S CB 1.318 64.628 63.200 0.184 0.000 0.998 306 S HN 0.501 nan 8.310 nan 0.000 0.478 307 I N 3.807 123.831 120.570 -0.911 0.000 2.371 307 I HA 0.252 4.415 4.170 -0.012 0.000 0.282 307 I C 0.114 175.829 176.117 -0.669 0.000 1.031 307 I CA -0.498 60.334 61.300 -0.780 0.000 1.180 307 I CB 0.553 38.255 38.000 -0.496 0.000 1.336 307 I HN 0.555 nan 8.210 nan 0.000 0.467 308 F N 4.760 124.579 119.950 -0.218 0.000 2.126 308 F HA -0.086 4.434 4.527 -0.013 0.000 0.299 308 F C 1.222 177.100 175.800 0.129 0.000 1.096 308 F CA 0.784 58.812 58.000 0.046 0.000 1.255 308 F CB -0.386 38.656 39.000 0.071 0.000 0.997 308 F HN 0.114 nan 8.300 nan 0.000 0.479 309 V N -0.083 119.923 119.914 0.154 0.000 2.313 309 V HA 0.699 4.811 4.120 -0.012 0.000 0.278 309 V C 0.247 176.351 176.094 0.017 0.000 1.017 309 V CA -0.061 62.295 62.300 0.094 0.000 0.823 309 V CB 0.491 32.273 31.823 -0.068 0.000 1.010 309 V HN 0.251 nan 8.190 nan 0.000 0.443 310 A N 4.247 127.113 122.820 0.076 0.000 1.936 310 A HA 0.589 4.902 4.320 -0.012 0.000 0.197 310 A C 1.982 179.639 177.584 0.122 0.000 2.189 310 A CA 0.747 52.822 52.037 0.062 0.000 1.491 310 A CB -0.901 18.119 19.000 0.034 0.000 1.021 310 A HN 0.790 nan 8.150 nan 0.000 0.537 311 G N 0.687 109.581 108.800 0.156 0.000 2.505 311 G HA2 -0.276 3.676 3.960 -0.012 0.000 0.220 311 G HA3 -0.276 3.676 3.960 -0.012 0.000 0.220 311 G C 1.804 176.818 174.900 0.190 0.000 1.145 311 G CA 2.398 47.598 45.100 0.167 0.000 0.761 311 G HN 1.168 nan 8.290 nan 0.000 0.571 312 S N 0.798 116.630 115.700 0.220 0.000 2.474 312 S HA 0.262 4.724 4.470 -0.012 0.000 0.235 312 S C 2.459 177.259 174.600 0.334 0.000 0.997 312 S CA 1.267 59.618 58.200 0.251 0.000 0.949 312 S CB -0.197 63.155 63.200 0.252 0.000 0.766 312 S HN 0.627 nan 8.310 nan 0.000 0.517 313 A N 2.120 125.114 122.820 0.291 0.000 1.930 313 A HA 0.137 4.450 4.320 -0.012 0.000 0.217 313 A C 2.124 179.961 177.584 0.422 0.000 1.175 313 A CA 1.293 53.565 52.037 0.391 0.000 0.627 313 A CB -0.710 18.405 19.000 0.191 0.000 0.815 313 A HN 0.589 nan 8.150 nan 0.000 0.443 314 I N -0.332 120.396 120.570 0.263 0.000 2.315 314 I HA -0.284 3.878 4.170 -0.012 0.000 0.248 314 I C 2.656 178.876 176.117 0.172 0.000 1.117 314 I CA 1.266 62.682 61.300 0.194 0.000 1.404 314 I CB -0.460 37.616 38.000 0.127 0.000 1.071 314 I HN 0.407 nan 8.210 nan 0.000 0.419 315 Q N -0.205 119.708 119.800 0.190 0.000 2.084 315 Q HA -0.265 4.067 4.340 -0.012 0.000 0.202 315 Q C 2.034 178.132 176.000 0.164 0.000 0.978 315 Q CA 1.987 57.878 55.803 0.147 0.000 0.844 315 Q CB -0.432 28.393 28.738 0.145 0.000 0.898 315 Q HN 0.625 nan 8.270 nan 0.000 0.426 316 W N 1.746 123.089 121.300 0.073 0.000 2.358 316 W HA -0.152 4.502 4.660 -0.009 0.000 0.303 316 W C 1.519 178.056 176.519 0.029 0.000 1.208 316 W CA 1.187 58.543 57.345 0.018 0.000 1.274 316 W CB -0.276 29.230 29.460 0.076 0.000 1.138 316 W HN 0.017 nan 8.180 nan 0.000 0.515 317 L N 0.290 121.497 121.223 -0.027 0.000 2.042 317 L HA -0.238 4.095 4.340 -0.012 0.000 0.210 317 L C 2.844 179.577 176.870 -0.228 0.000 1.076 317 L CA 1.903 56.603 54.840 -0.234 0.000 0.749 317 L CB -0.965 41.096 42.059 0.002 0.000 0.893 317 L HN 0.030 nan 8.230 nan 0.000 0.432 318 R N 0.064 120.500 120.500 -0.107 0.000 2.055 318 R HA -0.137 4.196 4.340 -0.012 0.000 0.228 318 R C 1.735 177.959 176.300 -0.126 0.000 1.143 318 R CA 1.878 57.923 56.100 -0.091 0.000 0.945 318 R CB 0.020 30.302 30.300 -0.030 0.000 0.841 318 R HN 0.313 nan 8.270 nan 0.000 0.429 319 D N -1.334 118.997 120.400 -0.115 0.000 2.277 319 D HA 0.031 4.664 4.640 -0.012 0.000 0.209 319 D C 1.487 177.690 176.300 -0.163 0.000 0.970 319 D CA 1.080 55.016 54.000 -0.107 0.000 0.874 319 D CB -0.023 40.740 40.800 -0.061 0.000 0.982 319 D HN 0.432 nan 8.370 nan 0.000 0.504 320 G N 0.730 109.364 108.800 -0.276 0.000 2.557 320 G HA2 -0.020 3.932 3.960 -0.012 0.000 0.213 320 G HA3 -0.020 3.932 3.960 -0.012 0.000 0.213 320 G C 1.553 176.203 174.900 -0.417 0.000 1.221 320 G CA -0.118 44.782 45.100 -0.333 0.000 0.832 320 G HN 0.149 nan 8.290 nan 0.000 0.556 321 L N -0.486 120.311 121.223 -0.710 0.000 2.291 321 L HA 0.161 4.493 4.340 -0.012 0.000 0.214 321 L C 1.188 177.845 176.870 -0.355 0.000 1.120 321 L CA 0.288 54.792 54.840 -0.559 0.000 0.799 321 L CB -0.175 41.420 42.059 -0.774 0.000 0.925 321 L HN 0.254 nan 8.230 nan 0.000 0.446 322 R N -0.599 119.719 120.500 -0.303 0.000 3.422 322 R HA -0.243 4.089 4.340 -0.012 0.000 0.267 322 R C 1.147 177.337 176.300 -0.185 0.000 1.074 322 R CA 0.722 56.702 56.100 -0.200 0.000 0.718 322 R CB -1.697 28.511 30.300 -0.153 0.000 1.157 322 R HN 0.426 nan 8.270 nan 0.000 0.440 323 M N 0.369 119.840 119.600 -0.215 0.000 2.501 323 M HA 0.171 4.644 4.480 -0.012 0.000 0.261 323 M C 0.640 176.869 176.300 -0.118 0.000 1.129 323 M CA 0.814 56.001 55.300 -0.189 0.000 1.126 323 M CB 0.674 33.123 32.600 -0.252 0.000 1.359 323 M HN 0.335 nan 8.290 nan 0.000 0.471 324 I N -3.007 117.503 120.570 -0.100 0.000 2.934 324 I HA 0.494 4.657 4.170 -0.012 0.000 0.306 324 I C 0.149 176.232 176.117 -0.056 0.000 1.110 324 I CA -0.740 60.524 61.300 -0.060 0.000 1.019 324 I CB 1.959 39.940 38.000 -0.032 0.000 1.227 324 I HN -0.105 nan 8.210 nan 0.000 0.434 325 E N 2.213 122.389 120.200 -0.040 0.000 2.060 325 E HA 0.052 4.394 4.350 -0.012 0.000 0.189 325 E C 0.581 177.167 176.600 -0.025 0.000 0.974 325 E CA 1.694 58.074 56.400 -0.034 0.000 0.808 325 E CB 0.275 29.958 29.700 -0.028 0.000 0.768 325 E HN 0.894 nan 8.360 nan 0.000 0.453 326 T N -3.888 110.656 114.554 -0.016 0.000 2.865 326 T HA 0.421 4.763 4.350 -0.012 0.000 0.294 326 T C 0.801 175.503 174.700 0.003 0.000 1.119 326 T CA -0.213 61.884 62.100 -0.006 0.000 1.007 326 T CB 1.296 70.163 68.868 -0.002 0.000 1.225 326 T HN -0.130 nan 8.240 nan 0.000 0.515 327 S N 1.190 116.899 115.700 0.014 0.000 2.356 327 S HA 0.034 4.496 4.470 -0.012 0.000 0.223 327 S C -0.931 173.681 174.600 0.021 0.000 1.032 327 S CA 1.476 59.692 58.200 0.027 0.000 1.005 327 S CB -1.500 61.725 63.200 0.041 0.000 0.867 327 S HN 0.685 nan 8.310 nan 0.000 0.449 328 P HA -0.195 nan 4.420 nan 0.000 0.217 328 P C 1.439 178.742 177.300 0.005 0.000 1.148 328 P CA 1.214 64.321 63.100 0.012 0.000 0.834 328 P CB -0.092 31.614 31.700 0.010 0.000 0.783 329 Q N 0.177 119.979 119.800 0.003 0.000 2.291 329 Q HA -0.161 4.171 4.340 -0.012 0.000 0.206 329 Q C 1.972 177.971 176.000 -0.002 0.000 0.976 329 Q CA 1.825 57.627 55.803 -0.002 0.000 0.875 329 Q CB -0.409 28.325 28.738 -0.007 0.000 0.927 329 Q HN 0.305 nan 8.270 nan 0.000 0.450 330 S N 0.005 115.708 115.700 0.004 0.000 2.368 330 S HA -0.210 4.253 4.470 -0.012 0.000 0.225 330 S C 1.836 176.432 174.600 -0.008 0.000 1.030 330 S CA 1.113 59.317 58.200 0.006 0.000 0.999 330 S CB -0.417 62.795 63.200 0.020 0.000 0.844 330 S HN 0.415 nan 8.310 nan 0.000 0.459 331 E N 1.560 121.753 120.200 -0.012 0.000 2.097 331 E HA -0.219 4.124 4.350 -0.012 0.000 0.196 331 E C 2.082 178.669 176.600 -0.021 0.000 1.000 331 E CA 1.649 58.036 56.400 -0.023 0.000 0.804 331 E CB -0.374 29.315 29.700 -0.018 0.000 0.740 331 E HN 0.835 nan 8.360 nan 0.000 0.454 332 E N -0.139 120.054 120.200 -0.013 0.000 2.072 332 E HA -0.114 4.229 4.350 -0.012 0.000 0.190 332 E C 2.521 179.114 176.600 -0.012 0.000 0.982 332 E CA 0.487 56.880 56.400 -0.011 0.000 0.803 332 E CB 0.004 29.699 29.700 -0.007 0.000 0.755 332 E HN 0.220 nan 8.360 nan 0.000 0.453 333 L N 0.515 121.732 121.223 -0.011 0.000 2.017 333 L HA -0.161 4.172 4.340 -0.012 0.000 0.208 333 L C 2.720 179.582 176.870 -0.014 0.000 1.073 333 L CA 1.192 56.027 54.840 -0.009 0.000 0.745 333 L CB -0.518 41.540 42.059 -0.002 0.000 0.894 333 L HN 0.170 nan 8.230 nan 0.000 0.432 334 A N 0.109 122.916 122.820 -0.023 0.000 1.940 334 A HA -0.189 4.123 4.320 -0.012 0.000 0.219 334 A C 2.489 180.044 177.584 -0.047 0.000 1.176 334 A CA 1.764 53.775 52.037 -0.044 0.000 0.631 334 A CB -0.741 18.218 19.000 -0.069 0.000 0.814 334 A HN 0.415 nan 8.150 nan 0.000 0.446 335 A N -0.480 122.318 122.820 -0.037 0.000 2.070 335 A HA -0.098 4.214 4.320 -0.012 0.000 0.220 335 A C 1.901 179.472 177.584 -0.021 0.000 1.159 335 A CA 1.567 53.586 52.037 -0.030 0.000 0.656 335 A CB -0.316 18.672 19.000 -0.020 0.000 0.800 335 A HN 0.553 nan 8.150 nan 0.000 0.453 336 K N -0.040 120.349 120.400 -0.018 0.000 2.404 336 K HA 0.329 4.642 4.320 -0.012 0.000 0.194 336 K C 0.454 177.047 176.600 -0.012 0.000 1.023 336 K CA 0.213 56.493 56.287 -0.012 0.000 1.094 336 K CB 0.135 32.630 32.500 -0.009 0.000 0.841 336 K HN 0.400 nan 8.250 nan 0.000 0.523 337 A N 1.715 124.523 122.820 -0.019 0.000 2.492 337 A HA 0.045 4.358 4.320 -0.012 0.000 0.254 337 A C 0.697 178.273 177.584 -0.013 0.000 1.091 337 A CA 0.134 52.161 52.037 -0.017 0.000 0.768 337 A CB 0.328 19.308 19.000 -0.033 0.000 1.028 337 A HN 0.036 nan 8.150 nan 0.000 0.498 338 K N 2.493 122.890 120.400 -0.006 0.000 2.355 338 K HA 0.115 4.428 4.320 -0.012 0.000 0.198 338 K C 1.156 177.756 176.600 0.001 0.000 1.039 338 K CA 0.697 56.983 56.287 -0.002 0.000 1.075 338 K CB 0.213 32.714 32.500 0.001 0.000 0.870 338 K HN 0.785 nan 8.250 nan 0.000 0.540 339 G N 1.497 110.296 108.800 -0.002 0.000 2.716 339 G HA2 -0.021 3.931 3.960 -0.012 0.000 0.251 339 G HA3 -0.021 3.931 3.960 -0.012 0.000 0.251 339 G C -0.038 174.863 174.900 0.001 0.000 1.224 339 G CA -0.297 44.804 45.100 0.001 0.000 0.891 339 G HN 0.033 nan 8.290 nan 0.000 0.561 340 D N -0.566 119.839 120.400 0.008 0.000 2.392 340 D HA -0.055 4.578 4.640 -0.012 0.000 0.228 340 D C 1.152 177.460 176.300 0.014 0.000 1.003 340 D CA 0.555 54.566 54.000 0.018 0.000 0.917 340 D CB -0.017 40.800 40.800 0.028 0.000 0.890 340 D HN 0.372 nan 8.370 nan 0.000 0.532 341 N N 0.457 119.147 118.700 -0.017 0.000 2.783 341 N HA -0.196 4.536 4.740 -0.012 0.000 0.247 341 N C -0.126 175.326 175.510 -0.097 0.000 1.089 341 N CA 0.911 53.930 53.050 -0.052 0.000 0.690 341 N CB -1.148 37.336 38.487 -0.005 0.000 0.991 341 N HN 0.682 nan 8.380 nan 0.000 0.552 342 E N -2.505 117.634 120.200 -0.103 0.000 2.583 342 E HA 0.216 4.559 4.350 -0.012 0.000 0.213 342 E C -0.061 176.453 176.600 -0.144 0.000 0.989 342 E CA -0.353 56.003 56.400 -0.073 0.000 0.991 342 E CB 0.489 30.219 29.700 0.050 0.000 1.040 342 E HN 0.089 nan 8.360 nan 0.000 0.481 343 V N 1.874 121.648 119.914 -0.234 0.000 2.465 343 V HA 0.255 4.367 4.120 -0.012 0.000 0.279 343 V C -0.994 174.882 176.094 -0.364 0.000 1.045 343 V CA -0.376 61.831 62.300 -0.155 0.000 0.938 343 V CB 0.143 31.913 31.823 -0.089 0.000 0.986 343 V HN 0.157 nan 8.190 nan 0.000 0.467 344 Y N 2.619 122.986 120.300 0.112 0.000 2.376 344 Y HA 0.638 5.180 4.550 -0.012 0.000 0.340 344 Y C -0.130 175.849 175.900 0.132 0.000 0.965 344 Y CA -0.826 57.379 58.100 0.175 0.000 1.078 344 Y CB 2.231 40.793 38.460 0.171 0.000 1.193 344 Y HN 0.332 nan 8.280 nan 0.000 0.452 345 V N 4.432 124.494 119.914 0.246 0.000 2.409 345 V HA 0.399 4.512 4.120 -0.012 0.000 0.291 345 V C -0.770 175.478 176.094 0.257 0.000 1.020 345 V CA -0.890 61.470 62.300 0.100 0.000 0.848 345 V CB 1.686 33.427 31.823 -0.137 0.000 0.990 345 V HN 0.530 nan 8.190 nan 0.000 0.430 346 V N 7.764 127.774 119.914 0.160 0.000 2.239 346 V HA 0.304 4.417 4.120 -0.012 0.000 0.267 346 V C -1.942 174.129 176.094 -0.039 0.000 1.056 346 V CA -1.322 61.044 62.300 0.109 0.000 0.830 346 V CB 1.485 33.271 31.823 -0.062 0.000 1.090 346 V HN 0.772 nan 8.190 nan 0.000 0.459 347 P HA 0.228 nan 4.420 nan 0.000 0.218 347 P C 0.307 177.178 177.300 -0.714 0.000 1.793 347 P CA -0.058 62.709 63.100 -0.554 0.000 0.941 347 P CB 0.508 31.881 31.700 -0.545 0.000 1.919 348 A N 0.689 123.302 122.820 -0.345 0.000 3.135 348 A HA 0.216 4.528 4.320 -0.012 0.000 0.253 348 A C 0.849 178.393 177.584 -0.066 0.000 1.638 348 A CA -0.449 51.492 52.037 -0.159 0.000 1.295 348 A CB -1.305 17.667 19.000 -0.047 0.000 1.106 348 A HN 0.075 nan 8.150 nan 0.000 0.648 349 F N 0.533 120.448 119.950 -0.058 0.000 2.161 349 F HA -0.136 4.385 4.527 -0.010 0.000 0.300 349 F C 2.442 178.208 175.800 -0.057 0.000 1.089 349 F CA 2.010 59.941 58.000 -0.116 0.000 1.282 349 F CB -0.857 38.027 39.000 -0.194 0.000 1.010 349 F HN 0.490 nan 8.300 nan 0.000 0.485 350 T N -2.449 112.190 114.554 0.143 0.000 3.174 350 T HA 0.612 4.955 4.350 -0.012 0.000 0.269 350 T C 0.630 175.352 174.700 0.036 0.000 1.017 350 T CA 0.127 62.255 62.100 0.045 0.000 0.899 350 T CB -0.186 68.649 68.868 -0.056 0.000 1.077 350 T HN 0.509 nan 8.240 nan 0.000 0.552 351 G N 1.074 109.934 108.800 0.099 0.000 2.555 351 G HA2 0.062 4.014 3.960 -0.012 0.000 0.686 351 G HA3 0.062 4.014 3.960 -0.012 0.000 0.686 351 G C -1.214 173.814 174.900 0.213 0.000 1.275 351 G CA -1.140 44.043 45.100 0.139 0.000 0.871 351 G HN 0.475 nan 8.290 nan 0.000 0.603 352 L N 1.454 122.784 121.223 0.177 0.000 2.292 352 L HA 0.620 4.952 4.340 -0.012 0.000 0.284 352 L C 1.598 178.509 176.870 0.069 0.000 1.065 352 L CA 0.075 54.979 54.840 0.108 0.000 0.806 352 L CB 1.213 43.291 42.059 0.033 0.000 1.175 352 L HN 1.004 nan 8.230 nan 0.000 0.431 353 G N 1.710 110.332 108.800 -0.296 0.000 2.504 353 G HA2 0.504 4.457 3.960 -0.012 0.000 0.257 353 G HA3 0.504 4.457 3.960 -0.012 0.000 0.257 353 G C -0.154 174.062 174.900 -1.141 0.000 1.451 353 G CA -0.191 44.291 45.100 -1.030 0.000 1.059 353 G HN 0.765 nan 8.290 nan 0.000 0.550 354 A N 0.392 122.255 122.820 -1.594 0.000 2.520 354 A HA 0.429 4.742 4.320 -0.012 0.000 0.235 354 A C -1.028 176.179 177.584 -0.628 0.000 1.065 354 A CA -0.435 50.898 52.037 -1.172 0.000 0.764 354 A CB 0.308 19.003 19.000 -0.507 0.000 1.002 354 A HN 0.420 nan 8.150 nan 0.000 0.502 355 P HA 0.029 nan 4.420 nan 0.000 0.253 355 P C 0.055 177.075 177.300 -0.466 0.000 1.260 355 P CA 0.723 63.539 63.100 -0.473 0.000 0.800 355 P CB -0.011 31.465 31.700 -0.374 0.000 1.162 356 Y N -1.622 118.547 120.300 -0.218 0.000 2.231 356 Y HA 0.087 4.629 4.550 -0.012 0.000 0.294 356 Y C 0.849 176.808 175.900 0.099 0.000 1.120 356 Y CA 0.139 58.207 58.100 -0.053 0.000 1.141 356 Y CB -1.252 37.164 38.460 -0.074 0.000 1.022 356 Y HN -0.132 nan 8.280 nan 0.000 0.523 357 W N 1.670 123.105 121.300 0.225 0.000 6.562 357 W HA -0.234 4.419 4.660 -0.012 0.000 0.418 357 W C -0.513 176.128 176.519 0.203 0.000 1.645 357 W CA 0.510 57.986 57.345 0.219 0.000 1.086 357 W CB -1.157 28.413 29.460 0.184 0.000 2.865 357 W HN 0.090 nan 8.180 nan 0.000 1.517 358 D N 0.267 120.860 120.400 0.322 0.000 2.462 358 D HA 0.272 4.905 4.640 -0.012 0.000 0.249 358 D C 1.180 177.599 176.300 0.198 0.000 1.117 358 D CA 0.338 54.472 54.000 0.222 0.000 0.900 358 D CB 0.747 41.636 40.800 0.148 0.000 1.039 358 D HN 0.020 nan 8.370 nan 0.000 0.516 359 S N 2.575 118.395 115.700 0.200 0.000 2.507 359 S HA -0.097 4.366 4.470 -0.012 0.000 0.235 359 S C 1.105 175.767 174.600 0.104 0.000 0.988 359 S CA 0.494 58.787 58.200 0.156 0.000 0.944 359 S CB 0.140 63.425 63.200 0.143 0.000 0.762 359 S HN 0.313 nan 8.310 nan 0.000 0.526 360 E N 1.342 121.597 120.200 0.091 0.000 2.472 360 E HA 0.447 4.789 4.350 -0.012 0.000 0.196 360 E C 0.698 177.340 176.600 0.070 0.000 1.033 360 E CA 0.255 56.691 56.400 0.061 0.000 0.886 360 E CB 0.100 29.821 29.700 0.035 0.000 0.944 360 E HN 0.662 nan 8.360 nan 0.000 0.492 361 A N 1.687 124.555 122.820 0.080 0.000 2.407 361 A HA 0.416 4.728 4.320 -0.012 0.000 0.248 361 A C 0.461 178.108 177.584 0.105 0.000 1.082 361 A CA -0.157 51.932 52.037 0.086 0.000 0.785 361 A CB 0.586 19.608 19.000 0.036 0.000 1.020 361 A HN -0.109 nan 8.150 nan 0.000 0.489 362 R N 0.481 121.066 120.500 0.141 0.000 2.939 362 R HA 0.549 4.881 4.340 -0.012 0.000 0.254 362 R C 0.490 176.841 176.300 0.086 0.000 1.123 362 R CA -0.224 55.957 56.100 0.135 0.000 1.020 362 R CB 0.970 31.381 30.300 0.185 0.000 1.206 362 R HN 0.892 nan 8.270 nan 0.000 0.491 363 G N -0.222 108.633 108.800 0.092 0.000 2.491 363 G HA2 0.440 4.393 3.960 -0.012 0.000 0.238 363 G HA3 0.440 4.393 3.960 -0.012 0.000 0.238 363 G C -0.740 174.152 174.900 -0.013 0.000 1.277 363 G CA 0.244 45.353 45.100 0.015 0.000 0.851 363 G HN 0.597 nan 8.290 nan 0.000 0.573 364 A N 0.308 123.102 122.820 -0.044 0.000 2.609 364 A HA 0.789 5.102 4.320 -0.012 0.000 0.291 364 A C -1.232 176.241 177.584 -0.186 0.000 1.096 364 A CA -0.506 51.435 52.037 -0.160 0.000 0.684 364 A CB 1.775 20.692 19.000 -0.138 0.000 1.282 364 A HN 1.401 nan 8.150 nan 0.000 0.412 365 V N 0.181 119.794 119.914 -0.502 0.000 2.888 365 V HA 0.776 4.888 4.120 -0.012 0.000 0.309 365 V C -1.352 174.288 176.094 -0.756 0.000 1.114 365 V CA -0.388 61.704 62.300 -0.347 0.000 0.940 365 V CB 1.584 33.365 31.823 -0.069 0.000 1.021 365 V HN 0.814 nan 8.190 nan 0.000 0.426 366 F N 0.352 120.327 119.950 0.041 0.000 2.643 366 F HA 0.756 5.277 4.527 -0.011 0.000 0.314 366 F C 0.975 176.829 175.800 0.089 0.000 1.096 366 F CA -0.007 58.023 58.000 0.050 0.000 0.953 366 F CB 2.183 41.200 39.000 0.029 0.000 1.345 366 F HN 0.776 nan 8.300 nan 0.000 0.468 367 G N 1.103 110.064 108.800 0.269 0.000 2.143 367 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.248 367 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.248 367 G C -0.290 174.675 174.900 0.107 0.000 0.991 367 G CA -0.308 44.899 45.100 0.179 0.000 0.689 367 G HN 0.538 nan 8.290 nan 0.000 0.522 368 L N 1.505 122.782 121.223 0.090 0.000 2.455 368 L HA 0.517 4.850 4.340 -0.012 0.000 0.272 368 L C 1.275 178.179 176.870 0.056 0.000 1.174 368 L CA 0.700 55.584 54.840 0.073 0.000 0.869 368 L CB 0.703 42.804 42.059 0.071 0.000 1.130 368 L HN 0.471 nan 8.230 nan 0.000 0.474 369 T N -0.892 113.691 114.554 0.049 0.000 2.831 369 T HA 0.354 4.697 4.350 -0.012 0.000 0.287 369 T C 0.578 175.296 174.700 0.029 0.000 1.070 369 T CA -0.954 61.168 62.100 0.036 0.000 1.010 369 T CB 1.712 70.600 68.868 0.034 0.000 1.264 369 T HN 0.452 nan 8.240 nan 0.000 0.532 370 R N 0.249 120.761 120.500 0.020 0.000 2.189 370 R HA 0.180 4.512 4.340 -0.012 0.000 0.223 370 R C 2.019 178.327 176.300 0.014 0.000 1.092 370 R CA 1.816 57.924 56.100 0.013 0.000 0.989 370 R CB -1.044 29.261 30.300 0.008 0.000 0.876 370 R HN 0.839 nan 8.270 nan 0.000 0.457 371 G N -1.033 107.778 108.800 0.018 0.000 2.985 371 G HA2 -0.014 3.939 3.960 -0.012 0.000 0.209 371 G HA3 -0.014 3.939 3.960 -0.012 0.000 0.209 371 G C -0.202 174.712 174.900 0.023 0.000 1.165 371 G CA -0.042 45.068 45.100 0.017 0.000 0.776 371 G HN 0.251 nan 8.290 nan 0.000 0.541 372 T N 2.244 116.819 114.554 0.034 0.000 2.784 372 T HA 0.360 4.702 4.350 -0.012 0.000 0.291 372 T C 0.809 175.539 174.700 0.050 0.000 0.942 372 T CA 0.266 62.397 62.100 0.053 0.000 1.161 372 T CB 0.771 69.689 68.868 0.084 0.000 0.885 372 T HN 0.324 nan 8.240 nan 0.000 0.534 373 T N 0.783 115.365 114.554 0.048 0.000 2.936 373 T HA 0.409 4.752 4.350 -0.012 0.000 0.282 373 T C 1.420 176.156 174.700 0.060 0.000 1.003 373 T CA -1.165 60.955 62.100 0.033 0.000 1.005 373 T CB 1.571 70.450 68.868 0.019 0.000 1.097 373 T HN 0.465 nan 8.240 nan 0.000 0.532 374 K N 0.325 120.738 120.400 0.022 0.000 2.059 374 K HA -0.254 4.059 4.320 -0.012 0.000 0.212 374 K C 1.845 178.490 176.600 0.075 0.000 1.050 374 K CA 2.125 58.426 56.287 0.025 0.000 0.927 374 K CB -0.261 32.222 32.500 -0.028 0.000 0.714 374 K HN 0.670 nan 8.250 nan 0.000 0.447 375 E N 1.005 121.228 120.200 0.040 0.000 2.085 375 E HA -0.179 4.164 4.350 -0.012 0.000 0.194 375 E C 1.769 178.392 176.600 0.037 0.000 0.994 375 E CA 1.653 58.070 56.400 0.029 0.000 0.801 375 E CB -0.200 29.505 29.700 0.007 0.000 0.743 375 E HN 0.386 nan 8.360 nan 0.000 0.453 376 D N -0.429 119.999 120.400 0.047 0.000 2.144 376 D HA -0.145 4.487 4.640 -0.012 0.000 0.199 376 D C 1.743 178.074 176.300 0.052 0.000 0.984 376 D CA 0.688 54.705 54.000 0.027 0.000 0.834 376 D CB -0.328 40.491 40.800 0.032 0.000 0.955 376 D HN 0.155 nan 8.370 nan 0.000 0.465 377 F N 1.213 121.151 119.950 -0.019 0.000 2.146 377 F HA -0.184 4.338 4.527 -0.009 0.000 0.298 377 F C 2.242 178.048 175.800 0.009 0.000 1.096 377 F CA 0.887 58.889 58.000 0.003 0.000 1.275 377 F CB 0.054 39.056 39.000 0.003 0.000 1.008 377 F HN -0.234 nan 8.300 nan 0.000 0.480 378 V N 0.650 120.695 119.914 0.219 0.000 2.427 378 V HA -0.259 3.854 4.120 -0.012 0.000 0.248 378 V C 2.485 178.580 176.094 0.002 0.000 1.051 378 V CA 2.102 64.478 62.300 0.126 0.000 1.048 378 V CB -0.725 31.150 31.823 0.088 0.000 0.666 378 V HN 0.290 nan 8.190 nan 0.000 0.456 379 R N 0.396 120.872 120.500 -0.041 0.000 2.081 379 R HA -0.149 4.184 4.340 -0.012 0.000 0.235 379 R C 2.293 178.490 176.300 -0.172 0.000 1.131 379 R CA 1.663 57.691 56.100 -0.120 0.000 0.960 379 R CB -0.433 29.788 30.300 -0.133 0.000 0.856 379 R HN 0.468 nan 8.270 nan 0.000 0.436 380 A N -0.015 122.706 122.820 -0.164 0.000 1.933 380 A HA -0.124 4.188 4.320 -0.012 0.000 0.218 380 A C 2.128 179.648 177.584 -0.106 0.000 1.175 380 A CA 1.970 53.909 52.037 -0.164 0.000 0.628 380 A CB -0.781 18.093 19.000 -0.210 0.000 0.814 380 A HN 0.469 nan 8.150 nan 0.000 0.444 381 T N 0.488 114.971 114.554 -0.118 0.000 2.708 381 T HA -0.084 4.259 4.350 -0.012 0.000 0.266 381 T C 1.808 176.499 174.700 -0.015 0.000 1.037 381 T CA 1.442 63.526 62.100 -0.026 0.000 1.146 381 T CB -0.375 68.533 68.868 0.066 0.000 0.865 381 T HN 0.366 nan 8.240 nan 0.000 0.435 382 L N 0.640 121.828 121.223 -0.058 0.000 2.083 382 L HA -0.125 4.207 4.340 -0.012 0.000 0.209 382 L C 2.833 179.608 176.870 -0.157 0.000 1.083 382 L CA 1.340 56.128 54.840 -0.086 0.000 0.752 382 L CB -0.505 41.484 42.059 -0.117 0.000 0.899 382 L HN 0.315 nan 8.230 nan 0.000 0.433 383 Q N -0.646 119.003 119.800 -0.251 0.000 2.291 383 Q HA -0.124 4.209 4.340 -0.012 0.000 0.205 383 Q C 2.381 178.226 176.000 -0.258 0.000 0.970 383 Q CA 1.017 56.564 55.803 -0.427 0.000 0.876 383 Q CB -0.097 28.247 28.738 -0.657 0.000 0.935 383 Q HN 0.546 nan 8.270 nan 0.000 0.455 384 A N 0.321 123.104 122.820 -0.061 0.000 1.917 384 A HA -0.191 4.122 4.320 -0.012 0.000 0.219 384 A C 2.212 179.665 177.584 -0.217 0.000 1.182 384 A CA 1.637 53.636 52.037 -0.063 0.000 0.633 384 A CB -0.970 18.128 19.000 0.164 0.000 0.819 384 A HN 0.323 nan 8.150 nan 0.000 0.448 385 V N -0.393 119.459 119.914 -0.103 0.000 2.490 385 V HA -0.121 3.991 4.120 -0.012 0.000 0.250 385 V C 2.709 178.761 176.094 -0.071 0.000 1.061 385 V CA 2.208 64.469 62.300 -0.065 0.000 1.064 385 V CB -0.688 31.155 31.823 0.034 0.000 0.670 385 V HN 0.614 nan 8.190 nan 0.000 0.461 386 A N -1.193 121.569 122.820 -0.098 0.000 1.898 386 A HA -0.162 4.151 4.320 -0.012 0.000 0.216 386 A C 2.024 179.491 177.584 -0.195 0.000 1.181 386 A CA 1.902 53.885 52.037 -0.090 0.000 0.620 386 A CB -0.803 18.198 19.000 0.001 0.000 0.819 386 A HN 0.625 nan 8.150 nan 0.000 0.442 387 Y N -0.289 119.811 120.300 -0.333 0.000 2.145 387 Y HA -0.209 4.333 4.550 -0.013 0.000 0.286 387 Y C 2.676 178.232 175.900 -0.574 0.000 1.145 387 Y CA 1.615 59.317 58.100 -0.663 0.000 1.148 387 Y CB -0.823 36.653 38.460 -1.640 0.000 0.981 387 Y HN 0.476 nan 8.280 nan 0.000 0.507 388 Q N -0.443 119.145 119.800 -0.353 0.000 2.167 388 Q HA -0.140 4.193 4.340 -0.012 0.000 0.202 388 Q C 2.193 178.180 176.000 -0.023 0.000 0.970 388 Q CA 1.505 57.317 55.803 0.014 0.000 0.855 388 Q CB -0.048 28.754 28.738 0.107 0.000 0.911 388 Q HN 0.378 nan 8.270 nan 0.000 0.438 389 S N 0.582 116.229 115.700 -0.087 0.000 2.382 389 S HA -0.168 4.294 4.470 -0.012 0.000 0.228 389 S C 1.653 176.214 174.600 -0.065 0.000 1.027 389 S CA 1.318 59.465 58.200 -0.088 0.000 0.991 389 S CB -0.158 62.997 63.200 -0.075 0.000 0.823 389 S HN 0.347 nan 8.310 nan 0.000 0.469 390 K N 1.161 121.519 120.400 -0.069 0.000 2.025 390 K HA -0.155 4.157 4.320 -0.012 0.000 0.207 390 K C 1.378 177.972 176.600 -0.011 0.000 1.049 390 K CA 1.595 57.816 56.287 -0.110 0.000 0.933 390 K CB -0.186 32.139 32.500 -0.290 0.000 0.714 390 K HN 0.151 nan 8.250 nan 0.000 0.438 391 D N 0.487 120.976 120.400 0.148 0.000 2.126 391 D HA -0.193 4.439 4.640 -0.012 0.000 0.190 391 D C 1.963 178.275 176.300 0.019 0.000 1.001 391 D CA 1.426 55.532 54.000 0.177 0.000 0.841 391 D CB -0.379 40.552 40.800 0.218 0.000 0.949 391 D HN 0.075 nan 8.370 nan 0.000 0.446 392 V N 0.890 120.789 119.914 -0.026 0.000 2.323 392 V HA -0.180 3.933 4.120 -0.012 0.000 0.244 392 V C 2.559 178.640 176.094 -0.021 0.000 1.041 392 V CA 1.020 63.289 62.300 -0.050 0.000 1.025 392 V CB -0.338 31.440 31.823 -0.076 0.000 0.656 392 V HN 0.147 nan 8.190 nan 0.000 0.451 393 I N 0.289 120.842 120.570 -0.028 0.000 2.226 393 I HA -0.244 3.919 4.170 -0.012 0.000 0.245 393 I C 2.245 178.353 176.117 -0.015 0.000 1.100 393 I CA 1.615 62.902 61.300 -0.023 0.000 1.374 393 I CB -0.510 37.466 38.000 -0.040 0.000 1.057 393 I HN 0.308 nan 8.210 nan 0.000 0.413 394 D N 0.364 120.753 120.400 -0.017 0.000 2.117 394 D HA -0.150 4.482 4.640 -0.012 0.000 0.197 394 D C 2.246 178.555 176.300 0.014 0.000 0.987 394 D CA 1.594 55.593 54.000 -0.000 0.000 0.829 394 D CB -0.475 40.338 40.800 0.021 0.000 0.961 394 D HN 0.278 nan 8.370 nan 0.000 0.460 395 T N 0.672 115.233 114.554 0.012 0.000 2.746 395 T HA -0.122 4.221 4.350 -0.012 0.000 0.267 395 T C 2.113 176.830 174.700 0.028 0.000 1.039 395 T CA 0.909 63.020 62.100 0.017 0.000 1.142 395 T CB -0.173 68.699 68.868 0.007 0.000 0.866 395 T HN 0.149 nan 8.240 nan 0.000 0.444 396 M N 0.594 120.211 119.600 0.028 0.000 2.108 396 M HA -0.121 4.352 4.480 -0.012 0.000 0.261 396 M C 2.324 178.641 176.300 0.027 0.000 1.066 396 M CA 1.643 56.964 55.300 0.035 0.000 1.107 396 M CB -0.319 32.301 32.600 0.033 0.000 1.356 396 M HN 0.182 nan 8.290 nan 0.000 0.406 397 K N -0.057 120.353 120.400 0.017 0.000 2.057 397 K HA -0.170 4.143 4.320 -0.012 0.000 0.207 397 K C 2.061 178.671 176.600 0.018 0.000 1.049 397 K CA 1.129 57.424 56.287 0.014 0.000 0.931 397 K CB -0.253 32.250 32.500 0.005 0.000 0.714 397 K HN 0.272 nan 8.250 nan 0.000 0.440 398 K N 1.020 121.433 120.400 0.020 0.000 2.032 398 K HA -0.191 4.122 4.320 -0.012 0.000 0.209 398 K C 1.438 178.053 176.600 0.024 0.000 1.048 398 K CA 1.897 58.198 56.287 0.022 0.000 0.927 398 K CB 0.041 32.556 32.500 0.025 0.000 0.712 398 K HN 0.068 nan 8.250 nan 0.000 0.441 399 D N -0.634 119.784 120.400 0.030 0.000 2.194 399 D HA -0.083 4.550 4.640 -0.012 0.000 0.204 399 D C 1.842 178.160 176.300 0.030 0.000 0.964 399 D CA 1.288 55.308 54.000 0.034 0.000 0.846 399 D CB 0.131 40.959 40.800 0.046 0.000 0.962 399 D HN 0.275 nan 8.370 nan 0.000 0.490 400 S N -1.316 114.402 115.700 0.029 0.000 2.502 400 S HA 0.262 4.724 4.470 -0.012 0.000 0.215 400 S C 1.907 176.519 174.600 0.021 0.000 1.009 400 S CA 0.789 59.005 58.200 0.027 0.000 0.908 400 S CB 0.521 63.740 63.200 0.032 0.000 0.801 400 S HN 0.236 nan 8.310 nan 0.000 0.505 401 G N 1.863 110.674 108.800 0.018 0.000 2.238 401 G HA2 -0.267 3.685 3.960 -0.012 0.000 0.270 401 G HA3 -0.267 3.685 3.960 -0.012 0.000 0.270 401 G C 0.221 175.129 174.900 0.014 0.000 0.977 401 G CA 0.606 45.715 45.100 0.015 0.000 0.639 401 G HN 0.605 nan 8.290 nan 0.000 0.544 402 I N 1.950 122.530 120.570 0.016 0.000 2.587 402 I HA 0.106 4.269 4.170 -0.012 0.000 0.284 402 I C 0.667 176.790 176.117 0.011 0.000 1.134 402 I CA -0.238 61.072 61.300 0.015 0.000 1.410 402 I CB 0.483 38.495 38.000 0.020 0.000 1.392 402 I HN 0.205 nan 8.210 nan 0.000 0.545 403 D N 7.482 127.886 120.400 0.007 0.000 2.372 403 D HA 0.217 4.849 4.640 -0.012 0.000 0.243 403 D C -0.516 175.786 176.300 0.002 0.000 1.121 403 D CA -0.100 53.902 54.000 0.003 0.000 0.898 403 D CB 1.275 42.075 40.800 0.000 0.000 1.202 403 D HN 0.362 nan 8.370 nan 0.000 0.428 404 I N 5.275 125.843 120.570 -0.003 0.000 2.502 404 I HA 0.160 4.323 4.170 -0.012 0.000 0.276 404 I C -1.535 174.577 176.117 -0.009 0.000 1.057 404 I CA -1.551 59.747 61.300 -0.003 0.000 1.163 404 I CB 2.000 39.997 38.000 -0.004 0.000 1.288 404 I HN 0.292 nan 8.210 nan 0.000 0.479 405 P HA 0.113 nan 4.420 nan 0.000 0.251 405 P C -0.158 177.138 177.300 -0.007 0.000 1.223 405 P CA 0.297 63.392 63.100 -0.009 0.000 0.796 405 P CB 0.875 32.571 31.700 -0.007 0.000 1.068 406 L N 0.091 121.312 121.223 -0.004 0.000 2.493 406 L HA 0.563 4.895 4.340 -0.012 0.000 0.265 406 L C -1.876 174.997 176.870 0.004 0.000 0.954 406 L CA -1.279 53.561 54.840 0.000 0.000 0.844 406 L CB 2.128 44.185 42.059 -0.002 0.000 1.302 406 L HN -0.256 nan 8.230 nan 0.000 0.405 407 L N 4.287 125.518 121.223 0.013 0.000 2.349 407 L HA 0.586 4.919 4.340 -0.012 0.000 0.278 407 L C -0.699 176.193 176.870 0.038 0.000 0.996 407 L CA -0.177 54.676 54.840 0.022 0.000 0.825 407 L CB 1.335 43.409 42.059 0.024 0.000 1.243 407 L HN 0.614 nan 8.230 nan 0.000 0.412 408 K N 4.152 124.571 120.400 0.031 0.000 2.249 408 K HA 0.638 4.951 4.320 -0.012 0.000 0.280 408 K C -0.780 175.865 176.600 0.075 0.000 1.033 408 K CA -0.491 55.819 56.287 0.039 0.000 0.946 408 K CB 1.524 34.028 32.500 0.007 0.000 1.005 408 K HN 0.542 nan 8.250 nan 0.000 0.469 409 V N -0.816 119.159 119.914 0.103 0.000 2.962 409 V HA 0.706 4.818 4.120 -0.012 0.000 0.313 409 V C -1.194 174.990 176.094 0.149 0.000 1.099 409 V CA -0.790 61.612 62.300 0.170 0.000 0.971 409 V CB 1.931 33.890 31.823 0.226 0.000 1.028 409 V HN 1.003 nan 8.190 nan 0.000 0.430 410 D N 0.318 120.838 120.400 0.200 0.000 2.779 410 D HA 0.812 5.445 4.640 -0.012 0.000 0.331 410 D C -0.075 176.352 176.300 0.212 0.000 1.331 410 D CA -0.017 54.077 54.000 0.157 0.000 0.866 410 D CB 1.107 41.972 40.800 0.107 0.000 1.409 410 D HN 2.076 nan 8.370 nan 0.000 0.486 411 G N -2.291 106.607 108.800 0.162 0.000 2.587 411 G HA2 0.403 4.355 3.960 -0.012 0.000 0.686 411 G HA3 0.403 4.355 3.960 -0.012 0.000 0.686 411 G C 0.688 175.676 174.900 0.147 0.000 1.236 411 G CA 0.069 45.275 45.100 0.176 0.000 0.820 411 G HN 1.212 nan 8.290 nan 0.000 0.645 412 G N 0.135 109.016 108.800 0.136 0.000 2.440 412 G HA2 0.224 4.177 3.960 -0.012 0.000 0.218 412 G HA3 0.224 4.177 3.960 -0.012 0.000 0.218 412 G C 2.073 177.023 174.900 0.083 0.000 1.154 412 G CA 2.611 47.773 45.100 0.103 0.000 0.767 412 G HN 2.057 nan 8.290 nan 0.000 0.552 413 A N 0.787 123.672 122.820 0.109 0.000 2.119 413 A HA 0.446 4.759 4.320 -0.012 0.000 0.217 413 A C 2.604 180.158 177.584 -0.051 0.000 1.153 413 A CA 1.630 53.702 52.037 0.059 0.000 0.692 413 A CB -0.403 18.666 19.000 0.115 0.000 0.799 413 A HN 0.734 nan 8.150 nan 0.000 0.458 414 A N 1.090 123.885 122.820 -0.043 0.000 2.172 414 A HA -0.104 4.209 4.320 -0.012 0.000 0.216 414 A C 1.981 179.498 177.584 -0.112 0.000 1.154 414 A CA 1.407 53.336 52.037 -0.179 0.000 0.701 414 A CB -0.497 18.466 19.000 -0.062 0.000 0.789 414 A HN 0.728 nan 8.150 nan 0.000 0.465 415 K N -0.124 120.254 120.400 -0.036 0.000 2.209 415 K HA -0.140 4.172 4.320 -0.012 0.000 0.204 415 K C 0.520 177.108 176.600 -0.020 0.000 1.048 415 K CA 0.978 57.264 56.287 -0.001 0.000 0.940 415 K CB -0.482 32.029 32.500 0.019 0.000 0.729 415 K HN 0.307 nan 8.250 nan 0.000 0.451 416 N N 2.584 121.241 118.700 -0.072 0.000 2.400 416 N HA -0.048 4.685 4.740 -0.012 0.000 0.278 416 N C -0.303 175.130 175.510 -0.129 0.000 1.247 416 N CA 0.198 53.197 53.050 -0.085 0.000 0.970 416 N CB 0.736 39.157 38.487 -0.109 0.000 1.312 416 N HN 0.093 nan 8.380 nan 0.000 0.488 417 D N 3.481 123.863 120.400 -0.030 0.000 2.123 417 D HA -0.162 4.471 4.640 -0.012 0.000 0.196 417 D C 1.796 178.063 176.300 -0.054 0.000 0.992 417 D CA 0.962 54.985 54.000 0.038 0.000 0.833 417 D CB 0.232 41.156 40.800 0.206 0.000 0.954 417 D HN 0.547 nan 8.370 nan 0.000 0.455 418 L N -0.036 121.162 121.223 -0.042 0.000 2.093 418 L HA -0.139 4.193 4.340 -0.012 0.000 0.208 418 L C 2.347 179.159 176.870 -0.097 0.000 1.085 418 L CA 0.457 55.272 54.840 -0.042 0.000 0.755 418 L CB -0.296 41.740 42.059 -0.038 0.000 0.904 418 L HN 0.105 nan 8.230 nan 0.000 0.435 419 L N -0.716 120.407 121.223 -0.165 0.000 2.056 419 L HA -0.175 4.157 4.340 -0.012 0.000 0.207 419 L C 2.474 179.170 176.870 -0.290 0.000 1.078 419 L CA 1.719 56.439 54.840 -0.201 0.000 0.749 419 L CB -0.394 41.524 42.059 -0.235 0.000 0.901 419 L HN 0.136 nan 8.230 nan 0.000 0.433 420 M N -1.063 118.233 119.600 -0.506 0.000 2.132 420 M HA -0.182 4.291 4.480 -0.012 0.000 0.263 420 M C 2.320 178.188 176.300 -0.721 0.000 1.065 420 M CA 1.536 56.344 55.300 -0.820 0.000 1.122 420 M CB -1.257 30.504 32.600 -1.397 0.000 1.365 420 M HN 0.365 nan 8.290 nan 0.000 0.411 421 Q N -0.048 119.442 119.800 -0.517 0.000 2.096 421 Q HA -0.174 4.159 4.340 -0.012 0.000 0.204 421 Q C 1.938 177.901 176.000 -0.063 0.000 0.982 421 Q CA 1.783 57.534 55.803 -0.087 0.000 0.850 421 Q CB -0.637 28.170 28.738 0.114 0.000 0.901 421 Q HN 0.412 nan 8.270 nan 0.000 0.422 422 F N 0.601 120.434 119.950 -0.194 0.000 2.095 422 F HA -0.244 4.276 4.527 -0.011 0.000 0.298 422 F C 2.275 177.949 175.800 -0.210 0.000 1.104 422 F CA 2.059 59.947 58.000 -0.187 0.000 1.232 422 F CB -0.497 38.369 39.000 -0.223 0.000 0.987 422 F HN 0.210 nan 8.300 nan 0.000 0.475 423 Q N 0.770 120.465 119.800 -0.175 0.000 2.077 423 Q HA -0.204 4.129 4.340 -0.012 0.000 0.206 423 Q C 2.225 178.077 176.000 -0.247 0.000 0.989 423 Q CA 2.445 58.108 55.803 -0.233 0.000 0.853 423 Q CB -0.838 27.794 28.738 -0.177 0.000 0.907 423 Q HN 0.471 nan 8.270 nan 0.000 0.418 424 A N 0.282 122.990 122.820 -0.187 0.000 1.877 424 A HA -0.210 4.102 4.320 -0.012 0.000 0.216 424 A C 1.861 179.354 177.584 -0.152 0.000 1.186 424 A CA 1.758 53.727 52.037 -0.114 0.000 0.620 424 A CB -0.916 18.080 19.000 -0.007 0.000 0.822 424 A HN 0.495 nan 8.150 nan 0.000 0.443 425 D N 0.367 120.650 120.400 -0.195 0.000 2.127 425 D HA -0.204 4.428 4.640 -0.012 0.000 0.190 425 D C 1.796 177.915 176.300 -0.301 0.000 1.000 425 D CA 2.101 55.965 54.000 -0.226 0.000 0.839 425 D CB -0.524 40.130 40.800 -0.244 0.000 0.955 425 D HN 0.618 nan 8.370 nan 0.000 0.446 426 I N -1.358 118.912 120.570 -0.499 0.000 2.546 426 I HA -0.059 4.104 4.170 -0.012 0.000 0.255 426 I C 2.143 178.077 176.117 -0.306 0.000 1.163 426 I CA 0.913 61.957 61.300 -0.427 0.000 1.457 426 I CB -0.890 36.766 38.000 -0.573 0.000 1.092 426 I HN -0.058 nan 8.210 nan 0.000 0.434 427 L N 0.415 121.478 121.223 -0.268 0.000 2.240 427 L HA -0.026 4.306 4.340 -0.012 0.000 0.211 427 L C 0.873 177.655 176.870 -0.147 0.000 1.106 427 L CA 1.020 55.739 54.840 -0.202 0.000 0.793 427 L CB -0.556 41.412 42.059 -0.152 0.000 0.927 427 L HN 0.315 nan 8.230 nan 0.000 0.446 428 D N 0.671 120.992 120.400 -0.131 0.000 2.751 428 D HA -0.225 4.408 4.640 -0.012 0.000 0.233 428 D C -0.272 175.991 176.300 -0.062 0.000 1.149 428 D CA 0.824 54.773 54.000 -0.085 0.000 0.682 428 D CB -0.898 39.858 40.800 -0.073 0.000 1.068 428 D HN 0.475 nan 8.370 nan 0.000 0.429 429 I N -3.581 116.953 120.570 -0.060 0.000 2.934 429 I HA 0.587 4.750 4.170 -0.012 0.000 0.306 429 I C -0.277 175.829 176.117 -0.018 0.000 1.110 429 I CA -1.047 60.231 61.300 -0.036 0.000 1.019 429 I CB 1.732 39.712 38.000 -0.035 0.000 1.227 429 I HN -0.336 nan 8.210 nan 0.000 0.434 430 D N 3.592 123.990 120.400 -0.002 0.000 2.455 430 D HA 0.295 4.927 4.640 -0.012 0.000 0.241 430 D C -0.531 175.792 176.300 0.037 0.000 1.138 430 D CA 0.261 54.274 54.000 0.021 0.000 0.877 430 D CB 1.604 42.413 40.800 0.015 0.000 1.187 430 D HN 0.354 nan 8.370 nan 0.000 0.451 431 V N 3.169 123.133 119.914 0.084 0.000 2.378 431 V HA 0.184 4.297 4.120 -0.012 0.000 0.288 431 V C 0.041 176.240 176.094 0.176 0.000 1.016 431 V CA -0.671 61.691 62.300 0.103 0.000 0.840 431 V CB 1.363 33.222 31.823 0.059 0.000 0.994 431 V HN 0.403 nan 8.190 nan 0.000 0.431 432 Q N 5.255 125.124 119.800 0.115 0.000 2.368 432 Q HA 0.435 4.768 4.340 -0.012 0.000 0.256 432 Q C -0.084 175.988 176.000 0.119 0.000 0.980 432 Q CA -0.594 55.272 55.803 0.106 0.000 0.887 432 Q CB 0.995 29.760 28.738 0.045 0.000 1.221 432 Q HN 0.728 nan 8.270 nan 0.000 0.458 433 R N 2.603 123.205 120.500 0.171 0.000 2.357 433 R HA 0.477 4.809 4.340 -0.012 0.000 0.296 433 R C -0.710 175.646 176.300 0.093 0.000 1.052 433 R CA -0.077 56.111 56.100 0.147 0.000 0.988 433 R CB 0.904 31.339 30.300 0.225 0.000 1.025 433 R HN 0.718 nan 8.270 nan 0.000 0.469 434 A N 3.432 126.298 122.820 0.075 0.000 2.540 434 A HA 0.214 4.526 4.320 -0.012 0.000 0.239 434 A C 1.296 178.914 177.584 0.057 0.000 1.061 434 A CA 0.582 52.651 52.037 0.054 0.000 0.758 434 A CB 0.340 19.370 19.000 0.050 0.000 0.991 434 A HN 1.041 nan 8.150 nan 0.000 0.502 435 A N 2.561 125.408 122.820 0.045 0.000 1.917 435 A HA -0.149 4.163 4.320 -0.012 0.000 0.219 435 A C 1.278 178.898 177.584 0.060 0.000 1.182 435 A CA 1.961 54.026 52.037 0.047 0.000 0.633 435 A CB -0.444 18.580 19.000 0.040 0.000 0.819 435 A HN 0.925 nan 8.150 nan 0.000 0.448 436 N N -0.093 118.647 118.700 0.066 0.000 2.469 436 N HA 0.378 5.110 4.740 -0.012 0.000 0.253 436 N C 0.316 175.872 175.510 0.078 0.000 0.970 436 N CA -0.363 52.736 53.050 0.082 0.000 0.940 436 N CB 0.841 39.393 38.487 0.108 0.000 1.128 436 N HN 0.210 nan 8.380 nan 0.000 0.503 437 L N 1.693 122.963 121.223 0.079 0.000 2.191 437 L HA -0.040 4.293 4.340 -0.012 0.000 0.212 437 L C 0.248 177.171 176.870 0.088 0.000 1.103 437 L CA 1.013 55.903 54.840 0.082 0.000 0.769 437 L CB -0.059 42.048 42.059 0.079 0.000 0.908 437 L HN 0.509 nan 8.230 nan 0.000 0.438 438 E N -0.246 120.010 120.200 0.093 0.000 2.110 438 E HA -0.027 4.316 4.350 -0.012 0.000 0.300 438 E C 1.349 178.000 176.600 0.086 0.000 1.278 438 E CA 0.070 56.530 56.400 0.100 0.000 1.365 438 E CB 0.118 29.885 29.700 0.112 0.000 1.283 438 E HN 0.188 nan 8.360 nan 0.000 0.490 439 T N -2.913 111.674 114.554 0.055 0.000 3.055 439 T HA -0.108 4.234 4.350 -0.012 0.000 0.265 439 T C 1.738 176.434 174.700 -0.006 0.000 1.111 439 T CA 0.961 63.062 62.100 0.002 0.000 1.118 439 T CB -0.034 68.835 68.868 0.002 0.000 0.909 439 T HN 0.168 nan 8.240 nan 0.000 0.501 440 T N 2.372 116.950 114.554 0.041 0.000 2.607 440 T HA -0.042 4.300 4.350 -0.012 0.000 0.267 440 T C 2.416 177.138 174.700 0.037 0.000 1.049 440 T CA 1.741 63.869 62.100 0.047 0.000 1.162 440 T CB -0.977 67.933 68.868 0.071 0.000 0.863 440 T HN 0.629 nan 8.240 nan 0.000 0.424 441 A N 0.870 123.736 122.820 0.077 0.000 1.933 441 A HA -0.016 4.297 4.320 -0.012 0.000 0.218 441 A C 2.255 179.863 177.584 0.040 0.000 1.175 441 A CA 1.271 53.387 52.037 0.132 0.000 0.628 441 A CB -0.832 18.308 19.000 0.233 0.000 0.814 441 A HN 0.384 nan 8.150 nan 0.000 0.444 442 L N 0.135 121.283 121.223 -0.124 0.000 2.017 442 L HA -0.058 4.274 4.340 -0.012 0.000 0.208 442 L C 2.507 178.920 176.870 -0.762 0.000 1.073 442 L CA 2.215 56.659 54.840 -0.660 0.000 0.745 442 L CB -1.147 40.532 42.059 -0.632 0.000 0.894 442 L HN 0.343 nan 8.230 nan 0.000 0.432 443 G N -1.070 107.528 108.800 -0.336 0.000 2.529 443 G HA2 -0.357 3.595 3.960 -0.012 0.000 0.219 443 G HA3 -0.357 3.595 3.960 -0.012 0.000 0.219 443 G C 1.617 176.511 174.900 -0.010 0.000 1.177 443 G CA 1.133 46.213 45.100 -0.034 0.000 0.773 443 G HN 0.640 nan 8.290 nan 0.000 0.573 444 A N 1.074 123.878 122.820 -0.028 0.000 1.902 444 A HA 0.239 4.551 4.320 -0.012 0.000 0.217 444 A C 2.857 180.472 177.584 0.051 0.000 1.181 444 A CA 2.437 54.481 52.037 0.011 0.000 0.623 444 A CB -0.871 18.155 19.000 0.044 0.000 0.818 444 A HN 0.919 nan 8.150 nan 0.000 0.443 445 A N -1.016 121.820 122.820 0.026 0.000 1.883 445 A HA -0.114 4.198 4.320 -0.012 0.000 0.217 445 A C 2.101 179.899 177.584 0.357 0.000 1.186 445 A CA 1.720 53.836 52.037 0.132 0.000 0.624 445 A CB -0.884 18.090 19.000 -0.044 0.000 0.822 445 A HN 0.546 nan 8.150 nan 0.000 0.444 446 Y N 0.075 120.460 120.300 0.142 0.000 2.128 446 Y HA -0.180 4.363 4.550 -0.012 0.000 0.284 446 Y C 2.300 178.334 175.900 0.223 0.000 1.154 446 Y CA 0.848 59.060 58.100 0.187 0.000 1.149 446 Y CB -1.200 37.380 38.460 0.199 0.000 0.976 446 Y HN 0.203 nan 8.280 nan 0.000 0.505 447 L N -0.843 120.484 121.223 0.174 0.000 2.012 447 L HA -0.253 4.080 4.340 -0.012 0.000 0.210 447 L C 2.657 179.566 176.870 0.064 0.000 1.073 447 L CA 1.344 56.147 54.840 -0.063 0.000 0.748 447 L CB -0.859 41.057 42.059 -0.237 0.000 0.891 447 L HN 0.185 nan 8.230 nan 0.000 0.431 448 A N 0.085 122.976 122.820 0.118 0.000 1.898 448 A HA -0.076 4.237 4.320 -0.012 0.000 0.216 448 A C 2.405 180.059 177.584 0.117 0.000 1.181 448 A CA 1.544 53.630 52.037 0.082 0.000 0.620 448 A CB -1.233 17.806 19.000 0.065 0.000 0.819 448 A HN 0.432 nan 8.150 nan 0.000 0.442 449 G N -0.117 108.850 108.800 0.277 0.000 2.418 449 G HA2 -0.168 3.784 3.960 -0.012 0.000 0.217 449 G HA3 -0.168 3.784 3.960 -0.012 0.000 0.217 449 G C 1.549 176.662 174.900 0.355 0.000 1.158 449 G CA 1.034 46.340 45.100 0.344 0.000 0.771 449 G HN 0.421 nan 8.290 nan 0.000 0.545 450 L N 0.622 122.061 121.223 0.360 0.000 2.083 450 L HA -0.073 4.260 4.340 -0.012 0.000 0.209 450 L C 3.386 180.319 176.870 0.106 0.000 1.083 450 L CA 0.989 55.961 54.840 0.221 0.000 0.752 450 L CB -0.350 41.811 42.059 0.171 0.000 0.899 450 L HN 0.314 nan 8.230 nan 0.000 0.433 451 A N -0.198 122.656 122.820 0.057 0.000 1.972 451 A HA -0.126 4.186 4.320 -0.012 0.000 0.219 451 A C 2.004 179.580 177.584 -0.014 0.000 1.169 451 A CA 1.781 53.808 52.037 -0.017 0.000 0.635 451 A CB -0.568 18.376 19.000 -0.093 0.000 0.810 451 A HN 0.357 nan 8.150 nan 0.000 0.446 452 V N -4.376 115.547 119.914 0.015 0.000 3.483 452 V HA 0.563 4.675 4.120 -0.012 0.000 0.301 452 V C 1.172 177.295 176.094 0.049 0.000 1.389 452 V CA 0.679 62.988 62.300 0.016 0.000 1.101 452 V CB -0.707 31.114 31.823 -0.003 0.000 0.971 452 V HN 1.462 nan 8.190 nan 0.000 0.434 453 G N 0.209 109.051 108.800 0.070 0.000 2.155 453 G HA2 -0.395 3.558 3.960 -0.012 0.000 0.257 453 G HA3 -0.395 3.558 3.960 -0.012 0.000 0.257 453 G C 0.401 175.323 174.900 0.037 0.000 0.983 453 G CA 0.659 45.793 45.100 0.057 0.000 0.676 453 G HN 0.666 nan 8.290 nan 0.000 0.528 454 F N 0.108 119.971 119.950 -0.145 0.000 2.126 454 F HA 0.224 4.744 4.527 -0.012 0.000 0.299 454 F C 1.110 176.629 175.800 -0.468 0.000 1.096 454 F CA 1.368 59.148 58.000 -0.367 0.000 1.255 454 F CB 0.124 38.799 39.000 -0.542 0.000 0.997 454 F HN 0.268 nan 8.300 nan 0.000 0.479 455 W N 0.556 121.904 121.300 0.081 0.000 2.785 455 W HA 0.284 4.936 4.660 -0.013 0.000 0.333 455 W C 0.843 177.353 176.519 -0.015 0.000 1.062 455 W CA -0.967 56.359 57.345 -0.032 0.000 1.233 455 W CB 1.367 30.826 29.460 -0.001 0.000 1.413 455 W HN -0.337 nan 8.180 nan 0.000 0.489 456 K N 0.901 121.396 120.400 0.158 0.000 2.128 456 K HA -0.026 4.287 4.320 -0.012 0.000 0.202 456 K C 0.261 176.897 176.600 0.061 0.000 1.050 456 K CA 1.143 57.479 56.287 0.081 0.000 0.966 456 K CB 0.143 32.663 32.500 0.033 0.000 0.759 456 K HN 0.593 nan 8.250 nan 0.000 0.454 457 D N -1.832 118.590 120.400 0.037 0.000 2.581 457 D HA 0.109 4.741 4.640 -0.012 0.000 0.232 457 D C 0.703 176.955 176.300 -0.080 0.000 1.143 457 D CA -0.673 53.316 54.000 -0.018 0.000 0.881 457 D CB 0.680 41.470 40.800 -0.017 0.000 1.500 457 D HN -0.313 nan 8.370 nan 0.000 0.458 458 L N 0.841 121.972 121.223 -0.153 0.000 2.187 458 L HA -0.078 4.255 4.340 -0.012 0.000 0.213 458 L C 1.359 178.112 176.870 -0.195 0.000 1.100 458 L CA 1.620 56.292 54.840 -0.281 0.000 0.765 458 L CB -0.974 40.816 42.059 -0.447 0.000 0.904 458 L HN 0.530 nan 8.230 nan 0.000 0.437 459 D N -0.600 119.727 120.400 -0.122 0.000 2.178 459 D HA -0.183 4.450 4.640 -0.012 0.000 0.201 459 D C 2.046 178.285 176.300 -0.101 0.000 0.980 459 D CA 0.854 54.800 54.000 -0.089 0.000 0.842 459 D CB 0.119 40.885 40.800 -0.056 0.000 0.948 459 D HN 0.369 nan 8.370 nan 0.000 0.472 460 E N -0.132 120.009 120.200 -0.099 0.000 2.204 460 E HA -0.089 4.253 4.350 -0.012 0.000 0.194 460 E C 1.857 178.295 176.600 -0.271 0.000 0.989 460 E CA 0.196 56.535 56.400 -0.101 0.000 0.824 460 E CB 0.008 29.721 29.700 0.022 0.000 0.756 460 E HN 0.092 nan 8.360 nan 0.000 0.477 461 L N 0.675 121.671 121.223 -0.378 0.000 2.056 461 L HA -0.118 4.214 4.340 -0.012 0.000 0.207 461 L C 1.766 178.394 176.870 -0.403 0.000 1.078 461 L CA 1.751 56.216 54.840 -0.625 0.000 0.749 461 L CB -0.397 41.270 42.059 -0.653 0.000 0.901 461 L HN -0.054 nan 8.230 nan 0.000 0.433 462 K N -0.697 119.573 120.400 -0.218 0.000 2.211 462 K HA -0.089 4.224 4.320 -0.012 0.000 0.203 462 K C 2.096 178.620 176.600 -0.126 0.000 1.050 462 K CA 1.234 57.439 56.287 -0.137 0.000 0.945 462 K CB -0.263 32.199 32.500 -0.064 0.000 0.732 462 K HN 0.406 nan 8.250 nan 0.000 0.451 463 S N 0.171 115.795 115.700 -0.126 0.000 2.507 463 S HA -0.088 4.375 4.470 -0.012 0.000 0.235 463 S C 1.795 176.342 174.600 -0.088 0.000 0.988 463 S CA 0.850 58.997 58.200 -0.089 0.000 0.944 463 S CB -0.173 62.987 63.200 -0.067 0.000 0.762 463 S HN 0.208 nan 8.310 nan 0.000 0.526 464 M N 1.208 120.723 119.600 -0.143 0.000 2.509 464 M HA 0.333 4.806 4.480 -0.012 0.000 0.250 464 M C 1.014 177.277 176.300 -0.062 0.000 1.132 464 M CA 0.128 55.367 55.300 -0.103 0.000 1.080 464 M CB -0.140 32.359 32.600 -0.169 0.000 1.408 464 M HN 0.399 nan 8.290 nan 0.000 0.484 465 A N 1.692 124.463 122.820 -0.083 0.000 2.561 465 A HA 0.084 4.397 4.320 -0.012 0.000 0.251 465 A C -0.295 177.272 177.584 -0.028 0.000 1.062 465 A CA 0.548 52.551 52.037 -0.057 0.000 0.761 465 A CB -0.195 18.759 19.000 -0.077 0.000 0.986 465 A HN 0.318 nan 8.150 nan 0.000 0.510 466 E N 1.704 121.899 120.200 -0.008 0.000 2.176 466 E HA 0.388 4.730 4.350 -0.012 0.000 0.267 466 E C -0.586 176.013 176.600 -0.002 0.000 0.893 466 E CA -0.519 55.881 56.400 0.000 0.000 0.761 466 E CB 1.005 30.716 29.700 0.019 0.000 1.133 466 E HN 0.633 nan 8.360 nan 0.000 0.409 467 E N 1.068 121.263 120.200 -0.009 0.000 2.390 467 E HA 0.362 4.704 4.350 -0.012 0.000 0.261 467 E C 0.405 177.003 176.600 -0.004 0.000 1.076 467 E CA -0.093 56.300 56.400 -0.011 0.000 0.905 467 E CB 1.034 30.723 29.700 -0.019 0.000 0.984 467 E HN 0.596 nan 8.360 nan 0.000 0.427 468 G N 0.797 109.598 108.800 0.001 0.000 2.671 468 G HA2 0.165 4.118 3.960 -0.012 0.000 0.275 468 G HA3 0.165 4.118 3.960 -0.012 0.000 0.275 468 G C -0.411 174.482 174.900 -0.012 0.000 1.368 468 G CA -0.459 44.648 45.100 0.011 0.000 1.044 468 G HN 0.324 nan 8.290 nan 0.000 0.543 469 Q N -0.205 119.588 119.800 -0.013 0.000 2.313 469 Q HA 0.220 4.552 4.340 -0.012 0.000 0.266 469 Q C -0.507 175.411 176.000 -0.137 0.000 0.989 469 Q CA -0.132 55.600 55.803 -0.119 0.000 0.890 469 Q CB 1.247 29.886 28.738 -0.165 0.000 1.200 469 Q HN 0.391 nan 8.270 nan 0.000 0.396 470 M N 3.962 123.433 119.600 -0.214 0.000 2.233 470 M HA 0.361 4.833 4.480 -0.012 0.000 0.355 470 M C -1.663 174.431 176.300 -0.344 0.000 1.191 470 M CA 0.168 55.381 55.300 -0.146 0.000 1.101 470 M CB 0.504 33.053 32.600 -0.086 0.000 1.592 470 M HN 0.381 nan 8.290 nan 0.000 0.461 471 F N 2.941 122.874 119.950 -0.029 0.000 2.449 471 F HA 0.523 5.043 4.527 -0.012 0.000 0.342 471 F C 0.180 175.958 175.800 -0.037 0.000 1.127 471 F CA -0.643 57.336 58.000 -0.034 0.000 0.975 471 F CB 1.619 40.594 39.000 -0.043 0.000 1.146 471 F HN 0.611 nan 8.300 nan 0.000 0.444 472 T N 1.649 116.255 114.554 0.087 0.000 2.824 472 T HA 0.527 4.869 4.350 -0.012 0.000 0.280 472 T C -2.837 171.884 174.700 0.035 0.000 0.995 472 T CA -2.669 59.454 62.100 0.039 0.000 1.009 472 T CB 1.612 70.481 68.868 0.001 0.000 0.955 472 T HN 0.160 nan 8.240 nan 0.000 0.452 473 P HA 0.129 nan 4.420 nan 0.000 0.265 473 P C 0.049 177.344 177.300 -0.009 0.000 1.193 473 P CA 0.125 63.216 63.100 -0.015 0.000 0.765 473 P CB 0.430 32.108 31.700 -0.036 0.000 0.823 474 E N 1.983 122.177 120.200 -0.010 0.000 2.945 474 E HA 0.193 4.536 4.350 -0.012 0.000 0.196 474 E C -0.358 176.241 176.600 -0.003 0.000 0.965 474 E CA -0.384 56.016 56.400 -0.001 0.000 1.270 474 E CB 0.229 29.936 29.700 0.011 0.000 1.045 474 E HN 0.334 nan 8.360 nan 0.000 0.474 475 M N 2.260 121.850 119.600 -0.016 0.000 2.294 475 M HA 0.508 4.981 4.480 -0.012 0.000 0.335 475 M C -2.708 173.586 176.300 -0.009 0.000 1.079 475 M CA -1.918 53.376 55.300 -0.011 0.000 0.982 475 M CB 1.618 34.200 32.600 -0.030 0.000 1.651 475 M HN -0.178 nan 8.290 nan 0.000 0.437 476 P HA 0.210 nan 4.420 nan 0.000 0.272 476 P C -0.052 177.254 177.300 0.009 0.000 1.230 476 P CA -0.122 62.982 63.100 0.007 0.000 0.788 476 P CB 0.532 32.240 31.700 0.014 0.000 0.949 477 A N 1.617 124.442 122.820 0.008 0.000 1.884 477 A HA -0.310 4.003 4.320 -0.012 0.000 0.219 477 A C 2.157 179.759 177.584 0.030 0.000 1.197 477 A CA 2.320 54.365 52.037 0.014 0.000 0.637 477 A CB -1.485 17.523 19.000 0.013 0.000 0.827 477 A HN 0.745 nan 8.150 nan 0.000 0.450 478 E N -0.557 119.662 120.200 0.033 0.000 2.058 478 E HA -0.280 4.063 4.350 -0.012 0.000 0.194 478 E C 2.086 178.721 176.600 0.059 0.000 0.997 478 E CA 1.559 57.985 56.400 0.043 0.000 0.801 478 E CB -0.221 29.502 29.700 0.037 0.000 0.746 478 E HN 0.770 nan 8.360 nan 0.000 0.450 479 E N 0.471 120.706 120.200 0.058 0.000 2.051 479 E HA -0.254 4.089 4.350 -0.012 0.000 0.192 479 E C 2.360 179.020 176.600 0.099 0.000 0.991 479 E CA 1.130 57.578 56.400 0.079 0.000 0.799 479 E CB -0.141 29.599 29.700 0.067 0.000 0.748 479 E HN 0.166 nan 8.360 nan 0.000 0.449 480 R N 0.472 121.010 120.500 0.064 0.000 2.083 480 R HA -0.186 4.146 4.340 -0.012 0.000 0.237 480 R C 1.628 178.003 176.300 0.124 0.000 1.137 480 R CA 2.200 58.334 56.100 0.057 0.000 0.951 480 R CB -0.194 30.099 30.300 -0.012 0.000 0.851 480 R HN 0.170 nan 8.270 nan 0.000 0.434 481 D N 0.141 120.606 120.400 0.108 0.000 2.144 481 D HA -0.116 4.516 4.640 -0.012 0.000 0.200 481 D C 1.490 177.885 176.300 0.159 0.000 0.978 481 D CA 0.884 54.968 54.000 0.140 0.000 0.833 481 D CB -0.366 40.490 40.800 0.094 0.000 0.961 481 D HN 0.290 nan 8.370 nan 0.000 0.470 482 N N 0.492 119.276 118.700 0.139 0.000 2.142 482 N HA -0.033 4.700 4.740 -0.012 0.000 0.186 482 N C 2.118 177.748 175.510 0.201 0.000 1.023 482 N CA 0.316 53.447 53.050 0.136 0.000 0.852 482 N CB -0.353 38.204 38.487 0.118 0.000 0.998 482 N HN 0.213 nan 8.380 nan 0.000 0.424 483 L N -0.398 120.992 121.223 0.278 0.000 2.012 483 L HA -0.217 4.115 4.340 -0.012 0.000 0.210 483 L C 2.294 179.420 176.870 0.426 0.000 1.073 483 L CA 1.296 56.401 54.840 0.443 0.000 0.748 483 L CB -0.497 41.878 42.059 0.527 0.000 0.891 483 L HN 0.164 nan 8.230 nan 0.000 0.431 484 Y N 0.892 121.333 120.300 0.234 0.000 2.200 484 Y HA -0.272 4.270 4.550 -0.013 0.000 0.290 484 Y C 2.555 178.473 175.900 0.029 0.000 1.137 484 Y CA 1.769 59.951 58.100 0.137 0.000 1.163 484 Y CB -0.167 38.383 38.460 0.149 0.000 0.988 484 Y HN 0.179 nan 8.280 nan 0.000 0.518 485 E N -0.183 120.003 120.200 -0.023 0.000 2.058 485 E HA -0.142 4.200 4.350 -0.012 0.000 0.194 485 E C 2.487 178.909 176.600 -0.297 0.000 0.997 485 E CA 1.801 58.101 56.400 -0.166 0.000 0.801 485 E CB -1.041 28.631 29.700 -0.045 0.000 0.746 485 E HN 0.499 nan 8.360 nan 0.000 0.450 486 G N 0.811 109.464 108.800 -0.246 0.000 2.446 486 G HA2 -0.305 3.647 3.960 -0.012 0.000 0.217 486 G HA3 -0.305 3.647 3.960 -0.012 0.000 0.217 486 G C 1.472 175.679 174.900 -1.155 0.000 1.168 486 G CA 0.878 45.660 45.100 -0.529 0.000 0.771 486 G HN 0.499 nan 8.290 nan 0.000 0.551 487 W N 1.615 122.166 121.300 -1.249 0.000 2.318 487 W HA -0.118 4.533 4.660 -0.013 0.000 0.313 487 W C 2.236 178.284 176.519 -0.786 0.000 1.221 487 W CA 1.766 58.421 57.345 -1.151 0.000 1.266 487 W CB -0.162 28.631 29.460 -1.112 0.000 1.150 487 W HN 0.220 nan 8.180 nan 0.000 0.496 488 K N 0.167 120.127 120.400 -0.733 0.000 2.097 488 K HA -0.216 4.097 4.320 -0.012 0.000 0.206 488 K C 2.254 178.479 176.600 -0.625 0.000 1.049 488 K CA 1.998 57.895 56.287 -0.650 0.000 0.933 488 K CB -0.430 31.778 32.500 -0.486 0.000 0.717 488 K HN 0.281 nan 8.250 nan 0.000 0.442 489 Q N -0.081 119.360 119.800 -0.598 0.000 2.119 489 Q HA -0.093 4.239 4.340 -0.012 0.000 0.201 489 Q C 2.193 177.746 176.000 -0.745 0.000 0.972 489 Q CA 1.224 56.699 55.803 -0.548 0.000 0.847 489 Q CB -0.122 28.362 28.738 -0.424 0.000 0.903 489 Q HN 0.335 nan 8.270 nan 0.000 0.433 490 A N 0.603 122.849 122.820 -0.956 0.000 1.877 490 A HA -0.154 4.159 4.320 -0.012 0.000 0.216 490 A C 2.360 179.311 177.584 -1.055 0.000 1.186 490 A CA 1.495 52.824 52.037 -1.181 0.000 0.620 490 A CB -0.793 17.638 19.000 -0.948 0.000 0.822 490 A HN 0.205 nan 8.150 nan 0.000 0.443 491 V N -0.026 119.241 119.914 -1.078 0.000 2.295 491 V HA -0.253 3.859 4.120 -0.012 0.000 0.246 491 V C 3.062 178.770 176.094 -0.644 0.000 1.049 491 V CA 1.937 63.677 62.300 -0.934 0.000 1.024 491 V CB -1.421 29.715 31.823 -1.146 0.000 0.648 491 V HN 0.630 nan 8.190 nan 0.000 0.447 492 A N 0.270 122.761 122.820 -0.549 0.000 1.873 492 A HA -0.215 4.097 4.320 -0.012 0.000 0.218 492 A C 2.461 179.863 177.584 -0.303 0.000 1.193 492 A CA 2.537 54.358 52.037 -0.359 0.000 0.629 492 A CB -0.984 17.836 19.000 -0.300 0.000 0.826 492 A HN 0.603 nan 8.150 nan 0.000 0.447 493 A N -1.113 121.462 122.820 -0.407 0.000 1.908 493 A HA -0.113 4.200 4.320 -0.012 0.000 0.218 493 A C 2.306 179.850 177.584 -0.067 0.000 1.181 493 A CA 2.419 54.280 52.037 -0.293 0.000 0.627 493 A CB -1.436 17.213 19.000 -0.585 0.000 0.818 493 A HN 0.468 nan 8.150 nan 0.000 0.445 494 T N 0.266 114.756 114.554 -0.106 0.000 2.699 494 T HA -0.217 4.126 4.350 -0.012 0.000 0.268 494 T C 1.927 176.645 174.700 0.030 0.000 1.036 494 T CA 1.818 63.956 62.100 0.063 0.000 1.147 494 T CB -0.320 68.515 68.868 -0.055 0.000 0.862 494 T HN 0.635 nan 8.240 nan 0.000 0.446 495 Q N 0.418 120.164 119.800 -0.091 0.000 2.369 495 Q HA -0.052 4.281 4.340 -0.012 0.000 0.206 495 Q C 2.580 178.581 176.000 0.002 0.000 0.963 495 Q CA 1.375 57.143 55.803 -0.058 0.000 0.894 495 Q CB -0.223 28.443 28.738 -0.119 0.000 0.965 495 Q HN 0.718 nan 8.270 nan 0.000 0.475 496 T N -2.416 112.152 114.554 0.023 0.000 3.067 496 T HA -0.041 4.302 4.350 -0.012 0.000 0.261 496 T C 0.384 175.156 174.700 0.120 0.000 1.110 496 T CA -0.202 61.928 62.100 0.050 0.000 1.113 496 T CB -0.126 68.763 68.868 0.036 0.000 0.917 496 T HN 0.108 nan 8.240 nan 0.000 0.499 497 F N 2.968 122.940 119.950 0.035 0.000 2.439 497 F HA 0.472 4.992 4.527 -0.012 0.000 0.356 497 F C 0.200 176.046 175.800 0.078 0.000 1.161 497 F CA -0.943 57.096 58.000 0.066 0.000 1.151 497 F CB 0.369 39.413 39.000 0.073 0.000 1.222 497 F HN -0.175 nan 8.300 nan 0.000 0.558 498 K N 7.790 127.981 120.400 -0.349 0.000 3.271 498 K HA 0.078 4.390 4.320 -0.012 0.000 0.192 498 K C -0.842 175.568 176.600 -0.317 0.000 1.108 498 K CA -0.383 55.748 56.287 -0.259 0.000 0.902 498 K CB 0.186 32.626 32.500 -0.101 0.000 0.889 498 K HN 0.516 nan 8.250 nan 0.000 0.520 499 F N 2.430 121.909 119.950 -0.786 0.000 2.456 499 F HA 0.225 4.744 4.527 -0.013 0.000 0.358 499 F C 0.042 175.689 175.800 -0.256 0.000 1.095 499 F CA -0.176 57.513 58.000 -0.519 0.000 1.216 499 F CB 0.594 39.212 39.000 -0.637 0.000 1.125 499 F HN -0.041 nan 8.300 nan 0.000 0.549 500 K N 6.130 125.967 120.400 -0.938 0.000 2.541 500 K HA 0.692 5.005 4.320 -0.012 0.000 0.250 500 K C -0.910 175.161 176.600 -0.881 0.000 0.950 500 K CA -0.816 54.972 56.287 -0.832 0.000 0.805 500 K CB 1.436 33.719 32.500 -0.361 0.000 1.166 500 K HN 0.849 nan 8.250 nan 0.000 0.430 501 A N 3.633 125.958 122.820 -0.825 0.000 2.475 501 A HA 0.250 4.562 4.320 -0.012 0.000 0.239 501 A C -0.008 177.483 177.584 -0.155 0.000 1.087 501 A CA 0.688 52.513 52.037 -0.354 0.000 0.779 501 A CB 0.135 19.056 19.000 -0.132 0.000 1.036 501 A HN 1.049 nan 8.150 nan 0.000 0.506 502 K N 0.000 120.376 120.400 -0.041 0.000 2.780 502 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 502 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 502 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543