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_O 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 0.000 176.636 176.600 0.061 0.000 1.382 3 E CA 0.000 56.430 56.400 0.050 0.000 0.976 3 E CB 0.000 29.724 29.700 0.040 0.000 0.812 4 K N 0.002 120.453 120.400 0.085 0.000 3.668 4 K HA 0.385 4.701 4.320 -0.007 0.000 0.305 4 K C 0.245 176.944 176.600 0.165 0.000 1.158 4 K CA -0.052 56.296 56.287 0.102 0.000 1.442 4 K CB 0.042 32.596 32.500 0.091 0.000 3.241 4 K HN 0.298 nan 8.250 nan 0.000 0.985 5 N N 0.246 119.021 118.700 0.125 0.000 2.235 5 N HA 0.138 4.873 4.740 -0.007 0.000 0.209 5 N C -0.768 174.651 175.510 -0.151 0.000 1.122 5 N CA 0.256 53.309 53.050 0.006 0.000 0.845 5 N CB 0.518 38.821 38.487 -0.307 0.000 1.004 5 N HN 0.219 nan 8.380 nan 0.000 0.499 6 Y N -0.620 119.739 120.300 0.097 0.000 2.562 6 Y HA 0.454 4.999 4.550 -0.007 0.000 0.345 6 Y C 0.010 175.634 175.900 -0.460 0.000 1.045 6 Y CA -1.386 56.675 58.100 -0.065 0.000 1.028 6 Y CB 1.656 40.139 38.460 0.038 0.000 1.297 6 Y HN -0.241 nan 8.280 nan 0.000 0.463 7 V N 0.313 120.071 119.914 -0.261 0.000 2.864 7 V HA 0.720 4.835 4.120 -0.007 0.000 0.314 7 V C -0.734 175.397 176.094 0.061 0.000 1.073 7 V CA -1.051 61.112 62.300 -0.228 0.000 0.956 7 V CB 2.010 33.622 31.823 -0.352 0.000 1.023 7 V HN 0.883 nan 8.190 nan 0.000 0.435 8 M N 3.777 123.406 119.600 0.049 0.000 2.364 8 M HA 0.874 5.350 4.480 -0.007 0.000 0.334 8 M C -0.431 175.933 176.300 0.107 0.000 1.107 8 M CA -0.527 54.796 55.300 0.038 0.000 0.988 8 M CB 1.695 34.281 32.600 -0.023 0.000 1.673 8 M HN 1.148 nan 8.290 nan 0.000 0.441 9 A N 5.716 128.613 122.820 0.128 0.000 2.330 9 A HA 0.784 5.099 4.320 -0.007 0.000 0.327 9 A C -1.107 176.519 177.584 0.070 0.000 1.155 9 A CA -0.748 51.377 52.037 0.147 0.000 0.803 9 A CB 0.730 19.889 19.000 0.265 0.000 1.208 9 A HN 0.912 nan 8.150 nan 0.000 0.477 10 I N 1.901 122.515 120.570 0.073 0.000 2.362 10 I HA 0.270 4.435 4.170 -0.007 0.000 0.289 10 I C -0.938 175.223 176.117 0.074 0.000 0.994 10 I CA -0.401 60.934 61.300 0.060 0.000 1.158 10 I CB 1.943 39.989 38.000 0.076 0.000 1.315 10 I HN 0.613 nan 8.210 nan 0.000 0.451 11 D N 6.428 126.873 120.400 0.075 0.000 2.441 11 D HA 0.090 4.725 4.640 -0.007 0.000 0.231 11 D C -0.532 175.837 176.300 0.115 0.000 1.073 11 D CA -0.358 53.698 54.000 0.093 0.000 0.850 11 D CB 1.094 41.950 40.800 0.094 0.000 1.062 11 D HN 0.241 nan 8.370 nan 0.000 0.524 12 Q N 3.345 123.222 119.800 0.128 0.000 2.503 12 Q HA 0.428 4.763 4.340 -0.007 0.000 0.227 12 Q C -0.117 176.018 176.000 0.224 0.000 1.109 12 Q CA -0.554 55.343 55.803 0.157 0.000 0.922 12 Q CB 0.779 29.598 28.738 0.134 0.000 1.249 12 Q HN 0.638 nan 8.270 nan 0.000 0.530 13 G N 1.673 110.641 108.800 0.279 0.000 2.532 13 G HA2 0.241 4.196 3.960 -0.007 0.000 0.291 13 G HA3 0.241 4.196 3.960 -0.007 0.000 0.291 13 G C 0.669 175.841 174.900 0.453 0.000 1.349 13 G CA -0.117 45.172 45.100 0.315 0.000 1.038 13 G HN 0.534 nan 8.290 nan 0.000 0.518 14 T N -0.419 114.408 114.554 0.454 0.000 2.777 14 T HA -0.098 4.248 4.350 -0.007 0.000 0.266 14 T C 2.340 177.181 174.700 0.234 0.000 1.040 14 T CA 2.128 64.547 62.100 0.531 0.000 1.141 14 T CB -0.247 68.986 68.868 0.607 0.000 0.868 14 T HN 0.712 nan 8.240 nan 0.000 0.444 15 T N -1.209 113.357 114.554 0.020 0.000 3.040 15 T HA 0.390 4.736 4.350 -0.007 0.000 0.266 15 T C 0.500 174.882 174.700 -0.530 0.000 1.005 15 T CA 0.041 61.916 62.100 -0.376 0.000 0.906 15 T CB 0.214 69.007 68.868 -0.125 0.000 1.082 15 T HN 0.401 nan 8.240 nan 0.000 0.531 16 S N -0.073 115.574 115.700 -0.087 0.000 2.625 16 S HA 0.758 5.223 4.470 -0.007 0.000 0.271 16 S C -1.198 173.634 174.600 0.387 0.000 1.161 16 S CA -0.773 57.509 58.200 0.136 0.000 0.820 16 S CB 1.815 65.055 63.200 0.066 0.000 1.137 16 S HN 0.175 nan 8.310 nan 0.000 0.470 17 S N 0.303 116.192 115.700 0.316 0.000 2.568 17 S HA 0.830 5.295 4.470 -0.007 0.000 0.302 17 S C -0.629 174.035 174.600 0.106 0.000 1.082 17 S CA -0.908 57.406 58.200 0.189 0.000 1.009 17 S CB 1.530 64.796 63.200 0.110 0.000 1.069 17 S HN 0.821 nan 8.310 nan 0.000 0.500 18 R N 0.272 120.816 120.500 0.073 0.000 2.698 18 R HA 0.737 5.072 4.340 -0.007 0.000 0.275 18 R C -1.915 174.385 176.300 0.000 0.000 1.001 18 R CA -0.614 55.505 56.100 0.032 0.000 0.896 18 R CB 1.553 31.880 30.300 0.045 0.000 1.218 18 R HN 0.775 nan 8.270 nan 0.000 0.462 19 A N 4.714 127.503 122.820 -0.052 0.000 2.414 19 A HA 0.720 5.036 4.320 -0.007 0.000 0.306 19 A C -1.284 176.201 177.584 -0.164 0.000 1.054 19 A CA -0.719 51.260 52.037 -0.097 0.000 0.724 19 A CB 1.385 20.300 19.000 -0.141 0.000 1.267 19 A HN 0.500 nan 8.150 nan 0.000 0.418 20 I N 2.202 122.648 120.570 -0.207 0.000 2.656 20 I HA 0.417 4.582 4.170 -0.007 0.000 0.292 20 I C -0.895 174.942 176.117 -0.467 0.000 1.144 20 I CA -0.273 60.800 61.300 -0.378 0.000 1.038 20 I CB 1.899 39.605 38.000 -0.490 0.000 1.244 20 I HN 0.574 nan 8.210 nan 0.000 0.420 21 I N 5.048 125.320 120.570 -0.498 0.000 2.404 21 I HA 0.429 4.595 4.170 -0.007 0.000 0.293 21 I C -0.954 174.967 176.117 -0.326 0.000 0.992 21 I CA -0.438 60.667 61.300 -0.325 0.000 1.149 21 I CB 1.524 39.354 38.000 -0.283 0.000 1.315 21 I HN 0.256 nan 8.210 nan 0.000 0.446 22 F N 3.265 123.322 119.950 0.178 0.000 2.538 22 F HA 0.369 4.891 4.527 -0.008 0.000 0.325 22 F C 0.251 176.308 175.800 0.427 0.000 1.066 22 F CA -0.810 57.365 58.000 0.291 0.000 0.946 22 F CB 1.307 40.510 39.000 0.338 0.000 1.199 22 F HN 0.461 nan 8.300 nan 0.000 0.473 23 D N -0.042 120.733 120.400 0.626 0.000 2.539 23 D HA 0.243 4.878 4.640 -0.007 0.000 0.276 23 D C 0.898 177.507 176.300 0.515 0.000 1.206 23 D CA -0.658 53.593 54.000 0.417 0.000 1.081 23 D CB 0.478 41.422 40.800 0.241 0.000 1.142 23 D HN 0.487 nan 8.370 nan 0.000 0.595 24 R N -1.070 119.568 120.500 0.229 0.000 2.328 24 R HA 0.027 4.363 4.340 -0.007 0.000 0.207 24 R C 0.546 177.077 176.300 0.386 0.000 1.056 24 R CA 0.438 56.558 56.100 0.034 0.000 1.016 24 R CB -0.097 29.915 30.300 -0.480 0.000 0.872 24 R HN 0.349 nan 8.270 nan 0.000 0.471 25 N N -0.718 118.187 118.700 0.341 0.000 2.280 25 N HA 0.038 4.774 4.740 -0.007 0.000 0.192 25 N C 0.699 176.395 175.510 0.310 0.000 1.109 25 N CA 0.978 54.198 53.050 0.283 0.000 0.855 25 N CB 1.280 39.873 38.487 0.177 0.000 0.974 25 N HN 0.366 nan 8.380 nan 0.000 0.482 26 G N 1.216 110.300 108.800 0.473 0.000 2.141 26 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.242 26 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.242 26 G C 0.117 175.249 174.900 0.387 0.000 0.982 26 G CA 0.100 45.409 45.100 0.348 0.000 0.662 26 G HN 0.385 nan 8.290 nan 0.000 0.527 27 K N 0.701 121.355 120.400 0.422 0.000 2.205 27 K HA 0.445 4.760 4.320 -0.007 0.000 0.279 27 K C 0.446 177.300 176.600 0.424 0.000 1.027 27 K CA -0.707 55.798 56.287 0.364 0.000 0.932 27 K CB 0.475 33.123 32.500 0.247 0.000 1.032 27 K HN 0.117 nan 8.250 nan 0.000 0.466 28 K N 5.339 125.916 120.400 0.295 0.000 2.378 28 K HA 0.062 4.377 4.320 -0.007 0.000 0.288 28 K C 0.667 177.280 176.600 0.022 0.000 1.057 28 K CA -0.295 56.018 56.287 0.043 0.000 0.971 28 K CB 0.442 32.940 32.500 -0.004 0.000 0.975 28 K HN 0.547 nan 8.250 nan 0.000 0.475 29 I N 2.309 122.861 120.570 -0.030 0.000 3.526 29 I HA 0.174 4.339 4.170 -0.007 0.000 0.294 29 I C 1.007 177.069 176.117 -0.093 0.000 1.229 29 I CA 0.338 61.629 61.300 -0.016 0.000 1.408 29 I CB 0.003 38.006 38.000 0.004 0.000 1.127 29 I HN 0.698 nan 8.210 nan 0.000 0.439 30 G N 0.578 109.282 108.800 -0.160 0.000 2.702 30 G HA2 0.519 4.475 3.960 -0.007 0.000 0.296 30 G HA3 0.519 4.475 3.960 -0.007 0.000 0.296 30 G C -1.160 173.618 174.900 -0.203 0.000 1.463 30 G CA -0.035 44.969 45.100 -0.159 0.000 0.890 30 G HN 0.157 nan 8.290 nan 0.000 0.534 31 S N -0.942 114.666 115.700 -0.154 0.000 2.596 31 S HA 0.891 5.357 4.470 -0.007 0.000 0.270 31 S C -0.957 173.579 174.600 -0.106 0.000 1.155 31 S CA -0.270 57.838 58.200 -0.154 0.000 0.827 31 S CB 1.942 65.059 63.200 -0.138 0.000 1.130 31 S HN 1.899 nan 8.310 nan 0.000 0.467 32 S N 0.254 115.897 115.700 -0.096 0.000 2.533 32 S HA 0.631 5.096 4.470 -0.007 0.000 0.271 32 S C -1.879 172.698 174.600 -0.038 0.000 1.143 32 S CA -0.426 57.736 58.200 -0.064 0.000 0.891 32 S CB 1.789 64.943 63.200 -0.077 0.000 1.105 32 S HN 0.963 nan 8.310 nan 0.000 0.468 33 Q N 2.456 122.248 119.800 -0.014 0.000 2.359 33 Q HA 0.624 4.960 4.340 -0.007 0.000 0.274 33 Q C -1.841 174.172 176.000 0.022 0.000 1.074 33 Q CA -0.700 55.111 55.803 0.013 0.000 0.810 33 Q CB 1.673 30.424 28.738 0.022 0.000 1.342 33 Q HN 0.687 nan 8.270 nan 0.000 0.427 34 K N 2.544 122.973 120.400 0.049 0.000 2.535 34 K HA 0.320 4.636 4.320 -0.007 0.000 0.251 34 K C -1.241 175.420 176.600 0.102 0.000 0.942 34 K CA -0.429 55.893 56.287 0.058 0.000 0.798 34 K CB 1.860 34.388 32.500 0.047 0.000 1.267 34 K HN 0.650 nan 8.250 nan 0.000 0.434 35 E N 2.536 122.768 120.200 0.053 0.000 2.371 35 E HA 0.292 4.637 4.350 -0.007 0.000 0.257 35 E C -0.652 175.986 176.600 0.064 0.000 1.134 35 E CA -0.375 56.018 56.400 -0.013 0.000 0.919 35 E CB 0.608 30.265 29.700 -0.071 0.000 1.025 35 E HN 0.403 nan 8.360 nan 0.000 0.438 36 F N -1.689 118.223 119.950 -0.062 0.000 2.626 36 F HA 0.571 5.095 4.527 -0.006 0.000 0.311 36 F C -2.851 172.861 175.800 -0.147 0.000 1.088 36 F CA -3.305 54.643 58.000 -0.088 0.000 0.949 36 F CB 0.096 39.042 39.000 -0.090 0.000 1.322 36 F HN 0.137 nan 8.300 nan 0.000 0.461 37 P HA 0.137 nan 4.420 nan 0.000 0.265 37 P C -1.199 175.815 177.300 -0.476 0.000 1.193 37 P CA -0.020 62.903 63.100 -0.295 0.000 0.765 37 P CB 0.562 32.075 31.700 -0.312 0.000 0.823 38 Q N 2.577 122.045 119.800 -0.554 0.000 2.325 38 Q HA 0.334 4.669 4.340 -0.007 0.000 0.262 38 Q C -0.833 174.645 176.000 -0.869 0.000 0.968 38 Q CA -0.373 55.112 55.803 -0.530 0.000 0.877 38 Q CB 1.076 29.620 28.738 -0.324 0.000 1.253 38 Q HN 0.454 nan 8.270 nan 0.000 0.448 39 Y N 1.418 121.441 120.300 -0.460 0.000 2.360 39 Y HA 0.423 4.969 4.550 -0.006 0.000 0.337 39 Y C -0.156 175.332 175.900 -0.687 0.000 1.039 39 Y CA -0.898 56.962 58.100 -0.400 0.000 1.109 39 Y CB 0.976 39.366 38.460 -0.118 0.000 1.201 39 Y HN 0.396 nan 8.280 nan 0.000 0.458 40 F N 3.779 123.842 119.950 0.189 0.000 2.550 40 F HA 0.351 4.873 4.527 -0.007 0.000 0.348 40 F C -1.695 174.147 175.800 0.071 0.000 1.219 40 F CA -1.993 56.076 58.000 0.114 0.000 1.203 40 F CB 0.674 39.707 39.000 0.054 0.000 1.436 40 F HN 0.396 nan 8.300 nan 0.000 0.541 41 P HA -0.063 nan 4.420 nan 0.000 0.221 41 P C -0.215 176.970 177.300 -0.192 0.000 1.150 41 P CA 1.093 64.205 63.100 0.021 0.000 0.800 41 P CB 0.664 32.394 31.700 0.049 0.000 0.787 42 K N -1.188 119.019 120.400 -0.322 0.000 2.532 42 K HA 0.352 4.668 4.320 -0.007 0.000 0.265 42 K C -0.607 175.843 176.600 -0.251 0.000 0.948 42 K CA -0.719 55.252 56.287 -0.527 0.000 0.842 42 K CB 2.076 33.785 32.500 -1.319 0.000 1.392 42 K HN -0.291 nan 8.250 nan 0.000 0.436 43 S N 0.255 115.867 115.700 -0.147 0.000 2.546 43 S HA 0.235 4.701 4.470 -0.007 0.000 0.290 43 S C 1.171 175.832 174.600 0.102 0.000 1.290 43 S CA 1.778 59.966 58.200 -0.020 0.000 1.069 43 S CB -0.338 62.845 63.200 -0.027 0.000 0.846 43 S HN 0.862 nan 8.310 nan 0.000 0.495 44 G N 4.178 113.066 108.800 0.146 0.000 2.253 44 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.251 44 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.251 44 G C -0.159 174.937 174.900 0.327 0.000 0.998 44 G CA 0.198 45.423 45.100 0.208 0.000 0.621 44 G HN 0.639 nan 8.290 nan 0.000 0.524 45 W N 0.412 121.715 121.300 0.005 0.000 2.316 45 W HA 0.669 5.324 4.660 -0.008 0.000 0.321 45 W C 0.095 176.619 176.519 0.008 0.000 1.203 45 W CA -1.019 56.297 57.345 -0.048 0.000 1.214 45 W CB 1.335 30.756 29.460 -0.064 0.000 1.169 45 W HN 0.216 nan 8.180 nan 0.000 0.561 46 V N 3.094 123.050 119.914 0.071 0.000 2.569 46 V HA 0.399 4.515 4.120 -0.007 0.000 0.301 46 V C -0.439 175.528 176.094 -0.212 0.000 1.044 46 V CA -1.214 61.031 62.300 -0.092 0.000 0.874 46 V CB 1.616 33.354 31.823 -0.141 0.000 1.002 46 V HN 0.484 nan 8.190 nan 0.000 0.424 47 E N 2.225 122.316 120.200 -0.182 0.000 2.343 47 E HA 0.620 4.966 4.350 -0.007 0.000 0.270 47 E C -1.433 175.242 176.600 0.124 0.000 0.895 47 E CA -0.895 55.459 56.400 -0.077 0.000 0.767 47 E CB 2.909 32.626 29.700 0.029 0.000 1.248 47 E HN 0.791 nan 8.360 nan 0.000 0.440 48 H N 0.536 119.689 119.070 0.137 0.000 2.622 48 H HA 0.260 4.811 4.556 -0.008 0.000 0.363 48 H C -0.610 174.834 175.328 0.193 0.000 1.151 48 H CA -1.108 55.084 56.048 0.240 0.000 1.184 48 H CB 1.717 31.608 29.762 0.216 0.000 1.643 48 H HN 0.257 nan 8.280 nan 0.000 0.531 49 N N 1.671 120.608 118.700 0.394 0.000 2.408 49 N HA 0.071 4.806 4.740 -0.007 0.000 0.257 49 N C 0.510 176.085 175.510 0.109 0.000 1.064 49 N CA -0.041 53.127 53.050 0.196 0.000 0.952 49 N CB 1.470 40.095 38.487 0.229 0.000 1.093 49 N HN 0.783 nan 8.380 nan 0.000 0.490 50 A N 4.462 127.268 122.820 -0.023 0.000 2.015 50 A HA -0.140 4.175 4.320 -0.007 0.000 0.219 50 A C 1.762 179.489 177.584 0.238 0.000 1.163 50 A CA 0.956 52.920 52.037 -0.122 0.000 0.646 50 A CB -0.193 18.335 19.000 -0.786 0.000 0.806 50 A HN 0.730 nan 8.150 nan 0.000 0.448 51 N N 0.255 119.101 118.700 0.245 0.000 2.188 51 N HA -0.127 4.609 4.740 -0.007 0.000 0.184 51 N C 1.579 177.257 175.510 0.280 0.000 1.018 51 N CA 1.552 54.821 53.050 0.365 0.000 0.858 51 N CB -0.368 38.276 38.487 0.261 0.000 0.989 51 N HN 0.673 nan 8.380 nan 0.000 0.426 52 E N 0.487 120.794 120.200 0.179 0.000 2.106 52 E HA -0.034 4.311 4.350 -0.007 0.000 0.192 52 E C 1.992 178.583 176.600 -0.015 0.000 0.984 52 E CA 0.427 56.897 56.400 0.116 0.000 0.806 52 E CB -0.022 29.777 29.700 0.166 0.000 0.750 52 E HN 0.343 nan 8.360 nan 0.000 0.458 53 I N 0.902 121.408 120.570 -0.107 0.000 2.163 53 I HA -0.280 3.885 4.170 -0.007 0.000 0.243 53 I C 2.458 178.580 176.117 0.007 0.000 1.085 53 I CA 1.242 62.337 61.300 -0.342 0.000 1.347 53 I CB -0.386 37.448 38.000 -0.276 0.000 1.044 53 I HN 0.396 nan 8.210 nan 0.000 0.408 54 W N 2.381 123.718 121.300 0.063 0.000 2.335 54 W HA -0.273 4.383 4.660 -0.007 0.000 0.311 54 W C 2.243 178.760 176.519 -0.003 0.000 1.213 54 W CA 1.447 58.812 57.345 0.033 0.000 1.274 54 W CB -0.322 29.168 29.460 0.050 0.000 1.148 54 W HN 0.185 nan 8.180 nan 0.000 0.498 55 N N 0.803 119.433 118.700 -0.115 0.000 2.149 55 N HA -0.215 4.521 4.740 -0.007 0.000 0.188 55 N C 1.996 177.371 175.510 -0.225 0.000 1.019 55 N CA 2.527 55.424 53.050 -0.255 0.000 0.857 55 N CB -0.998 37.448 38.487 -0.068 0.000 0.997 55 N HN 0.281 nan 8.380 nan 0.000 0.426 56 S N -0.316 115.304 115.700 -0.134 0.000 2.402 56 S HA -0.042 4.424 4.470 -0.007 0.000 0.229 56 S C 2.131 176.660 174.600 -0.118 0.000 1.021 56 S CA 0.900 59.051 58.200 -0.081 0.000 0.974 56 S CB -0.621 62.575 63.200 -0.007 0.000 0.800 56 S HN 0.047 nan 8.310 nan 0.000 0.484 57 V N 2.161 121.972 119.914 -0.172 0.000 2.323 57 V HA -0.163 3.952 4.120 -0.007 0.000 0.244 57 V C 2.923 178.838 176.094 -0.298 0.000 1.041 57 V CA 1.982 64.183 62.300 -0.164 0.000 1.025 57 V CB -1.017 30.782 31.823 -0.039 0.000 0.656 57 V HN 0.515 nan 8.190 nan 0.000 0.451 58 Q N 0.031 119.478 119.800 -0.590 0.000 2.077 58 Q HA -0.224 4.112 4.340 -0.007 0.000 0.206 58 Q C 2.489 178.326 176.000 -0.273 0.000 0.989 58 Q CA 2.194 57.668 55.803 -0.548 0.000 0.853 58 Q CB -0.335 27.963 28.738 -0.735 0.000 0.907 58 Q HN 0.620 nan 8.270 nan 0.000 0.418 59 S N 0.532 116.100 115.700 -0.220 0.000 2.359 59 S HA -0.153 4.313 4.470 -0.007 0.000 0.224 59 S C 2.236 176.778 174.600 -0.097 0.000 1.035 59 S CA 1.630 59.755 58.200 -0.125 0.000 1.018 59 S CB -0.479 62.669 63.200 -0.087 0.000 0.876 59 S HN 0.477 nan 8.310 nan 0.000 0.448 60 V N 0.210 120.065 119.914 -0.099 0.000 2.548 60 V HA 0.013 4.129 4.120 -0.007 0.000 0.249 60 V C 1.875 177.889 176.094 -0.134 0.000 1.055 60 V CA 1.095 63.342 62.300 -0.089 0.000 1.065 60 V CB -0.960 30.829 31.823 -0.057 0.000 0.681 60 V HN 0.407 nan 8.190 nan 0.000 0.462 61 I N 1.413 121.892 120.570 -0.153 0.000 2.142 61 I HA -0.178 3.988 4.170 -0.007 0.000 0.240 61 I C 3.024 179.034 176.117 -0.179 0.000 1.078 61 I CA 1.780 62.942 61.300 -0.229 0.000 1.343 61 I CB -0.733 37.160 38.000 -0.180 0.000 1.046 61 I HN 0.370 nan 8.210 nan 0.000 0.405 62 A N 1.021 123.817 122.820 -0.040 0.000 1.873 62 A HA -0.217 4.099 4.320 -0.007 0.000 0.218 62 A C 2.441 180.046 177.584 0.036 0.000 1.193 62 A CA 2.251 54.335 52.037 0.079 0.000 0.629 62 A CB -1.631 17.383 19.000 0.023 0.000 0.826 62 A HN 0.490 nan 8.150 nan 0.000 0.447 63 G N -0.802 107.974 108.800 -0.039 0.000 2.442 63 G HA2 -0.019 3.937 3.960 -0.007 0.000 0.219 63 G HA3 -0.019 3.937 3.960 -0.007 0.000 0.219 63 G C 1.737 176.588 174.900 -0.082 0.000 1.141 63 G CA 1.603 46.675 45.100 -0.048 0.000 0.763 63 G HN 0.870 nan 8.290 nan 0.000 0.554 64 A N 0.417 123.134 122.820 -0.171 0.000 1.877 64 A HA 0.139 4.455 4.320 -0.007 0.000 0.216 64 A C 2.157 179.598 177.584 -0.238 0.000 1.186 64 A CA 1.409 53.290 52.037 -0.259 0.000 0.620 64 A CB -0.530 18.231 19.000 -0.398 0.000 0.822 64 A HN 0.251 nan 8.150 nan 0.000 0.443 65 F N 0.095 119.944 119.950 -0.168 0.000 2.102 65 F HA -0.117 4.406 4.527 -0.007 0.000 0.298 65 F C 2.183 177.909 175.800 -0.124 0.000 1.105 65 F CA 1.075 58.963 58.000 -0.187 0.000 1.239 65 F CB -0.660 38.198 39.000 -0.236 0.000 0.991 65 F HN 0.116 nan 8.300 nan 0.000 0.474 66 I N -0.099 120.539 120.570 0.114 0.000 2.179 66 I HA -0.295 3.871 4.170 -0.007 0.000 0.242 66 I C 2.469 178.591 176.117 0.008 0.000 1.088 66 I CA 1.862 63.193 61.300 0.052 0.000 1.357 66 I CB -0.542 37.479 38.000 0.035 0.000 1.051 66 I HN 0.173 nan 8.210 nan 0.000 0.409 67 E N 0.903 121.092 120.200 -0.019 0.000 2.204 67 E HA -0.212 4.134 4.350 -0.007 0.000 0.194 67 E C 2.117 178.690 176.600 -0.045 0.000 0.989 67 E CA 1.526 57.905 56.400 -0.035 0.000 0.824 67 E CB 0.065 29.734 29.700 -0.052 0.000 0.756 67 E HN 0.528 nan 8.360 nan 0.000 0.477 68 S N -1.210 114.453 115.700 -0.061 0.000 2.470 68 S HA 0.190 4.655 4.470 -0.007 0.000 0.222 68 S C 1.777 176.334 174.600 -0.073 0.000 1.024 68 S CA 0.541 58.687 58.200 -0.090 0.000 0.931 68 S CB 0.261 63.364 63.200 -0.160 0.000 0.791 68 S HN 0.532 nan 8.310 nan 0.000 0.513 69 G N 1.190 109.968 108.800 -0.036 0.000 2.184 69 G HA2 -0.207 3.748 3.960 -0.007 0.000 0.264 69 G HA3 -0.207 3.748 3.960 -0.007 0.000 0.264 69 G C 0.052 174.917 174.900 -0.058 0.000 0.975 69 G CA 0.337 45.417 45.100 -0.033 0.000 0.642 69 G HN 0.500 nan 8.290 nan 0.000 0.536 70 I N 0.564 121.086 120.570 -0.079 0.000 2.581 70 I HA 0.424 4.589 4.170 -0.007 0.000 0.288 70 I C 1.104 177.169 176.117 -0.086 0.000 1.047 70 I CA -0.469 60.757 61.300 -0.123 0.000 1.374 70 I CB 0.941 38.767 38.000 -0.290 0.000 1.423 70 I HN 0.137 nan 8.210 nan 0.000 0.549 71 R N 5.601 126.006 120.500 -0.158 0.000 2.604 71 R HA 0.333 4.668 4.340 -0.007 0.000 0.287 71 R C -1.659 174.391 176.300 -0.417 0.000 0.970 71 R CA -1.398 54.477 56.100 -0.376 0.000 0.946 71 R CB 0.784 30.949 30.300 -0.225 0.000 1.127 71 R HN 0.281 nan 8.270 nan 0.000 0.473 72 P HA -0.286 nan 4.420 nan 0.000 0.216 72 P C 0.687 177.952 177.300 -0.059 0.000 1.154 72 P CA 1.484 64.306 63.100 -0.463 0.000 0.865 72 P CB 0.119 31.433 31.700 -0.644 0.000 0.789 73 E N -0.194 119.952 120.200 -0.089 0.000 2.331 73 E HA -0.162 4.183 4.350 -0.007 0.000 0.199 73 E C 1.553 178.181 176.600 0.046 0.000 1.008 73 E CA 1.236 57.635 56.400 -0.001 0.000 0.843 73 E CB -0.799 28.896 29.700 -0.008 0.000 0.761 73 E HN 0.172 nan 8.360 nan 0.000 0.507 74 A N 1.211 124.072 122.820 0.069 0.000 2.251 74 A HA 0.156 4.472 4.320 -0.007 0.000 0.209 74 A C 0.799 178.500 177.584 0.196 0.000 1.187 74 A CA -0.167 51.964 52.037 0.157 0.000 0.823 74 A CB 0.030 19.169 19.000 0.232 0.000 0.846 74 A HN 0.166 nan 8.150 nan 0.000 0.486 75 I N 0.650 121.319 120.570 0.164 0.000 2.337 75 I HA 0.191 4.357 4.170 -0.007 0.000 0.291 75 I C 1.489 177.626 176.117 0.032 0.000 1.046 75 I CA 0.057 61.437 61.300 0.134 0.000 1.324 75 I CB 0.464 38.606 38.000 0.236 0.000 1.409 75 I HN 0.225 nan 8.210 nan 0.000 0.494 76 A N 5.497 128.265 122.820 -0.086 0.000 1.929 76 A HA 0.343 4.659 4.320 -0.007 0.000 0.216 76 A C 1.093 178.601 177.584 -0.126 0.000 1.176 76 A CA 1.155 53.120 52.037 -0.120 0.000 0.628 76 A CB -0.127 18.724 19.000 -0.247 0.000 0.816 76 A HN 0.833 nan 8.150 nan 0.000 0.444 77 G N -1.807 106.894 108.800 -0.165 0.000 2.632 77 G HA2 0.510 4.466 3.960 -0.007 0.000 0.292 77 G HA3 0.510 4.466 3.960 -0.007 0.000 0.292 77 G C -1.428 173.428 174.900 -0.072 0.000 1.465 77 G CA -0.640 44.389 45.100 -0.118 0.000 0.824 77 G HN 0.132 nan 8.290 nan 0.000 0.509 78 I N 0.709 121.249 120.570 -0.050 0.000 2.433 78 I HA 0.622 4.787 4.170 -0.007 0.000 0.292 78 I C 0.666 176.804 176.117 0.034 0.000 1.001 78 I CA -0.709 60.593 61.300 0.003 0.000 1.119 78 I CB 2.364 40.344 38.000 -0.033 0.000 1.289 78 I HN 0.631 nan 8.210 nan 0.000 0.438 79 G N 6.440 115.282 108.800 0.069 0.000 2.420 79 G HA2 0.813 4.769 3.960 -0.007 0.000 0.331 79 G HA3 0.813 4.769 3.960 -0.007 0.000 0.331 79 G C -1.018 173.926 174.900 0.073 0.000 1.168 79 G CA -0.438 44.710 45.100 0.080 0.000 0.936 79 G HN 0.462 nan 8.290 nan 0.000 0.479 80 I N 0.761 121.364 120.570 0.056 0.000 2.498 80 I HA 0.488 4.654 4.170 -0.007 0.000 0.290 80 I C -0.138 175.998 176.117 0.032 0.000 1.032 80 I CA -0.526 60.801 61.300 0.045 0.000 1.073 80 I CB 2.748 40.762 38.000 0.023 0.000 1.251 80 I HN 0.516 nan 8.210 nan 0.000 0.426 81 T N 5.551 120.133 114.554 0.048 0.000 2.896 81 T HA 0.611 4.957 4.350 -0.007 0.000 0.297 81 T C -1.686 173.052 174.700 0.064 0.000 1.108 81 T CA -0.643 61.483 62.100 0.042 0.000 1.004 81 T CB 1.482 70.374 68.868 0.040 0.000 1.159 81 T HN 0.817 nan 8.240 nan 0.000 0.499 82 N N 1.706 120.442 118.700 0.060 0.000 2.598 82 N HA 0.209 4.944 4.740 -0.007 0.000 0.263 82 N C -1.311 174.252 175.510 0.087 0.000 1.254 82 N CA -0.871 52.236 53.050 0.095 0.000 0.863 82 N CB 1.425 39.972 38.487 0.100 0.000 1.586 82 N HN 0.833 nan 8.380 nan 0.000 0.491 83 Q N 0.816 120.714 119.800 0.163 0.000 2.308 83 Q HA 0.121 4.457 4.340 -0.007 0.000 0.313 83 Q C -0.359 175.720 176.000 0.130 0.000 1.075 83 Q CA 0.264 56.179 55.803 0.186 0.000 0.995 83 Q CB 0.592 29.606 28.738 0.460 0.000 1.107 83 Q HN 0.396 nan 8.270 nan 0.000 0.380 84 R N 1.990 122.472 120.500 -0.030 0.000 2.541 84 R HA 0.148 4.484 4.340 -0.007 0.000 0.263 84 R C 0.145 176.503 176.300 0.097 0.000 1.112 84 R CA -0.348 55.747 56.100 -0.008 0.000 1.170 84 R CB 0.388 30.621 30.300 -0.112 0.000 1.167 84 R HN 0.890 nan 8.270 nan 0.000 0.582 85 E N -1.509 118.756 120.200 0.108 0.000 5.235 85 E HA -0.249 4.097 4.350 -0.007 0.000 0.181 85 E C -0.398 176.339 176.600 0.228 0.000 1.139 85 E CA 2.208 58.705 56.400 0.163 0.000 1.955 85 E CB -1.444 28.285 29.700 0.048 0.000 1.828 85 E HN 0.667 nan 8.360 nan 0.000 0.385 86 T N 1.838 116.557 114.554 0.274 0.000 2.891 86 T HA 0.184 4.530 4.350 -0.007 0.000 0.296 86 T C 0.049 174.852 174.700 0.171 0.000 1.025 86 T CA 1.060 63.291 62.100 0.219 0.000 1.149 86 T CB 0.485 69.515 68.868 0.270 0.000 1.007 86 T HN 0.121 nan 8.240 nan 0.000 0.528 87 T N 3.698 118.334 114.554 0.138 0.000 2.812 87 T HA 0.542 4.887 4.350 -0.007 0.000 0.282 87 T C -0.358 174.398 174.700 0.093 0.000 0.990 87 T CA -0.606 61.608 62.100 0.191 0.000 0.960 87 T CB 1.148 70.178 68.868 0.270 0.000 0.948 87 T HN 0.365 nan 8.240 nan 0.000 0.438 88 V N 3.435 123.385 119.914 0.060 0.000 2.555 88 V HA 0.673 4.788 4.120 -0.007 0.000 0.302 88 V C -0.328 175.837 176.094 0.119 0.000 1.038 88 V CA -0.847 61.449 62.300 -0.007 0.000 0.887 88 V CB 1.912 33.603 31.823 -0.220 0.000 0.991 88 V HN 0.665 nan 8.190 nan 0.000 0.434 89 V N 3.949 123.907 119.914 0.074 0.000 2.495 89 V HA 0.680 4.795 4.120 -0.007 0.000 0.298 89 V C -0.755 175.363 176.094 0.040 0.000 1.031 89 V CA -0.470 61.823 62.300 -0.010 0.000 0.871 89 V CB 1.624 33.439 31.823 -0.012 0.000 0.988 89 V HN 1.082 nan 8.190 nan 0.000 0.432 90 W N 2.338 123.520 121.300 -0.197 0.000 3.062 90 W HA 0.654 5.310 4.660 -0.007 0.000 0.336 90 W C -0.962 175.454 176.519 -0.171 0.000 1.224 90 W CA -0.903 56.328 57.345 -0.190 0.000 1.159 90 W CB 0.897 30.242 29.460 -0.192 0.000 1.454 90 W HN 0.526 nan 8.180 nan 0.000 0.569 91 D N 2.416 122.908 120.400 0.153 0.000 2.312 91 D HA 0.033 4.669 4.640 -0.007 0.000 0.252 91 D C 0.883 177.272 176.300 0.148 0.000 1.150 91 D CA -0.013 54.026 54.000 0.065 0.000 0.870 91 D CB 1.745 42.602 40.800 0.096 0.000 1.153 91 D HN 0.704 nan 8.370 nan 0.000 0.457 92 K N 2.182 122.591 120.400 0.016 0.000 2.097 92 K HA -0.134 4.182 4.320 -0.007 0.000 0.206 92 K C 1.436 178.219 176.600 0.304 0.000 1.049 92 K CA 1.361 57.718 56.287 0.118 0.000 0.933 92 K CB 0.256 32.769 32.500 0.022 0.000 0.717 92 K HN 0.384 nan 8.250 nan 0.000 0.442 93 T N -0.348 114.322 114.554 0.193 0.000 2.809 93 T HA -0.092 4.254 4.350 -0.007 0.000 0.260 93 T C 1.831 176.645 174.700 0.191 0.000 1.039 93 T CA 1.752 63.956 62.100 0.172 0.000 1.141 93 T CB -0.189 68.742 68.868 0.104 0.000 0.869 93 T HN 0.534 nan 8.240 nan 0.000 0.437 94 T N -1.222 113.445 114.554 0.188 0.000 3.057 94 T HA 0.359 4.704 4.350 -0.007 0.000 0.254 94 T C 1.900 176.739 174.700 0.231 0.000 1.094 94 T CA 0.962 63.164 62.100 0.171 0.000 1.088 94 T CB -0.168 68.780 68.868 0.132 0.000 0.934 94 T HN 0.518 nan 8.240 nan 0.000 0.497 95 G N 1.096 110.106 108.800 0.351 0.000 2.184 95 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.264 95 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.264 95 G C -0.032 175.066 174.900 0.330 0.000 0.975 95 G CA 0.055 45.407 45.100 0.419 0.000 0.642 95 G HN 0.627 nan 8.290 nan 0.000 0.536 96 Q N 0.762 120.724 119.800 0.271 0.000 2.279 96 Q HA 0.393 4.729 4.340 -0.007 0.000 0.256 96 Q C -2.305 173.811 176.000 0.193 0.000 0.937 96 Q CA -1.836 54.095 55.803 0.213 0.000 0.933 96 Q CB 1.264 30.090 28.738 0.147 0.000 1.189 96 Q HN 0.235 nan 8.270 nan 0.000 0.417 97 P HA 0.010 nan 4.420 nan 0.000 0.266 97 P C 0.892 178.216 177.300 0.041 0.000 1.195 97 P CA 0.143 63.252 63.100 0.015 0.000 0.768 97 P CB 0.374 31.971 31.700 -0.172 0.000 0.838 98 I N -0.143 120.449 120.570 0.037 0.000 2.830 98 I HA 0.256 4.422 4.170 -0.007 0.000 0.263 98 I C 0.624 176.761 176.117 0.033 0.000 1.230 98 I CA 0.704 62.023 61.300 0.032 0.000 1.480 98 I CB -0.171 37.839 38.000 0.017 0.000 1.095 98 I HN 0.235 nan 8.210 nan 0.000 0.455 99 A N 0.456 123.293 122.820 0.028 0.000 2.483 99 A HA 0.423 4.738 4.320 -0.007 0.000 0.294 99 A C -1.056 176.536 177.584 0.015 0.000 1.077 99 A CA -0.848 51.216 52.037 0.045 0.000 0.633 99 A CB 0.145 19.208 19.000 0.105 0.000 1.318 99 A HN 0.145 nan 8.150 nan 0.000 0.455 100 N N 0.698 119.409 118.700 0.019 0.000 2.374 100 N HA 0.404 5.139 4.740 -0.007 0.000 0.241 100 N C 0.445 175.948 175.510 -0.011 0.000 1.262 100 N CA 0.912 53.961 53.050 -0.001 0.000 0.880 100 N CB 0.645 39.131 38.487 -0.001 0.000 1.105 100 N HN 1.042 nan 8.380 nan 0.000 0.438 101 A N 1.854 124.659 122.820 -0.024 0.000 2.445 101 A HA 0.291 4.607 4.320 -0.007 0.000 0.242 101 A C 0.404 177.953 177.584 -0.059 0.000 1.075 101 A CA -0.153 51.861 52.037 -0.037 0.000 0.777 101 A CB -0.111 18.873 19.000 -0.028 0.000 1.013 101 A HN 0.642 nan 8.150 nan 0.000 0.493 102 I N 2.676 123.197 120.570 -0.081 0.000 2.315 102 I HA 0.214 4.380 4.170 -0.007 0.000 0.291 102 I C -0.097 175.933 176.117 -0.145 0.000 1.006 102 I CA -0.541 60.656 61.300 -0.173 0.000 1.265 102 I CB 1.444 39.304 38.000 -0.234 0.000 1.387 102 I HN 0.338 nan 8.210 nan 0.000 0.475 103 V N 6.332 126.093 119.914 -0.255 0.000 2.881 103 V HA -0.016 4.100 4.120 -0.007 0.000 0.303 103 V C 1.227 177.244 176.094 -0.129 0.000 1.070 103 V CA -0.341 61.788 62.300 -0.286 0.000 1.074 103 V CB 0.984 32.433 31.823 -0.623 0.000 1.012 103 V HN 0.956 nan 8.190 nan 0.000 0.482 104 W N 1.776 123.099 121.300 0.038 0.000 2.331 104 W HA -0.227 4.428 4.660 -0.008 0.000 0.291 104 W C 1.352 177.957 176.519 0.144 0.000 1.214 104 W CA 1.264 58.692 57.345 0.139 0.000 1.228 104 W CB -0.773 28.847 29.460 0.266 0.000 1.135 104 W HN 0.670 nan 8.180 nan 0.000 0.537 105 Q N 1.114 120.565 119.800 -0.582 0.000 2.226 105 Q HA -0.094 4.242 4.340 -0.007 0.000 0.204 105 Q C 1.378 177.225 176.000 -0.256 0.000 0.975 105 Q CA 1.037 56.494 55.803 -0.576 0.000 0.866 105 Q CB -0.215 28.059 28.738 -0.774 0.000 0.915 105 Q HN 0.077 nan 8.270 nan 0.000 0.440 106 S N 0.046 115.611 115.700 -0.225 0.000 2.564 106 S HA 0.118 4.583 4.470 -0.007 0.000 0.278 106 S C 0.558 175.039 174.600 -0.198 0.000 1.333 106 S CA -0.242 57.837 58.200 -0.203 0.000 1.048 106 S CB 0.564 63.587 63.200 -0.295 0.000 0.900 106 S HN 0.212 nan 8.310 nan 0.000 0.505 107 R N 1.993 122.385 120.500 -0.179 0.000 2.468 107 R HA 0.079 4.415 4.340 -0.007 0.000 0.280 107 R C 1.921 178.048 176.300 -0.289 0.000 0.963 107 R CA -0.036 55.972 56.100 -0.153 0.000 1.083 107 R CB 0.171 30.451 30.300 -0.034 0.000 1.200 107 R HN 0.798 nan 8.270 nan 0.000 0.541 108 Q N 0.227 119.630 119.800 -0.663 0.000 2.224 108 Q HA -0.091 4.245 4.340 -0.007 0.000 0.203 108 Q C 1.209 176.784 176.000 -0.709 0.000 0.970 108 Q CA 1.819 56.893 55.803 -1.215 0.000 0.865 108 Q CB -0.055 27.206 28.738 -2.462 0.000 0.922 108 Q HN 0.125 nan 8.270 nan 0.000 0.445 109 S N -0.546 114.865 115.700 -0.482 0.000 2.634 109 S HA 0.191 4.657 4.470 -0.007 0.000 0.221 109 S C 1.442 176.033 174.600 -0.016 0.000 0.952 109 S CA 0.047 58.166 58.200 -0.135 0.000 0.930 109 S CB 0.444 63.600 63.200 -0.073 0.000 0.780 109 S HN 0.252 nan 8.310 nan 0.000 0.498 110 S N 3.435 119.112 115.700 -0.037 0.000 2.383 110 S HA 0.007 4.472 4.470 -0.007 0.000 0.229 110 S C -0.798 173.836 174.600 0.057 0.000 1.030 110 S CA 1.356 59.569 58.200 0.021 0.000 1.002 110 S CB -1.251 61.961 63.200 0.020 0.000 0.829 110 S HN 0.501 nan 8.310 nan 0.000 0.467 111 P HA -0.051 nan 4.420 nan 0.000 0.218 111 P C 1.117 178.463 177.300 0.076 0.000 1.148 111 P CA 0.968 64.118 63.100 0.082 0.000 0.822 111 P CB -0.071 31.693 31.700 0.107 0.000 0.784 112 I N -1.160 119.461 120.570 0.085 0.000 2.406 112 I HA -0.161 4.005 4.170 -0.007 0.000 0.249 112 I C 2.328 178.488 176.117 0.071 0.000 1.122 112 I CA 1.128 62.472 61.300 0.073 0.000 1.431 112 I CB -0.706 37.342 38.000 0.081 0.000 1.087 112 I HN -0.105 nan 8.210 nan 0.000 0.424 113 A N 0.665 123.531 122.820 0.077 0.000 1.855 113 A HA -0.226 4.090 4.320 -0.007 0.000 0.215 113 A C 1.968 179.606 177.584 0.090 0.000 1.191 113 A CA 1.978 54.070 52.037 0.090 0.000 0.613 113 A CB -0.651 18.409 19.000 0.100 0.000 0.829 113 A HN 0.307 nan 8.150 nan 0.000 0.442 114 D N -0.798 119.649 120.400 0.079 0.000 2.133 114 D HA -0.212 4.423 4.640 -0.007 0.000 0.192 114 D C 2.046 178.387 176.300 0.070 0.000 1.001 114 D CA 1.949 55.991 54.000 0.071 0.000 0.844 114 D CB -0.388 40.448 40.800 0.059 0.000 0.944 114 D HN 0.560 nan 8.370 nan 0.000 0.447 115 Q N 0.385 120.226 119.800 0.069 0.000 2.084 115 Q HA -0.046 4.289 4.340 -0.007 0.000 0.202 115 Q C 2.218 178.276 176.000 0.096 0.000 0.978 115 Q CA 0.958 56.802 55.803 0.068 0.000 0.844 115 Q CB -0.420 28.353 28.738 0.058 0.000 0.898 115 Q HN 0.321 nan 8.270 nan 0.000 0.426 116 L N -0.051 121.240 121.223 0.113 0.000 2.083 116 L HA -0.212 4.124 4.340 -0.007 0.000 0.209 116 L C 2.335 179.316 176.870 0.184 0.000 1.083 116 L CA 1.525 56.474 54.840 0.181 0.000 0.752 116 L CB -0.389 41.746 42.059 0.126 0.000 0.899 116 L HN 0.235 nan 8.230 nan 0.000 0.433 117 K N -0.431 120.039 120.400 0.118 0.000 2.025 117 K HA -0.116 4.200 4.320 -0.007 0.000 0.207 117 K C 2.032 178.662 176.600 0.050 0.000 1.049 117 K CA 1.114 57.452 56.287 0.085 0.000 0.933 117 K CB -0.251 32.296 32.500 0.078 0.000 0.714 117 K HN 0.069 nan 8.250 nan 0.000 0.438 118 V N 2.318 122.261 119.914 0.048 0.000 2.392 118 V HA -0.228 3.888 4.120 -0.007 0.000 0.249 118 V C 1.023 177.118 176.094 0.003 0.000 1.059 118 V CA 1.884 64.199 62.300 0.024 0.000 1.051 118 V CB -0.459 31.381 31.823 0.028 0.000 0.658 118 V HN 0.278 nan 8.190 nan 0.000 0.455 119 D N -0.012 120.397 120.400 0.015 0.000 2.349 119 D HA 0.214 4.850 4.640 -0.007 0.000 0.224 119 D C 1.614 177.765 176.300 -0.248 0.000 1.029 119 D CA 0.993 54.964 54.000 -0.048 0.000 0.879 119 D CB 0.066 40.906 40.800 0.065 0.000 0.906 119 D HN 0.513 nan 8.370 nan 0.000 0.528 120 G N 0.799 109.499 108.800 -0.167 0.000 2.149 120 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.235 120 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.235 120 G C 0.636 175.401 174.900 -0.225 0.000 1.018 120 G CA -0.179 44.809 45.100 -0.187 0.000 0.728 120 G HN 0.439 nan 8.290 nan 0.000 0.508 121 H N -0.250 118.835 119.070 0.025 0.000 2.551 121 H HA 0.122 4.673 4.556 -0.007 0.000 0.271 121 H C 2.469 177.818 175.328 0.034 0.000 0.984 121 H CA 1.016 57.079 56.048 0.026 0.000 1.164 121 H CB 0.211 29.988 29.762 0.025 0.000 1.437 121 H HN 0.386 nan 8.280 nan 0.000 0.550 122 T N 1.115 115.742 114.554 0.121 0.000 2.624 122 T HA -0.248 4.098 4.350 -0.007 0.000 0.268 122 T C 1.978 176.738 174.700 0.100 0.000 1.041 122 T CA 2.078 64.237 62.100 0.098 0.000 1.159 122 T CB 0.028 68.933 68.868 0.062 0.000 0.863 122 T HN 0.561 nan 8.240 nan 0.000 0.434 123 E N 0.349 120.596 120.200 0.079 0.000 2.047 123 E HA -0.115 4.231 4.350 -0.007 0.000 0.191 123 E C 2.311 178.968 176.600 0.095 0.000 0.987 123 E CA 0.921 57.371 56.400 0.083 0.000 0.799 123 E CB -0.258 29.471 29.700 0.048 0.000 0.752 123 E HN 0.416 nan 8.360 nan 0.000 0.449 124 M N 0.553 120.204 119.600 0.085 0.000 2.080 124 M HA -0.172 4.304 4.480 -0.007 0.000 0.260 124 M C 1.928 178.267 176.300 0.064 0.000 1.068 124 M CA 1.354 56.699 55.300 0.074 0.000 1.109 124 M CB -0.124 32.540 32.600 0.106 0.000 1.342 124 M HN 0.259 nan 8.290 nan 0.000 0.405 125 I N -0.380 120.239 120.570 0.083 0.000 2.179 125 I HA -0.299 3.866 4.170 -0.007 0.000 0.242 125 I C 2.418 178.559 176.117 0.040 0.000 1.088 125 I CA 1.770 63.100 61.300 0.051 0.000 1.357 125 I CB -1.962 36.075 38.000 0.062 0.000 1.051 125 I HN 0.435 nan 8.210 nan 0.000 0.409 126 H N 1.336 120.400 119.070 -0.010 0.000 2.387 126 H HA -0.135 4.416 4.556 -0.007 0.000 0.299 126 H C 2.100 177.434 175.328 0.010 0.000 1.090 126 H CA 1.906 57.939 56.048 -0.025 0.000 1.332 126 H CB 0.093 29.838 29.762 -0.028 0.000 1.386 126 H HN 0.378 nan 8.280 nan 0.000 0.516 127 E N 0.022 120.182 120.200 -0.067 0.000 2.106 127 E HA -0.143 4.203 4.350 -0.007 0.000 0.192 127 E C 2.030 178.629 176.600 -0.001 0.000 0.984 127 E CA 1.081 57.429 56.400 -0.086 0.000 0.806 127 E CB 0.088 29.764 29.700 -0.039 0.000 0.750 127 E HN 0.496 nan 8.360 nan 0.000 0.458 128 K N -0.184 120.216 120.400 -0.000 0.000 2.116 128 K HA -0.044 4.272 4.320 -0.007 0.000 0.203 128 K C 2.217 178.774 176.600 -0.071 0.000 1.052 128 K CA 1.613 57.913 56.287 0.022 0.000 0.952 128 K CB 0.182 32.673 32.500 -0.014 0.000 0.729 128 K HN 0.148 nan 8.250 nan 0.000 0.446 129 T N -4.302 110.178 114.554 -0.124 0.000 2.971 129 T HA 0.223 4.568 4.350 -0.007 0.000 0.252 129 T C 1.446 176.019 174.700 -0.212 0.000 1.022 129 T CA 0.471 62.474 62.100 -0.162 0.000 0.980 129 T CB 0.854 69.637 68.868 -0.142 0.000 1.044 129 T HN 0.275 nan 8.240 nan 0.000 0.501 130 G N 1.473 110.104 108.800 -0.282 0.000 2.184 130 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.264 130 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.264 130 G C 0.031 174.869 174.900 -0.104 0.000 0.975 130 G CA 0.612 45.538 45.100 -0.291 0.000 0.642 130 G HN 0.649 nan 8.290 nan 0.000 0.536 131 L N -0.394 120.748 121.223 -0.134 0.000 2.578 131 L HA 0.863 5.199 4.340 -0.007 0.000 0.259 131 L C 0.957 177.822 176.870 -0.009 0.000 1.082 131 L CA -0.982 53.722 54.840 -0.227 0.000 0.843 131 L CB 1.160 42.733 42.059 -0.809 0.000 1.535 131 L HN 0.314 nan 8.230 nan 0.000 0.510 132 V N -2.051 117.825 119.914 -0.064 0.000 2.823 132 V HA 0.473 4.588 4.120 -0.007 0.000 0.312 132 V C -0.213 175.991 176.094 0.183 0.000 1.072 132 V CA -0.841 61.474 62.300 0.024 0.000 0.937 132 V CB 1.864 33.610 31.823 -0.129 0.000 1.013 132 V HN 0.491 nan 8.190 nan 0.000 0.430 133 I N 2.919 123.581 120.570 0.152 0.000 2.576 133 I HA 0.330 4.495 4.170 -0.007 0.000 0.288 133 I C -0.104 176.157 176.117 0.240 0.000 1.126 133 I CA 1.031 62.446 61.300 0.191 0.000 1.362 133 I CB -0.337 37.748 38.000 0.141 0.000 1.419 133 I HN 0.899 nan 8.210 nan 0.000 0.533 134 D N 3.881 124.476 120.400 0.325 0.000 2.655 134 D HA 0.445 5.080 4.640 -0.007 0.000 0.229 134 D C 0.504 176.926 176.300 0.202 0.000 1.229 134 D CA -0.445 53.710 54.000 0.258 0.000 0.807 134 D CB 1.666 42.650 40.800 0.308 0.000 1.514 134 D HN 0.385 nan 8.370 nan 0.000 0.444 135 A N 1.790 124.671 122.820 0.102 0.000 2.131 135 A HA -0.180 4.136 4.320 -0.007 0.000 0.220 135 A C 1.715 179.324 177.584 0.041 0.000 1.158 135 A CA 1.223 53.286 52.037 0.043 0.000 0.665 135 A CB -0.820 18.164 19.000 -0.027 0.000 0.795 135 A HN 0.674 nan 8.150 nan 0.000 0.460 136 Y N 0.071 120.252 120.300 -0.198 0.000 2.151 136 Y HA -0.145 4.401 4.550 -0.007 0.000 0.284 136 Y C 0.405 176.136 175.900 -0.282 0.000 1.166 136 Y CA 0.314 58.214 58.100 -0.334 0.000 1.163 136 Y CB -0.676 37.418 38.460 -0.610 0.000 0.974 136 Y HN 0.245 nan 8.280 nan 0.000 0.511 137 F N -0.750 119.251 119.950 0.085 0.000 2.368 137 F HA 0.235 4.758 4.527 -0.007 0.000 0.315 137 F C 1.933 177.755 175.800 0.037 0.000 1.145 137 F CA 0.092 58.070 58.000 -0.036 0.000 1.095 137 F CB 0.253 39.240 39.000 -0.022 0.000 1.286 137 F HN -0.351 nan 8.300 nan 0.000 0.530 138 S N 0.354 116.217 115.700 0.272 0.000 2.402 138 S HA -0.147 4.319 4.470 -0.007 0.000 0.229 138 S C 2.180 176.823 174.600 0.072 0.000 1.021 138 S CA 0.971 59.295 58.200 0.207 0.000 0.974 138 S CB -0.507 62.902 63.200 0.349 0.000 0.800 138 S HN 0.691 nan 8.310 nan 0.000 0.484 139 A N 2.027 124.884 122.820 0.061 0.000 1.865 139 A HA -0.183 4.132 4.320 -0.007 0.000 0.217 139 A C 2.492 180.063 177.584 -0.022 0.000 1.191 139 A CA 2.354 54.369 52.037 -0.036 0.000 0.623 139 A CB -1.571 17.430 19.000 0.003 0.000 0.826 139 A HN 0.636 nan 8.150 nan 0.000 0.444 140 T N -2.266 112.314 114.554 0.043 0.000 2.995 140 T HA -0.045 4.300 4.350 -0.007 0.000 0.269 140 T C 1.700 176.437 174.700 0.062 0.000 1.091 140 T CA 1.400 63.529 62.100 0.049 0.000 1.128 140 T CB -0.266 68.644 68.868 0.069 0.000 0.891 140 T HN 0.553 nan 8.240 nan 0.000 0.492 141 K N 0.860 121.285 120.400 0.043 0.000 2.026 141 K HA -0.005 4.310 4.320 -0.007 0.000 0.208 141 K C 2.373 179.025 176.600 0.087 0.000 1.048 141 K CA 1.329 57.641 56.287 0.041 0.000 0.929 141 K CB -0.634 31.886 32.500 0.032 0.000 0.713 141 K HN 0.212 nan 8.250 nan 0.000 0.439 142 V N 1.817 121.734 119.914 0.005 0.000 2.255 142 V HA -0.280 3.836 4.120 -0.007 0.000 0.247 142 V C 2.429 178.510 176.094 -0.021 0.000 1.051 142 V CA 1.962 64.228 62.300 -0.057 0.000 1.018 142 V CB -0.570 31.081 31.823 -0.287 0.000 0.641 142 V HN 0.276 nan 8.190 nan 0.000 0.445 143 R N -0.500 119.987 120.500 -0.021 0.000 2.091 143 R HA -0.240 4.095 4.340 -0.007 0.000 0.238 143 R C 1.947 178.261 176.300 0.023 0.000 1.136 143 R CA 2.139 58.229 56.100 -0.016 0.000 0.959 143 R CB -1.306 28.985 30.300 -0.014 0.000 0.856 143 R HN 0.613 nan 8.270 nan 0.000 0.437 144 W N 0.530 121.776 121.300 -0.091 0.000 2.335 144 W HA -0.181 4.475 4.660 -0.006 0.000 0.311 144 W C 1.815 178.282 176.519 -0.086 0.000 1.213 144 W CA 2.029 59.314 57.345 -0.100 0.000 1.274 144 W CB -0.297 29.075 29.460 -0.146 0.000 1.148 144 W HN 0.144 nan 8.180 nan 0.000 0.498 145 L N -0.123 121.253 121.223 0.256 0.000 2.093 145 L HA -0.221 4.115 4.340 -0.007 0.000 0.208 145 L C 2.334 179.162 176.870 -0.070 0.000 1.085 145 L CA 1.022 55.947 54.840 0.142 0.000 0.755 145 L CB -0.817 41.343 42.059 0.168 0.000 0.904 145 L HN 0.047 nan 8.230 nan 0.000 0.435 146 L N -0.896 120.281 121.223 -0.078 0.000 2.395 146 L HA -0.095 4.240 4.340 -0.007 0.000 0.218 146 L C 1.721 178.500 176.870 -0.151 0.000 1.130 146 L CA 0.379 55.156 54.840 -0.107 0.000 0.826 146 L CB -0.392 41.611 42.059 -0.093 0.000 0.941 146 L HN 0.236 nan 8.230 nan 0.000 0.451 147 D N -0.146 120.125 120.400 -0.216 0.000 2.183 147 D HA -0.073 4.562 4.640 -0.007 0.000 0.205 147 D C 1.748 177.850 176.300 -0.331 0.000 0.962 147 D CA 0.952 54.797 54.000 -0.258 0.000 0.849 147 D CB 0.129 40.745 40.800 -0.307 0.000 0.978 147 D HN 0.243 nan 8.370 nan 0.000 0.488 148 N N -0.127 118.275 118.700 -0.497 0.000 2.294 148 N HA 0.037 4.773 4.740 -0.007 0.000 0.186 148 N C 0.050 175.366 175.510 -0.324 0.000 1.107 148 N CA 0.002 52.719 53.050 -0.556 0.000 0.884 148 N CB 1.636 39.413 38.487 -1.182 0.000 1.030 148 N HN 0.089 nan 8.380 nan 0.000 0.482 149 I N 3.497 123.929 120.570 -0.229 0.000 2.301 149 I HA 0.075 4.241 4.170 -0.007 0.000 0.292 149 I C 0.311 176.375 176.117 -0.089 0.000 1.046 149 I CA -0.600 60.636 61.300 -0.106 0.000 1.282 149 I CB 0.211 38.183 38.000 -0.046 0.000 1.409 149 I HN -0.096 nan 8.210 nan 0.000 0.484 150 E N 5.448 125.607 120.200 -0.068 0.000 2.585 150 E HA 0.106 4.451 4.350 -0.007 0.000 0.252 150 E C 1.229 177.801 176.600 -0.046 0.000 0.981 150 E CA 0.573 56.939 56.400 -0.057 0.000 0.943 150 E CB 0.276 29.953 29.700 -0.039 0.000 0.923 150 E HN 0.917 nan 8.360 nan 0.000 0.486 151 G N 2.629 111.399 108.800 -0.050 0.000 2.199 151 G HA2 -0.409 3.546 3.960 -0.007 0.000 0.254 151 G HA3 -0.409 3.546 3.960 -0.007 0.000 0.254 151 G C 1.086 175.958 174.900 -0.047 0.000 0.982 151 G CA 0.768 45.843 45.100 -0.042 0.000 0.632 151 G HN 0.727 nan 8.290 nan 0.000 0.529 152 A N -0.121 122.666 122.820 -0.055 0.000 1.908 152 A HA -0.026 4.290 4.320 -0.007 0.000 0.218 152 A C 2.180 179.724 177.584 -0.067 0.000 1.181 152 A CA 2.590 54.592 52.037 -0.059 0.000 0.627 152 A CB -0.453 18.510 19.000 -0.062 0.000 0.818 152 A HN 0.895 nan 8.150 nan 0.000 0.445 153 Q N -0.102 119.655 119.800 -0.072 0.000 2.084 153 Q HA -0.206 4.129 4.340 -0.007 0.000 0.202 153 Q C 1.930 177.892 176.000 -0.063 0.000 0.978 153 Q CA 2.325 58.084 55.803 -0.073 0.000 0.844 153 Q CB -0.316 28.378 28.738 -0.073 0.000 0.898 153 Q HN 0.776 nan 8.270 nan 0.000 0.426 154 E N -0.461 119.706 120.200 -0.054 0.000 2.106 154 E HA -0.172 4.174 4.350 -0.007 0.000 0.192 154 E C 1.657 178.230 176.600 -0.045 0.000 0.984 154 E CA 0.981 57.354 56.400 -0.045 0.000 0.806 154 E CB 0.070 29.748 29.700 -0.037 0.000 0.750 154 E HN 0.293 nan 8.360 nan 0.000 0.458 155 K N 0.063 120.434 120.400 -0.047 0.000 2.057 155 K HA -0.091 4.224 4.320 -0.007 0.000 0.206 155 K C 2.172 178.734 176.600 -0.063 0.000 1.050 155 K CA 0.974 57.232 56.287 -0.048 0.000 0.935 155 K CB -0.111 32.363 32.500 -0.045 0.000 0.715 155 K HN 0.118 nan 8.250 nan 0.000 0.439 156 A N 2.010 124.785 122.820 -0.076 0.000 1.902 156 A HA -0.200 4.115 4.320 -0.007 0.000 0.217 156 A C 1.514 179.049 177.584 -0.081 0.000 1.181 156 A CA 1.906 53.887 52.037 -0.093 0.000 0.623 156 A CB -0.411 18.527 19.000 -0.103 0.000 0.818 156 A HN 0.184 nan 8.150 nan 0.000 0.443 157 D N 0.139 120.499 120.400 -0.067 0.000 2.310 157 D HA -0.064 4.571 4.640 -0.007 0.000 0.212 157 D C 0.426 176.698 176.300 -0.045 0.000 0.965 157 D CA 0.734 54.700 54.000 -0.056 0.000 0.879 157 D CB -0.236 40.535 40.800 -0.048 0.000 0.921 157 D HN 0.358 nan 8.370 nan 0.000 0.510 158 N N -0.371 118.302 118.700 -0.044 0.000 2.273 158 N HA 0.181 4.916 4.740 -0.007 0.000 0.231 158 N C 0.969 176.458 175.510 -0.035 0.000 1.134 158 N CA 0.294 53.324 53.050 -0.034 0.000 0.856 158 N CB 0.914 39.385 38.487 -0.027 0.000 1.068 158 N HN 0.081 nan 8.380 nan 0.000 0.510 159 G N 0.951 109.722 108.800 -0.048 0.000 2.203 159 G HA2 -0.325 3.630 3.960 -0.007 0.000 0.263 159 G HA3 -0.325 3.630 3.960 -0.007 0.000 0.263 159 G C 0.709 175.574 174.900 -0.059 0.000 1.012 159 G CA 0.529 45.598 45.100 -0.052 0.000 0.749 159 G HN 0.478 nan 8.290 nan 0.000 0.512 160 E N -1.041 119.118 120.200 -0.067 0.000 2.415 160 E HA 0.273 4.618 4.350 -0.007 0.000 0.197 160 E C 1.013 177.545 176.600 -0.114 0.000 1.007 160 E CA 0.117 56.480 56.400 -0.061 0.000 0.890 160 E CB 0.397 30.075 29.700 -0.037 0.000 0.891 160 E HN 0.553 nan 8.360 nan 0.000 0.496 161 L N 1.633 122.755 121.223 -0.168 0.000 2.334 161 L HA 0.505 4.840 4.340 -0.007 0.000 0.276 161 L C -0.466 176.151 176.870 -0.422 0.000 1.014 161 L CA -0.745 53.932 54.840 -0.272 0.000 0.815 161 L CB 1.586 43.525 42.059 -0.200 0.000 1.268 161 L HN -0.082 nan 8.230 nan 0.000 0.428 162 L N 1.900 122.655 121.223 -0.779 0.000 2.354 162 L HA 0.533 4.869 4.340 -0.007 0.000 0.269 162 L C -0.827 175.439 176.870 -1.006 0.000 1.005 162 L CA -0.597 53.644 54.840 -0.998 0.000 0.819 162 L CB 2.369 43.395 42.059 -1.722 0.000 1.311 162 L HN 0.378 nan 8.230 nan 0.000 0.423 163 F N 0.817 120.351 119.950 -0.693 0.000 2.425 163 F HA 0.845 5.368 4.527 -0.007 0.000 0.331 163 F C 0.066 175.724 175.800 -0.236 0.000 1.085 163 F CA -0.545 57.201 58.000 -0.425 0.000 1.028 163 F CB 1.814 40.661 39.000 -0.254 0.000 1.177 163 F HN 0.355 nan 8.300 nan 0.000 0.487 164 G N 2.380 110.635 108.800 -0.909 0.000 2.703 164 G HA2 0.470 4.425 3.960 -0.007 0.000 0.294 164 G HA3 0.470 4.425 3.960 -0.007 0.000 0.294 164 G C -1.101 173.440 174.900 -0.598 0.000 1.451 164 G CA -0.401 44.255 45.100 -0.740 0.000 0.869 164 G HN 0.885 nan 8.290 nan 0.000 0.516 165 T N -0.273 114.016 114.554 -0.441 0.000 2.698 165 T HA 0.294 4.640 4.350 -0.007 0.000 0.295 165 T C 1.541 176.279 174.700 0.063 0.000 1.007 165 T CA -0.612 61.442 62.100 -0.076 0.000 0.980 165 T CB 0.710 69.588 68.868 0.016 0.000 1.036 165 T HN 0.170 nan 8.240 nan 0.000 0.526 166 I N 2.014 122.655 120.570 0.118 0.000 2.315 166 I HA -0.128 4.037 4.170 -0.007 0.000 0.248 166 I C 2.499 178.717 176.117 0.170 0.000 1.117 166 I CA 1.331 62.743 61.300 0.187 0.000 1.404 166 I CB -1.504 36.614 38.000 0.196 0.000 1.071 166 I HN 0.836 nan 8.210 nan 0.000 0.419 167 D N 0.000 120.454 120.400 0.089 0.000 2.106 167 D HA -0.237 4.399 4.640 -0.007 0.000 0.191 167 D C 2.111 178.427 176.300 0.027 0.000 0.997 167 D CA 1.889 55.906 54.000 0.027 0.000 0.834 167 D CB -0.628 40.149 40.800 -0.039 0.000 0.956 167 D HN 0.236 nan 8.370 nan 0.000 0.448 168 S N -0.498 115.241 115.700 0.065 0.000 2.356 168 S HA -0.155 4.311 4.470 -0.007 0.000 0.223 168 S C 1.673 176.433 174.600 0.267 0.000 1.032 168 S CA 1.365 59.658 58.200 0.155 0.000 1.005 168 S CB -0.882 62.421 63.200 0.172 0.000 0.867 168 S HN 0.581 nan 8.310 nan 0.000 0.449 169 W N 1.744 123.038 121.300 -0.010 0.000 2.318 169 W HA -0.192 4.463 4.660 -0.008 0.000 0.313 169 W C 1.629 178.005 176.519 -0.238 0.000 1.221 169 W CA 1.324 58.462 57.345 -0.345 0.000 1.266 169 W CB -0.513 28.755 29.460 -0.319 0.000 1.150 169 W HN 0.340 nan 8.180 nan 0.000 0.496 170 L N 0.321 121.454 121.223 -0.150 0.000 2.046 170 L HA -0.253 4.083 4.340 -0.007 0.000 0.208 170 L C 2.475 179.186 176.870 -0.265 0.000 1.077 170 L CA 1.199 55.883 54.840 -0.261 0.000 0.747 170 L CB -1.360 40.711 42.059 0.020 0.000 0.896 170 L HN -0.177 nan 8.230 nan 0.000 0.432 171 V N -0.548 119.291 119.914 -0.124 0.000 2.343 171 V HA -0.314 3.802 4.120 -0.007 0.000 0.247 171 V C 2.151 178.171 176.094 -0.123 0.000 1.051 171 V CA 1.876 64.114 62.300 -0.103 0.000 1.036 171 V CB -0.672 31.106 31.823 -0.075 0.000 0.654 171 V HN 0.653 nan 8.190 nan 0.000 0.451 172 W N 1.324 122.460 121.300 -0.274 0.000 2.317 172 W HA -0.244 4.412 4.660 -0.008 0.000 0.318 172 W C 2.357 178.533 176.519 -0.572 0.000 1.227 172 W CA 2.118 59.268 57.345 -0.324 0.000 1.269 172 W CB -0.364 28.869 29.460 -0.378 0.000 1.155 172 W HN 0.168 nan 8.180 nan 0.000 0.484 173 K N 0.707 120.635 120.400 -0.786 0.000 2.032 173 K HA -0.172 4.144 4.320 -0.007 0.000 0.209 173 K C 2.196 178.263 176.600 -0.887 0.000 1.048 173 K CA 1.723 57.257 56.287 -1.254 0.000 0.927 173 K CB -1.285 29.822 32.500 -2.322 0.000 0.712 173 K HN 0.364 nan 8.250 nan 0.000 0.441 174 L N 1.077 121.953 121.223 -0.579 0.000 2.131 174 L HA -0.138 4.198 4.340 -0.007 0.000 0.210 174 L C 2.047 178.768 176.870 -0.247 0.000 1.092 174 L CA 1.657 56.368 54.840 -0.215 0.000 0.759 174 L CB -0.692 41.316 42.059 -0.086 0.000 0.903 174 L HN 0.302 nan 8.230 nan 0.000 0.435 175 T N -5.159 109.208 114.554 -0.312 0.000 3.163 175 T HA 0.031 4.377 4.350 -0.007 0.000 0.252 175 T C 0.636 175.120 174.700 -0.361 0.000 1.056 175 T CA -0.141 61.791 62.100 -0.281 0.000 0.947 175 T CB -0.194 68.547 68.868 -0.212 0.000 1.016 175 T HN 0.186 nan 8.240 nan 0.000 0.554 176 D N 1.494 121.636 120.400 -0.431 0.000 2.706 176 D HA -0.166 4.469 4.640 -0.007 0.000 0.230 176 D C 1.293 177.189 176.300 -0.672 0.000 1.184 176 D CA 1.626 55.362 54.000 -0.440 0.000 0.628 176 D CB -1.546 39.201 40.800 -0.088 0.000 1.019 176 D HN 0.935 nan 8.370 nan 0.000 0.415 177 G N -0.620 107.444 108.800 -1.226 0.000 2.175 177 G HA2 -0.397 3.558 3.960 -0.007 0.000 0.244 177 G HA3 -0.397 3.558 3.960 -0.007 0.000 0.244 177 G C 0.934 175.375 174.900 -0.764 0.000 0.982 177 G CA 0.662 44.737 45.100 -1.707 0.000 0.641 177 G HN 0.531 nan 8.290 nan 0.000 0.527 178 Q N -0.765 118.781 119.800 -0.424 0.000 2.245 178 Q HA 0.280 4.616 4.340 -0.007 0.000 0.201 178 Q C 0.700 176.679 176.000 -0.035 0.000 0.955 178 Q CA 1.331 57.036 55.803 -0.164 0.000 0.870 178 Q CB 0.474 29.146 28.738 -0.111 0.000 0.945 178 Q HN 0.471 nan 8.270 nan 0.000 0.461 179 V N 0.629 120.532 119.914 -0.018 0.000 2.531 179 V HA 0.192 4.307 4.120 -0.007 0.000 0.301 179 V C -1.187 175.105 176.094 0.329 0.000 1.034 179 V CA -0.849 61.526 62.300 0.126 0.000 0.865 179 V CB 1.475 33.343 31.823 0.074 0.000 0.995 179 V HN 0.126 nan 8.190 nan 0.000 0.424 180 H N 3.681 122.912 119.070 0.268 0.000 2.645 180 H HA 0.740 5.292 4.556 -0.007 0.000 0.257 180 H C -1.083 174.357 175.328 0.187 0.000 1.269 180 H CA -0.264 55.983 56.048 0.331 0.000 1.409 180 H CB 1.211 31.186 29.762 0.356 0.000 1.434 180 H HN 0.477 nan 8.280 nan 0.000 0.505 181 V N 3.746 123.678 119.914 0.030 0.000 3.040 181 V HA 0.738 4.853 4.120 -0.007 0.000 0.312 181 V C -0.843 175.161 176.094 -0.150 0.000 1.115 181 V CA -0.289 61.959 62.300 -0.086 0.000 0.998 181 V CB 2.510 34.304 31.823 -0.048 0.000 1.042 181 V HN 0.758 nan 8.190 nan 0.000 0.433 182 T N 2.392 116.847 114.554 -0.165 0.000 2.883 182 T HA 0.456 4.801 4.350 -0.007 0.000 0.301 182 T C -1.516 173.029 174.700 -0.259 0.000 1.158 182 T CA -0.463 61.525 62.100 -0.187 0.000 1.007 182 T CB 1.584 70.406 68.868 -0.077 0.000 1.186 182 T HN 0.988 nan 8.240 nan 0.000 0.499 183 D N 1.571 121.817 120.400 -0.258 0.000 2.388 183 D HA 0.161 4.797 4.640 -0.007 0.000 0.254 183 D C 0.640 176.779 176.300 -0.267 0.000 1.111 183 D CA -0.487 53.362 54.000 -0.252 0.000 0.993 183 D CB 0.778 41.497 40.800 -0.135 0.000 1.118 183 D HN 0.487 nan 8.370 nan 0.000 0.502 184 Y N 0.414 120.595 120.300 -0.198 0.000 2.193 184 Y HA -0.278 4.267 4.550 -0.008 0.000 0.285 184 Y C 3.004 178.749 175.900 -0.258 0.000 1.166 184 Y CA 1.870 59.793 58.100 -0.294 0.000 1.181 184 Y CB -0.808 37.550 38.460 -0.171 0.000 0.976 184 Y HN 0.528 nan 8.280 nan 0.000 0.520 185 S N -0.507 115.210 115.700 0.028 0.000 2.357 185 S HA -0.156 4.309 4.470 -0.007 0.000 0.221 185 S C 1.908 176.489 174.600 -0.032 0.000 1.031 185 S CA 1.167 59.372 58.200 0.010 0.000 0.982 185 S CB -0.557 62.675 63.200 0.055 0.000 0.853 185 S HN 0.431 nan 8.310 nan 0.000 0.458 186 N N 2.405 121.073 118.700 -0.053 0.000 2.106 186 N HA 0.044 4.780 4.740 -0.007 0.000 0.188 186 N C 2.095 177.578 175.510 -0.044 0.000 1.029 186 N CA 1.442 54.471 53.050 -0.036 0.000 0.848 186 N CB -0.804 37.662 38.487 -0.035 0.000 1.007 186 N HN 0.597 nan 8.380 nan 0.000 0.423 187 A N 1.115 123.826 122.820 -0.182 0.000 1.917 187 A HA -0.189 4.127 4.320 -0.007 0.000 0.219 187 A C 2.362 179.814 177.584 -0.220 0.000 1.182 187 A CA 2.280 54.119 52.037 -0.329 0.000 0.633 187 A CB -0.891 17.449 19.000 -1.100 0.000 0.819 187 A HN 0.489 nan 8.150 nan 0.000 0.448 188 S N -0.889 114.696 115.700 -0.191 0.000 2.469 188 S HA -0.108 4.358 4.470 -0.007 0.000 0.238 188 S C 1.696 176.293 174.600 -0.005 0.000 0.998 188 S CA 0.995 59.189 58.200 -0.010 0.000 0.957 188 S CB -0.327 62.872 63.200 -0.002 0.000 0.764 188 S HN 0.538 nan 8.310 nan 0.000 0.514 189 R N 1.097 121.611 120.500 0.023 0.000 2.300 189 R HA 0.102 4.438 4.340 -0.007 0.000 0.199 189 R C 2.155 178.540 176.300 0.141 0.000 0.920 189 R CA 1.136 57.274 56.100 0.063 0.000 1.046 189 R CB -0.772 29.579 30.300 0.084 0.000 0.984 189 R HN 0.813 nan 8.270 nan 0.000 0.493 190 T N -2.288 112.371 114.554 0.175 0.000 3.023 190 T HA -0.032 4.314 4.350 -0.007 0.000 0.266 190 T C 1.390 176.183 174.700 0.155 0.000 1.093 190 T CA 0.622 62.877 62.100 0.257 0.000 1.129 190 T CB -0.003 69.121 68.868 0.426 0.000 0.899 190 T HN 0.230 nan 8.240 nan 0.000 0.491 191 M N -0.495 119.134 119.600 0.047 0.000 2.872 191 M HA -0.154 4.321 4.480 -0.007 0.000 0.200 191 M C -0.197 176.139 176.300 0.061 0.000 0.582 191 M CA 0.627 55.911 55.300 -0.027 0.000 0.706 191 M CB -1.398 31.172 32.600 -0.050 0.000 2.560 191 M HN 0.403 nan 8.290 nan 0.000 0.476 192 L N -0.876 120.457 121.223 0.184 0.000 2.858 192 L HA 0.270 4.606 4.340 -0.007 0.000 0.251 192 L C 0.066 177.200 176.870 0.441 0.000 1.149 192 L CA -0.204 54.786 54.840 0.250 0.000 0.955 192 L CB 0.518 42.708 42.059 0.218 0.000 1.289 192 L HN 0.375 nan 8.230 nan 0.000 0.542 193 Y N 1.237 121.636 120.300 0.167 0.000 2.335 193 Y HA 0.374 4.920 4.550 -0.007 0.000 0.338 193 Y C 0.011 175.868 175.900 -0.072 0.000 0.977 193 Y CA -1.110 56.989 58.100 -0.002 0.000 1.114 193 Y CB 1.114 39.431 38.460 -0.239 0.000 1.182 193 Y HN -0.101 nan 8.280 nan 0.000 0.463 194 N N 6.759 125.142 118.700 -0.527 0.000 2.406 194 N HA 0.072 4.808 4.740 -0.007 0.000 0.251 194 N C 0.869 176.044 175.510 -0.559 0.000 1.069 194 N CA 0.018 52.831 53.050 -0.396 0.000 0.947 194 N CB 0.581 38.909 38.487 -0.265 0.000 1.111 194 N HN 0.936 nan 8.380 nan 0.000 0.497 195 I N 1.207 121.541 120.570 -0.394 0.000 2.928 195 I HA -0.023 4.143 4.170 -0.007 0.000 0.266 195 I C 0.606 176.525 176.117 -0.329 0.000 1.234 195 I CA 0.664 61.777 61.300 -0.311 0.000 1.483 195 I CB -0.153 37.725 38.000 -0.204 0.000 1.097 195 I HN 0.407 nan 8.210 nan 0.000 0.455 196 H N 1.677 120.691 119.070 -0.092 0.000 2.370 196 H HA 0.157 4.709 4.556 -0.007 0.000 0.304 196 H C 1.703 176.970 175.328 -0.103 0.000 1.055 196 H CA 0.969 56.960 56.048 -0.096 0.000 1.373 196 H CB 0.025 29.707 29.762 -0.133 0.000 1.423 196 H HN 0.213 nan 8.280 nan 0.000 0.533 197 K N 0.914 121.286 120.400 -0.046 0.000 2.418 197 K HA 0.108 4.424 4.320 -0.007 0.000 0.195 197 K C -0.255 176.256 176.600 -0.148 0.000 1.035 197 K CA 0.100 56.337 56.287 -0.084 0.000 1.003 197 K CB 0.429 32.877 32.500 -0.087 0.000 0.793 197 K HN 0.133 nan 8.250 nan 0.000 0.494 198 L N 2.177 123.245 121.223 -0.260 0.000 3.746 198 L HA -0.297 4.038 4.340 -0.007 0.000 0.542 198 L C -0.567 176.103 176.870 -0.333 0.000 1.268 198 L CA 0.595 55.260 54.840 -0.291 0.000 0.818 198 L CB -1.840 40.182 42.059 -0.062 0.000 1.472 198 L HN 0.446 nan 8.230 nan 0.000 0.843 199 E N -1.273 118.481 120.200 -0.743 0.000 2.401 199 E HA 0.369 4.715 4.350 -0.007 0.000 0.280 199 E C -1.019 175.264 176.600 -0.529 0.000 1.039 199 E CA -1.186 54.954 56.400 -0.433 0.000 0.814 199 E CB 0.577 30.192 29.700 -0.141 0.000 1.275 199 E HN 0.155 nan 8.360 nan 0.000 0.448 200 W N 1.794 123.097 121.300 0.006 0.000 2.223 200 W HA 0.087 4.743 4.660 -0.008 0.000 0.334 200 W C 0.518 177.011 176.519 -0.044 0.000 1.334 200 W CA 0.151 57.535 57.345 0.065 0.000 1.246 200 W CB 0.470 29.998 29.460 0.113 0.000 1.184 200 W HN 0.368 nan 8.180 nan 0.000 0.563 201 D N 3.201 123.727 120.400 0.211 0.000 2.347 201 D HA -0.033 4.603 4.640 -0.007 0.000 0.235 201 D C 0.907 177.250 176.300 0.072 0.000 1.149 201 D CA -0.125 53.919 54.000 0.073 0.000 0.850 201 D CB 1.355 42.168 40.800 0.022 0.000 1.061 201 D HN 0.440 nan 8.370 nan 0.000 0.487 202 Q N 3.304 123.135 119.800 0.051 0.000 2.124 202 Q HA -0.193 4.142 4.340 -0.007 0.000 0.202 202 Q C 1.696 177.699 176.000 0.004 0.000 0.977 202 Q CA 1.604 57.425 55.803 0.030 0.000 0.850 202 Q CB 0.043 28.797 28.738 0.026 0.000 0.901 202 Q HN 0.700 nan 8.270 nan 0.000 0.429 203 E N -0.512 119.689 120.200 0.001 0.000 2.077 203 E HA -0.176 4.169 4.350 -0.007 0.000 0.193 203 E C 1.760 178.341 176.600 -0.031 0.000 0.989 203 E CA 1.339 57.733 56.400 -0.010 0.000 0.800 203 E CB -0.170 29.529 29.700 -0.002 0.000 0.746 203 E HN 0.521 nan 8.360 nan 0.000 0.452 204 I N 0.679 121.233 120.570 -0.026 0.000 2.286 204 I HA -0.245 3.921 4.170 -0.007 0.000 0.245 204 I C 2.330 178.411 176.117 -0.061 0.000 1.104 204 I CA 0.645 61.915 61.300 -0.049 0.000 1.397 204 I CB -0.158 37.829 38.000 -0.022 0.000 1.072 204 I HN 0.202 nan 8.210 nan 0.000 0.417 205 L N 0.368 121.566 121.223 -0.041 0.000 2.042 205 L HA -0.258 4.077 4.340 -0.007 0.000 0.210 205 L C 2.124 178.951 176.870 -0.072 0.000 1.076 205 L CA 1.359 56.159 54.840 -0.067 0.000 0.749 205 L CB -0.674 41.349 42.059 -0.059 0.000 0.893 205 L HN 0.262 nan 8.230 nan 0.000 0.432 206 D N -0.181 120.187 120.400 -0.055 0.000 2.117 206 D HA -0.160 4.476 4.640 -0.007 0.000 0.198 206 D C 2.042 178.304 176.300 -0.063 0.000 0.982 206 D CA 0.881 54.851 54.000 -0.051 0.000 0.828 206 D CB -0.268 40.512 40.800 -0.033 0.000 0.967 206 D HN 0.119 nan 8.370 nan 0.000 0.464 207 L N 0.385 121.558 121.223 -0.083 0.000 2.043 207 L HA -0.146 4.190 4.340 -0.007 0.000 0.212 207 L C 1.724 178.527 176.870 -0.112 0.000 1.075 207 L CA 1.669 56.434 54.840 -0.123 0.000 0.752 207 L CB -0.354 41.569 42.059 -0.226 0.000 0.891 207 L HN 0.032 nan 8.230 nan 0.000 0.432 208 L N -0.518 120.642 121.223 -0.104 0.000 2.607 208 L HA 0.122 4.457 4.340 -0.007 0.000 0.228 208 L C 0.755 177.573 176.870 -0.087 0.000 1.123 208 L CA 0.214 54.998 54.840 -0.094 0.000 0.890 208 L CB -0.362 41.638 42.059 -0.100 0.000 1.103 208 L HN 0.454 nan 8.230 nan 0.000 0.468 209 N N 1.396 120.047 118.700 -0.081 0.000 2.727 209 N HA -0.236 4.499 4.740 -0.007 0.000 0.249 209 N C -0.507 174.945 175.510 -0.095 0.000 1.048 209 N CA 0.539 53.543 53.050 -0.077 0.000 0.714 209 N CB -1.156 37.291 38.487 -0.066 0.000 0.959 209 N HN 0.326 nan 8.380 nan 0.000 0.544 210 I N 0.895 121.396 120.570 -0.115 0.000 2.307 210 I HA 0.297 4.463 4.170 -0.007 0.000 0.289 210 I C -1.845 174.188 176.117 -0.140 0.000 1.021 210 I CA -1.966 59.244 61.300 -0.149 0.000 1.224 210 I CB 1.205 39.082 38.000 -0.204 0.000 1.376 210 I HN -0.003 nan 8.210 nan 0.000 0.470 211 P HA 0.026 nan 4.420 nan 0.000 0.268 211 P C 0.747 177.962 177.300 -0.142 0.000 1.204 211 P CA -0.120 62.913 63.100 -0.112 0.000 0.768 211 P CB 0.733 32.375 31.700 -0.098 0.000 0.842 212 S N 0.884 116.511 115.700 -0.122 0.000 2.474 212 S HA -0.135 4.331 4.470 -0.007 0.000 0.235 212 S C 1.659 176.178 174.600 -0.135 0.000 0.997 212 S CA 1.044 59.153 58.200 -0.152 0.000 0.949 212 S CB -1.192 61.953 63.200 -0.091 0.000 0.766 212 S HN 0.502 nan 8.310 nan 0.000 0.517 213 S N 1.973 117.617 115.700 -0.094 0.000 2.469 213 S HA 0.014 4.479 4.470 -0.007 0.000 0.238 213 S C 1.734 176.279 174.600 -0.092 0.000 0.998 213 S CA 0.933 59.091 58.200 -0.069 0.000 0.957 213 S CB -0.826 62.341 63.200 -0.055 0.000 0.764 213 S HN 0.587 nan 8.310 nan 0.000 0.514 214 M N 0.766 120.284 119.600 -0.136 0.000 2.476 214 M HA 0.216 4.691 4.480 -0.007 0.000 0.262 214 M C 0.148 176.410 176.300 -0.063 0.000 1.079 214 M CA 0.602 55.814 55.300 -0.147 0.000 1.104 214 M CB -0.452 32.051 32.600 -0.163 0.000 1.409 214 M HN 0.270 nan 8.290 nan 0.000 0.467 215 L N 2.240 123.372 121.223 -0.151 0.000 2.349 215 L HA 0.293 4.628 4.340 -0.007 0.000 0.275 215 L C -1.955 174.823 176.870 -0.154 0.000 1.115 215 L CA -2.095 52.575 54.840 -0.283 0.000 0.820 215 L CB 0.032 41.556 42.059 -0.892 0.000 1.135 215 L HN -0.120 nan 8.230 nan 0.000 0.445 216 P HA 0.093 nan 4.420 nan 0.000 0.274 216 P C -1.083 176.252 177.300 0.059 0.000 1.256 216 P CA -0.619 62.130 63.100 -0.585 0.000 0.795 216 P CB 0.480 31.743 31.700 -0.728 0.000 1.038 217 E N -0.228 119.998 120.200 0.042 0.000 2.343 217 E HA 0.337 4.682 4.350 -0.007 0.000 0.269 217 E C -0.776 175.867 176.600 0.071 0.000 1.047 217 E CA -0.908 55.584 56.400 0.152 0.000 0.874 217 E CB 0.549 30.309 29.700 0.100 0.000 1.033 217 E HN 0.062 nan 8.360 nan 0.000 0.409 218 V N 2.690 122.612 119.914 0.013 0.000 2.427 218 V HA 0.336 4.451 4.120 -0.007 0.000 0.286 218 V C 0.151 176.082 176.094 -0.271 0.000 1.034 218 V CA -0.493 61.678 62.300 -0.215 0.000 0.893 218 V CB 1.109 32.680 31.823 -0.419 0.000 0.982 218 V HN 0.675 nan 8.190 nan 0.000 0.452 219 K N 1.489 121.675 120.400 -0.357 0.000 2.372 219 K HA 0.624 4.939 4.320 -0.007 0.000 0.251 219 K C 0.030 176.288 176.600 -0.570 0.000 1.055 219 K CA -0.616 55.486 56.287 -0.309 0.000 0.879 219 K CB 2.074 34.602 32.500 0.047 0.000 1.384 219 K HN 0.781 nan 8.250 nan 0.000 0.465 220 S N -0.441 115.075 115.700 -0.306 0.000 2.626 220 S HA 0.120 4.586 4.470 -0.007 0.000 0.257 220 S C 0.527 175.156 174.600 0.048 0.000 1.288 220 S CA -0.356 57.763 58.200 -0.135 0.000 0.980 220 S CB 0.357 63.597 63.200 0.066 0.000 0.975 220 S HN 0.574 nan 8.310 nan 0.000 0.577 221 N N 0.042 118.812 118.700 0.116 0.000 2.398 221 N HA 0.062 4.798 4.740 -0.007 0.000 0.188 221 N C -0.213 175.335 175.510 0.063 0.000 1.122 221 N CA 0.320 53.434 53.050 0.106 0.000 0.866 221 N CB 0.516 39.044 38.487 0.068 0.000 0.970 221 N HN 0.548 nan 8.380 nan 0.000 0.462 222 S N 0.852 116.562 115.700 0.016 0.000 2.356 222 S HA 0.177 4.643 4.470 -0.007 0.000 0.171 222 S C -1.132 173.382 174.600 -0.144 0.000 1.399 222 S CA -0.665 57.498 58.200 -0.061 0.000 1.225 222 S CB 0.014 63.184 63.200 -0.051 0.000 1.271 222 S HN 0.365 nan 8.310 nan 0.000 0.427 223 E N 0.695 120.676 120.200 -0.365 0.000 2.429 223 E HA 0.455 4.801 4.350 -0.007 0.000 0.280 223 E C -1.587 174.577 176.600 -0.727 0.000 1.068 223 E CA -1.173 54.969 56.400 -0.429 0.000 0.837 223 E CB 0.903 30.397 29.700 -0.344 0.000 1.357 223 E HN 0.136 nan 8.360 nan 0.000 0.455 224 V N 2.936 122.564 119.914 -0.476 0.000 2.387 224 V HA 0.048 4.163 4.120 -0.007 0.000 0.260 224 V C -0.043 175.787 176.094 -0.441 0.000 1.054 224 V CA 0.040 62.073 62.300 -0.445 0.000 0.967 224 V CB -0.708 30.953 31.823 -0.271 0.000 1.036 224 V HN 0.647 nan 8.190 nan 0.000 0.481 225 Y N 3.591 123.812 120.300 -0.133 0.000 2.420 225 Y HA 0.405 4.950 4.550 -0.007 0.000 0.292 225 Y C 1.560 177.401 175.900 -0.099 0.000 1.119 225 Y CA 0.820 58.861 58.100 -0.098 0.000 1.229 225 Y CB 0.278 38.688 38.460 -0.084 0.000 1.026 225 Y HN 0.759 nan 8.280 nan 0.000 0.554 226 G N -1.801 106.964 108.800 -0.058 0.000 2.323 226 G HA2 0.309 4.265 3.960 -0.007 0.000 0.291 226 G HA3 0.309 4.265 3.960 -0.007 0.000 0.291 226 G C -2.137 172.576 174.900 -0.313 0.000 1.278 226 G CA -1.033 44.020 45.100 -0.079 0.000 0.860 226 G HN 0.074 nan 8.290 nan 0.000 0.504 227 H N -0.459 118.565 119.070 -0.077 0.000 2.747 227 H HA 0.648 5.200 4.556 -0.007 0.000 0.371 227 H C 0.514 175.741 175.328 -0.168 0.000 1.161 227 H CA 0.189 56.164 56.048 -0.120 0.000 1.167 227 H CB 1.755 31.454 29.762 -0.105 0.000 1.732 227 H HN 0.729 nan 8.280 nan 0.000 0.544 228 T N -0.297 114.176 114.554 -0.135 0.000 2.946 228 T HA 0.122 4.468 4.350 -0.007 0.000 0.311 228 T C 0.863 175.454 174.700 -0.181 0.000 1.063 228 T CA -0.236 61.730 62.100 -0.224 0.000 1.139 228 T CB 1.008 69.611 68.868 -0.443 0.000 0.994 228 T HN 0.596 nan 8.240 nan 0.000 0.547 229 R N 1.809 122.153 120.500 -0.261 0.000 1.921 229 R HA 0.278 4.614 4.340 -0.007 0.000 0.190 229 R C 0.971 176.944 176.300 -0.546 0.000 1.595 229 R CA 0.429 56.258 56.100 -0.452 0.000 1.236 229 R CB -0.859 29.122 30.300 -0.531 0.000 1.010 229 R HN 0.871 nan 8.270 nan 0.000 0.482 230 S N 1.391 116.762 115.700 -0.549 0.000 4.026 230 S HA -0.189 4.276 4.470 -0.007 0.000 0.305 230 S C -0.292 174.231 174.600 -0.128 0.000 0.787 230 S CA 0.038 58.143 58.200 -0.159 0.000 1.314 230 S CB -0.757 62.568 63.200 0.209 0.000 1.849 230 S HN 0.379 nan 8.310 nan 0.000 0.444 231 Y N 2.781 123.158 120.300 0.128 0.000 2.581 231 Y HA 0.300 4.845 4.550 -0.007 0.000 0.346 231 Y C 1.457 177.396 175.900 0.065 0.000 1.147 231 Y CA -0.102 58.049 58.100 0.086 0.000 1.353 231 Y CB -0.703 37.781 38.460 0.041 0.000 1.187 231 Y HN 0.901 nan 8.280 nan 0.000 0.505 232 E N -1.935 118.390 120.200 0.209 0.000 2.364 232 E HA 0.016 4.361 4.350 -0.007 0.000 0.203 232 E C 0.835 177.559 176.600 0.208 0.000 0.888 232 E CA -0.051 56.413 56.400 0.106 0.000 0.989 232 E CB -0.772 28.970 29.700 0.070 0.000 0.985 232 E HN 0.195 nan 8.360 nan 0.000 0.499 233 F N 1.844 121.927 119.950 0.221 0.000 2.729 233 F HA 0.054 4.577 4.527 -0.007 0.000 0.299 233 F C -0.419 175.630 175.800 0.415 0.000 1.292 233 F CA 0.592 58.786 58.000 0.323 0.000 1.450 233 F CB -0.967 38.126 39.000 0.154 0.000 1.109 233 F HN 0.032 nan 8.300 nan 0.000 0.561 234 Y N -2.183 118.141 120.300 0.039 0.000 2.921 234 Y HA -0.346 4.200 4.550 -0.008 0.000 0.465 234 Y C 1.756 177.675 175.900 0.032 0.000 1.213 234 Y CA -0.061 58.031 58.100 -0.014 0.000 2.445 234 Y CB -1.597 36.788 38.460 -0.125 0.000 1.250 234 Y HN -0.144 nan 8.280 nan 0.000 0.635 235 G N 0.423 109.354 108.800 0.217 0.000 3.609 235 G HA2 0.417 4.373 3.960 -0.007 0.000 0.280 235 G HA3 0.417 4.373 3.960 -0.007 0.000 0.280 235 G C -0.679 174.277 174.900 0.092 0.000 1.155 235 G CA 0.641 45.812 45.100 0.118 0.000 0.876 235 G HN 0.248 nan 8.290 nan 0.000 0.535 236 S N 0.252 116.027 115.700 0.125 0.000 2.482 236 S HA 0.344 4.810 4.470 -0.007 0.000 0.303 236 S C -0.400 174.230 174.600 0.050 0.000 1.091 236 S CA -0.589 57.664 58.200 0.090 0.000 1.057 236 S CB 1.747 65.019 63.200 0.119 0.000 1.031 236 S HN 0.373 nan 8.310 nan 0.000 0.485 237 E N 2.259 122.461 120.200 0.003 0.000 1.986 237 E HA 0.270 4.615 4.350 -0.007 0.000 0.264 237 E C -0.943 175.673 176.600 0.025 0.000 1.023 237 E CA -0.300 56.085 56.400 -0.024 0.000 0.834 237 E CB 0.817 30.475 29.700 -0.071 0.000 1.111 237 E HN 0.215 nan 8.360 nan 0.000 0.417 238 V N 4.454 124.326 119.914 -0.070 0.000 2.481 238 V HA 0.210 4.325 4.120 -0.007 0.000 0.286 238 V C -2.100 173.933 176.094 -0.103 0.000 1.042 238 V CA -2.326 59.923 62.300 -0.085 0.000 0.928 238 V CB 1.192 32.884 31.823 -0.218 0.000 0.986 238 V HN 0.470 nan 8.190 nan 0.000 0.462 239 P HA 0.165 nan 4.420 nan 0.000 0.263 239 P C -0.475 176.670 177.300 -0.258 0.000 1.195 239 P CA 0.239 63.129 63.100 -0.350 0.000 0.762 239 P CB 0.225 31.784 31.700 -0.235 0.000 0.799 240 I N 2.748 123.162 120.570 -0.260 0.000 2.291 240 I HA 0.301 4.466 4.170 -0.007 0.000 0.292 240 I C 1.106 177.225 176.117 0.002 0.000 1.064 240 I CA 0.169 61.420 61.300 -0.081 0.000 1.269 240 I CB 0.703 38.684 38.000 -0.030 0.000 1.418 240 I HN 0.380 nan 8.210 nan 0.000 0.485 241 A N 4.811 127.636 122.820 0.009 0.000 2.548 241 A HA 0.598 4.914 4.320 -0.007 0.000 0.236 241 A C 0.710 178.283 177.584 -0.019 0.000 1.246 241 A CA 0.071 52.038 52.037 -0.116 0.000 0.993 241 A CB 0.564 19.488 19.000 -0.127 0.000 1.209 241 A HN 0.669 nan 8.150 nan 0.000 0.570 242 G N -0.379 108.526 108.800 0.175 0.000 2.701 242 G HA2 0.587 4.543 3.960 -0.007 0.000 0.300 242 G HA3 0.587 4.543 3.960 -0.007 0.000 0.300 242 G C -1.218 173.806 174.900 0.207 0.000 1.410 242 G CA -0.401 44.801 45.100 0.170 0.000 1.014 242 G HN 0.196 nan 8.290 nan 0.000 0.509 243 M N 1.383 121.076 119.600 0.154 0.000 2.365 243 M HA 0.711 5.187 4.480 -0.007 0.000 0.287 243 M C -1.097 175.193 176.300 -0.016 0.000 1.154 243 M CA -0.236 55.067 55.300 0.006 0.000 0.941 243 M CB 2.298 34.774 32.600 -0.207 0.000 1.704 243 M HN 1.181 nan 8.290 nan 0.000 0.479 244 A N 2.435 125.241 122.820 -0.023 0.000 2.608 244 A HA 0.797 5.112 4.320 -0.007 0.000 0.292 244 A C -0.613 176.970 177.584 -0.003 0.000 1.066 244 A CA -0.364 51.667 52.037 -0.010 0.000 0.676 244 A CB 0.941 19.936 19.000 -0.009 0.000 1.277 244 A HN 1.003 nan 8.150 nan 0.000 0.413 245 G N 0.092 108.892 108.800 0.001 0.000 2.544 245 G HA2 0.370 4.326 3.960 -0.007 0.000 0.242 245 G HA3 0.370 4.326 3.960 -0.007 0.000 0.242 245 G C 0.486 175.378 174.900 -0.014 0.000 1.247 245 G CA 0.544 45.637 45.100 -0.012 0.000 0.840 245 G HN 0.932 nan 8.290 nan 0.000 0.578 246 D N 0.495 120.873 120.400 -0.035 0.000 2.123 246 D HA -0.187 4.448 4.640 -0.007 0.000 0.196 246 D C 1.889 178.172 176.300 -0.028 0.000 0.992 246 D CA 1.287 55.274 54.000 -0.022 0.000 0.833 246 D CB -0.155 40.638 40.800 -0.013 0.000 0.954 246 D HN 0.341 nan 8.370 nan 0.000 0.455 247 Q N -0.013 119.732 119.800 -0.091 0.000 2.119 247 Q HA -0.078 4.258 4.340 -0.007 0.000 0.201 247 Q C 2.267 178.289 176.000 0.037 0.000 0.972 247 Q CA 1.213 56.984 55.803 -0.053 0.000 0.847 247 Q CB -0.370 28.279 28.738 -0.148 0.000 0.903 247 Q HN 0.490 nan 8.270 nan 0.000 0.433 248 Q N 0.308 120.139 119.800 0.051 0.000 2.123 248 Q HA 0.042 4.378 4.340 -0.007 0.000 0.199 248 Q C 2.024 178.108 176.000 0.140 0.000 0.966 248 Q CA 1.330 57.211 55.803 0.130 0.000 0.845 248 Q CB -0.308 28.515 28.738 0.141 0.000 0.907 248 Q HN 0.400 nan 8.270 nan 0.000 0.439 249 A N 0.933 123.800 122.820 0.079 0.000 1.883 249 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 249 A C 2.287 179.926 177.584 0.093 0.000 1.186 249 A CA 1.787 53.866 52.037 0.070 0.000 0.624 249 A CB -1.116 17.903 19.000 0.032 0.000 0.822 249 A HN 0.397 nan 8.150 nan 0.000 0.444 250 A N -0.601 122.260 122.820 0.068 0.000 1.908 250 A HA -0.104 4.212 4.320 -0.007 0.000 0.218 250 A C 2.168 179.787 177.584 0.057 0.000 1.181 250 A CA 1.844 53.914 52.037 0.056 0.000 0.627 250 A CB -0.676 18.357 19.000 0.055 0.000 0.818 250 A HN 0.689 nan 8.150 nan 0.000 0.445 251 L N -1.927 119.350 121.223 0.090 0.000 2.012 251 L HA -0.109 4.227 4.340 -0.007 0.000 0.210 251 L C 2.240 179.128 176.870 0.031 0.000 1.073 251 L CA 2.139 57.027 54.840 0.081 0.000 0.748 251 L CB -0.610 41.550 42.059 0.169 0.000 0.891 251 L HN 0.402 nan 8.230 nan 0.000 0.431 252 F N 0.078 119.999 119.950 -0.047 0.000 2.102 252 F HA -0.093 4.429 4.527 -0.008 0.000 0.298 252 F C 2.253 178.047 175.800 -0.009 0.000 1.105 252 F CA 1.768 59.730 58.000 -0.064 0.000 1.239 252 F CB -0.773 38.173 39.000 -0.091 0.000 0.991 252 F HN 0.161 nan 8.300 nan 0.000 0.474 253 G N -1.183 107.704 108.800 0.146 0.000 2.471 253 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.219 253 G HA3 -0.178 3.778 3.960 -0.007 0.000 0.219 253 G C 1.385 176.263 174.900 -0.036 0.000 1.125 253 G CA 0.256 45.369 45.100 0.022 0.000 0.775 253 G HN 0.292 nan 8.290 nan 0.000 0.548 254 Q N -0.446 119.293 119.800 -0.102 0.000 2.482 254 Q HA 0.157 4.493 4.340 -0.007 0.000 0.209 254 Q C 1.219 177.013 176.000 -0.343 0.000 0.961 254 Q CA 0.031 55.741 55.803 -0.156 0.000 0.945 254 Q CB -0.174 28.498 28.738 -0.111 0.000 1.012 254 Q HN 0.613 nan 8.270 nan 0.000 0.515 255 M N -0.830 118.396 119.600 -0.623 0.000 2.461 255 M HA -0.232 4.243 4.480 -0.007 0.000 0.203 255 M C -0.095 175.388 176.300 -1.362 0.000 0.428 255 M CA 0.662 55.117 55.300 -1.409 0.000 0.509 255 M CB -1.845 30.277 32.600 -0.796 0.000 1.851 255 M HN 0.115 nan 8.290 nan 0.000 0.834 256 A N -0.107 122.194 122.820 -0.866 0.000 3.056 256 A HA 0.508 4.824 4.320 -0.007 0.000 0.274 256 A C 0.469 177.898 177.584 -0.259 0.000 1.661 256 A CA -0.358 51.426 52.037 -0.422 0.000 1.363 256 A CB -0.620 18.282 19.000 -0.163 0.000 1.139 256 A HN 0.458 nan 8.150 nan 0.000 0.598 257 F N 0.140 120.025 119.950 -0.109 0.000 2.619 257 F HA 0.145 4.668 4.527 -0.007 0.000 0.293 257 F C 1.026 176.804 175.800 -0.036 0.000 1.119 257 F CA -0.006 57.936 58.000 -0.098 0.000 1.445 257 F CB 0.080 38.952 39.000 -0.213 0.000 1.119 257 F HN 0.343 nan 8.300 nan 0.000 0.573 258 E N 1.184 121.465 120.200 0.135 0.000 2.242 258 E HA 0.122 4.468 4.350 -0.007 0.000 0.275 258 E C -0.165 176.491 176.600 0.092 0.000 1.002 258 E CA -0.732 55.730 56.400 0.104 0.000 0.841 258 E CB 1.604 31.344 29.700 0.067 0.000 1.109 258 E HN 0.037 nan 8.360 nan 0.000 0.394 259 K N 0.278 120.739 120.400 0.102 0.000 2.530 259 K HA -0.018 4.298 4.320 -0.007 0.000 0.280 259 K C 0.894 177.532 176.600 0.063 0.000 1.004 259 K CA 1.355 57.696 56.287 0.091 0.000 1.071 259 K CB -0.066 32.486 32.500 0.086 0.000 0.876 259 K HN 0.730 nan 8.250 nan 0.000 0.487 260 G N 3.311 112.147 108.800 0.059 0.000 2.284 260 G HA2 -0.283 3.672 3.960 -0.007 0.000 0.230 260 G HA3 -0.283 3.672 3.960 -0.007 0.000 0.230 260 G C 0.173 175.092 174.900 0.031 0.000 1.021 260 G CA 0.098 45.222 45.100 0.041 0.000 0.619 260 G HN 0.578 nan 8.290 nan 0.000 0.510 261 M N 0.916 120.531 119.600 0.026 0.000 2.245 261 M HA 0.564 5.040 4.480 -0.007 0.000 0.344 261 M C 0.237 176.545 176.300 0.014 0.000 1.170 261 M CA 0.623 55.925 55.300 0.002 0.000 1.135 261 M CB 1.053 33.635 32.600 -0.031 0.000 1.574 261 M HN 0.372 nan 8.290 nan 0.000 0.452 262 I N 3.165 123.737 120.570 0.004 0.000 2.656 262 I HA 0.529 4.695 4.170 -0.007 0.000 0.292 262 I C -1.338 174.784 176.117 0.009 0.000 1.144 262 I CA -0.704 60.606 61.300 0.017 0.000 1.038 262 I CB 1.697 39.708 38.000 0.019 0.000 1.244 262 I HN 0.704 nan 8.210 nan 0.000 0.420 263 K N 4.779 125.190 120.400 0.018 0.000 2.409 263 K HA 0.644 4.960 4.320 -0.007 0.000 0.252 263 K C -1.440 175.164 176.600 0.006 0.000 1.036 263 K CA -0.782 55.515 56.287 0.017 0.000 0.871 263 K CB 1.188 33.699 32.500 0.018 0.000 1.374 263 K HN 0.391 nan 8.250 nan 0.000 0.459 264 N N -0.656 118.041 118.700 -0.005 0.000 2.336 264 N HA 0.429 5.165 4.740 -0.007 0.000 0.290 264 N C -1.759 173.674 175.510 -0.129 0.000 1.058 264 N CA -0.386 52.591 53.050 -0.122 0.000 0.865 264 N CB 2.362 40.708 38.487 -0.235 0.000 1.581 264 N HN 0.680 nan 8.380 nan 0.000 0.480 265 T N 3.305 117.768 114.554 -0.152 0.000 2.770 265 T HA 0.351 4.697 4.350 -0.007 0.000 0.283 265 T C -0.846 173.770 174.700 -0.140 0.000 0.988 265 T CA -0.145 61.940 62.100 -0.024 0.000 0.957 265 T CB 0.085 69.010 68.868 0.094 0.000 0.930 265 T HN 0.265 nan 8.240 nan 0.000 0.443 266 Y N 2.332 122.674 120.300 0.070 0.000 2.518 266 Y HA 0.578 5.125 4.550 -0.006 0.000 0.344 266 Y C 1.002 176.957 175.900 0.092 0.000 0.982 266 Y CA -0.352 57.777 58.100 0.048 0.000 1.234 266 Y CB 0.922 39.385 38.460 0.005 0.000 1.114 266 Y HN 0.879 nan 8.280 nan 0.000 0.515 267 G N 0.475 109.407 108.800 0.220 0.000 3.310 267 G HA2 0.083 4.039 3.960 -0.007 0.000 0.174 267 G HA3 0.083 4.039 3.960 -0.007 0.000 0.174 267 G C 0.761 175.810 174.900 0.249 0.000 1.097 267 G CA -0.208 45.034 45.100 0.237 0.000 0.795 267 G HN 0.302 nan 8.290 nan 0.000 0.670 268 T N 0.494 115.240 114.554 0.319 0.000 2.684 268 T HA 0.123 4.469 4.350 -0.007 0.000 0.267 268 T C 1.240 176.171 174.700 0.386 0.000 1.036 268 T CA 1.744 64.062 62.100 0.363 0.000 1.148 268 T CB -0.492 68.658 68.868 0.471 0.000 0.863 268 T HN 0.677 nan 8.240 nan 0.000 0.436 269 G N -0.507 108.564 108.800 0.451 0.000 2.932 269 G HA2 0.691 4.646 3.960 -0.007 0.000 0.283 269 G HA3 0.691 4.646 3.960 -0.007 0.000 0.283 269 G C -1.501 173.286 174.900 -0.187 0.000 1.336 269 G CA -0.323 44.840 45.100 0.106 0.000 1.056 269 G HN 0.458 nan 8.290 nan 0.000 0.522 270 A N -0.803 121.589 122.820 -0.713 0.000 2.371 270 A HA 0.819 5.135 4.320 -0.007 0.000 0.311 270 A C -1.743 175.227 177.584 -1.023 0.000 1.068 270 A CA -0.568 51.094 52.037 -0.624 0.000 0.744 270 A CB 1.020 19.724 19.000 -0.492 0.000 1.239 270 A HN 0.552 nan 8.150 nan 0.000 0.435 271 F N 1.818 121.646 119.950 -0.203 0.000 2.579 271 F HA 0.473 4.996 4.527 -0.007 0.000 0.325 271 F C -0.506 175.220 175.800 -0.123 0.000 1.162 271 F CA -0.410 57.512 58.000 -0.130 0.000 0.946 271 F CB 1.736 40.692 39.000 -0.073 0.000 1.211 271 F HN 0.309 nan 8.300 nan 0.000 0.447 272 I N 4.396 124.975 120.570 0.016 0.000 2.325 272 I HA 0.415 4.581 4.170 -0.007 0.000 0.291 272 I C -0.429 175.739 176.117 0.085 0.000 1.019 272 I CA -0.420 60.885 61.300 0.008 0.000 1.302 272 I CB 0.925 38.905 38.000 -0.033 0.000 1.401 272 I HN 0.227 nan 8.210 nan 0.000 0.485 273 V N 7.120 127.085 119.914 0.084 0.000 2.531 273 V HA 0.484 4.600 4.120 -0.007 0.000 0.301 273 V C -0.217 175.930 176.094 0.088 0.000 1.034 273 V CA -0.711 61.654 62.300 0.108 0.000 0.865 273 V CB 1.736 33.632 31.823 0.122 0.000 0.995 273 V HN 0.723 nan 8.190 nan 0.000 0.424 274 M N 4.391 124.048 119.600 0.095 0.000 2.268 274 M HA 0.507 4.982 4.480 -0.007 0.000 0.344 274 M C -0.155 176.208 176.300 0.105 0.000 1.106 274 M CA -0.372 54.979 55.300 0.085 0.000 1.010 274 M CB 1.151 33.796 32.600 0.075 0.000 1.649 274 M HN 0.730 nan 8.290 nan 0.000 0.443 275 N N 2.331 121.095 118.700 0.106 0.000 2.475 275 N HA 0.073 4.809 4.740 -0.007 0.000 0.267 275 N C 0.239 175.819 175.510 0.117 0.000 1.169 275 N CA 0.480 53.607 53.050 0.129 0.000 0.947 275 N CB 1.035 39.608 38.487 0.144 0.000 1.061 275 N HN 0.816 nan 8.380 nan 0.000 0.466 276 T N 0.446 115.080 114.554 0.133 0.000 3.044 276 T HA 0.384 4.729 4.350 -0.007 0.000 0.260 276 T C 0.920 175.702 174.700 0.136 0.000 1.019 276 T CA 0.347 62.518 62.100 0.119 0.000 0.921 276 T CB -0.329 68.603 68.868 0.107 0.000 1.053 276 T HN 0.698 nan 8.240 nan 0.000 0.533 277 G N 1.960 110.872 108.800 0.186 0.000 2.584 277 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.229 277 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.229 277 G C 0.261 175.267 174.900 0.177 0.000 1.320 277 G CA 0.026 45.264 45.100 0.230 0.000 0.891 277 G HN 0.336 nan 8.290 nan 0.000 0.573 278 E N 0.555 120.796 120.200 0.067 0.000 2.427 278 E HA 0.048 4.394 4.350 -0.007 0.000 0.196 278 E C 0.915 177.557 176.600 0.070 0.000 1.028 278 E CA 0.574 56.955 56.400 -0.032 0.000 0.864 278 E CB 0.271 29.886 29.700 -0.141 0.000 0.813 278 E HN 0.418 nan 8.360 nan 0.000 0.514 279 E N 0.683 120.897 120.200 0.023 0.000 2.183 279 E HA 0.142 4.487 4.350 -0.007 0.000 0.271 279 E C -2.184 174.291 176.600 -0.208 0.000 0.919 279 E CA -2.689 53.642 56.400 -0.115 0.000 0.781 279 E CB 1.596 31.248 29.700 -0.079 0.000 1.140 279 E HN -0.215 nan 8.360 nan 0.000 0.402 280 P HA -0.179 nan 4.420 nan 0.000 0.218 280 P C -0.693 176.539 177.300 -0.114 0.000 1.073 280 P CA 1.051 63.906 63.100 -0.407 0.000 0.944 280 P CB 0.216 31.684 31.700 -0.387 0.000 0.572 281 Q N -2.475 117.280 119.800 -0.076 0.000 2.378 281 Q HA 0.232 4.567 4.340 -0.007 0.000 0.262 281 Q C 0.216 176.203 176.000 -0.020 0.000 0.978 281 Q CA -0.496 55.295 55.803 -0.019 0.000 0.918 281 Q CB 0.347 29.099 28.738 0.022 0.000 1.415 281 Q HN 0.003 nan 8.270 nan 0.000 0.409 282 L N 1.147 122.360 121.223 -0.017 0.000 2.010 282 L HA 0.021 4.357 4.340 -0.007 0.000 0.219 282 L C 0.839 177.709 176.870 0.000 0.000 1.077 282 L CA 2.002 56.833 54.840 -0.016 0.000 0.773 282 L CB -1.658 40.395 42.059 -0.011 0.000 0.892 282 L HN 0.461 nan 8.230 nan 0.000 0.436 283 S N 0.022 115.732 115.700 0.017 0.000 2.530 283 S HA 0.423 4.889 4.470 -0.007 0.000 0.322 283 S C 0.309 174.943 174.600 0.055 0.000 1.085 283 S CA -0.264 57.956 58.200 0.034 0.000 1.096 283 S CB 0.799 64.017 63.200 0.029 0.000 0.988 283 S HN 0.592 nan 8.310 nan 0.000 0.466 284 D N 3.489 123.937 120.400 0.079 0.000 2.349 284 D HA -0.011 4.625 4.640 -0.007 0.000 0.214 284 D C 0.509 176.871 176.300 0.102 0.000 1.063 284 D CA -0.142 53.928 54.000 0.116 0.000 0.847 284 D CB -0.234 40.683 40.800 0.195 0.000 0.933 284 D HN 0.529 nan 8.370 nan 0.000 0.513 285 N N 1.435 120.178 118.700 0.073 0.000 2.359 285 N HA -0.129 4.607 4.740 -0.007 0.000 0.261 285 N C -0.418 175.146 175.510 0.090 0.000 1.267 285 N CA 0.828 53.913 53.050 0.057 0.000 0.864 285 N CB 0.261 38.774 38.487 0.042 0.000 1.063 285 N HN 0.016 nan 8.380 nan 0.000 0.474 286 D N 1.030 121.497 120.400 0.110 0.000 3.059 286 D HA -0.191 4.444 4.640 -0.007 0.000 0.220 286 D C -0.493 176.074 176.300 0.445 0.000 1.169 286 D CA 0.918 55.067 54.000 0.249 0.000 0.902 286 D CB -1.052 39.837 40.800 0.147 0.000 1.116 286 D HN 0.473 nan 8.370 nan 0.000 0.417 287 L N -1.094 120.315 121.223 0.311 0.000 2.250 287 L HA 0.574 4.909 4.340 -0.007 0.000 0.252 287 L C 0.279 177.286 176.870 0.228 0.000 1.054 287 L CA -1.191 53.877 54.840 0.379 0.000 0.856 287 L CB 1.374 43.583 42.059 0.249 0.000 1.443 287 L HN -0.224 nan 8.230 nan 0.000 0.427 288 L N 0.090 121.474 121.223 0.268 0.000 2.325 288 L HA 0.490 4.825 4.340 -0.007 0.000 0.279 288 L C -0.389 176.581 176.870 0.168 0.000 1.054 288 L CA -0.387 54.557 54.840 0.174 0.000 0.804 288 L CB 1.747 43.948 42.059 0.237 0.000 1.200 288 L HN 0.525 nan 8.230 nan 0.000 0.436 289 T N 1.032 115.660 114.554 0.123 0.000 2.767 289 T HA 0.447 4.793 4.350 -0.007 0.000 0.284 289 T C -0.092 174.653 174.700 0.075 0.000 0.973 289 T CA -0.186 61.971 62.100 0.096 0.000 0.996 289 T CB 1.549 70.443 68.868 0.045 0.000 0.927 289 T HN 0.644 nan 8.240 nan 0.000 0.456 290 T N 2.257 116.883 114.554 0.121 0.000 2.778 290 T HA 0.659 5.005 4.350 -0.007 0.000 0.293 290 T C -1.040 173.719 174.700 0.098 0.000 1.144 290 T CA -0.696 61.458 62.100 0.091 0.000 1.010 290 T CB 0.827 69.750 68.868 0.091 0.000 1.325 290 T HN 0.443 nan 8.240 nan 0.000 0.515 291 I N 2.258 122.823 120.570 -0.008 0.000 2.342 291 I HA 0.349 4.514 4.170 -0.007 0.000 0.291 291 I C 1.592 177.684 176.117 -0.042 0.000 1.010 291 I CA -0.420 60.784 61.300 -0.160 0.000 1.308 291 I CB 1.513 39.362 38.000 -0.252 0.000 1.400 291 I HN 0.881 nan 8.210 nan 0.000 0.488 292 G N 6.377 115.145 108.800 -0.054 0.000 2.425 292 G HA2 -0.031 3.924 3.960 -0.007 0.000 0.213 292 G HA3 -0.031 3.924 3.960 -0.007 0.000 0.213 292 G C -0.064 174.996 174.900 0.267 0.000 1.201 292 G CA 0.800 45.968 45.100 0.114 0.000 0.799 292 G HN 0.703 nan 8.290 nan 0.000 0.534 293 Y N -3.641 116.730 120.300 0.119 0.000 2.638 293 Y HA 0.573 5.119 4.550 -0.007 0.000 0.334 293 Y C -0.464 175.559 175.900 0.205 0.000 1.182 293 Y CA -1.400 56.788 58.100 0.148 0.000 1.102 293 Y CB 0.606 39.162 38.460 0.161 0.000 1.343 293 Y HN 0.269 nan 8.280 nan 0.000 0.463 294 G N 2.283 111.317 108.800 0.390 0.000 2.502 294 G HA2 0.673 4.629 3.960 -0.007 0.000 0.311 294 G HA3 0.673 4.629 3.960 -0.007 0.000 0.311 294 G C -1.177 173.955 174.900 0.386 0.000 1.270 294 G CA -0.839 44.478 45.100 0.361 0.000 0.948 294 G HN 1.108 nan 8.290 nan 0.000 0.487 295 I N -1.072 119.745 120.570 0.411 0.000 3.006 295 I HA 0.578 4.744 4.170 -0.007 0.000 0.306 295 I C -0.169 176.109 176.117 0.269 0.000 1.250 295 I CA -1.367 60.113 61.300 0.300 0.000 0.996 295 I CB 2.293 40.473 38.000 0.300 0.000 1.261 295 I HN 0.337 nan 8.210 nan 0.000 0.442 296 N N 2.683 121.484 118.700 0.168 0.000 2.721 296 N HA -0.205 4.530 4.740 -0.007 0.000 0.249 296 N C 0.957 176.532 175.510 0.109 0.000 1.072 296 N CA 1.604 54.731 53.050 0.129 0.000 0.710 296 N CB -1.229 37.345 38.487 0.145 0.000 0.993 296 N HN 1.530 nan 8.380 nan 0.000 0.547 297 G N -1.632 107.226 108.800 0.098 0.000 2.234 297 G HA2 -0.365 3.590 3.960 -0.007 0.000 0.260 297 G HA3 -0.365 3.590 3.960 -0.007 0.000 0.260 297 G C 0.086 175.001 174.900 0.025 0.000 0.987 297 G CA 1.057 46.195 45.100 0.063 0.000 0.625 297 G HN 0.549 nan 8.290 nan 0.000 0.532 298 K N -0.357 120.053 120.400 0.017 0.000 2.208 298 K HA 0.706 5.022 4.320 -0.007 0.000 0.247 298 K C -0.589 175.838 176.600 -0.289 0.000 0.953 298 K CA -0.868 55.315 56.287 -0.175 0.000 0.837 298 K CB 2.920 35.244 32.500 -0.294 0.000 1.131 298 K HN 0.025 nan 8.250 nan 0.000 0.431 299 V N 2.838 122.458 119.914 -0.490 0.000 2.384 299 V HA 0.302 4.418 4.120 -0.007 0.000 0.287 299 V C -1.330 174.314 176.094 -0.750 0.000 1.020 299 V CA -0.810 61.143 62.300 -0.578 0.000 0.850 299 V CB 0.623 32.052 31.823 -0.656 0.000 0.987 299 V HN 0.575 nan 8.190 nan 0.000 0.436 300 Y N 4.143 124.146 120.300 -0.495 0.000 2.331 300 Y HA 0.595 5.141 4.550 -0.007 0.000 0.338 300 Y C -0.080 175.529 175.900 -0.485 0.000 0.992 300 Y CA -0.576 57.255 58.100 -0.448 0.000 1.121 300 Y CB 1.078 39.084 38.460 -0.758 0.000 1.184 300 Y HN 0.529 nan 8.280 nan 0.000 0.469 301 Y N 1.412 121.671 120.300 -0.068 0.000 2.392 301 Y HA 0.739 5.285 4.550 -0.007 0.000 0.323 301 Y C 0.312 176.218 175.900 0.009 0.000 1.291 301 Y CA -0.757 57.316 58.100 -0.046 0.000 1.345 301 Y CB 1.234 39.663 38.460 -0.052 0.000 1.320 301 Y HN 0.610 nan 8.280 nan 0.000 0.518 302 A N 0.940 123.877 122.820 0.195 0.000 2.587 302 A HA 0.732 5.048 4.320 -0.007 0.000 0.293 302 A C -1.911 175.764 177.584 0.152 0.000 1.087 302 A CA -0.785 51.344 52.037 0.154 0.000 0.692 302 A CB 1.211 20.296 19.000 0.140 0.000 1.291 302 A HN 0.679 nan 8.150 nan 0.000 0.407 303 L N 1.030 122.335 121.223 0.138 0.000 2.317 303 L HA 0.631 4.967 4.340 -0.007 0.000 0.281 303 L C 0.039 177.004 176.870 0.158 0.000 1.024 303 L CA -0.277 54.649 54.840 0.142 0.000 0.810 303 L CB 1.732 43.863 42.059 0.120 0.000 1.240 303 L HN 0.913 nan 8.230 nan 0.000 0.427 304 E N 1.900 122.221 120.200 0.201 0.000 2.272 304 E HA 0.579 4.924 4.350 -0.007 0.000 0.269 304 E C -0.988 175.790 176.600 0.297 0.000 0.877 304 E CA -0.721 55.821 56.400 0.236 0.000 0.755 304 E CB 2.202 32.066 29.700 0.274 0.000 1.192 304 E HN 0.664 nan 8.360 nan 0.000 0.422 305 G N 2.051 110.980 108.800 0.216 0.000 2.487 305 G HA2 0.412 4.367 3.960 -0.007 0.000 0.314 305 G HA3 0.412 4.367 3.960 -0.007 0.000 0.314 305 G C -0.860 174.064 174.900 0.041 0.000 1.267 305 G CA -0.508 44.686 45.100 0.158 0.000 0.937 305 G HN 0.367 nan 8.290 nan 0.000 0.481 306 S N 1.465 117.153 115.700 -0.019 0.000 2.480 306 S HA 0.465 4.931 4.470 -0.007 0.000 0.286 306 S C 0.001 174.100 174.600 -0.836 0.000 1.180 306 S CA -0.379 57.669 58.200 -0.253 0.000 1.075 306 S CB 1.238 64.501 63.200 0.105 0.000 0.996 306 S HN 0.488 nan 8.310 nan 0.000 0.487 307 I N 4.001 124.021 120.570 -0.916 0.000 2.371 307 I HA 0.234 4.399 4.170 -0.007 0.000 0.282 307 I C 0.044 175.756 176.117 -0.675 0.000 1.031 307 I CA -0.429 60.413 61.300 -0.764 0.000 1.180 307 I CB 0.527 38.232 38.000 -0.493 0.000 1.336 307 I HN 0.585 nan 8.210 nan 0.000 0.467 308 F N 4.692 124.502 119.950 -0.233 0.000 2.134 308 F HA -0.077 4.446 4.527 -0.008 0.000 0.299 308 F C 1.195 177.059 175.800 0.107 0.000 1.097 308 F CA 0.744 58.755 58.000 0.019 0.000 1.264 308 F CB -0.392 38.644 39.000 0.060 0.000 1.001 308 F HN 0.100 nan 8.300 nan 0.000 0.479 309 V N -0.142 119.848 119.914 0.127 0.000 2.334 309 V HA 0.720 4.835 4.120 -0.007 0.000 0.281 309 V C 0.215 176.302 176.094 -0.012 0.000 1.016 309 V CA -0.006 62.329 62.300 0.058 0.000 0.832 309 V CB 0.536 32.284 31.823 -0.126 0.000 0.999 309 V HN 0.257 nan 8.190 nan 0.000 0.439 310 A N 4.237 127.089 122.820 0.055 0.000 1.795 310 A HA 0.574 4.889 4.320 -0.007 0.000 0.182 310 A C 1.920 179.569 177.584 0.109 0.000 2.073 310 A CA 0.740 52.806 52.037 0.048 0.000 1.402 310 A CB -0.780 18.235 19.000 0.025 0.000 0.977 310 A HN 0.788 nan 8.150 nan 0.000 0.648 311 G N 0.767 109.656 108.800 0.148 0.000 2.469 311 G HA2 -0.216 3.739 3.960 -0.007 0.000 0.220 311 G HA3 -0.216 3.739 3.960 -0.007 0.000 0.220 311 G C 1.751 176.761 174.900 0.182 0.000 1.136 311 G CA 2.268 47.464 45.100 0.160 0.000 0.759 311 G HN 1.129 nan 8.290 nan 0.000 0.562 312 S N 0.788 116.615 115.700 0.211 0.000 2.474 312 S HA 0.246 4.711 4.470 -0.007 0.000 0.235 312 S C 2.433 177.229 174.600 0.326 0.000 0.997 312 S CA 1.216 59.564 58.200 0.246 0.000 0.949 312 S CB -0.164 63.186 63.200 0.250 0.000 0.766 312 S HN 0.579 nan 8.310 nan 0.000 0.517 313 A N 2.183 125.170 122.820 0.277 0.000 1.929 313 A HA 0.130 4.446 4.320 -0.007 0.000 0.216 313 A C 2.123 179.961 177.584 0.422 0.000 1.176 313 A CA 1.081 53.347 52.037 0.382 0.000 0.628 313 A CB -0.511 18.585 19.000 0.160 0.000 0.816 313 A HN 0.503 nan 8.150 nan 0.000 0.444 314 I N 0.194 120.921 120.570 0.261 0.000 2.252 314 I HA -0.233 3.933 4.170 -0.007 0.000 0.245 314 I C 2.506 178.730 176.117 0.179 0.000 1.102 314 I CA 1.262 62.679 61.300 0.195 0.000 1.385 314 I CB -1.732 36.343 38.000 0.125 0.000 1.064 314 I HN 0.477 nan 8.210 nan 0.000 0.414 315 Q N -0.592 119.323 119.800 0.193 0.000 2.112 315 Q HA -0.276 4.059 4.340 -0.007 0.000 0.206 315 Q C 2.176 178.281 176.000 0.175 0.000 0.987 315 Q CA 2.148 58.044 55.803 0.157 0.000 0.858 315 Q CB -0.461 28.372 28.738 0.159 0.000 0.905 315 Q HN 0.610 nan 8.270 nan 0.000 0.420 316 W N 1.491 122.835 121.300 0.073 0.000 2.358 316 W HA -0.159 4.499 4.660 -0.003 0.000 0.303 316 W C 1.536 178.072 176.519 0.028 0.000 1.208 316 W CA 1.187 58.544 57.345 0.019 0.000 1.274 316 W CB -0.295 29.214 29.460 0.083 0.000 1.138 316 W HN 0.028 nan 8.180 nan 0.000 0.515 317 L N 0.259 121.458 121.223 -0.040 0.000 2.046 317 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 317 L C 2.858 179.590 176.870 -0.229 0.000 1.077 317 L CA 1.803 56.490 54.840 -0.255 0.000 0.747 317 L CB -0.921 41.132 42.059 -0.010 0.000 0.896 317 L HN 0.002 nan 8.230 nan 0.000 0.432 318 R N -0.039 120.400 120.500 -0.101 0.000 2.066 318 R HA -0.147 4.188 4.340 -0.007 0.000 0.232 318 R C 1.546 177.775 176.300 -0.117 0.000 1.131 318 R CA 1.877 57.927 56.100 -0.083 0.000 0.955 318 R CB 0.066 30.352 30.300 -0.023 0.000 0.851 318 R HN 0.336 nan 8.270 nan 0.000 0.432 319 D N -1.805 118.526 120.400 -0.114 0.000 2.379 319 D HA 0.069 4.704 4.640 -0.007 0.000 0.218 319 D C 1.417 177.626 176.300 -0.152 0.000 1.006 319 D CA 0.928 54.868 54.000 -0.100 0.000 0.893 319 D CB 0.252 41.023 40.800 -0.049 0.000 1.019 319 D HN 0.395 nan 8.370 nan 0.000 0.503 320 G N 0.775 109.418 108.800 -0.261 0.000 2.557 320 G HA2 -0.008 3.947 3.960 -0.007 0.000 0.213 320 G HA3 -0.008 3.947 3.960 -0.007 0.000 0.213 320 G C 1.561 176.213 174.900 -0.414 0.000 1.221 320 G CA -0.062 44.850 45.100 -0.312 0.000 0.832 320 G HN 0.141 nan 8.290 nan 0.000 0.556 321 L N -0.518 120.280 121.223 -0.709 0.000 2.313 321 L HA 0.199 4.535 4.340 -0.007 0.000 0.214 321 L C 1.155 177.815 176.870 -0.349 0.000 1.119 321 L CA 0.151 54.665 54.840 -0.543 0.000 0.809 321 L CB -0.125 41.495 42.059 -0.732 0.000 0.933 321 L HN 0.209 nan 8.230 nan 0.000 0.449 322 R N -0.615 119.704 120.500 -0.303 0.000 3.416 322 R HA -0.242 4.093 4.340 -0.007 0.000 0.263 322 R C 1.149 177.336 176.300 -0.188 0.000 1.053 322 R CA 0.677 56.658 56.100 -0.199 0.000 0.705 322 R CB -1.712 28.497 30.300 -0.151 0.000 1.124 322 R HN 0.422 nan 8.270 nan 0.000 0.444 323 M N 0.444 119.912 119.600 -0.221 0.000 2.476 323 M HA 0.140 4.615 4.480 -0.007 0.000 0.262 323 M C 0.665 176.893 176.300 -0.121 0.000 1.111 323 M CA 0.978 56.162 55.300 -0.193 0.000 1.127 323 M CB 0.620 33.071 32.600 -0.248 0.000 1.376 323 M HN 0.351 nan 8.290 nan 0.000 0.465 324 I N -2.921 117.587 120.570 -0.103 0.000 2.785 324 I HA 0.465 4.630 4.170 -0.007 0.000 0.302 324 I C 0.201 176.284 176.117 -0.057 0.000 1.069 324 I CA -0.724 60.539 61.300 -0.062 0.000 1.045 324 I CB 1.982 39.961 38.000 -0.034 0.000 1.236 324 I HN -0.092 nan 8.210 nan 0.000 0.429 325 E N 2.368 122.543 120.200 -0.041 0.000 2.086 325 E HA 0.047 4.392 4.350 -0.007 0.000 0.190 325 E C 0.501 177.087 176.600 -0.024 0.000 0.975 325 E CA 1.459 57.838 56.400 -0.035 0.000 0.813 325 E CB 0.317 29.999 29.700 -0.029 0.000 0.768 325 E HN 0.887 nan 8.360 nan 0.000 0.457 326 T N -3.650 110.894 114.554 -0.016 0.000 2.883 326 T HA 0.408 4.754 4.350 -0.007 0.000 0.296 326 T C 0.717 175.418 174.700 0.002 0.000 1.117 326 T CA -0.320 61.776 62.100 -0.006 0.000 1.006 326 T CB 1.471 70.338 68.868 -0.003 0.000 1.191 326 T HN -0.145 nan 8.240 nan 0.000 0.508 327 S N 1.533 117.241 115.700 0.014 0.000 2.383 327 S HA 0.035 4.501 4.470 -0.007 0.000 0.227 327 S C -0.602 174.010 174.600 0.020 0.000 1.026 327 S CA 1.185 59.400 58.200 0.026 0.000 0.981 327 S CB -1.041 62.183 63.200 0.041 0.000 0.818 327 S HN 0.789 nan 8.310 nan 0.000 0.472 328 P HA -0.137 nan 4.420 nan 0.000 0.220 328 P C 1.252 178.554 177.300 0.003 0.000 1.148 328 P CA 0.991 64.097 63.100 0.009 0.000 0.803 328 P CB -0.057 31.648 31.700 0.009 0.000 0.782 329 Q N 0.840 120.641 119.800 0.001 0.000 2.297 329 Q HA -0.132 4.203 4.340 -0.007 0.000 0.208 329 Q C 2.214 178.212 176.000 -0.004 0.000 0.981 329 Q CA 1.768 57.569 55.803 -0.004 0.000 0.876 329 Q CB -0.247 28.486 28.738 -0.008 0.000 0.921 329 Q HN 0.326 nan 8.270 nan 0.000 0.446 330 S N -0.017 115.683 115.700 0.001 0.000 2.368 330 S HA -0.210 4.255 4.470 -0.007 0.000 0.225 330 S C 1.765 176.359 174.600 -0.010 0.000 1.030 330 S CA 1.354 59.556 58.200 0.004 0.000 0.999 330 S CB -0.282 62.928 63.200 0.017 0.000 0.844 330 S HN 0.354 nan 8.310 nan 0.000 0.459 331 E N 1.691 121.881 120.200 -0.016 0.000 2.107 331 E HA -0.052 4.294 4.350 -0.007 0.000 0.191 331 E C 2.007 178.592 176.600 -0.023 0.000 0.982 331 E CA 1.351 57.734 56.400 -0.028 0.000 0.809 331 E CB -0.588 29.094 29.700 -0.030 0.000 0.756 331 E HN 0.749 nan 8.360 nan 0.000 0.459 332 E N -0.175 120.016 120.200 -0.015 0.000 2.038 332 E HA -0.197 4.148 4.350 -0.007 0.000 0.195 332 E C 2.140 178.731 176.600 -0.014 0.000 1.000 332 E CA 1.456 57.849 56.400 -0.013 0.000 0.803 332 E CB -0.144 29.551 29.700 -0.009 0.000 0.750 332 E HN 0.299 nan 8.360 nan 0.000 0.448 333 L N 0.145 121.360 121.223 -0.013 0.000 2.056 333 L HA -0.157 4.179 4.340 -0.007 0.000 0.207 333 L C 2.638 179.498 176.870 -0.015 0.000 1.078 333 L CA 1.090 55.924 54.840 -0.010 0.000 0.749 333 L CB -0.426 41.630 42.059 -0.004 0.000 0.901 333 L HN 0.163 nan 8.230 nan 0.000 0.433 334 A N 0.081 122.885 122.820 -0.025 0.000 1.902 334 A HA -0.169 4.147 4.320 -0.007 0.000 0.217 334 A C 2.506 180.061 177.584 -0.049 0.000 1.181 334 A CA 1.675 53.684 52.037 -0.047 0.000 0.623 334 A CB -0.745 18.210 19.000 -0.075 0.000 0.818 334 A HN 0.394 nan 8.150 nan 0.000 0.443 335 A N -0.438 122.358 122.820 -0.039 0.000 2.070 335 A HA -0.119 4.197 4.320 -0.007 0.000 0.220 335 A C 1.941 179.512 177.584 -0.021 0.000 1.159 335 A CA 1.618 53.637 52.037 -0.030 0.000 0.656 335 A CB -0.319 18.669 19.000 -0.021 0.000 0.800 335 A HN 0.539 nan 8.150 nan 0.000 0.453 336 K N -0.131 120.259 120.400 -0.018 0.000 2.404 336 K HA 0.321 4.636 4.320 -0.007 0.000 0.194 336 K C 0.542 177.135 176.600 -0.011 0.000 1.023 336 K CA 0.236 56.516 56.287 -0.012 0.000 1.094 336 K CB 0.062 32.556 32.500 -0.010 0.000 0.841 336 K HN 0.420 nan 8.250 nan 0.000 0.523 337 A N 1.763 124.573 122.820 -0.017 0.000 2.546 337 A HA -0.007 4.309 4.320 -0.007 0.000 0.243 337 A C 0.794 178.372 177.584 -0.010 0.000 1.063 337 A CA 0.382 52.411 52.037 -0.015 0.000 0.757 337 A CB 0.315 19.298 19.000 -0.029 0.000 0.991 337 A HN 0.050 nan 8.150 nan 0.000 0.503 338 K N 2.226 122.624 120.400 -0.003 0.000 2.380 338 K HA 0.118 4.434 4.320 -0.007 0.000 0.198 338 K C 1.141 177.744 176.600 0.004 0.000 1.070 338 K CA 0.736 57.024 56.287 0.001 0.000 1.040 338 K CB 0.505 33.006 32.500 0.002 0.000 0.903 338 K HN 0.810 nan 8.250 nan 0.000 0.549 339 G N 0.991 109.792 108.800 0.002 0.000 2.684 339 G HA2 -0.037 3.919 3.960 -0.007 0.000 0.255 339 G HA3 -0.037 3.919 3.960 -0.007 0.000 0.255 339 G C 0.061 174.964 174.900 0.006 0.000 1.219 339 G CA -0.274 44.830 45.100 0.006 0.000 0.901 339 G HN -0.010 nan 8.290 nan 0.000 0.548 340 D N -0.488 119.918 120.400 0.012 0.000 2.384 340 D HA -0.068 4.568 4.640 -0.007 0.000 0.222 340 D C 1.167 177.477 176.300 0.018 0.000 0.976 340 D CA 0.820 54.832 54.000 0.020 0.000 0.915 340 D CB 0.067 40.884 40.800 0.029 0.000 0.896 340 D HN 0.386 nan 8.370 nan 0.000 0.523 341 N N 0.020 118.713 118.700 -0.012 0.000 2.815 341 N HA -0.188 4.548 4.740 -0.007 0.000 0.248 341 N C -0.186 175.263 175.510 -0.102 0.000 1.110 341 N CA 0.877 53.901 53.050 -0.044 0.000 0.699 341 N CB -1.223 37.274 38.487 0.016 0.000 1.040 341 N HN 0.600 nan 8.380 nan 0.000 0.555 342 E N -2.485 117.652 120.200 -0.104 0.000 2.562 342 E HA 0.221 4.567 4.350 -0.007 0.000 0.214 342 E C 0.169 176.690 176.600 -0.133 0.000 0.979 342 E CA -0.320 56.034 56.400 -0.076 0.000 1.002 342 E CB 0.581 30.305 29.700 0.040 0.000 1.048 342 E HN 0.094 nan 8.360 nan 0.000 0.488 343 V N 1.800 121.592 119.914 -0.204 0.000 2.509 343 V HA 0.216 4.332 4.120 -0.007 0.000 0.284 343 V C -0.984 174.922 176.094 -0.312 0.000 1.047 343 V CA -0.309 61.917 62.300 -0.124 0.000 0.952 343 V CB 0.198 31.982 31.823 -0.065 0.000 0.988 343 V HN 0.146 nan 8.190 nan 0.000 0.469 344 Y N 2.483 122.854 120.300 0.119 0.000 2.361 344 Y HA 0.598 5.145 4.550 -0.005 0.000 0.337 344 Y C -0.136 175.840 175.900 0.127 0.000 0.965 344 Y CA -0.772 57.435 58.100 0.179 0.000 1.091 344 Y CB 2.191 40.763 38.460 0.186 0.000 1.182 344 Y HN 0.337 nan 8.280 nan 0.000 0.450 345 V N 4.600 124.650 119.914 0.226 0.000 2.417 345 V HA 0.441 4.557 4.120 -0.007 0.000 0.291 345 V C -0.654 175.582 176.094 0.237 0.000 1.024 345 V CA -0.894 61.452 62.300 0.077 0.000 0.861 345 V CB 1.624 33.367 31.823 -0.135 0.000 0.985 345 V HN 0.515 nan 8.190 nan 0.000 0.436 346 V N 7.524 127.516 119.914 0.131 0.000 2.266 346 V HA 0.324 4.440 4.120 -0.007 0.000 0.271 346 V C -2.045 174.014 176.094 -0.059 0.000 1.032 346 V CA -1.309 61.044 62.300 0.088 0.000 0.806 346 V CB 1.587 33.366 31.823 -0.074 0.000 1.052 346 V HN 0.794 nan 8.190 nan 0.000 0.449 347 P HA 0.263 nan 4.420 nan 0.000 0.214 347 P C 0.292 177.153 177.300 -0.732 0.000 1.807 347 P CA -0.124 62.643 63.100 -0.555 0.000 0.921 347 P CB 0.538 31.901 31.700 -0.562 0.000 1.835 348 A N 0.562 123.176 122.820 -0.343 0.000 3.077 348 A HA 0.196 4.511 4.320 -0.007 0.000 0.255 348 A C 0.768 178.312 177.584 -0.068 0.000 1.728 348 A CA -0.385 51.550 52.037 -0.170 0.000 1.383 348 A CB -1.377 17.587 19.000 -0.060 0.000 1.097 348 A HN 0.074 nan 8.150 nan 0.000 0.634 349 F N 0.550 120.456 119.950 -0.073 0.000 2.250 349 F HA -0.111 4.411 4.527 -0.009 0.000 0.301 349 F C 2.336 178.099 175.800 -0.062 0.000 1.077 349 F CA 1.908 59.833 58.000 -0.125 0.000 1.348 349 F CB -0.723 38.160 39.000 -0.195 0.000 1.040 349 F HN 0.520 nan 8.300 nan 0.000 0.509 350 T N -2.941 111.693 114.554 0.134 0.000 3.145 350 T HA 0.613 4.958 4.350 -0.007 0.000 0.281 350 T C 0.631 175.349 174.700 0.030 0.000 1.003 350 T CA 0.105 62.231 62.100 0.044 0.000 0.901 350 T CB 0.055 68.894 68.868 -0.049 0.000 1.112 350 T HN 0.466 nan 8.240 nan 0.000 0.535 351 G N 1.201 110.054 108.800 0.089 0.000 2.497 351 G HA2 0.079 4.035 3.960 -0.007 0.000 0.686 351 G HA3 0.079 4.035 3.960 -0.007 0.000 0.686 351 G C -1.199 173.816 174.900 0.192 0.000 1.288 351 G CA -1.142 44.033 45.100 0.124 0.000 0.899 351 G HN 0.471 nan 8.290 nan 0.000 0.608 352 L N 1.647 122.960 121.223 0.150 0.000 2.290 352 L HA 0.578 4.913 4.340 -0.007 0.000 0.284 352 L C 1.660 178.578 176.870 0.080 0.000 1.078 352 L CA 0.187 55.077 54.840 0.083 0.000 0.815 352 L CB 0.976 43.023 42.059 -0.020 0.000 1.162 352 L HN 0.991 nan 8.230 nan 0.000 0.435 353 G N 1.972 110.618 108.800 -0.258 0.000 2.514 353 G HA2 0.486 4.442 3.960 -0.007 0.000 0.245 353 G HA3 0.486 4.442 3.960 -0.007 0.000 0.245 353 G C -0.110 174.128 174.900 -1.103 0.000 1.488 353 G CA -0.132 44.361 45.100 -1.012 0.000 1.063 353 G HN 0.761 nan 8.290 nan 0.000 0.557 354 A N 0.271 122.191 122.820 -1.500 0.000 2.445 354 A HA 0.477 4.792 4.320 -0.007 0.000 0.242 354 A C -1.111 176.121 177.584 -0.586 0.000 1.075 354 A CA -0.623 50.703 52.037 -1.185 0.000 0.777 354 A CB 0.439 19.103 19.000 -0.561 0.000 1.013 354 A HN 0.412 nan 8.150 nan 0.000 0.493 355 P HA 0.039 nan 4.420 nan 0.000 0.257 355 P C 0.036 177.055 177.300 -0.467 0.000 1.281 355 P CA 0.718 63.538 63.100 -0.467 0.000 0.826 355 P CB -0.027 31.443 31.700 -0.383 0.000 1.237 356 Y N -1.566 118.581 120.300 -0.255 0.000 2.269 356 Y HA 0.082 4.628 4.550 -0.007 0.000 0.294 356 Y C 0.847 176.795 175.900 0.081 0.000 1.120 356 Y CA 0.163 58.218 58.100 -0.074 0.000 1.159 356 Y CB -1.230 37.177 38.460 -0.088 0.000 1.024 356 Y HN -0.135 nan 8.280 nan 0.000 0.532 357 W N 1.752 123.197 121.300 0.242 0.000 6.562 357 W HA -0.240 4.416 4.660 -0.006 0.000 0.418 357 W C -0.502 176.140 176.519 0.204 0.000 1.645 357 W CA 0.518 57.999 57.345 0.228 0.000 1.086 357 W CB -1.146 28.428 29.460 0.190 0.000 2.865 357 W HN 0.092 nan 8.180 nan 0.000 1.517 358 D N 0.322 120.919 120.400 0.330 0.000 2.464 358 D HA 0.273 4.908 4.640 -0.007 0.000 0.243 358 D C 1.138 177.553 176.300 0.192 0.000 1.104 358 D CA 0.278 54.413 54.000 0.225 0.000 0.883 358 D CB 0.856 41.747 40.800 0.152 0.000 1.050 358 D HN 0.012 nan 8.370 nan 0.000 0.524 359 S N 2.759 118.572 115.700 0.188 0.000 2.515 359 S HA -0.082 4.383 4.470 -0.007 0.000 0.231 359 S C 0.992 175.650 174.600 0.096 0.000 0.987 359 S CA 0.372 58.658 58.200 0.143 0.000 0.936 359 S CB 0.061 63.341 63.200 0.133 0.000 0.766 359 S HN 0.407 nan 8.310 nan 0.000 0.528 360 E N 1.654 121.906 120.200 0.087 0.000 2.447 360 E HA 0.369 4.714 4.350 -0.007 0.000 0.195 360 E C 0.895 177.541 176.600 0.076 0.000 1.028 360 E CA 0.429 56.866 56.400 0.062 0.000 0.876 360 E CB -0.421 29.301 29.700 0.036 0.000 0.885 360 E HN 0.654 nan 8.360 nan 0.000 0.500 361 A N 2.359 125.228 122.820 0.082 0.000 2.498 361 A HA 0.248 4.564 4.320 -0.007 0.000 0.239 361 A C 0.472 178.119 177.584 0.106 0.000 1.068 361 A CA 0.038 52.128 52.037 0.088 0.000 0.766 361 A CB 0.445 19.464 19.000 0.031 0.000 1.003 361 A HN -0.090 nan 8.150 nan 0.000 0.497 362 R N 0.704 121.290 120.500 0.142 0.000 2.939 362 R HA 0.548 4.884 4.340 -0.007 0.000 0.254 362 R C 0.515 176.857 176.300 0.070 0.000 1.123 362 R CA -0.199 55.977 56.100 0.127 0.000 1.020 362 R CB 0.885 31.288 30.300 0.172 0.000 1.206 362 R HN 0.883 nan 8.270 nan 0.000 0.491 363 G N -0.182 108.666 108.800 0.081 0.000 2.432 363 G HA2 0.431 4.387 3.960 -0.007 0.000 0.239 363 G HA3 0.431 4.387 3.960 -0.007 0.000 0.239 363 G C -0.724 174.148 174.900 -0.048 0.000 1.291 363 G CA 0.165 45.272 45.100 0.012 0.000 0.863 363 G HN 0.580 nan 8.290 nan 0.000 0.560 364 A N 0.771 123.536 122.820 -0.092 0.000 2.594 364 A HA 0.812 5.128 4.320 -0.007 0.000 0.291 364 A C -1.098 176.309 177.584 -0.296 0.000 1.105 364 A CA -0.538 51.353 52.037 -0.243 0.000 0.694 364 A CB 1.962 20.820 19.000 -0.237 0.000 1.291 364 A HN 1.268 nan 8.150 nan 0.000 0.410 365 V N 0.344 119.911 119.914 -0.579 0.000 2.841 365 V HA 0.755 4.871 4.120 -0.007 0.000 0.310 365 V C -1.295 174.326 176.094 -0.788 0.000 1.090 365 V CA -0.376 61.670 62.300 -0.424 0.000 0.930 365 V CB 1.510 33.252 31.823 -0.134 0.000 1.014 365 V HN 0.775 nan 8.190 nan 0.000 0.425 366 F N 0.425 120.395 119.950 0.033 0.000 2.613 366 F HA 0.768 5.291 4.527 -0.007 0.000 0.314 366 F C 0.991 176.844 175.800 0.088 0.000 1.075 366 F CA -0.051 57.978 58.000 0.048 0.000 0.945 366 F CB 2.145 41.161 39.000 0.026 0.000 1.310 366 F HN 0.762 nan 8.300 nan 0.000 0.467 367 G N 1.198 110.163 108.800 0.275 0.000 2.143 367 G HA2 -0.263 3.692 3.960 -0.007 0.000 0.248 367 G HA3 -0.263 3.692 3.960 -0.007 0.000 0.248 367 G C -0.344 174.623 174.900 0.112 0.000 0.991 367 G CA -0.374 44.835 45.100 0.182 0.000 0.689 367 G HN 0.535 nan 8.290 nan 0.000 0.522 368 L N 1.356 122.636 121.223 0.094 0.000 2.416 368 L HA 0.557 4.893 4.340 -0.007 0.000 0.272 368 L C 1.251 178.156 176.870 0.060 0.000 1.161 368 L CA 0.585 55.471 54.840 0.078 0.000 0.845 368 L CB 0.846 42.951 42.059 0.076 0.000 1.119 368 L HN 0.464 nan 8.230 nan 0.000 0.464 369 T N -1.075 113.511 114.554 0.052 0.000 2.864 369 T HA 0.351 4.697 4.350 -0.007 0.000 0.289 369 T C 0.622 175.340 174.700 0.030 0.000 1.082 369 T CA -0.942 61.180 62.100 0.038 0.000 1.009 369 T CB 1.743 70.632 68.868 0.035 0.000 1.234 369 T HN 0.496 nan 8.240 nan 0.000 0.526 370 R N 0.370 120.882 120.500 0.021 0.000 2.159 370 R HA 0.083 4.419 4.340 -0.007 0.000 0.237 370 R C 2.192 178.500 176.300 0.013 0.000 1.131 370 R CA 2.095 58.203 56.100 0.013 0.000 0.982 370 R CB -1.128 29.177 30.300 0.008 0.000 0.868 370 R HN 0.845 nan 8.270 nan 0.000 0.453 371 G N -1.064 107.746 108.800 0.017 0.000 2.744 371 G HA2 -0.060 3.895 3.960 -0.007 0.000 0.211 371 G HA3 -0.060 3.895 3.960 -0.007 0.000 0.211 371 G C -0.032 174.881 174.900 0.021 0.000 1.143 371 G CA 0.276 45.386 45.100 0.016 0.000 0.788 371 G HN 0.284 nan 8.290 nan 0.000 0.534 372 T N 1.917 116.491 114.554 0.032 0.000 2.817 372 T HA 0.368 4.713 4.350 -0.007 0.000 0.295 372 T C 0.843 175.569 174.700 0.043 0.000 0.958 372 T CA 0.422 62.552 62.100 0.051 0.000 1.157 372 T CB 0.863 69.780 68.868 0.082 0.000 0.898 372 T HN 0.348 nan 8.240 nan 0.000 0.536 373 T N 0.486 115.065 114.554 0.043 0.000 2.923 373 T HA 0.416 4.761 4.350 -0.007 0.000 0.281 373 T C 1.420 176.146 174.700 0.043 0.000 0.995 373 T CA -1.106 61.008 62.100 0.024 0.000 0.985 373 T CB 1.438 70.314 68.868 0.013 0.000 1.114 373 T HN 0.470 nan 8.240 nan 0.000 0.548 374 K N 0.215 120.617 120.400 0.004 0.000 2.074 374 K HA -0.218 4.098 4.320 -0.007 0.000 0.209 374 K C 1.846 178.484 176.600 0.062 0.000 1.048 374 K CA 1.972 58.261 56.287 0.002 0.000 0.926 374 K CB -0.273 32.202 32.500 -0.043 0.000 0.713 374 K HN 0.661 nan 8.250 nan 0.000 0.444 375 E N 1.131 121.352 120.200 0.035 0.000 2.058 375 E HA -0.182 4.163 4.350 -0.007 0.000 0.194 375 E C 1.790 178.415 176.600 0.040 0.000 0.997 375 E CA 1.689 58.106 56.400 0.028 0.000 0.801 375 E CB -0.213 29.491 29.700 0.007 0.000 0.746 375 E HN 0.373 nan 8.360 nan 0.000 0.450 376 D N -0.413 120.018 120.400 0.051 0.000 2.123 376 D HA -0.162 4.473 4.640 -0.007 0.000 0.196 376 D C 1.749 178.091 176.300 0.070 0.000 0.992 376 D CA 0.778 54.802 54.000 0.040 0.000 0.833 376 D CB -0.363 40.464 40.800 0.045 0.000 0.954 376 D HN 0.146 nan 8.370 nan 0.000 0.455 377 F N 1.032 120.971 119.950 -0.018 0.000 2.146 377 F HA -0.178 4.344 4.527 -0.009 0.000 0.298 377 F C 2.231 178.037 175.800 0.011 0.000 1.096 377 F CA 0.889 58.892 58.000 0.005 0.000 1.275 377 F CB 0.042 39.044 39.000 0.003 0.000 1.008 377 F HN -0.224 nan 8.300 nan 0.000 0.480 378 V N 0.748 120.800 119.914 0.229 0.000 2.379 378 V HA -0.254 3.861 4.120 -0.007 0.000 0.245 378 V C 2.503 178.602 176.094 0.009 0.000 1.044 378 V CA 2.086 64.465 62.300 0.131 0.000 1.036 378 V CB -0.733 31.145 31.823 0.091 0.000 0.664 378 V HN 0.292 nan 8.190 nan 0.000 0.453 379 R N 0.527 121.010 120.500 -0.029 0.000 2.091 379 R HA -0.204 4.132 4.340 -0.007 0.000 0.238 379 R C 2.252 178.454 176.300 -0.163 0.000 1.136 379 R CA 1.888 57.921 56.100 -0.112 0.000 0.959 379 R CB -0.466 29.762 30.300 -0.121 0.000 0.856 379 R HN 0.473 nan 8.270 nan 0.000 0.437 380 A N -0.056 122.680 122.820 -0.141 0.000 1.933 380 A HA -0.121 4.195 4.320 -0.007 0.000 0.218 380 A C 2.150 179.681 177.584 -0.088 0.000 1.175 380 A CA 1.960 53.915 52.037 -0.137 0.000 0.628 380 A CB -0.784 18.109 19.000 -0.177 0.000 0.814 380 A HN 0.499 nan 8.150 nan 0.000 0.444 381 T N 0.476 114.968 114.554 -0.103 0.000 2.746 381 T HA -0.083 4.262 4.350 -0.007 0.000 0.267 381 T C 1.801 176.489 174.700 -0.020 0.000 1.039 381 T CA 1.460 63.545 62.100 -0.025 0.000 1.142 381 T CB -0.363 68.541 68.868 0.061 0.000 0.866 381 T HN 0.361 nan 8.240 nan 0.000 0.444 382 L N 0.638 121.821 121.223 -0.067 0.000 2.093 382 L HA -0.108 4.228 4.340 -0.007 0.000 0.208 382 L C 2.851 179.617 176.870 -0.174 0.000 1.085 382 L CA 1.303 56.082 54.840 -0.101 0.000 0.755 382 L CB -0.518 41.463 42.059 -0.131 0.000 0.904 382 L HN 0.293 nan 8.230 nan 0.000 0.435 383 Q N -0.499 119.143 119.800 -0.262 0.000 2.291 383 Q HA -0.140 4.196 4.340 -0.007 0.000 0.205 383 Q C 2.410 178.267 176.000 -0.239 0.000 0.970 383 Q CA 1.074 56.624 55.803 -0.422 0.000 0.876 383 Q CB -0.192 28.166 28.738 -0.634 0.000 0.935 383 Q HN 0.550 nan 8.270 nan 0.000 0.455 384 A N 0.485 123.276 122.820 -0.048 0.000 1.917 384 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 384 A C 2.242 179.711 177.584 -0.191 0.000 1.182 384 A CA 1.704 53.717 52.037 -0.040 0.000 0.633 384 A CB -0.921 18.173 19.000 0.157 0.000 0.819 384 A HN 0.318 nan 8.150 nan 0.000 0.448 385 V N -0.580 119.275 119.914 -0.098 0.000 2.548 385 V HA -0.060 4.055 4.120 -0.007 0.000 0.249 385 V C 2.712 178.768 176.094 -0.063 0.000 1.055 385 V CA 2.052 64.317 62.300 -0.058 0.000 1.065 385 V CB -0.623 31.220 31.823 0.033 0.000 0.681 385 V HN 0.615 nan 8.190 nan 0.000 0.462 386 A N -1.004 121.757 122.820 -0.097 0.000 1.873 386 A HA -0.176 4.140 4.320 -0.007 0.000 0.215 386 A C 2.019 179.481 177.584 -0.203 0.000 1.186 386 A CA 2.002 53.983 52.037 -0.095 0.000 0.616 386 A CB -0.845 18.154 19.000 -0.001 0.000 0.823 386 A HN 0.623 nan 8.150 nan 0.000 0.442 387 Y N -0.323 119.777 120.300 -0.333 0.000 2.145 387 Y HA -0.207 4.339 4.550 -0.007 0.000 0.286 387 Y C 2.670 178.233 175.900 -0.561 0.000 1.145 387 Y CA 1.653 59.359 58.100 -0.657 0.000 1.148 387 Y CB -0.746 36.731 38.460 -1.638 0.000 0.981 387 Y HN 0.451 nan 8.280 nan 0.000 0.507 388 Q N -0.501 119.099 119.800 -0.333 0.000 2.224 388 Q HA -0.143 4.192 4.340 -0.007 0.000 0.203 388 Q C 2.250 178.244 176.000 -0.010 0.000 0.970 388 Q CA 1.377 57.206 55.803 0.043 0.000 0.865 388 Q CB -0.050 28.766 28.738 0.130 0.000 0.922 388 Q HN 0.380 nan 8.270 nan 0.000 0.445 389 S N 0.592 116.246 115.700 -0.078 0.000 2.382 389 S HA -0.184 4.281 4.470 -0.007 0.000 0.228 389 S C 1.676 176.237 174.600 -0.065 0.000 1.027 389 S CA 1.447 59.598 58.200 -0.081 0.000 0.991 389 S CB -0.153 63.012 63.200 -0.058 0.000 0.823 389 S HN 0.349 nan 8.310 nan 0.000 0.469 390 K N 1.103 121.458 120.400 -0.074 0.000 2.057 390 K HA -0.144 4.171 4.320 -0.007 0.000 0.206 390 K C 1.374 177.957 176.600 -0.028 0.000 1.050 390 K CA 1.593 57.807 56.287 -0.121 0.000 0.935 390 K CB -0.159 32.156 32.500 -0.308 0.000 0.715 390 K HN 0.132 nan 8.250 nan 0.000 0.439 391 D N 0.513 120.991 120.400 0.130 0.000 2.116 391 D HA -0.184 4.452 4.640 -0.007 0.000 0.193 391 D C 1.971 178.279 176.300 0.014 0.000 0.998 391 D CA 1.402 55.502 54.000 0.166 0.000 0.836 391 D CB -0.363 40.571 40.800 0.223 0.000 0.951 391 D HN 0.072 nan 8.370 nan 0.000 0.449 392 V N 1.020 120.919 119.914 -0.025 0.000 2.307 392 V HA -0.198 3.917 4.120 -0.007 0.000 0.245 392 V C 2.542 178.623 176.094 -0.022 0.000 1.045 392 V CA 1.139 63.410 62.300 -0.048 0.000 1.024 392 V CB -0.335 31.445 31.823 -0.072 0.000 0.651 392 V HN 0.174 nan 8.190 nan 0.000 0.449 393 I N 0.022 120.574 120.570 -0.030 0.000 2.315 393 I HA -0.198 3.967 4.170 -0.007 0.000 0.248 393 I C 2.211 178.316 176.117 -0.020 0.000 1.117 393 I CA 1.345 62.630 61.300 -0.026 0.000 1.404 393 I CB -0.459 37.515 38.000 -0.042 0.000 1.071 393 I HN 0.301 nan 8.210 nan 0.000 0.419 394 D N 0.516 120.901 120.400 -0.024 0.000 2.117 394 D HA -0.146 4.490 4.640 -0.007 0.000 0.197 394 D C 2.231 178.536 176.300 0.008 0.000 0.987 394 D CA 1.527 55.522 54.000 -0.008 0.000 0.829 394 D CB -0.346 40.458 40.800 0.008 0.000 0.961 394 D HN 0.250 nan 8.370 nan 0.000 0.460 395 T N 0.614 115.172 114.554 0.007 0.000 2.788 395 T HA -0.102 4.243 4.350 -0.007 0.000 0.268 395 T C 2.091 176.807 174.700 0.026 0.000 1.044 395 T CA 0.851 62.959 62.100 0.013 0.000 1.139 395 T CB -0.105 68.766 68.868 0.004 0.000 0.867 395 T HN 0.171 nan 8.240 nan 0.000 0.454 396 M N 0.643 120.258 119.600 0.025 0.000 2.159 396 M HA -0.074 4.401 4.480 -0.007 0.000 0.263 396 M C 2.306 178.622 176.300 0.026 0.000 1.063 396 M CA 1.557 56.877 55.300 0.033 0.000 1.110 396 M CB -0.388 32.231 32.600 0.032 0.000 1.374 396 M HN 0.197 nan 8.290 nan 0.000 0.411 397 K N 0.195 120.604 120.400 0.016 0.000 2.057 397 K HA -0.163 4.152 4.320 -0.007 0.000 0.207 397 K C 2.050 178.660 176.600 0.017 0.000 1.049 397 K CA 1.244 57.538 56.287 0.013 0.000 0.931 397 K CB -0.151 32.352 32.500 0.004 0.000 0.714 397 K HN 0.160 nan 8.250 nan 0.000 0.440 398 K N 1.087 121.498 120.400 0.018 0.000 2.002 398 K HA -0.156 4.159 4.320 -0.007 0.000 0.209 398 K C 1.700 178.314 176.600 0.023 0.000 1.048 398 K CA 1.904 58.203 56.287 0.020 0.000 0.930 398 K CB 0.028 32.540 32.500 0.021 0.000 0.714 398 K HN 0.042 nan 8.250 nan 0.000 0.438 399 D N -0.553 119.865 120.400 0.030 0.000 2.097 399 D HA -0.134 4.502 4.640 -0.007 0.000 0.195 399 D C 1.879 178.197 176.300 0.031 0.000 0.989 399 D CA 1.729 55.750 54.000 0.035 0.000 0.827 399 D CB -0.244 40.586 40.800 0.049 0.000 0.966 399 D HN 0.291 nan 8.370 nan 0.000 0.456 400 S N -1.034 114.684 115.700 0.031 0.000 2.524 400 S HA 0.216 4.681 4.470 -0.007 0.000 0.216 400 S C 1.837 176.450 174.600 0.022 0.000 0.987 400 S CA 0.797 59.014 58.200 0.029 0.000 0.909 400 S CB 0.235 63.455 63.200 0.033 0.000 0.781 400 S HN 0.303 nan 8.310 nan 0.000 0.521 401 G N 1.237 110.048 108.800 0.019 0.000 2.200 401 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.268 401 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.268 401 G C 0.069 174.977 174.900 0.013 0.000 0.986 401 G CA 0.821 45.930 45.100 0.014 0.000 0.677 401 G HN 0.633 nan 8.290 nan 0.000 0.532 402 I N 0.510 121.089 120.570 0.015 0.000 2.385 402 I HA 0.284 4.449 4.170 -0.007 0.000 0.294 402 I C 0.229 176.351 176.117 0.009 0.000 0.988 402 I CA -0.816 60.492 61.300 0.013 0.000 1.265 402 I CB 1.244 39.254 38.000 0.018 0.000 1.388 402 I HN -0.014 nan 8.210 nan 0.000 0.480 403 D N 5.748 126.151 120.400 0.006 0.000 2.313 403 D HA 0.376 5.012 4.640 -0.007 0.000 0.247 403 D C -0.564 175.736 176.300 0.000 0.000 1.094 403 D CA 0.072 54.072 54.000 0.001 0.000 0.925 403 D CB 1.017 41.816 40.800 -0.001 0.000 1.188 403 D HN 0.240 nan 8.370 nan 0.000 0.430 404 I N 4.617 125.184 120.570 -0.005 0.000 2.428 404 I HA 0.207 4.373 4.170 -0.007 0.000 0.279 404 I C -1.455 174.655 176.117 -0.010 0.000 1.040 404 I CA -1.405 59.892 61.300 -0.006 0.000 1.171 404 I CB 1.882 39.878 38.000 -0.007 0.000 1.312 404 I HN 0.334 nan 8.210 nan 0.000 0.470 405 P HA 0.076 nan 4.420 nan 0.000 0.240 405 P C -0.096 177.200 177.300 -0.008 0.000 1.190 405 P CA 0.439 63.533 63.100 -0.009 0.000 0.781 405 P CB 0.868 32.563 31.700 -0.007 0.000 0.931 406 L N -0.292 120.927 121.223 -0.006 0.000 2.526 406 L HA 0.522 4.858 4.340 -0.007 0.000 0.263 406 L C -1.903 174.969 176.870 0.003 0.000 0.943 406 L CA -1.133 53.706 54.840 -0.001 0.000 0.859 406 L CB 2.152 44.209 42.059 -0.003 0.000 1.313 406 L HN -0.286 nan 8.230 nan 0.000 0.406 407 L N 4.233 125.464 121.223 0.013 0.000 2.298 407 L HA 0.594 4.930 4.340 -0.007 0.000 0.284 407 L C -0.605 176.288 176.870 0.038 0.000 1.013 407 L CA -0.121 54.732 54.840 0.021 0.000 0.824 407 L CB 1.217 43.290 42.059 0.024 0.000 1.221 407 L HN 0.619 nan 8.230 nan 0.000 0.418 408 K N 3.697 124.115 120.400 0.028 0.000 2.174 408 K HA 0.690 5.005 4.320 -0.007 0.000 0.275 408 K C -0.852 175.790 176.600 0.070 0.000 1.015 408 K CA -0.405 55.904 56.287 0.037 0.000 0.933 408 K CB 1.512 34.013 32.500 0.001 0.000 1.025 408 K HN 0.525 nan 8.250 nan 0.000 0.463 409 V N -0.874 119.101 119.914 0.101 0.000 3.007 409 V HA 0.735 4.851 4.120 -0.007 0.000 0.311 409 V C -1.345 174.840 176.094 0.153 0.000 1.120 409 V CA -0.815 61.586 62.300 0.169 0.000 0.980 409 V CB 1.989 33.966 31.823 0.257 0.000 1.033 409 V HN 0.977 nan 8.190 nan 0.000 0.429 410 D N 0.452 120.968 120.400 0.195 0.000 2.768 410 D HA 0.846 5.482 4.640 -0.007 0.000 0.327 410 D C -0.033 176.393 176.300 0.208 0.000 1.302 410 D CA -0.042 54.051 54.000 0.156 0.000 0.897 410 D CB 1.221 42.081 40.800 0.101 0.000 1.420 410 D HN 2.074 nan 8.370 nan 0.000 0.494 411 G N -2.260 106.636 108.800 0.160 0.000 2.587 411 G HA2 0.393 4.349 3.960 -0.007 0.000 0.686 411 G HA3 0.393 4.349 3.960 -0.007 0.000 0.686 411 G C 0.724 175.710 174.900 0.144 0.000 1.236 411 G CA 0.086 45.288 45.100 0.169 0.000 0.820 411 G HN 1.205 nan 8.290 nan 0.000 0.645 412 G N 0.243 109.123 108.800 0.132 0.000 2.476 412 G HA2 0.172 4.127 3.960 -0.007 0.000 0.218 412 G HA3 0.172 4.127 3.960 -0.007 0.000 0.218 412 G C 2.104 177.055 174.900 0.085 0.000 1.164 412 G CA 2.794 47.956 45.100 0.102 0.000 0.768 412 G HN 2.107 nan 8.290 nan 0.000 0.560 413 A N 0.635 123.521 122.820 0.111 0.000 2.172 413 A HA 0.460 4.775 4.320 -0.007 0.000 0.216 413 A C 2.535 180.093 177.584 -0.044 0.000 1.154 413 A CA 1.647 53.720 52.037 0.061 0.000 0.701 413 A CB -0.356 18.712 19.000 0.113 0.000 0.789 413 A HN 0.787 nan 8.150 nan 0.000 0.465 414 A N 0.835 123.640 122.820 -0.025 0.000 2.235 414 A HA -0.017 4.299 4.320 -0.007 0.000 0.208 414 A C 1.935 179.463 177.584 -0.092 0.000 1.172 414 A CA 1.122 53.068 52.037 -0.152 0.000 0.786 414 A CB -0.455 18.526 19.000 -0.032 0.000 0.804 414 A HN 0.700 nan 8.150 nan 0.000 0.479 415 K N -0.086 120.297 120.400 -0.028 0.000 2.209 415 K HA -0.133 4.182 4.320 -0.007 0.000 0.204 415 K C 0.453 177.042 176.600 -0.019 0.000 1.048 415 K CA 0.924 57.212 56.287 0.002 0.000 0.940 415 K CB -0.443 32.069 32.500 0.020 0.000 0.729 415 K HN 0.298 nan 8.250 nan 0.000 0.451 416 N N 2.646 121.302 118.700 -0.074 0.000 2.406 416 N HA -0.045 4.690 4.740 -0.007 0.000 0.269 416 N C -0.270 175.165 175.510 -0.126 0.000 1.210 416 N CA 0.189 53.187 53.050 -0.088 0.000 0.966 416 N CB 0.701 39.119 38.487 -0.116 0.000 1.293 416 N HN 0.088 nan 8.380 nan 0.000 0.491 417 D N 3.367 123.752 120.400 -0.024 0.000 2.133 417 D HA -0.194 4.441 4.640 -0.007 0.000 0.195 417 D C 1.792 178.056 176.300 -0.061 0.000 0.997 417 D CA 1.139 55.169 54.000 0.050 0.000 0.840 417 D CB 0.179 41.100 40.800 0.200 0.000 0.947 417 D HN 0.539 nan 8.370 nan 0.000 0.452 418 L N -0.095 121.100 121.223 -0.047 0.000 2.056 418 L HA -0.149 4.186 4.340 -0.007 0.000 0.207 418 L C 2.377 179.183 176.870 -0.107 0.000 1.078 418 L CA 0.364 55.175 54.840 -0.048 0.000 0.749 418 L CB -0.267 41.767 42.059 -0.042 0.000 0.901 418 L HN 0.076 nan 8.230 nan 0.000 0.433 419 L N -0.762 120.356 121.223 -0.176 0.000 2.046 419 L HA -0.228 4.107 4.340 -0.007 0.000 0.208 419 L C 2.457 179.144 176.870 -0.304 0.000 1.077 419 L CA 1.841 56.549 54.840 -0.220 0.000 0.747 419 L CB -0.374 41.528 42.059 -0.261 0.000 0.896 419 L HN 0.184 nan 8.230 nan 0.000 0.432 420 M N -1.485 117.801 119.600 -0.525 0.000 2.132 420 M HA -0.155 4.321 4.480 -0.007 0.000 0.263 420 M C 2.293 178.184 176.300 -0.680 0.000 1.065 420 M CA 1.366 56.175 55.300 -0.819 0.000 1.122 420 M CB -1.223 30.512 32.600 -1.441 0.000 1.365 420 M HN 0.325 nan 8.290 nan 0.000 0.411 421 Q N 0.262 119.767 119.800 -0.491 0.000 2.061 421 Q HA -0.175 4.160 4.340 -0.007 0.000 0.204 421 Q C 1.926 177.892 176.000 -0.056 0.000 0.984 421 Q CA 1.865 57.626 55.803 -0.070 0.000 0.846 421 Q CB -0.721 28.077 28.738 0.100 0.000 0.902 421 Q HN 0.412 nan 8.270 nan 0.000 0.421 422 F N 0.564 120.397 119.950 -0.196 0.000 2.095 422 F HA -0.267 4.257 4.527 -0.005 0.000 0.298 422 F C 2.319 177.988 175.800 -0.219 0.000 1.104 422 F CA 2.121 60.004 58.000 -0.195 0.000 1.232 422 F CB -0.486 38.375 39.000 -0.231 0.000 0.987 422 F HN 0.214 nan 8.300 nan 0.000 0.475 423 Q N 0.732 120.437 119.800 -0.159 0.000 2.045 423 Q HA -0.197 4.139 4.340 -0.007 0.000 0.206 423 Q C 2.243 178.108 176.000 -0.226 0.000 0.991 423 Q CA 2.410 58.087 55.803 -0.212 0.000 0.851 423 Q CB -0.889 27.748 28.738 -0.168 0.000 0.911 423 Q HN 0.457 nan 8.270 nan 0.000 0.418 424 A N 0.369 123.085 122.820 -0.174 0.000 1.883 424 A HA -0.227 4.088 4.320 -0.007 0.000 0.217 424 A C 1.920 179.414 177.584 -0.150 0.000 1.186 424 A CA 1.909 53.883 52.037 -0.106 0.000 0.624 424 A CB -0.947 18.052 19.000 -0.003 0.000 0.822 424 A HN 0.495 nan 8.150 nan 0.000 0.444 425 D N 0.115 120.393 120.400 -0.203 0.000 2.104 425 D HA -0.170 4.465 4.640 -0.007 0.000 0.194 425 D C 1.950 178.070 176.300 -0.300 0.000 0.994 425 D CA 1.866 55.729 54.000 -0.229 0.000 0.830 425 D CB -0.423 40.220 40.800 -0.261 0.000 0.959 425 D HN 0.726 nan 8.370 nan 0.000 0.452 426 I N -2.060 118.226 120.570 -0.473 0.000 2.500 426 I HA -0.070 4.095 4.170 -0.007 0.000 0.252 426 I C 2.070 178.010 176.117 -0.296 0.000 1.142 426 I CA 0.791 61.840 61.300 -0.418 0.000 1.451 426 I CB -0.311 37.356 38.000 -0.556 0.000 1.093 426 I HN -0.112 nan 8.210 nan 0.000 0.430 427 L N 0.940 122.009 121.223 -0.257 0.000 2.240 427 L HA -0.038 4.297 4.340 -0.007 0.000 0.211 427 L C 0.727 177.512 176.870 -0.142 0.000 1.106 427 L CA 0.885 55.608 54.840 -0.194 0.000 0.793 427 L CB -0.628 41.344 42.059 -0.144 0.000 0.927 427 L HN 0.345 nan 8.230 nan 0.000 0.446 428 D N 0.725 121.049 120.400 -0.128 0.000 2.723 428 D HA -0.210 4.425 4.640 -0.007 0.000 0.236 428 D C -0.353 175.911 176.300 -0.061 0.000 1.138 428 D CA 0.774 54.724 54.000 -0.084 0.000 0.676 428 D CB -0.869 39.887 40.800 -0.073 0.000 1.069 428 D HN 0.495 nan 8.370 nan 0.000 0.430 429 I N -3.870 116.666 120.570 -0.057 0.000 2.994 429 I HA 0.537 4.703 4.170 -0.007 0.000 0.306 429 I C -0.456 175.652 176.117 -0.015 0.000 1.195 429 I CA -1.130 60.150 61.300 -0.033 0.000 1.001 429 I CB 1.919 39.900 38.000 -0.033 0.000 1.244 429 I HN -0.348 nan 8.210 nan 0.000 0.437 430 D N 3.413 123.813 120.400 0.000 0.000 2.455 430 D HA 0.293 4.929 4.640 -0.007 0.000 0.241 430 D C -0.422 175.902 176.300 0.041 0.000 1.138 430 D CA 0.244 54.258 54.000 0.024 0.000 0.877 430 D CB 1.915 42.724 40.800 0.015 0.000 1.187 430 D HN 0.305 nan 8.370 nan 0.000 0.451 431 V N 2.868 122.836 119.914 0.089 0.000 2.409 431 V HA 0.191 4.307 4.120 -0.007 0.000 0.291 431 V C 0.082 176.282 176.094 0.177 0.000 1.020 431 V CA -0.706 61.660 62.300 0.110 0.000 0.848 431 V CB 1.546 33.413 31.823 0.074 0.000 0.990 431 V HN 0.405 nan 8.190 nan 0.000 0.430 432 Q N 5.099 124.970 119.800 0.118 0.000 2.372 432 Q HA 0.467 4.802 4.340 -0.007 0.000 0.259 432 Q C -0.162 175.911 176.000 0.123 0.000 0.993 432 Q CA -0.563 55.304 55.803 0.106 0.000 0.854 432 Q CB 1.006 29.771 28.738 0.045 0.000 1.231 432 Q HN 0.739 nan 8.270 nan 0.000 0.462 433 R N 2.709 123.314 120.500 0.175 0.000 2.357 433 R HA 0.575 4.910 4.340 -0.007 0.000 0.296 433 R C -0.822 175.536 176.300 0.098 0.000 1.052 433 R CA -0.106 56.090 56.100 0.160 0.000 0.988 433 R CB 0.969 31.424 30.300 0.257 0.000 1.025 433 R HN 0.728 nan 8.270 nan 0.000 0.469 434 A N 3.223 126.092 122.820 0.080 0.000 2.462 434 A HA 0.326 4.642 4.320 -0.007 0.000 0.243 434 A C 1.163 178.781 177.584 0.057 0.000 1.076 434 A CA 0.379 52.448 52.037 0.054 0.000 0.773 434 A CB 0.626 19.655 19.000 0.048 0.000 1.010 434 A HN 1.030 nan 8.150 nan 0.000 0.493 435 A N 2.147 124.993 122.820 0.044 0.000 1.940 435 A HA -0.112 4.204 4.320 -0.007 0.000 0.219 435 A C 1.227 178.845 177.584 0.058 0.000 1.176 435 A CA 1.863 53.928 52.037 0.045 0.000 0.631 435 A CB -0.390 18.633 19.000 0.037 0.000 0.814 435 A HN 0.843 nan 8.150 nan 0.000 0.446 436 N N 0.167 118.904 118.700 0.062 0.000 2.558 436 N HA 0.375 5.110 4.740 -0.007 0.000 0.242 436 N C 0.372 175.926 175.510 0.074 0.000 0.979 436 N CA -0.332 52.765 53.050 0.078 0.000 0.931 436 N CB 0.609 39.155 38.487 0.099 0.000 1.122 436 N HN 0.227 nan 8.380 nan 0.000 0.508 437 L N 0.961 122.230 121.223 0.077 0.000 2.187 437 L HA -0.035 4.300 4.340 -0.007 0.000 0.213 437 L C 0.537 177.458 176.870 0.086 0.000 1.100 437 L CA 0.913 55.802 54.840 0.082 0.000 0.765 437 L CB -0.046 42.061 42.059 0.081 0.000 0.904 437 L HN 0.427 nan 8.230 nan 0.000 0.437 438 E N 0.533 120.786 120.200 0.090 0.000 2.148 438 E HA -0.001 4.345 4.350 -0.007 0.000 0.308 438 E C 1.455 178.104 176.600 0.080 0.000 1.278 438 E CA 0.238 56.695 56.400 0.096 0.000 1.368 438 E CB 0.181 29.945 29.700 0.107 0.000 1.229 438 E HN 0.320 nan 8.360 nan 0.000 0.494 439 T N -2.779 111.804 114.554 0.050 0.000 3.023 439 T HA -0.095 4.251 4.350 -0.007 0.000 0.266 439 T C 1.733 176.428 174.700 -0.009 0.000 1.093 439 T CA 1.008 63.106 62.100 -0.003 0.000 1.129 439 T CB 0.056 68.924 68.868 -0.001 0.000 0.899 439 T HN 0.074 nan 8.240 nan 0.000 0.491 440 T N 2.286 116.861 114.554 0.035 0.000 2.635 440 T HA -0.030 4.316 4.350 -0.007 0.000 0.267 440 T C 2.416 177.135 174.700 0.032 0.000 1.040 440 T CA 1.715 63.839 62.100 0.040 0.000 1.156 440 T CB -0.949 67.957 68.868 0.063 0.000 0.863 440 T HN 0.633 nan 8.240 nan 0.000 0.430 441 A N 0.953 123.815 122.820 0.070 0.000 1.902 441 A HA -0.012 4.304 4.320 -0.007 0.000 0.217 441 A C 2.263 179.882 177.584 0.058 0.000 1.181 441 A CA 1.366 53.477 52.037 0.123 0.000 0.623 441 A CB -0.900 18.221 19.000 0.202 0.000 0.818 441 A HN 0.404 nan 8.150 nan 0.000 0.443 442 L N 0.187 121.348 121.223 -0.102 0.000 2.013 442 L HA -0.121 4.215 4.340 -0.007 0.000 0.212 442 L C 2.448 178.860 176.870 -0.762 0.000 1.073 442 L CA 2.385 56.843 54.840 -0.637 0.000 0.753 442 L CB -0.956 40.745 42.059 -0.596 0.000 0.890 442 L HN 0.334 nan 8.230 nan 0.000 0.432 443 G N -1.445 107.147 108.800 -0.348 0.000 2.418 443 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.217 443 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.217 443 G C 1.583 176.458 174.900 -0.043 0.000 1.158 443 G CA 0.784 45.832 45.100 -0.087 0.000 0.771 443 G HN 0.634 nan 8.290 nan 0.000 0.545 444 A N 1.014 123.807 122.820 -0.044 0.000 1.930 444 A HA 0.357 4.672 4.320 -0.007 0.000 0.217 444 A C 2.785 180.402 177.584 0.053 0.000 1.175 444 A CA 2.021 54.059 52.037 0.003 0.000 0.627 444 A CB -0.649 18.374 19.000 0.038 0.000 0.815 444 A HN 0.722 nan 8.150 nan 0.000 0.443 445 A N -1.018 121.827 122.820 0.042 0.000 1.902 445 A HA -0.055 4.261 4.320 -0.007 0.000 0.217 445 A C 2.077 179.889 177.584 0.379 0.000 1.181 445 A CA 1.534 53.677 52.037 0.177 0.000 0.623 445 A CB -0.779 18.297 19.000 0.127 0.000 0.818 445 A HN 0.519 nan 8.150 nan 0.000 0.443 446 Y N 0.197 120.578 120.300 0.135 0.000 2.128 446 Y HA -0.175 4.370 4.550 -0.007 0.000 0.284 446 Y C 2.296 178.321 175.900 0.209 0.000 1.154 446 Y CA 0.797 58.991 58.100 0.157 0.000 1.149 446 Y CB -1.229 37.330 38.460 0.164 0.000 0.976 446 Y HN 0.194 nan 8.280 nan 0.000 0.505 447 L N -0.644 120.674 121.223 0.158 0.000 1.990 447 L HA -0.303 4.032 4.340 -0.007 0.000 0.213 447 L C 2.697 179.608 176.870 0.069 0.000 1.072 447 L CA 1.534 56.338 54.840 -0.060 0.000 0.755 447 L CB -1.013 40.917 42.059 -0.214 0.000 0.889 447 L HN 0.199 nan 8.230 nan 0.000 0.432 448 A N 0.181 123.070 122.820 0.115 0.000 1.877 448 A HA -0.135 4.181 4.320 -0.007 0.000 0.216 448 A C 2.413 180.074 177.584 0.127 0.000 1.186 448 A CA 1.796 53.886 52.037 0.089 0.000 0.620 448 A CB -1.376 17.669 19.000 0.076 0.000 0.822 448 A HN 0.467 nan 8.150 nan 0.000 0.443 449 G N -0.218 108.761 108.800 0.299 0.000 2.440 449 G HA2 -0.183 3.772 3.960 -0.007 0.000 0.218 449 G HA3 -0.183 3.772 3.960 -0.007 0.000 0.218 449 G C 1.560 176.673 174.900 0.356 0.000 1.154 449 G CA 1.096 46.409 45.100 0.355 0.000 0.767 449 G HN 0.436 nan 8.290 nan 0.000 0.552 450 L N 0.595 122.036 121.223 0.364 0.000 2.056 450 L HA -0.029 4.307 4.340 -0.007 0.000 0.207 450 L C 3.409 180.345 176.870 0.110 0.000 1.078 450 L CA 0.940 55.915 54.840 0.226 0.000 0.749 450 L CB -0.395 41.773 42.059 0.181 0.000 0.901 450 L HN 0.300 nan 8.230 nan 0.000 0.433 451 A N -0.008 122.851 122.820 0.064 0.000 1.940 451 A HA -0.160 4.155 4.320 -0.007 0.000 0.219 451 A C 2.119 179.697 177.584 -0.009 0.000 1.176 451 A CA 2.030 54.060 52.037 -0.011 0.000 0.631 451 A CB -0.725 18.228 19.000 -0.078 0.000 0.814 451 A HN 0.361 nan 8.150 nan 0.000 0.446 452 V N -4.440 115.484 119.914 0.017 0.000 3.647 452 V HA 0.547 4.663 4.120 -0.007 0.000 0.279 452 V C 1.321 177.440 176.094 0.041 0.000 1.314 452 V CA 0.834 63.141 62.300 0.012 0.000 1.125 452 V CB -0.595 31.222 31.823 -0.010 0.000 0.907 452 V HN 1.545 nan 8.190 nan 0.000 0.434 453 G N -0.152 108.686 108.800 0.064 0.000 2.141 453 G HA2 -0.359 3.596 3.960 -0.007 0.000 0.242 453 G HA3 -0.359 3.596 3.960 -0.007 0.000 0.242 453 G C 0.361 175.284 174.900 0.038 0.000 0.982 453 G CA 0.480 45.611 45.100 0.051 0.000 0.662 453 G HN 0.564 nan 8.290 nan 0.000 0.527 454 F N 0.380 120.237 119.950 -0.155 0.000 2.134 454 F HA 0.256 4.779 4.527 -0.008 0.000 0.299 454 F C 1.152 176.660 175.800 -0.486 0.000 1.097 454 F CA 1.432 59.202 58.000 -0.384 0.000 1.264 454 F CB 0.125 38.773 39.000 -0.586 0.000 1.001 454 F HN 0.256 nan 8.300 nan 0.000 0.479 455 W N 0.498 121.866 121.300 0.115 0.000 2.666 455 W HA 0.295 4.950 4.660 -0.007 0.000 0.334 455 W C 0.871 177.389 176.519 -0.001 0.000 1.051 455 W CA -0.887 56.454 57.345 -0.007 0.000 1.224 455 W CB 1.305 30.775 29.460 0.016 0.000 1.405 455 W HN -0.311 nan 8.180 nan 0.000 0.513 456 K N 0.796 121.292 120.400 0.161 0.000 2.202 456 K HA 0.004 4.320 4.320 -0.007 0.000 0.201 456 K C 0.134 176.771 176.600 0.062 0.000 1.051 456 K CA 0.977 57.313 56.287 0.082 0.000 0.977 456 K CB 0.190 32.711 32.500 0.033 0.000 0.792 456 K HN 0.569 nan 8.250 nan 0.000 0.469 457 D N -1.454 118.971 120.400 0.041 0.000 2.645 457 D HA 0.110 4.746 4.640 -0.007 0.000 0.228 457 D C 0.674 176.925 176.300 -0.082 0.000 1.148 457 D CA -0.680 53.310 54.000 -0.017 0.000 0.860 457 D CB 0.798 41.586 40.800 -0.021 0.000 1.548 457 D HN -0.316 nan 8.370 nan 0.000 0.460 458 L N 0.851 121.976 121.223 -0.162 0.000 2.263 458 L HA -0.095 4.241 4.340 -0.007 0.000 0.216 458 L C 1.246 177.979 176.870 -0.228 0.000 1.111 458 L CA 1.643 56.294 54.840 -0.315 0.000 0.773 458 L CB -0.778 40.981 42.059 -0.499 0.000 0.906 458 L HN 0.517 nan 8.230 nan 0.000 0.439 459 D N -0.947 119.370 120.400 -0.139 0.000 2.183 459 D HA -0.125 4.510 4.640 -0.007 0.000 0.203 459 D C 2.083 178.321 176.300 -0.104 0.000 0.969 459 D CA 0.644 54.584 54.000 -0.099 0.000 0.842 459 D CB 0.183 40.946 40.800 -0.062 0.000 0.957 459 D HN 0.324 nan 8.370 nan 0.000 0.484 460 E N -0.193 119.949 120.200 -0.096 0.000 2.204 460 E HA -0.102 4.243 4.350 -0.007 0.000 0.194 460 E C 1.733 178.189 176.600 -0.240 0.000 0.989 460 E CA 0.318 56.666 56.400 -0.087 0.000 0.824 460 E CB 0.070 29.790 29.700 0.033 0.000 0.756 460 E HN 0.108 nan 8.360 nan 0.000 0.477 461 L N 0.595 121.599 121.223 -0.366 0.000 2.023 461 L HA -0.109 4.227 4.340 -0.007 0.000 0.205 461 L C 1.929 178.569 176.870 -0.383 0.000 1.073 461 L CA 1.673 56.138 54.840 -0.626 0.000 0.745 461 L CB -0.593 41.044 42.059 -0.703 0.000 0.900 461 L HN -0.089 nan 8.230 nan 0.000 0.435 462 K N -0.219 120.056 120.400 -0.208 0.000 2.113 462 K HA -0.164 4.152 4.320 -0.007 0.000 0.208 462 K C 2.163 178.696 176.600 -0.111 0.000 1.047 462 K CA 1.596 57.814 56.287 -0.115 0.000 0.928 462 K CB -0.453 32.014 32.500 -0.054 0.000 0.716 462 K HN 0.463 nan 8.250 nan 0.000 0.446 463 S N -0.225 115.408 115.700 -0.112 0.000 2.507 463 S HA -0.077 4.388 4.470 -0.007 0.000 0.235 463 S C 1.758 176.314 174.600 -0.073 0.000 0.988 463 S CA 0.820 58.974 58.200 -0.075 0.000 0.944 463 S CB -0.183 62.983 63.200 -0.056 0.000 0.762 463 S HN 0.205 nan 8.310 nan 0.000 0.526 464 M N 1.255 120.784 119.600 -0.119 0.000 2.541 464 M HA 0.312 4.788 4.480 -0.007 0.000 0.252 464 M C 0.969 177.237 176.300 -0.053 0.000 1.125 464 M CA 0.061 55.309 55.300 -0.086 0.000 1.091 464 M CB -0.162 32.346 32.600 -0.154 0.000 1.420 464 M HN 0.407 nan 8.290 nan 0.000 0.486 465 A N 2.270 125.048 122.820 -0.069 0.000 2.522 465 A HA 0.082 4.398 4.320 -0.007 0.000 0.256 465 A C -0.165 177.404 177.584 -0.025 0.000 1.086 465 A CA 0.446 52.454 52.037 -0.048 0.000 0.763 465 A CB -0.088 18.872 19.000 -0.067 0.000 1.024 465 A HN 0.430 nan 8.150 nan 0.000 0.502 466 E N 3.386 123.581 120.200 -0.010 0.000 2.518 466 E HA 0.151 4.496 4.350 -0.007 0.000 0.240 466 E C -0.765 175.834 176.600 -0.001 0.000 0.996 466 E CA -0.643 55.756 56.400 -0.001 0.000 0.768 466 E CB 0.972 30.680 29.700 0.014 0.000 1.329 466 E HN 0.737 nan 8.360 nan 0.000 0.408 467 E N 1.294 121.487 120.200 -0.010 0.000 2.442 467 E HA 0.091 4.436 4.350 -0.007 0.000 0.260 467 E C 0.570 177.168 176.600 -0.004 0.000 1.148 467 E CA 0.200 56.594 56.400 -0.010 0.000 0.976 467 E CB 0.873 30.562 29.700 -0.018 0.000 0.967 467 E HN 0.553 nan 8.360 nan 0.000 0.454 468 G N 0.281 109.083 108.800 0.002 0.000 3.039 468 G HA2 0.106 4.062 3.960 -0.007 0.000 0.159 468 G HA3 0.106 4.062 3.960 -0.007 0.000 0.159 468 G C -0.347 174.541 174.900 -0.021 0.000 1.284 468 G CA -0.415 44.688 45.100 0.006 0.000 0.996 468 G HN 0.279 nan 8.290 nan 0.000 0.592 469 Q N 0.146 119.931 119.800 -0.026 0.000 2.289 469 Q HA 0.210 4.545 4.340 -0.007 0.000 0.273 469 Q C -0.491 175.412 176.000 -0.163 0.000 1.029 469 Q CA 0.113 55.834 55.803 -0.137 0.000 0.896 469 Q CB 1.236 29.880 28.738 -0.157 0.000 1.182 469 Q HN 0.387 nan 8.270 nan 0.000 0.385 470 M N 4.143 123.592 119.600 -0.251 0.000 2.180 470 M HA 0.378 4.854 4.480 -0.007 0.000 0.350 470 M C -1.590 174.484 176.300 -0.377 0.000 1.125 470 M CA 0.001 55.196 55.300 -0.174 0.000 1.031 470 M CB 0.565 33.108 32.600 -0.095 0.000 1.623 470 M HN 0.339 nan 8.290 nan 0.000 0.451 471 F N 3.188 123.122 119.950 -0.026 0.000 2.411 471 F HA 0.534 5.056 4.527 -0.009 0.000 0.352 471 F C 0.444 176.223 175.800 -0.035 0.000 1.123 471 F CA -0.618 57.363 58.000 -0.032 0.000 1.044 471 F CB 1.401 40.377 39.000 -0.040 0.000 1.135 471 F HN 0.603 nan 8.300 nan 0.000 0.461 472 T N 1.281 115.885 114.554 0.083 0.000 2.895 472 T HA 0.553 4.898 4.350 -0.007 0.000 0.283 472 T C -2.892 171.831 174.700 0.038 0.000 1.014 472 T CA -2.881 59.243 62.100 0.041 0.000 1.037 472 T CB 1.640 70.509 68.868 0.002 0.000 1.006 472 T HN 0.106 nan 8.240 nan 0.000 0.468 473 P HA 0.177 nan 4.420 nan 0.000 0.267 473 P C 0.318 177.612 177.300 -0.010 0.000 1.205 473 P CA -0.053 63.038 63.100 -0.015 0.000 0.765 473 P CB 0.284 31.964 31.700 -0.032 0.000 0.828 474 E N 2.403 122.596 120.200 -0.012 0.000 2.801 474 E HA 0.130 4.476 4.350 -0.007 0.000 0.212 474 E C -0.316 176.280 176.600 -0.007 0.000 0.963 474 E CA -0.240 56.157 56.400 -0.004 0.000 1.247 474 E CB 0.198 29.902 29.700 0.008 0.000 1.076 474 E HN 0.334 nan 8.360 nan 0.000 0.504 475 M N 2.500 122.087 119.600 -0.022 0.000 2.180 475 M HA 0.463 4.939 4.480 -0.007 0.000 0.350 475 M C -2.609 173.682 176.300 -0.015 0.000 1.125 475 M CA -1.879 53.410 55.300 -0.019 0.000 1.031 475 M CB 1.304 33.877 32.600 -0.045 0.000 1.623 475 M HN -0.228 nan 8.290 nan 0.000 0.451 476 P HA 0.120 nan 4.420 nan 0.000 0.270 476 P C -0.175 177.129 177.300 0.006 0.000 1.223 476 P CA -0.013 63.090 63.100 0.004 0.000 0.785 476 P CB 0.539 32.246 31.700 0.012 0.000 0.923 477 A N 1.693 124.517 122.820 0.006 0.000 1.940 477 A HA -0.249 4.067 4.320 -0.007 0.000 0.219 477 A C 2.136 179.737 177.584 0.027 0.000 1.176 477 A CA 1.973 54.017 52.037 0.011 0.000 0.631 477 A CB -1.161 17.845 19.000 0.010 0.000 0.814 477 A HN 0.715 nan 8.150 nan 0.000 0.446 478 E N -0.512 119.705 120.200 0.029 0.000 2.072 478 E HA -0.229 4.117 4.350 -0.007 0.000 0.191 478 E C 2.051 178.684 176.600 0.055 0.000 0.985 478 E CA 1.244 57.669 56.400 0.040 0.000 0.801 478 E CB -0.150 29.571 29.700 0.035 0.000 0.750 478 E HN 0.762 nan 8.360 nan 0.000 0.452 479 E N 0.553 120.783 120.200 0.052 0.000 2.077 479 E HA -0.255 4.090 4.350 -0.007 0.000 0.193 479 E C 2.290 178.942 176.600 0.087 0.000 0.989 479 E CA 1.190 57.632 56.400 0.069 0.000 0.800 479 E CB -0.085 29.650 29.700 0.058 0.000 0.746 479 E HN 0.151 nan 8.360 nan 0.000 0.452 480 R N 0.399 120.931 120.500 0.055 0.000 2.075 480 R HA -0.150 4.185 4.340 -0.007 0.000 0.232 480 R C 1.543 177.915 176.300 0.120 0.000 1.126 480 R CA 1.978 58.107 56.100 0.048 0.000 0.963 480 R CB -0.167 30.122 30.300 -0.019 0.000 0.858 480 R HN 0.088 nan 8.270 nan 0.000 0.435 481 D N 0.556 121.020 120.400 0.107 0.000 2.117 481 D HA -0.123 4.513 4.640 -0.007 0.000 0.198 481 D C 1.536 177.932 176.300 0.161 0.000 0.982 481 D CA 0.986 55.070 54.000 0.139 0.000 0.828 481 D CB -0.397 40.458 40.800 0.092 0.000 0.967 481 D HN 0.269 nan 8.370 nan 0.000 0.464 482 N N 0.446 119.226 118.700 0.135 0.000 2.069 482 N HA -0.092 4.644 4.740 -0.007 0.000 0.191 482 N C 2.090 177.723 175.510 0.205 0.000 1.031 482 N CA 0.495 53.627 53.050 0.137 0.000 0.852 482 N CB -0.417 38.141 38.487 0.118 0.000 1.018 482 N HN 0.230 nan 8.380 nan 0.000 0.423 483 L N -0.467 120.924 121.223 0.280 0.000 2.012 483 L HA -0.216 4.119 4.340 -0.007 0.000 0.210 483 L C 2.340 179.488 176.870 0.464 0.000 1.073 483 L CA 1.274 56.384 54.840 0.451 0.000 0.748 483 L CB -0.497 41.872 42.059 0.517 0.000 0.891 483 L HN 0.181 nan 8.230 nan 0.000 0.431 484 Y N 0.877 121.331 120.300 0.257 0.000 2.263 484 Y HA -0.251 4.295 4.550 -0.008 0.000 0.292 484 Y C 2.533 178.464 175.900 0.051 0.000 1.130 484 Y CA 1.708 59.910 58.100 0.170 0.000 1.179 484 Y CB -0.099 38.463 38.460 0.170 0.000 0.998 484 Y HN 0.204 nan 8.280 nan 0.000 0.532 485 E N -0.285 119.907 120.200 -0.014 0.000 2.110 485 E HA -0.096 4.250 4.350 -0.007 0.000 0.193 485 E C 2.426 178.855 176.600 -0.285 0.000 0.988 485 E CA 1.623 57.923 56.400 -0.167 0.000 0.804 485 E CB -0.861 28.811 29.700 -0.046 0.000 0.745 485 E HN 0.483 nan 8.360 nan 0.000 0.458 486 G N 0.707 109.369 108.800 -0.230 0.000 2.402 486 G HA2 -0.281 3.674 3.960 -0.007 0.000 0.216 486 G HA3 -0.281 3.674 3.960 -0.007 0.000 0.216 486 G C 1.398 175.571 174.900 -1.212 0.000 1.162 486 G CA 0.685 45.482 45.100 -0.506 0.000 0.777 486 G HN 0.476 nan 8.290 nan 0.000 0.539 487 W N 1.790 122.272 121.300 -1.364 0.000 2.318 487 W HA -0.139 4.516 4.660 -0.008 0.000 0.313 487 W C 2.188 178.224 176.519 -0.804 0.000 1.221 487 W CA 1.757 58.375 57.345 -1.212 0.000 1.266 487 W CB -0.148 28.637 29.460 -1.125 0.000 1.150 487 W HN 0.214 nan 8.180 nan 0.000 0.496 488 K N 0.228 120.177 120.400 -0.752 0.000 2.103 488 K HA -0.229 4.087 4.320 -0.007 0.000 0.207 488 K C 2.210 178.432 176.600 -0.631 0.000 1.048 488 K CA 2.070 57.963 56.287 -0.657 0.000 0.930 488 K CB -0.487 31.720 32.500 -0.489 0.000 0.716 488 K HN 0.304 nan 8.250 nan 0.000 0.444 489 Q N -0.102 119.328 119.800 -0.616 0.000 2.172 489 Q HA -0.050 4.286 4.340 -0.007 0.000 0.200 489 Q C 2.216 177.767 176.000 -0.749 0.000 0.964 489 Q CA 1.129 56.600 55.803 -0.554 0.000 0.855 489 Q CB -0.083 28.400 28.738 -0.425 0.000 0.918 489 Q HN 0.354 nan 8.270 nan 0.000 0.444 490 A N 0.511 122.753 122.820 -0.963 0.000 1.877 490 A HA -0.141 4.174 4.320 -0.007 0.000 0.216 490 A C 2.336 179.293 177.584 -1.045 0.000 1.186 490 A CA 1.367 52.680 52.037 -1.207 0.000 0.620 490 A CB -0.742 17.700 19.000 -0.929 0.000 0.822 490 A HN 0.197 nan 8.150 nan 0.000 0.443 491 V N -0.041 119.238 119.914 -1.058 0.000 2.295 491 V HA -0.244 3.871 4.120 -0.007 0.000 0.246 491 V C 3.079 178.800 176.094 -0.622 0.000 1.049 491 V CA 1.899 63.648 62.300 -0.918 0.000 1.024 491 V CB -1.370 29.771 31.823 -1.137 0.000 0.648 491 V HN 0.628 nan 8.190 nan 0.000 0.447 492 A N 0.221 122.718 122.820 -0.538 0.000 1.903 492 A HA -0.256 4.060 4.320 -0.007 0.000 0.219 492 A C 2.431 179.834 177.584 -0.302 0.000 1.191 492 A CA 2.693 54.521 52.037 -0.348 0.000 0.638 492 A CB -0.961 17.859 19.000 -0.300 0.000 0.823 492 A HN 0.611 nan 8.150 nan 0.000 0.451 493 A N -1.374 121.195 122.820 -0.420 0.000 1.898 493 A HA -0.059 4.257 4.320 -0.007 0.000 0.216 493 A C 2.291 179.834 177.584 -0.068 0.000 1.181 493 A CA 2.272 54.127 52.037 -0.304 0.000 0.620 493 A CB -1.381 17.278 19.000 -0.569 0.000 0.819 493 A HN 0.457 nan 8.150 nan 0.000 0.442 494 T N 0.394 114.896 114.554 -0.088 0.000 2.685 494 T HA -0.237 4.109 4.350 -0.007 0.000 0.268 494 T C 1.934 176.660 174.700 0.043 0.000 1.034 494 T CA 1.907 64.064 62.100 0.094 0.000 1.149 494 T CB -0.334 68.516 68.868 -0.031 0.000 0.860 494 T HN 0.624 nan 8.240 nan 0.000 0.449 495 Q N 0.258 120.012 119.800 -0.077 0.000 2.369 495 Q HA -0.054 4.282 4.340 -0.007 0.000 0.206 495 Q C 2.665 178.674 176.000 0.015 0.000 0.963 495 Q CA 1.408 57.184 55.803 -0.045 0.000 0.894 495 Q CB -0.231 28.444 28.738 -0.105 0.000 0.965 495 Q HN 0.724 nan 8.270 nan 0.000 0.475 496 T N -2.142 112.431 114.554 0.031 0.000 3.023 496 T HA -0.076 4.269 4.350 -0.007 0.000 0.266 496 T C 0.449 175.225 174.700 0.127 0.000 1.093 496 T CA -0.107 62.027 62.100 0.056 0.000 1.129 496 T CB -0.173 68.718 68.868 0.037 0.000 0.899 496 T HN 0.119 nan 8.240 nan 0.000 0.491 497 F N 2.750 122.724 119.950 0.040 0.000 2.439 497 F HA 0.467 4.991 4.527 -0.006 0.000 0.356 497 F C 0.314 176.162 175.800 0.080 0.000 1.161 497 F CA -0.744 57.299 58.000 0.071 0.000 1.151 497 F CB 0.355 39.402 39.000 0.078 0.000 1.222 497 F HN -0.161 nan 8.300 nan 0.000 0.558 498 K N 7.484 127.714 120.400 -0.283 0.000 2.972 498 K HA 0.070 4.385 4.320 -0.007 0.000 0.209 498 K C -0.767 175.674 176.600 -0.265 0.000 1.128 498 K CA -0.393 55.774 56.287 -0.199 0.000 1.024 498 K CB -0.064 32.392 32.500 -0.074 0.000 0.754 498 K HN 0.520 nan 8.250 nan 0.000 0.454 499 F N 2.225 121.764 119.950 -0.684 0.000 2.504 499 F HA 0.185 4.708 4.527 -0.008 0.000 0.369 499 F C -0.060 175.588 175.800 -0.252 0.000 1.082 499 F CA 0.099 57.810 58.000 -0.482 0.000 1.216 499 F CB 0.475 39.088 39.000 -0.644 0.000 1.108 499 F HN -0.158 nan 8.300 nan 0.000 0.554 500 K N 5.754 125.635 120.400 -0.866 0.000 2.463 500 K HA 0.661 4.976 4.320 -0.007 0.000 0.255 500 K C -0.746 175.341 176.600 -0.855 0.000 0.942 500 K CA -0.924 54.876 56.287 -0.812 0.000 0.814 500 K CB 1.550 33.839 32.500 -0.352 0.000 1.122 500 K HN 0.832 nan 8.250 nan 0.000 0.425 501 A N 3.839 126.150 122.820 -0.848 0.000 2.466 501 A HA 0.298 4.614 4.320 -0.007 0.000 0.238 501 A C -0.456 177.040 177.584 -0.146 0.000 1.074 501 A CA 0.463 52.270 52.037 -0.382 0.000 0.774 501 A CB 0.089 19.003 19.000 -0.143 0.000 1.015 501 A HN 0.962 nan 8.150 nan 0.000 0.498 502 K N 0.000 120.385 120.400 -0.024 0.000 2.780 502 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 502 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 502 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543