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 2v5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE QKGPVFLKEP TNRIDFSNST GAEIEcKASG NPMPEIIWIR SDGTAVGDVP DATA SEQUENCE GLRQISSDGK LVFPPFRAED YRQEVHAQVY AcLARNQFGS IISRDVHVRA DATA SEQUENCE VVAQYYEADV NKEHVIRGNS AVIKCLIPSF VADFVEVVSW HTDEEENYFP DATA SEQUENCE GAEYDGKYLV LPSGELHIRE VGPEDGYKSY QCRTKHRLTG ETRLSATKGR DATA SEQUENCE LVITEPISSS APRTPALVQK PLELMVAHTI SLLCPAQGFP APSFRWYKFI DATA SEQUENCE EGTTRKQAVV LNDRVKQVSG TLIIKDAVVE DSGKYLCVVN NSVGGESVET DATA SEQUENCE VLTVTAPLSA KIDPPTQTVD FGRPAVFTCQ YTGNPIKTVS WMKDGKAIGH DATA SEQUENCE SESVLRIESV KKEDKGMYQC FVRNDRESAE ASAELKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.777 176.000 -0.371 0.000 1.003 1 Q CA 0.000 55.713 55.803 -0.149 0.000 1.022 1 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 2 K N -0.030 120.118 120.400 -0.419 0.000 2.557 2 K HA 0.514 4.834 4.320 -0.000 0.000 0.261 2 K C -0.802 175.637 176.600 -0.268 0.000 0.932 2 K CA -0.300 55.749 56.287 -0.397 0.000 0.829 2 K CB 1.898 34.298 32.500 -0.165 0.000 1.358 2 K HN 0.204 nan 8.250 nan 0.000 0.430 3 G N 2.059 110.725 108.800 -0.223 0.000 2.606 3 G HA2 0.278 4.238 3.960 -0.000 0.000 0.252 3 G HA3 0.278 4.238 3.960 -0.000 0.000 0.252 3 G C -2.362 172.518 174.900 -0.033 0.000 1.206 3 G CA -0.780 44.318 45.100 -0.003 0.000 0.861 3 G HN 0.239 nan 8.290 nan 0.000 0.561 4 P HA 0.239 nan 4.420 nan 0.000 0.271 4 P C -0.618 176.570 177.300 -0.187 0.000 1.216 4 P CA -0.081 62.936 63.100 -0.137 0.000 0.776 4 P CB 1.658 33.236 31.700 -0.203 0.000 0.881 5 V N 4.206 123.997 119.914 -0.206 0.000 2.841 5 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 5 V C -1.127 174.843 176.094 -0.208 0.000 1.090 5 V CA -0.968 61.217 62.300 -0.192 0.000 0.930 5 V CB 1.486 33.270 31.823 -0.066 0.000 1.014 5 V HN 0.201 nan 8.190 nan 0.000 0.425 6 F N 5.798 125.732 119.950 -0.025 0.000 2.456 6 F HA 0.415 4.942 4.527 -0.000 0.000 0.358 6 F C 1.071 176.860 175.800 -0.019 0.000 1.095 6 F CA -0.039 57.943 58.000 -0.030 0.000 1.216 6 F CB 1.094 40.069 39.000 -0.042 0.000 1.125 6 F HN 0.380 nan 8.300 nan 0.000 0.549 7 L N 1.650 122.993 121.223 0.201 0.000 2.286 7 L HA 0.185 4.525 4.340 -0.000 0.000 0.203 7 L C 0.405 177.336 176.870 0.102 0.000 1.068 7 L CA 0.636 55.544 54.840 0.114 0.000 0.811 7 L CB -0.057 42.049 42.059 0.078 0.000 0.989 7 L HN 0.375 nan 8.230 nan 0.000 0.467 8 K N 0.816 121.286 120.400 0.117 0.000 2.471 8 K HA 0.451 4.771 4.320 -0.000 0.000 0.252 8 K C -1.083 175.520 176.600 0.005 0.000 0.938 8 K CA -0.297 56.027 56.287 0.061 0.000 0.796 8 K CB 2.627 35.164 32.500 0.063 0.000 1.161 8 K HN -0.024 nan 8.250 nan 0.000 0.425 9 E N 2.395 122.549 120.200 -0.078 0.000 2.263 9 E HA 0.398 4.748 4.350 -0.000 0.000 0.264 9 E C -2.466 174.109 176.600 -0.042 0.000 0.923 9 E CA -2.165 54.126 56.400 -0.182 0.000 0.802 9 E CB 1.538 31.050 29.700 -0.312 0.000 1.228 9 E HN 0.260 nan 8.360 nan 0.000 0.417 10 P HA 0.051 nan 4.420 nan 0.000 0.276 10 P C -0.403 176.931 177.300 0.058 0.000 1.244 10 P CA -0.468 62.680 63.100 0.080 0.000 0.801 10 P CB 0.427 32.227 31.700 0.167 0.000 1.006 11 T N -1.381 113.214 114.554 0.068 0.000 2.701 11 T HA 0.088 4.438 4.350 -0.000 0.000 0.303 11 T C 1.213 175.973 174.700 0.101 0.000 1.030 11 T CA -0.317 61.823 62.100 0.067 0.000 1.010 11 T CB 0.130 69.036 68.868 0.064 0.000 1.007 11 T HN 0.205 nan 8.240 nan 0.000 0.532 12 N N 0.470 119.234 118.700 0.107 0.000 2.244 12 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 12 N C 0.350 175.997 175.510 0.227 0.000 1.016 12 N CA 0.883 54.037 53.050 0.173 0.000 0.866 12 N CB -0.089 38.484 38.487 0.144 0.000 0.980 12 N HN 0.476 nan 8.380 nan 0.000 0.430 13 R N 0.637 121.230 120.500 0.155 0.000 2.561 13 R HA 0.398 4.738 4.340 -0.000 0.000 0.297 13 R C -0.744 175.649 176.300 0.155 0.000 0.969 13 R CA -0.519 55.677 56.100 0.161 0.000 0.879 13 R CB 2.117 32.477 30.300 0.100 0.000 1.178 13 R HN -0.077 nan 8.270 nan 0.000 0.445 14 I N 3.548 124.230 120.570 0.188 0.000 2.495 14 I HA 0.233 4.403 4.170 -0.000 0.000 0.277 14 I C -0.708 175.588 176.117 0.300 0.000 1.045 14 I CA -0.545 60.880 61.300 0.207 0.000 1.135 14 I CB 1.341 39.439 38.000 0.163 0.000 1.241 14 I HN 0.374 nan 8.210 nan 0.000 0.469 15 D N 7.639 128.204 120.400 0.276 0.000 2.192 15 D HA 0.690 5.330 4.640 -0.000 0.000 0.246 15 D C -0.529 175.946 176.300 0.293 0.000 1.042 15 D CA 0.135 54.273 54.000 0.230 0.000 0.847 15 D CB 2.311 43.251 40.800 0.234 0.000 1.186 15 D HN 0.328 nan 8.370 nan 0.000 0.461 16 F N -1.531 118.406 119.950 -0.021 0.000 2.703 16 F HA 0.391 4.918 4.527 0.000 0.000 0.308 16 F C -0.275 175.490 175.800 -0.059 0.000 1.126 16 F CA -1.281 56.702 58.000 -0.028 0.000 0.959 16 F CB 0.765 39.769 39.000 0.005 0.000 1.297 16 F HN 0.155 nan 8.300 nan 0.000 0.441 17 S N 1.059 116.783 115.700 0.039 0.000 2.592 17 S HA 0.148 4.618 4.470 -0.000 0.000 0.271 17 S C 0.925 175.497 174.600 -0.046 0.000 1.326 17 S CA -0.096 58.046 58.200 -0.096 0.000 1.024 17 S CB 1.038 64.169 63.200 -0.114 0.000 0.921 17 S HN 0.931 nan 8.310 nan 0.000 0.527 18 N N 2.097 120.624 118.700 -0.289 0.000 2.258 18 N HA -0.166 4.574 4.740 -0.000 0.000 0.187 18 N C 1.253 176.546 175.510 -0.362 0.000 1.012 18 N CA 1.716 54.359 53.050 -0.677 0.000 0.870 18 N CB -0.982 36.750 38.487 -1.259 0.000 0.977 18 N HN 0.533 nan 8.380 nan 0.000 0.434 19 S N -0.281 115.302 115.700 -0.196 0.000 2.428 19 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 19 S C 1.749 176.345 174.600 -0.008 0.000 1.014 19 S CA 1.174 59.315 58.200 -0.098 0.000 0.957 19 S CB -0.137 63.012 63.200 -0.085 0.000 0.784 19 S HN 0.531 nan 8.310 nan 0.000 0.499 20 T N 0.716 115.300 114.554 0.050 0.000 2.937 20 T HA 0.370 4.720 4.350 -0.000 0.000 0.260 20 T C 1.164 175.918 174.700 0.089 0.000 1.051 20 T CA 0.723 62.870 62.100 0.077 0.000 1.141 20 T CB -0.531 68.404 68.868 0.112 0.000 0.879 20 T HN 0.620 nan 8.240 nan 0.000 0.459 21 G N 1.120 110.046 108.800 0.209 0.000 2.796 21 G HA2 0.278 4.238 3.960 -0.000 0.000 0.226 21 G HA3 0.278 4.238 3.960 -0.000 0.000 0.226 21 G C -0.436 174.219 174.900 -0.409 0.000 1.381 21 G CA -0.590 44.564 45.100 0.091 0.000 0.867 21 G HN 1.105 nan 8.290 nan 0.000 0.552 22 A N -0.423 122.062 122.820 -0.558 0.000 2.612 22 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 22 A C -0.698 176.754 177.584 -0.219 0.000 1.075 22 A CA 0.218 51.888 52.037 -0.612 0.000 0.680 22 A CB 1.478 19.680 19.000 -1.329 0.000 1.279 22 A HN 1.221 nan 8.150 nan 0.000 0.411 23 E N 0.906 121.014 120.200 -0.153 0.000 2.314 23 E HA 0.650 5.000 4.350 -0.000 0.000 0.272 23 E C -1.054 175.506 176.600 -0.067 0.000 0.884 23 E CA -0.613 55.730 56.400 -0.096 0.000 0.753 23 E CB 2.633 32.283 29.700 -0.083 0.000 1.213 23 E HN 0.780 nan 8.360 nan 0.000 0.432 24 I N -1.621 118.901 120.570 -0.081 0.000 2.689 24 I HA 0.632 4.802 4.170 -0.000 0.000 0.299 24 I C -0.747 175.428 176.117 0.097 0.000 1.059 24 I CA -0.805 60.493 61.300 -0.004 0.000 1.055 24 I CB 2.473 40.471 38.000 -0.004 0.000 1.243 24 I HN 0.493 nan 8.210 nan 0.000 0.425 25 E N 4.267 124.600 120.200 0.222 0.000 2.266 25 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 25 E C -2.083 174.690 176.600 0.288 0.000 0.879 25 E CA -0.670 55.888 56.400 0.264 0.000 0.762 25 E CB 2.733 32.514 29.700 0.135 0.000 1.199 25 E HN 0.889 nan 8.360 nan 0.000 0.422 26 c N 4.720 123.473 118.600 0.255 0.000 2.551 26 c HA 0.592 5.162 4.570 -0.000 0.000 0.332 26 c C -1.394 172.757 174.090 0.101 0.000 1.139 26 c CA -0.488 55.888 56.329 0.077 0.000 1.328 26 c CB 0.509 42.892 42.510 -0.211 0.000 1.903 26 c HN 0.712 nan 8.230 nan 0.000 0.459 27 K N 3.598 124.080 120.400 0.136 0.000 2.427 27 K HA 0.827 5.147 4.320 -0.000 0.000 0.252 27 K C -0.861 175.838 176.600 0.166 0.000 0.931 27 K CA -0.240 56.120 56.287 0.121 0.000 0.793 27 K CB 2.162 34.717 32.500 0.092 0.000 1.211 27 K HN 0.873 nan 8.250 nan 0.000 0.426 28 A N 1.139 124.000 122.820 0.068 0.000 2.515 28 A HA 0.691 5.011 4.320 -0.000 0.000 0.296 28 A C -0.777 176.786 177.584 -0.035 0.000 1.094 28 A CA -0.656 51.367 52.037 -0.024 0.000 0.718 28 A CB 1.497 20.364 19.000 -0.221 0.000 1.307 28 A HN 0.684 nan 8.150 nan 0.000 0.408 29 S N -0.348 115.320 115.700 -0.052 0.000 2.704 29 S HA 0.984 5.454 4.470 -0.000 0.000 0.305 29 S C 0.122 174.692 174.600 -0.051 0.000 1.107 29 S CA -0.165 58.014 58.200 -0.035 0.000 0.993 29 S CB 1.668 64.855 63.200 -0.023 0.000 1.110 29 S HN 2.616 nan 8.310 nan 0.000 0.534 30 G N 0.077 108.861 108.800 -0.027 0.000 2.350 30 G HA2 0.296 4.256 3.960 -0.000 0.000 0.304 30 G HA3 0.296 4.256 3.960 -0.000 0.000 0.304 30 G C -2.014 172.895 174.900 0.016 0.000 1.421 30 G CA -0.919 44.172 45.100 -0.014 0.000 0.934 30 G HN 0.992 nan 8.290 nan 0.000 0.632 31 N N 0.901 119.630 118.700 0.049 0.000 2.599 31 N HA 0.481 5.221 4.740 -0.000 0.000 0.283 31 N C -3.083 172.546 175.510 0.199 0.000 1.160 31 N CA -1.236 51.859 53.050 0.076 0.000 0.869 31 N CB 2.783 41.290 38.487 0.034 0.000 1.448 31 N HN 0.231 nan 8.380 nan 0.000 0.535 32 P HA 0.052 nan 4.420 nan 0.000 0.269 32 P C 0.071 177.405 177.300 0.056 0.000 1.215 32 P CA -0.131 63.020 63.100 0.084 0.000 0.780 32 P CB 0.513 32.243 31.700 0.051 0.000 0.898 33 M N 3.753 123.371 119.600 0.029 0.000 2.286 33 M HA 0.003 4.483 4.480 -0.000 0.000 0.365 33 M C -1.858 174.444 176.300 0.003 0.000 1.443 33 M CA -0.780 54.527 55.300 0.012 0.000 0.951 33 M CB -0.909 31.696 32.600 0.008 0.000 1.961 33 M HN 0.230 nan 8.290 nan 0.000 0.468 34 P HA 0.166 nan 4.420 nan 0.000 0.277 34 P C -0.869 176.412 177.300 -0.031 0.000 1.240 34 P CA -0.383 62.700 63.100 -0.029 0.000 0.798 34 P CB 0.474 32.135 31.700 -0.066 0.000 0.979 35 E N 1.869 122.049 120.200 -0.032 0.000 2.366 35 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 35 E C -0.689 175.881 176.600 -0.051 0.000 1.051 35 E CA -0.691 55.690 56.400 -0.030 0.000 0.884 35 E CB 0.353 30.040 29.700 -0.022 0.000 1.006 35 E HN 0.260 nan 8.360 nan 0.000 0.417 36 I N 3.061 123.599 120.570 -0.053 0.000 2.339 36 I HA 0.279 4.449 4.170 -0.000 0.000 0.290 36 I C -0.502 175.541 176.117 -0.123 0.000 0.994 36 I CA -0.302 60.931 61.300 -0.112 0.000 1.191 36 I CB 1.096 39.026 38.000 -0.117 0.000 1.343 36 I HN 0.497 nan 8.210 nan 0.000 0.458 37 I N 5.213 125.683 120.570 -0.166 0.000 2.465 37 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 37 I C -1.084 174.926 176.117 -0.178 0.000 1.014 37 I CA -0.523 60.722 61.300 -0.091 0.000 1.093 37 I CB 1.346 39.334 38.000 -0.020 0.000 1.267 37 I HN 0.450 nan 8.210 nan 0.000 0.431 38 W N 7.426 128.756 121.300 0.050 0.000 2.315 38 W HA 0.655 5.315 4.660 -0.000 0.000 0.316 38 W C 0.001 176.580 176.519 0.099 0.000 1.211 38 W CA -0.416 56.972 57.345 0.071 0.000 1.201 38 W CB 1.001 30.476 29.460 0.025 0.000 1.184 38 W HN 0.265 nan 8.180 nan 0.000 0.544 39 I N -0.312 120.479 120.570 0.368 0.000 2.969 39 I HA 0.616 4.786 4.170 -0.000 0.000 0.307 39 I C -0.509 175.782 176.117 0.290 0.000 1.149 39 I CA -1.801 59.648 61.300 0.247 0.000 1.008 39 I CB 2.041 40.118 38.000 0.128 0.000 1.232 39 I HN 0.360 nan 8.210 nan 0.000 0.435 40 R N 2.157 122.741 120.500 0.140 0.000 2.490 40 R HA 0.238 4.578 4.340 -0.000 0.000 0.280 40 R C 1.312 177.605 176.300 -0.011 0.000 1.077 40 R CA 0.569 56.657 56.100 -0.021 0.000 1.065 40 R CB 1.281 31.534 30.300 -0.079 0.000 1.003 40 R HN 0.959 nan 8.270 nan 0.000 0.470 41 S N 2.074 117.744 115.700 -0.050 0.000 2.402 41 S HA -0.245 4.225 4.470 -0.000 0.000 0.233 41 S C 1.322 175.891 174.600 -0.051 0.000 1.030 41 S CA 1.621 59.797 58.200 -0.040 0.000 1.003 41 S CB -0.369 62.782 63.200 -0.083 0.000 0.813 41 S HN 0.891 nan 8.310 nan 0.000 0.477 42 D N 1.155 121.521 120.400 -0.057 0.000 2.309 42 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 42 D C 1.489 177.770 176.300 -0.032 0.000 0.968 42 D CA 1.152 55.122 54.000 -0.049 0.000 0.882 42 D CB -0.847 39.925 40.800 -0.047 0.000 0.918 42 D HN 0.733 nan 8.370 nan 0.000 0.503 43 G N -1.211 107.581 108.800 -0.015 0.000 2.211 43 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 43 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 43 G C 0.358 175.266 174.900 0.013 0.000 0.997 43 G CA 0.200 45.300 45.100 0.000 0.000 0.652 43 G HN 0.694 nan 8.290 nan 0.000 0.500 44 T N 0.980 115.541 114.554 0.012 0.000 2.884 44 T HA 0.641 4.991 4.350 -0.000 0.000 0.298 44 T C 0.942 175.673 174.700 0.051 0.000 0.998 44 T CA 1.038 63.150 62.100 0.021 0.000 1.124 44 T CB 0.828 69.701 68.868 0.007 0.000 0.931 44 T HN 1.642 nan 8.240 nan 0.000 0.531 45 A N 3.970 126.822 122.820 0.054 0.000 2.445 45 A HA 0.533 4.853 4.320 -0.000 0.000 0.242 45 A C 0.535 178.175 177.584 0.094 0.000 1.075 45 A CA -0.287 51.799 52.037 0.081 0.000 0.777 45 A CB -0.087 18.950 19.000 0.061 0.000 1.013 45 A HN 1.451 nan 8.150 nan 0.000 0.493 46 V N 0.762 120.761 119.914 0.141 0.000 2.667 46 V HA 0.950 5.070 4.120 -0.000 0.000 0.308 46 V C 0.359 176.503 176.094 0.084 0.000 1.048 46 V CA 0.212 62.593 62.300 0.135 0.000 0.928 46 V CB 1.303 33.273 31.823 0.245 0.000 1.004 46 V HN 1.340 nan 8.190 nan 0.000 0.444 47 G N 2.004 110.827 108.800 0.037 0.000 3.175 47 G HA2 0.538 4.498 3.960 -0.000 0.000 0.255 47 G HA3 0.538 4.498 3.960 -0.000 0.000 0.255 47 G C -1.385 173.487 174.900 -0.047 0.000 1.352 47 G CA -0.775 44.327 45.100 0.002 0.000 1.037 47 G HN 0.768 nan 8.290 nan 0.000 0.556 48 D N -0.633 119.734 120.400 -0.055 0.000 2.351 48 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 48 D C -0.257 175.996 176.300 -0.077 0.000 1.137 48 D CA 0.401 54.349 54.000 -0.086 0.000 0.879 48 D CB 1.598 42.357 40.800 -0.068 0.000 1.181 48 D HN 0.084 nan 8.370 nan 0.000 0.448 49 V N 5.275 125.127 119.914 -0.103 0.000 2.407 49 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 49 V C -2.211 173.834 176.094 -0.081 0.000 1.018 49 V CA -1.864 60.383 62.300 -0.087 0.000 0.842 49 V CB 1.708 33.466 31.823 -0.109 0.000 0.996 49 V HN 0.486 nan 8.190 nan 0.000 0.426 50 P HA 0.163 nan 4.420 nan 0.000 0.260 50 P C 1.090 178.378 177.300 -0.020 0.000 1.185 50 P CA 1.532 64.612 63.100 -0.034 0.000 0.763 50 P CB 0.509 32.198 31.700 -0.018 0.000 0.776 51 G N 2.507 111.297 108.800 -0.016 0.000 2.189 51 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 51 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 51 G C 0.599 175.520 174.900 0.035 0.000 0.975 51 G CA 0.436 45.548 45.100 0.020 0.000 0.644 51 G HN 0.497 nan 8.290 nan 0.000 0.537 52 L N -1.782 119.422 121.223 -0.032 0.000 2.600 52 L HA 0.463 4.803 4.340 -0.000 0.000 0.213 52 L C 1.226 178.009 176.870 -0.145 0.000 1.045 52 L CA 0.276 55.085 54.840 -0.051 0.000 0.863 52 L CB 0.550 42.520 42.059 -0.149 0.000 1.189 52 L HN 0.167 nan 8.230 nan 0.000 0.484 53 R N 0.779 121.122 120.500 -0.261 0.000 2.510 53 R HA 0.428 4.768 4.340 -0.000 0.000 0.287 53 R C -1.630 174.440 176.300 -0.383 0.000 1.084 53 R CA -0.258 55.539 56.100 -0.506 0.000 0.934 53 R CB 1.639 31.648 30.300 -0.484 0.000 1.201 53 R HN 0.056 nan 8.270 nan 0.000 0.431 54 Q N 4.436 123.975 119.800 -0.436 0.000 2.305 54 Q HA 0.380 4.720 4.340 -0.000 0.000 0.271 54 Q C -0.556 175.255 176.000 -0.316 0.000 1.046 54 Q CA -0.719 54.916 55.803 -0.281 0.000 0.798 54 Q CB 3.060 31.680 28.738 -0.197 0.000 1.286 54 Q HN 0.585 nan 8.270 nan 0.000 0.435 55 I N 2.833 123.279 120.570 -0.207 0.000 2.213 55 I HA 0.038 4.208 4.170 -0.000 0.000 0.295 55 I C 0.594 176.662 176.117 -0.081 0.000 1.172 55 I CA -0.040 61.173 61.300 -0.144 0.000 1.443 55 I CB -0.270 37.711 38.000 -0.032 0.000 1.491 55 I HN 0.571 nan 8.210 nan 0.000 0.652 56 S N 2.816 118.469 115.700 -0.077 0.000 2.606 56 S HA 0.236 4.706 4.470 -0.000 0.000 0.257 56 S C 0.525 175.120 174.600 -0.009 0.000 1.327 56 S CA -0.923 57.251 58.200 -0.044 0.000 0.984 56 S CB 0.558 63.728 63.200 -0.050 0.000 0.941 56 S HN 0.466 nan 8.310 nan 0.000 0.576 57 S N 1.030 116.726 115.700 -0.006 0.000 2.558 57 S HA 0.267 4.737 4.470 -0.000 0.000 0.288 57 S C 0.033 174.641 174.600 0.013 0.000 1.318 57 S CA 0.140 58.344 58.200 0.006 0.000 1.056 57 S CB -0.102 63.099 63.200 0.003 0.000 0.853 57 S HN 0.855 nan 8.310 nan 0.000 0.505 58 D N 0.505 120.921 120.400 0.026 0.000 1.727 58 D HA -0.099 4.541 4.640 -0.000 0.000 0.219 58 D C 0.926 177.265 176.300 0.065 0.000 1.123 58 D CA 2.014 56.036 54.000 0.037 0.000 1.268 58 D CB -1.514 39.303 40.800 0.028 0.000 1.411 58 D HN 1.137 nan 8.370 nan 0.000 0.681 59 G N 0.491 109.337 108.800 0.077 0.000 2.157 59 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.239 59 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.239 59 G C 0.139 175.184 174.900 0.241 0.000 0.982 59 G CA 0.633 45.817 45.100 0.140 0.000 0.650 59 G HN 0.438 nan 8.290 nan 0.000 0.527 60 K N -0.510 119.968 120.400 0.131 0.000 2.126 60 K HA 0.600 4.920 4.320 -0.000 0.000 0.257 60 K C -0.158 176.355 176.600 -0.145 0.000 1.007 60 K CA -0.802 55.538 56.287 0.088 0.000 0.928 60 K CB 1.380 33.883 32.500 0.005 0.000 1.013 60 K HN 0.116 nan 8.250 nan 0.000 0.473 61 L N 2.634 123.542 121.223 -0.524 0.000 2.264 61 L HA 0.234 4.574 4.340 -0.000 0.000 0.289 61 L C -1.167 175.309 176.870 -0.655 0.000 1.044 61 L CA -0.320 53.962 54.840 -0.930 0.000 0.807 61 L CB 1.290 42.278 42.059 -1.786 0.000 1.192 61 L HN 0.248 nan 8.230 nan 0.000 0.425 62 V N 6.049 125.597 119.914 -0.611 0.000 2.398 62 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 62 V C -0.515 175.201 176.094 -0.630 0.000 1.026 62 V CA -0.335 61.706 62.300 -0.430 0.000 0.868 62 V CB 1.262 32.936 31.823 -0.248 0.000 0.982 62 V HN 0.499 nan 8.190 nan 0.000 0.443 63 F N 5.784 125.614 119.950 -0.199 0.000 2.293 63 F HA 0.469 4.996 4.527 -0.000 0.000 0.370 63 F C -2.140 173.673 175.800 0.022 0.000 1.090 63 F CA -2.495 55.468 58.000 -0.061 0.000 1.133 63 F CB 0.971 39.986 39.000 0.025 0.000 1.360 63 F HN 0.323 nan 8.300 nan 0.000 0.489 64 P HA 0.107 nan 4.420 nan 0.000 0.270 64 P C -2.480 175.023 177.300 0.338 0.000 1.223 64 P CA -1.081 62.120 63.100 0.169 0.000 0.785 64 P CB 0.069 31.835 31.700 0.111 0.000 0.923 65 P HA 0.132 nan 4.420 nan 0.000 0.267 65 P C -0.892 176.566 177.300 0.264 0.000 1.200 65 P CA 0.518 63.742 63.100 0.206 0.000 0.772 65 P CB 0.018 31.763 31.700 0.075 0.000 0.855 66 F N -1.259 118.744 119.950 0.088 0.000 2.668 66 F HA 0.630 5.157 4.527 -0.000 0.000 0.309 66 F C -0.559 175.273 175.800 0.053 0.000 1.117 66 F CA -1.557 56.492 58.000 0.081 0.000 0.951 66 F CB 1.339 40.413 39.000 0.123 0.000 1.323 66 F HN 0.014 nan 8.300 nan 0.000 0.451 67 R N 1.027 121.614 120.500 0.145 0.000 2.459 67 R HA 0.624 4.964 4.340 -0.000 0.000 0.281 67 R C 0.976 177.353 176.300 0.129 0.000 1.050 67 R CA -0.118 56.008 56.100 0.044 0.000 1.055 67 R CB 1.366 31.714 30.300 0.081 0.000 1.045 67 R HN 0.957 nan 8.270 nan 0.000 0.495 68 A N 2.504 125.343 122.820 0.031 0.000 1.927 68 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 68 A C 1.937 179.633 177.584 0.185 0.000 1.185 68 A CA 2.192 54.281 52.037 0.087 0.000 0.639 68 A CB -0.711 18.292 19.000 0.005 0.000 0.820 68 A HN 0.964 nan 8.150 nan 0.000 0.451 69 E N -0.826 119.461 120.200 0.146 0.000 2.204 69 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 69 E C 0.324 177.039 176.600 0.190 0.000 0.990 69 E CA 1.366 57.848 56.400 0.137 0.000 0.821 69 E CB -0.341 29.416 29.700 0.095 0.000 0.750 69 E HN 0.493 nan 8.360 nan 0.000 0.477 70 D N -0.085 120.475 120.400 0.266 0.000 2.340 70 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 70 D C -0.431 176.041 176.300 0.287 0.000 1.081 70 D CA -0.120 54.038 54.000 0.263 0.000 0.842 70 D CB -0.324 40.636 40.800 0.267 0.000 0.934 70 D HN 0.215 nan 8.370 nan 0.000 0.511 71 Y N 1.962 122.412 120.300 0.250 0.000 2.811 71 Y HA -0.025 4.525 4.550 -0.000 0.000 0.334 71 Y C 0.236 176.243 175.900 0.179 0.000 1.247 71 Y CA 0.479 58.693 58.100 0.191 0.000 1.526 71 Y CB 0.345 38.929 38.460 0.207 0.000 1.284 71 Y HN -0.275 nan 8.280 nan 0.000 0.586 72 R N 5.643 125.968 120.500 -0.291 0.000 2.502 72 R HA 0.062 4.402 4.340 -0.000 0.000 0.298 72 R C 0.723 176.739 176.300 -0.472 0.000 1.018 72 R CA -0.545 55.394 56.100 -0.268 0.000 0.899 72 R CB 1.599 31.753 30.300 -0.242 0.000 1.181 72 R HN 0.912 nan 8.270 nan 0.000 0.444 73 Q N 2.532 122.201 119.800 -0.217 0.000 2.112 73 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 73 Q C 1.026 176.953 176.000 -0.122 0.000 0.987 73 Q CA 2.345 58.091 55.803 -0.095 0.000 0.858 73 Q CB 0.275 29.075 28.738 0.104 0.000 0.905 73 Q HN 0.698 nan 8.270 nan 0.000 0.420 74 E N -0.937 119.196 120.200 -0.113 0.000 2.338 74 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 74 E C 1.733 178.265 176.600 -0.113 0.000 1.007 74 E CA 1.218 57.559 56.400 -0.098 0.000 0.849 74 E CB 0.056 29.713 29.700 -0.072 0.000 0.774 74 E HN 0.231 nan 8.360 nan 0.000 0.506 75 V N 0.557 120.346 119.914 -0.210 0.000 2.492 75 V HA -0.086 4.034 4.120 -0.000 0.000 0.241 75 V C 1.485 177.520 176.094 -0.099 0.000 1.041 75 V CA 1.535 63.729 62.300 -0.177 0.000 1.057 75 V CB -0.401 31.106 31.823 -0.527 0.000 0.711 75 V HN 0.315 nan 8.190 nan 0.000 0.468 76 H N -0.320 118.642 119.070 -0.180 0.000 2.563 76 H HA 0.526 5.082 4.556 -0.000 0.000 0.264 76 H C 0.849 176.101 175.328 -0.127 0.000 0.957 76 H CA 0.554 56.452 56.048 -0.250 0.000 1.173 76 H CB 0.371 29.761 29.762 -0.620 0.000 1.420 76 H HN 0.413 nan 8.280 nan 0.000 0.551 77 A N 1.201 124.036 122.820 0.024 0.000 2.893 77 A HA 0.441 4.761 4.320 -0.000 0.000 0.333 77 A C -0.653 176.932 177.584 0.001 0.000 1.152 77 A CA -0.443 51.636 52.037 0.069 0.000 0.782 77 A CB 0.466 19.554 19.000 0.146 0.000 1.108 77 A HN 0.194 nan 8.150 nan 0.000 0.469 78 Q N 0.323 120.103 119.800 -0.034 0.000 2.435 78 Q HA 0.601 4.941 4.340 -0.000 0.000 0.282 78 Q C -1.922 173.926 176.000 -0.253 0.000 1.020 78 Q CA -0.413 55.259 55.803 -0.217 0.000 0.820 78 Q CB 2.322 30.806 28.738 -0.425 0.000 1.436 78 Q HN 0.430 nan 8.270 nan 0.000 0.395 79 V N 4.264 123.976 119.914 -0.338 0.000 2.328 79 V HA 0.488 4.608 4.120 -0.000 0.000 0.278 79 V C -0.857 175.062 176.094 -0.292 0.000 1.021 79 V CA -0.485 61.633 62.300 -0.304 0.000 0.838 79 V CB 0.244 31.846 31.823 -0.369 0.000 0.999 79 V HN 0.688 nan 8.190 nan 0.000 0.447 80 Y N 2.532 122.835 120.300 0.005 0.000 2.519 80 Y HA 0.848 5.398 4.550 0.000 0.000 0.324 80 Y C 0.510 176.490 175.900 0.133 0.000 1.214 80 Y CA -0.469 57.702 58.100 0.119 0.000 1.260 80 Y CB 1.801 40.392 38.460 0.219 0.000 1.311 80 Y HN 0.712 nan 8.280 nan 0.000 0.505 81 A N -0.102 122.948 122.820 0.385 0.000 2.606 81 A HA 0.570 4.890 4.320 -0.000 0.000 0.293 81 A C -1.818 175.875 177.584 0.182 0.000 1.082 81 A CA -0.745 51.434 52.037 0.236 0.000 0.685 81 A CB 0.909 19.986 19.000 0.128 0.000 1.284 81 A HN 0.840 nan 8.150 nan 0.000 0.408 82 c N 1.621 120.165 118.600 -0.092 0.000 2.295 82 c HA 0.751 5.321 4.570 -0.000 0.000 0.331 82 c C -0.479 173.590 174.090 -0.034 0.000 1.280 82 c CA -0.456 55.638 56.329 -0.391 0.000 1.746 82 c CB -0.435 41.668 42.510 -0.678 0.000 2.328 82 c HN 0.952 nan 8.230 nan 0.000 0.521 83 L N 6.696 127.885 121.223 -0.056 0.000 2.287 83 L HA 0.780 5.120 4.340 -0.000 0.000 0.287 83 L C -0.008 176.848 176.870 -0.024 0.000 1.022 83 L CA 0.124 54.985 54.840 0.033 0.000 0.814 83 L CB 1.199 43.267 42.059 0.014 0.000 1.217 83 L HN 0.849 nan 8.230 nan 0.000 0.420 84 A N 5.852 128.645 122.820 -0.044 0.000 2.331 84 A HA 0.895 5.215 4.320 -0.000 0.000 0.320 84 A C -0.611 176.891 177.584 -0.136 0.000 1.138 84 A CA -0.684 51.260 52.037 -0.156 0.000 0.790 84 A CB 0.904 19.673 19.000 -0.385 0.000 1.206 84 A HN 0.794 nan 8.150 nan 0.000 0.470 85 R N 1.954 122.398 120.500 -0.093 0.000 2.566 85 R HA 0.478 4.818 4.340 -0.000 0.000 0.271 85 R C -1.360 174.916 176.300 -0.040 0.000 1.071 85 R CA -0.354 55.711 56.100 -0.059 0.000 0.915 85 R CB 1.297 31.570 30.300 -0.045 0.000 1.228 85 R HN 0.983 nan 8.270 nan 0.000 0.449 86 N N 1.309 119.997 118.700 -0.020 0.000 3.157 86 N HA 0.060 4.800 4.740 -0.000 0.000 0.291 86 N C 0.231 175.700 175.510 -0.068 0.000 1.515 86 N CA -0.624 52.416 53.050 -0.017 0.000 0.807 86 N CB 0.478 38.992 38.487 0.045 0.000 1.672 86 N HN 0.677 nan 8.380 nan 0.000 0.592 87 Q N -0.755 118.936 119.800 -0.180 0.000 2.197 87 Q HA -0.140 4.200 4.340 -0.000 0.000 0.207 87 Q C 0.603 176.362 176.000 -0.401 0.000 0.984 87 Q CA 1.657 57.259 55.803 -0.336 0.000 0.869 87 Q CB -0.707 27.738 28.738 -0.489 0.000 0.906 87 Q HN 0.545 nan 8.270 nan 0.000 0.426 88 F N 1.107 121.044 119.950 -0.021 0.000 2.293 88 F HA 0.180 4.707 4.527 0.000 0.000 0.300 88 F C 1.556 177.338 175.800 -0.030 0.000 1.086 88 F CA 1.072 59.062 58.000 -0.018 0.000 1.375 88 F CB -0.109 38.883 39.000 -0.013 0.000 1.045 88 F HN 0.386 nan 8.300 nan 0.000 0.516 89 G N -1.312 107.536 108.800 0.080 0.000 2.350 89 G HA2 0.318 4.278 3.960 -0.000 0.000 0.282 89 G HA3 0.318 4.278 3.960 -0.000 0.000 0.282 89 G C -1.401 173.494 174.900 -0.008 0.000 1.314 89 G CA -0.751 44.358 45.100 0.015 0.000 0.915 89 G HN -0.037 nan 8.290 nan 0.000 0.499 90 S N -0.562 115.120 115.700 -0.031 0.000 2.548 90 S HA 0.829 5.299 4.470 -0.000 0.000 0.286 90 S C -0.249 174.330 174.600 -0.035 0.000 1.098 90 S CA -0.313 57.864 58.200 -0.039 0.000 0.930 90 S CB 1.492 64.677 63.200 -0.025 0.000 1.070 90 S HN 1.305 nan 8.310 nan 0.000 0.480 91 I N -0.677 119.863 120.570 -0.051 0.000 2.865 91 I HA 0.696 4.866 4.170 -0.000 0.000 0.302 91 I C -1.500 174.716 176.117 0.164 0.000 1.140 91 I CA -1.133 60.178 61.300 0.017 0.000 1.021 91 I CB 1.619 39.553 38.000 -0.111 0.000 1.233 91 I HN 0.517 nan 8.210 nan 0.000 0.427 92 I N 3.037 123.812 120.570 0.342 0.000 2.603 92 I HA 0.391 4.561 4.170 -0.000 0.000 0.300 92 I C 0.614 177.017 176.117 0.477 0.000 1.017 92 I CA -0.608 60.928 61.300 0.393 0.000 1.098 92 I CB 2.412 40.569 38.000 0.262 0.000 1.279 92 I HN 0.876 nan 8.210 nan 0.000 0.437 93 S N 4.898 120.696 115.700 0.162 0.000 2.634 93 S HA 0.396 4.866 4.470 -0.000 0.000 0.261 93 S C 0.221 174.847 174.600 0.044 0.000 1.271 93 S CA -0.800 57.233 58.200 -0.279 0.000 0.985 93 S CB 0.742 63.587 63.200 -0.592 0.000 0.968 93 S HN 0.723 nan 8.310 nan 0.000 0.568 94 R N 0.336 120.798 120.500 -0.064 0.000 2.811 94 R HA 0.148 4.488 4.340 -0.000 0.000 0.265 94 R C -1.102 175.263 176.300 0.109 0.000 1.026 94 R CA -0.278 55.876 56.100 0.089 0.000 1.142 94 R CB -0.398 29.899 30.300 -0.005 0.000 1.027 94 R HN 0.535 nan 8.270 nan 0.000 0.465 95 D N 0.894 121.375 120.400 0.135 0.000 2.443 95 D HA 0.122 4.762 4.640 -0.000 0.000 0.239 95 D C -0.567 175.774 176.300 0.067 0.000 1.136 95 D CA -0.005 54.027 54.000 0.053 0.000 0.879 95 D CB 1.086 41.881 40.800 -0.008 0.000 1.195 95 D HN 0.287 nan 8.370 nan 0.000 0.443 96 V N 2.991 122.937 119.914 0.053 0.000 2.325 96 V HA 0.117 4.237 4.120 -0.000 0.000 0.280 96 V C -0.544 175.606 176.094 0.093 0.000 1.016 96 V CA -0.743 61.643 62.300 0.144 0.000 0.818 96 V CB 0.682 32.651 31.823 0.243 0.000 1.019 96 V HN 0.453 nan 8.190 nan 0.000 0.434 97 H N 2.631 121.782 119.070 0.135 0.000 2.864 97 H HA 0.436 4.992 4.556 -0.000 0.000 0.281 97 H C -0.116 175.291 175.328 0.131 0.000 1.093 97 H CA -0.073 56.042 56.048 0.113 0.000 1.453 97 H CB 1.155 30.963 29.762 0.077 0.000 1.462 97 H HN 0.429 nan 8.280 nan 0.000 0.480 98 V N 4.941 124.986 119.914 0.219 0.000 2.407 98 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 98 V C 0.276 176.429 176.094 0.100 0.000 1.037 98 V CA -0.570 61.826 62.300 0.160 0.000 0.900 98 V CB 1.179 33.063 31.823 0.103 0.000 0.983 98 V HN 0.736 nan 8.190 nan 0.000 0.459 99 R N 4.124 124.647 120.500 0.039 0.000 2.576 99 R HA 0.629 4.969 4.340 -0.000 0.000 0.283 99 R C -0.452 175.608 176.300 -0.400 0.000 1.493 99 R CA -0.340 55.737 56.100 -0.039 0.000 1.170 99 R CB 1.010 31.376 30.300 0.110 0.000 1.189 99 R HN 0.801 nan 8.270 nan 0.000 0.542 100 A N 3.482 125.972 122.820 -0.550 0.000 2.354 100 A HA 0.465 4.785 4.320 -0.000 0.000 0.281 100 A C -0.462 176.967 177.584 -0.259 0.000 1.174 100 A CA -0.362 51.136 52.037 -0.898 0.000 0.828 100 A CB 0.941 19.571 19.000 -0.617 0.000 1.099 100 A HN 0.403 nan 8.150 nan 0.000 0.516 101 V N 4.399 124.116 119.914 -0.328 0.000 2.409 101 V HA 0.220 4.340 4.120 -0.000 0.000 0.291 101 V C 0.142 176.114 176.094 -0.203 0.000 1.020 101 V CA -0.683 61.487 62.300 -0.216 0.000 0.848 101 V CB 1.495 33.088 31.823 -0.382 0.000 0.990 101 V HN 0.639 nan 8.190 nan 0.000 0.430 102 V N 4.405 124.224 119.914 -0.158 0.000 2.529 102 V HA 0.272 4.392 4.120 -0.000 0.000 0.292 102 V C 1.109 177.100 176.094 -0.171 0.000 1.028 102 V CA -0.071 62.118 62.300 -0.185 0.000 1.074 102 V CB 0.994 32.729 31.823 -0.145 0.000 0.958 102 V HN 1.041 nan 8.190 nan 0.000 0.481 103 A N 5.491 128.197 122.820 -0.189 0.000 2.566 103 A HA 0.332 4.652 4.320 -0.000 0.000 0.245 103 A C 0.153 177.676 177.584 -0.102 0.000 1.056 103 A CA 0.391 52.323 52.037 -0.175 0.000 0.757 103 A CB -0.104 18.799 19.000 -0.161 0.000 0.979 103 A HN 0.926 nan 8.150 nan 0.000 0.508 104 Q N 2.014 121.773 119.800 -0.067 0.000 2.320 104 Q HA 0.380 4.720 4.340 -0.000 0.000 0.272 104 Q C -1.502 174.562 176.000 0.107 0.000 1.023 104 Q CA -0.783 55.040 55.803 0.034 0.000 0.855 104 Q CB 1.360 30.129 28.738 0.051 0.000 1.367 104 Q HN 0.783 nan 8.270 nan 0.000 0.406 105 Y N 4.039 124.352 120.300 0.021 0.000 2.712 105 Y HA 0.174 4.724 4.550 0.000 0.000 0.333 105 Y C -1.266 174.701 175.900 0.112 0.000 1.225 105 Y CA 0.811 58.918 58.100 0.012 0.000 1.499 105 Y CB 0.278 38.724 38.460 -0.022 0.000 1.288 105 Y HN 0.556 nan 8.280 nan 0.000 0.575 106 Y N 3.139 123.027 120.300 -0.688 0.000 2.581 106 Y HA 0.647 5.197 4.550 -0.000 0.000 0.345 106 Y C -1.645 173.781 175.900 -0.789 0.000 1.036 106 Y CA -1.427 56.375 58.100 -0.496 0.000 1.042 106 Y CB 1.263 39.613 38.460 -0.184 0.000 1.289 106 Y HN 0.621 nan 8.280 nan 0.000 0.471 107 E N 2.165 122.105 120.200 -0.434 0.000 2.293 107 E HA 0.820 5.170 4.350 -0.000 0.000 0.270 107 E C -1.627 174.970 176.600 -0.005 0.000 0.879 107 E CA -1.404 54.794 56.400 -0.336 0.000 0.756 107 E CB 2.429 32.024 29.700 -0.174 0.000 1.208 107 E HN 0.990 nan 8.360 nan 0.000 0.428 108 A N 2.732 125.549 122.820 -0.006 0.000 2.295 108 A HA 0.533 4.853 4.320 -0.000 0.000 0.318 108 A C -0.781 176.806 177.584 0.006 0.000 1.134 108 A CA -0.628 51.430 52.037 0.035 0.000 0.827 108 A CB 0.882 19.908 19.000 0.043 0.000 1.136 108 A HN 0.707 nan 8.150 nan 0.000 0.493 109 D N -0.218 120.196 120.400 0.024 0.000 2.490 109 D HA 0.574 5.214 4.640 -0.000 0.000 0.232 109 D C -1.328 175.015 176.300 0.072 0.000 1.053 109 D CA -0.090 53.936 54.000 0.042 0.000 0.914 109 D CB 2.211 43.041 40.800 0.049 0.000 1.431 109 D HN 0.192 nan 8.370 nan 0.000 0.483 110 V N 2.451 122.424 119.914 0.098 0.000 2.482 110 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 110 V C -0.136 176.032 176.094 0.123 0.000 1.026 110 V CA -0.905 61.492 62.300 0.162 0.000 0.856 110 V CB 1.686 33.669 31.823 0.267 0.000 1.001 110 V HN 0.388 nan 8.190 nan 0.000 0.424 111 N N 2.414 121.177 118.700 0.104 0.000 2.530 111 N HA 0.498 5.238 4.740 -0.000 0.000 0.283 111 N C -0.219 175.324 175.510 0.056 0.000 1.238 111 N CA -0.793 52.303 53.050 0.076 0.000 0.971 111 N CB 1.071 39.600 38.487 0.070 0.000 1.195 111 N HN 0.526 nan 8.380 nan 0.000 0.583 112 K N 0.572 120.990 120.400 0.029 0.000 2.355 112 K HA 0.082 4.402 4.320 -0.000 0.000 0.270 112 K C -0.285 176.281 176.600 -0.057 0.000 1.003 112 K CA 0.225 56.485 56.287 -0.046 0.000 0.957 112 K CB 0.361 32.810 32.500 -0.085 0.000 0.939 112 K HN 0.368 nan 8.250 nan 0.000 0.482 113 E N 2.257 122.380 120.200 -0.130 0.000 2.185 113 E HA 0.148 4.498 4.350 -0.000 0.000 0.261 113 E C -1.396 175.115 176.600 -0.148 0.000 0.879 113 E CA -0.503 55.850 56.400 -0.078 0.000 0.756 113 E CB 0.582 30.229 29.700 -0.088 0.000 1.152 113 E HN 0.435 nan 8.360 nan 0.000 0.416 114 H N 3.242 122.302 119.070 -0.016 0.000 2.517 114 H HA 0.483 5.039 4.556 0.000 0.000 0.317 114 H C -0.201 175.118 175.328 -0.015 0.000 1.080 114 H CA -0.548 55.492 56.048 -0.015 0.000 1.301 114 H CB 1.100 30.857 29.762 -0.008 0.000 1.425 114 H HN 0.375 nan 8.280 nan 0.000 0.471 115 V N 1.537 121.492 119.914 0.069 0.000 3.007 115 V HA 0.502 4.622 4.120 -0.000 0.000 0.311 115 V C -0.135 175.983 176.094 0.039 0.000 1.120 115 V CA -1.149 61.173 62.300 0.038 0.000 0.980 115 V CB 2.128 33.945 31.823 -0.010 0.000 1.033 115 V HN 0.525 nan 8.190 nan 0.000 0.429 116 I N 3.294 123.892 120.570 0.047 0.000 2.395 116 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 116 I C 0.616 176.761 176.117 0.048 0.000 1.023 116 I CA -0.602 60.726 61.300 0.046 0.000 1.350 116 I CB 1.289 39.339 38.000 0.083 0.000 1.409 116 I HN 0.930 nan 8.210 nan 0.000 0.507 117 R N 5.700 126.212 120.500 0.021 0.000 2.537 117 R HA 0.246 4.586 4.340 -0.000 0.000 0.281 117 R C 0.630 176.982 176.300 0.086 0.000 0.988 117 R CA 0.090 56.207 56.100 0.029 0.000 1.077 117 R CB -0.593 29.715 30.300 0.013 0.000 0.932 117 R HN 0.943 nan 8.270 nan 0.000 0.409 118 G N 1.734 110.576 108.800 0.071 0.000 2.232 118 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 118 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 118 G C -0.130 174.814 174.900 0.074 0.000 0.996 118 G CA 0.043 45.197 45.100 0.090 0.000 0.626 118 G HN 0.730 nan 8.290 nan 0.000 0.509 119 N N 0.588 119.331 118.700 0.071 0.000 2.408 119 N HA 0.470 5.210 4.740 -0.000 0.000 0.260 119 N C 0.113 175.624 175.510 0.002 0.000 1.242 119 N CA 0.091 53.180 53.050 0.066 0.000 0.959 119 N CB 0.861 39.395 38.487 0.078 0.000 1.201 119 N HN 0.202 nan 8.380 nan 0.000 0.511 120 S N -0.075 115.621 115.700 -0.007 0.000 2.592 120 S HA 0.449 4.919 4.470 -0.000 0.000 0.271 120 S C -0.137 174.351 174.600 -0.186 0.000 1.326 120 S CA -0.661 57.444 58.200 -0.158 0.000 1.024 120 S CB 1.026 64.130 63.200 -0.159 0.000 0.921 120 S HN 0.631 nan 8.310 nan 0.000 0.527 121 A N 1.822 124.450 122.820 -0.321 0.000 2.413 121 A HA 0.779 5.099 4.320 -0.000 0.000 0.307 121 A C -1.250 176.111 177.584 -0.371 0.000 1.087 121 A CA -0.629 51.246 52.037 -0.270 0.000 0.750 121 A CB 1.265 20.122 19.000 -0.238 0.000 1.296 121 A HN 0.589 nan 8.150 nan 0.000 0.423 122 V N 3.257 123.020 119.914 -0.252 0.000 2.483 122 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 122 V C -0.839 175.112 176.094 -0.237 0.000 1.027 122 V CA -0.468 61.692 62.300 -0.234 0.000 0.855 122 V CB 1.380 33.141 31.823 -0.105 0.000 0.995 122 V HN 0.701 nan 8.190 nan 0.000 0.424 123 I N 5.250 125.593 120.570 -0.378 0.000 2.331 123 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 123 I C 0.202 176.173 176.117 -0.244 0.000 0.998 123 I CA -0.526 60.536 61.300 -0.397 0.000 1.267 123 I CB 1.489 39.028 38.000 -0.769 0.000 1.386 123 I HN 0.575 nan 8.210 nan 0.000 0.476 124 K N 4.604 125.021 120.400 0.028 0.000 2.203 124 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 124 K C -0.916 175.908 176.600 0.373 0.000 0.944 124 K CA -0.540 55.865 56.287 0.198 0.000 0.829 124 K CB 2.702 35.265 32.500 0.105 0.000 1.125 124 K HN 0.592 nan 8.250 nan 0.000 0.430 125 C N 4.466 123.994 119.300 0.379 0.000 2.239 125 C HA 0.408 4.868 4.460 -0.000 0.000 0.325 125 C C -0.065 174.977 174.990 0.087 0.000 1.231 125 C CA -0.725 58.403 59.018 0.183 0.000 1.652 125 C CB -1.369 26.373 27.740 0.003 0.000 2.284 125 C HN 0.659 nan 8.230 nan 0.000 0.499 126 L N 7.644 128.907 121.223 0.066 0.000 2.278 126 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 126 L C -0.050 176.817 176.870 -0.006 0.000 1.072 126 L CA 0.047 54.905 54.840 0.030 0.000 0.819 126 L CB 0.637 42.719 42.059 0.038 0.000 1.176 126 L HN 0.578 nan 8.230 nan 0.000 0.435 127 I N 5.113 125.655 120.570 -0.046 0.000 2.378 127 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 127 I C -1.921 174.088 176.117 -0.179 0.000 0.992 127 I CA -1.964 59.278 61.300 -0.098 0.000 1.154 127 I CB 1.773 39.694 38.000 -0.131 0.000 1.315 127 I HN 0.359 nan 8.210 nan 0.000 0.448 128 P HA -0.026 nan 4.420 nan 0.000 0.265 128 P C 0.768 177.748 177.300 -0.535 0.000 1.187 128 P CA 0.067 62.872 63.100 -0.490 0.000 0.766 128 P CB 0.577 31.702 31.700 -0.958 0.000 0.820 129 S N 2.101 117.591 115.700 -0.351 0.000 2.419 129 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 129 S C 1.449 175.962 174.600 -0.146 0.000 1.016 129 S CA 1.039 59.141 58.200 -0.164 0.000 0.974 129 S CB -1.266 61.926 63.200 -0.012 0.000 0.786 129 S HN 0.545 nan 8.310 nan 0.000 0.492 130 F N 1.668 121.599 119.950 -0.032 0.000 2.811 130 F HA 0.428 4.955 4.527 0.000 0.000 0.301 130 F C 1.617 177.413 175.800 -0.006 0.000 1.151 130 F CA 0.060 58.050 58.000 -0.017 0.000 1.412 130 F CB -0.378 38.630 39.000 0.014 0.000 1.113 130 F HN 0.216 nan 8.300 nan 0.000 0.579 131 V N -2.838 116.917 119.914 -0.264 0.000 3.502 131 V HA 0.564 4.684 4.120 -0.000 0.000 0.288 131 V C 1.891 177.802 176.094 -0.305 0.000 1.461 131 V CA 0.413 62.621 62.300 -0.154 0.000 1.029 131 V CB -0.154 31.532 31.823 -0.229 0.000 0.843 131 V HN 0.154 nan 8.190 nan 0.000 0.438 132 A N 0.677 123.297 122.820 -0.334 0.000 2.067 132 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 132 A C 1.694 179.047 177.584 -0.384 0.000 1.158 132 A CA 1.846 53.692 52.037 -0.319 0.000 0.661 132 A CB -0.638 18.222 19.000 -0.234 0.000 0.801 132 A HN 0.535 nan 8.150 nan 0.000 0.452 133 D N -0.884 119.174 120.400 -0.570 0.000 2.218 133 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 133 D C 0.738 176.548 176.300 -0.816 0.000 0.976 133 D CA 1.168 54.706 54.000 -0.771 0.000 0.853 133 D CB -0.205 39.935 40.800 -1.100 0.000 0.939 133 D HN 0.568 nan 8.370 nan 0.000 0.481 134 F N -0.697 119.064 119.950 -0.315 0.000 2.706 134 F HA 0.221 4.748 4.527 -0.000 0.000 0.308 134 F C 0.450 175.912 175.800 -0.564 0.000 1.095 134 F CA -0.314 57.395 58.000 -0.485 0.000 1.244 134 F CB 0.444 38.970 39.000 -0.791 0.000 1.063 134 F HN -0.335 nan 8.300 nan 0.000 0.582 135 V N 2.496 122.211 119.914 -0.332 0.000 2.495 135 V HA 0.388 4.508 4.120 -0.000 0.000 0.298 135 V C -0.417 175.575 176.094 -0.170 0.000 1.031 135 V CA -0.892 61.233 62.300 -0.292 0.000 0.871 135 V CB 1.836 33.382 31.823 -0.462 0.000 0.988 135 V HN 0.167 nan 8.190 nan 0.000 0.432 136 E N 3.982 124.128 120.200 -0.091 0.000 2.266 136 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 136 E C -1.367 175.213 176.600 -0.033 0.000 0.879 136 E CA -0.842 55.529 56.400 -0.049 0.000 0.762 136 E CB 2.507 32.193 29.700 -0.023 0.000 1.199 136 E HN 0.256 nan 8.360 nan 0.000 0.422 137 V N 2.994 122.887 119.914 -0.034 0.000 2.555 137 V HA -0.018 4.102 4.120 -0.000 0.000 0.286 137 V C 0.984 177.061 176.094 -0.027 0.000 1.044 137 V CA -0.010 62.247 62.300 -0.072 0.000 1.026 137 V CB 1.241 33.027 31.823 -0.062 0.000 0.981 137 V HN 0.701 nan 8.190 nan 0.000 0.480 138 V N 3.652 123.542 119.914 -0.041 0.000 2.672 138 V HA 0.152 4.272 4.120 -0.000 0.000 0.242 138 V C 0.684 176.794 176.094 0.027 0.000 1.059 138 V CA 1.412 63.735 62.300 0.038 0.000 1.081 138 V CB 0.788 32.653 31.823 0.069 0.000 0.752 138 V HN 1.013 nan 8.190 nan 0.000 0.472 139 S N -3.005 112.616 115.700 -0.131 0.000 2.611 139 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 139 S C -1.977 172.312 174.600 -0.519 0.000 1.131 139 S CA -0.963 57.053 58.200 -0.306 0.000 0.826 139 S CB 1.004 63.904 63.200 -0.499 0.000 1.095 139 S HN 0.179 nan 8.310 nan 0.000 0.461 140 W N 0.089 121.020 121.300 -0.614 0.000 2.761 140 W HA 0.723 5.383 4.660 -0.000 0.000 0.340 140 W C -0.545 175.415 176.519 -0.933 0.000 1.072 140 W CA -0.162 56.916 57.345 -0.444 0.000 1.215 140 W CB 1.866 31.270 29.460 -0.093 0.000 1.420 140 W HN 0.855 nan 8.180 nan 0.000 0.519 141 H N -0.291 118.875 119.070 0.159 0.000 2.894 141 H HA 0.510 5.066 4.556 -0.000 0.000 0.367 141 H C 0.061 175.384 175.328 -0.009 0.000 1.144 141 H CA -0.863 55.154 56.048 -0.051 0.000 1.180 141 H CB 2.012 31.715 29.762 -0.098 0.000 1.758 141 H HN 0.269 nan 8.280 nan 0.000 0.541 142 T N -1.891 112.616 114.554 -0.078 0.000 2.948 142 T HA 0.123 4.473 4.350 -0.000 0.000 0.285 142 T C 0.839 175.456 174.700 -0.138 0.000 1.019 142 T CA -0.674 61.304 62.100 -0.203 0.000 1.013 142 T CB 1.262 69.926 68.868 -0.340 0.000 1.117 142 T HN 0.742 nan 8.240 nan 0.000 0.533 143 D N -0.291 120.016 120.400 -0.156 0.000 2.269 143 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 143 D C 1.039 177.288 176.300 -0.086 0.000 0.963 143 D CA 0.551 54.494 54.000 -0.095 0.000 0.864 143 D CB -0.012 40.740 40.800 -0.080 0.000 0.936 143 D HN 0.535 nan 8.370 nan 0.000 0.505 144 E N 0.592 120.726 120.200 -0.109 0.000 2.445 144 E HA 0.023 4.373 4.350 -0.000 0.000 0.189 144 E C -0.285 176.259 176.600 -0.093 0.000 1.069 144 E CA -0.049 56.301 56.400 -0.085 0.000 0.871 144 E CB -0.406 29.246 29.700 -0.080 0.000 0.991 144 E HN 0.197 nan 8.360 nan 0.000 0.481 145 E N 0.510 120.648 120.200 -0.102 0.000 2.513 145 E HA -0.188 4.162 4.350 -0.000 0.000 0.257 145 E C -0.965 175.547 176.600 -0.147 0.000 1.098 145 E CA 0.352 56.695 56.400 -0.096 0.000 0.752 145 E CB -0.527 29.137 29.700 -0.060 0.000 1.324 145 E HN 0.187 nan 8.360 nan 0.000 0.403 146 E N 0.467 120.512 120.200 -0.258 0.000 2.227 146 E HA 0.280 4.630 4.350 -0.000 0.000 0.282 146 E C -0.377 175.808 176.600 -0.691 0.000 1.015 146 E CA -0.346 55.761 56.400 -0.489 0.000 0.823 146 E CB 0.937 30.265 29.700 -0.621 0.000 1.081 146 E HN 0.240 nan 8.360 nan 0.000 0.396 147 N N 2.230 120.521 118.700 -0.682 0.000 2.372 147 N HA 0.306 5.046 4.740 -0.000 0.000 0.285 147 N C -1.337 173.607 175.510 -0.943 0.000 1.008 147 N CA -0.492 52.163 53.050 -0.658 0.000 0.880 147 N CB 0.950 39.375 38.487 -0.104 0.000 1.239 147 N HN 0.264 nan 8.380 nan 0.000 0.484 148 Y N 1.722 121.587 120.300 -0.725 0.000 2.350 148 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 148 Y C -0.751 174.817 175.900 -0.552 0.000 0.961 148 Y CA -0.868 56.840 58.100 -0.653 0.000 1.100 148 Y CB 0.686 38.861 38.460 -0.475 0.000 1.179 148 Y HN 0.385 nan 8.280 nan 0.000 0.454 149 F N 3.159 123.317 119.950 0.347 0.000 2.507 149 F HA 0.657 5.184 4.527 0.000 0.000 0.327 149 F C -2.121 173.865 175.800 0.310 0.000 1.068 149 F CA -2.832 55.343 58.000 0.292 0.000 0.965 149 F CB 1.052 40.194 39.000 0.237 0.000 1.192 149 F HN 0.296 nan 8.300 nan 0.000 0.476 150 P HA 0.296 nan 4.420 nan 0.000 0.265 150 P C 0.362 177.784 177.300 0.204 0.000 1.187 150 P CA 0.665 63.910 63.100 0.242 0.000 0.766 150 P CB 0.629 32.436 31.700 0.178 0.000 0.820 151 G N 0.532 109.407 108.800 0.125 0.000 1.732 151 G HA2 0.267 4.227 3.960 -0.000 0.000 0.054 151 G HA3 0.267 4.227 3.960 -0.000 0.000 0.054 151 G C -0.845 174.062 174.900 0.011 0.000 0.951 151 G CA 0.187 45.320 45.100 0.056 0.000 1.146 151 G HN 0.749 nan 8.290 nan 0.000 0.353 152 A N -0.004 122.789 122.820 -0.044 0.000 2.313 152 A HA 0.813 5.133 4.320 -0.000 0.000 0.323 152 A C -0.108 177.405 177.584 -0.118 0.000 1.133 152 A CA 0.329 52.310 52.037 -0.094 0.000 0.847 152 A CB 1.359 20.278 19.000 -0.135 0.000 1.308 152 A HN 0.764 nan 8.150 nan 0.000 0.475 153 E N -0.201 119.954 120.200 -0.074 0.000 2.354 153 E HA 0.351 4.701 4.350 -0.000 0.000 0.269 153 E C -1.513 175.082 176.600 -0.009 0.000 1.036 153 E CA -0.049 56.356 56.400 0.009 0.000 0.876 153 E CB 0.368 30.070 29.700 0.002 0.000 1.009 153 E HN 0.488 nan 8.360 nan 0.000 0.416 154 Y N 2.622 122.989 120.300 0.110 0.000 2.320 154 Y HA 0.139 4.689 4.550 0.000 0.000 0.334 154 Y C 0.144 176.156 175.900 0.187 0.000 1.055 154 Y CA -0.605 57.609 58.100 0.190 0.000 1.143 154 Y CB 1.199 39.853 38.460 0.323 0.000 1.193 154 Y HN 0.628 nan 8.280 nan 0.000 0.477 155 D N 1.992 122.564 120.400 0.286 0.000 2.945 155 D HA -0.182 4.458 4.640 -0.000 0.000 0.225 155 D C 1.252 177.615 176.300 0.105 0.000 1.158 155 D CA 1.434 55.561 54.000 0.212 0.000 0.805 155 D CB -1.207 39.777 40.800 0.307 0.000 1.098 155 D HN 1.119 nan 8.370 nan 0.000 0.426 156 G N 0.353 109.193 108.800 0.066 0.000 2.296 156 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.282 156 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.282 156 G C 0.843 175.713 174.900 -0.049 0.000 1.014 156 G CA 1.644 46.750 45.100 0.009 0.000 0.812 156 G HN 0.629 nan 8.290 nan 0.000 0.508 157 K N -2.056 118.283 120.400 -0.102 0.000 2.665 157 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 157 K C -0.258 176.034 176.600 -0.513 0.000 1.463 157 K CA -0.213 55.853 56.287 -0.368 0.000 1.107 157 K CB 0.690 32.827 32.500 -0.604 0.000 1.584 157 K HN 0.238 nan 8.250 nan 0.000 0.558 158 Y N 1.230 121.480 120.300 -0.084 0.000 2.352 158 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 158 Y C -0.847 174.988 175.900 -0.109 0.000 0.992 158 Y CA -1.131 56.808 58.100 -0.268 0.000 1.100 158 Y CB 1.877 39.863 38.460 -0.790 0.000 1.192 158 Y HN -0.034 nan 8.280 nan 0.000 0.458 159 L N 3.464 124.703 121.223 0.026 0.000 2.470 159 L HA 0.632 4.972 4.340 -0.000 0.000 0.268 159 L C -1.603 175.286 176.870 0.032 0.000 0.964 159 L CA -0.695 54.189 54.840 0.073 0.000 0.839 159 L CB 1.855 43.923 42.059 0.015 0.000 1.276 159 L HN 0.413 nan 8.230 nan 0.000 0.403 160 V N 6.225 126.203 119.914 0.108 0.000 2.405 160 V HA 0.284 4.404 4.120 -0.000 0.000 0.264 160 V C 0.619 176.770 176.094 0.096 0.000 1.048 160 V CA -0.327 62.047 62.300 0.122 0.000 0.966 160 V CB 0.643 32.619 31.823 0.254 0.000 1.015 160 V HN 0.636 nan 8.190 nan 0.000 0.477 161 L N 7.055 128.313 121.223 0.058 0.000 2.464 161 L HA 0.226 4.566 4.340 -0.000 0.000 0.264 161 L C -1.066 175.829 176.870 0.043 0.000 1.199 161 L CA -1.412 53.439 54.840 0.019 0.000 0.818 161 L CB 0.268 42.320 42.059 -0.011 0.000 1.102 161 L HN 0.377 nan 8.230 nan 0.000 0.473 162 P HA -0.168 nan 4.420 nan 0.000 0.217 162 P C 1.221 178.537 177.300 0.026 0.000 1.148 162 P CA 1.291 64.400 63.100 0.016 0.000 0.828 162 P CB 0.142 31.833 31.700 -0.015 0.000 0.783 163 S N -2.804 112.906 115.700 0.017 0.000 2.603 163 S HA 0.300 4.770 4.470 -0.000 0.000 0.220 163 S C 1.638 176.273 174.600 0.059 0.000 0.967 163 S CA 0.520 58.734 58.200 0.023 0.000 0.920 163 S CB -0.688 62.514 63.200 0.003 0.000 0.773 163 S HN 0.307 nan 8.310 nan 0.000 0.529 164 G N 0.416 109.276 108.800 0.100 0.000 2.218 164 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 164 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 164 G C -0.253 174.845 174.900 0.329 0.000 0.994 164 G CA -0.253 44.957 45.100 0.182 0.000 0.637 164 G HN 0.536 nan 8.290 nan 0.000 0.505 165 E N -0.092 120.225 120.200 0.194 0.000 2.392 165 E HA 0.593 4.943 4.350 -0.000 0.000 0.259 165 E C 0.065 176.611 176.600 -0.090 0.000 1.108 165 E CA -0.561 55.908 56.400 0.117 0.000 0.916 165 E CB 1.314 31.025 29.700 0.018 0.000 0.989 165 E HN 0.313 nan 8.360 nan 0.000 0.432 166 L N 2.953 123.829 121.223 -0.579 0.000 2.257 166 L HA 0.174 4.514 4.340 -0.000 0.000 0.290 166 L C -0.824 175.778 176.870 -0.447 0.000 1.044 166 L CA -0.144 54.251 54.840 -0.741 0.000 0.810 166 L CB 0.425 41.604 42.059 -1.466 0.000 1.193 166 L HN 0.509 nan 8.230 nan 0.000 0.425 167 H N 6.570 125.441 119.070 -0.331 0.000 2.527 167 H HA 0.430 4.986 4.556 0.000 0.000 0.321 167 H C -1.147 174.018 175.328 -0.272 0.000 1.087 167 H CA -0.384 55.508 56.048 -0.259 0.000 1.337 167 H CB 1.027 30.679 29.762 -0.185 0.000 1.440 167 H HN 0.634 nan 8.280 nan 0.000 0.490 168 I N 5.907 126.078 120.570 -0.664 0.000 2.447 168 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 168 I C 0.144 175.953 176.117 -0.512 0.000 1.023 168 I CA -0.719 60.281 61.300 -0.501 0.000 1.083 168 I CB 1.807 39.574 38.000 -0.388 0.000 1.245 168 I HN 0.399 nan 8.210 nan 0.000 0.434 169 R N 3.944 124.239 120.500 -0.342 0.000 2.539 169 R HA 0.289 4.629 4.340 -0.000 0.000 0.275 169 R C -0.320 175.877 176.300 -0.170 0.000 1.077 169 R CA -0.546 55.437 56.100 -0.195 0.000 1.097 169 R CB 0.300 30.550 30.300 -0.083 0.000 1.018 169 R HN 0.497 nan 8.270 nan 0.000 0.483 170 E N -0.205 119.939 120.200 -0.093 0.000 2.273 170 E HA -0.182 4.168 4.350 -0.000 0.000 0.177 170 E C -0.851 175.716 176.600 -0.054 0.000 1.511 170 E CA 0.209 56.581 56.400 -0.047 0.000 0.675 170 E CB -1.111 28.572 29.700 -0.029 0.000 1.094 170 E HN 0.214 nan 8.360 nan 0.000 0.348 171 V N 0.878 120.758 119.914 -0.055 0.000 2.655 171 V HA 0.412 4.532 4.120 -0.000 0.000 0.300 171 V C 1.373 177.467 176.094 0.001 0.000 1.044 171 V CA 0.992 63.268 62.300 -0.040 0.000 1.095 171 V CB 1.389 33.183 31.823 -0.048 0.000 0.952 171 V HN 0.506 nan 8.190 nan 0.000 0.485 172 G N 4.406 113.219 108.800 0.022 0.000 2.600 172 G HA2 0.566 4.526 3.960 -0.000 0.000 0.303 172 G HA3 0.566 4.526 3.960 -0.000 0.000 0.303 172 G C -2.309 172.628 174.900 0.062 0.000 1.253 172 G CA -1.256 43.868 45.100 0.040 0.000 0.974 172 G HN 0.501 nan 8.290 nan 0.000 0.483 173 P HA -0.168 nan 4.420 nan 0.000 0.216 173 P C 1.906 179.326 177.300 0.201 0.000 1.154 173 P CA 1.652 64.817 63.100 0.107 0.000 0.865 173 P CB 0.223 31.986 31.700 0.105 0.000 0.789 174 E N 0.009 120.316 120.200 0.178 0.000 2.187 174 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 174 E C 0.932 177.687 176.600 0.258 0.000 1.004 174 E CA 1.692 58.220 56.400 0.213 0.000 0.813 174 E CB -1.348 28.422 29.700 0.117 0.000 0.736 174 E HN 0.283 nan 8.360 nan 0.000 0.468 175 D N 0.754 121.259 120.400 0.176 0.000 2.347 175 D HA 0.022 4.662 4.640 -0.000 0.000 0.215 175 D C 1.786 178.169 176.300 0.139 0.000 0.976 175 D CA 1.105 55.209 54.000 0.173 0.000 0.884 175 D CB -0.238 40.642 40.800 0.132 0.000 0.915 175 D HN 0.447 nan 8.370 nan 0.000 0.526 176 G N -0.628 108.207 108.800 0.059 0.000 2.744 176 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.211 176 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.211 176 G C 0.614 175.336 174.900 -0.297 0.000 1.143 176 G CA -0.003 45.016 45.100 -0.135 0.000 0.788 176 G HN 0.284 nan 8.290 nan 0.000 0.534 177 Y N -0.332 119.981 120.300 0.022 0.000 2.583 177 Y HA 0.436 4.986 4.550 -0.000 0.000 0.294 177 Y C 0.869 176.752 175.900 -0.027 0.000 1.170 177 Y CA -0.203 57.897 58.100 0.000 0.000 1.265 177 Y CB 0.418 38.878 38.460 0.000 0.000 1.119 177 Y HN -0.084 nan 8.280 nan 0.000 0.522 178 K N 0.065 120.489 120.400 0.040 0.000 2.259 178 K HA 0.601 4.921 4.320 -0.000 0.000 0.249 178 K C -0.806 175.678 176.600 -0.193 0.000 0.942 178 K CA -0.595 55.623 56.287 -0.116 0.000 0.816 178 K CB 1.741 34.148 32.500 -0.156 0.000 1.155 178 K HN -0.125 nan 8.250 nan 0.000 0.428 179 S N 2.184 117.700 115.700 -0.306 0.000 2.526 179 S HA 0.599 5.069 4.470 -0.000 0.000 0.293 179 S C -1.772 172.633 174.600 -0.325 0.000 1.092 179 S CA -0.559 57.526 58.200 -0.192 0.000 0.980 179 S CB 0.377 63.535 63.200 -0.069 0.000 1.048 179 S HN 0.444 nan 8.310 nan 0.000 0.483 180 Y N 2.970 123.336 120.300 0.109 0.000 2.350 180 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 180 Y C 0.275 176.346 175.900 0.285 0.000 0.961 180 Y CA -0.713 57.516 58.100 0.216 0.000 1.100 180 Y CB 1.635 40.222 38.460 0.212 0.000 1.179 180 Y HN 0.622 nan 8.280 nan 0.000 0.454 181 Q N 2.072 122.101 119.800 0.383 0.000 2.394 181 Q HA 0.779 5.119 4.340 -0.000 0.000 0.273 181 Q C -1.076 174.929 176.000 0.008 0.000 1.089 181 Q CA -1.091 54.830 55.803 0.196 0.000 0.812 181 Q CB 2.122 30.912 28.738 0.086 0.000 1.353 181 Q HN 0.752 nan 8.270 nan 0.000 0.438 182 C N 0.287 119.346 119.300 -0.403 0.000 2.366 182 C HA 0.804 5.264 4.460 -0.000 0.000 0.345 182 C C -0.077 174.706 174.990 -0.344 0.000 1.209 182 C CA -0.934 57.572 59.018 -0.853 0.000 2.050 182 C CB 0.945 27.856 27.740 -1.382 0.000 2.359 182 C HN 1.029 nan 8.230 nan 0.000 0.527 183 R N 1.623 121.966 120.500 -0.261 0.000 2.338 183 R HA 0.644 4.984 4.340 -0.000 0.000 0.317 183 R C -0.052 176.179 176.300 -0.115 0.000 0.968 183 R CA 0.202 56.240 56.100 -0.104 0.000 0.849 183 R CB 1.335 31.651 30.300 0.026 0.000 1.128 183 R HN 1.060 nan 8.270 nan 0.000 0.448 184 T N 0.586 115.112 114.554 -0.048 0.000 2.932 184 T HA 0.477 4.827 4.350 -0.000 0.000 0.289 184 T C -0.675 174.072 174.700 0.078 0.000 1.039 184 T CA -0.947 61.160 62.100 0.012 0.000 1.024 184 T CB 2.005 70.915 68.868 0.070 0.000 1.090 184 T HN 0.535 nan 8.240 nan 0.000 0.496 185 K N 0.416 120.865 120.400 0.081 0.000 2.427 185 K HA 0.303 4.623 4.320 -0.000 0.000 0.252 185 K C -1.365 175.307 176.600 0.119 0.000 0.931 185 K CA -0.807 55.546 56.287 0.111 0.000 0.793 185 K CB 1.371 33.917 32.500 0.075 0.000 1.211 185 K HN 0.839 nan 8.250 nan 0.000 0.426 186 H N 4.749 123.863 119.070 0.074 0.000 2.594 186 H HA 0.145 4.701 4.556 -0.000 0.000 0.304 186 H C 0.647 176.000 175.328 0.043 0.000 1.068 186 H CA -0.072 56.001 56.048 0.041 0.000 1.308 186 H CB 1.158 30.963 29.762 0.072 0.000 1.409 186 H HN 0.766 nan 8.280 nan 0.000 0.460 187 R N 4.005 124.534 120.500 0.049 0.000 2.189 187 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 187 R C 0.867 177.263 176.300 0.160 0.000 1.092 187 R CA 0.924 57.085 56.100 0.102 0.000 0.989 187 R CB 0.005 30.345 30.300 0.066 0.000 0.876 187 R HN 0.437 nan 8.270 nan 0.000 0.457 188 L N 1.039 122.427 121.223 0.275 0.000 2.249 188 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 188 L C 2.222 179.149 176.870 0.095 0.000 1.090 188 L CA 1.372 56.302 54.840 0.151 0.000 0.802 188 L CB -0.282 41.784 42.059 0.011 0.000 0.947 188 L HN 0.380 nan 8.230 nan 0.000 0.453 189 T N -4.233 110.379 114.554 0.097 0.000 3.044 189 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 189 T C 1.547 176.264 174.700 0.028 0.000 1.081 189 T CA 0.532 62.612 62.100 -0.033 0.000 1.040 189 T CB 0.649 69.411 68.868 -0.176 0.000 0.962 189 T HN 0.406 nan 8.240 nan 0.000 0.506 190 G N 1.347 110.202 108.800 0.092 0.000 2.189 190 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.267 190 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.267 190 G C -0.103 174.839 174.900 0.071 0.000 0.975 190 G CA 0.234 45.381 45.100 0.078 0.000 0.644 190 G HN 0.601 nan 8.290 nan 0.000 0.537 191 E N 0.867 121.111 120.200 0.074 0.000 2.318 191 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 191 E C 0.649 177.299 176.600 0.084 0.000 1.069 191 E CA 0.500 56.931 56.400 0.052 0.000 0.893 191 E CB 1.319 31.032 29.700 0.022 0.000 1.076 191 E HN 0.534 nan 8.360 nan 0.000 0.414 192 T N -0.624 113.958 114.554 0.047 0.000 2.887 192 T HA 0.835 5.185 4.350 -0.000 0.000 0.288 192 T C -0.113 174.583 174.700 -0.006 0.000 1.021 192 T CA -1.097 61.028 62.100 0.042 0.000 1.000 192 T CB 1.776 70.663 68.868 0.032 0.000 1.034 192 T HN 0.584 nan 8.240 nan 0.000 0.467 193 R N 1.049 121.533 120.500 -0.025 0.000 2.710 193 R HA 0.726 5.066 4.340 -0.000 0.000 0.270 193 R C -1.455 174.790 176.300 -0.090 0.000 1.021 193 R CA -1.186 54.863 56.100 -0.085 0.000 0.889 193 R CB 1.013 31.207 30.300 -0.176 0.000 1.243 193 R HN 0.534 nan 8.270 nan 0.000 0.464 194 L N 1.318 122.480 121.223 -0.101 0.000 2.399 194 L HA 0.433 4.774 4.340 -0.000 0.000 0.265 194 L C 0.420 177.231 176.870 -0.098 0.000 1.089 194 L CA -0.963 53.817 54.840 -0.099 0.000 0.802 194 L CB 1.730 43.731 42.059 -0.096 0.000 1.180 194 L HN 0.933 nan 8.230 nan 0.000 0.454 195 S N 0.441 116.088 115.700 -0.089 0.000 2.568 195 S HA 0.166 4.636 4.470 -0.000 0.000 0.282 195 S C 0.909 175.487 174.600 -0.036 0.000 1.338 195 S CA -0.170 57.990 58.200 -0.067 0.000 1.045 195 S CB 1.354 64.519 63.200 -0.059 0.000 0.873 195 S HN 0.707 nan 8.310 nan 0.000 0.516 196 A N 2.408 125.214 122.820 -0.024 0.000 2.066 196 A HA 0.209 4.529 4.320 -0.000 0.000 0.218 196 A C 1.342 178.938 177.584 0.019 0.000 1.157 196 A CA 1.078 53.118 52.037 0.005 0.000 0.670 196 A CB -0.939 18.081 19.000 0.033 0.000 0.804 196 A HN 1.084 nan 8.150 nan 0.000 0.453 197 T N -2.820 111.750 114.554 0.028 0.000 2.930 197 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 197 T C -0.708 174.026 174.700 0.057 0.000 1.052 197 T CA -0.945 61.179 62.100 0.041 0.000 1.017 197 T CB 1.873 70.770 68.868 0.049 0.000 1.137 197 T HN 0.162 nan 8.240 nan 0.000 0.511 198 K N -0.048 120.391 120.400 0.065 0.000 2.203 198 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 198 K C -0.011 176.659 176.600 0.116 0.000 0.944 198 K CA -1.003 55.343 56.287 0.099 0.000 0.829 198 K CB 2.160 34.698 32.500 0.064 0.000 1.125 198 K HN 0.856 nan 8.250 nan 0.000 0.430 199 G N 1.383 110.292 108.800 0.183 0.000 2.441 199 G HA2 0.571 4.531 3.960 -0.000 0.000 0.334 199 G HA3 0.571 4.531 3.960 -0.000 0.000 0.334 199 G C -0.907 174.099 174.900 0.177 0.000 1.161 199 G CA -0.726 44.469 45.100 0.159 0.000 0.935 199 G HN 0.671 nan 8.290 nan 0.000 0.488 200 R N 0.557 121.112 120.500 0.092 0.000 2.795 200 R HA 0.584 4.924 4.340 -0.000 0.000 0.275 200 R C -1.098 175.206 176.300 0.007 0.000 0.981 200 R CA -1.004 55.150 56.100 0.090 0.000 0.917 200 R CB 1.499 31.800 30.300 0.002 0.000 1.202 200 R HN 0.342 nan 8.270 nan 0.000 0.469 201 L N 1.985 123.224 121.223 0.027 0.000 2.367 201 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 201 L C -0.361 176.431 176.870 -0.130 0.000 1.129 201 L CA -0.748 54.051 54.840 -0.067 0.000 0.839 201 L CB 1.319 43.360 42.059 -0.031 0.000 1.133 201 L HN 0.356 nan 8.230 nan 0.000 0.453 202 V N 5.365 125.148 119.914 -0.217 0.000 2.334 202 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 202 V C 0.134 176.162 176.094 -0.111 0.000 1.016 202 V CA -0.350 61.815 62.300 -0.226 0.000 0.832 202 V CB 1.459 33.019 31.823 -0.438 0.000 0.999 202 V HN 0.481 nan 8.190 nan 0.000 0.439 203 I N 3.941 124.471 120.570 -0.067 0.000 2.315 203 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 203 I C 0.567 176.680 176.117 -0.006 0.000 1.006 203 I CA 0.158 61.442 61.300 -0.025 0.000 1.265 203 I CB 1.524 39.512 38.000 -0.020 0.000 1.387 203 I HN 0.485 nan 8.210 nan 0.000 0.475 204 T N 5.002 119.562 114.554 0.009 0.000 2.771 204 T HA 0.151 4.501 4.350 -0.000 0.000 0.291 204 T C -0.011 174.665 174.700 -0.039 0.000 0.954 204 T CA -0.386 61.713 62.100 -0.002 0.000 1.045 204 T CB 0.815 69.692 68.868 0.015 0.000 0.917 204 T HN 0.413 nan 8.240 nan 0.000 0.484 205 E N 5.348 125.514 120.200 -0.055 0.000 2.324 205 E HA 0.155 4.505 4.350 -0.000 0.000 0.271 205 E C -2.161 174.332 176.600 -0.179 0.000 1.028 205 E CA -2.115 54.224 56.400 -0.100 0.000 0.890 205 E CB 0.439 30.093 29.700 -0.076 0.000 1.004 205 E HN 0.223 nan 8.360 nan 0.000 0.431 206 P HA 0.080 nan 4.420 nan 0.000 0.279 206 P C -0.119 176.911 177.300 -0.450 0.000 1.318 206 P CA -0.110 62.665 63.100 -0.542 0.000 0.819 206 P CB 0.628 31.523 31.700 -1.342 0.000 0.927 207 I N 0.557 120.982 120.570 -0.241 0.000 3.790 207 I HA 0.098 4.268 4.170 -0.000 0.000 0.305 207 I C 0.906 176.970 176.117 -0.088 0.000 1.253 207 I CA 0.629 61.843 61.300 -0.144 0.000 1.355 207 I CB -0.284 37.666 38.000 -0.084 0.000 1.137 207 I HN 0.163 nan 8.210 nan 0.000 0.435 208 S N 0.151 115.813 115.700 -0.064 0.000 2.566 208 S HA 0.510 4.980 4.470 -0.000 0.000 0.298 208 S C 0.154 174.808 174.600 0.089 0.000 1.083 208 S CA -0.410 57.797 58.200 0.012 0.000 0.978 208 S CB 2.536 65.743 63.200 0.013 0.000 1.073 208 S HN 0.036 nan 8.310 nan 0.000 0.491 209 S N 1.981 117.775 115.700 0.158 0.000 2.617 209 S HA 0.706 5.176 4.470 -0.000 0.000 0.269 209 S C -0.081 174.598 174.600 0.131 0.000 1.292 209 S CA -0.688 57.656 58.200 0.239 0.000 1.010 209 S CB 0.823 64.118 63.200 0.159 0.000 0.944 209 S HN 0.836 nan 8.310 nan 0.000 0.536 210 S N 0.058 115.830 115.700 0.121 0.000 2.537 210 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 210 S C -0.596 174.017 174.600 0.022 0.000 1.142 210 S CA -0.979 57.256 58.200 0.058 0.000 0.870 210 S CB 1.134 64.369 63.200 0.058 0.000 1.112 210 S HN 0.928 nan 8.310 nan 0.000 0.466 211 A N 1.913 124.732 122.820 -0.003 0.000 2.406 211 A HA 0.677 4.997 4.320 -0.000 0.000 0.243 211 A C -2.619 174.947 177.584 -0.030 0.000 1.082 211 A CA -1.297 50.722 52.037 -0.029 0.000 0.786 211 A CB -0.993 17.988 19.000 -0.031 0.000 1.029 211 A HN 0.643 nan 8.150 nan 0.000 0.495 212 P HA 0.211 nan 4.420 nan 0.000 0.268 212 P C -0.586 176.694 177.300 -0.033 0.000 1.204 212 P CA 0.212 63.276 63.100 -0.060 0.000 0.768 212 P CB 0.424 32.049 31.700 -0.125 0.000 0.842 213 R N 1.360 121.855 120.500 -0.009 0.000 2.686 213 R HA 0.558 4.898 4.340 -0.000 0.000 0.286 213 R C 0.001 176.312 176.300 0.018 0.000 0.969 213 R CA -0.463 55.638 56.100 0.002 0.000 0.898 213 R CB 1.786 32.091 30.300 0.007 0.000 1.183 213 R HN 0.468 nan 8.270 nan 0.000 0.456 214 T N -0.549 114.016 114.554 0.019 0.000 2.945 214 T HA 0.642 4.992 4.350 -0.000 0.000 0.286 214 T C -2.165 172.553 174.700 0.030 0.000 1.025 214 T CA -1.826 60.295 62.100 0.035 0.000 1.039 214 T CB 1.494 70.382 68.868 0.033 0.000 1.068 214 T HN 0.201 nan 8.240 nan 0.000 0.497 215 P HA 0.357 nan 4.420 nan 0.000 0.271 215 P C 0.806 178.121 177.300 0.026 0.000 1.233 215 P CA -0.549 62.569 63.100 0.030 0.000 0.789 215 P CB 0.124 31.846 31.700 0.036 0.000 0.951 216 A N 1.123 123.956 122.820 0.021 0.000 1.930 216 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 216 A C 0.929 178.527 177.584 0.023 0.000 1.175 216 A CA 1.038 53.087 52.037 0.019 0.000 0.627 216 A CB -0.830 18.178 19.000 0.015 0.000 0.815 216 A HN 0.483 nan 8.150 nan 0.000 0.443 217 L N 1.303 122.542 121.223 0.026 0.000 2.272 217 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 217 L C -0.340 176.551 176.870 0.035 0.000 1.032 217 L CA -0.837 54.020 54.840 0.029 0.000 0.810 217 L CB 1.420 43.495 42.059 0.027 0.000 1.205 217 L HN 0.207 nan 8.230 nan 0.000 0.422 218 V N 0.347 120.284 119.914 0.039 0.000 2.960 218 V HA 0.497 4.617 4.120 -0.000 0.000 0.315 218 V C -0.311 175.813 176.094 0.049 0.000 1.087 218 V CA -1.069 61.261 62.300 0.050 0.000 0.982 218 V CB 1.826 33.682 31.823 0.055 0.000 1.039 218 V HN 0.730 nan 8.190 nan 0.000 0.437 219 Q N 2.758 122.594 119.800 0.060 0.000 2.255 219 Q HA 0.186 4.526 4.340 -0.000 0.000 0.280 219 Q C 0.186 176.217 176.000 0.052 0.000 1.068 219 Q CA 0.498 56.333 55.803 0.053 0.000 0.911 219 Q CB 0.464 29.240 28.738 0.063 0.000 1.157 219 Q HN 0.944 nan 8.270 nan 0.000 0.380 220 K N 4.126 124.547 120.400 0.036 0.000 2.120 220 K HA 0.457 4.777 4.320 -0.000 0.000 0.245 220 K C -2.162 174.458 176.600 0.033 0.000 1.024 220 K CA -1.682 54.624 56.287 0.032 0.000 0.906 220 K CB -0.106 32.406 32.500 0.019 0.000 1.051 220 K HN 0.341 nan 8.250 nan 0.000 0.491 221 P HA -0.042 nan 4.420 nan 0.000 0.262 221 P C -0.912 176.399 177.300 0.019 0.000 1.182 221 P CA 0.353 63.474 63.100 0.036 0.000 0.761 221 P CB 0.321 32.040 31.700 0.032 0.000 0.795 222 L N 3.592 124.827 121.223 0.020 0.000 2.325 222 L HA 0.351 4.691 4.340 -0.000 0.000 0.279 222 L C 0.796 177.660 176.870 -0.010 0.000 1.054 222 L CA -0.176 54.663 54.840 -0.003 0.000 0.804 222 L CB 0.966 43.018 42.059 -0.012 0.000 1.200 222 L HN 0.304 nan 8.230 nan 0.000 0.436 223 E N 4.439 124.622 120.200 -0.028 0.000 2.216 223 E HA 0.582 4.932 4.350 -0.000 0.000 0.260 223 E C -1.368 175.197 176.600 -0.058 0.000 0.880 223 E CA -0.380 55.998 56.400 -0.036 0.000 0.765 223 E CB 2.085 31.761 29.700 -0.040 0.000 1.174 223 E HN 0.384 nan 8.360 nan 0.000 0.417 224 L N 2.658 123.842 121.223 -0.065 0.000 2.388 224 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 224 L C -0.517 176.275 176.870 -0.131 0.000 0.998 224 L CA -1.163 53.618 54.840 -0.098 0.000 0.817 224 L CB 1.982 43.995 42.059 -0.076 0.000 1.338 224 L HN 0.455 nan 8.230 nan 0.000 0.414 225 M N 2.481 121.934 119.600 -0.243 0.000 2.235 225 M HA 0.341 4.821 4.480 -0.000 0.000 0.351 225 M C -0.108 176.061 176.300 -0.219 0.000 1.178 225 M CA -0.346 54.782 55.300 -0.286 0.000 1.143 225 M CB 1.256 33.586 32.600 -0.451 0.000 1.530 225 M HN 0.331 nan 8.290 nan 0.000 0.461 226 V N 4.025 123.886 119.914 -0.089 0.000 2.953 226 V HA 0.307 4.427 4.120 -0.000 0.000 0.304 226 V C 1.009 177.175 176.094 0.121 0.000 1.138 226 V CA 0.043 62.348 62.300 0.007 0.000 1.266 226 V CB -0.962 30.871 31.823 0.017 0.000 0.923 226 V HN 1.752 nan 8.190 nan 0.000 0.505 227 A N 1.317 124.219 122.820 0.136 0.000 3.383 227 A HA -0.177 4.143 4.320 -0.000 0.000 0.264 227 A C 0.272 177.988 177.584 0.219 0.000 1.154 227 A CA 1.387 53.517 52.037 0.156 0.000 1.179 227 A CB -2.896 16.191 19.000 0.145 0.000 1.133 227 A HN 1.492 nan 8.150 nan 0.000 0.933 228 H N -0.033 119.026 119.070 -0.020 0.000 2.544 228 H HA 0.645 5.201 4.556 -0.000 0.000 0.342 228 H C 0.600 175.906 175.328 -0.036 0.000 1.185 228 H CA 0.284 56.318 56.048 -0.024 0.000 1.264 228 H CB 0.713 30.461 29.762 -0.023 0.000 1.607 228 H HN 0.234 nan 8.280 nan 0.000 0.550 229 T N 2.357 116.950 114.554 0.064 0.000 2.869 229 T HA 0.418 4.768 4.350 -0.000 0.000 0.295 229 T C 0.521 175.215 174.700 -0.009 0.000 0.987 229 T CA -0.327 61.773 62.100 0.001 0.000 1.109 229 T CB 0.056 68.910 68.868 -0.024 0.000 0.932 229 T HN 0.270 nan 8.240 nan 0.000 0.518 230 I N 2.556 123.090 120.570 -0.061 0.000 2.493 230 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 230 I C 0.164 176.190 176.117 -0.151 0.000 0.998 230 I CA -0.784 60.457 61.300 -0.098 0.000 1.137 230 I CB 1.974 39.895 38.000 -0.131 0.000 1.310 230 I HN 0.611 nan 8.210 nan 0.000 0.445 231 S N 6.447 122.059 115.700 -0.146 0.000 2.519 231 S HA 0.698 5.168 4.470 -0.000 0.000 0.309 231 S C -0.855 173.629 174.600 -0.193 0.000 1.100 231 S CA -0.855 57.234 58.200 -0.184 0.000 1.059 231 S CB 1.199 64.320 63.200 -0.130 0.000 1.008 231 S HN 0.450 nan 8.310 nan 0.000 0.478 232 L N 3.396 124.438 121.223 -0.301 0.000 2.272 232 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 232 L C -0.868 175.974 176.870 -0.046 0.000 1.032 232 L CA -0.900 53.793 54.840 -0.244 0.000 0.810 232 L CB 1.050 42.759 42.059 -0.584 0.000 1.205 232 L HN 0.491 nan 8.230 nan 0.000 0.422 233 L N 2.781 124.065 121.223 0.103 0.000 2.399 233 L HA 0.379 4.719 4.340 -0.000 0.000 0.265 233 L C -0.015 177.037 176.870 0.303 0.000 1.089 233 L CA 0.014 54.951 54.840 0.161 0.000 0.802 233 L CB 1.592 43.700 42.059 0.083 0.000 1.180 233 L HN 0.627 nan 8.230 nan 0.000 0.454 234 C N 2.955 122.378 119.300 0.206 0.000 3.328 234 C HA 0.520 4.980 4.460 -0.000 0.000 0.230 234 C C -2.509 172.558 174.990 0.127 0.000 1.232 234 C CA -1.566 57.538 59.018 0.143 0.000 1.431 234 C CB -0.385 27.400 27.740 0.075 0.000 1.818 234 C HN 0.552 nan 8.230 nan 0.000 0.484 235 P HA 0.478 nan 4.420 nan 0.000 0.271 235 P C -0.494 176.895 177.300 0.148 0.000 1.220 235 P CA 0.654 63.814 63.100 0.101 0.000 0.768 235 P CB 0.954 32.694 31.700 0.065 0.000 0.848 236 A N 2.722 125.660 122.820 0.198 0.000 2.589 236 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 236 A C -1.490 176.178 177.584 0.140 0.000 1.062 236 A CA -0.555 51.580 52.037 0.164 0.000 0.686 236 A CB 1.525 20.629 19.000 0.173 0.000 1.282 236 A HN 0.374 nan 8.150 nan 0.000 0.404 237 Q N 0.195 120.041 119.800 0.076 0.000 2.356 237 Q HA 0.751 5.091 4.340 -0.000 0.000 0.270 237 Q C -0.167 175.860 176.000 0.045 0.000 1.058 237 Q CA -0.126 55.719 55.803 0.071 0.000 0.802 237 Q CB 2.362 31.138 28.738 0.064 0.000 1.303 237 Q HN 1.465 nan 8.270 nan 0.000 0.444 238 G N 0.525 109.357 108.800 0.054 0.000 2.550 238 G HA2 0.643 4.603 3.960 -0.000 0.000 0.293 238 G HA3 0.643 4.603 3.960 -0.000 0.000 0.293 238 G C -2.240 172.739 174.900 0.132 0.000 1.402 238 G CA -0.494 44.641 45.100 0.057 0.000 0.784 238 G HN 0.290 nan 8.290 nan 0.000 0.482 239 F N 0.870 120.806 119.950 -0.023 0.000 2.585 239 F HA 0.633 5.160 4.527 0.000 0.000 0.319 239 F C -2.470 173.315 175.800 -0.024 0.000 1.165 239 F CA -2.071 55.918 58.000 -0.019 0.000 0.949 239 F CB 2.694 41.688 39.000 -0.010 0.000 1.218 239 F HN 0.210 nan 8.300 nan 0.000 0.453 240 P HA 0.091 nan 4.420 nan 0.000 0.266 240 P C -0.944 176.095 177.300 -0.435 0.000 1.193 240 P CA 0.119 62.593 63.100 -1.043 0.000 0.770 240 P CB 0.526 31.858 31.700 -0.615 0.000 0.836 241 A N 5.241 127.898 122.820 -0.271 0.000 2.567 241 A HA 0.211 4.531 4.320 -0.000 0.000 0.240 241 A C -1.714 175.796 177.584 -0.123 0.000 1.053 241 A CA -0.460 51.534 52.037 -0.072 0.000 0.755 241 A CB -1.207 17.800 19.000 0.012 0.000 0.978 241 A HN 0.412 nan 8.150 nan 0.000 0.507 242 P HA 0.310 nan 4.420 nan 0.000 0.276 242 P C -0.275 176.834 177.300 -0.318 0.000 1.261 242 P CA -0.326 62.602 63.100 -0.286 0.000 0.800 242 P CB 1.124 32.560 31.700 -0.439 0.000 1.066 243 S N -0.394 115.102 115.700 -0.340 0.000 2.638 243 S HA 0.737 5.207 4.470 -0.000 0.000 0.298 243 S C -0.832 173.521 174.600 -0.412 0.000 1.111 243 S CA -0.580 57.499 58.200 -0.202 0.000 1.027 243 S CB 0.553 63.710 63.200 -0.071 0.000 1.064 243 S HN 0.285 nan 8.310 nan 0.000 0.525 244 F N 0.379 120.308 119.950 -0.034 0.000 2.529 244 F HA 0.689 5.216 4.527 0.000 0.000 0.320 244 F C 0.140 175.900 175.800 -0.067 0.000 1.118 244 F CA -0.827 57.129 58.000 -0.072 0.000 0.915 244 F CB 2.263 41.234 39.000 -0.048 0.000 1.161 244 F HN 0.731 nan 8.300 nan 0.000 0.445 245 R N 2.091 122.610 120.500 0.032 0.000 2.628 245 R HA 0.573 4.913 4.340 -0.000 0.000 0.288 245 R C -2.294 173.902 176.300 -0.174 0.000 0.980 245 R CA -0.558 55.521 56.100 -0.035 0.000 0.891 245 R CB 1.148 31.423 30.300 -0.042 0.000 1.188 245 R HN 0.657 nan 8.270 nan 0.000 0.450 246 W N 3.825 125.014 121.300 -0.184 0.000 2.551 246 W HA 0.501 5.161 4.660 0.000 0.000 0.330 246 W C -0.869 175.387 176.519 -0.438 0.000 1.063 246 W CA -0.062 57.203 57.345 -0.133 0.000 1.222 246 W CB 1.359 30.802 29.460 -0.029 0.000 1.349 246 W HN 0.445 nan 8.180 nan 0.000 0.536 247 Y N 1.025 121.492 120.300 0.278 0.000 2.581 247 Y HA 0.456 5.006 4.550 0.000 0.000 0.345 247 Y C -0.332 175.576 175.900 0.014 0.000 1.036 247 Y CA -1.644 56.483 58.100 0.045 0.000 1.042 247 Y CB 2.223 40.586 38.460 -0.161 0.000 1.289 247 Y HN 0.177 nan 8.280 nan 0.000 0.471 248 K N 1.821 122.208 120.400 -0.022 0.000 2.426 248 K HA 0.488 4.808 4.320 -0.000 0.000 0.254 248 K C -1.614 174.852 176.600 -0.223 0.000 0.936 248 K CA -0.558 55.566 56.287 -0.272 0.000 0.801 248 K CB 0.890 33.119 32.500 -0.453 0.000 1.139 248 K HN 0.524 nan 8.250 nan 0.000 0.424 249 F N 3.705 123.604 119.950 -0.085 0.000 2.553 249 F HA 0.141 4.668 4.527 -0.000 0.000 0.356 249 F C 0.888 176.654 175.800 -0.057 0.000 1.142 249 F CA -0.047 57.928 58.000 -0.042 0.000 1.322 249 F CB 0.396 39.380 39.000 -0.028 0.000 1.126 249 F HN 0.321 nan 8.300 nan 0.000 0.599 250 I N 2.276 122.936 120.570 0.149 0.000 2.452 250 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 250 I C 0.362 176.538 176.117 0.098 0.000 1.079 250 I CA -0.251 61.102 61.300 0.088 0.000 1.387 250 I CB 0.410 38.448 38.000 0.063 0.000 1.404 250 I HN 0.569 nan 8.210 nan 0.000 0.522 251 E N 5.837 126.073 120.200 0.060 0.000 2.558 251 E HA 0.077 4.427 4.350 -0.000 0.000 0.255 251 E C 1.119 177.737 176.600 0.029 0.000 0.968 251 E CA 1.034 57.458 56.400 0.041 0.000 0.939 251 E CB 0.195 29.912 29.700 0.028 0.000 0.921 251 E HN 0.849 nan 8.360 nan 0.000 0.477 252 G N 3.172 111.979 108.800 0.012 0.000 2.147 252 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 252 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 252 G C 0.170 175.074 174.900 0.005 0.000 1.005 252 G CA 0.590 45.690 45.100 0.001 0.000 0.713 252 G HN 1.001 nan 8.290 nan 0.000 0.515 253 T N -4.445 110.121 114.554 0.020 0.000 2.865 253 T HA 0.683 5.033 4.350 -0.000 0.000 0.294 253 T C 0.954 175.683 174.700 0.049 0.000 1.119 253 T CA 0.725 62.847 62.100 0.037 0.000 1.007 253 T CB 1.568 70.471 68.868 0.059 0.000 1.225 253 T HN 0.917 nan 8.240 nan 0.000 0.515 254 T N -1.345 113.247 114.554 0.063 0.000 3.163 254 T HA 0.320 4.670 4.350 -0.000 0.000 0.252 254 T C 0.601 175.455 174.700 0.258 0.000 1.056 254 T CA -0.489 61.682 62.100 0.119 0.000 0.947 254 T CB -0.327 68.573 68.868 0.053 0.000 1.016 254 T HN 0.573 nan 8.240 nan 0.000 0.554 255 R N 1.751 122.370 120.500 0.199 0.000 2.500 255 R HA 0.600 4.940 4.340 -0.000 0.000 0.275 255 R C 0.059 176.424 176.300 0.109 0.000 1.051 255 R CA -0.666 55.508 56.100 0.122 0.000 1.088 255 R CB 0.897 31.235 30.300 0.063 0.000 1.063 255 R HN 0.480 nan 8.270 nan 0.000 0.511 256 K N 0.890 121.255 120.400 -0.058 0.000 2.482 256 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 256 K C -1.118 175.454 176.600 -0.046 0.000 0.969 256 K CA -1.009 55.161 56.287 -0.195 0.000 0.842 256 K CB 2.191 34.334 32.500 -0.595 0.000 1.359 256 K HN 0.421 nan 8.250 nan 0.000 0.441 257 Q N 0.376 120.186 119.800 0.016 0.000 2.394 257 Q HA 0.504 4.844 4.340 -0.000 0.000 0.273 257 Q C -1.077 175.013 176.000 0.151 0.000 1.089 257 Q CA -1.275 54.583 55.803 0.091 0.000 0.812 257 Q CB 2.447 31.203 28.738 0.031 0.000 1.353 257 Q HN 0.798 nan 8.270 nan 0.000 0.438 258 A N 1.525 124.416 122.820 0.118 0.000 2.520 258 A HA 0.249 4.569 4.320 -0.000 0.000 0.245 258 A C 0.136 177.669 177.584 -0.085 0.000 1.072 258 A CA -0.292 51.662 52.037 -0.139 0.000 0.761 258 A CB 0.111 19.032 19.000 -0.132 0.000 1.004 258 A HN 0.497 nan 8.150 nan 0.000 0.499 259 V N 3.420 123.276 119.914 -0.097 0.000 2.673 259 V HA 0.068 4.188 4.120 -0.000 0.000 0.303 259 V C 0.473 176.553 176.094 -0.024 0.000 1.046 259 V CA 0.030 62.328 62.300 -0.003 0.000 1.126 259 V CB 1.072 32.938 31.823 0.072 0.000 0.934 259 V HN 0.561 nan 8.190 nan 0.000 0.487 260 V N 6.866 126.774 119.914 -0.010 0.000 2.364 260 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 260 V C 0.115 176.197 176.094 -0.019 0.000 1.036 260 V CA -0.392 61.899 62.300 -0.015 0.000 0.880 260 V CB 1.111 32.929 31.823 -0.008 0.000 0.991 260 V HN 0.576 nan 8.190 nan 0.000 0.460 261 L N 6.477 127.685 121.223 -0.024 0.000 2.305 261 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 261 L C 0.228 177.082 176.870 -0.027 0.000 1.085 261 L CA -0.099 54.722 54.840 -0.031 0.000 0.813 261 L CB 1.076 43.118 42.059 -0.029 0.000 1.157 261 L HN 0.921 nan 8.230 nan 0.000 0.436 262 N N -0.093 118.589 118.700 -0.031 0.000 3.587 262 N HA 0.144 4.884 4.740 -0.000 0.000 0.339 262 N C -0.004 175.488 175.510 -0.030 0.000 1.636 262 N CA -0.659 52.375 53.050 -0.026 0.000 0.788 262 N CB 0.251 38.726 38.487 -0.020 0.000 2.205 262 N HN 0.236 nan 8.380 nan 0.000 0.600 263 D N -0.518 119.866 120.400 -0.027 0.000 2.178 263 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 263 D C 1.404 177.684 176.300 -0.035 0.000 0.974 263 D CA 1.066 55.048 54.000 -0.029 0.000 0.841 263 D CB 0.210 40.996 40.800 -0.023 0.000 0.953 263 D HN 0.479 nan 8.370 nan 0.000 0.478 264 R N 0.056 120.535 120.500 -0.034 0.000 2.128 264 R HA 0.075 4.415 4.340 -0.000 0.000 0.211 264 R C -0.017 176.249 176.300 -0.056 0.000 1.067 264 R CA 0.387 56.463 56.100 -0.039 0.000 1.010 264 R CB 0.571 30.853 30.300 -0.029 0.000 0.922 264 R HN -0.096 nan 8.270 nan 0.000 0.457 265 V N 2.972 122.851 119.914 -0.059 0.000 2.334 265 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 265 V C -0.480 175.561 176.094 -0.088 0.000 1.016 265 V CA -0.569 61.682 62.300 -0.083 0.000 0.832 265 V CB 1.364 33.145 31.823 -0.070 0.000 0.999 265 V HN 0.126 nan 8.190 nan 0.000 0.439 266 K N 3.580 123.912 120.400 -0.113 0.000 2.350 266 K HA 0.664 4.984 4.320 -0.000 0.000 0.241 266 K C -1.030 175.492 176.600 -0.130 0.000 0.994 266 K CA -0.904 55.322 56.287 -0.102 0.000 0.839 266 K CB 3.075 35.520 32.500 -0.093 0.000 1.244 266 K HN 0.638 nan 8.250 nan 0.000 0.443 267 Q N 1.321 121.063 119.800 -0.097 0.000 2.304 267 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 267 Q C -1.753 174.189 176.000 -0.097 0.000 1.035 267 Q CA -0.662 55.087 55.803 -0.091 0.000 0.781 267 Q CB 2.038 30.773 28.738 -0.005 0.000 1.261 267 Q HN 0.315 nan 8.270 nan 0.000 0.444 268 V N 4.010 123.829 119.914 -0.160 0.000 2.304 268 V HA 0.313 4.433 4.120 -0.000 0.000 0.278 268 V C 0.524 176.472 176.094 -0.244 0.000 1.018 268 V CA 0.471 62.643 62.300 -0.214 0.000 0.814 268 V CB 0.393 32.018 31.823 -0.331 0.000 1.021 268 V HN 1.082 nan 8.190 nan 0.000 0.440 269 S N 5.154 120.793 115.700 -0.101 0.000 4.139 269 S HA -0.248 4.222 4.470 -0.000 0.000 0.603 269 S C 1.541 176.001 174.600 -0.233 0.000 1.897 269 S CA 1.963 60.124 58.200 -0.066 0.000 4.241 269 S CB -1.497 61.738 63.200 0.059 0.000 0.221 269 S HN 1.541 nan 8.310 nan 0.000 0.488 270 G N 1.147 109.552 108.800 -0.659 0.000 3.189 270 G HA2 0.425 4.385 3.960 -0.000 0.000 0.225 270 G HA3 0.425 4.385 3.960 -0.000 0.000 0.225 270 G C 0.122 174.971 174.900 -0.085 0.000 1.159 270 G CA 0.829 45.404 45.100 -0.876 0.000 0.763 270 G HN 0.779 nan 8.290 nan 0.000 0.549 271 T N 1.434 115.922 114.554 -0.111 0.000 2.743 271 T HA 0.379 4.729 4.350 -0.000 0.000 0.293 271 T C -0.615 173.979 174.700 -0.175 0.000 0.945 271 T CA -0.338 61.707 62.100 -0.092 0.000 1.030 271 T CB 2.184 70.903 68.868 -0.248 0.000 0.912 271 T HN 0.026 nan 8.240 nan 0.000 0.483 272 L N 5.570 126.548 121.223 -0.408 0.000 2.265 272 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 272 L C -0.815 175.771 176.870 -0.473 0.000 1.058 272 L CA -0.219 54.218 54.840 -0.671 0.000 0.809 272 L CB 0.110 41.288 42.059 -1.467 0.000 1.179 272 L HN 0.604 nan 8.230 nan 0.000 0.429 273 I N 6.853 127.226 120.570 -0.329 0.000 2.382 273 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 273 I C -0.628 175.364 176.117 -0.207 0.000 1.002 273 I CA -0.364 60.792 61.300 -0.240 0.000 1.135 273 I CB 1.337 39.229 38.000 -0.180 0.000 1.288 273 I HN 0.485 nan 8.210 nan 0.000 0.448 274 I N 6.850 127.303 120.570 -0.195 0.000 2.382 274 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 274 I C 0.004 176.065 176.117 -0.093 0.000 1.007 274 I CA -0.655 60.559 61.300 -0.144 0.000 1.142 274 I CB 1.081 38.985 38.000 -0.160 0.000 1.289 274 I HN 0.469 nan 8.210 nan 0.000 0.453 275 K N 4.655 125.013 120.400 -0.069 0.000 2.126 275 K HA 0.201 4.521 4.320 -0.000 0.000 0.257 275 K C -0.281 176.303 176.600 -0.027 0.000 1.007 275 K CA -0.521 55.738 56.287 -0.045 0.000 0.928 275 K CB 0.440 32.913 32.500 -0.044 0.000 1.013 275 K HN 0.506 nan 8.250 nan 0.000 0.473 276 D N 0.077 120.471 120.400 -0.011 0.000 2.697 276 D HA -0.175 4.465 4.640 -0.000 0.000 0.238 276 D C -0.553 175.754 176.300 0.011 0.000 1.152 276 D CA 0.887 54.889 54.000 0.003 0.000 0.666 276 D CB -1.209 39.587 40.800 -0.006 0.000 1.037 276 D HN 0.692 nan 8.370 nan 0.000 0.423 277 A N -0.100 122.732 122.820 0.019 0.000 2.540 277 A HA 0.393 4.713 4.320 -0.000 0.000 0.239 277 A C 0.942 178.538 177.584 0.020 0.000 1.061 277 A CA 0.369 52.412 52.037 0.011 0.000 0.758 277 A CB 0.599 19.601 19.000 0.003 0.000 0.991 277 A HN 0.657 nan 8.150 nan 0.000 0.502 278 V N 0.945 120.869 119.914 0.017 0.000 3.046 278 V HA 0.532 4.652 4.120 -0.000 0.000 0.316 278 V C 1.000 177.109 176.094 0.025 0.000 1.104 278 V CA -0.464 61.848 62.300 0.021 0.000 1.006 278 V CB 1.238 33.073 31.823 0.020 0.000 1.058 278 V HN 0.604 nan 8.190 nan 0.000 0.440 279 V N 1.130 121.059 119.914 0.025 0.000 2.594 279 V HA -0.136 3.984 4.120 -0.000 0.000 0.253 279 V C 2.432 178.549 176.094 0.038 0.000 1.069 279 V CA 2.384 64.701 62.300 0.029 0.000 1.082 279 V CB -0.930 30.909 31.823 0.027 0.000 0.680 279 V HN 1.082 nan 8.190 nan 0.000 0.469 280 E N -0.157 120.064 120.200 0.036 0.000 2.409 280 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 280 E C 1.622 178.258 176.600 0.059 0.000 1.024 280 E CA 0.802 57.226 56.400 0.040 0.000 0.861 280 E CB -0.268 29.450 29.700 0.030 0.000 0.788 280 E HN 0.568 nan 8.360 nan 0.000 0.521 281 D N 0.526 120.969 120.400 0.073 0.000 2.312 281 D HA -0.017 4.623 4.640 -0.000 0.000 0.211 281 D C 0.125 176.544 176.300 0.199 0.000 0.964 281 D CA 0.432 54.510 54.000 0.130 0.000 0.877 281 D CB -0.072 40.779 40.800 0.086 0.000 0.924 281 D HN 0.017 nan 8.370 nan 0.000 0.515 282 S N -0.032 115.746 115.700 0.130 0.000 2.563 282 S HA 0.430 4.900 4.470 -0.000 0.000 0.284 282 S C 0.861 175.543 174.600 0.137 0.000 1.331 282 S CA 0.308 58.592 58.200 0.139 0.000 1.047 282 S CB 1.389 64.637 63.200 0.080 0.000 0.859 282 S HN 0.461 nan 8.310 nan 0.000 0.514 283 G N 1.351 110.252 108.800 0.169 0.000 2.350 283 G HA2 0.232 4.192 3.960 -0.000 0.000 0.276 283 G HA3 0.232 4.192 3.960 -0.000 0.000 0.276 283 G C -1.706 173.283 174.900 0.148 0.000 1.313 283 G CA -0.950 44.196 45.100 0.077 0.000 0.903 283 G HN 0.666 nan 8.290 nan 0.000 0.490 284 K N 0.206 120.655 120.400 0.081 0.000 2.307 284 K HA 0.656 4.976 4.320 -0.000 0.000 0.263 284 K C -1.359 175.388 176.600 0.245 0.000 0.973 284 K CA -0.622 55.805 56.287 0.233 0.000 0.846 284 K CB 0.911 33.529 32.500 0.197 0.000 1.100 284 K HN 0.459 nan 8.250 nan 0.000 0.438 285 Y N 2.916 123.426 120.300 0.350 0.000 2.420 285 Y HA 0.452 5.002 4.550 -0.000 0.000 0.334 285 Y C -0.420 175.741 175.900 0.435 0.000 1.094 285 Y CA -1.095 57.236 58.100 0.384 0.000 1.126 285 Y CB 1.679 40.370 38.460 0.385 0.000 1.217 285 Y HN 0.426 nan 8.280 nan 0.000 0.462 286 L N 3.053 124.566 121.223 0.482 0.000 2.381 286 L HA 0.586 4.926 4.340 -0.000 0.000 0.274 286 L C -1.311 175.592 176.870 0.054 0.000 0.988 286 L CA -0.624 54.372 54.840 0.260 0.000 0.824 286 L CB 1.302 43.407 42.059 0.077 0.000 1.263 286 L HN 0.835 nan 8.230 nan 0.000 0.410 287 C N 5.544 124.621 119.300 -0.372 0.000 2.295 287 C HA 0.804 5.264 4.460 -0.000 0.000 0.331 287 C C -0.331 174.474 174.990 -0.309 0.000 1.280 287 C CA -0.435 58.077 59.018 -0.844 0.000 1.746 287 C CB 0.435 27.358 27.740 -1.362 0.000 2.328 287 C HN 0.631 nan 8.230 nan 0.000 0.521 288 V N 7.241 127.056 119.914 -0.166 0.000 2.417 288 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 288 V C -0.239 175.779 176.094 -0.127 0.000 1.024 288 V CA -0.319 61.937 62.300 -0.075 0.000 0.861 288 V CB 1.586 33.428 31.823 0.032 0.000 0.985 288 V HN 0.741 nan 8.190 nan 0.000 0.436 289 V N 4.808 124.613 119.914 -0.181 0.000 2.540 289 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 289 V C -0.483 175.449 176.094 -0.270 0.000 1.035 289 V CA -0.699 61.392 62.300 -0.350 0.000 0.873 289 V CB 1.959 33.561 31.823 -0.369 0.000 0.992 289 V HN 0.977 nan 8.190 nan 0.000 0.428 290 N N 2.986 121.508 118.700 -0.296 0.000 2.242 290 N HA 0.733 5.473 4.740 -0.000 0.000 0.292 290 N C -1.073 174.314 175.510 -0.205 0.000 1.125 290 N CA -0.802 52.131 53.050 -0.196 0.000 0.783 290 N CB 2.285 40.690 38.487 -0.136 0.000 1.558 290 N HN 0.899 nan 8.380 nan 0.000 0.472 291 N N -2.012 116.594 118.700 -0.158 0.000 3.157 291 N HA 0.282 5.022 4.740 -0.000 0.000 0.291 291 N C -0.200 175.239 175.510 -0.117 0.000 1.515 291 N CA -0.758 52.201 53.050 -0.152 0.000 0.807 291 N CB 0.252 38.633 38.487 -0.177 0.000 1.672 291 N HN 0.314 nan 8.380 nan 0.000 0.592 292 S N -1.490 114.138 115.700 -0.119 0.000 2.555 292 S HA 0.011 4.481 4.470 -0.000 0.000 0.230 292 S C 1.278 175.837 174.600 -0.069 0.000 0.978 292 S CA 0.545 58.693 58.200 -0.088 0.000 0.934 292 S CB -0.562 62.585 63.200 -0.088 0.000 0.766 292 S HN 0.352 nan 8.310 nan 0.000 0.533 293 V N 0.735 120.606 119.914 -0.071 0.000 2.685 293 V HA 0.434 4.554 4.120 -0.000 0.000 0.244 293 V C 1.410 177.476 176.094 -0.047 0.000 1.054 293 V CA 1.117 63.388 62.300 -0.048 0.000 1.076 293 V CB -0.315 31.487 31.823 -0.034 0.000 0.725 293 V HN 0.750 nan 8.190 nan 0.000 0.467 294 G N -1.777 106.987 108.800 -0.060 0.000 2.427 294 G HA2 0.581 4.541 3.960 -0.000 0.000 0.306 294 G HA3 0.581 4.541 3.960 -0.000 0.000 0.306 294 G C -0.918 173.937 174.900 -0.074 0.000 1.280 294 G CA 0.064 45.130 45.100 -0.057 0.000 0.837 294 G HN 0.551 nan 8.290 nan 0.000 0.482 295 G N -1.443 107.316 108.800 -0.069 0.000 2.708 295 G HA2 0.734 4.694 3.960 -0.000 0.000 0.289 295 G HA3 0.734 4.694 3.960 -0.000 0.000 0.289 295 G C -1.567 173.290 174.900 -0.072 0.000 1.416 295 G CA -0.018 45.031 45.100 -0.085 0.000 0.829 295 G HN 0.740 nan 8.290 nan 0.000 0.480 296 E N -1.530 118.621 120.200 -0.082 0.000 2.437 296 E HA 0.650 5.000 4.350 -0.000 0.000 0.280 296 E C -0.901 175.660 176.600 -0.065 0.000 1.044 296 E CA -0.671 55.693 56.400 -0.060 0.000 0.826 296 E CB 2.153 31.823 29.700 -0.049 0.000 1.358 296 E HN 0.901 nan 8.360 nan 0.000 0.459 297 S N 0.316 115.990 115.700 -0.043 0.000 2.579 297 S HA 0.789 5.259 4.470 -0.000 0.000 0.272 297 S C -1.656 172.937 174.600 -0.012 0.000 1.141 297 S CA -0.680 57.495 58.200 -0.042 0.000 0.843 297 S CB 1.805 64.983 63.200 -0.036 0.000 1.122 297 S HN 0.574 nan 8.310 nan 0.000 0.468 298 V N 0.619 120.526 119.914 -0.012 0.000 2.888 298 V HA 0.620 4.740 4.120 -0.000 0.000 0.309 298 V C -1.566 174.580 176.094 0.087 0.000 1.114 298 V CA -0.545 61.776 62.300 0.035 0.000 0.940 298 V CB 2.032 33.875 31.823 0.033 0.000 1.021 298 V HN 1.082 nan 8.190 nan 0.000 0.426 299 E N 2.859 123.143 120.200 0.139 0.000 2.204 299 E HA 0.646 4.996 4.350 -0.000 0.000 0.276 299 E C -1.064 175.671 176.600 0.225 0.000 0.974 299 E CA -0.546 55.991 56.400 0.227 0.000 0.815 299 E CB 2.011 31.830 29.700 0.198 0.000 1.119 299 E HN 0.744 nan 8.360 nan 0.000 0.393 300 T N 1.354 116.098 114.554 0.316 0.000 2.881 300 T HA 0.295 4.645 4.350 -0.000 0.000 0.290 300 T C -0.515 174.360 174.700 0.291 0.000 1.000 300 T CA -0.654 61.606 62.100 0.267 0.000 0.978 300 T CB 1.331 70.368 68.868 0.283 0.000 0.997 300 T HN 0.114 nan 8.240 nan 0.000 0.443 301 V N 4.024 124.055 119.914 0.195 0.000 2.465 301 V HA 0.536 4.656 4.120 -0.000 0.000 0.279 301 V C -0.347 175.837 176.094 0.150 0.000 1.045 301 V CA -0.732 61.678 62.300 0.184 0.000 0.938 301 V CB 1.304 33.194 31.823 0.111 0.000 0.986 301 V HN 0.683 nan 8.190 nan 0.000 0.467 302 L N 5.018 126.354 121.223 0.188 0.000 2.356 302 L HA 0.698 5.038 4.340 -0.000 0.000 0.277 302 L C -0.033 176.901 176.870 0.106 0.000 0.996 302 L CA 0.403 55.316 54.840 0.120 0.000 0.822 302 L CB 2.099 44.217 42.059 0.098 0.000 1.256 302 L HN 0.719 nan 8.230 nan 0.000 0.413 303 T N 4.390 118.976 114.554 0.053 0.000 2.770 303 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 303 T C -0.535 174.172 174.700 0.012 0.000 0.988 303 T CA -0.428 61.695 62.100 0.038 0.000 0.957 303 T CB 1.434 70.315 68.868 0.022 0.000 0.930 303 T HN 0.314 nan 8.240 nan 0.000 0.443 304 V N 4.822 124.746 119.914 0.017 0.000 2.364 304 V HA 0.397 4.517 4.120 -0.000 0.000 0.272 304 V C 0.957 177.046 176.094 -0.008 0.000 1.036 304 V CA -0.763 61.535 62.300 -0.004 0.000 0.880 304 V CB 0.751 32.578 31.823 0.007 0.000 0.991 304 V HN 1.090 nan 8.190 nan 0.000 0.460 305 T N 2.533 117.068 114.554 -0.032 0.000 2.922 305 T HA 0.846 5.196 4.350 -0.000 0.000 0.285 305 T C -0.207 174.476 174.700 -0.028 0.000 1.005 305 T CA -0.423 61.660 62.100 -0.029 0.000 1.061 305 T CB 1.955 70.796 68.868 -0.045 0.000 1.007 305 T HN 0.995 nan 8.240 nan 0.000 0.502 306 A N 2.646 125.459 122.820 -0.011 0.000 2.449 306 A HA 0.785 5.105 4.320 -0.000 0.000 0.302 306 A C -3.016 174.569 177.584 0.003 0.000 1.048 306 A CA -2.155 49.881 52.037 -0.002 0.000 0.708 306 A CB 0.991 19.999 19.000 0.014 0.000 1.274 306 A HN 0.657 nan 8.150 nan 0.000 0.410 307 P HA 0.214 nan 4.420 nan 0.000 0.266 307 P C -0.598 176.712 177.300 0.016 0.000 1.195 307 P CA 0.218 63.323 63.100 0.007 0.000 0.768 307 P CB 0.334 32.041 31.700 0.011 0.000 0.838 308 L N 2.155 123.385 121.223 0.012 0.000 2.371 308 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 308 L C 0.854 177.733 176.870 0.015 0.000 1.124 308 L CA 0.135 54.985 54.840 0.016 0.000 0.816 308 L CB 0.867 42.925 42.059 -0.003 0.000 1.129 308 L HN 0.514 nan 8.230 nan 0.000 0.448 309 S N 1.753 117.473 115.700 0.033 0.000 2.550 309 S HA 0.904 5.374 4.470 -0.000 0.000 0.270 309 S C -1.099 173.529 174.600 0.045 0.000 1.145 309 S CA -0.517 57.696 58.200 0.022 0.000 0.852 309 S CB 2.397 65.612 63.200 0.025 0.000 1.119 309 S HN 0.857 nan 8.310 nan 0.000 0.465 310 A N 1.456 124.282 122.820 0.011 0.000 2.572 310 A HA 0.914 5.234 4.320 -0.000 0.000 0.295 310 A C -1.108 176.477 177.584 0.003 0.000 1.072 310 A CA -0.809 51.241 52.037 0.022 0.000 0.691 310 A CB 1.871 20.841 19.000 -0.049 0.000 1.291 310 A HN 1.166 nan 8.150 nan 0.000 0.404 311 K N 1.645 122.061 120.400 0.026 0.000 2.543 311 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 311 K C -2.099 174.540 176.600 0.065 0.000 0.934 311 K CA -0.546 55.760 56.287 0.032 0.000 0.810 311 K CB 1.474 33.994 32.500 0.033 0.000 1.315 311 K HN 0.619 nan 8.250 nan 0.000 0.433 312 I N 2.480 123.104 120.570 0.090 0.000 2.377 312 I HA 0.222 4.392 4.170 -0.000 0.000 0.293 312 I C -0.720 175.494 176.117 0.161 0.000 0.987 312 I CA -0.671 60.733 61.300 0.173 0.000 1.185 312 I CB 1.765 39.919 38.000 0.257 0.000 1.341 312 I HN 0.624 nan 8.210 nan 0.000 0.455 313 D N 8.372 128.871 120.400 0.166 0.000 2.256 313 D HA 0.444 5.084 4.640 -0.000 0.000 0.240 313 D C -2.580 173.790 176.300 0.115 0.000 1.062 313 D CA -1.879 52.190 54.000 0.114 0.000 0.832 313 D CB 1.694 42.536 40.800 0.071 0.000 1.135 313 D HN 0.095 nan 8.370 nan 0.000 0.484 314 P HA 0.378 nan 4.420 nan 0.000 0.285 314 P C -2.372 174.998 177.300 0.116 0.000 1.269 314 P CA -1.680 61.452 63.100 0.053 0.000 0.844 314 P CB 1.363 33.054 31.700 -0.014 0.000 1.094 315 P HA 0.021 nan 4.420 nan 0.000 0.225 315 P C 0.302 177.666 177.300 0.107 0.000 1.156 315 P CA 1.439 64.600 63.100 0.103 0.000 0.787 315 P CB 0.329 32.064 31.700 0.059 0.000 0.802 316 T N -1.165 113.431 114.554 0.070 0.000 2.889 316 T HA 0.505 4.855 4.350 -0.000 0.000 0.315 316 T C -2.138 172.570 174.700 0.013 0.000 1.291 316 T CA -0.658 61.479 62.100 0.061 0.000 1.028 316 T CB 1.294 70.171 68.868 0.015 0.000 1.235 316 T HN 0.016 nan 8.240 nan 0.000 0.491 317 Q N 1.270 121.068 119.800 -0.003 0.000 2.482 317 Q HA 0.646 4.986 4.340 -0.000 0.000 0.286 317 Q C -1.704 174.260 176.000 -0.061 0.000 1.007 317 Q CA -1.099 54.665 55.803 -0.064 0.000 0.801 317 Q CB 1.649 30.300 28.738 -0.144 0.000 1.455 317 Q HN 0.529 nan 8.270 nan 0.000 0.398 318 T N 1.287 115.794 114.554 -0.078 0.000 2.807 318 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 318 T C -0.775 173.860 174.700 -0.109 0.000 0.993 318 T CA -0.634 61.415 62.100 -0.084 0.000 0.970 318 T CB 1.468 70.293 68.868 -0.071 0.000 0.950 318 T HN 0.648 nan 8.240 nan 0.000 0.441 319 V N 0.700 120.534 119.914 -0.134 0.000 2.686 319 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 319 V C -1.020 174.965 176.094 -0.182 0.000 1.065 319 V CA -1.086 61.129 62.300 -0.142 0.000 0.894 319 V CB 1.904 33.639 31.823 -0.148 0.000 1.004 319 V HN 0.726 nan 8.190 nan 0.000 0.424 320 D N 4.667 124.988 120.400 -0.132 0.000 2.455 320 D HA 0.218 4.858 4.640 -0.000 0.000 0.241 320 D C 0.245 176.483 176.300 -0.103 0.000 1.138 320 D CA 0.585 54.513 54.000 -0.120 0.000 0.877 320 D CB 0.291 41.080 40.800 -0.019 0.000 1.187 320 D HN 0.549 nan 8.370 nan 0.000 0.451 321 F N 0.816 120.767 119.950 0.001 0.000 2.613 321 F HA 0.057 4.584 4.527 0.000 0.000 0.373 321 F C 2.121 177.919 175.800 -0.004 0.000 1.085 321 F CA 1.492 59.493 58.000 0.003 0.000 1.309 321 F CB -0.104 38.900 39.000 0.006 0.000 0.986 321 F HN 0.611 nan 8.300 nan 0.000 0.592 322 G N 1.123 110.039 108.800 0.193 0.000 2.284 322 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.261 322 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.261 322 G C 0.628 175.552 174.900 0.040 0.000 0.997 322 G CA -0.063 45.096 45.100 0.098 0.000 0.621 322 G HN 0.529 nan 8.290 nan 0.000 0.534 323 R N 0.940 121.449 120.500 0.015 0.000 2.553 323 R HA 0.552 4.892 4.340 -0.000 0.000 0.263 323 R C -2.480 173.791 176.300 -0.048 0.000 1.066 323 R CA -2.152 53.935 56.100 -0.021 0.000 1.135 323 R CB 0.018 30.296 30.300 -0.035 0.000 1.148 323 R HN 0.210 nan 8.270 nan 0.000 0.558 324 P HA 0.275 nan 4.420 nan 0.000 0.277 324 P C -1.258 175.951 177.300 -0.151 0.000 1.240 324 P CA -0.470 62.572 63.100 -0.096 0.000 0.798 324 P CB 0.958 32.603 31.700 -0.091 0.000 0.979 325 A N 2.400 125.100 122.820 -0.200 0.000 2.343 325 A HA 0.609 4.929 4.320 -0.000 0.000 0.308 325 A C -0.941 176.387 177.584 -0.428 0.000 1.092 325 A CA -0.658 51.168 52.037 -0.352 0.000 0.751 325 A CB 0.956 19.744 19.000 -0.353 0.000 1.203 325 A HN 0.304 nan 8.150 nan 0.000 0.452 326 V N 2.436 122.044 119.914 -0.510 0.000 2.555 326 V HA 0.618 4.738 4.120 -0.000 0.000 0.302 326 V C -1.137 174.610 176.094 -0.577 0.000 1.038 326 V CA -0.304 61.758 62.300 -0.397 0.000 0.887 326 V CB 1.256 32.954 31.823 -0.207 0.000 0.991 326 V HN 0.725 nan 8.190 nan 0.000 0.434 327 F N 1.407 121.247 119.950 -0.184 0.000 2.518 327 F HA 0.593 5.120 4.527 -0.000 0.000 0.323 327 F C 0.403 176.262 175.800 0.097 0.000 1.129 327 F CA -0.525 57.444 58.000 -0.051 0.000 0.920 327 F CB 2.291 41.224 39.000 -0.111 0.000 1.160 327 F HN 0.298 nan 8.300 nan 0.000 0.440 328 T N 2.152 116.922 114.554 0.360 0.000 2.791 328 T HA 0.219 4.569 4.350 -0.000 0.000 0.288 328 T C -0.879 174.049 174.700 0.379 0.000 0.999 328 T CA -0.463 61.842 62.100 0.341 0.000 0.952 328 T CB 1.001 69.973 68.868 0.174 0.000 0.938 328 T HN 0.758 nan 8.240 nan 0.000 0.444 329 C N 5.315 124.886 119.300 0.452 0.000 2.373 329 C HA 0.433 4.893 4.460 -0.000 0.000 0.354 329 C C 0.163 175.281 174.990 0.213 0.000 1.249 329 C CA -0.376 58.803 59.018 0.267 0.000 1.784 329 C CB -1.083 26.733 27.740 0.126 0.000 2.408 329 C HN 0.853 nan 8.230 nan 0.000 0.542 330 Q N 4.632 124.503 119.800 0.118 0.000 2.290 330 Q HA 0.601 4.941 4.340 -0.000 0.000 0.259 330 Q C -1.095 174.930 176.000 0.042 0.000 0.941 330 Q CA -0.215 55.582 55.803 -0.010 0.000 0.912 330 Q CB 1.640 30.373 28.738 -0.007 0.000 1.244 330 Q HN 0.851 nan 8.270 nan 0.000 0.441 331 Y N -1.500 118.804 120.300 0.006 0.000 2.581 331 Y HA 0.842 5.392 4.550 0.000 0.000 0.345 331 Y C -0.584 175.315 175.900 -0.002 0.000 1.036 331 Y CA -1.261 56.833 58.100 -0.010 0.000 1.042 331 Y CB 1.297 39.743 38.460 -0.023 0.000 1.289 331 Y HN 0.518 nan 8.280 nan 0.000 0.471 332 T N -1.036 113.646 114.554 0.214 0.000 2.896 332 T HA 0.917 5.267 4.350 -0.000 0.000 0.297 332 T C -0.075 174.712 174.700 0.145 0.000 1.108 332 T CA -0.299 61.882 62.100 0.135 0.000 1.004 332 T CB 1.366 70.268 68.868 0.056 0.000 1.159 332 T HN 2.325 nan 8.240 nan 0.000 0.499 333 G N 0.838 109.701 108.800 0.105 0.000 2.353 333 G HA2 0.315 4.275 3.960 -0.000 0.000 0.615 333 G HA3 0.315 4.275 3.960 -0.000 0.000 0.615 333 G C -1.580 173.361 174.900 0.068 0.000 1.280 333 G CA -0.520 44.620 45.100 0.067 0.000 1.000 333 G HN 1.155 nan 8.290 nan 0.000 0.516 334 N N 0.095 118.818 118.700 0.038 0.000 2.431 334 N HA 0.702 5.442 4.740 -0.000 0.000 0.275 334 N C -2.966 172.551 175.510 0.011 0.000 1.091 334 N CA -0.908 52.161 53.050 0.031 0.000 0.922 334 N CB 3.179 41.685 38.487 0.031 0.000 1.666 334 N HN 0.461 nan 8.380 nan 0.000 0.484 335 P HA 0.348 nan 4.420 nan 0.000 0.276 335 P C -0.712 176.588 177.300 0.002 0.000 1.244 335 P CA -0.395 62.713 63.100 0.013 0.000 0.801 335 P CB 0.925 32.629 31.700 0.007 0.000 1.006 336 I N 2.321 122.891 120.570 -0.000 0.000 2.328 336 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 336 I C 1.531 177.617 176.117 -0.053 0.000 1.012 336 I CA -0.246 61.020 61.300 -0.057 0.000 1.195 336 I CB 0.982 38.922 38.000 -0.100 0.000 1.350 336 I HN 0.535 nan 8.210 nan 0.000 0.464 337 K N 4.260 124.627 120.400 -0.055 0.000 2.067 337 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 337 K C 0.502 177.072 176.600 -0.051 0.000 1.048 337 K CA 1.050 57.314 56.287 -0.038 0.000 0.954 337 K CB 0.474 32.958 32.500 -0.027 0.000 0.737 337 K HN 0.769 nan 8.250 nan 0.000 0.444 338 T N -1.998 112.511 114.554 -0.075 0.000 2.896 338 T HA 0.556 4.906 4.350 -0.000 0.000 0.297 338 T C -0.833 173.784 174.700 -0.140 0.000 1.108 338 T CA -1.013 61.038 62.100 -0.081 0.000 1.004 338 T CB 2.156 70.995 68.868 -0.049 0.000 1.159 338 T HN -0.171 nan 8.240 nan 0.000 0.499 339 V N 2.143 121.980 119.914 -0.127 0.000 2.604 339 V HA 0.891 5.011 4.120 -0.000 0.000 0.305 339 V C -0.253 175.797 176.094 -0.073 0.000 1.043 339 V CA -0.530 61.674 62.300 -0.160 0.000 0.888 339 V CB 1.705 33.422 31.823 -0.177 0.000 0.995 339 V HN 1.392 nan 8.190 nan 0.000 0.429 340 S N 2.524 118.167 115.700 -0.095 0.000 2.565 340 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 340 S C -1.899 172.687 174.600 -0.024 0.000 1.153 340 S CA -0.884 57.327 58.200 0.019 0.000 0.835 340 S CB 1.471 64.685 63.200 0.024 0.000 1.122 340 S HN 0.501 nan 8.310 nan 0.000 0.462 341 W N 0.879 122.258 121.300 0.131 0.000 2.706 341 W HA 0.807 5.467 4.660 -0.000 0.000 0.346 341 W C -0.039 176.557 176.519 0.129 0.000 1.071 341 W CA -0.685 56.763 57.345 0.171 0.000 1.206 341 W CB 2.000 31.581 29.460 0.202 0.000 1.413 341 W HN 0.581 nan 8.180 nan 0.000 0.542 342 M N 2.018 121.844 119.600 0.376 0.000 2.619 342 M HA 0.415 4.895 4.480 -0.000 0.000 0.297 342 M C -0.901 175.487 176.300 0.147 0.000 1.229 342 M CA -1.172 54.248 55.300 0.201 0.000 0.860 342 M CB 2.796 35.476 32.600 0.133 0.000 1.741 342 M HN 0.316 nan 8.290 nan 0.000 0.462 343 K N 1.305 121.700 120.400 -0.007 0.000 2.507 343 K HA 0.244 4.564 4.320 -0.000 0.000 0.252 343 K C -1.165 175.335 176.600 -0.166 0.000 0.943 343 K CA -0.273 55.864 56.287 -0.250 0.000 0.808 343 K CB 1.101 33.334 32.500 -0.445 0.000 1.142 343 K HN 0.723 nan 8.250 nan 0.000 0.426 344 D N 3.497 123.796 120.400 -0.168 0.000 2.701 344 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 344 D C 0.642 176.917 176.300 -0.042 0.000 1.155 344 D CA 2.024 55.968 54.000 -0.092 0.000 0.649 344 D CB -1.086 39.654 40.800 -0.101 0.000 1.050 344 D HN 1.113 nan 8.370 nan 0.000 0.425 345 G N -1.187 107.608 108.800 -0.009 0.000 2.157 345 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 345 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 345 G C 0.078 174.971 174.900 -0.012 0.000 0.979 345 G CA 0.400 45.505 45.100 0.008 0.000 0.650 345 G HN 0.316 nan 8.290 nan 0.000 0.529 346 K N 0.328 120.718 120.400 -0.016 0.000 2.426 346 K HA 0.763 5.083 4.320 -0.000 0.000 0.254 346 K C 0.357 176.958 176.600 0.002 0.000 0.936 346 K CA -0.073 56.204 56.287 -0.016 0.000 0.801 346 K CB 1.805 34.295 32.500 -0.016 0.000 1.139 346 K HN 0.767 nan 8.250 nan 0.000 0.424 347 A N 3.264 126.081 122.820 -0.006 0.000 2.540 347 A HA 0.178 4.498 4.320 -0.000 0.000 0.239 347 A C 1.140 178.761 177.584 0.061 0.000 1.061 347 A CA 0.010 52.061 52.037 0.024 0.000 0.758 347 A CB -0.450 18.549 19.000 -0.002 0.000 0.991 347 A HN 0.868 nan 8.150 nan 0.000 0.502 348 I N 0.089 120.731 120.570 0.121 0.000 4.025 348 I HA 0.503 4.673 4.170 -0.000 0.000 0.336 348 I C 0.845 177.049 176.117 0.144 0.000 1.390 348 I CA 0.302 61.677 61.300 0.124 0.000 1.099 348 I CB -0.030 38.058 38.000 0.148 0.000 1.049 348 I HN 1.030 nan 8.210 nan 0.000 0.394 349 G N 2.326 111.219 108.800 0.156 0.000 2.248 349 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 349 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 349 G C -0.383 174.646 174.900 0.216 0.000 1.082 349 G CA 0.535 45.720 45.100 0.142 0.000 0.863 349 G HN 0.831 nan 8.290 nan 0.000 0.495 350 H N -0.509 118.656 119.070 0.158 0.000 2.782 350 H HA 0.638 5.194 4.556 -0.000 0.000 0.347 350 H C 0.569 176.079 175.328 0.303 0.000 1.038 350 H CA -0.082 56.067 56.048 0.168 0.000 1.255 350 H CB 1.751 31.551 29.762 0.063 0.000 1.623 350 H HN 0.424 nan 8.280 nan 0.000 0.525 351 S N 3.113 118.712 115.700 -0.169 0.000 2.843 351 S HA 0.341 4.811 4.470 -0.000 0.000 0.249 351 S C -0.291 174.251 174.600 -0.096 0.000 1.047 351 S CA -0.710 57.462 58.200 -0.045 0.000 1.042 351 S CB -0.039 63.153 63.200 -0.013 0.000 0.936 351 S HN 0.652 nan 8.310 nan 0.000 0.531 352 E N 0.744 120.792 120.200 -0.253 0.000 2.263 352 E HA 0.457 4.807 4.350 -0.000 0.000 0.264 352 E C 0.056 176.831 176.600 0.292 0.000 0.923 352 E CA -0.752 55.619 56.400 -0.048 0.000 0.802 352 E CB 1.753 31.390 29.700 -0.105 0.000 1.228 352 E HN 0.244 nan 8.360 nan 0.000 0.417 353 S N -0.061 115.841 115.700 0.336 0.000 2.423 353 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 353 S C 0.884 175.838 174.600 0.590 0.000 1.014 353 S CA 0.193 58.683 58.200 0.483 0.000 0.965 353 S CB 0.052 63.491 63.200 0.399 0.000 0.785 353 S HN 0.230 nan 8.310 nan 0.000 0.495 354 V N 2.784 122.951 119.914 0.421 0.000 2.370 354 V HA 0.435 4.555 4.120 -0.000 0.000 0.283 354 V C -0.351 175.861 176.094 0.195 0.000 1.023 354 V CA -0.683 61.795 62.300 0.297 0.000 0.857 354 V CB 1.537 33.461 31.823 0.168 0.000 0.985 354 V HN 0.429 nan 8.190 nan 0.000 0.443 355 L N 6.289 127.411 121.223 -0.169 0.000 2.296 355 L HA 0.676 5.016 4.340 -0.000 0.000 0.286 355 L C -0.117 176.555 176.870 -0.331 0.000 1.023 355 L CA -0.568 53.922 54.840 -0.583 0.000 0.812 355 L CB 1.068 42.323 42.059 -1.341 0.000 1.223 355 L HN 0.713 nan 8.230 nan 0.000 0.421 356 R N 5.798 126.101 120.500 -0.329 0.000 2.437 356 R HA 0.547 4.887 4.340 -0.000 0.000 0.310 356 R C -1.217 174.959 176.300 -0.206 0.000 0.955 356 R CA -0.586 55.386 56.100 -0.215 0.000 0.851 356 R CB 1.249 31.460 30.300 -0.148 0.000 1.161 356 R HN 0.709 nan 8.270 nan 0.000 0.446 357 I N 6.004 126.480 120.570 -0.156 0.000 2.291 357 I HA 0.071 4.241 4.170 -0.000 0.000 0.290 357 I C 1.432 177.498 176.117 -0.085 0.000 1.050 357 I CA -0.545 60.694 61.300 -0.101 0.000 1.245 357 I CB 1.572 39.539 38.000 -0.055 0.000 1.405 357 I HN 0.762 nan 8.210 nan 0.000 0.478 358 E N 3.684 123.844 120.200 -0.066 0.000 2.086 358 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 358 E C 0.616 177.197 176.600 -0.033 0.000 1.012 358 E CA 1.239 57.610 56.400 -0.048 0.000 0.812 358 E CB -0.179 29.501 29.700 -0.033 0.000 0.743 358 E HN 0.443 nan 8.360 nan 0.000 0.453 359 S N 0.543 116.234 115.700 -0.015 0.000 2.721 359 S HA 0.414 4.884 4.470 -0.000 0.000 0.264 359 S C -0.857 173.762 174.600 0.032 0.000 1.161 359 S CA -0.727 57.477 58.200 0.008 0.000 1.113 359 S CB 0.639 63.851 63.200 0.019 0.000 1.079 359 S HN 0.094 nan 8.310 nan 0.000 0.479 360 V N 6.072 126.000 119.914 0.024 0.000 2.715 360 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 360 V C 0.405 176.573 176.094 0.123 0.000 1.054 360 V CA 0.071 62.392 62.300 0.037 0.000 1.077 360 V CB 0.741 32.546 31.823 -0.029 0.000 0.972 360 V HN 0.858 nan 8.190 nan 0.000 0.484 361 K N 3.149 123.641 120.400 0.153 0.000 2.480 361 K HA 0.509 4.829 4.320 -0.000 0.000 0.258 361 K C 0.775 177.523 176.600 0.246 0.000 0.990 361 K CA -0.945 55.505 56.287 0.271 0.000 0.857 361 K CB 1.946 34.552 32.500 0.175 0.000 1.384 361 K HN 0.280 nan 8.250 nan 0.000 0.446 362 K N 1.011 121.619 120.400 0.347 0.000 2.097 362 K HA -0.301 4.019 4.320 -0.000 0.000 0.214 362 K C 1.480 178.176 176.600 0.160 0.000 1.052 362 K CA 2.687 59.150 56.287 0.293 0.000 0.932 362 K CB -0.127 32.521 32.500 0.247 0.000 0.716 362 K HN 0.768 nan 8.250 nan 0.000 0.455 363 E N -0.629 119.648 120.200 0.128 0.000 2.502 363 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 363 E C 0.713 177.370 176.600 0.096 0.000 1.062 363 E CA 0.672 57.126 56.400 0.090 0.000 0.867 363 E CB 0.141 29.880 29.700 0.065 0.000 0.888 363 E HN 0.330 nan 8.360 nan 0.000 0.510 364 D N 2.183 122.661 120.400 0.131 0.000 2.312 364 D HA -0.097 4.543 4.640 -0.000 0.000 0.211 364 D C 0.474 176.916 176.300 0.237 0.000 0.964 364 D CA 0.752 54.869 54.000 0.194 0.000 0.877 364 D CB -0.025 40.889 40.800 0.189 0.000 0.924 364 D HN 0.458 nan 8.370 nan 0.000 0.515 365 K N 0.417 120.912 120.400 0.158 0.000 2.380 365 K HA 0.358 4.678 4.320 -0.000 0.000 0.267 365 K C 0.668 177.348 176.600 0.134 0.000 0.990 365 K CA -0.060 56.325 56.287 0.164 0.000 0.946 365 K CB 1.011 33.583 32.500 0.121 0.000 0.937 365 K HN 0.019 nan 8.250 nan 0.000 0.491 366 G N 0.873 109.768 108.800 0.159 0.000 2.302 366 G HA2 0.080 4.040 3.960 -0.000 0.000 0.276 366 G HA3 0.080 4.040 3.960 -0.000 0.000 0.276 366 G C -1.365 173.555 174.900 0.034 0.000 1.316 366 G CA -0.919 44.213 45.100 0.054 0.000 0.988 366 G HN 0.458 nan 8.290 nan 0.000 0.479 367 M N 0.259 119.803 119.600 -0.092 0.000 2.300 367 M HA 0.613 5.093 4.480 -0.000 0.000 0.348 367 M C -1.036 175.138 176.300 -0.209 0.000 1.151 367 M CA -0.708 54.570 55.300 -0.036 0.000 1.046 367 M CB 0.781 33.367 32.600 -0.024 0.000 1.647 367 M HN 0.512 nan 8.290 nan 0.000 0.451 368 Y N 0.991 121.263 120.300 -0.047 0.000 2.468 368 Y HA 0.553 5.103 4.550 -0.000 0.000 0.342 368 Y C 0.032 175.959 175.900 0.046 0.000 1.021 368 Y CA -0.549 57.517 58.100 -0.057 0.000 1.079 368 Y CB 1.973 40.186 38.460 -0.413 0.000 1.226 368 Y HN 0.549 nan 8.280 nan 0.000 0.460 369 Q N 1.136 121.101 119.800 0.275 0.000 2.421 369 Q HA 0.538 4.878 4.340 -0.000 0.000 0.280 369 Q C -1.675 174.295 176.000 -0.051 0.000 1.085 369 Q CA -0.873 55.003 55.803 0.121 0.000 0.807 369 Q CB 3.169 32.004 28.738 0.161 0.000 1.405 369 Q HN 0.729 nan 8.270 nan 0.000 0.419 370 C N 1.920 120.942 119.300 -0.464 0.000 2.351 370 C HA 0.738 5.198 4.460 -0.000 0.000 0.326 370 C C -1.341 173.407 174.990 -0.402 0.000 1.272 370 C CA -0.341 58.168 59.018 -0.849 0.000 1.650 370 C CB -0.338 26.691 27.740 -1.185 0.000 2.257 370 C HN 0.699 nan 8.230 nan 0.000 0.505 371 F N 4.723 124.458 119.950 -0.359 0.000 2.495 371 F HA 0.581 5.108 4.527 0.000 0.000 0.327 371 F C 0.311 175.969 175.800 -0.235 0.000 1.103 371 F CA -0.492 57.380 58.000 -0.214 0.000 0.949 371 F CB 1.994 40.913 39.000 -0.135 0.000 1.142 371 F HN 0.555 nan 8.300 nan 0.000 0.457 372 V N 1.826 121.697 119.914 -0.072 0.000 2.448 372 V HA 0.778 4.898 4.120 -0.000 0.000 0.295 372 V C -0.580 175.480 176.094 -0.057 0.000 1.025 372 V CA -0.774 61.436 62.300 -0.150 0.000 0.859 372 V CB 1.637 33.289 31.823 -0.285 0.000 0.988 372 V HN 0.823 nan 8.190 nan 0.000 0.431 373 R N 3.576 124.041 120.500 -0.059 0.000 2.795 373 R HA 0.690 5.030 4.340 -0.000 0.000 0.275 373 R C -0.840 175.440 176.300 -0.034 0.000 0.981 373 R CA -0.640 55.452 56.100 -0.014 0.000 0.917 373 R CB 2.287 32.594 30.300 0.012 0.000 1.202 373 R HN 1.032 nan 8.270 nan 0.000 0.469 374 N N -1.120 117.571 118.700 -0.015 0.000 3.379 374 N HA 0.194 4.934 4.740 -0.000 0.000 0.350 374 N C -0.306 175.198 175.510 -0.010 0.000 1.553 374 N CA -0.704 52.336 53.050 -0.017 0.000 0.712 374 N CB 0.089 38.564 38.487 -0.021 0.000 1.880 374 N HN 0.243 nan 8.380 nan 0.000 0.648 375 D N -1.134 119.256 120.400 -0.018 0.000 2.264 375 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 375 D C 1.000 177.273 176.300 -0.044 0.000 0.966 375 D CA 0.916 54.903 54.000 -0.022 0.000 0.864 375 D CB 0.174 40.959 40.800 -0.025 0.000 0.933 375 D HN 0.323 nan 8.370 nan 0.000 0.499 376 R N -0.145 120.324 120.500 -0.053 0.000 2.316 376 R HA 0.298 4.638 4.340 -0.000 0.000 0.201 376 R C 0.436 176.692 176.300 -0.073 0.000 0.888 376 R CA 0.205 56.249 56.100 -0.095 0.000 1.041 376 R CB 1.070 31.319 30.300 -0.086 0.000 1.115 376 R HN 0.243 nan 8.270 nan 0.000 0.559 377 E N 0.002 120.194 120.200 -0.013 0.000 2.433 377 E HA 0.383 4.733 4.350 -0.000 0.000 0.273 377 E C -1.020 175.613 176.600 0.056 0.000 0.950 377 E CA -0.648 55.767 56.400 0.026 0.000 0.796 377 E CB 2.479 32.184 29.700 0.008 0.000 1.330 377 E HN 0.001 nan 8.360 nan 0.000 0.455 378 S N -0.423 115.321 115.700 0.073 0.000 2.556 378 S HA 0.877 5.347 4.470 -0.000 0.000 0.271 378 S C -1.428 173.192 174.600 0.034 0.000 1.135 378 S CA -0.757 57.494 58.200 0.084 0.000 0.858 378 S CB 1.929 65.229 63.200 0.166 0.000 1.114 378 S HN 0.654 nan 8.310 nan 0.000 0.468 379 A N 1.200 124.009 122.820 -0.019 0.000 2.520 379 A HA 0.880 5.200 4.320 -0.000 0.000 0.298 379 A C -1.069 176.346 177.584 -0.282 0.000 1.051 379 A CA -0.744 51.228 52.037 -0.108 0.000 0.690 379 A CB 1.661 20.615 19.000 -0.075 0.000 1.281 379 A HN 1.213 nan 8.150 nan 0.000 0.402 380 E N 0.645 120.595 120.200 -0.417 0.000 2.336 380 E HA 0.864 5.214 4.350 -0.000 0.000 0.267 380 E C -0.572 175.815 176.600 -0.354 0.000 0.906 380 E CA -0.317 55.661 56.400 -0.703 0.000 0.781 380 E CB 1.898 30.812 29.700 -1.309 0.000 1.261 380 E HN 1.372 nan 8.360 nan 0.000 0.436 381 A N 0.952 123.584 122.820 -0.314 0.000 2.454 381 A HA 0.820 5.140 4.320 -0.000 0.000 0.302 381 A C -0.677 176.846 177.584 -0.101 0.000 1.079 381 A CA -0.333 51.620 52.037 -0.140 0.000 0.731 381 A CB 1.516 20.459 19.000 -0.095 0.000 1.299 381 A HN 1.018 nan 8.150 nan 0.000 0.413 382 S N -0.247 115.448 115.700 -0.008 0.000 2.634 382 S HA 0.961 5.431 4.470 -0.000 0.000 0.296 382 S C -0.455 174.201 174.600 0.094 0.000 1.104 382 S CA -0.147 58.076 58.200 0.038 0.000 0.920 382 S CB 1.873 65.085 63.200 0.021 0.000 1.111 382 S HN 2.411 nan 8.310 nan 0.000 0.493 383 A N 0.363 123.266 122.820 0.139 0.000 2.589 383 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 383 A C -1.231 176.495 177.584 0.237 0.000 1.062 383 A CA -0.648 51.514 52.037 0.208 0.000 0.686 383 A CB 1.480 20.685 19.000 0.342 0.000 1.282 383 A HN 0.906 nan 8.150 nan 0.000 0.404 384 E N 0.760 121.100 120.200 0.233 0.000 2.179 384 E HA 0.562 4.912 4.350 -0.000 0.000 0.275 384 E C -1.655 175.133 176.600 0.315 0.000 0.945 384 E CA -0.713 55.824 56.400 0.229 0.000 0.792 384 E CB 1.438 31.191 29.700 0.087 0.000 1.125 384 E HN 0.566 nan 8.360 nan 0.000 0.397 385 L N 4.375 125.824 121.223 0.376 0.000 2.272 385 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 385 L C -1.022 175.939 176.870 0.151 0.000 1.032 385 L CA -0.139 54.877 54.840 0.294 0.000 0.810 385 L CB 0.855 43.180 42.059 0.443 0.000 1.205 385 L HN 0.434 nan 8.230 nan 0.000 0.422 386 K N 5.436 125.867 120.400 0.051 0.000 2.203 386 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 386 K C -1.089 175.476 176.600 -0.058 0.000 0.944 386 K CA -0.836 55.452 56.287 0.002 0.000 0.829 386 K CB 1.982 34.462 32.500 -0.034 0.000 1.125 386 K HN 0.525 nan 8.250 nan 0.000 0.430 387 L N 1.094 122.261 121.223 -0.093 0.000 2.379 387 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 387 L C 0.897 177.638 176.870 -0.214 0.000 1.084 387 L CA -0.550 54.136 54.840 -0.257 0.000 0.802 387 L CB 1.221 43.035 42.059 -0.409 0.000 1.175 387 L HN 0.742 nan 8.230 nan 0.000 0.448 388 G N 0.000 108.637 108.800 -0.272 0.000 5.446 388 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 388 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 388 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925