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 1frv_1_D DATA FIRST_RESID 7 DATA SEQUENCE NKIVVDPITR IEGHLRIEVE VEGGKIKNAW SMSTLFRGLE MILKGRDPRD DATA SEQUENCE AQHFTQRACG VCTYVHALAS VRAVDNCVGV KIPENATLMR NLTMGAQYMH DATA SEQUENCE DHLVHFYHLH ALDWVNVANA LNADPAKAAR LANDLSPRKT TTESLKAVQA DATA SEQUENCE KVKALVESGQ LGIFTNAYFL GGHPAYVLPA EVDLIATAHY LEALRVQVKA DATA SEQUENCE ARAMAIFGAK NPHTQFTVVG GCTNYDSLRP ERIAEFRKLY KEVREFIEQV DATA SEQUENCE YITDLLAVAG FYKNWAGIGK TSNFLTCGEF PTDEYDLNSR YTPQGVIWGN DATA SEQUENCE DLSKVDDFNP DLIEEHVKYS WYEGADAHHP YKGVTKPKWT EFHGEDRYSW DATA SEQUENCE MKAPRYKGEA FEVGPLASVL VAYAKKHEPT VKAVDLVLKT LGVGPEALFS DATA SEQUENCE TLGRTAARGI QCLTAAQEVE VWLDKLEANV KAGKDDLYTD WQYPTESQGV DATA SEQUENCE GFVNAPRGML SHWIVQRGGK IENFQHVVPS TWNLGPRCAE RKLSAVEQAL DATA SEQUENCE IGTPIADPKR PVEILRTVHS YDPCIACGVH 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.528 175.510 0.030 0.000 1.280 7 N CA 0.000 53.059 53.050 0.015 0.000 0.885 7 N CB 0.000 38.495 38.487 0.014 0.000 1.341 8 K N 0.318 120.733 120.400 0.025 0.000 2.501 8 K HA 0.714 5.031 4.320 -0.004 0.000 0.252 8 K C -1.458 175.165 176.600 0.038 0.000 0.934 8 K CA -0.733 55.580 56.287 0.042 0.000 0.797 8 K CB 1.611 34.125 32.500 0.023 0.000 1.270 8 K HN 0.509 nan 8.250 nan 0.000 0.431 9 I N 0.472 121.076 120.570 0.057 0.000 2.493 9 I HA 0.541 4.709 4.170 -0.004 0.000 0.298 9 I C -0.714 175.444 176.117 0.070 0.000 0.998 9 I CA -1.557 59.776 61.300 0.055 0.000 1.137 9 I CB 2.021 40.052 38.000 0.051 0.000 1.310 9 I HN 0.293 nan 8.210 nan 0.000 0.445 10 V N 5.463 125.418 119.914 0.067 0.000 2.409 10 V HA 0.252 4.370 4.120 -0.004 0.000 0.290 10 V C -0.156 175.995 176.094 0.095 0.000 1.017 10 V CA -0.736 61.610 62.300 0.077 0.000 0.841 10 V CB 1.733 33.592 31.823 0.059 0.000 1.003 10 V HN 0.605 nan 8.190 nan 0.000 0.426 11 V N 4.343 124.322 119.914 0.108 0.000 2.270 11 V HA 0.596 4.714 4.120 -0.004 0.000 0.263 11 V C -0.851 175.322 176.094 0.130 0.000 1.066 11 V CA 0.113 62.488 62.300 0.125 0.000 0.857 11 V CB 0.985 32.888 31.823 0.135 0.000 1.099 11 V HN 0.964 nan 8.190 nan 0.000 0.476 12 D N 7.635 128.113 120.400 0.130 0.000 2.620 12 D HA 0.581 5.219 4.640 -0.004 0.000 0.252 12 D C -2.088 174.291 176.300 0.132 0.000 1.207 12 D CA -1.162 52.925 54.000 0.145 0.000 0.884 12 D CB 2.457 43.353 40.800 0.161 0.000 1.262 12 D HN 0.502 nan 8.370 nan 0.000 0.552 13 P HA 0.342 nan 4.420 nan 0.000 0.279 13 P C 0.355 177.721 177.300 0.110 0.000 1.282 13 P CA -0.596 62.572 63.100 0.114 0.000 0.788 13 P CB 1.092 32.836 31.700 0.073 0.000 1.139 14 I N -0.160 120.480 120.570 0.116 0.000 3.864 14 I HA -0.017 4.150 4.170 -0.004 0.000 0.326 14 I C 1.865 178.089 176.117 0.178 0.000 1.444 14 I CA 0.338 61.724 61.300 0.144 0.000 1.195 14 I CB -1.744 36.356 38.000 0.167 0.000 1.124 14 I HN 0.609 nan 8.210 nan 0.000 0.407 15 T N 1.945 116.566 114.554 0.111 0.000 8.522 15 T HA -0.405 3.943 4.350 -0.004 0.000 0.276 15 T C 1.418 176.178 174.700 0.100 0.000 1.619 15 T CA 2.134 64.284 62.100 0.083 0.000 1.664 15 T CB -0.447 68.447 68.868 0.043 0.000 1.951 15 T HN 0.455 nan 8.240 nan 0.000 0.595 16 R N 2.250 122.847 120.500 0.160 0.000 4.860 16 R HA 0.441 4.779 4.340 -0.004 0.000 0.191 16 R C 0.325 176.536 176.300 -0.149 0.000 1.936 16 R CA 0.335 56.393 56.100 -0.071 0.000 1.609 16 R CB -0.899 29.245 30.300 -0.260 0.000 1.392 16 R HN 0.639 nan 8.270 nan 0.000 0.844 17 I N -4.035 116.561 120.570 0.044 0.000 3.191 17 I HA 0.462 4.630 4.170 -0.004 0.000 0.313 17 I C -0.796 175.361 176.117 0.068 0.000 1.193 17 I CA -1.240 60.117 61.300 0.095 0.000 0.968 17 I CB 2.137 40.249 38.000 0.188 0.000 1.262 17 I HN -0.120 nan 8.210 nan 0.000 0.456 18 E N 2.619 122.869 120.200 0.084 0.000 2.229 18 E HA 0.578 4.925 4.350 -0.004 0.000 0.283 18 E C 0.095 176.749 176.600 0.091 0.000 1.030 18 E CA 0.888 57.331 56.400 0.072 0.000 0.836 18 E CB 0.926 30.673 29.700 0.077 0.000 1.068 18 E HN 1.093 nan 8.360 nan 0.000 0.401 19 G N 4.267 113.104 108.800 0.062 0.000 2.698 19 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.225 19 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.225 19 G C -1.119 173.760 174.900 -0.035 0.000 1.345 19 G CA -0.411 44.754 45.100 0.108 0.000 0.871 19 G HN 0.729 nan 8.290 nan 0.000 0.540 20 H N 0.011 119.173 119.070 0.153 0.000 2.787 20 H HA 0.648 5.201 4.556 -0.004 0.000 0.275 20 H C 0.582 176.038 175.328 0.215 0.000 1.183 20 H CA -0.467 55.687 56.048 0.176 0.000 1.290 20 H CB 1.012 30.881 29.762 0.177 0.000 1.438 20 H HN 0.563 nan 8.280 nan 0.000 0.487 21 L N 3.074 124.443 121.223 0.244 0.000 2.341 21 L HA 0.689 5.026 4.340 -0.004 0.000 0.267 21 L C -0.709 176.296 176.870 0.226 0.000 1.009 21 L CA -0.994 53.991 54.840 0.242 0.000 0.819 21 L CB 2.060 44.245 42.059 0.210 0.000 1.323 21 L HN 0.691 nan 8.230 nan 0.000 0.425 22 R N 4.367 125.003 120.500 0.226 0.000 2.508 22 R HA 0.479 4.817 4.340 -0.004 0.000 0.283 22 R C -1.892 174.514 176.300 0.178 0.000 1.120 22 R CA -0.601 55.616 56.100 0.195 0.000 0.958 22 R CB 1.549 31.976 30.300 0.212 0.000 1.215 22 R HN 0.637 nan 8.270 nan 0.000 0.427 23 I N 0.041 120.707 120.570 0.159 0.000 2.378 23 I HA 0.532 4.699 4.170 -0.004 0.000 0.291 23 I C -0.817 175.393 176.117 0.154 0.000 0.992 23 I CA -0.267 61.133 61.300 0.167 0.000 1.154 23 I CB 2.063 40.155 38.000 0.153 0.000 1.315 23 I HN 0.546 nan 8.210 nan 0.000 0.448 24 E N 5.958 126.274 120.200 0.194 0.000 2.158 24 E HA 0.611 4.959 4.350 -0.004 0.000 0.271 24 E C -1.079 175.723 176.600 0.336 0.000 0.911 24 E CA -0.971 55.547 56.400 0.197 0.000 0.767 24 E CB 2.570 32.336 29.700 0.109 0.000 1.120 24 E HN 0.677 nan 8.360 nan 0.000 0.405 25 V N 0.340 120.400 119.914 0.243 0.000 2.656 25 V HA 0.556 4.674 4.120 -0.004 0.000 0.307 25 V C -0.682 175.543 176.094 0.218 0.000 1.051 25 V CA -1.050 61.379 62.300 0.216 0.000 0.893 25 V CB 1.825 33.711 31.823 0.105 0.000 0.999 25 V HN 0.639 nan 8.190 nan 0.000 0.426 26 E N 3.565 123.911 120.200 0.243 0.000 2.092 26 E HA 0.632 4.980 4.350 -0.004 0.000 0.271 26 E C -1.491 175.153 176.600 0.074 0.000 0.919 26 E CA -0.479 56.033 56.400 0.187 0.000 0.760 26 E CB 1.577 31.447 29.700 0.284 0.000 1.106 26 E HN 0.702 nan 8.360 nan 0.000 0.408 27 V N 4.850 124.797 119.914 0.054 0.000 2.495 27 V HA 0.402 4.519 4.120 -0.004 0.000 0.298 27 V C -0.599 175.506 176.094 0.019 0.000 1.031 27 V CA -0.692 61.624 62.300 0.026 0.000 0.871 27 V CB 1.852 33.690 31.823 0.024 0.000 0.988 27 V HN 0.769 nan 8.190 nan 0.000 0.432 28 E N 3.252 123.457 120.200 0.009 0.000 2.235 28 E HA 0.549 4.897 4.350 -0.004 0.000 0.252 28 E C 0.404 177.004 176.600 -0.001 0.000 0.886 28 E CA -0.037 56.366 56.400 0.005 0.000 0.767 28 E CB 1.582 31.284 29.700 0.003 0.000 1.205 28 E HN 1.031 nan 8.360 nan 0.000 0.421 29 G N 2.393 111.193 108.800 -0.001 0.000 2.248 29 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.263 29 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.263 29 G C 0.769 175.665 174.900 -0.006 0.000 1.082 29 G CA 0.152 45.249 45.100 -0.004 0.000 0.863 29 G HN 1.157 nan 8.290 nan 0.000 0.495 30 G N -0.329 108.469 108.800 -0.003 0.000 5.005 30 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.251 30 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.251 30 G C 0.906 175.803 174.900 -0.004 0.000 1.536 30 G CA 0.829 45.927 45.100 -0.004 0.000 1.060 30 G HN 1.176 nan 8.290 nan 0.000 0.683 31 K N 0.629 121.021 120.400 -0.012 0.000 2.168 31 K HA 0.384 4.701 4.320 -0.004 0.000 0.244 31 K C 0.332 176.927 176.600 -0.007 0.000 1.065 31 K CA 0.353 56.630 56.287 -0.016 0.000 0.808 31 K CB 0.399 32.885 32.500 -0.024 0.000 1.080 31 K HN 0.401 nan 8.250 nan 0.000 0.526 32 I N 1.390 121.955 120.570 -0.009 0.000 2.359 32 I HA 0.034 4.202 4.170 -0.004 0.000 0.294 32 I C 1.102 177.201 176.117 -0.030 0.000 0.987 32 I CA -0.273 61.021 61.300 -0.010 0.000 1.225 32 I CB 1.718 39.718 38.000 0.000 0.000 1.366 32 I HN 0.596 nan 8.210 nan 0.000 0.466 33 K N 5.219 125.599 120.400 -0.033 0.000 2.017 33 K HA -0.013 4.305 4.320 -0.004 0.000 0.207 33 K C 1.162 177.694 176.600 -0.114 0.000 1.035 33 K CA 1.584 57.841 56.287 -0.050 0.000 0.947 33 K CB 0.067 32.556 32.500 -0.019 0.000 0.749 33 K HN 0.629 nan 8.250 nan 0.000 0.443 34 N N -1.625 116.967 118.700 -0.180 0.000 3.189 34 N HA 0.355 5.093 4.740 -0.004 0.000 0.204 34 N C -1.612 173.514 175.510 -0.640 0.000 1.231 34 N CA 0.755 53.542 53.050 -0.438 0.000 1.130 34 N CB 1.125 39.260 38.487 -0.587 0.000 1.393 34 N HN 0.368 nan 8.380 nan 0.000 0.540 35 A N -1.392 120.847 122.820 -0.969 0.000 2.435 35 A HA 0.054 4.372 4.320 -0.004 0.000 0.686 35 A C -1.469 175.557 177.584 -0.929 0.000 0.138 35 A CA -0.021 51.665 52.037 -0.585 0.000 0.024 35 A CB -1.474 17.389 19.000 -0.228 0.000 3.974 35 A HN 0.369 nan 8.150 nan 0.000 0.548 36 W N 0.341 121.607 121.300 -0.055 0.000 3.032 36 W HA 0.625 5.283 4.660 -0.004 0.000 0.335 36 W C 0.277 176.890 176.519 0.157 0.000 1.154 36 W CA -0.401 56.921 57.345 -0.037 0.000 1.204 36 W CB 2.506 31.726 29.460 -0.400 0.000 1.416 36 W HN 1.190 nan 8.180 nan 0.000 0.521 37 S N 3.024 119.056 115.700 0.552 0.000 2.457 37 S HA 0.420 4.887 4.470 -0.004 0.000 0.216 37 S C -0.304 174.440 174.600 0.240 0.000 1.392 37 S CA -0.544 57.841 58.200 0.308 0.000 1.102 37 S CB -0.513 62.780 63.200 0.154 0.000 1.114 37 S HN 0.348 nan 8.310 nan 0.000 0.484 38 M N 2.829 122.595 119.600 0.276 0.000 2.146 38 M HA 0.339 4.817 4.480 -0.004 0.000 0.352 38 M C 0.262 176.719 176.300 0.261 0.000 1.343 38 M CA -0.093 55.337 55.300 0.215 0.000 1.115 38 M CB 0.929 33.672 32.600 0.238 0.000 1.657 38 M HN 0.255 nan 8.290 nan 0.000 0.471 39 S N 1.424 117.284 115.700 0.267 0.000 2.585 39 S HA 0.468 4.936 4.470 -0.004 0.000 0.277 39 S C 0.391 175.320 174.600 0.548 0.000 1.241 39 S CA -0.546 57.869 58.200 0.359 0.000 1.041 39 S CB 1.430 64.826 63.200 0.326 0.000 0.987 39 S HN 0.738 nan 8.310 nan 0.000 0.512 40 T N 2.428 117.309 114.554 0.545 0.000 4.152 40 T HA 0.407 4.755 4.350 -0.004 0.000 0.237 40 T C -1.445 173.521 174.700 0.442 0.000 0.971 40 T CA -0.167 62.322 62.100 0.648 0.000 1.328 40 T CB -0.398 68.824 68.868 0.590 0.000 0.912 40 T HN 0.419 nan 8.240 nan 0.000 0.587 41 L N 1.273 122.691 121.223 0.326 0.000 2.549 41 L HA 0.771 5.108 4.340 -0.004 0.000 0.259 41 L C -2.413 174.296 176.870 -0.268 0.000 0.934 41 L CA -0.747 54.063 54.840 -0.050 0.000 0.865 41 L CB 1.714 43.701 42.059 -0.121 0.000 1.352 41 L HN 0.171 nan 8.230 nan 0.000 0.410 42 F N 4.551 124.046 119.950 -0.759 0.000 2.460 42 F HA 0.613 5.138 4.527 -0.004 0.000 0.341 42 F C 0.695 176.222 175.800 -0.455 0.000 1.130 42 F CA -0.356 57.117 58.000 -0.877 0.000 0.962 42 F CB 1.645 39.720 39.000 -1.542 0.000 1.171 42 F HN 0.650 nan 8.300 nan 0.000 0.436 43 R N 2.393 122.406 120.500 -0.812 0.000 2.084 43 R HA 0.321 4.658 4.340 -0.004 0.000 0.209 43 R C 0.552 176.396 176.300 -0.760 0.000 1.173 43 R CA 0.599 56.355 56.100 -0.574 0.000 1.053 43 R CB 0.115 30.247 30.300 -0.280 0.000 0.948 43 R HN 0.871 nan 8.270 nan 0.000 0.460 44 G N 1.114 109.328 108.800 -0.977 0.000 2.270 44 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.224 44 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.224 44 G C 0.238 174.979 174.900 -0.265 0.000 1.079 44 G CA -0.223 44.441 45.100 -0.728 0.000 0.807 44 G HN 0.087 nan 8.290 nan 0.000 0.492 45 L N 0.003 121.125 121.223 -0.167 0.000 2.191 45 L HA 0.056 4.394 4.340 -0.004 0.000 0.212 45 L C 2.550 179.400 176.870 -0.035 0.000 1.103 45 L CA 2.395 57.217 54.840 -0.030 0.000 0.769 45 L CB -0.299 41.788 42.059 0.047 0.000 0.908 45 L HN 0.557 nan 8.230 nan 0.000 0.438 46 E N -1.315 118.835 120.200 -0.083 0.000 2.204 46 E HA -0.180 4.167 4.350 -0.004 0.000 0.194 46 E C 2.054 178.690 176.600 0.059 0.000 0.989 46 E CA 0.931 57.353 56.400 0.036 0.000 0.824 46 E CB -0.044 29.701 29.700 0.075 0.000 0.756 46 E HN 0.468 nan 8.360 nan 0.000 0.477 47 M N -0.121 119.491 119.600 0.019 0.000 2.131 47 M HA -0.022 4.456 4.480 -0.004 0.000 0.253 47 M C 2.122 178.413 176.300 -0.016 0.000 1.107 47 M CA 0.890 56.205 55.300 0.026 0.000 1.147 47 M CB -0.177 32.450 32.600 0.045 0.000 1.279 47 M HN 0.002 nan 8.290 nan 0.000 0.432 48 I N 0.552 121.103 120.570 -0.032 0.000 2.188 48 I HA -0.375 3.792 4.170 -0.004 0.000 0.246 48 I C 2.232 178.241 176.117 -0.179 0.000 1.033 48 I CA 1.386 62.657 61.300 -0.049 0.000 1.307 48 I CB -0.632 37.399 38.000 0.051 0.000 1.005 48 I HN 0.307 nan 8.210 nan 0.000 0.421 49 L N 0.895 121.982 121.223 -0.228 0.000 2.450 49 L HA -0.074 4.264 4.340 -0.004 0.000 0.224 49 L C 1.214 177.954 176.870 -0.216 0.000 1.149 49 L CA 1.183 55.806 54.840 -0.362 0.000 0.816 49 L CB -0.699 41.190 42.059 -0.283 0.000 0.932 49 L HN 0.041 nan 8.230 nan 0.000 0.449 50 K N -0.431 119.906 120.400 -0.105 0.000 2.511 50 K HA 0.262 4.580 4.320 -0.004 0.000 0.280 50 K C 1.407 177.967 176.600 -0.065 0.000 1.008 50 K CA 1.074 57.334 56.287 -0.045 0.000 1.050 50 K CB -0.053 32.439 32.500 -0.012 0.000 0.889 50 K HN 0.311 nan 8.250 nan 0.000 0.484 51 G N 3.484 112.260 108.800 -0.039 0.000 2.412 51 G HA2 -0.399 3.559 3.960 -0.004 0.000 0.252 51 G HA3 -0.399 3.559 3.960 -0.004 0.000 0.252 51 G C 0.157 175.022 174.900 -0.057 0.000 1.038 51 G CA 0.651 45.728 45.100 -0.039 0.000 0.628 51 G HN 0.674 nan 8.290 nan 0.000 0.531 52 R N 1.038 121.475 120.500 -0.104 0.000 2.924 52 R HA 0.340 4.677 4.340 -0.004 0.000 0.272 52 R C 0.186 176.450 176.300 -0.060 0.000 1.012 52 R CA 0.326 56.358 56.100 -0.113 0.000 1.171 52 R CB 0.129 30.283 30.300 -0.244 0.000 1.086 52 R HN 0.367 nan 8.270 nan 0.000 0.489 53 D N 1.380 121.775 120.400 -0.008 0.000 2.346 53 D HA 0.055 4.693 4.640 -0.004 0.000 0.260 53 D C -1.574 174.780 176.300 0.090 0.000 1.252 53 D CA -2.007 52.043 54.000 0.083 0.000 0.895 53 D CB 0.960 41.844 40.800 0.140 0.000 1.097 53 D HN 0.136 nan 8.370 nan 0.000 0.489 54 P HA -0.221 nan 4.420 nan 0.000 0.218 54 P C 0.968 178.358 177.300 0.150 0.000 1.150 54 P CA 1.152 64.313 63.100 0.103 0.000 0.841 54 P CB 0.096 31.860 31.700 0.107 0.000 0.784 55 R N -0.853 119.806 120.500 0.264 0.000 2.341 55 R HA -0.099 4.239 4.340 -0.004 0.000 0.213 55 R C 1.034 177.456 176.300 0.203 0.000 1.082 55 R CA 1.023 57.275 56.100 0.253 0.000 1.017 55 R CB -0.416 30.080 30.300 0.327 0.000 0.860 55 R HN 0.237 nan 8.270 nan 0.000 0.473 56 D N -0.587 119.915 120.400 0.171 0.000 2.388 56 D HA 0.126 4.764 4.640 -0.004 0.000 0.208 56 D C 1.531 177.925 176.300 0.157 0.000 1.035 56 D CA 0.485 54.625 54.000 0.233 0.000 0.875 56 D CB 0.239 41.145 40.800 0.178 0.000 0.984 56 D HN 0.113 nan 8.370 nan 0.000 0.508 57 A N 1.556 124.349 122.820 -0.045 0.000 1.859 57 A HA -0.349 3.969 4.320 -0.004 0.000 0.218 57 A C 2.105 179.620 177.584 -0.115 0.000 1.209 57 A CA 2.564 54.450 52.037 -0.253 0.000 0.639 57 A CB -1.108 17.520 19.000 -0.620 0.000 0.835 57 A HN 0.401 nan 8.150 nan 0.000 0.450 58 Q N -1.337 118.391 119.800 -0.120 0.000 2.103 58 Q HA -0.344 3.993 4.340 -0.004 0.000 0.213 58 Q C 1.916 177.828 176.000 -0.147 0.000 1.008 58 Q CA 2.205 57.925 55.803 -0.139 0.000 0.879 58 Q CB -1.002 27.602 28.738 -0.223 0.000 0.946 58 Q HN 0.782 nan 8.270 nan 0.000 0.413 59 H N -0.530 118.587 119.070 0.077 0.000 2.352 59 H HA -0.108 4.446 4.556 -0.004 0.000 0.299 59 H C 1.913 177.212 175.328 -0.048 0.000 1.097 59 H CA 1.584 57.639 56.048 0.012 0.000 1.311 59 H CB -0.503 29.268 29.762 0.015 0.000 1.377 59 H HN 0.295 nan 8.280 nan 0.000 0.504 60 F N 1.265 121.231 119.950 0.027 0.000 2.014 60 F HA -0.250 4.274 4.527 -0.004 0.000 0.295 60 F C 3.088 178.890 175.800 0.002 0.000 1.145 60 F CA 2.118 60.108 58.000 -0.016 0.000 1.178 60 F CB -0.832 38.130 39.000 -0.065 0.000 0.972 60 F HN 0.233 nan 8.300 nan 0.000 0.476 61 T N -1.654 113.019 114.554 0.199 0.000 2.699 61 T HA -0.351 3.996 4.350 -0.004 0.000 0.268 61 T C 1.918 176.785 174.700 0.278 0.000 1.036 61 T CA 1.771 64.029 62.100 0.263 0.000 1.147 61 T CB -0.931 67.999 68.868 0.102 0.000 0.862 61 T HN 0.401 nan 8.240 nan 0.000 0.446 62 Q N 0.706 120.598 119.800 0.153 0.000 2.308 62 Q HA -0.101 4.237 4.340 -0.004 0.000 0.209 62 Q C 1.640 177.622 176.000 -0.031 0.000 0.985 62 Q CA 1.139 56.997 55.803 0.091 0.000 0.881 62 Q CB -0.061 28.701 28.738 0.040 0.000 0.917 62 Q HN 0.532 nan 8.270 nan 0.000 0.443 63 R N -1.049 119.399 120.500 -0.085 0.000 2.721 63 R HA 0.211 4.548 4.340 -0.004 0.000 0.296 63 R C 1.147 177.478 176.300 0.052 0.000 1.174 63 R CA 0.291 56.331 56.100 -0.101 0.000 1.129 63 R CB 0.353 30.517 30.300 -0.228 0.000 1.316 63 R HN 0.174 nan 8.270 nan 0.000 0.571 64 A N -0.409 122.464 122.820 0.089 0.000 1.930 64 A HA -0.014 4.304 4.320 -0.004 0.000 0.215 64 A C 0.748 178.378 177.584 0.076 0.000 1.176 64 A CA 0.685 52.808 52.037 0.144 0.000 0.632 64 A CB 0.190 19.358 19.000 0.280 0.000 0.819 64 A HN 0.452 nan 8.150 nan 0.000 0.445 65 C N -3.306 115.995 119.300 0.001 0.000 3.247 65 C HA 0.574 5.032 4.460 -0.004 0.000 0.375 65 C C 0.940 175.969 174.990 0.064 0.000 1.102 65 C CA -0.069 58.968 59.018 0.032 0.000 1.227 65 C CB 0.909 28.645 27.740 -0.007 0.000 1.586 65 C HN 0.592 nan 8.230 nan 0.000 0.544 66 G N 2.103 110.911 108.800 0.012 0.000 3.337 66 G HA2 0.314 4.272 3.960 -0.004 0.000 0.246 66 G HA3 0.314 4.272 3.960 -0.004 0.000 0.246 66 G C 0.894 175.708 174.900 -0.143 0.000 1.131 66 G CA 0.899 45.872 45.100 -0.211 0.000 0.773 66 G HN 1.541 nan 8.290 nan 0.000 0.544 67 V N -0.356 119.535 119.914 -0.038 0.000 2.922 67 V HA 0.032 4.150 4.120 -0.004 0.000 0.242 67 V C 2.045 178.160 176.094 0.035 0.000 1.094 67 V CA 1.388 63.689 62.300 0.002 0.000 1.106 67 V CB -0.320 31.514 31.823 0.018 0.000 0.799 67 V HN 0.405 nan 8.190 nan 0.000 0.474 68 C N 1.211 120.532 119.300 0.035 0.000 2.396 68 C HA 0.380 4.838 4.460 -0.004 0.000 0.334 68 C C 1.273 176.310 174.990 0.078 0.000 1.313 68 C CA -0.232 58.828 59.018 0.069 0.000 1.719 68 C CB -2.753 25.035 27.740 0.080 0.000 1.893 68 C HN 0.550 nan 8.230 nan 0.000 0.589 69 T N 0.744 115.336 114.554 0.064 0.000 2.872 69 T HA 0.083 4.431 4.350 -0.004 0.000 0.292 69 T C 0.301 175.159 174.700 0.264 0.000 1.036 69 T CA 2.340 64.511 62.100 0.118 0.000 1.136 69 T CB -0.017 68.837 68.868 -0.024 0.000 1.052 69 T HN 1.315 nan 8.240 nan 0.000 0.512 70 Y N 2.511 122.890 120.300 0.132 0.000 2.742 70 Y HA -0.404 4.144 4.550 -0.004 0.000 0.472 70 Y C 1.721 177.679 175.900 0.096 0.000 1.278 70 Y CA 3.289 61.461 58.100 0.119 0.000 2.518 70 Y CB -2.089 36.426 38.460 0.092 0.000 1.117 70 Y HN 0.674 nan 8.280 nan 0.000 0.573 71 V N 0.830 120.678 119.914 -0.111 0.000 2.285 71 V HA -0.429 3.689 4.120 -0.004 0.000 0.260 71 V C 2.061 178.055 176.094 -0.166 0.000 1.089 71 V CA 3.042 65.203 62.300 -0.232 0.000 1.082 71 V CB -1.403 30.396 31.823 -0.041 0.000 0.681 71 V HN 0.819 nan 8.190 nan 0.000 0.452 72 H N 0.832 119.792 119.070 -0.182 0.000 2.261 72 H HA 0.038 4.591 4.556 -0.004 0.000 0.301 72 H C 2.668 177.892 175.328 -0.173 0.000 1.067 72 H CA 1.184 57.118 56.048 -0.189 0.000 1.297 72 H CB -0.367 29.429 29.762 0.057 0.000 1.377 72 H HN 0.609 nan 8.280 nan 0.000 0.492 73 A N 2.130 124.993 122.820 0.073 0.000 1.882 73 A HA -0.253 4.065 4.320 -0.004 0.000 0.220 73 A C 2.457 179.981 177.584 -0.100 0.000 1.253 73 A CA 1.955 54.004 52.037 0.020 0.000 0.664 73 A CB -1.255 17.825 19.000 0.132 0.000 0.838 73 A HN 0.418 nan 8.150 nan 0.000 0.460 74 L N -1.107 119.972 121.223 -0.239 0.000 2.021 74 L HA -0.283 4.055 4.340 -0.004 0.000 0.215 74 L C 2.936 179.598 176.870 -0.345 0.000 1.074 74 L CA 2.222 56.850 54.840 -0.353 0.000 0.760 74 L CB -0.812 40.812 42.059 -0.725 0.000 0.889 74 L HN 0.518 nan 8.230 nan 0.000 0.433 75 A N -1.103 121.448 122.820 -0.447 0.000 1.883 75 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 75 A C 2.394 179.802 177.584 -0.294 0.000 1.186 75 A CA 2.100 53.793 52.037 -0.573 0.000 0.624 75 A CB -0.700 17.609 19.000 -1.152 0.000 0.822 75 A HN 0.534 nan 8.150 nan 0.000 0.444 76 S N -0.569 115.126 115.700 -0.009 0.000 2.344 76 S HA -0.180 4.288 4.470 -0.004 0.000 0.217 76 S C 2.163 176.778 174.600 0.025 0.000 1.033 76 S CA 1.972 60.325 58.200 0.255 0.000 1.017 76 S CB -0.999 62.338 63.200 0.229 0.000 0.941 76 S HN 1.034 nan 8.310 nan 0.000 0.430 77 V N 1.280 121.155 119.914 -0.066 0.000 2.317 77 V HA -0.267 3.851 4.120 -0.004 0.000 0.251 77 V C 2.114 178.100 176.094 -0.181 0.000 1.065 77 V CA 2.081 64.309 62.300 -0.120 0.000 1.049 77 V CB -0.874 30.866 31.823 -0.139 0.000 0.651 77 V HN 0.294 nan 8.190 nan 0.000 0.450 78 R N 0.598 120.966 120.500 -0.221 0.000 2.083 78 R HA -0.072 4.266 4.340 -0.004 0.000 0.237 78 R C 2.645 178.762 176.300 -0.305 0.000 1.137 78 R CA 1.874 57.800 56.100 -0.289 0.000 0.951 78 R CB -0.880 29.220 30.300 -0.333 0.000 0.851 78 R HN 0.673 nan 8.270 nan 0.000 0.434 79 A N 0.406 123.058 122.820 -0.279 0.000 1.849 79 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 79 A C 2.301 179.764 177.584 -0.203 0.000 1.202 79 A CA 2.100 53.959 52.037 -0.297 0.000 0.629 79 A CB -0.885 17.949 19.000 -0.277 0.000 0.834 79 A HN 0.174 nan 8.150 nan 0.000 0.447 80 V N 0.719 120.555 119.914 -0.129 0.000 2.490 80 V HA -0.254 3.864 4.120 -0.004 0.000 0.250 80 V C 2.081 178.040 176.094 -0.225 0.000 1.061 80 V CA 2.100 64.326 62.300 -0.124 0.000 1.064 80 V CB -1.053 30.742 31.823 -0.047 0.000 0.670 80 V HN 0.491 nan 8.190 nan 0.000 0.461 81 D N 0.558 120.801 120.400 -0.262 0.000 2.104 81 D HA -0.204 4.434 4.640 -0.004 0.000 0.194 81 D C 2.041 178.247 176.300 -0.157 0.000 0.994 81 D CA 1.974 55.800 54.000 -0.291 0.000 0.830 81 D CB -0.323 40.312 40.800 -0.274 0.000 0.959 81 D HN 0.544 nan 8.370 nan 0.000 0.452 82 N N 0.818 119.422 118.700 -0.160 0.000 2.006 82 N HA -0.187 4.551 4.740 -0.004 0.000 0.196 82 N C 2.215 177.748 175.510 0.039 0.000 1.057 82 N CA 2.672 55.704 53.050 -0.031 0.000 0.853 82 N CB -0.647 37.738 38.487 -0.170 0.000 1.051 82 N HN 0.332 nan 8.380 nan 0.000 0.423 83 C N -0.781 118.505 119.300 -0.023 0.000 2.403 83 C HA 0.031 4.488 4.460 -0.004 0.000 0.282 83 C C 2.550 177.550 174.990 0.017 0.000 1.297 83 C CA 0.630 59.651 59.018 0.004 0.000 1.785 83 C CB -1.348 26.386 27.740 -0.010 0.000 1.963 83 C HN 0.329 nan 8.230 nan 0.000 0.507 84 V N 1.186 121.090 119.914 -0.017 0.000 2.951 84 V HA 0.259 4.377 4.120 -0.004 0.000 0.255 84 V C 2.237 178.346 176.094 0.025 0.000 1.088 84 V CA 1.930 64.236 62.300 0.009 0.000 1.109 84 V CB -0.630 31.074 31.823 -0.198 0.000 0.724 84 V HN 0.999 nan 8.190 nan 0.000 0.471 85 G N -0.254 108.563 108.800 0.029 0.000 2.136 85 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.242 85 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.242 85 G C 0.345 175.272 174.900 0.047 0.000 0.989 85 G CA 0.387 45.519 45.100 0.053 0.000 0.682 85 G HN 0.395 nan 8.290 nan 0.000 0.522 86 V N -0.146 119.773 119.914 0.009 0.000 3.923 86 V HA 0.478 4.596 4.120 -0.004 0.000 0.292 86 V C 1.010 177.154 176.094 0.083 0.000 1.070 86 V CA 0.850 63.135 62.300 -0.025 0.000 1.103 86 V CB 1.178 32.861 31.823 -0.233 0.000 1.175 86 V HN 0.322 nan 8.190 nan 0.000 0.471 87 K N 2.406 122.825 120.400 0.033 0.000 2.865 87 K HA 0.270 4.587 4.320 -0.004 0.000 0.259 87 K C -0.699 175.895 176.600 -0.010 0.000 1.236 87 K CA -0.361 55.970 56.287 0.073 0.000 1.024 87 K CB 1.091 33.623 32.500 0.053 0.000 1.344 87 K HN 0.647 nan 8.250 nan 0.000 0.558 88 I N 0.107 120.646 120.570 -0.052 0.000 2.815 88 I HA 0.135 4.302 4.170 -0.004 0.000 0.291 88 I C -2.080 174.003 176.117 -0.057 0.000 1.209 88 I CA -0.912 60.335 61.300 -0.089 0.000 1.431 88 I CB -0.040 37.886 38.000 -0.124 0.000 1.351 88 I HN 0.218 nan 8.210 nan 0.000 0.585 89 P HA 0.042 nan 4.420 nan 0.000 0.268 89 P C 0.020 177.294 177.300 -0.043 0.000 1.205 89 P CA 0.010 63.093 63.100 -0.027 0.000 0.771 89 P CB 0.628 32.328 31.700 -0.001 0.000 0.858 90 E N 2.150 122.331 120.200 -0.032 0.000 2.284 90 E HA -0.194 4.154 4.350 -0.004 0.000 0.200 90 E C 1.128 177.687 176.600 -0.069 0.000 1.008 90 E CA 1.224 57.599 56.400 -0.043 0.000 0.829 90 E CB -0.527 29.162 29.700 -0.018 0.000 0.744 90 E HN 0.452 nan 8.360 nan 0.000 0.491 91 N N 0.401 119.062 118.700 -0.066 0.000 2.300 91 N HA -0.022 4.716 4.740 -0.004 0.000 0.179 91 N C 1.615 177.038 175.510 -0.145 0.000 1.016 91 N CA 1.226 54.218 53.050 -0.097 0.000 0.876 91 N CB -0.322 38.127 38.487 -0.064 0.000 0.979 91 N HN 0.186 nan 8.380 nan 0.000 0.432 92 A N 0.066 122.811 122.820 -0.125 0.000 1.933 92 A HA -0.109 4.208 4.320 -0.004 0.000 0.218 92 A C 2.300 179.776 177.584 -0.179 0.000 1.175 92 A CA 1.808 53.751 52.037 -0.157 0.000 0.628 92 A CB -1.005 17.918 19.000 -0.129 0.000 0.814 92 A HN 0.249 nan 8.150 nan 0.000 0.444 93 T N 0.153 114.612 114.554 -0.158 0.000 2.639 93 T HA -0.099 4.248 4.350 -0.004 0.000 0.261 93 T C 1.809 176.365 174.700 -0.239 0.000 1.053 93 T CA 1.504 63.499 62.100 -0.175 0.000 1.158 93 T CB -0.426 68.364 68.868 -0.131 0.000 0.863 93 T HN 0.200 nan 8.240 nan 0.000 0.413 94 L N 1.070 122.153 121.223 -0.234 0.000 1.976 94 L HA -0.111 4.226 4.340 -0.004 0.000 0.223 94 L C 2.501 179.143 176.870 -0.380 0.000 1.081 94 L CA 1.941 56.602 54.840 -0.299 0.000 0.784 94 L CB -0.777 41.163 42.059 -0.197 0.000 0.896 94 L HN 0.323 nan 8.230 nan 0.000 0.438 95 M N -1.717 117.663 119.600 -0.367 0.000 2.539 95 M HA -0.216 4.261 4.480 -0.004 0.000 0.261 95 M C 2.219 178.401 176.300 -0.196 0.000 1.069 95 M CA 1.309 56.339 55.300 -0.449 0.000 1.081 95 M CB -0.063 32.309 32.600 -0.380 0.000 1.412 95 M HN 0.170 nan 8.290 nan 0.000 0.482 96 R N -0.383 120.018 120.500 -0.166 0.000 2.080 96 R HA -0.029 4.309 4.340 -0.004 0.000 0.222 96 R C 1.832 178.123 176.300 -0.015 0.000 1.107 96 R CA 1.219 57.315 56.100 -0.007 0.000 0.980 96 R CB -0.177 30.075 30.300 -0.080 0.000 0.879 96 R HN 0.408 nan 8.270 nan 0.000 0.439 97 N N 0.910 119.456 118.700 -0.257 0.000 2.000 97 N HA -0.180 4.558 4.740 -0.004 0.000 0.198 97 N C 1.676 177.011 175.510 -0.292 0.000 1.057 97 N CA 1.218 54.000 53.050 -0.447 0.000 0.858 97 N CB -0.577 37.199 38.487 -1.185 0.000 1.057 97 N HN -0.015 nan 8.380 nan 0.000 0.423 98 L N 1.098 122.128 121.223 -0.322 0.000 2.064 98 L HA -0.209 4.129 4.340 -0.004 0.000 0.216 98 L C 2.106 178.976 176.870 -0.001 0.000 1.077 98 L CA 1.793 56.543 54.840 -0.150 0.000 0.766 98 L CB -1.821 39.991 42.059 -0.411 0.000 0.890 98 L HN 0.306 nan 8.230 nan 0.000 0.435 99 T N -2.348 112.182 114.554 -0.040 0.000 3.072 99 T HA -0.146 4.201 4.350 -0.004 0.000 0.266 99 T C 1.693 176.458 174.700 0.109 0.000 1.127 99 T CA 1.123 63.175 62.100 -0.080 0.000 1.107 99 T CB -0.118 68.483 68.868 -0.445 0.000 0.910 99 T HN 0.201 nan 8.240 nan 0.000 0.513 100 M N 1.787 121.530 119.600 0.238 0.000 2.556 100 M HA 0.398 4.876 4.480 -0.004 0.000 0.259 100 M C 2.387 178.783 176.300 0.160 0.000 1.175 100 M CA 1.342 56.774 55.300 0.221 0.000 1.202 100 M CB -0.975 31.672 32.600 0.077 0.000 1.298 100 M HN 0.131 nan 8.290 nan 0.000 0.492 101 G N 0.097 109.054 108.800 0.262 0.000 2.513 101 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.219 101 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.219 101 G C 1.527 176.581 174.900 0.257 0.000 1.160 101 G CA 1.394 46.623 45.100 0.214 0.000 0.767 101 G HN 0.677 nan 8.290 nan 0.000 0.571 102 A N -0.086 122.887 122.820 0.255 0.000 2.015 102 A HA -0.016 4.302 4.320 -0.004 0.000 0.219 102 A C 2.286 179.994 177.584 0.207 0.000 1.163 102 A CA 2.224 54.420 52.037 0.264 0.000 0.646 102 A CB -0.334 18.854 19.000 0.314 0.000 0.806 102 A HN 0.479 nan 8.150 nan 0.000 0.448 103 Q N -1.343 118.572 119.800 0.192 0.000 2.062 103 Q HA -0.133 4.205 4.340 -0.004 0.000 0.196 103 Q C 1.748 177.888 176.000 0.233 0.000 0.967 103 Q CA 1.602 57.527 55.803 0.203 0.000 0.832 103 Q CB -0.542 28.332 28.738 0.227 0.000 0.899 103 Q HN 0.583 nan 8.270 nan 0.000 0.442 104 Y N 0.428 120.772 120.300 0.073 0.000 2.193 104 Y HA -0.202 4.346 4.550 -0.004 0.000 0.285 104 Y C 2.133 177.959 175.900 -0.124 0.000 1.166 104 Y CA 1.318 59.352 58.100 -0.110 0.000 1.181 104 Y CB -0.562 37.944 38.460 0.076 0.000 0.976 104 Y HN 0.267 nan 8.280 nan 0.000 0.520 105 M N -1.889 117.844 119.600 0.221 0.000 2.200 105 M HA -0.181 4.297 4.480 -0.004 0.000 0.265 105 M C 2.043 178.404 176.300 0.103 0.000 1.066 105 M CA 1.905 57.298 55.300 0.154 0.000 1.127 105 M CB -0.699 32.014 32.600 0.187 0.000 1.379 105 M HN 0.230 nan 8.290 nan 0.000 0.420 106 H N 0.515 119.604 119.070 0.032 0.000 2.355 106 H HA -0.075 4.479 4.556 -0.004 0.000 0.303 106 H C 1.803 177.135 175.328 0.007 0.000 1.061 106 H CA 1.662 57.710 56.048 -0.001 0.000 1.368 106 H CB -0.135 29.623 29.762 -0.007 0.000 1.412 106 H HN 0.180 nan 8.280 nan 0.000 0.523 107 D N -0.167 120.207 120.400 -0.044 0.000 2.106 107 D HA -0.203 4.434 4.640 -0.004 0.000 0.191 107 D C 1.918 178.227 176.300 0.014 0.000 0.997 107 D CA 1.740 55.696 54.000 -0.074 0.000 0.834 107 D CB -0.347 40.435 40.800 -0.030 0.000 0.956 107 D HN 0.664 nan 8.370 nan 0.000 0.448 108 H N -0.669 118.386 119.070 -0.026 0.000 2.428 108 H HA 0.031 4.585 4.556 -0.004 0.000 0.296 108 H C 2.295 177.574 175.328 -0.081 0.000 1.062 108 H CA 0.062 56.096 56.048 -0.023 0.000 1.350 108 H CB 0.399 30.139 29.762 -0.037 0.000 1.403 108 H HN 0.122 nan 8.280 nan 0.000 0.533 109 L N 0.046 121.233 121.223 -0.060 0.000 1.948 109 L HA -0.188 4.150 4.340 -0.004 0.000 0.212 109 L C 2.488 179.473 176.870 0.193 0.000 1.074 109 L CA 0.956 55.761 54.840 -0.059 0.000 0.753 109 L CB -0.661 41.372 42.059 -0.043 0.000 0.888 109 L HN 0.146 nan 8.230 nan 0.000 0.432 110 V N -0.154 119.821 119.914 0.103 0.000 2.357 110 V HA -0.399 3.719 4.120 -0.004 0.000 0.257 110 V C 2.465 178.748 176.094 0.314 0.000 1.082 110 V CA 2.462 64.877 62.300 0.191 0.000 1.078 110 V CB -0.885 30.829 31.823 -0.183 0.000 0.663 110 V HN 0.536 nan 8.190 nan 0.000 0.455 111 H N -1.277 117.878 119.070 0.141 0.000 2.307 111 H HA -0.142 4.412 4.556 -0.004 0.000 0.303 111 H C 1.945 177.417 175.328 0.241 0.000 1.073 111 H CA 1.917 58.053 56.048 0.146 0.000 1.338 111 H CB -0.342 29.482 29.762 0.104 0.000 1.389 111 H HN 0.312 nan 8.280 nan 0.000 0.503 112 F N 0.532 120.524 119.950 0.070 0.000 2.027 112 F HA -0.335 4.190 4.527 -0.004 0.000 0.297 112 F C 1.484 177.211 175.800 -0.121 0.000 1.129 112 F CA 1.810 59.779 58.000 -0.053 0.000 1.195 112 F CB -1.223 37.757 39.000 -0.033 0.000 0.960 112 F HN 0.190 nan 8.300 nan 0.000 0.485 113 Y N -0.083 120.207 120.300 -0.016 0.000 2.159 113 Y HA -0.148 4.400 4.550 -0.004 0.000 0.263 113 Y C 2.855 178.555 175.900 -0.332 0.000 1.082 113 Y CA 2.128 60.026 58.100 -0.336 0.000 1.072 113 Y CB -1.640 36.488 38.460 -0.554 0.000 1.003 113 Y HN 0.161 nan 8.280 nan 0.000 0.474 114 H N -1.151 117.915 119.070 -0.006 0.000 2.457 114 H HA -0.101 4.452 4.556 -0.004 0.000 0.297 114 H C 1.654 176.984 175.328 0.004 0.000 1.092 114 H CA 1.615 57.616 56.048 -0.077 0.000 1.309 114 H CB -0.355 29.305 29.762 -0.169 0.000 1.382 114 H HN 0.196 nan 8.280 nan 0.000 0.535 115 L N -1.773 119.477 121.223 0.044 0.000 2.347 115 L HA 0.047 4.385 4.340 -0.004 0.000 0.196 115 L C 2.263 178.985 176.870 -0.247 0.000 1.072 115 L CA 1.071 55.840 54.840 -0.117 0.000 0.817 115 L CB -0.332 41.746 42.059 0.032 0.000 1.029 115 L HN 0.203 nan 8.230 nan 0.000 0.478 116 H N -0.278 118.552 119.070 -0.400 0.000 2.306 116 H HA 0.171 4.725 4.556 -0.004 0.000 0.307 116 H C 2.049 177.432 175.328 0.091 0.000 1.061 116 H CA 1.076 57.026 56.048 -0.163 0.000 1.359 116 H CB -0.233 29.458 29.762 -0.118 0.000 1.407 116 H HN 0.207 nan 8.280 nan 0.000 0.517 117 A N 0.601 123.471 122.820 0.084 0.000 2.038 117 A HA -0.212 4.105 4.320 -0.004 0.000 0.224 117 A C 1.962 179.647 177.584 0.168 0.000 1.190 117 A CA 1.873 53.916 52.037 0.011 0.000 0.668 117 A CB -1.006 17.915 19.000 -0.132 0.000 0.820 117 A HN 0.336 nan 8.150 nan 0.000 0.474 118 L N -0.353 120.996 121.223 0.211 0.000 2.660 118 L HA 0.092 4.430 4.340 -0.004 0.000 0.238 118 L C 0.397 177.441 176.870 0.291 0.000 1.161 118 L CA 0.853 55.867 54.840 0.290 0.000 0.937 118 L CB -0.057 42.246 42.059 0.407 0.000 1.122 118 L HN 0.170 nan 8.230 nan 0.000 0.435 119 D N -2.239 118.156 120.400 -0.008 0.000 2.395 119 D HA 0.058 4.696 4.640 -0.004 0.000 0.213 119 D C 0.569 176.182 176.300 -1.146 0.000 1.110 119 D CA 0.390 54.042 54.000 -0.580 0.000 0.835 119 D CB 0.227 40.502 40.800 -0.875 0.000 0.965 119 D HN 0.307 nan 8.370 nan 0.000 0.505 120 W N -1.320 119.717 121.300 -0.440 0.000 2.350 120 W HA 0.227 4.884 4.660 -0.004 0.000 0.175 120 W C 0.001 176.524 176.519 0.007 0.000 0.875 120 W CA -0.232 56.838 57.345 -0.457 0.000 1.094 120 W CB 0.104 29.211 29.460 -0.589 0.000 0.715 120 W HN -0.359 nan 8.180 nan 0.000 0.706 121 V N 3.397 123.455 119.914 0.240 0.000 2.567 121 V HA 0.417 4.535 4.120 -0.004 0.000 0.289 121 V C -0.379 175.517 176.094 -0.330 0.000 1.049 121 V CA -0.368 61.941 62.300 0.016 0.000 0.969 121 V CB 1.382 33.163 31.823 -0.069 0.000 0.995 121 V HN 0.096 nan 8.190 nan 0.000 0.471 122 N N 3.511 121.883 118.700 -0.546 0.000 2.576 122 N HA 0.258 4.995 4.740 -0.004 0.000 0.269 122 N C 0.324 175.445 175.510 -0.648 0.000 1.058 122 N CA -0.378 51.971 53.050 -1.168 0.000 0.860 122 N CB 1.844 39.954 38.487 -0.628 0.000 1.249 122 N HN 0.250 nan 8.380 nan 0.000 0.525 123 V N 3.078 122.553 119.914 -0.731 0.000 2.255 123 V HA -0.245 3.873 4.120 -0.004 0.000 0.247 123 V C 2.537 178.479 176.094 -0.253 0.000 1.051 123 V CA 2.299 64.352 62.300 -0.411 0.000 1.018 123 V CB -1.327 30.186 31.823 -0.516 0.000 0.641 123 V HN 0.723 nan 8.190 nan 0.000 0.445 124 A N 1.038 123.776 122.820 -0.137 0.000 1.887 124 A HA -0.470 3.848 4.320 -0.004 0.000 0.225 124 A C 2.218 179.752 177.584 -0.085 0.000 1.464 124 A CA 3.038 55.039 52.037 -0.060 0.000 0.717 124 A CB -1.437 17.596 19.000 0.055 0.000 0.848 124 A HN 0.684 nan 8.150 nan 0.000 0.477 125 N N 0.350 119.000 118.700 -0.084 0.000 2.258 125 N HA -0.147 4.590 4.740 -0.004 0.000 0.187 125 N C 1.757 177.212 175.510 -0.092 0.000 1.012 125 N CA 1.445 54.450 53.050 -0.075 0.000 0.870 125 N CB -0.280 38.169 38.487 -0.064 0.000 0.977 125 N HN 0.495 nan 8.380 nan 0.000 0.434 126 A N 1.052 123.798 122.820 -0.124 0.000 2.131 126 A HA -0.067 4.251 4.320 -0.004 0.000 0.220 126 A C 2.270 179.797 177.584 -0.095 0.000 1.158 126 A CA 0.560 52.524 52.037 -0.121 0.000 0.665 126 A CB -0.397 18.512 19.000 -0.151 0.000 0.795 126 A HN 0.361 nan 8.150 nan 0.000 0.460 127 L N -0.569 120.601 121.223 -0.087 0.000 2.005 127 L HA -0.146 4.192 4.340 -0.004 0.000 0.207 127 L C 0.650 177.488 176.870 -0.053 0.000 1.072 127 L CA 1.081 55.880 54.840 -0.068 0.000 0.744 127 L CB -0.487 41.534 42.059 -0.063 0.000 0.895 127 L HN 0.460 nan 8.230 nan 0.000 0.433 128 N N 0.931 119.601 118.700 -0.050 0.000 3.127 128 N HA 0.292 5.030 4.740 -0.004 0.000 0.317 128 N C -0.520 174.964 175.510 -0.044 0.000 1.242 128 N CA -0.201 52.825 53.050 -0.040 0.000 1.203 128 N CB 0.089 38.556 38.487 -0.033 0.000 1.462 128 N HN 0.209 nan 8.380 nan 0.000 0.546 129 A N 0.600 123.393 122.820 -0.045 0.000 2.547 129 A HA 0.269 4.587 4.320 -0.004 0.000 0.297 129 A C -1.518 176.043 177.584 -0.038 0.000 1.056 129 A CA -0.881 51.128 52.037 -0.046 0.000 0.688 129 A CB 1.309 20.272 19.000 -0.062 0.000 1.282 129 A HN 0.269 nan 8.150 nan 0.000 0.400 130 D N 3.162 123.543 120.400 -0.032 0.000 2.374 130 D HA 0.395 5.032 4.640 -0.004 0.000 0.240 130 D C -1.403 174.880 176.300 -0.028 0.000 1.229 130 D CA -1.659 52.326 54.000 -0.026 0.000 0.895 130 D CB 1.008 41.796 40.800 -0.020 0.000 1.046 130 D HN 0.152 nan 8.370 nan 0.000 0.498 131 P HA -0.134 nan 4.420 nan 0.000 0.226 131 P C 0.741 178.028 177.300 -0.022 0.000 1.146 131 P CA 0.661 63.743 63.100 -0.029 0.000 0.773 131 P CB 0.218 31.902 31.700 -0.027 0.000 0.772 132 A N -0.054 122.755 122.820 -0.018 0.000 1.874 132 A HA -0.104 4.214 4.320 -0.004 0.000 0.214 132 A C 2.289 179.865 177.584 -0.012 0.000 1.189 132 A CA 1.174 53.203 52.037 -0.013 0.000 0.615 132 A CB -0.835 18.159 19.000 -0.011 0.000 0.830 132 A HN -0.065 nan 8.150 nan 0.000 0.443 133 K N 0.267 120.658 120.400 -0.015 0.000 2.032 133 K HA -0.101 4.216 4.320 -0.004 0.000 0.209 133 K C 2.261 178.852 176.600 -0.015 0.000 1.048 133 K CA 1.435 57.714 56.287 -0.013 0.000 0.927 133 K CB -0.876 31.615 32.500 -0.015 0.000 0.712 133 K HN 0.399 nan 8.250 nan 0.000 0.441 134 A N 1.218 124.023 122.820 -0.026 0.000 1.852 134 A HA -0.245 4.072 4.320 -0.004 0.000 0.217 134 A C 2.361 179.931 177.584 -0.023 0.000 1.215 134 A CA 3.229 55.245 52.037 -0.035 0.000 0.641 134 A CB -1.296 17.675 19.000 -0.048 0.000 0.838 134 A HN 0.374 nan 8.150 nan 0.000 0.450 135 A N -0.849 121.960 122.820 -0.019 0.000 1.893 135 A HA -0.360 3.958 4.320 -0.004 0.000 0.222 135 A C 2.275 179.858 177.584 -0.003 0.000 1.309 135 A CA 2.592 54.624 52.037 -0.009 0.000 0.681 135 A CB -0.869 18.127 19.000 -0.006 0.000 0.842 135 A HN 0.530 nan 8.150 nan 0.000 0.468 136 R N -0.791 119.707 120.500 -0.003 0.000 2.134 136 R HA -0.231 4.107 4.340 -0.004 0.000 0.248 136 R C 2.300 178.603 176.300 0.005 0.000 1.143 136 R CA 2.238 58.338 56.100 0.001 0.000 0.957 136 R CB -0.789 29.511 30.300 0.000 0.000 0.867 136 R HN 0.717 nan 8.270 nan 0.000 0.441 137 L N -0.591 120.635 121.223 0.005 0.000 2.095 137 L HA 0.100 4.438 4.340 -0.004 0.000 0.204 137 L C 2.303 179.183 176.870 0.015 0.000 1.080 137 L CA 1.952 56.801 54.840 0.014 0.000 0.759 137 L CB -0.480 41.591 42.059 0.020 0.000 0.914 137 L HN 0.063 nan 8.230 nan 0.000 0.439 138 A N 0.223 123.047 122.820 0.005 0.000 1.940 138 A HA -0.223 4.095 4.320 -0.004 0.000 0.219 138 A C 2.005 179.606 177.584 0.029 0.000 1.176 138 A CA 2.066 54.112 52.037 0.016 0.000 0.631 138 A CB -0.895 18.104 19.000 -0.001 0.000 0.814 138 A HN 0.606 nan 8.150 nan 0.000 0.446 139 N N -0.578 118.132 118.700 0.016 0.000 2.463 139 N HA 0.008 4.746 4.740 -0.004 0.000 0.181 139 N C 0.774 176.289 175.510 0.009 0.000 1.078 139 N CA 0.843 53.901 53.050 0.013 0.000 0.902 139 N CB -0.133 38.359 38.487 0.008 0.000 0.970 139 N HN 0.488 nan 8.380 nan 0.000 0.451 140 D N -0.910 119.496 120.400 0.012 0.000 2.213 140 D HA 0.026 4.664 4.640 -0.004 0.000 0.205 140 D C 1.442 177.747 176.300 0.010 0.000 0.961 140 D CA 0.320 54.325 54.000 0.009 0.000 0.853 140 D CB 0.302 41.108 40.800 0.011 0.000 0.967 140 D HN -0.015 nan 8.370 nan 0.000 0.496 141 L N 0.301 121.535 121.223 0.019 0.000 1.938 141 L HA 0.042 4.380 4.340 -0.004 0.000 0.212 141 L C 1.387 178.261 176.870 0.007 0.000 1.085 141 L CA 1.177 56.029 54.840 0.021 0.000 0.760 141 L CB -1.298 40.789 42.059 0.046 0.000 0.888 141 L HN 0.023 nan 8.230 nan 0.000 0.433 142 S N -1.502 114.202 115.700 0.008 0.000 2.767 142 S HA 0.460 4.928 4.470 -0.004 0.000 0.300 142 S C -2.072 172.518 174.600 -0.018 0.000 1.123 142 S CA -1.054 57.137 58.200 -0.015 0.000 0.992 142 S CB 1.117 64.295 63.200 -0.037 0.000 1.138 142 S HN 0.055 nan 8.310 nan 0.000 0.550 143 P HA 0.148 nan 4.420 nan 0.000 0.241 143 P C -0.157 177.127 177.300 -0.026 0.000 1.191 143 P CA 0.184 63.269 63.100 -0.025 0.000 0.771 143 P CB 0.085 31.768 31.700 -0.028 0.000 0.929 144 R N 1.442 121.920 120.500 -0.037 0.000 2.537 144 R HA 0.093 4.431 4.340 -0.004 0.000 0.280 144 R C 0.597 176.891 176.300 -0.010 0.000 1.058 144 R CA 0.022 56.100 56.100 -0.036 0.000 1.057 144 R CB 0.133 30.393 30.300 -0.066 0.000 0.973 144 R HN 0.143 nan 8.270 nan 0.000 0.438 145 K N 2.806 123.203 120.400 -0.005 0.000 2.231 145 K HA 0.121 4.439 4.320 -0.004 0.000 0.275 145 K C -0.688 175.919 176.600 0.012 0.000 1.105 145 K CA -0.110 56.179 56.287 0.003 0.000 0.931 145 K CB 0.471 32.972 32.500 0.001 0.000 1.296 145 K HN 0.411 nan 8.250 nan 0.000 0.446 146 T N 1.828 116.394 114.554 0.020 0.000 2.874 146 T HA 0.351 4.699 4.350 -0.004 0.000 0.281 146 T C -0.222 174.488 174.700 0.016 0.000 0.994 146 T CA -0.599 61.519 62.100 0.030 0.000 1.015 146 T CB 1.403 70.299 68.868 0.045 0.000 1.028 146 T HN 0.709 nan 8.240 nan 0.000 0.523 147 T N -2.334 112.228 114.554 0.014 0.000 3.159 147 T HA 0.306 4.654 4.350 -0.004 0.000 0.343 147 T C 1.021 175.722 174.700 0.002 0.000 1.364 147 T CA -0.814 61.290 62.100 0.006 0.000 1.102 147 T CB 0.963 69.835 68.868 0.006 0.000 1.263 147 T HN 0.360 nan 8.240 nan 0.000 0.477 148 T N 1.821 116.373 114.554 -0.003 0.000 2.668 148 T HA -0.243 4.105 4.350 -0.004 0.000 0.265 148 T C 1.701 176.398 174.700 -0.006 0.000 1.041 148 T CA 2.555 64.651 62.100 -0.007 0.000 1.160 148 T CB -0.546 68.317 68.868 -0.008 0.000 0.857 148 T HN 0.827 nan 8.240 nan 0.000 0.455 149 E N 0.955 121.153 120.200 -0.002 0.000 2.086 149 E HA -0.151 4.197 4.350 -0.004 0.000 0.200 149 E C 2.578 179.179 176.600 0.001 0.000 1.012 149 E CA 1.764 58.164 56.400 -0.001 0.000 0.812 149 E CB -0.427 29.274 29.700 0.002 0.000 0.743 149 E HN 0.699 nan 8.360 nan 0.000 0.453 150 S N 0.545 116.248 115.700 0.005 0.000 2.335 150 S HA -0.129 4.339 4.470 -0.004 0.000 0.216 150 S C 2.119 176.722 174.600 0.004 0.000 1.032 150 S CA 0.949 59.156 58.200 0.012 0.000 1.000 150 S CB -0.782 62.431 63.200 0.022 0.000 0.928 150 S HN 0.161 nan 8.310 nan 0.000 0.434 151 L N 1.427 122.648 121.223 -0.004 0.000 2.189 151 L HA -0.149 4.189 4.340 -0.004 0.000 0.214 151 L C 2.781 179.636 176.870 -0.024 0.000 1.097 151 L CA 1.293 56.121 54.840 -0.021 0.000 0.764 151 L CB -0.443 41.597 42.059 -0.031 0.000 0.900 151 L HN 0.356 nan 8.230 nan 0.000 0.436 152 K N -0.307 120.083 120.400 -0.017 0.000 1.984 152 K HA -0.152 4.166 4.320 -0.004 0.000 0.209 152 K C 2.243 178.834 176.600 -0.016 0.000 1.046 152 K CA 1.256 57.533 56.287 -0.018 0.000 0.934 152 K CB -0.297 32.196 32.500 -0.013 0.000 0.717 152 K HN 0.278 nan 8.250 nan 0.000 0.438 153 A N 1.434 124.250 122.820 -0.008 0.000 1.881 153 A HA -0.236 4.082 4.320 -0.004 0.000 0.219 153 A C 2.395 179.976 177.584 -0.007 0.000 1.215 153 A CA 2.400 54.435 52.037 -0.003 0.000 0.648 153 A CB -1.206 17.797 19.000 0.005 0.000 0.832 153 A HN 0.120 nan 8.150 nan 0.000 0.455 154 V N -0.367 119.543 119.914 -0.007 0.000 2.317 154 V HA -0.400 3.718 4.120 -0.004 0.000 0.251 154 V C 2.728 178.802 176.094 -0.033 0.000 1.065 154 V CA 2.642 64.934 62.300 -0.014 0.000 1.049 154 V CB -0.911 30.900 31.823 -0.020 0.000 0.651 154 V HN 0.728 nan 8.190 nan 0.000 0.450 155 Q N -0.748 119.030 119.800 -0.037 0.000 2.096 155 Q HA -0.223 4.115 4.340 -0.004 0.000 0.204 155 Q C 2.307 178.284 176.000 -0.038 0.000 0.982 155 Q CA 1.975 57.751 55.803 -0.046 0.000 0.850 155 Q CB -0.372 28.340 28.738 -0.042 0.000 0.901 155 Q HN 0.700 nan 8.270 nan 0.000 0.422 156 A N 0.578 123.383 122.820 -0.025 0.000 1.972 156 A HA -0.204 4.114 4.320 -0.004 0.000 0.219 156 A C 1.816 179.390 177.584 -0.017 0.000 1.169 156 A CA 1.463 53.489 52.037 -0.018 0.000 0.635 156 A CB -0.254 18.740 19.000 -0.010 0.000 0.810 156 A HN 0.234 nan 8.150 nan 0.000 0.446 157 K N -0.542 119.848 120.400 -0.016 0.000 2.116 157 K HA 0.005 4.322 4.320 -0.004 0.000 0.203 157 K C 1.825 178.410 176.600 -0.025 0.000 1.052 157 K CA 1.215 57.496 56.287 -0.010 0.000 0.952 157 K CB -0.157 32.345 32.500 0.005 0.000 0.729 157 K HN 0.355 nan 8.250 nan 0.000 0.446 158 V N 1.660 121.542 119.914 -0.053 0.000 2.379 158 V HA -0.191 3.926 4.120 -0.004 0.000 0.245 158 V C 2.297 178.348 176.094 -0.072 0.000 1.044 158 V CA 1.479 63.724 62.300 -0.092 0.000 1.036 158 V CB -0.385 31.360 31.823 -0.131 0.000 0.664 158 V HN 0.266 nan 8.190 nan 0.000 0.453 159 K N 0.474 120.842 120.400 -0.053 0.000 2.009 159 K HA -0.208 4.110 4.320 -0.004 0.000 0.210 159 K C 2.313 178.897 176.600 -0.027 0.000 1.049 159 K CA 1.632 57.895 56.287 -0.040 0.000 0.929 159 K CB -0.453 32.028 32.500 -0.032 0.000 0.714 159 K HN 0.405 nan 8.250 nan 0.000 0.440 160 A N 1.331 124.139 122.820 -0.020 0.000 1.903 160 A HA -0.238 4.080 4.320 -0.004 0.000 0.219 160 A C 2.113 179.693 177.584 -0.005 0.000 1.191 160 A CA 1.798 53.830 52.037 -0.009 0.000 0.638 160 A CB -0.827 18.172 19.000 -0.002 0.000 0.823 160 A HN 0.380 nan 8.150 nan 0.000 0.451 161 L N -0.334 120.884 121.223 -0.009 0.000 2.131 161 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 161 L C 2.467 179.333 176.870 -0.007 0.000 1.092 161 L CA 1.450 56.290 54.840 -0.000 0.000 0.759 161 L CB -0.227 41.834 42.059 0.003 0.000 0.903 161 L HN 0.263 nan 8.230 nan 0.000 0.435 162 V N -0.927 118.973 119.914 -0.023 0.000 2.237 162 V HA -0.280 3.837 4.120 -0.004 0.000 0.245 162 V C 1.659 177.746 176.094 -0.010 0.000 1.046 162 V CA 1.765 64.051 62.300 -0.023 0.000 1.007 162 V CB -0.694 31.110 31.823 -0.031 0.000 0.638 162 V HN 0.394 nan 8.190 nan 0.000 0.445 163 E N 0.433 120.628 120.200 -0.009 0.000 2.357 163 E HA 0.033 4.381 4.350 -0.004 0.000 0.194 163 E C 1.531 178.131 176.600 0.001 0.000 1.177 163 E CA 0.454 56.851 56.400 -0.004 0.000 0.998 163 E CB -0.117 29.580 29.700 -0.005 0.000 1.106 163 E HN 0.617 nan 8.360 nan 0.000 0.470 164 S N -1.219 114.483 115.700 0.004 0.000 2.641 164 S HA 0.187 4.655 4.470 -0.004 0.000 0.239 164 S C 1.642 176.249 174.600 0.011 0.000 1.081 164 S CA -0.004 58.202 58.200 0.010 0.000 0.904 164 S CB 0.512 63.722 63.200 0.017 0.000 0.803 164 S HN 0.403 nan 8.310 nan 0.000 0.510 165 G N 2.065 110.871 108.800 0.010 0.000 2.249 165 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.273 165 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.273 165 G C 0.523 175.433 174.900 0.017 0.000 1.036 165 G CA 0.769 45.875 45.100 0.011 0.000 0.824 165 G HN 0.506 nan 8.290 nan 0.000 0.504 166 Q N -1.178 118.636 119.800 0.024 0.000 2.462 166 Q HA 0.336 4.674 4.340 -0.004 0.000 0.224 166 Q C 2.553 178.580 176.000 0.045 0.000 0.911 166 Q CA 0.344 56.166 55.803 0.031 0.000 0.925 166 Q CB 0.157 28.915 28.738 0.032 0.000 1.063 166 Q HN 0.546 nan 8.270 nan 0.000 0.572 167 L N -0.648 120.610 121.223 0.059 0.000 3.842 167 L HA -0.463 3.875 4.340 -0.004 0.000 0.410 167 L C 1.451 178.413 176.870 0.154 0.000 4.049 167 L CA 1.648 56.547 54.840 0.098 0.000 0.869 167 L CB -1.986 40.115 42.059 0.070 0.000 3.237 167 L HN 0.561 nan 8.230 nan 0.000 0.613 168 G N -0.521 108.332 108.800 0.089 0.000 2.634 168 G HA2 -0.467 3.491 3.960 -0.004 0.000 0.318 168 G HA3 -0.467 3.491 3.960 -0.004 0.000 0.318 168 G C 0.635 175.546 174.900 0.018 0.000 1.207 168 G CA 0.640 45.773 45.100 0.054 0.000 0.987 168 G HN 0.249 nan 8.290 nan 0.000 0.547 169 I N 1.289 121.830 120.570 -0.050 0.000 2.151 169 I HA -0.165 4.002 4.170 -0.004 0.000 0.236 169 I C 1.810 177.760 176.117 -0.279 0.000 1.000 169 I CA 1.708 62.853 61.300 -0.258 0.000 1.285 169 I CB -1.544 36.172 38.000 -0.474 0.000 0.994 169 I HN 0.306 nan 8.210 nan 0.000 0.396 170 F N 0.768 120.703 119.950 -0.025 0.000 2.464 170 F HA 0.251 4.776 4.527 -0.004 0.000 0.353 170 F C 1.415 177.152 175.800 -0.104 0.000 1.191 170 F CA -0.171 57.776 58.000 -0.088 0.000 1.147 170 F CB -0.154 38.813 39.000 -0.055 0.000 1.294 170 F HN -0.137 nan 8.300 nan 0.000 0.583 171 T N 0.680 115.241 114.554 0.012 0.000 3.205 171 T HA 0.081 4.429 4.350 -0.004 0.000 0.238 171 T C 0.796 175.469 174.700 -0.045 0.000 0.974 171 T CA 0.229 62.326 62.100 -0.005 0.000 1.246 171 T CB 0.015 68.877 68.868 -0.009 0.000 1.007 171 T HN 0.469 nan 8.240 nan 0.000 0.414 172 N N 1.615 120.268 118.700 -0.078 0.000 2.699 172 N HA 0.533 5.270 4.740 -0.004 0.000 0.317 172 N C -0.741 174.675 175.510 -0.157 0.000 1.661 172 N CA -0.462 52.544 53.050 -0.073 0.000 0.979 172 N CB 0.949 39.425 38.487 -0.019 0.000 1.329 172 N HN 0.290 nan 8.380 nan 0.000 0.497 173 A N 0.375 123.029 122.820 -0.276 0.000 2.520 173 A HA -0.013 4.305 4.320 -0.004 0.000 0.245 173 A C 0.488 177.826 177.584 -0.410 0.000 1.072 173 A CA 0.079 51.782 52.037 -0.556 0.000 0.761 173 A CB 0.075 18.432 19.000 -1.071 0.000 1.004 173 A HN 0.423 nan 8.150 nan 0.000 0.499 174 Y N 2.065 122.159 120.300 -0.343 0.000 2.556 174 Y HA -0.172 4.376 4.550 -0.004 0.000 0.290 174 Y C 1.512 177.257 175.900 -0.259 0.000 1.149 174 Y CA 1.550 59.543 58.100 -0.178 0.000 1.329 174 Y CB -0.905 37.541 38.460 -0.024 0.000 0.975 174 Y HN 0.842 nan 8.280 nan 0.000 0.561 175 F N -2.689 117.101 119.950 -0.266 0.000 2.731 175 F HA 0.281 4.806 4.527 -0.004 0.000 0.298 175 F C 0.408 176.066 175.800 -0.236 0.000 1.106 175 F CA -0.680 56.944 58.000 -0.626 0.000 1.329 175 F CB -0.705 37.561 39.000 -1.222 0.000 1.100 175 F HN -0.310 nan 8.300 nan 0.000 0.592 176 L N 2.678 123.764 121.223 -0.228 0.000 2.456 176 L HA 0.358 4.696 4.340 -0.004 0.000 0.277 176 L C 1.186 178.053 176.870 -0.006 0.000 1.124 176 L CA 0.868 55.653 54.840 -0.092 0.000 0.880 176 L CB 0.190 42.154 42.059 -0.159 0.000 1.192 176 L HN 0.720 nan 8.230 nan 0.000 0.463 177 G N 2.144 110.958 108.800 0.024 0.000 2.211 177 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.201 177 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.201 177 G C 0.463 175.397 174.900 0.056 0.000 0.997 177 G CA -0.170 44.952 45.100 0.037 0.000 0.652 177 G HN 1.291 nan 8.290 nan 0.000 0.500 178 G N -0.703 108.145 108.800 0.080 0.000 2.785 178 G HA2 0.310 4.268 3.960 -0.004 0.000 0.686 178 G HA3 0.310 4.268 3.960 -0.004 0.000 0.686 178 G C -0.911 174.099 174.900 0.184 0.000 1.155 178 G CA 0.271 45.435 45.100 0.106 0.000 0.760 178 G HN 1.352 nan 8.290 nan 0.000 0.624 179 H N 4.230 123.380 119.070 0.133 0.000 2.840 179 H HA 0.364 4.917 4.556 -0.004 0.000 0.340 179 H C -1.551 173.919 175.328 0.236 0.000 1.004 179 H CA -1.131 55.048 56.048 0.218 0.000 1.288 179 H CB 2.738 32.750 29.762 0.415 0.000 1.607 179 H HN 0.311 nan 8.280 nan 0.000 0.522 180 P HA -0.191 nan 4.420 nan 0.000 0.217 180 P C 1.077 178.518 177.300 0.234 0.000 1.148 180 P CA 1.561 64.705 63.100 0.073 0.000 0.834 180 P CB 0.255 31.931 31.700 -0.040 0.000 0.783 181 A N -1.493 121.592 122.820 0.442 0.000 1.898 181 A HA -0.090 4.228 4.320 -0.004 0.000 0.214 181 A C 0.798 178.694 177.584 0.520 0.000 1.183 181 A CA 0.677 53.028 52.037 0.523 0.000 0.622 181 A CB -1.285 18.072 19.000 0.595 0.000 0.824 181 A HN 0.102 nan 8.150 nan 0.000 0.444 182 Y N 0.001 120.557 120.300 0.426 0.000 2.436 182 Y HA 0.374 4.922 4.550 -0.004 0.000 0.343 182 Y C 0.696 176.757 175.900 0.267 0.000 1.008 182 Y CA -0.220 58.108 58.100 0.381 0.000 1.241 182 Y CB 1.044 39.669 38.460 0.276 0.000 1.153 182 Y HN 0.126 nan 8.280 nan 0.000 0.521 183 V N 2.550 122.659 119.914 0.325 0.000 2.778 183 V HA 0.419 4.536 4.120 -0.004 0.000 0.356 183 V C -0.731 175.357 176.094 -0.010 0.000 1.283 183 V CA -0.517 61.849 62.300 0.111 0.000 1.247 183 V CB -0.426 31.418 31.823 0.036 0.000 1.408 183 V HN 0.424 nan 8.190 nan 0.000 0.620 184 L N 2.727 123.945 121.223 -0.007 0.000 2.360 184 L HA 0.746 5.083 4.340 -0.004 0.000 0.271 184 L C -2.099 174.652 176.870 -0.199 0.000 1.057 184 L CA -1.991 52.716 54.840 -0.222 0.000 0.803 184 L CB 1.376 43.334 42.059 -0.168 0.000 1.207 184 L HN 0.193 nan 8.230 nan 0.000 0.445 185 P HA 0.117 nan 4.420 nan 0.000 0.276 185 P C 0.061 177.261 177.300 -0.167 0.000 1.264 185 P CA -0.213 62.776 63.100 -0.185 0.000 0.769 185 P CB 0.893 32.485 31.700 -0.180 0.000 0.840 186 A N 5.399 128.154 122.820 -0.109 0.000 1.915 186 A HA -0.280 4.037 4.320 -0.004 0.000 0.220 186 A C 1.987 179.504 177.584 -0.111 0.000 1.198 186 A CA 1.703 53.677 52.037 -0.104 0.000 0.647 186 A CB -1.026 17.928 19.000 -0.076 0.000 0.825 186 A HN 0.546 nan 8.150 nan 0.000 0.456 187 E N -0.414 119.731 120.200 -0.091 0.000 2.197 187 E HA -0.214 4.134 4.350 -0.004 0.000 0.205 187 E C 2.067 178.608 176.600 -0.099 0.000 1.029 187 E CA 1.569 57.922 56.400 -0.078 0.000 0.828 187 E CB -0.904 28.765 29.700 -0.052 0.000 0.737 187 E HN 0.480 nan 8.360 nan 0.000 0.464 188 V N 1.639 121.473 119.914 -0.134 0.000 2.331 188 V HA -0.183 3.935 4.120 -0.004 0.000 0.242 188 V C 1.582 177.577 176.094 -0.164 0.000 1.034 188 V CA 1.826 64.029 62.300 -0.162 0.000 1.027 188 V CB -0.474 31.186 31.823 -0.273 0.000 0.667 188 V HN 0.073 nan 8.190 nan 0.000 0.457 189 D N 0.305 120.603 120.400 -0.170 0.000 2.228 189 D HA -0.201 4.437 4.640 -0.004 0.000 0.203 189 D C 1.800 178.000 176.300 -0.166 0.000 0.988 189 D CA 1.390 55.290 54.000 -0.165 0.000 0.864 189 D CB -0.276 40.423 40.800 -0.168 0.000 0.928 189 D HN 0.428 nan 8.370 nan 0.000 0.469 190 L N 0.034 121.168 121.223 -0.149 0.000 2.049 190 L HA 0.021 4.359 4.340 -0.004 0.000 0.203 190 L C 1.863 178.636 176.870 -0.162 0.000 1.074 190 L CA 1.378 56.135 54.840 -0.139 0.000 0.749 190 L CB -0.451 41.542 42.059 -0.110 0.000 0.907 190 L HN -0.019 nan 8.230 nan 0.000 0.439 191 I N 0.265 120.726 120.570 -0.181 0.000 2.567 191 I HA -0.198 3.970 4.170 -0.004 0.000 0.257 191 I C 2.467 178.351 176.117 -0.388 0.000 1.184 191 I CA 0.751 61.879 61.300 -0.286 0.000 1.451 191 I CB -0.818 37.046 38.000 -0.226 0.000 1.089 191 I HN 0.437 nan 8.210 nan 0.000 0.441 192 A N 0.997 123.686 122.820 -0.218 0.000 1.824 192 A HA -0.153 4.164 4.320 -0.004 0.000 0.215 192 A C 2.370 179.896 177.584 -0.098 0.000 1.244 192 A CA 2.137 54.097 52.037 -0.128 0.000 0.604 192 A CB -1.261 17.676 19.000 -0.106 0.000 0.900 192 A HN 0.270 nan 8.150 nan 0.000 0.455 193 T N 0.768 115.248 114.554 -0.124 0.000 2.653 193 T HA -0.272 4.076 4.350 -0.004 0.000 0.267 193 T C 2.087 176.762 174.700 -0.041 0.000 1.037 193 T CA 2.406 64.431 62.100 -0.125 0.000 1.159 193 T CB -0.765 67.985 68.868 -0.197 0.000 0.859 193 T HN 0.693 nan 8.240 nan 0.000 0.449 194 A N 1.115 123.885 122.820 -0.083 0.000 1.869 194 A HA -0.258 4.060 4.320 -0.004 0.000 0.218 194 A C 1.929 179.564 177.584 0.086 0.000 1.203 194 A CA 2.299 54.318 52.037 -0.029 0.000 0.638 194 A CB -1.177 17.765 19.000 -0.097 0.000 0.831 194 A HN 0.788 nan 8.150 nan 0.000 0.450 195 H N -3.513 115.541 119.070 -0.027 0.000 2.389 195 H HA -0.153 4.400 4.556 -0.004 0.000 0.299 195 H C 1.996 177.162 175.328 -0.270 0.000 1.081 195 H CA 1.317 57.302 56.048 -0.104 0.000 1.345 195 H CB -0.193 29.481 29.762 -0.148 0.000 1.393 195 H HN 0.683 nan 8.280 nan 0.000 0.520 196 Y N 1.737 121.873 120.300 -0.274 0.000 2.298 196 Y HA -0.220 4.328 4.550 -0.004 0.000 0.287 196 Y C 1.801 177.620 175.900 -0.135 0.000 1.164 196 Y CA 1.135 59.026 58.100 -0.349 0.000 1.229 196 Y CB -0.334 38.026 38.460 -0.166 0.000 0.977 196 Y HN 0.125 nan 8.280 nan 0.000 0.538 197 L N -0.864 120.485 121.223 0.210 0.000 2.249 197 L HA -0.012 4.325 4.340 -0.004 0.000 0.207 197 L C 2.310 179.237 176.870 0.094 0.000 1.090 197 L CA 0.929 55.883 54.840 0.190 0.000 0.802 197 L CB -0.432 41.736 42.059 0.182 0.000 0.947 197 L HN 0.096 nan 8.230 nan 0.000 0.453 198 E N 0.718 120.978 120.200 0.100 0.000 2.106 198 E HA -0.172 4.175 4.350 -0.004 0.000 0.192 198 E C 2.268 178.825 176.600 -0.071 0.000 0.984 198 E CA 1.167 57.631 56.400 0.108 0.000 0.806 198 E CB 0.065 29.948 29.700 0.305 0.000 0.750 198 E HN 0.435 nan 8.360 nan 0.000 0.458 199 A N 0.822 123.580 122.820 -0.104 0.000 1.873 199 A HA -0.151 4.167 4.320 -0.004 0.000 0.215 199 A C 2.094 179.625 177.584 -0.089 0.000 1.186 199 A CA 0.908 52.819 52.037 -0.211 0.000 0.616 199 A CB -0.761 18.161 19.000 -0.129 0.000 0.823 199 A HN 0.279 nan 8.150 nan 0.000 0.442 200 L N -1.222 120.038 121.223 0.061 0.000 2.456 200 L HA -0.236 4.102 4.340 -0.004 0.000 0.225 200 L C 2.604 179.414 176.870 -0.100 0.000 1.142 200 L CA 1.192 56.016 54.840 -0.026 0.000 0.796 200 L CB -0.254 41.847 42.059 0.070 0.000 0.920 200 L HN 0.427 nan 8.230 nan 0.000 0.446 201 R N -2.319 118.113 120.500 -0.112 0.000 2.257 201 R HA 0.061 4.399 4.340 -0.004 0.000 0.195 201 R C 2.021 178.217 176.300 -0.174 0.000 0.921 201 R CA 0.267 56.297 56.100 -0.117 0.000 1.069 201 R CB 0.165 30.419 30.300 -0.076 0.000 1.115 201 R HN 0.104 nan 8.270 nan 0.000 0.571 202 V N 2.662 122.400 119.914 -0.294 0.000 2.594 202 V HA -0.273 3.845 4.120 -0.004 0.000 0.253 202 V C 2.370 178.320 176.094 -0.239 0.000 1.069 202 V CA 2.079 64.147 62.300 -0.385 0.000 1.082 202 V CB -0.509 30.775 31.823 -0.897 0.000 0.680 202 V HN 0.380 nan 8.190 nan 0.000 0.469 203 Q N 0.190 119.885 119.800 -0.176 0.000 2.046 203 Q HA -0.125 4.213 4.340 -0.004 0.000 0.200 203 Q C 1.989 177.991 176.000 0.002 0.000 0.975 203 Q CA 2.086 57.891 55.803 0.004 0.000 0.836 203 Q CB -1.362 27.364 28.738 -0.019 0.000 0.896 203 Q HN 0.304 nan 8.270 nan 0.000 0.428 204 V N 1.235 121.106 119.914 -0.072 0.000 2.317 204 V HA -0.335 3.782 4.120 -0.004 0.000 0.251 204 V C 2.454 178.473 176.094 -0.125 0.000 1.065 204 V CA 2.381 64.622 62.300 -0.098 0.000 1.049 204 V CB -0.620 31.149 31.823 -0.091 0.000 0.651 204 V HN 0.561 nan 8.190 nan 0.000 0.450 205 K N -0.507 119.821 120.400 -0.121 0.000 2.366 205 K HA 0.020 4.338 4.320 -0.004 0.000 0.198 205 K C 1.918 178.437 176.600 -0.135 0.000 1.044 205 K CA 1.041 57.251 56.287 -0.128 0.000 0.973 205 K CB -0.101 32.323 32.500 -0.127 0.000 0.767 205 K HN 0.464 nan 8.250 nan 0.000 0.475 206 A N 0.416 123.169 122.820 -0.112 0.000 1.984 206 A HA 0.179 4.497 4.320 -0.004 0.000 0.214 206 A C 2.183 179.670 177.584 -0.161 0.000 1.173 206 A CA 0.915 52.904 52.037 -0.080 0.000 0.673 206 A CB -0.338 18.695 19.000 0.055 0.000 0.830 206 A HN 0.359 nan 8.150 nan 0.000 0.453 207 A N 0.330 122.951 122.820 -0.332 0.000 1.969 207 A HA -0.126 4.192 4.320 -0.004 0.000 0.218 207 A C 2.181 179.619 177.584 -0.243 0.000 1.169 207 A CA 1.630 53.401 52.037 -0.444 0.000 0.635 207 A CB -0.469 18.185 19.000 -0.576 0.000 0.810 207 A HN 0.557 nan 8.150 nan 0.000 0.445 208 R N -0.165 120.217 120.500 -0.198 0.000 2.081 208 R HA -0.104 4.234 4.340 -0.004 0.000 0.235 208 R C 2.232 178.446 176.300 -0.143 0.000 1.131 208 R CA 1.627 57.632 56.100 -0.158 0.000 0.960 208 R CB -0.458 29.756 30.300 -0.143 0.000 0.856 208 R HN 0.392 nan 8.270 nan 0.000 0.436 209 A N 0.978 123.709 122.820 -0.148 0.000 1.902 209 A HA -0.192 4.126 4.320 -0.004 0.000 0.217 209 A C 2.275 179.925 177.584 0.110 0.000 1.181 209 A CA 1.571 53.528 52.037 -0.133 0.000 0.623 209 A CB -0.580 18.131 19.000 -0.482 0.000 0.818 209 A HN 0.494 nan 8.150 nan 0.000 0.443 210 M N -0.489 119.126 119.600 0.025 0.000 2.108 210 M HA -0.212 4.266 4.480 -0.004 0.000 0.261 210 M C 2.346 178.537 176.300 -0.183 0.000 1.066 210 M CA 1.655 56.931 55.300 -0.041 0.000 1.107 210 M CB -0.299 32.243 32.600 -0.097 0.000 1.356 210 M HN 0.484 nan 8.290 nan 0.000 0.406 211 A N 0.582 123.294 122.820 -0.180 0.000 1.978 211 A HA -0.167 4.151 4.320 -0.004 0.000 0.220 211 A C 1.785 179.232 177.584 -0.227 0.000 1.170 211 A CA 1.225 53.144 52.037 -0.197 0.000 0.636 211 A CB -0.743 18.163 19.000 -0.156 0.000 0.810 211 A HN 0.494 nan 8.150 nan 0.000 0.448 212 I N -1.077 119.336 120.570 -0.262 0.000 2.099 212 I HA -0.207 3.961 4.170 -0.004 0.000 0.239 212 I C 2.290 178.153 176.117 -0.422 0.000 1.066 212 I CA 1.546 62.628 61.300 -0.364 0.000 1.324 212 I CB -1.843 35.865 38.000 -0.485 0.000 1.037 212 I HN 0.328 nan 8.210 nan 0.000 0.401 213 F N 0.930 120.705 119.950 -0.292 0.000 2.187 213 F HA 0.091 4.616 4.527 -0.004 0.000 0.295 213 F C 2.627 177.872 175.800 -0.924 0.000 1.091 213 F CA 0.945 58.655 58.000 -0.483 0.000 1.308 213 F CB -1.645 37.050 39.000 -0.509 0.000 1.030 213 F HN 0.067 nan 8.300 nan 0.000 0.487 214 G N -1.162 107.149 108.800 -0.815 0.000 2.679 214 G HA2 0.220 4.177 3.960 -0.004 0.000 0.212 214 G HA3 0.220 4.177 3.960 -0.004 0.000 0.212 214 G C 1.441 176.074 174.900 -0.445 0.000 1.137 214 G CA 0.909 45.407 45.100 -1.004 0.000 0.787 214 G HN 0.558 nan 8.290 nan 0.000 0.534 215 A N -0.975 121.681 122.820 -0.273 0.000 2.640 215 A HA -0.189 4.129 4.320 -0.004 0.000 0.233 215 A C 0.900 178.427 177.584 -0.095 0.000 0.621 215 A CA 2.035 54.004 52.037 -0.113 0.000 1.214 215 A CB -1.585 17.406 19.000 -0.016 0.000 1.351 215 A HN 1.289 nan 8.150 nan 0.000 0.694 216 K N -0.506 119.831 120.400 -0.105 0.000 2.615 216 K HA 0.652 4.970 4.320 -0.004 0.000 0.291 216 K C -1.091 175.456 176.600 -0.089 0.000 1.017 216 K CA -0.088 56.152 56.287 -0.077 0.000 0.882 216 K CB 1.118 33.599 32.500 -0.030 0.000 1.522 216 K HN 0.858 nan 8.250 nan 0.000 0.412 217 N N 1.104 119.751 118.700 -0.088 0.000 2.493 217 N HA 0.330 5.068 4.740 -0.004 0.000 0.279 217 N C -2.673 172.772 175.510 -0.107 0.000 1.082 217 N CA -0.889 52.095 53.050 -0.109 0.000 0.963 217 N CB 1.682 40.066 38.487 -0.172 0.000 1.627 217 N HN 0.618 nan 8.380 nan 0.000 0.499 218 P HA 0.244 nan 4.420 nan 0.000 0.274 218 P C -1.051 176.221 177.300 -0.047 0.000 1.260 218 P CA 0.229 63.246 63.100 -0.138 0.000 0.793 218 P CB 0.294 31.847 31.700 -0.244 0.000 1.048 219 H N -2.646 116.436 119.070 0.020 0.000 3.477 219 H HA -0.095 4.458 4.556 -0.004 0.000 0.272 219 H C -0.041 175.310 175.328 0.039 0.000 0.716 219 H CA 0.503 56.579 56.048 0.046 0.000 0.816 219 H CB -1.620 28.163 29.762 0.036 0.000 1.403 219 H HN 0.366 nan 8.280 nan 0.000 0.299 220 T N 3.466 118.146 114.554 0.210 0.000 2.881 220 T HA 0.459 4.806 4.350 -0.004 0.000 0.278 220 T C 0.798 175.614 174.700 0.194 0.000 0.982 220 T CA -0.504 61.676 62.100 0.134 0.000 0.989 220 T CB 1.188 70.115 68.868 0.098 0.000 1.058 220 T HN 0.496 nan 8.240 nan 0.000 0.529 221 Q N 0.691 120.616 119.800 0.208 0.000 3.891 221 Q HA 0.313 4.651 4.340 -0.004 0.000 0.190 221 Q C -1.046 175.144 176.000 0.318 0.000 0.886 221 Q CA -0.192 55.757 55.803 0.243 0.000 0.747 221 Q CB 0.208 29.041 28.738 0.158 0.000 1.476 221 Q HN 0.686 nan 8.270 nan 0.000 0.452 222 F N -2.198 117.775 119.950 0.039 0.000 3.020 222 F HA 0.271 4.796 4.527 -0.004 0.000 0.392 222 F C 0.012 175.819 175.800 0.011 0.000 1.018 222 F CA 0.130 58.135 58.000 0.008 0.000 1.045 222 F CB -0.100 38.885 39.000 -0.025 0.000 1.261 222 F HN 0.018 nan 8.300 nan 0.000 0.549 223 T N 2.087 116.427 114.554 -0.357 0.000 2.909 223 T HA 0.702 5.050 4.350 -0.004 0.000 0.289 223 T C -0.239 174.378 174.700 -0.140 0.000 1.005 223 T CA 0.088 61.926 62.100 -0.436 0.000 1.084 223 T CB 1.854 70.533 68.868 -0.315 0.000 0.975 223 T HN 0.894 nan 8.240 nan 0.000 0.509 224 V N -0.923 118.931 119.914 -0.099 0.000 3.120 224 V HA 0.613 4.730 4.120 -0.004 0.000 0.303 224 V C -0.251 175.880 176.094 0.061 0.000 1.238 224 V CA -1.443 60.892 62.300 0.057 0.000 1.008 224 V CB 1.418 33.339 31.823 0.162 0.000 1.064 224 V HN 0.805 nan 8.190 nan 0.000 0.434 225 V N 3.429 123.405 119.914 0.103 0.000 2.493 225 V HA 0.518 4.635 4.120 -0.004 0.000 0.292 225 V C 1.621 177.726 176.094 0.017 0.000 1.016 225 V CA 1.884 64.142 62.300 -0.071 0.000 1.097 225 V CB -0.166 31.564 31.823 -0.155 0.000 0.947 225 V HN 1.915 nan 8.190 nan 0.000 0.479 226 G N 3.359 112.045 108.800 -0.190 0.000 2.307 226 G HA2 0.151 4.109 3.960 -0.004 0.000 0.210 226 G HA3 0.151 4.109 3.960 -0.004 0.000 0.210 226 G C 0.723 175.514 174.900 -0.183 0.000 1.005 226 G CA -0.145 44.778 45.100 -0.297 0.000 0.634 226 G HN 2.319 nan 8.290 nan 0.000 0.496 227 G N -0.379 108.402 108.800 -0.031 0.000 3.399 227 G HA2 0.331 4.288 3.960 -0.004 0.000 0.685 227 G HA3 0.331 4.288 3.960 -0.004 0.000 0.685 227 G C 0.959 175.829 174.900 -0.049 0.000 0.952 227 G CA 0.566 45.629 45.100 -0.063 0.000 0.793 227 G HN 2.360 nan 8.290 nan 0.000 0.492 228 C N 0.362 119.552 119.300 -0.184 0.000 0.168 228 C HA 0.043 4.501 4.460 -0.004 0.000 0.017 228 C C 1.798 176.670 174.990 -0.198 0.000 0.171 228 C CA 1.105 59.952 59.018 -0.286 0.000 0.499 228 C CB -1.577 25.966 27.740 -0.328 0.000 3.212 228 C HN 2.578 nan 8.230 nan 0.000 1.118 229 T N -2.782 111.661 114.554 -0.186 0.000 2.959 229 T HA 0.102 4.450 4.350 -0.004 0.000 0.254 229 T C 0.405 174.985 174.700 -0.199 0.000 1.003 229 T CA 0.695 62.696 62.100 -0.164 0.000 0.950 229 T CB -0.137 68.719 68.868 -0.020 0.000 1.090 229 T HN 0.753 nan 8.240 nan 0.000 0.503 230 N N 1.397 120.033 118.700 -0.108 0.000 2.671 230 N HA 0.173 4.911 4.740 -0.004 0.000 0.274 230 N C -0.148 175.309 175.510 -0.089 0.000 1.188 230 N CA -0.319 52.725 53.050 -0.010 0.000 1.065 230 N CB -0.396 38.183 38.487 0.154 0.000 1.415 230 N HN 0.390 nan 8.380 nan 0.000 0.511 231 Y N 0.032 120.375 120.300 0.071 0.000 2.314 231 Y HA -0.105 4.443 4.550 -0.004 0.000 0.293 231 Y C 2.012 177.946 175.900 0.057 0.000 1.129 231 Y CA 0.729 58.861 58.100 0.054 0.000 1.201 231 Y CB -0.025 38.456 38.460 0.034 0.000 0.999 231 Y HN 0.410 nan 8.280 nan 0.000 0.541 232 D N -0.173 120.334 120.400 0.179 0.000 2.117 232 D HA -0.167 4.471 4.640 -0.004 0.000 0.197 232 D C 1.898 178.259 176.300 0.101 0.000 0.987 232 D CA 1.598 55.668 54.000 0.118 0.000 0.829 232 D CB -0.268 40.583 40.800 0.085 0.000 0.961 232 D HN 0.203 nan 8.370 nan 0.000 0.460 233 S N -0.907 114.862 115.700 0.114 0.000 2.803 233 S HA 0.007 4.475 4.470 -0.004 0.000 0.226 233 S C 1.202 175.931 174.600 0.215 0.000 0.962 233 S CA -0.128 58.163 58.200 0.152 0.000 0.968 233 S CB -0.075 63.258 63.200 0.222 0.000 0.786 233 S HN 0.190 nan 8.310 nan 0.000 0.527 234 L N 0.678 121.989 121.223 0.147 0.000 2.701 234 L HA 0.440 4.778 4.340 -0.004 0.000 0.238 234 L C 0.917 177.851 176.870 0.106 0.000 1.106 234 L CA 0.040 54.956 54.840 0.126 0.000 0.898 234 L CB -0.194 41.931 42.059 0.109 0.000 1.188 234 L HN 0.233 nan 8.230 nan 0.000 0.508 235 R N 1.461 122.018 120.500 0.096 0.000 2.583 235 R HA -0.022 4.316 4.340 -0.004 0.000 0.274 235 R C -1.223 175.118 176.300 0.069 0.000 0.998 235 R CA -0.767 55.375 56.100 0.071 0.000 1.081 235 R CB -0.010 30.324 30.300 0.057 0.000 0.940 235 R HN 0.013 nan 8.270 nan 0.000 0.413 236 P HA -0.235 nan 4.420 nan 0.000 0.216 236 P C 0.218 177.552 177.300 0.056 0.000 1.154 236 P CA 1.652 64.786 63.100 0.056 0.000 0.865 236 P CB 0.244 31.970 31.700 0.044 0.000 0.789 237 E N -0.156 120.071 120.200 0.044 0.000 2.051 237 E HA -0.152 4.196 4.350 -0.004 0.000 0.192 237 E C 2.257 178.878 176.600 0.035 0.000 0.991 237 E CA 0.872 57.293 56.400 0.035 0.000 0.799 237 E CB -0.731 28.983 29.700 0.024 0.000 0.748 237 E HN 0.052 nan 8.360 nan 0.000 0.449 238 R N 0.428 120.949 120.500 0.036 0.000 2.200 238 R HA -0.025 4.313 4.340 -0.004 0.000 0.234 238 R C 2.074 178.390 176.300 0.028 0.000 1.127 238 R CA 0.884 56.994 56.100 0.016 0.000 0.989 238 R CB -0.406 29.905 30.300 0.017 0.000 0.869 238 R HN 0.362 nan 8.270 nan 0.000 0.459 239 I N -0.290 120.333 120.570 0.089 0.000 3.030 239 I HA -0.069 4.099 4.170 -0.004 0.000 0.270 239 I C 2.164 178.376 176.117 0.157 0.000 1.211 239 I CA 0.480 61.873 61.300 0.154 0.000 1.479 239 I CB -0.116 37.979 38.000 0.159 0.000 1.105 239 I HN 0.015 nan 8.210 nan 0.000 0.447 240 A N 1.237 124.117 122.820 0.099 0.000 1.855 240 A HA -0.198 4.120 4.320 -0.004 0.000 0.213 240 A C 2.256 179.880 177.584 0.067 0.000 1.195 240 A CA 1.488 53.574 52.037 0.082 0.000 0.610 240 A CB -0.568 18.463 19.000 0.053 0.000 0.837 240 A HN 0.529 nan 8.150 nan 0.000 0.444 241 E N -1.362 118.862 120.200 0.039 0.000 2.268 241 E HA -0.193 4.155 4.350 -0.004 0.000 0.195 241 E C 1.680 178.276 176.600 -0.007 0.000 0.995 241 E CA 1.204 57.605 56.400 0.000 0.000 0.836 241 E CB -0.357 29.329 29.700 -0.023 0.000 0.763 241 E HN 0.596 nan 8.360 nan 0.000 0.491 242 F N 1.349 121.233 119.950 -0.109 0.000 2.187 242 F HA 0.093 4.618 4.527 -0.004 0.000 0.295 242 F C 2.460 178.265 175.800 0.008 0.000 1.091 242 F CA 1.031 58.944 58.000 -0.145 0.000 1.308 242 F CB -0.031 38.792 39.000 -0.295 0.000 1.030 242 F HN -0.143 nan 8.300 nan 0.000 0.487 243 R N 0.818 121.415 120.500 0.163 0.000 2.107 243 R HA -0.187 4.151 4.340 -0.004 0.000 0.223 243 R C 2.417 178.750 176.300 0.055 0.000 1.138 243 R CA 2.014 58.213 56.100 0.165 0.000 0.900 243 R CB -0.586 29.824 30.300 0.184 0.000 0.814 243 R HN 0.128 nan 8.270 nan 0.000 0.437 244 K N -0.030 120.384 120.400 0.022 0.000 2.148 244 K HA -0.260 4.057 4.320 -0.004 0.000 0.213 244 K C 2.050 178.606 176.600 -0.073 0.000 1.050 244 K CA 1.914 58.189 56.287 -0.020 0.000 0.932 244 K CB -0.261 32.226 32.500 -0.021 0.000 0.717 244 K HN 0.075 nan 8.250 nan 0.000 0.462 245 L N 0.170 121.319 121.223 -0.123 0.000 1.976 245 L HA -0.206 4.132 4.340 -0.004 0.000 0.209 245 L C 2.264 179.011 176.870 -0.205 0.000 1.071 245 L CA 1.824 56.553 54.840 -0.184 0.000 0.746 245 L CB -1.032 40.880 42.059 -0.245 0.000 0.890 245 L HN 0.301 nan 8.230 nan 0.000 0.432 246 Y N 0.927 120.961 120.300 -0.444 0.000 2.224 246 Y HA -0.301 4.246 4.550 -0.004 0.000 0.289 246 Y C 2.273 178.067 175.900 -0.176 0.000 1.146 246 Y CA 2.095 59.961 58.100 -0.391 0.000 1.182 246 Y CB -0.329 37.769 38.460 -0.603 0.000 0.983 246 Y HN 0.339 nan 8.280 nan 0.000 0.524 247 K N 0.536 120.688 120.400 -0.415 0.000 2.026 247 K HA -0.193 4.125 4.320 -0.004 0.000 0.208 247 K C 2.005 178.432 176.600 -0.287 0.000 1.048 247 K CA 1.978 58.007 56.287 -0.431 0.000 0.929 247 K CB -0.843 31.556 32.500 -0.169 0.000 0.713 247 K HN 0.498 nan 8.250 nan 0.000 0.439 248 E N 0.915 121.005 120.200 -0.183 0.000 2.038 248 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 248 E C 1.941 178.487 176.600 -0.090 0.000 1.000 248 E CA 1.981 58.318 56.400 -0.105 0.000 0.803 248 E CB -0.023 29.627 29.700 -0.084 0.000 0.750 248 E HN 0.210 nan 8.360 nan 0.000 0.448 249 V N 0.981 120.812 119.914 -0.138 0.000 2.287 249 V HA -0.300 3.817 4.120 -0.004 0.000 0.248 249 V C 2.513 178.567 176.094 -0.067 0.000 1.053 249 V CA 2.245 64.490 62.300 -0.092 0.000 1.027 249 V CB -0.872 30.895 31.823 -0.094 0.000 0.646 249 V HN 0.214 nan 8.190 nan 0.000 0.447 250 R N 0.923 121.278 120.500 -0.240 0.000 2.097 250 R HA -0.256 4.082 4.340 -0.004 0.000 0.236 250 R C 2.351 178.597 176.300 -0.090 0.000 1.135 250 R CA 2.454 58.406 56.100 -0.246 0.000 0.934 250 R CB -0.834 29.124 30.300 -0.570 0.000 0.846 250 R HN 0.654 nan 8.270 nan 0.000 0.431 251 E N -1.085 119.058 120.200 -0.095 0.000 2.108 251 E HA -0.278 4.070 4.350 -0.004 0.000 0.203 251 E C 1.797 178.415 176.600 0.030 0.000 1.022 251 E CA 1.879 58.258 56.400 -0.035 0.000 0.823 251 E CB -0.325 29.357 29.700 -0.031 0.000 0.744 251 E HN 0.423 nan 8.360 nan 0.000 0.456 252 F N 0.813 120.726 119.950 -0.061 0.000 2.075 252 F HA -0.180 4.345 4.527 -0.004 0.000 0.297 252 F C 2.112 177.936 175.800 0.039 0.000 1.113 252 F CA 1.645 59.630 58.000 -0.025 0.000 1.218 252 F CB -0.179 38.803 39.000 -0.031 0.000 0.984 252 F HN 0.025 nan 8.300 nan 0.000 0.472 253 I N -0.024 120.720 120.570 0.290 0.000 2.163 253 I HA -0.309 3.858 4.170 -0.004 0.000 0.243 253 I C 2.187 178.435 176.117 0.218 0.000 1.085 253 I CA 1.677 63.135 61.300 0.264 0.000 1.347 253 I CB -0.589 37.506 38.000 0.157 0.000 1.044 253 I HN 0.232 nan 8.210 nan 0.000 0.408 254 E N 0.348 120.607 120.200 0.097 0.000 1.994 254 E HA -0.258 4.090 4.350 -0.004 0.000 0.197 254 E C 1.959 178.557 176.600 -0.003 0.000 0.982 254 E CA 0.963 57.385 56.400 0.037 0.000 0.855 254 E CB -0.305 29.394 29.700 -0.001 0.000 0.806 254 E HN 0.261 nan 8.360 nan 0.000 0.495 255 Q N 0.336 120.108 119.800 -0.048 0.000 2.001 255 Q HA -0.269 4.069 4.340 -0.004 0.000 0.222 255 Q C 2.107 178.028 176.000 -0.131 0.000 1.063 255 Q CA 2.902 58.647 55.803 -0.097 0.000 0.911 255 Q CB -0.497 28.156 28.738 -0.141 0.000 1.041 255 Q HN 0.192 nan 8.270 nan 0.000 0.433 256 V N -0.923 118.828 119.914 -0.270 0.000 3.052 256 V HA -0.113 4.004 4.120 -0.004 0.000 0.254 256 V C 1.527 177.606 176.094 -0.024 0.000 1.100 256 V CA 1.373 63.460 62.300 -0.356 0.000 1.112 256 V CB -0.554 30.600 31.823 -1.115 0.000 0.738 256 V HN 0.436 nan 8.190 nan 0.000 0.469 257 Y N 0.308 120.587 120.300 -0.036 0.000 2.163 257 Y HA -0.023 4.525 4.550 -0.004 0.000 0.288 257 Y C 2.331 178.232 175.900 0.001 0.000 1.112 257 Y CA 1.245 59.420 58.100 0.126 0.000 1.104 257 Y CB -0.194 38.361 38.460 0.159 0.000 1.016 257 Y HN 0.021 nan 8.280 nan 0.000 0.497 258 I N 0.708 121.195 120.570 -0.138 0.000 2.163 258 I HA -0.321 3.847 4.170 -0.004 0.000 0.243 258 I C 2.524 178.525 176.117 -0.193 0.000 1.085 258 I CA 2.301 63.413 61.300 -0.314 0.000 1.347 258 I CB -1.452 36.438 38.000 -0.185 0.000 1.044 258 I HN 0.507 nan 8.210 nan 0.000 0.408 259 T N -1.086 113.425 114.554 -0.073 0.000 2.624 259 T HA -0.280 4.068 4.350 -0.004 0.000 0.268 259 T C 1.556 176.271 174.700 0.025 0.000 1.041 259 T CA 2.151 64.239 62.100 -0.021 0.000 1.159 259 T CB -0.745 68.124 68.868 0.003 0.000 0.863 259 T HN 0.194 nan 8.240 nan 0.000 0.434 260 D N 0.891 121.359 120.400 0.112 0.000 2.178 260 D HA 0.066 4.703 4.640 -0.004 0.000 0.202 260 D C 1.942 178.362 176.300 0.200 0.000 0.974 260 D CA 0.714 54.864 54.000 0.249 0.000 0.841 260 D CB -0.352 40.758 40.800 0.516 0.000 0.953 260 D HN 0.390 nan 8.370 nan 0.000 0.478 261 L N -0.117 121.037 121.223 -0.116 0.000 2.068 261 L HA 0.015 4.353 4.340 -0.004 0.000 0.204 261 L C 1.896 178.594 176.870 -0.286 0.000 1.076 261 L CA 1.213 55.758 54.840 -0.492 0.000 0.753 261 L CB -0.276 41.048 42.059 -1.226 0.000 0.910 261 L HN 0.025 nan 8.230 nan 0.000 0.439 262 L N -0.260 120.820 121.223 -0.238 0.000 2.042 262 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 262 L C 2.683 179.508 176.870 -0.075 0.000 1.076 262 L CA 1.259 56.003 54.840 -0.160 0.000 0.749 262 L CB -0.904 41.069 42.059 -0.144 0.000 0.893 262 L HN 0.460 nan 8.230 nan 0.000 0.432 263 A N -0.332 122.484 122.820 -0.007 0.000 1.832 263 A HA -0.156 4.162 4.320 -0.004 0.000 0.214 263 A C 2.270 179.980 177.584 0.211 0.000 1.200 263 A CA 1.710 53.810 52.037 0.105 0.000 0.610 263 A CB -0.975 18.108 19.000 0.137 0.000 0.842 263 A HN 0.148 nan 8.150 nan 0.000 0.444 264 V N 0.257 120.265 119.914 0.156 0.000 2.380 264 V HA -0.318 3.800 4.120 -0.004 0.000 0.251 264 V C 3.020 179.206 176.094 0.155 0.000 1.063 264 V CA 2.024 64.415 62.300 0.151 0.000 1.055 264 V CB -1.416 30.386 31.823 -0.036 0.000 0.657 264 V HN 0.649 nan 8.190 nan 0.000 0.455 265 A N 0.336 123.145 122.820 -0.019 0.000 1.859 265 A HA -0.149 4.169 4.320 -0.004 0.000 0.217 265 A C 2.484 180.111 177.584 0.071 0.000 1.198 265 A CA 2.281 54.292 52.037 -0.042 0.000 0.629 265 A CB -1.573 17.359 19.000 -0.113 0.000 0.830 265 A HN 0.582 nan 8.150 nan 0.000 0.446 266 G N -0.345 108.444 108.800 -0.019 0.000 2.864 266 G HA2 -0.413 3.545 3.960 -0.004 0.000 0.250 266 G HA3 -0.413 3.545 3.960 -0.004 0.000 0.250 266 G C 1.257 175.979 174.900 -0.296 0.000 1.154 266 G CA 1.830 46.777 45.100 -0.254 0.000 0.755 266 G HN 0.525 nan 8.290 nan 0.000 0.697 267 F N -0.541 119.396 119.950 -0.021 0.000 2.192 267 F HA 0.013 4.538 4.527 -0.004 0.000 0.301 267 F C 1.891 177.560 175.800 -0.219 0.000 1.079 267 F CA 1.083 58.994 58.000 -0.149 0.000 1.303 267 F CB -0.459 38.399 39.000 -0.237 0.000 1.024 267 F HN 0.205 nan 8.300 nan 0.000 0.494 268 Y N -0.540 119.926 120.300 0.277 0.000 2.708 268 Y HA 0.226 4.774 4.550 -0.004 0.000 0.287 268 Y C 1.571 177.656 175.900 0.308 0.000 1.145 268 Y CA -0.769 57.561 58.100 0.383 0.000 1.249 268 Y CB -0.478 38.338 38.460 0.594 0.000 1.152 268 Y HN -0.087 nan 8.280 nan 0.000 0.532 269 K N 1.258 121.799 120.400 0.234 0.000 2.304 269 K HA -0.284 4.034 4.320 -0.004 0.000 0.204 269 K C 1.295 177.994 176.600 0.165 0.000 1.044 269 K CA 2.180 58.559 56.287 0.153 0.000 0.932 269 K CB -0.090 32.438 32.500 0.046 0.000 0.735 269 K HN 0.728 nan 8.250 nan 0.000 0.468 270 N N -1.213 117.585 118.700 0.163 0.000 2.166 270 N HA -0.192 4.545 4.740 -0.004 0.000 0.186 270 N C 1.235 176.781 175.510 0.060 0.000 1.019 270 N CA 1.164 54.247 53.050 0.055 0.000 0.856 270 N CB -0.513 37.956 38.487 -0.029 0.000 0.993 270 N HN 0.231 nan 8.380 nan 0.000 0.426 271 W N 0.961 122.375 121.300 0.189 0.000 2.560 271 W HA 0.088 4.746 4.660 -0.004 0.000 0.252 271 W C 2.062 178.668 176.519 0.145 0.000 1.242 271 W CA 0.588 58.053 57.345 0.200 0.000 1.242 271 W CB -0.016 29.638 29.460 0.323 0.000 1.136 271 W HN 0.238 nan 8.180 nan 0.000 0.625 272 A N -0.525 122.468 122.820 0.289 0.000 2.206 272 A HA 0.170 4.487 4.320 -0.004 0.000 0.211 272 A C 2.005 179.682 177.584 0.155 0.000 1.158 272 A CA 1.284 53.437 52.037 0.193 0.000 0.761 272 A CB -0.632 18.446 19.000 0.130 0.000 0.801 272 A HN 0.231 nan 8.150 nan 0.000 0.473 273 G N -0.905 107.968 108.800 0.122 0.000 3.324 273 G HA2 0.438 4.396 3.960 -0.004 0.000 0.251 273 G HA3 0.438 4.396 3.960 -0.004 0.000 0.251 273 G C 0.137 175.071 174.900 0.056 0.000 1.072 273 G CA 0.089 45.232 45.100 0.072 0.000 0.787 273 G HN 0.469 nan 8.290 nan 0.000 0.537 274 I N -0.402 120.232 120.570 0.107 0.000 2.509 274 I HA 0.642 4.810 4.170 -0.004 0.000 0.293 274 I C 0.310 176.577 176.117 0.251 0.000 1.020 274 I CA -0.272 61.087 61.300 0.098 0.000 1.088 274 I CB 1.655 39.546 38.000 -0.183 0.000 1.267 274 I HN 0.260 nan 8.210 nan 0.000 0.430 275 G N 5.603 114.524 108.800 0.202 0.000 2.883 275 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.219 275 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.219 275 G C -0.991 174.052 174.900 0.238 0.000 0.908 275 G CA -0.338 44.904 45.100 0.236 0.000 0.978 275 G HN 0.746 nan 8.290 nan 0.000 0.365 276 K N 2.032 122.560 120.400 0.214 0.000 2.507 276 K HA 0.597 4.915 4.320 -0.004 0.000 0.253 276 K C 0.762 177.519 176.600 0.263 0.000 0.969 276 K CA -0.361 56.078 56.287 0.253 0.000 0.908 276 K CB 1.570 34.189 32.500 0.198 0.000 1.127 276 K HN 0.591 nan 8.250 nan 0.000 0.437 277 T N -1.235 113.549 114.554 0.383 0.000 2.824 277 T HA 0.567 4.915 4.350 -0.004 0.000 0.277 277 T C -0.007 174.893 174.700 0.333 0.000 0.975 277 T CA -0.869 61.425 62.100 0.324 0.000 0.966 277 T CB 1.029 70.141 68.868 0.406 0.000 1.054 277 T HN 0.324 nan 8.240 nan 0.000 0.533 278 S N 1.380 117.036 115.700 -0.072 0.000 2.649 278 S HA 0.641 5.109 4.470 -0.004 0.000 0.274 278 S C -1.276 172.912 174.600 -0.687 0.000 1.176 278 S CA -0.975 57.100 58.200 -0.207 0.000 0.988 278 S CB 0.659 63.837 63.200 -0.038 0.000 1.071 278 S HN 0.881 nan 8.310 nan 0.000 0.478 279 N N 0.898 118.940 118.700 -1.096 0.000 4.227 279 N HA -0.075 4.663 4.740 -0.004 0.000 0.317 279 N C -2.057 172.576 175.510 -1.462 0.000 2.222 279 N CA 0.066 52.385 53.050 -1.219 0.000 2.762 279 N CB -0.595 36.944 38.487 -1.581 0.000 0.349 279 N HN 0.565 nan 8.380 nan 0.000 0.549 280 F N 1.667 121.575 119.950 -0.070 0.000 2.569 280 F HA 0.759 5.284 4.527 -0.003 0.000 0.312 280 F C -0.068 175.778 175.800 0.077 0.000 1.109 280 F CA -0.807 57.230 58.000 0.061 0.000 0.919 280 F CB 1.765 40.780 39.000 0.025 0.000 1.211 280 F HN 0.382 nan 8.300 nan 0.000 0.446 281 L N 1.812 123.095 121.223 0.100 0.000 2.513 281 L HA 0.844 5.182 4.340 -0.004 0.000 0.261 281 L C -1.125 175.554 176.870 -0.319 0.000 0.945 281 L CA 0.071 54.793 54.840 -0.196 0.000 0.848 281 L CB 2.472 44.267 42.059 -0.440 0.000 1.334 281 L HN 0.679 nan 8.230 nan 0.000 0.407 282 T N 2.093 116.429 114.554 -0.364 0.000 2.909 282 T HA 0.430 4.778 4.350 -0.004 0.000 0.299 282 T C 0.271 174.620 174.700 -0.584 0.000 1.073 282 T CA -0.034 61.830 62.100 -0.393 0.000 0.999 282 T CB 1.085 69.832 68.868 -0.202 0.000 1.098 282 T HN 1.037 nan 8.240 nan 0.000 0.477 283 C N 2.074 120.977 119.300 -0.661 0.000 2.668 283 C HA 0.772 5.229 4.460 -0.004 0.000 0.301 283 C C 1.347 176.117 174.990 -0.365 0.000 1.351 283 C CA -0.210 58.325 59.018 -0.805 0.000 1.757 283 C CB -1.936 25.207 27.740 -0.995 0.000 2.179 283 C HN 1.464 nan 8.230 nan 0.000 0.586 284 G N 0.969 109.623 108.800 -0.243 0.000 2.916 284 G HA2 0.160 4.118 3.960 -0.004 0.000 0.533 284 G HA3 0.160 4.118 3.960 -0.004 0.000 0.533 284 G C -0.848 173.975 174.900 -0.129 0.000 1.516 284 G CA 0.454 45.485 45.100 -0.116 0.000 0.944 284 G HN 1.188 nan 8.290 nan 0.000 0.555 285 E N -1.354 118.802 120.200 -0.073 0.000 2.401 285 E HA 0.563 4.910 4.350 -0.004 0.000 0.283 285 E C -0.542 176.031 176.600 -0.045 0.000 1.053 285 E CA -0.500 55.758 56.400 -0.235 0.000 0.842 285 E CB 0.354 29.744 29.700 -0.517 0.000 1.222 285 E HN 1.670 nan 8.360 nan 0.000 0.429 286 F N 0.794 120.743 119.950 -0.002 0.000 2.500 286 F HA -0.094 4.431 4.527 -0.004 0.000 0.451 286 F C -2.331 173.505 175.800 0.059 0.000 1.168 286 F CA 0.461 58.437 58.000 -0.041 0.000 1.435 286 F CB -1.328 37.812 39.000 0.233 0.000 2.128 286 F HN 0.265 nan 8.300 nan 0.000 0.752 287 P HA 0.472 nan 4.420 nan 0.000 0.285 287 P C 0.272 177.591 177.300 0.032 0.000 1.285 287 P CA -0.205 62.937 63.100 0.071 0.000 0.854 287 P CB 2.195 33.891 31.700 -0.006 0.000 1.180 288 T N -1.890 112.701 114.554 0.062 0.000 2.971 288 T HA 0.123 4.470 4.350 -0.004 0.000 0.252 288 T C -0.063 174.657 174.700 0.034 0.000 1.022 288 T CA 0.706 62.838 62.100 0.052 0.000 0.980 288 T CB -0.077 68.845 68.868 0.090 0.000 1.044 288 T HN 0.419 nan 8.240 nan 0.000 0.501 289 D N 1.376 121.797 120.400 0.036 0.000 2.473 289 D HA 0.153 4.791 4.640 -0.004 0.000 0.253 289 D C 0.330 176.635 176.300 0.008 0.000 1.233 289 D CA -0.173 53.857 54.000 0.050 0.000 0.908 289 D CB 1.482 42.330 40.800 0.080 0.000 1.170 289 D HN -0.018 nan 8.370 nan 0.000 0.558 290 E N 2.305 122.474 120.200 -0.051 0.000 2.472 290 E HA -0.129 4.219 4.350 -0.004 0.000 0.200 290 E C 0.567 176.948 176.600 -0.364 0.000 1.046 290 E CA 0.740 57.003 56.400 -0.228 0.000 0.871 290 E CB 0.348 29.849 29.700 -0.333 0.000 0.806 290 E HN 0.638 nan 8.360 nan 0.000 0.533 291 Y N 0.140 120.432 120.300 -0.014 0.000 2.522 291 Y HA 0.104 4.652 4.550 -0.004 0.000 0.277 291 Y C 0.811 176.727 175.900 0.025 0.000 1.104 291 Y CA -0.139 57.963 58.100 0.003 0.000 1.260 291 Y CB 0.621 39.077 38.460 -0.006 0.000 1.151 291 Y HN -0.149 nan 8.280 nan 0.000 0.539 292 D N 0.500 120.983 120.400 0.137 0.000 2.443 292 D HA 0.180 4.818 4.640 -0.004 0.000 0.221 292 D C 0.987 177.325 176.300 0.064 0.000 1.097 292 D CA 0.105 54.163 54.000 0.097 0.000 0.865 292 D CB 0.649 41.500 40.800 0.086 0.000 1.034 292 D HN 0.095 nan 8.370 nan 0.000 0.511 293 L N 2.990 124.252 121.223 0.064 0.000 2.079 293 L HA -0.156 4.182 4.340 -0.004 0.000 0.210 293 L C 1.410 178.302 176.870 0.036 0.000 1.081 293 L CA 0.808 55.676 54.840 0.046 0.000 0.752 293 L CB -0.272 41.821 42.059 0.056 0.000 0.896 293 L HN 0.496 nan 8.230 nan 0.000 0.433 294 N N -0.042 118.683 118.700 0.042 0.000 2.627 294 N HA -0.087 4.650 4.740 -0.004 0.000 0.196 294 N C 1.571 177.103 175.510 0.037 0.000 1.268 294 N CA 1.049 54.118 53.050 0.032 0.000 0.904 294 N CB 0.167 38.674 38.487 0.034 0.000 1.016 294 N HN 0.468 nan 8.380 nan 0.000 0.448 295 S N -0.000 115.730 115.700 0.051 0.000 2.510 295 S HA 0.096 4.564 4.470 -0.004 0.000 0.230 295 S C 0.834 175.496 174.600 0.104 0.000 1.066 295 S CA -0.379 57.865 58.200 0.072 0.000 0.941 295 S CB 0.069 63.315 63.200 0.077 0.000 0.829 295 S HN 0.073 nan 8.310 nan 0.000 0.530 296 R N 2.062 122.621 120.500 0.099 0.000 4.190 296 R HA -0.148 4.190 4.340 -0.004 0.000 0.233 296 R C 0.826 177.262 176.300 0.226 0.000 0.471 296 R CA 0.504 56.695 56.100 0.151 0.000 0.966 296 R CB -0.849 29.488 30.300 0.061 0.000 0.942 296 R HN 0.627 nan 8.270 nan 0.000 0.304 297 Y N 3.066 123.515 120.300 0.247 0.000 2.218 297 Y HA -0.373 4.175 4.550 -0.004 0.000 0.272 297 Y C 1.085 177.078 175.900 0.156 0.000 1.280 297 Y CA 2.309 60.573 58.100 0.272 0.000 1.117 297 Y CB -0.153 38.606 38.460 0.498 0.000 0.924 297 Y HN 0.526 nan 8.280 nan 0.000 0.522 298 T N 1.277 116.028 114.554 0.329 0.000 2.762 298 T HA 0.360 4.708 4.350 -0.004 0.000 0.303 298 T C -2.630 172.061 174.700 -0.016 0.000 0.977 298 T CA -2.133 60.046 62.100 0.132 0.000 0.961 298 T CB 1.104 70.208 68.868 0.394 0.000 0.944 298 T HN 0.146 nan 8.240 nan 0.000 0.481 299 P HA -0.042 nan 4.420 nan 0.000 0.264 299 P C -0.022 177.236 177.300 -0.070 0.000 1.183 299 P CA -0.054 62.973 63.100 -0.122 0.000 0.763 299 P CB 0.631 32.231 31.700 -0.166 0.000 0.807 300 Q N 2.349 122.114 119.800 -0.057 0.000 2.340 300 Q HA 0.489 4.826 4.340 -0.004 0.000 0.249 300 Q C -0.322 175.654 176.000 -0.040 0.000 0.957 300 Q CA 0.015 55.776 55.803 -0.070 0.000 0.882 300 Q CB 0.819 29.535 28.738 -0.035 0.000 1.235 300 Q HN 0.731 nan 8.270 nan 0.000 0.439 301 G N 0.905 109.664 108.800 -0.068 0.000 2.355 301 G HA2 0.346 4.304 3.960 -0.004 0.000 0.296 301 G HA3 0.346 4.304 3.960 -0.004 0.000 0.296 301 G C -1.914 172.932 174.900 -0.090 0.000 1.507 301 G CA -0.100 44.985 45.100 -0.026 0.000 0.823 301 G HN 0.722 nan 8.290 nan 0.000 0.569 302 V N 0.084 119.960 119.914 -0.063 0.000 2.919 302 V HA 0.940 5.058 4.120 -0.004 0.000 0.316 302 V C -0.885 175.184 176.094 -0.041 0.000 1.077 302 V CA -1.102 61.100 62.300 -0.164 0.000 0.977 302 V CB 1.676 33.264 31.823 -0.392 0.000 1.039 302 V HN 0.839 nan 8.190 nan 0.000 0.441 303 I N 4.252 124.817 120.570 -0.009 0.000 2.571 303 I HA 0.452 4.619 4.170 -0.004 0.000 0.289 303 I C -1.464 174.572 176.117 -0.135 0.000 1.115 303 I CA -0.239 61.090 61.300 0.049 0.000 1.045 303 I CB 2.114 40.244 38.000 0.215 0.000 1.238 303 I HN 0.745 nan 8.210 nan 0.000 0.424 304 W N 6.136 127.548 121.300 0.188 0.000 2.361 304 W HA 0.561 5.222 4.660 0.002 0.000 0.309 304 W C 1.213 177.740 176.519 0.013 0.000 1.122 304 W CA 0.712 58.090 57.345 0.054 0.000 1.208 304 W CB 1.211 30.753 29.460 0.137 0.000 1.246 304 W HN 0.837 nan 8.180 nan 0.000 0.490 305 G N 3.421 112.289 108.800 0.114 0.000 3.099 305 G HA2 -0.423 3.534 3.960 -0.004 0.000 0.331 305 G HA3 -0.423 3.534 3.960 -0.004 0.000 0.331 305 G C 0.330 175.318 174.900 0.147 0.000 1.216 305 G CA 1.358 46.496 45.100 0.065 0.000 0.977 305 G HN 0.653 nan 8.290 nan 0.000 0.600 306 N N 0.497 119.298 118.700 0.169 0.000 2.550 306 N HA 0.366 5.104 4.740 -0.004 0.000 0.277 306 N C -1.645 173.947 175.510 0.136 0.000 1.595 306 N CA 0.233 53.398 53.050 0.192 0.000 0.888 306 N CB 1.090 39.355 38.487 -0.371 0.000 1.424 306 N HN 0.486 nan 8.380 nan 0.000 0.501 307 D N 1.126 121.650 120.400 0.207 0.000 2.454 307 D HA 0.183 4.821 4.640 -0.004 0.000 0.225 307 D C 0.666 177.078 176.300 0.187 0.000 1.081 307 D CA -0.467 53.630 54.000 0.162 0.000 0.864 307 D CB 0.743 41.624 40.800 0.134 0.000 1.040 307 D HN 0.112 nan 8.370 nan 0.000 0.517 308 L N 2.786 124.112 121.223 0.171 0.000 2.737 308 L HA 0.027 4.364 4.340 -0.004 0.000 0.246 308 L C 1.417 178.324 176.870 0.062 0.000 1.153 308 L CA 0.388 55.296 54.840 0.113 0.000 0.920 308 L CB -0.855 41.240 42.059 0.059 0.000 1.090 308 L HN 0.395 nan 8.230 nan 0.000 0.430 309 S N -2.812 112.936 115.700 0.081 0.000 2.559 309 S HA 0.138 4.606 4.470 -0.004 0.000 0.226 309 S C 1.282 175.938 174.600 0.093 0.000 1.000 309 S CA -0.530 57.707 58.200 0.062 0.000 0.948 309 S CB 0.704 63.932 63.200 0.047 0.000 0.870 309 S HN 0.135 nan 8.310 nan 0.000 0.497 310 K N 1.662 122.143 120.400 0.135 0.000 3.502 310 K HA 0.427 4.745 4.320 -0.004 0.000 0.163 310 K C 0.375 177.077 176.600 0.170 0.000 1.142 310 K CA 0.373 56.770 56.287 0.183 0.000 1.539 310 K CB -0.791 31.875 32.500 0.276 0.000 2.125 310 K HN 0.514 nan 8.250 nan 0.000 0.491 311 V N 2.781 122.813 119.914 0.196 0.000 5.149 311 V HA -0.164 3.954 4.120 -0.004 0.000 0.365 311 V C -0.788 175.406 176.094 0.167 0.000 0.607 311 V CA 0.263 62.653 62.300 0.150 0.000 1.433 311 V CB -2.134 29.750 31.823 0.102 0.000 1.723 311 V HN 0.706 nan 8.190 nan 0.000 0.491 312 D N 1.103 121.642 120.400 0.232 0.000 2.340 312 D HA 0.564 5.202 4.640 -0.004 0.000 0.251 312 D C -0.073 176.340 176.300 0.189 0.000 1.080 312 D CA -0.773 53.372 54.000 0.241 0.000 0.971 312 D CB 0.732 41.737 40.800 0.342 0.000 1.137 312 D HN 0.376 nan 8.370 nan 0.000 0.475 313 D N -0.262 120.238 120.400 0.168 0.000 2.399 313 D HA 0.085 4.722 4.640 -0.004 0.000 0.241 313 D C 0.035 176.442 176.300 0.178 0.000 1.133 313 D CA -0.172 53.912 54.000 0.139 0.000 0.890 313 D CB 0.154 41.016 40.800 0.104 0.000 1.201 313 D HN 0.272 nan 8.370 nan 0.000 0.432 314 F N 1.841 121.769 119.950 -0.037 0.000 2.553 314 F HA 0.132 4.657 4.527 -0.004 0.000 0.356 314 F C 0.142 175.968 175.800 0.043 0.000 1.142 314 F CA -0.312 57.624 58.000 -0.106 0.000 1.322 314 F CB 0.202 39.044 39.000 -0.264 0.000 1.126 314 F HN 0.290 nan 8.300 nan 0.000 0.599 315 N N 6.321 124.797 118.700 -0.374 0.000 2.519 315 N HA 0.372 5.110 4.740 -0.004 0.000 0.291 315 N C -2.318 173.025 175.510 -0.278 0.000 1.107 315 N CA -1.519 51.351 53.050 -0.301 0.000 0.904 315 N CB 2.013 40.507 38.487 0.012 0.000 1.500 315 N HN 0.228 nan 8.380 nan 0.000 0.510 316 P HA -0.104 nan 4.420 nan 0.000 0.217 316 P C 0.090 177.575 177.300 0.308 0.000 1.150 316 P CA 1.176 64.355 63.100 0.131 0.000 0.832 316 P CB 0.271 32.277 31.700 0.509 0.000 0.787 317 D N 0.489 121.003 120.400 0.189 0.000 2.271 317 D HA -0.121 4.517 4.640 -0.004 0.000 0.207 317 D C 1.516 177.883 176.300 0.111 0.000 0.983 317 D CA 0.912 55.000 54.000 0.146 0.000 0.878 317 D CB -0.553 40.274 40.800 0.045 0.000 0.920 317 D HN 0.338 nan 8.370 nan 0.000 0.479 318 L N 0.672 121.896 121.223 0.002 0.000 2.783 318 L HA 0.294 4.632 4.340 -0.004 0.000 0.236 318 L C 0.516 177.338 176.870 -0.080 0.000 1.225 318 L CA -0.457 54.263 54.840 -0.200 0.000 1.026 318 L CB -0.435 41.218 42.059 -0.676 0.000 1.314 318 L HN -0.026 nan 8.230 nan 0.000 0.489 319 I N -1.644 118.964 120.570 0.064 0.000 2.740 319 I HA 0.720 4.888 4.170 -0.004 0.000 0.303 319 I C -0.654 175.361 176.117 -0.170 0.000 1.044 319 I CA -0.206 61.125 61.300 0.052 0.000 1.064 319 I CB 2.320 40.441 38.000 0.202 0.000 1.249 319 I HN 0.195 nan 8.210 nan 0.000 0.433 320 E N 3.926 124.012 120.200 -0.191 0.000 2.552 320 E HA 0.266 4.613 4.350 -0.004 0.000 0.297 320 E C -1.971 174.459 176.600 -0.283 0.000 1.038 320 E CA -0.722 55.524 56.400 -0.256 0.000 0.856 320 E CB 1.207 30.789 29.700 -0.197 0.000 1.222 320 E HN 0.801 nan 8.360 nan 0.000 0.422 321 E N 2.142 122.165 120.200 -0.296 0.000 2.283 321 E HA 0.371 4.719 4.350 -0.004 0.000 0.267 321 E C -0.614 175.777 176.600 -0.347 0.000 1.045 321 E CA -0.717 55.539 56.400 -0.241 0.000 0.884 321 E CB 1.138 30.740 29.700 -0.163 0.000 1.106 321 E HN 0.354 nan 8.360 nan 0.000 0.408 322 H N -0.092 118.896 119.070 -0.138 0.000 2.690 322 H HA 0.418 4.971 4.556 -0.005 0.000 0.368 322 H C -0.218 175.075 175.328 -0.059 0.000 1.150 322 H CA -0.659 55.322 56.048 -0.111 0.000 1.174 322 H CB 1.916 31.634 29.762 -0.074 0.000 1.684 322 H HN 0.374 nan 8.280 nan 0.000 0.538 323 V N -0.453 119.499 119.914 0.065 0.000 3.119 323 V HA 0.547 4.665 4.120 -0.004 0.000 0.309 323 V C 0.915 177.002 176.094 -0.011 0.000 1.304 323 V CA -0.110 62.227 62.300 0.061 0.000 1.057 323 V CB 2.252 34.135 31.823 0.099 0.000 1.150 323 V HN 1.057 nan 8.190 nan 0.000 0.474 324 K N -2.165 118.207 120.400 -0.047 0.000 2.764 324 K HA -0.219 4.098 4.320 -0.004 0.000 0.419 324 K C 0.790 177.281 176.600 -0.183 0.000 0.437 324 K CA 1.612 57.802 56.287 -0.162 0.000 1.850 324 K CB -1.535 30.787 32.500 -0.296 0.000 0.761 324 K HN 0.705 nan 8.250 nan 0.000 0.403 325 Y N 2.196 122.464 120.300 -0.054 0.000 2.510 325 Y HA 0.328 4.876 4.550 -0.005 0.000 0.273 325 Y C 0.817 176.529 175.900 -0.313 0.000 1.119 325 Y CA 0.769 58.809 58.100 -0.100 0.000 1.286 325 Y CB 0.831 39.279 38.460 -0.020 0.000 1.061 325 Y HN 0.262 nan 8.280 nan 0.000 0.542 326 S N -1.325 114.300 115.700 -0.124 0.000 2.509 326 S HA 0.130 4.598 4.470 -0.004 0.000 0.297 326 S C 0.068 174.540 174.600 -0.213 0.000 1.118 326 S CA -0.902 57.139 58.200 -0.265 0.000 1.074 326 S CB 0.732 63.946 63.200 0.022 0.000 1.038 326 S HN 0.251 nan 8.310 nan 0.000 0.498 327 W N 1.376 122.501 121.300 -0.292 0.000 3.304 327 W HA 0.059 4.717 4.660 -0.003 0.000 0.273 327 W C -0.812 175.546 176.519 -0.269 0.000 1.340 327 W CA -0.340 56.761 57.345 -0.406 0.000 1.496 327 W CB -1.389 27.565 29.460 -0.845 0.000 1.043 327 W HN 0.635 nan 8.180 nan 0.000 0.741 328 Y N 0.948 121.321 120.300 0.121 0.000 2.491 328 Y HA 0.112 4.659 4.550 -0.004 0.000 0.334 328 Y C 0.986 176.931 175.900 0.074 0.000 0.969 328 Y CA -1.448 56.722 58.100 0.117 0.000 1.241 328 Y CB -0.046 38.469 38.460 0.092 0.000 1.105 328 Y HN 0.047 nan 8.280 nan 0.000 0.503 329 E N 3.221 123.557 120.200 0.227 0.000 3.495 329 E HA 0.033 4.381 4.350 -0.004 0.000 0.272 329 E C 0.812 177.479 176.600 0.112 0.000 0.845 329 E CA 1.293 57.780 56.400 0.145 0.000 0.974 329 E CB -0.043 29.740 29.700 0.139 0.000 0.919 329 E HN 0.954 nan 8.360 nan 0.000 0.556 330 G N 3.099 111.940 108.800 0.068 0.000 2.482 330 G HA2 0.046 4.004 3.960 -0.004 0.000 0.214 330 G HA3 0.046 4.004 3.960 -0.004 0.000 0.214 330 G C 0.181 175.084 174.900 0.005 0.000 1.271 330 G CA 0.287 45.410 45.100 0.037 0.000 0.944 330 G HN 1.477 nan 8.290 nan 0.000 0.568 331 A N -0.969 121.838 122.820 -0.021 0.000 2.691 331 A HA 0.465 4.782 4.320 -0.004 0.000 0.185 331 A C 0.152 177.684 177.584 -0.086 0.000 1.435 331 A CA 1.266 53.268 52.037 -0.058 0.000 1.075 331 A CB 0.049 19.003 19.000 -0.077 0.000 1.297 331 A HN 1.549 nan 8.150 nan 0.000 0.502 332 D N 1.046 121.372 120.400 -0.123 0.000 2.313 332 D HA 0.557 5.195 4.640 -0.004 0.000 0.247 332 D C 0.102 176.094 176.300 -0.513 0.000 1.094 332 D CA 0.323 54.180 54.000 -0.238 0.000 0.925 332 D CB 1.335 42.042 40.800 -0.155 0.000 1.188 332 D HN 0.369 nan 8.370 nan 0.000 0.430 333 A N 1.764 124.228 122.820 -0.594 0.000 2.292 333 A HA 0.529 4.847 4.320 -0.004 0.000 0.319 333 A C -0.719 176.453 177.584 -0.687 0.000 1.206 333 A CA -0.724 50.864 52.037 -0.747 0.000 0.835 333 A CB 0.618 18.950 19.000 -1.112 0.000 1.164 333 A HN 0.613 nan 8.150 nan 0.000 0.505 334 H N 1.039 119.977 119.070 -0.219 0.000 2.768 334 H HA 0.293 4.846 4.556 -0.004 0.000 0.371 334 H C -0.636 174.597 175.328 -0.158 0.000 1.151 334 H CA -0.574 55.389 56.048 -0.141 0.000 1.165 334 H CB 1.169 30.873 29.762 -0.097 0.000 1.722 334 H HN 0.829 nan 8.280 nan 0.000 0.543 335 H N 4.352 123.386 119.070 -0.060 0.000 2.848 335 H HA -0.004 4.549 4.556 -0.004 0.000 0.341 335 H C -1.555 173.596 175.328 -0.296 0.000 1.060 335 H CA -1.427 54.500 56.048 -0.202 0.000 1.444 335 H CB 1.196 30.861 29.762 -0.160 0.000 1.446 335 H HN 0.305 nan 8.280 nan 0.000 0.583 336 P HA -0.285 nan 4.420 nan 0.000 0.222 336 P C 1.063 178.185 177.300 -0.297 0.000 1.159 336 P CA 1.706 64.395 63.100 -0.683 0.000 0.920 336 P CB -0.139 30.470 31.700 -1.819 0.000 0.793 337 Y N -0.214 119.996 120.300 -0.150 0.000 2.207 337 Y HA -0.123 4.424 4.550 -0.004 0.000 0.287 337 Y C 2.239 178.107 175.900 -0.054 0.000 1.156 337 Y CA 1.289 59.363 58.100 -0.042 0.000 1.182 337 Y CB -0.883 37.553 38.460 -0.040 0.000 0.979 337 Y HN -0.015 nan 8.280 nan 0.000 0.521 338 K N 0.265 120.729 120.400 0.106 0.000 2.498 338 K HA 0.229 4.547 4.320 -0.004 0.000 0.207 338 K C 0.574 177.140 176.600 -0.058 0.000 1.033 338 K CA -0.121 56.161 56.287 -0.009 0.000 1.138 338 K CB -0.023 32.447 32.500 -0.050 0.000 0.860 338 K HN 0.190 nan 8.250 nan 0.000 0.490 339 G N 0.700 109.497 108.800 -0.005 0.000 2.537 339 G HA2 0.369 4.326 3.960 -0.004 0.000 0.273 339 G HA3 0.369 4.326 3.960 -0.004 0.000 0.273 339 G C -0.661 174.253 174.900 0.023 0.000 1.189 339 G CA -0.373 44.742 45.100 0.025 0.000 0.881 339 G HN 0.071 nan 8.290 nan 0.000 0.535 340 V N -1.139 118.807 119.914 0.054 0.000 3.130 340 V HA 0.883 5.001 4.120 -0.004 0.000 0.310 340 V C -0.447 175.640 176.094 -0.012 0.000 1.158 340 V CA -0.648 61.675 62.300 0.038 0.000 1.029 340 V CB 2.336 34.193 31.823 0.056 0.000 1.057 340 V HN 0.735 nan 8.190 nan 0.000 0.436 341 T N 3.673 118.241 114.554 0.022 0.000 3.734 341 T HA 0.381 4.729 4.350 -0.004 0.000 0.238 341 T C -0.619 174.188 174.700 0.178 0.000 1.205 341 T CA -0.425 61.687 62.100 0.019 0.000 1.606 341 T CB -0.281 68.632 68.868 0.075 0.000 0.832 341 T HN 0.768 nan 8.240 nan 0.000 0.655 342 K N 3.527 124.035 120.400 0.180 0.000 2.264 342 K HA 0.393 4.710 4.320 -0.004 0.000 0.277 342 K C -2.662 174.139 176.600 0.334 0.000 1.067 342 K CA -1.887 54.534 56.287 0.222 0.000 0.900 342 K CB 1.427 34.018 32.500 0.152 0.000 1.124 342 K HN 0.221 nan 8.250 nan 0.000 0.469 343 P HA 0.204 nan 4.420 nan 0.000 0.284 343 P C -0.417 177.014 177.300 0.218 0.000 1.258 343 P CA -0.430 62.818 63.100 0.247 0.000 0.824 343 P CB 2.012 33.711 31.700 -0.002 0.000 1.038 344 K N 2.412 122.949 120.400 0.228 0.000 2.847 344 K HA 0.268 4.585 4.320 -0.004 0.000 0.251 344 K C -0.999 175.758 176.600 0.261 0.000 1.299 344 K CA -0.044 56.365 56.287 0.204 0.000 0.926 344 K CB 0.142 32.736 32.500 0.156 0.000 1.824 344 K HN 0.636 nan 8.250 nan 0.000 0.388 345 W N 1.526 122.744 121.300 -0.136 0.000 3.080 345 W HA -0.167 4.491 4.660 -0.004 0.000 0.461 345 W C -0.849 175.520 176.519 -0.251 0.000 1.829 345 W CA 0.659 57.750 57.345 -0.423 0.000 0.461 345 W CB -1.254 28.002 29.460 -0.339 0.000 2.860 345 W HN 0.476 nan 8.180 nan 0.000 0.420 346 T N 1.124 115.300 114.554 -0.630 0.000 3.269 346 T HA 0.288 4.636 4.350 -0.004 0.000 0.269 346 T C 0.869 175.096 174.700 -0.788 0.000 0.993 346 T CA 0.982 62.811 62.100 -0.451 0.000 0.909 346 T CB 0.645 69.513 68.868 -0.000 0.000 1.115 346 T HN 0.607 nan 8.240 nan 0.000 0.543 347 E N 0.401 119.396 120.200 -2.008 0.000 5.171 347 E HA -0.240 4.108 4.350 -0.004 0.000 0.184 347 E C -0.287 175.666 176.600 -1.079 0.000 1.101 347 E CA 2.113 57.401 56.400 -1.853 0.000 2.026 347 E CB -1.249 28.039 29.700 -0.687 0.000 1.810 347 E HN 0.612 nan 8.360 nan 0.000 0.414 348 F N -0.878 118.863 119.950 -0.348 0.000 3.389 348 F HA 0.114 4.639 4.527 -0.004 0.000 0.315 348 F C 0.322 176.174 175.800 0.087 0.000 0.811 348 F CA 0.658 58.734 58.000 0.125 0.000 1.644 348 F CB -1.058 38.005 39.000 0.106 0.000 1.714 348 F HN 0.367 nan 8.300 nan 0.000 0.842 349 H N -1.515 117.713 119.070 0.263 0.000 4.188 349 H HA -0.118 4.436 4.556 -0.004 0.000 0.124 349 H C 1.230 176.568 175.328 0.016 0.000 0.649 349 H CA 0.801 56.867 56.048 0.031 0.000 1.191 349 H CB -0.910 28.791 29.762 -0.102 0.000 0.572 349 H HN 0.690 nan 8.280 nan 0.000 0.656 350 G N 2.273 111.142 108.800 0.116 0.000 2.287 350 G HA2 0.194 4.152 3.960 -0.004 0.000 0.235 350 G HA3 0.194 4.152 3.960 -0.004 0.000 0.235 350 G C 0.743 175.674 174.900 0.052 0.000 1.258 350 G CA 0.978 46.102 45.100 0.040 0.000 0.884 350 G HN 0.499 nan 8.290 nan 0.000 0.518 351 E N 1.279 121.504 120.200 0.041 0.000 2.539 351 E HA -0.321 4.026 4.350 -0.004 0.000 0.253 351 E C 0.003 176.663 176.600 0.099 0.000 1.145 351 E CA 0.840 57.266 56.400 0.043 0.000 0.738 351 E CB -1.860 27.846 29.700 0.011 0.000 1.308 351 E HN 0.699 nan 8.360 nan 0.000 0.409 352 D N -1.288 119.196 120.400 0.140 0.000 2.981 352 D HA -0.189 4.449 4.640 -0.004 0.000 0.223 352 D C -0.309 176.127 176.300 0.227 0.000 1.151 352 D CA 1.463 55.605 54.000 0.237 0.000 0.827 352 D CB -1.092 39.924 40.800 0.360 0.000 1.101 352 D HN 0.513 nan 8.370 nan 0.000 0.426 353 R N 0.537 121.051 120.500 0.024 0.000 2.202 353 R HA 0.342 4.680 4.340 -0.004 0.000 0.334 353 R C 0.622 176.519 176.300 -0.672 0.000 1.036 353 R CA -0.390 55.513 56.100 -0.328 0.000 0.878 353 R CB 0.408 30.450 30.300 -0.429 0.000 1.067 353 R HN 0.310 nan 8.270 nan 0.000 0.457 354 Y N -1.192 118.440 120.300 -1.113 0.000 2.499 354 Y HA 0.434 4.982 4.550 -0.004 0.000 0.253 354 Y C 0.133 175.302 175.900 -1.219 0.000 1.105 354 Y CA -0.814 56.631 58.100 -1.092 0.000 1.240 354 Y CB 0.542 38.553 38.460 -0.748 0.000 1.289 354 Y HN 0.252 nan 8.280 nan 0.000 0.534 355 S N -0.962 113.790 115.700 -1.579 0.000 2.632 355 S HA 0.351 4.819 4.470 -0.004 0.000 0.289 355 S C -0.820 173.511 174.600 -0.448 0.000 1.115 355 S CA -0.682 57.065 58.200 -0.756 0.000 0.889 355 S CB 0.666 63.571 63.200 -0.490 0.000 1.116 355 S HN 0.420 nan 8.310 nan 0.000 0.486 356 W N 1.319 122.693 121.300 0.123 0.000 2.872 356 W HA 0.293 4.951 4.660 -0.004 0.000 0.266 356 W C 0.958 177.540 176.519 0.104 0.000 1.276 356 W CA -0.458 56.969 57.345 0.136 0.000 1.471 356 W CB 0.362 29.976 29.460 0.255 0.000 1.071 356 W HN 0.354 nan 8.180 nan 0.000 0.619 357 M N 1.023 120.834 119.600 0.353 0.000 2.103 357 M HA 0.127 4.604 4.480 -0.004 0.000 0.291 357 M C -0.016 176.471 176.300 0.311 0.000 1.216 357 M CA 0.802 56.285 55.300 0.304 0.000 1.132 357 M CB 0.424 33.138 32.600 0.191 0.000 1.396 357 M HN -0.321 nan 8.290 nan 0.000 0.479 358 K N 0.504 121.049 120.400 0.241 0.000 2.463 358 K HA 0.453 4.770 4.320 -0.004 0.000 0.255 358 K C -1.020 175.611 176.600 0.051 0.000 0.942 358 K CA -0.452 55.927 56.287 0.152 0.000 0.814 358 K CB 1.872 34.407 32.500 0.059 0.000 1.122 358 K HN 0.761 nan 8.250 nan 0.000 0.425 359 A N 5.411 128.252 122.820 0.035 0.000 2.639 359 A HA 0.161 4.478 4.320 -0.004 0.000 0.295 359 A C -2.160 175.395 177.584 -0.048 0.000 1.443 359 A CA -0.692 51.340 52.037 -0.009 0.000 1.117 359 A CB -0.679 18.349 19.000 0.045 0.000 1.098 359 A HN 0.314 nan 8.150 nan 0.000 0.552 360 P HA 0.277 nan 4.420 nan 0.000 0.253 360 P C -0.503 176.246 177.300 -0.919 0.000 1.667 360 P CA -0.376 62.395 63.100 -0.548 0.000 1.118 360 P CB 0.693 31.945 31.700 -0.746 0.000 1.595 361 R N 2.259 122.534 120.500 -0.375 0.000 2.543 361 R HA 0.329 4.667 4.340 -0.004 0.000 0.268 361 R C 0.390 176.673 176.300 -0.028 0.000 1.067 361 R CA -0.498 55.473 56.100 -0.215 0.000 1.142 361 R CB 0.418 30.756 30.300 0.064 0.000 1.110 361 R HN 0.329 nan 8.270 nan 0.000 0.549 362 Y N 1.392 121.751 120.300 0.098 0.000 2.875 362 Y HA 0.094 4.642 4.550 -0.003 0.000 0.466 362 Y C 0.616 176.650 175.900 0.223 0.000 1.393 362 Y CA -0.390 57.788 58.100 0.130 0.000 1.909 362 Y CB 0.077 38.343 38.460 -0.324 0.000 1.710 362 Y HN 0.336 nan 8.280 nan 0.000 0.706 363 K N 1.117 121.549 120.400 0.053 0.000 2.046 363 K HA 0.095 4.413 4.320 -0.004 0.000 0.248 363 K C 0.900 177.672 176.600 0.287 0.000 1.123 363 K CA 0.950 57.319 56.287 0.137 0.000 1.145 363 K CB -1.092 31.551 32.500 0.239 0.000 1.028 363 K HN 0.895 nan 8.250 nan 0.000 0.354 364 G N 2.605 111.521 108.800 0.194 0.000 2.391 364 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.261 364 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.261 364 G C 0.185 175.205 174.900 0.199 0.000 0.985 364 G CA 0.987 46.194 45.100 0.179 0.000 0.638 364 G HN 0.595 nan 8.290 nan 0.000 0.562 365 E N -0.271 120.133 120.200 0.339 0.000 2.319 365 E HA 0.730 5.077 4.350 -0.004 0.000 0.268 365 E C 1.403 178.259 176.600 0.427 0.000 1.050 365 E CA 0.426 57.056 56.400 0.385 0.000 0.878 365 E CB 0.966 31.022 29.700 0.593 0.000 1.066 365 E HN 0.429 nan 8.360 nan 0.000 0.406 366 A N 3.571 126.543 122.820 0.254 0.000 2.024 366 A HA -0.123 4.194 4.320 -0.004 0.000 0.220 366 A C 0.224 177.981 177.584 0.288 0.000 1.164 366 A CA 0.635 52.781 52.037 0.183 0.000 0.643 366 A CB -0.901 18.129 19.000 0.051 0.000 0.806 366 A HN 0.692 nan 8.150 nan 0.000 0.451 367 F N -1.076 118.942 119.950 0.113 0.000 1.462 367 F HA -0.223 4.301 4.527 -0.005 0.000 0.101 367 F C 0.752 176.605 175.800 0.089 0.000 0.225 367 F CA 1.876 59.913 58.000 0.061 0.000 0.377 367 F CB 0.221 39.357 39.000 0.227 0.000 0.725 367 F HN 0.414 nan 8.300 nan 0.000 0.657 368 E N 1.010 121.283 120.200 0.121 0.000 2.218 368 E HA 0.563 4.911 4.350 -0.004 0.000 0.263 368 E C -1.468 175.234 176.600 0.170 0.000 0.879 368 E CA -0.820 55.683 56.400 0.172 0.000 0.762 368 E CB 1.637 31.467 29.700 0.218 0.000 1.166 368 E HN 0.440 nan 8.360 nan 0.000 0.415 369 V N 1.004 120.972 119.914 0.089 0.000 2.513 369 V HA 1.031 5.148 4.120 -0.004 0.000 0.299 369 V C 0.278 176.391 176.094 0.032 0.000 1.035 369 V CA 0.161 62.413 62.300 -0.080 0.000 0.889 369 V CB 1.016 32.607 31.823 -0.388 0.000 0.988 369 V HN 0.817 nan 8.190 nan 0.000 0.440 370 G N 4.069 112.867 108.800 -0.003 0.000 2.345 370 G HA2 0.339 4.296 3.960 -0.004 0.000 0.285 370 G HA3 0.339 4.296 3.960 -0.004 0.000 0.285 370 G C -2.833 172.053 174.900 -0.023 0.000 1.297 370 G CA 0.144 45.252 45.100 0.013 0.000 0.875 370 G HN 0.485 nan 8.290 nan 0.000 0.506 371 P HA -0.046 nan 4.420 nan 0.000 0.214 371 P C 2.270 179.515 177.300 -0.091 0.000 1.163 371 P CA 1.421 64.471 63.100 -0.084 0.000 0.883 371 P CB 0.065 31.680 31.700 -0.141 0.000 0.788 372 L N 0.165 121.323 121.223 -0.107 0.000 1.971 372 L HA -0.201 4.137 4.340 -0.004 0.000 0.215 372 L C 2.477 179.247 176.870 -0.166 0.000 1.072 372 L CA 2.594 57.331 54.840 -0.172 0.000 0.758 372 L CB -1.680 40.260 42.059 -0.200 0.000 0.889 372 L HN -0.046 nan 8.230 nan 0.000 0.433 373 A N -1.152 121.643 122.820 -0.041 0.000 1.903 373 A HA -0.283 4.035 4.320 -0.004 0.000 0.219 373 A C 2.348 179.921 177.584 -0.018 0.000 1.191 373 A CA 2.586 54.655 52.037 0.054 0.000 0.638 373 A CB -1.227 17.854 19.000 0.135 0.000 0.823 373 A HN 0.639 nan 8.150 nan 0.000 0.451 374 S N -0.205 115.473 115.700 -0.037 0.000 2.356 374 S HA -0.175 4.293 4.470 -0.004 0.000 0.223 374 S C 1.988 176.581 174.600 -0.012 0.000 1.032 374 S CA 1.772 59.957 58.200 -0.024 0.000 1.005 374 S CB -1.154 62.041 63.200 -0.008 0.000 0.867 374 S HN 0.753 nan 8.310 nan 0.000 0.449 375 V N 1.920 121.804 119.914 -0.050 0.000 2.233 375 V HA -0.190 3.928 4.120 -0.004 0.000 0.247 375 V C 2.142 178.216 176.094 -0.033 0.000 1.050 375 V CA 1.486 63.751 62.300 -0.058 0.000 1.010 375 V CB -1.557 30.193 31.823 -0.122 0.000 0.637 375 V HN 0.368 nan 8.190 nan 0.000 0.444 376 L N 0.374 121.545 121.223 -0.086 0.000 1.952 376 L HA -0.230 4.108 4.340 -0.004 0.000 0.231 376 L C 2.630 179.528 176.870 0.047 0.000 1.088 376 L CA 2.303 57.111 54.840 -0.052 0.000 0.802 376 L CB -1.273 40.677 42.059 -0.182 0.000 0.903 376 L HN 0.245 nan 8.230 nan 0.000 0.439 377 V N 0.126 120.061 119.914 0.034 0.000 2.495 377 V HA -0.386 3.731 4.120 -0.004 0.000 0.260 377 V C 2.600 178.730 176.094 0.060 0.000 1.097 377 V CA 2.006 64.334 62.300 0.046 0.000 1.105 377 V CB -1.287 30.545 31.823 0.015 0.000 0.678 377 V HN 0.598 nan 8.190 nan 0.000 0.469 378 A N -1.632 121.234 122.820 0.077 0.000 1.898 378 A HA -0.111 4.206 4.320 -0.004 0.000 0.214 378 A C 2.170 179.861 177.584 0.179 0.000 1.183 378 A CA 1.180 53.286 52.037 0.114 0.000 0.622 378 A CB -0.556 18.531 19.000 0.146 0.000 0.824 378 A HN 0.501 nan 8.150 nan 0.000 0.444 379 Y N 0.716 121.021 120.300 0.008 0.000 2.109 379 Y HA 0.063 4.611 4.550 -0.003 0.000 0.285 379 Y C 2.111 178.019 175.900 0.014 0.000 1.131 379 Y CA 0.542 58.642 58.100 0.001 0.000 1.121 379 Y CB -0.993 37.449 38.460 -0.030 0.000 0.987 379 Y HN 0.259 nan 8.280 nan 0.000 0.495 380 A N 0.572 123.472 122.820 0.134 0.000 2.863 380 A HA 0.210 4.527 4.320 -0.004 0.000 0.246 380 A C 1.030 178.650 177.584 0.061 0.000 1.772 380 A CA 0.942 53.006 52.037 0.045 0.000 1.456 380 A CB -1.126 17.906 19.000 0.053 0.000 0.930 380 A HN 0.538 nan 8.150 nan 0.000 0.630 381 K N -1.404 119.040 120.400 0.072 0.000 1.899 381 K HA 0.163 4.481 4.320 -0.004 0.000 0.119 381 K C 0.378 177.016 176.600 0.063 0.000 2.007 381 K CA 0.780 57.099 56.287 0.053 0.000 0.966 381 K CB -0.649 31.871 32.500 0.033 0.000 2.110 381 K HN 0.843 nan 8.250 nan 0.000 0.355 382 K N 0.716 121.182 120.400 0.109 0.000 3.150 382 K HA -0.226 4.092 4.320 -0.004 0.000 0.267 382 K C -0.690 175.993 176.600 0.138 0.000 1.028 382 K CA 1.634 57.997 56.287 0.127 0.000 0.753 382 K CB -3.144 nan 32.500 nan 0.000 1.288 382 K HN 0.466 nan 8.250 nan 0.000 0.473 383 H N 1.053 120.130 119.070 0.012 0.000 3.392 383 H HA 0.287 4.840 4.556 -0.004 0.000 0.253 383 H C 1.592 176.891 175.328 -0.048 0.000 1.682 383 H CA 0.488 56.504 56.048 -0.053 0.000 1.535 383 H CB -0.262 29.444 29.762 -0.093 0.000 1.823 383 H HN 0.726 nan 8.280 nan 0.000 0.576 384 E N 3.574 123.829 120.200 0.090 0.000 2.330 384 E HA -0.273 4.075 4.350 -0.004 0.000 0.239 384 E C -0.783 175.768 176.600 -0.082 0.000 1.097 384 E CA 2.220 58.625 56.400 0.009 0.000 1.031 384 E CB -0.326 29.390 29.700 0.026 0.000 0.885 384 E HN 0.560 nan 8.360 nan 0.000 0.479 385 P HA -0.146 nan 4.420 nan 0.000 0.216 385 P C 1.292 178.460 177.300 -0.220 0.000 1.150 385 P CA 1.925 64.907 63.100 -0.197 0.000 0.837 385 P CB -0.161 31.386 31.700 -0.255 0.000 0.786 386 T N 0.918 115.290 114.554 -0.303 0.000 2.732 386 T HA -0.097 4.251 4.350 -0.004 0.000 0.261 386 T C 2.009 176.553 174.700 -0.260 0.000 1.040 386 T CA 1.721 63.676 62.100 -0.241 0.000 1.145 386 T CB -1.381 67.379 68.868 -0.180 0.000 0.866 386 T HN 0.058 nan 8.240 nan 0.000 0.427 387 V N 1.766 121.540 119.914 -0.233 0.000 2.231 387 V HA -0.217 3.900 4.120 -0.004 0.000 0.248 387 V C 2.408 178.338 176.094 -0.273 0.000 1.054 387 V CA 2.169 64.261 62.300 -0.346 0.000 1.015 387 V CB -0.920 30.864 31.823 -0.065 0.000 0.638 387 V HN 0.239 nan 8.190 nan 0.000 0.444 388 K N 1.517 121.825 120.400 -0.153 0.000 2.242 388 K HA -0.212 4.105 4.320 -0.004 0.000 0.206 388 K C 1.963 178.480 176.600 -0.138 0.000 1.045 388 K CA 2.353 58.572 56.287 -0.114 0.000 0.930 388 K CB -0.749 31.701 32.500 -0.083 0.000 0.726 388 K HN 0.750 nan 8.250 nan 0.000 0.462 389 A N 0.155 122.868 122.820 -0.178 0.000 1.924 389 A HA 0.006 4.324 4.320 -0.004 0.000 0.211 389 A C 2.190 179.644 177.584 -0.217 0.000 1.198 389 A CA 0.856 52.789 52.037 -0.172 0.000 0.657 389 A CB -0.414 18.494 19.000 -0.154 0.000 0.852 389 A HN 0.132 nan 8.150 nan 0.000 0.454 390 V N 0.560 120.279 119.914 -0.325 0.000 2.626 390 V HA -0.182 3.936 4.120 -0.004 0.000 0.252 390 V C 1.725 177.645 176.094 -0.289 0.000 1.067 390 V CA 2.667 64.735 62.300 -0.387 0.000 1.081 390 V CB -0.634 30.804 31.823 -0.641 0.000 0.686 390 V HN 0.517 nan 8.190 nan 0.000 0.468 391 D N -0.138 120.109 120.400 -0.254 0.000 2.091 391 D HA -0.125 4.513 4.640 -0.004 0.000 0.199 391 D C 1.941 178.187 176.300 -0.090 0.000 0.980 391 D CA 1.600 55.533 54.000 -0.112 0.000 0.831 391 D CB -0.389 40.370 40.800 -0.068 0.000 0.987 391 D HN 0.458 nan 8.370 nan 0.000 0.460 392 L N 0.783 121.943 121.223 -0.105 0.000 1.997 392 L HA -0.222 4.115 4.340 -0.004 0.000 0.216 392 L C 2.433 179.247 176.870 -0.093 0.000 1.074 392 L CA 1.592 56.379 54.840 -0.089 0.000 0.763 392 L CB -0.441 41.562 42.059 -0.092 0.000 0.890 392 L HN 0.024 nan 8.230 nan 0.000 0.434 393 V N -0.521 119.323 119.914 -0.117 0.000 2.219 393 V HA -0.330 3.788 4.120 -0.004 0.000 0.248 393 V C 2.425 178.467 176.094 -0.086 0.000 1.053 393 V CA 2.269 64.499 62.300 -0.118 0.000 1.009 393 V CB -0.544 31.192 31.823 -0.145 0.000 0.636 393 V HN 0.435 nan 8.190 nan 0.000 0.445 394 L N 0.666 121.845 121.223 -0.074 0.000 1.965 394 L HA -0.251 4.087 4.340 -0.004 0.000 0.226 394 L C 2.623 179.473 176.870 -0.032 0.000 1.083 394 L CA 2.897 57.715 54.840 -0.037 0.000 0.790 394 L CB -1.514 40.541 42.059 -0.007 0.000 0.898 394 L HN 0.653 nan 8.230 nan 0.000 0.439 395 K N -1.026 119.355 120.400 -0.032 0.000 1.975 395 K HA -0.253 4.064 4.320 -0.004 0.000 0.225 395 K C 1.830 178.407 176.600 -0.039 0.000 1.050 395 K CA 2.728 58.998 56.287 -0.029 0.000 0.992 395 K CB -0.716 31.766 32.500 -0.029 0.000 0.738 395 K HN 0.332 nan 8.250 nan 0.000 0.446 396 T N 1.964 116.488 114.554 -0.050 0.000 2.792 396 T HA -0.177 4.170 4.350 -0.004 0.000 0.268 396 T C 1.491 176.152 174.700 -0.064 0.000 1.059 396 T CA 1.275 63.341 62.100 -0.058 0.000 1.136 396 T CB -0.065 68.763 68.868 -0.067 0.000 0.846 396 T HN 0.264 nan 8.240 nan 0.000 0.489 397 L N -0.018 121.168 121.223 -0.061 0.000 2.529 397 L HA 0.227 4.564 4.340 -0.004 0.000 0.223 397 L C 1.675 178.516 176.870 -0.047 0.000 1.113 397 L CA 0.984 55.787 54.840 -0.061 0.000 0.861 397 L CB -0.865 41.157 42.059 -0.061 0.000 1.012 397 L HN 0.548 nan 8.230 nan 0.000 0.461 398 G N 0.925 109.702 108.800 -0.038 0.000 2.198 398 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.257 398 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.257 398 G C 0.049 174.941 174.900 -0.013 0.000 1.042 398 G CA 0.485 45.569 45.100 -0.027 0.000 0.791 398 G HN 0.405 nan 8.290 nan 0.000 0.502 399 V N -3.581 116.330 119.914 -0.006 0.000 3.182 399 V HA 1.052 5.169 4.120 -0.004 0.000 0.308 399 V C 0.681 176.789 176.094 0.023 0.000 1.240 399 V CA -0.360 61.946 62.300 0.011 0.000 1.063 399 V CB 1.515 33.346 31.823 0.014 0.000 1.076 399 V HN 1.339 nan 8.190 nan 0.000 0.446 400 G N -0.646 108.179 108.800 0.041 0.000 2.521 400 G HA2 0.695 4.653 3.960 -0.004 0.000 0.323 400 G HA3 0.695 4.653 3.960 -0.004 0.000 0.323 400 G C -1.836 173.117 174.900 0.087 0.000 1.211 400 G CA -1.299 43.838 45.100 0.061 0.000 0.979 400 G HN 0.665 nan 8.290 nan 0.000 0.490 401 P HA -0.019 nan 4.420 nan 0.000 0.237 401 P C 0.959 178.392 177.300 0.221 0.000 1.178 401 P CA 0.725 63.913 63.100 0.146 0.000 0.766 401 P CB 0.415 32.202 31.700 0.144 0.000 0.876 402 E N -0.037 120.308 120.200 0.242 0.000 2.442 402 E HA 0.052 4.399 4.350 -0.004 0.000 0.195 402 E C 1.582 178.440 176.600 0.430 0.000 1.030 402 E CA 0.503 57.126 56.400 0.372 0.000 0.869 402 E CB -0.808 28.983 29.700 0.152 0.000 0.857 402 E HN 0.170 nan 8.360 nan 0.000 0.505 403 A N 1.257 124.217 122.820 0.234 0.000 2.178 403 A HA 0.191 4.509 4.320 -0.004 0.000 0.211 403 A C 2.142 179.780 177.584 0.089 0.000 1.157 403 A CA -0.065 52.067 52.037 0.159 0.000 0.780 403 A CB -0.441 18.612 19.000 0.088 0.000 0.828 403 A HN 0.185 nan 8.150 nan 0.000 0.476 404 L N -1.478 119.724 121.223 -0.035 0.000 2.465 404 L HA -0.023 4.315 4.340 -0.004 0.000 0.224 404 L C 1.032 177.665 176.870 -0.396 0.000 1.145 404 L CA 0.500 55.176 54.840 -0.273 0.000 0.834 404 L CB -0.443 41.368 42.059 -0.413 0.000 0.944 404 L HN 0.401 nan 8.230 nan 0.000 0.451 405 F N -0.160 119.761 119.950 -0.049 0.000 2.795 405 F HA -0.010 4.515 4.527 -0.003 0.000 0.303 405 F C 1.581 177.412 175.800 0.053 0.000 1.186 405 F CA -0.160 57.825 58.000 -0.026 0.000 1.415 405 F CB -0.466 38.557 39.000 0.039 0.000 1.106 405 F HN 0.081 nan 8.300 nan 0.000 0.558 406 S N -2.307 113.478 115.700 0.141 0.000 2.798 406 S HA 0.268 4.736 4.470 -0.004 0.000 0.312 406 S C 1.113 175.795 174.600 0.135 0.000 1.122 406 S CA -0.445 57.862 58.200 0.177 0.000 0.949 406 S CB 1.174 64.495 63.200 0.202 0.000 1.235 406 S HN -0.062 nan 8.310 nan 0.000 0.552 407 T N 1.144 115.831 114.554 0.222 0.000 3.007 407 T HA 0.009 4.356 4.350 -0.004 0.000 0.270 407 T C 1.390 176.192 174.700 0.170 0.000 1.107 407 T CA 0.674 62.891 62.100 0.195 0.000 1.118 407 T CB -0.443 68.612 68.868 0.312 0.000 0.889 407 T HN 0.453 nan 8.240 nan 0.000 0.506 408 L N 0.748 122.081 121.223 0.183 0.000 2.145 408 L HA 0.247 4.584 4.340 -0.004 0.000 0.201 408 L C 2.601 179.464 176.870 -0.011 0.000 1.075 408 L CA 1.726 56.626 54.840 0.099 0.000 0.773 408 L CB -1.490 40.663 42.059 0.157 0.000 0.936 408 L HN 0.310 nan 8.230 nan 0.000 0.451 409 G N -0.161 108.628 108.800 -0.019 0.000 2.440 409 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.218 409 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.218 409 G C 1.661 176.477 174.900 -0.140 0.000 1.154 409 G CA 0.788 45.823 45.100 -0.108 0.000 0.767 409 G HN 0.256 nan 8.290 nan 0.000 0.552 410 R N 0.200 120.637 120.500 -0.104 0.000 2.113 410 R HA -0.063 4.275 4.340 -0.004 0.000 0.231 410 R C 2.956 179.182 176.300 -0.122 0.000 1.129 410 R CA 2.089 58.111 56.100 -0.129 0.000 0.915 410 R CB -1.285 28.929 30.300 -0.144 0.000 0.837 410 R HN 0.293 nan 8.270 nan 0.000 0.430 411 T N 0.635 115.154 114.554 -0.058 0.000 2.822 411 T HA -0.183 4.165 4.350 -0.004 0.000 0.270 411 T C 1.638 176.223 174.700 -0.192 0.000 1.064 411 T CA 1.313 63.388 62.100 -0.042 0.000 1.131 411 T CB -0.425 68.471 68.868 0.048 0.000 0.858 411 T HN 0.446 nan 8.240 nan 0.000 0.483 412 A N 1.759 124.465 122.820 -0.190 0.000 1.825 412 A HA 0.233 4.551 4.320 -0.004 0.000 0.214 412 A C 2.717 180.156 177.584 -0.241 0.000 1.206 412 A CA 1.799 53.695 52.037 -0.234 0.000 0.609 412 A CB -1.522 17.367 19.000 -0.185 0.000 0.851 412 A HN 0.472 nan 8.150 nan 0.000 0.445 413 A N -0.099 122.596 122.820 -0.208 0.000 1.906 413 A HA -0.376 3.942 4.320 -0.004 0.000 0.222 413 A C 2.241 179.710 177.584 -0.192 0.000 1.282 413 A CA 3.014 54.935 52.037 -0.192 0.000 0.675 413 A CB -0.893 17.995 19.000 -0.187 0.000 0.838 413 A HN 0.633 nan 8.150 nan 0.000 0.469 414 R N -0.979 119.382 120.500 -0.232 0.000 2.133 414 R HA -0.194 4.143 4.340 -0.004 0.000 0.245 414 R C 2.290 178.453 176.300 -0.229 0.000 1.137 414 R CA 2.327 58.228 56.100 -0.332 0.000 0.947 414 R CB -0.975 29.096 30.300 -0.380 0.000 0.865 414 R HN 0.510 nan 8.270 nan 0.000 0.437 415 G N 0.982 109.654 108.800 -0.214 0.000 2.432 415 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.219 415 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.219 415 G C 1.446 176.315 174.900 -0.052 0.000 1.135 415 G CA 0.862 45.876 45.100 -0.144 0.000 0.767 415 G HN 0.280 nan 8.290 nan 0.000 0.550 416 I N 0.533 121.031 120.570 -0.120 0.000 2.202 416 I HA -0.156 4.012 4.170 -0.004 0.000 0.242 416 I C 2.642 178.755 176.117 -0.008 0.000 1.091 416 I CA 1.449 62.699 61.300 -0.084 0.000 1.368 416 I CB -1.199 36.722 38.000 -0.132 0.000 1.058 416 I HN 0.331 nan 8.210 nan 0.000 0.410 417 Q N 1.212 121.008 119.800 -0.006 0.000 1.927 417 Q HA -0.297 4.040 4.340 -0.004 0.000 0.210 417 Q C 2.643 178.738 176.000 0.159 0.000 1.001 417 Q CA 3.195 59.033 55.803 0.058 0.000 0.862 417 Q CB -0.535 28.196 28.738 -0.012 0.000 0.934 417 Q HN 0.568 nan 8.270 nan 0.000 0.420 418 C N 0.053 119.485 119.300 0.219 0.000 2.395 418 C HA -0.159 4.299 4.460 -0.004 0.000 0.287 418 C C 2.440 177.583 174.990 0.254 0.000 1.281 418 C CA 1.051 60.267 59.018 0.330 0.000 1.818 418 C CB -1.312 26.748 27.740 0.533 0.000 1.990 418 C HN 0.722 nan 8.230 nan 0.000 0.516 419 L N 1.550 122.889 121.223 0.194 0.000 2.145 419 L HA 0.087 4.425 4.340 -0.004 0.000 0.201 419 L C 2.959 179.899 176.870 0.117 0.000 1.075 419 L CA 2.842 57.764 54.840 0.137 0.000 0.773 419 L CB -1.251 40.854 42.059 0.077 0.000 0.936 419 L HN 0.553 nan 8.230 nan 0.000 0.451 420 T N -2.779 111.851 114.554 0.128 0.000 2.867 420 T HA -0.074 4.274 4.350 -0.004 0.000 0.268 420 T C 1.852 176.660 174.700 0.180 0.000 1.057 420 T CA 1.037 63.224 62.100 0.145 0.000 1.136 420 T CB -0.711 68.241 68.868 0.139 0.000 0.874 420 T HN 0.298 nan 8.240 nan 0.000 0.466 421 A N 2.162 125.140 122.820 0.264 0.000 1.855 421 A HA 0.394 4.711 4.320 -0.004 0.000 0.215 421 A C 2.913 180.507 177.584 0.017 0.000 1.191 421 A CA 1.860 54.003 52.037 0.176 0.000 0.613 421 A CB -1.570 17.819 19.000 0.649 0.000 0.829 421 A HN 0.750 nan 8.150 nan 0.000 0.442 422 A N -1.246 121.672 122.820 0.164 0.000 1.903 422 A HA -0.190 4.127 4.320 -0.004 0.000 0.219 422 A C 2.461 180.147 177.584 0.169 0.000 1.191 422 A CA 3.468 55.626 52.037 0.203 0.000 0.638 422 A CB -1.358 17.750 19.000 0.180 0.000 0.823 422 A HN 0.937 nan 8.150 nan 0.000 0.451 423 Q N -0.885 118.948 119.800 0.055 0.000 2.050 423 Q HA -0.206 4.132 4.340 -0.004 0.000 0.202 423 Q C 1.940 177.874 176.000 -0.110 0.000 0.980 423 Q CA 2.230 58.038 55.803 0.009 0.000 0.840 423 Q CB -0.764 nan 28.738 nan 0.000 0.898 423 Q HN 0.786 nan 8.270 nan 0.000 0.424 424 E N 0.104 120.108 120.200 -0.326 0.000 2.118 424 E HA -0.109 4.238 4.350 -0.004 0.000 0.195 424 E C 1.910 177.951 176.600 -0.931 0.000 0.992 424 E CA 1.259 57.188 56.400 -0.784 0.000 0.804 424 E CB -0.523 28.285 29.700 -1.488 0.000 0.741 424 E HN 0.416 nan 8.360 nan 0.000 0.458 425 V N 1.507 121.056 119.914 -0.607 0.000 2.250 425 V HA -0.377 3.741 4.120 -0.004 0.000 0.253 425 V C 2.057 177.962 176.094 -0.315 0.000 1.065 425 V CA 2.609 64.703 62.300 -0.343 0.000 1.039 425 V CB -0.959 30.712 31.823 -0.253 0.000 0.647 425 V HN 0.554 nan 8.190 nan 0.000 0.446 426 E N -0.199 119.863 120.200 -0.230 0.000 2.463 426 E HA -0.131 4.217 4.350 -0.004 0.000 0.201 426 E C 1.693 178.219 176.600 -0.124 0.000 1.045 426 E CA 1.127 57.469 56.400 -0.097 0.000 0.872 426 E CB -0.391 29.364 29.700 0.092 0.000 0.797 426 E HN 0.492 nan 8.360 nan 0.000 0.538 427 V N 0.213 119.957 119.914 -0.284 0.000 2.300 427 V HA -0.149 3.969 4.120 -0.004 0.000 0.241 427 V C 1.940 177.951 176.094 -0.137 0.000 1.034 427 V CA 1.320 63.455 62.300 -0.275 0.000 1.021 427 V CB -0.674 30.865 31.823 -0.472 0.000 0.662 427 V HN 0.423 nan 8.190 nan 0.000 0.458 428 W N -0.212 121.004 121.300 -0.139 0.000 2.342 428 W HA -0.144 4.513 4.660 -0.004 0.000 0.297 428 W C 2.281 178.710 176.519 -0.151 0.000 1.213 428 W CA 0.962 58.213 57.345 -0.157 0.000 1.251 428 W CB -1.147 28.181 29.460 -0.221 0.000 1.136 428 W HN 0.264 nan 8.180 nan 0.000 0.526 429 L N 0.727 121.993 121.223 0.070 0.000 2.141 429 L HA -0.142 4.196 4.340 -0.004 0.000 0.209 429 L C 1.573 178.462 176.870 0.032 0.000 1.094 429 L CA 2.073 56.927 54.840 0.023 0.000 0.763 429 L CB -0.982 41.096 42.059 0.033 0.000 0.908 429 L HN -0.240 nan 8.230 nan 0.000 0.437 430 D N -1.018 119.398 120.400 0.026 0.000 2.120 430 D HA -0.158 4.480 4.640 -0.004 0.000 0.202 430 D C 2.120 178.436 176.300 0.027 0.000 0.972 430 D CA 0.856 54.873 54.000 0.027 0.000 0.837 430 D CB 0.093 40.903 40.800 0.017 0.000 0.989 430 D HN 0.055 nan 8.370 nan 0.000 0.469 431 K N 0.276 120.697 120.400 0.033 0.000 2.059 431 K HA -0.170 4.148 4.320 -0.004 0.000 0.212 431 K C 1.939 178.552 176.600 0.022 0.000 1.050 431 K CA 0.949 57.261 56.287 0.042 0.000 0.927 431 K CB -0.446 32.106 32.500 0.086 0.000 0.714 431 K HN 0.100 nan 8.250 nan 0.000 0.447 432 L N 0.510 121.736 121.223 0.006 0.000 2.044 432 L HA -0.119 4.218 4.340 -0.004 0.000 0.205 432 L C 2.239 179.107 176.870 -0.003 0.000 1.075 432 L CA 1.773 56.596 54.840 -0.029 0.000 0.747 432 L CB -0.416 41.582 42.059 -0.102 0.000 0.903 432 L HN 0.299 nan 8.230 nan 0.000 0.435 433 E N -0.281 119.929 120.200 0.017 0.000 2.171 433 E HA -0.281 4.067 4.350 -0.004 0.000 0.197 433 E C 1.962 178.580 176.600 0.031 0.000 0.997 433 E CA 1.360 57.781 56.400 0.035 0.000 0.810 433 E CB -0.150 29.579 29.700 0.049 0.000 0.738 433 E HN 0.649 nan 8.360 nan 0.000 0.467 434 A N 1.172 124.008 122.820 0.025 0.000 1.828 434 A HA -0.258 4.060 4.320 -0.004 0.000 0.215 434 A C 1.974 179.572 177.584 0.023 0.000 1.203 434 A CA 1.711 53.763 52.037 0.024 0.000 0.614 434 A CB -0.953 18.061 19.000 0.023 0.000 0.844 434 A HN 0.305 nan 8.150 nan 0.000 0.445 435 N N 0.119 118.831 118.700 0.019 0.000 2.073 435 N HA -0.196 4.542 4.740 -0.004 0.000 0.199 435 N C 1.692 177.217 175.510 0.026 0.000 1.023 435 N CA 1.748 54.810 53.050 0.019 0.000 0.880 435 N CB -1.023 37.471 38.487 0.012 0.000 1.052 435 N HN 0.229 nan 8.380 nan 0.000 0.449 436 V N 1.583 121.513 119.914 0.028 0.000 2.219 436 V HA -0.326 3.791 4.120 -0.004 0.000 0.248 436 V C 2.397 178.512 176.094 0.035 0.000 1.053 436 V CA 2.519 64.842 62.300 0.038 0.000 1.009 436 V CB -0.563 31.286 31.823 0.044 0.000 0.636 436 V HN 0.418 nan 8.190 nan 0.000 0.445 437 K N 0.321 120.740 120.400 0.032 0.000 2.063 437 K HA -0.116 4.201 4.320 -0.004 0.000 0.208 437 K C 2.305 178.920 176.600 0.025 0.000 1.048 437 K CA 1.296 57.600 56.287 0.029 0.000 0.928 437 K CB -1.657 30.860 32.500 0.027 0.000 0.713 437 K HN 0.706 nan 8.250 nan 0.000 0.442 438 A N 0.094 122.929 122.820 0.024 0.000 1.948 438 A HA 0.154 4.472 4.320 -0.004 0.000 0.220 438 A C 2.329 179.926 177.584 0.022 0.000 1.177 438 A CA 2.244 54.294 52.037 0.022 0.000 0.636 438 A CB -0.891 18.122 19.000 0.021 0.000 0.815 438 A HN 1.041 nan 8.150 nan 0.000 0.449 439 G N -3.343 105.472 108.800 0.025 0.000 2.336 439 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.194 439 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.194 439 G C 0.261 175.179 174.900 0.030 0.000 0.999 439 G CA 0.282 45.397 45.100 0.025 0.000 0.669 439 G HN 0.700 nan 8.290 nan 0.000 0.482 440 K N 2.111 122.529 120.400 0.031 0.000 2.127 440 K HA 0.471 4.788 4.320 -0.004 0.000 0.261 440 K C 0.180 176.810 176.600 0.049 0.000 1.129 440 K CA 0.268 56.577 56.287 0.037 0.000 0.993 440 K CB 0.600 33.117 32.500 0.029 0.000 1.410 440 K HN 0.651 nan 8.250 nan 0.000 0.380 441 D N -1.102 119.339 120.400 0.070 0.000 2.525 441 D HA 0.044 4.682 4.640 -0.004 0.000 0.229 441 D C -0.465 175.948 176.300 0.188 0.000 1.202 441 D CA -0.450 53.616 54.000 0.111 0.000 0.828 441 D CB 0.138 41.005 40.800 0.111 0.000 1.008 441 D HN 0.212 nan 8.370 nan 0.000 0.493 442 D N 0.641 121.130 120.400 0.149 0.000 2.225 442 D HA 0.382 5.019 4.640 -0.004 0.000 0.248 442 D C 0.057 176.442 176.300 0.141 0.000 1.096 442 D CA -0.270 53.849 54.000 0.198 0.000 0.863 442 D CB 1.394 42.269 40.800 0.125 0.000 1.156 442 D HN 0.185 nan 8.370 nan 0.000 0.450 443 L N 1.912 123.242 121.223 0.180 0.000 2.256 443 L HA 0.546 4.884 4.340 -0.004 0.000 0.261 443 L C -0.653 176.332 176.870 0.191 0.000 1.022 443 L CA -1.364 53.497 54.840 0.035 0.000 0.828 443 L CB 0.831 42.776 42.059 -0.189 0.000 1.374 443 L HN 0.342 nan 8.230 nan 0.000 0.436 444 Y N -0.406 119.888 120.300 -0.011 0.000 2.557 444 Y HA -0.245 4.303 4.550 -0.004 0.000 0.028 444 Y C -0.747 175.206 175.900 0.088 0.000 1.751 444 Y CA 0.597 58.730 58.100 0.054 0.000 1.382 444 Y CB -0.412 38.108 38.460 0.101 0.000 2.030 444 Y HN 0.734 nan 8.280 nan 0.000 0.262 445 T N 7.333 121.461 114.554 -0.710 0.000 2.812 445 T HA 0.221 4.568 4.350 -0.004 0.000 0.282 445 T C -0.853 173.520 174.700 -0.545 0.000 0.990 445 T CA -0.746 61.103 62.100 -0.418 0.000 0.960 445 T CB 0.978 69.728 68.868 -0.196 0.000 0.948 445 T HN 0.502 nan 8.240 nan 0.000 0.438 446 D N 3.613 123.908 120.400 -0.176 0.000 2.382 446 D HA 0.256 4.894 4.640 -0.004 0.000 0.245 446 D C -0.276 176.040 176.300 0.028 0.000 1.120 446 D CA 0.337 54.308 54.000 -0.049 0.000 0.890 446 D CB 0.677 41.501 40.800 0.040 0.000 1.201 446 D HN 0.520 nan 8.370 nan 0.000 0.433 447 W N 1.020 122.272 121.300 -0.081 0.000 2.989 447 W HA 0.372 5.030 4.660 -0.003 0.000 0.344 447 W C -1.778 174.689 176.519 -0.087 0.000 1.233 447 W CA -0.825 56.473 57.345 -0.079 0.000 1.187 447 W CB 0.477 29.877 29.460 -0.101 0.000 1.443 447 W HN 0.178 nan 8.180 nan 0.000 0.573 448 Q N 0.434 120.361 119.800 0.212 0.000 2.421 448 Q HA 0.452 4.790 4.340 -0.004 0.000 0.280 448 Q C -1.586 174.661 176.000 0.412 0.000 1.085 448 Q CA -0.961 54.885 55.803 0.071 0.000 0.807 448 Q CB 1.938 30.656 28.738 -0.032 0.000 1.405 448 Q HN 0.257 nan 8.270 nan 0.000 0.419 449 Y N 1.252 121.776 120.300 0.372 0.000 2.436 449 Y HA 0.312 4.860 4.550 -0.004 0.000 0.336 449 Y C -1.793 174.196 175.900 0.148 0.000 1.049 449 Y CA -2.146 56.124 58.100 0.282 0.000 1.294 449 Y CB -0.342 38.263 38.460 0.241 0.000 1.179 449 Y HN 0.514 nan 8.280 nan 0.000 0.520 450 P HA -0.016 nan 4.420 nan 0.000 0.273 450 P C 0.981 178.362 177.300 0.134 0.000 1.252 450 P CA 0.211 63.402 63.100 0.152 0.000 0.809 450 P CB 0.548 32.311 31.700 0.104 0.000 1.017 451 T N -2.167 112.434 114.554 0.079 0.000 2.643 451 T HA -0.104 4.244 4.350 -0.004 0.000 0.264 451 T C 0.216 174.932 174.700 0.026 0.000 1.045 451 T CA 1.039 63.172 62.100 0.056 0.000 1.155 451 T CB -0.614 68.275 68.868 0.034 0.000 0.863 451 T HN 0.643 nan 8.240 nan 0.000 0.420 452 E N 0.653 120.859 120.200 0.010 0.000 2.308 452 E HA 0.638 4.985 4.350 -0.004 0.000 0.275 452 E C -1.115 175.475 176.600 -0.017 0.000 0.890 452 E CA -1.037 55.353 56.400 -0.016 0.000 0.754 452 E CB 2.326 32.013 29.700 -0.022 0.000 1.207 452 E HN 0.405 nan 8.360 nan 0.000 0.426 453 S N 1.501 117.183 115.700 -0.031 0.000 2.656 453 S HA 0.473 4.941 4.470 -0.004 0.000 0.265 453 S C -1.530 173.048 174.600 -0.036 0.000 1.132 453 S CA -1.182 56.999 58.200 -0.031 0.000 0.819 453 S CB 1.261 64.460 63.200 -0.003 0.000 1.119 453 S HN 0.732 nan 8.310 nan 0.000 0.476 454 Q N -0.104 119.676 119.800 -0.032 0.000 2.416 454 Q HA 0.818 5.156 4.340 -0.004 0.000 0.281 454 Q C -0.468 175.585 176.000 0.089 0.000 1.067 454 Q CA -1.252 54.565 55.803 0.022 0.000 0.809 454 Q CB 1.850 30.536 28.738 -0.088 0.000 1.418 454 Q HN 1.193 nan 8.270 nan 0.000 0.411 455 G N -0.059 108.836 108.800 0.159 0.000 2.766 455 G HA2 0.659 4.616 3.960 -0.004 0.000 0.288 455 G HA3 0.659 4.616 3.960 -0.004 0.000 0.288 455 G C -1.790 173.067 174.900 -0.072 0.000 1.408 455 G CA -0.634 44.495 45.100 0.049 0.000 0.852 455 G HN 0.682 nan 8.290 nan 0.000 0.487 456 V N -0.664 119.018 119.914 -0.387 0.000 2.817 456 V HA 0.806 4.924 4.120 -0.004 0.000 0.303 456 V C -0.163 175.315 176.094 -1.027 0.000 1.151 456 V CA 0.136 61.830 62.300 -1.010 0.000 0.929 456 V CB 1.882 32.769 31.823 -1.561 0.000 1.030 456 V HN 1.458 nan 8.190 nan 0.000 0.427 457 G N 5.316 113.465 108.800 -1.085 0.000 2.370 457 G HA2 0.661 4.618 3.960 -0.004 0.000 0.317 457 G HA3 0.661 4.618 3.960 -0.004 0.000 0.317 457 G C -1.390 172.967 174.900 -0.904 0.000 1.162 457 G CA -0.309 44.316 45.100 -0.792 0.000 0.922 457 G HN 0.453 nan 8.290 nan 0.000 0.454 458 F N 1.865 121.594 119.950 -0.368 0.000 2.444 458 F HA 0.622 5.146 4.527 -0.004 0.000 0.342 458 F C 0.047 175.657 175.800 -0.317 0.000 1.121 458 F CA -1.015 56.803 58.000 -0.303 0.000 0.997 458 F CB 2.524 41.418 39.000 -0.177 0.000 1.130 458 F HN 0.223 nan 8.300 nan 0.000 0.454 459 V N 2.953 122.785 119.914 -0.136 0.000 2.808 459 V HA 0.298 4.416 4.120 -0.004 0.000 0.308 459 V C -0.717 175.251 176.094 -0.210 0.000 1.099 459 V CA -1.213 60.946 62.300 -0.235 0.000 0.920 459 V CB 2.278 33.907 31.823 -0.323 0.000 1.014 459 V HN 0.747 nan 8.190 nan 0.000 0.425 460 N N 2.657 121.222 118.700 -0.224 0.000 2.558 460 N HA 0.562 5.299 4.740 -0.004 0.000 0.233 460 N C 0.069 175.567 175.510 -0.020 0.000 1.038 460 N CA -0.153 52.816 53.050 -0.135 0.000 0.934 460 N CB 1.180 39.595 38.487 -0.121 0.000 1.175 460 N HN 0.921 nan 8.380 nan 0.000 0.512 461 A N 4.016 126.843 122.820 0.011 0.000 2.280 461 A HA 0.313 4.631 4.320 -0.004 0.000 0.268 461 A C -1.503 176.248 177.584 0.278 0.000 1.111 461 A CA -1.062 51.048 52.037 0.122 0.000 0.814 461 A CB -0.119 18.922 19.000 0.067 0.000 1.093 461 A HN 0.514 nan 8.150 nan 0.000 0.498 462 P HA -0.037 nan 4.420 nan 0.000 0.231 462 P C 0.104 177.480 177.300 0.127 0.000 1.158 462 P CA 1.167 64.345 63.100 0.130 0.000 0.763 462 P CB 0.089 31.837 31.700 0.082 0.000 0.805 463 R N -1.158 119.401 120.500 0.099 0.000 2.688 463 R HA 0.530 4.868 4.340 -0.004 0.000 0.396 463 R C 0.388 176.720 176.300 0.054 0.000 1.081 463 R CA -0.110 56.033 56.100 0.072 0.000 1.093 463 R CB 0.834 31.185 30.300 0.084 0.000 1.338 463 R HN 0.092 nan 8.270 nan 0.000 0.613 464 G N 0.630 109.435 108.800 0.008 0.000 2.318 464 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.367 464 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.367 464 G C -1.431 173.391 174.900 -0.130 0.000 1.260 464 G CA -0.947 44.113 45.100 -0.066 0.000 1.055 464 G HN 0.042 nan 8.290 nan 0.000 0.484 465 M N 0.829 120.280 119.600 -0.250 0.000 2.088 465 M HA 0.641 5.119 4.480 -0.004 0.000 0.346 465 M C -1.062 175.134 176.300 -0.173 0.000 1.111 465 M CA -0.770 54.340 55.300 -0.317 0.000 1.017 465 M CB 0.639 32.887 32.600 -0.586 0.000 1.568 465 M HN 0.702 nan 8.290 nan 0.000 0.445 466 L N 5.950 127.105 121.223 -0.112 0.000 2.313 466 L HA 0.585 4.923 4.340 -0.004 0.000 0.283 466 L C -0.716 176.114 176.870 -0.066 0.000 1.013 466 L CA 0.096 54.891 54.840 -0.075 0.000 0.816 466 L CB 1.649 43.605 42.059 -0.172 0.000 1.236 466 L HN 0.732 nan 8.230 nan 0.000 0.419 467 S N 2.753 118.470 115.700 0.029 0.000 2.561 467 S HA 0.544 5.012 4.470 -0.004 0.000 0.303 467 S C -0.773 173.720 174.600 -0.178 0.000 1.110 467 S CA -0.638 57.469 58.200 -0.155 0.000 1.034 467 S CB 0.744 63.968 63.200 0.039 0.000 1.010 467 S HN 0.746 nan 8.310 nan 0.000 0.482 468 H N 1.804 120.451 119.070 -0.706 0.000 2.551 468 H HA 0.341 4.894 4.556 -0.004 0.000 0.321 468 H C -1.404 173.355 175.328 -0.948 0.000 1.028 468 H CA -0.632 55.030 56.048 -0.643 0.000 1.215 468 H CB 0.841 30.302 29.762 -0.501 0.000 1.414 468 H HN 0.627 nan 8.280 nan 0.000 0.480 469 W N 5.174 126.090 121.300 -0.639 0.000 2.532 469 W HA 0.458 5.116 4.660 -0.003 0.000 0.321 469 W C -0.474 175.570 176.519 -0.792 0.000 1.037 469 W CA -0.483 56.482 57.345 -0.633 0.000 1.220 469 W CB 1.252 30.413 29.460 -0.497 0.000 1.361 469 W HN 0.301 nan 8.180 nan 0.000 0.468 470 I N 4.817 125.191 120.570 -0.327 0.000 2.545 470 I HA 0.597 4.764 4.170 -0.004 0.000 0.292 470 I C -0.989 175.181 176.117 0.089 0.000 1.040 470 I CA -1.280 59.884 61.300 -0.227 0.000 1.068 470 I CB 1.817 39.684 38.000 -0.222 0.000 1.251 470 I HN 0.273 nan 8.210 nan 0.000 0.424 471 V N 4.557 124.524 119.914 0.089 0.000 2.482 471 V HA 0.655 4.773 4.120 -0.004 0.000 0.295 471 V C -1.227 174.884 176.094 0.028 0.000 1.026 471 V CA -0.474 61.872 62.300 0.077 0.000 0.856 471 V CB 1.430 33.303 31.823 0.083 0.000 1.001 471 V HN 0.815 nan 8.190 nan 0.000 0.424 472 Q N 3.018 122.809 119.800 -0.015 0.000 2.292 472 Q HA 0.624 4.962 4.340 -0.004 0.000 0.270 472 Q C -0.886 175.075 176.000 -0.065 0.000 1.024 472 Q CA -0.665 55.106 55.803 -0.054 0.000 0.768 472 Q CB 2.312 30.977 28.738 -0.121 0.000 1.250 472 Q HN 0.800 nan 8.270 nan 0.000 0.447 473 R N 1.689 122.159 120.500 -0.050 0.000 2.294 473 R HA 0.572 4.909 4.340 -0.004 0.000 0.319 473 R C 0.032 176.305 176.300 -0.045 0.000 0.984 473 R CA 0.172 56.249 56.100 -0.038 0.000 0.861 473 R CB 0.849 31.134 30.300 -0.024 0.000 1.104 473 R HN 1.114 nan 8.270 nan 0.000 0.451 474 G N 2.816 111.597 108.800 -0.032 0.000 2.386 474 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.295 474 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.295 474 G C 0.761 175.639 174.900 -0.038 0.000 0.979 474 G CA 0.631 45.724 45.100 -0.012 0.000 1.193 474 G HN 1.177 nan 8.290 nan 0.000 0.508 475 G N -1.028 107.677 108.800 -0.158 0.000 2.361 475 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.294 475 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.294 475 G C 0.276 175.041 174.900 -0.225 0.000 1.004 475 G CA 1.375 46.228 45.100 -0.413 0.000 0.870 475 G HN 1.082 nan 8.290 nan 0.000 0.510 476 K N -0.926 119.380 120.400 -0.156 0.000 2.468 476 K HA 0.484 4.802 4.320 -0.004 0.000 0.252 476 K C 0.398 176.958 176.600 -0.066 0.000 0.932 476 K CA -1.186 55.058 56.287 -0.073 0.000 0.794 476 K CB 1.865 34.348 32.500 -0.028 0.000 1.241 476 K HN 0.110 nan 8.250 nan 0.000 0.428 477 I N 3.430 123.978 120.570 -0.038 0.000 2.872 477 I HA -0.163 4.005 4.170 -0.004 0.000 0.287 477 I C 1.334 177.461 176.117 0.016 0.000 1.197 477 I CA 0.426 61.733 61.300 0.012 0.000 1.390 477 I CB 0.309 38.319 38.000 0.018 0.000 1.400 477 I HN 0.685 nan 8.210 nan 0.000 0.544 478 E N 5.897 126.114 120.200 0.028 0.000 2.024 478 E HA 0.015 4.362 4.350 -0.004 0.000 0.190 478 E C 0.327 176.958 176.600 0.051 0.000 0.974 478 E CA 1.091 57.505 56.400 0.023 0.000 0.810 478 E CB 0.250 29.958 29.700 0.012 0.000 0.775 478 E HN 0.649 nan 8.360 nan 0.000 0.453 479 N N -0.388 118.361 118.700 0.082 0.000 2.425 479 N HA 0.110 4.848 4.740 -0.004 0.000 0.289 479 N C -1.863 173.745 175.510 0.163 0.000 1.074 479 N CA -0.337 52.779 53.050 0.111 0.000 0.905 479 N CB 0.710 39.245 38.487 0.079 0.000 1.586 479 N HN -0.013 nan 8.380 nan 0.000 0.490 480 F N 2.043 122.025 119.950 0.053 0.000 2.518 480 F HA 0.442 4.967 4.527 -0.003 0.000 0.323 480 F C -0.660 175.214 175.800 0.123 0.000 1.129 480 F CA -0.271 57.765 58.000 0.059 0.000 0.920 480 F CB 1.831 40.837 39.000 0.010 0.000 1.160 480 F HN 0.428 nan 8.300 nan 0.000 0.440 481 Q N 4.151 124.046 119.800 0.157 0.000 2.331 481 Q HA 0.361 4.699 4.340 -0.004 0.000 0.272 481 Q C -1.464 174.735 176.000 0.332 0.000 1.062 481 Q CA -0.639 55.323 55.803 0.266 0.000 0.806 481 Q CB 1.745 30.546 28.738 0.105 0.000 1.312 481 Q HN 0.684 nan 8.270 nan 0.000 0.431 482 H N 1.120 120.275 119.070 0.141 0.000 2.481 482 H HA 0.626 5.180 4.556 -0.004 0.000 0.333 482 H C -0.521 174.940 175.328 0.223 0.000 1.066 482 H CA -1.179 54.915 56.048 0.077 0.000 1.209 482 H CB 1.554 31.119 29.762 -0.330 0.000 1.445 482 H HN 0.356 nan 8.280 nan 0.000 0.488 483 V N 1.459 121.613 119.914 0.399 0.000 2.325 483 V HA 0.429 4.547 4.120 -0.004 0.000 0.280 483 V C -0.261 176.073 176.094 0.400 0.000 1.016 483 V CA -0.752 61.805 62.300 0.429 0.000 0.818 483 V CB 0.417 32.522 31.823 0.469 0.000 1.019 483 V HN 0.408 nan 8.190 nan 0.000 0.434 484 V N 4.696 124.857 119.914 0.412 0.000 2.732 484 V HA 0.515 4.632 4.120 -0.004 0.000 0.310 484 V C -1.531 174.809 176.094 0.411 0.000 1.053 484 V CA -1.916 60.588 62.300 0.341 0.000 0.957 484 V CB 1.854 33.885 31.823 0.346 0.000 1.018 484 V HN 0.528 nan 8.190 nan 0.000 0.452 485 P HA -0.073 nan 4.420 nan 0.000 0.213 485 P C 1.513 178.998 177.300 0.308 0.000 1.170 485 P CA 1.310 64.554 63.100 0.239 0.000 0.893 485 P CB 0.091 31.848 31.700 0.095 0.000 0.784 486 S N -1.207 114.655 115.700 0.270 0.000 2.571 486 S HA -0.075 4.393 4.470 -0.004 0.000 0.245 486 S C 1.274 176.039 174.600 0.274 0.000 0.976 486 S CA 1.435 59.785 58.200 0.250 0.000 0.954 486 S CB -1.263 62.076 63.200 0.231 0.000 0.756 486 S HN 0.338 nan 8.310 nan 0.000 0.535 487 T N -0.977 113.783 114.554 0.343 0.000 3.014 487 T HA 0.110 4.458 4.350 -0.004 0.000 0.250 487 T C 1.010 175.882 174.700 0.285 0.000 1.060 487 T CA -0.060 62.233 62.100 0.323 0.000 1.040 487 T CB -0.018 69.073 68.868 0.370 0.000 0.971 487 T HN 0.466 nan 8.240 nan 0.000 0.497 488 W N 2.085 123.463 121.300 0.130 0.000 2.674 488 W HA 0.263 4.920 4.660 -0.004 0.000 0.298 488 W C 2.156 178.709 176.519 0.057 0.000 1.115 488 W CA -0.066 57.341 57.345 0.105 0.000 1.532 488 W CB -0.627 28.897 29.460 0.108 0.000 1.142 488 W HN 0.041 nan 8.180 nan 0.000 0.528 489 N N 0.359 119.242 118.700 0.306 0.000 2.007 489 N HA -0.121 4.617 4.740 -0.004 0.000 0.197 489 N C 0.708 176.180 175.510 -0.062 0.000 1.050 489 N CA 1.296 54.391 53.050 0.075 0.000 0.856 489 N CB -1.113 37.437 38.487 0.106 0.000 1.050 489 N HN -0.044 nan 8.380 nan 0.000 0.423 490 L N -1.147 120.086 121.223 0.016 0.000 2.657 490 L HA 0.515 4.853 4.340 -0.004 0.000 0.240 490 L C 0.840 177.735 176.870 0.042 0.000 1.151 490 L CA 0.117 54.963 54.840 0.011 0.000 0.831 490 L CB 0.015 42.117 42.059 0.073 0.000 1.539 490 L HN 0.482 nan 8.230 nan 0.000 0.511 491 G N -0.364 108.450 108.800 0.024 0.000 3.019 491 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.686 491 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.686 491 G C -2.724 172.121 174.900 -0.091 0.000 1.056 491 G CA -0.768 44.321 45.100 -0.019 0.000 0.774 491 G HN 0.439 nan 8.290 nan 0.000 0.583 492 P HA 0.084 nan 4.420 nan 0.000 0.278 492 P C 0.331 177.585 177.300 -0.077 0.000 1.268 492 P CA 0.074 63.026 63.100 -0.246 0.000 0.813 492 P CB 0.479 31.849 31.700 -0.549 0.000 1.180 493 R N -0.895 119.574 120.500 -0.052 0.000 2.539 493 R HA 0.268 4.606 4.340 -0.004 0.000 0.275 493 R C 0.477 176.868 176.300 0.152 0.000 1.077 493 R CA -0.551 55.526 56.100 -0.038 0.000 1.097 493 R CB -0.251 29.895 30.300 -0.257 0.000 1.018 493 R HN 0.579 nan 8.270 nan 0.000 0.483 494 C N 0.179 119.478 119.300 -0.002 0.000 2.639 494 C HA 0.409 4.867 4.460 -0.004 0.000 0.360 494 C C 2.149 177.191 174.990 0.086 0.000 1.351 494 C CA -0.282 58.593 59.018 -0.239 0.000 2.408 494 C CB 0.184 27.454 27.740 -0.783 0.000 2.517 494 C HN 0.960 nan 8.230 nan 0.000 0.696 495 A N -0.028 122.741 122.820 -0.084 0.000 1.915 495 A HA -0.216 4.101 4.320 -0.004 0.000 0.220 495 A C 1.834 179.444 177.584 0.044 0.000 1.198 495 A CA 2.361 54.289 52.037 -0.182 0.000 0.647 495 A CB -1.061 17.861 19.000 -0.130 0.000 0.825 495 A HN 0.997 nan 8.150 nan 0.000 0.456 496 E N -1.063 119.133 120.200 -0.005 0.000 2.412 496 E HA 0.153 4.501 4.350 -0.004 0.000 0.207 496 E C 1.412 178.053 176.600 0.069 0.000 1.252 496 E CA 1.509 57.920 56.400 0.020 0.000 1.004 496 E CB -0.946 28.738 29.700 -0.028 0.000 1.027 496 E HN 0.669 nan 8.360 nan 0.000 0.517 497 R N -0.971 119.641 120.500 0.187 0.000 1.373 497 R HA -0.361 3.977 4.340 -0.004 0.000 0.053 497 R C 0.966 177.269 176.300 0.005 0.000 0.951 497 R CA 1.850 58.017 56.100 0.112 0.000 1.972 497 R CB -2.334 28.006 30.300 0.066 0.000 0.285 497 R HN 0.347 nan 8.270 nan 0.000 0.723 498 K N 1.303 121.700 120.400 -0.005 0.000 2.585 498 K HA 0.179 4.497 4.320 -0.004 0.000 0.271 498 K C 0.279 176.849 176.600 -0.049 0.000 0.994 498 K CA 1.164 57.435 56.287 -0.026 0.000 1.085 498 K CB -0.054 32.438 32.500 -0.013 0.000 0.802 498 K HN 0.582 nan 8.250 nan 0.000 0.476 499 L N 1.381 122.570 121.223 -0.057 0.000 2.343 499 L HA 0.305 4.643 4.340 -0.004 0.000 0.275 499 L C 0.037 176.881 176.870 -0.043 0.000 1.056 499 L CA -0.422 54.376 54.840 -0.070 0.000 0.804 499 L CB 1.597 43.595 42.059 -0.102 0.000 1.203 499 L HN 0.472 nan 8.230 nan 0.000 0.440 500 S N 0.975 116.649 115.700 -0.044 0.000 2.510 500 S HA 0.275 4.742 4.470 -0.004 0.000 0.279 500 S C 1.432 175.993 174.600 -0.065 0.000 1.284 500 S CA -0.137 58.042 58.200 -0.035 0.000 1.059 500 S CB 1.282 64.461 63.200 -0.035 0.000 0.901 500 S HN 0.816 nan 8.310 nan 0.000 0.491 501 A N 3.935 126.720 122.820 -0.058 0.000 1.923 501 A HA -0.180 4.138 4.320 -0.004 0.000 0.222 501 A C 2.206 179.674 177.584 -0.193 0.000 1.258 501 A CA 2.358 54.352 52.037 -0.072 0.000 0.670 501 A CB -1.211 17.788 19.000 -0.003 0.000 0.834 501 A HN 0.702 nan 8.150 nan 0.000 0.470 502 V N 0.271 119.898 119.914 -0.478 0.000 2.252 502 V HA -0.351 3.767 4.120 -0.004 0.000 0.249 502 V C 2.449 178.502 176.094 -0.069 0.000 1.056 502 V CA 2.920 64.972 62.300 -0.413 0.000 1.022 502 V CB -0.779 30.843 31.823 -0.334 0.000 0.641 502 V HN 0.818 nan 8.190 nan 0.000 0.445 503 E N -0.541 119.616 120.200 -0.073 0.000 2.021 503 E HA -0.385 3.963 4.350 -0.004 0.000 0.200 503 E C 2.222 178.785 176.600 -0.062 0.000 1.015 503 E CA 1.825 58.184 56.400 -0.070 0.000 0.824 503 E CB -0.459 29.178 29.700 -0.105 0.000 0.762 503 E HN 0.716 nan 8.360 nan 0.000 0.454 504 Q N 0.380 120.149 119.800 -0.051 0.000 2.268 504 Q HA -0.193 4.144 4.340 -0.004 0.000 0.210 504 Q C 1.736 177.762 176.000 0.044 0.000 0.988 504 Q CA 1.559 57.349 55.803 -0.021 0.000 0.883 504 Q CB -0.052 28.680 28.738 -0.010 0.000 0.911 504 Q HN 0.311 nan 8.270 nan 0.000 0.430 505 A N -0.675 122.210 122.820 0.108 0.000 2.303 505 A HA 0.111 4.428 4.320 -0.004 0.000 0.217 505 A C 1.678 179.364 177.584 0.170 0.000 1.205 505 A CA -0.234 51.918 52.037 0.191 0.000 0.875 505 A CB 0.087 19.296 19.000 0.348 0.000 0.910 505 A HN 0.364 nan 8.150 nan 0.000 0.501 506 L N 0.739 122.029 121.223 0.111 0.000 2.027 506 L HA -0.028 4.310 4.340 -0.004 0.000 0.206 506 L C 0.827 177.732 176.870 0.057 0.000 1.074 506 L CA 1.195 56.090 54.840 0.091 0.000 0.745 506 L CB -0.739 41.345 42.059 0.041 0.000 0.898 506 L HN 0.342 nan 8.230 nan 0.000 0.433 507 I N 0.480 121.056 120.570 0.008 0.000 2.906 507 I HA -0.067 4.101 4.170 -0.004 0.000 0.302 507 I C 1.504 177.625 176.117 0.007 0.000 1.220 507 I CA 1.095 62.385 61.300 -0.017 0.000 1.441 507 I CB -0.520 37.450 38.000 -0.051 0.000 1.336 507 I HN 0.518 nan 8.210 nan 0.000 0.565 508 G N 3.931 112.727 108.800 -0.007 0.000 2.225 508 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.254 508 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.254 508 G C 0.469 175.359 174.900 -0.017 0.000 0.988 508 G CA 0.183 45.276 45.100 -0.012 0.000 0.625 508 G HN 0.621 nan 8.290 nan 0.000 0.527 509 T N 4.113 118.674 114.554 0.012 0.000 2.902 509 T HA 0.450 4.798 4.350 -0.004 0.000 0.301 509 T C -2.234 172.462 174.700 -0.005 0.000 1.012 509 T CA 0.491 62.602 62.100 0.020 0.000 1.151 509 T CB 1.429 70.360 68.868 0.104 0.000 0.946 509 T HN 0.249 nan 8.240 nan 0.000 0.542 510 P HA 0.407 nan 4.420 nan 0.000 0.300 510 P C -0.543 176.761 177.300 0.006 0.000 1.356 510 P CA -0.532 62.548 63.100 -0.032 0.000 0.823 510 P CB 0.326 31.980 31.700 -0.077 0.000 0.934 511 I N 2.890 123.471 120.570 0.019 0.000 2.241 511 I HA 0.213 4.381 4.170 -0.004 0.000 0.294 511 I C 1.393 177.529 176.117 0.030 0.000 1.145 511 I CA -0.508 60.815 61.300 0.037 0.000 1.261 511 I CB 0.554 38.573 38.000 0.032 0.000 1.475 511 I HN 0.326 nan 8.210 nan 0.000 0.533 512 A N 4.102 126.949 122.820 0.045 0.000 2.255 512 A HA -0.037 4.280 4.320 -0.004 0.000 0.206 512 A C 0.535 178.121 177.584 0.003 0.000 1.193 512 A CA 0.780 52.832 52.037 0.024 0.000 0.794 512 A CB -0.304 18.717 19.000 0.036 0.000 0.794 512 A HN 0.717 nan 8.150 nan 0.000 0.481 513 D N -1.474 118.943 120.400 0.029 0.000 2.349 513 D HA 0.100 4.738 4.640 -0.004 0.000 0.224 513 D C -2.647 173.661 176.300 0.012 0.000 1.323 513 D CA -0.824 53.183 54.000 0.012 0.000 0.917 513 D CB 0.931 41.727 40.800 -0.008 0.000 1.524 513 D HN -0.055 nan 8.370 nan 0.000 0.505 514 P HA -0.085 nan 4.420 nan 0.000 0.234 514 P C 0.719 178.011 177.300 -0.013 0.000 1.162 514 P CA 0.602 63.702 63.100 -0.001 0.000 0.759 514 P CB 0.487 32.190 31.700 0.006 0.000 0.813 515 K N -0.734 119.649 120.400 -0.028 0.000 2.477 515 K HA 0.221 4.539 4.320 -0.004 0.000 0.208 515 K C 0.208 176.723 176.600 -0.142 0.000 1.117 515 K CA 0.024 56.288 56.287 -0.038 0.000 1.039 515 K CB 0.695 33.196 32.500 0.002 0.000 0.937 515 K HN -0.076 nan 8.250 nan 0.000 0.570 516 R N -0.154 120.192 120.500 -0.257 0.000 2.734 516 R HA 0.203 4.540 4.340 -0.004 0.000 0.242 516 R C -2.565 173.383 176.300 -0.586 0.000 1.617 516 R CA -1.069 54.568 56.100 -0.771 0.000 1.572 516 R CB 1.062 31.213 30.300 -0.248 0.000 1.477 516 R HN -0.163 nan 8.270 nan 0.000 0.707 517 P HA -0.097 nan 4.420 nan 0.000 0.285 517 P C 1.363 178.607 177.300 -0.094 0.000 1.521 517 P CA 0.270 63.266 63.100 -0.174 0.000 0.792 517 P CB 0.165 31.827 31.700 -0.064 0.000 1.613 518 V N 1.137 120.969 119.914 -0.137 0.000 2.418 518 V HA -0.359 3.759 4.120 -0.004 0.000 0.258 518 V C 2.015 178.047 176.094 -0.104 0.000 1.088 518 V CA 2.444 64.692 62.300 -0.087 0.000 1.091 518 V CB -0.558 31.140 31.823 -0.209 0.000 0.669 518 V HN 0.279 nan 8.190 nan 0.000 0.461 519 E N 0.081 120.304 120.200 0.040 0.000 2.118 519 E HA -0.236 4.111 4.350 -0.004 0.000 0.195 519 E C 2.156 178.838 176.600 0.138 0.000 0.992 519 E CA 2.116 58.638 56.400 0.204 0.000 0.804 519 E CB -0.601 29.239 29.700 0.234 0.000 0.741 519 E HN 0.699 nan 8.360 nan 0.000 0.458 520 I N 0.477 121.081 120.570 0.057 0.000 2.141 520 I HA -0.247 3.921 4.170 -0.004 0.000 0.236 520 I C 2.444 178.538 176.117 -0.038 0.000 1.071 520 I CA 0.526 61.854 61.300 0.047 0.000 1.345 520 I CB -0.236 37.795 38.000 0.052 0.000 1.066 520 I HN -0.005 nan 8.210 nan 0.000 0.406 521 L N 0.602 121.756 121.223 -0.114 0.000 2.064 521 L HA -0.307 4.031 4.340 -0.004 0.000 0.216 521 L C 2.595 179.240 176.870 -0.375 0.000 1.077 521 L CA 1.788 56.422 54.840 -0.343 0.000 0.766 521 L CB -0.807 41.074 42.059 -0.296 0.000 0.890 521 L HN 0.162 nan 8.230 nan 0.000 0.435 522 R N -1.051 119.224 120.500 -0.375 0.000 2.143 522 R HA -0.212 4.126 4.340 -0.004 0.000 0.239 522 R C 2.138 178.291 176.300 -0.247 0.000 1.126 522 R CA 2.367 58.106 56.100 -0.602 0.000 0.927 522 R CB -1.298 28.363 30.300 -1.065 0.000 0.860 522 R HN 0.393 nan 8.270 nan 0.000 0.433 523 T N 1.182 115.668 114.554 -0.114 0.000 2.732 523 T HA -0.069 4.279 4.350 -0.004 0.000 0.261 523 T C 2.093 176.892 174.700 0.165 0.000 1.040 523 T CA 1.318 63.458 62.100 0.067 0.000 1.145 523 T CB -0.286 68.704 68.868 0.203 0.000 0.866 523 T HN -0.018 nan 8.240 nan 0.000 0.427 524 V N 1.563 121.581 119.914 0.173 0.000 2.220 524 V HA -0.325 3.793 4.120 -0.004 0.000 0.250 524 V C 2.104 178.369 176.094 0.284 0.000 1.053 524 V CA 2.139 64.589 62.300 0.251 0.000 1.019 524 V CB -0.969 30.942 31.823 0.147 0.000 0.646 524 V HN 0.689 nan 8.190 nan 0.000 0.455 525 H N -0.036 119.116 119.070 0.137 0.000 2.501 525 H HA -0.192 4.361 4.556 -0.004 0.000 0.296 525 H C 2.435 177.716 175.328 -0.080 0.000 1.115 525 H CA 1.217 57.317 56.048 0.087 0.000 1.242 525 H CB -0.027 29.803 29.762 0.113 0.000 1.363 525 H HN 0.600 nan 8.280 nan 0.000 0.537 526 S N 0.120 115.849 115.700 0.048 0.000 2.428 526 S HA -0.153 4.315 4.470 -0.004 0.000 0.230 526 S C 1.596 176.086 174.600 -0.183 0.000 1.014 526 S CA 0.534 58.667 58.200 -0.112 0.000 0.957 526 S CB -0.215 62.941 63.200 -0.074 0.000 0.784 526 S HN 0.380 nan 8.310 nan 0.000 0.499 527 Y N 1.730 122.083 120.300 0.087 0.000 2.583 527 Y HA 0.194 4.742 4.550 -0.004 0.000 0.293 527 Y C 1.088 177.003 175.900 0.025 0.000 1.157 527 Y CA 0.115 58.260 58.100 0.076 0.000 1.315 527 Y CB -0.299 38.229 38.460 0.113 0.000 1.021 527 Y HN 0.247 nan 8.280 nan 0.000 0.536 528 D N -0.855 119.590 120.400 0.075 0.000 2.811 528 D HA -0.166 4.471 4.640 -0.004 0.000 0.231 528 D C -2.431 173.904 176.300 0.058 0.000 1.157 528 D CA 0.108 54.033 54.000 -0.124 0.000 0.716 528 D CB -0.723 39.846 40.800 -0.385 0.000 1.077 528 D HN 0.147 nan 8.370 nan 0.000 0.428 529 P HA -0.110 nan 4.420 nan 0.000 0.252 529 P C 0.055 177.450 177.300 0.159 0.000 1.136 529 P CA 0.291 63.507 63.100 0.193 0.000 0.778 529 P CB 0.143 31.980 31.700 0.228 0.000 0.722 530 C N 6.301 125.697 119.300 0.161 0.000 2.357 530 C HA 0.287 4.745 4.460 -0.004 0.000 0.300 530 C C 1.696 176.803 174.990 0.195 0.000 1.074 530 C CA -0.542 58.569 59.018 0.156 0.000 1.566 530 C CB -1.856 25.966 27.740 0.137 0.000 1.791 530 C HN 0.498 nan 8.230 nan 0.000 0.415 531 I N 3.816 124.507 120.570 0.202 0.000 2.194 531 I HA -0.153 4.014 4.170 -0.004 0.000 0.246 531 I C 2.639 178.904 176.117 0.247 0.000 1.093 531 I CA 2.268 63.709 61.300 0.235 0.000 1.355 531 I CB -0.699 37.454 38.000 0.255 0.000 1.046 531 I HN 0.717 nan 8.210 nan 0.000 0.413 532 A N -0.577 122.376 122.820 0.222 0.000 1.877 532 A HA -0.248 4.070 4.320 -0.004 0.000 0.216 532 A C 2.458 180.217 177.584 0.291 0.000 1.186 532 A CA 2.044 54.209 52.037 0.213 0.000 0.620 532 A CB -1.426 17.671 19.000 0.161 0.000 0.822 532 A HN 0.552 nan 8.150 nan 0.000 0.443 533 C N -1.003 118.474 119.300 0.294 0.000 2.419 533 C HA 0.051 4.509 4.460 -0.004 0.000 0.281 533 C C 2.893 178.231 174.990 0.581 0.000 1.336 533 C CA 0.407 59.672 59.018 0.410 0.000 1.770 533 C CB -1.601 26.343 27.740 0.339 0.000 1.929 533 C HN 0.720 nan 8.230 nan 0.000 0.509 534 G N 0.666 109.733 108.800 0.444 0.000 2.424 534 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.214 534 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.214 534 G C 1.575 176.682 174.900 0.345 0.000 1.202 534 G CA 1.460 46.807 45.100 0.412 0.000 0.793 534 G HN 0.396 nan 8.290 nan 0.000 0.534 535 V N 1.609 121.665 119.914 0.236 0.000 2.331 535 V HA 0.072 4.190 4.120 -0.004 0.000 0.242 535 V C 1.251 177.096 176.094 -0.416 0.000 1.034 535 V CA 1.054 63.395 62.300 0.068 0.000 1.027 535 V CB -1.317 30.635 31.823 0.216 0.000 0.667 535 V HN 0.778 nan 8.190 nan 0.000 0.457 536 H N 0.000 119.156 119.070 0.144 0.000 2.539 536 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 536 H CA 0.000 56.062 56.048 0.023 0.000 1.023 536 H CB 0.000 29.797 29.762 0.059 0.000 1.292 536 H HN 0.000 nan 8.280 nan 0.000 0.496