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 2wkn_1_D DATA FIRST_RESID 2 DATA SEQUENCE AETLIKVDLN QSPYDNPQVH NRWHPDIPMA VWVEPGAEFK LETYDWTGGA DATA SEQUENCE IKNDDSAEDV RDVDLSTVHF LSGPVGVKGA EPGDLLVVDL LDIGARDDSL DATA SEQUENCE WGFNGFFSKQ NGGGFLDEHF PLAQKSIWDF HGMFTKSRHI PGVNFAGLIH DATA SEQUENCE PGLIGCLPDP KMLASWNERE TGLIATDPDR IPGLANPPNA TTAHMGQMQG DATA SEQUENCE EARDKAAAEG ARTVPPREHG GNCDIKDLSR GSRVFFPVYV DGAGLSVGDL DATA SEQUENCE HFSQGDGEIT FCGAIEMAGW VHMKVSLIKG GMAKYGIKNP IFKPSPMTPN DATA SEQUENCE YKDYLIFEGI SVDEKGKQHY LDVTVAYRQA CLNAIEYLKK FGYSGAQAYS DATA SEQUENCE LLGTAPVQGH ISGVVDVPNA CATLWLPTEI FDFDINPTAE GPQKIITGGV DATA SEQUENCE DLPIAQDK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.504 177.584 -0.133 0.000 1.274 2 A CA 0.000 51.961 52.037 -0.127 0.000 0.836 2 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 3 E N 0.623 120.796 120.200 -0.046 0.000 2.301 3 E HA 0.554 4.909 4.350 0.009 0.000 0.275 3 E C -0.623 175.972 176.600 -0.009 0.000 1.030 3 E CA -0.467 55.913 56.400 -0.034 0.000 0.852 3 E CB 0.904 30.600 29.700 -0.007 0.000 1.060 3 E HN 0.338 nan 8.360 nan 0.000 0.401 4 T N 3.894 118.429 114.554 -0.033 0.000 2.727 4 T HA 0.133 4.489 4.350 0.009 0.000 0.295 4 T C 0.933 175.642 174.700 0.014 0.000 0.915 4 T CA -0.323 61.775 62.100 -0.004 0.000 1.066 4 T CB 0.156 68.998 68.868 -0.043 0.000 0.891 4 T HN 0.450 nan 8.240 nan 0.000 0.516 5 L N 3.244 124.491 121.223 0.040 0.000 2.446 5 L HA 0.360 4.706 4.340 0.009 0.000 0.219 5 L C 0.508 177.370 176.870 -0.014 0.000 1.116 5 L CA 0.737 55.563 54.840 -0.022 0.000 0.844 5 L CB 0.047 42.023 42.059 -0.140 0.000 0.970 5 L HN 0.543 nan 8.230 nan 0.000 0.457 6 I N 0.389 120.971 120.570 0.021 0.000 2.468 6 I HA 0.228 4.403 4.170 0.009 0.000 0.285 6 I C -0.595 175.532 176.117 0.017 0.000 1.039 6 I CA -0.448 60.864 61.300 0.021 0.000 1.074 6 I CB 1.853 39.873 38.000 0.033 0.000 1.228 6 I HN -0.036 nan 8.210 nan 0.000 0.436 7 K N 5.082 125.483 120.400 0.002 0.000 2.123 7 K HA 0.778 5.104 4.320 0.009 0.000 0.259 7 K C -1.051 175.523 176.600 -0.043 0.000 0.960 7 K CA -0.842 55.434 56.287 -0.019 0.000 0.872 7 K CB 2.915 35.403 32.500 -0.020 0.000 1.079 7 K HN 0.211 nan 8.250 nan 0.000 0.440 8 V N 1.736 121.591 119.914 -0.098 0.000 2.638 8 V HA 0.127 4.253 4.120 0.009 0.000 0.306 8 V C -1.195 174.776 176.094 -0.206 0.000 1.052 8 V CA -0.773 61.391 62.300 -0.226 0.000 0.885 8 V CB 1.925 33.499 31.823 -0.415 0.000 0.999 8 V HN 0.750 nan 8.190 nan 0.000 0.424 9 D N 4.088 124.383 120.400 -0.176 0.000 2.427 9 D HA 0.339 4.985 4.640 0.009 0.000 0.226 9 D C 1.005 177.244 176.300 -0.101 0.000 1.076 9 D CA -0.311 53.634 54.000 -0.092 0.000 0.849 9 D CB 1.517 42.308 40.800 -0.014 0.000 1.052 9 D HN 0.410 nan 8.370 nan 0.000 0.515 10 L N 3.044 124.204 121.223 -0.105 0.000 2.189 10 L HA -0.167 4.179 4.340 0.009 0.000 0.214 10 L C 1.496 178.436 176.870 0.116 0.000 1.097 10 L CA 0.766 55.598 54.840 -0.014 0.000 0.764 10 L CB -0.189 41.882 42.059 0.019 0.000 0.900 10 L HN 0.404 nan 8.230 nan 0.000 0.436 11 N N -0.489 118.258 118.700 0.078 0.000 2.412 11 N HA -0.049 4.696 4.740 0.009 0.000 0.184 11 N C 0.681 176.241 175.510 0.083 0.000 1.101 11 N CA 0.268 53.366 53.050 0.080 0.000 0.881 11 N CB 0.221 38.740 38.487 0.054 0.000 0.969 11 N HN 0.449 nan 8.380 nan 0.000 0.459 12 Q N 0.922 120.787 119.800 0.108 0.000 2.261 12 Q HA 0.160 4.505 4.340 0.009 0.000 0.252 12 Q C -0.289 175.786 176.000 0.126 0.000 0.915 12 Q CA -0.233 55.634 55.803 0.107 0.000 0.915 12 Q CB 1.002 29.804 28.738 0.107 0.000 1.204 12 Q HN -0.021 nan 8.270 nan 0.000 0.421 13 S N 4.431 120.152 115.700 0.034 0.000 2.537 13 S HA 0.093 4.569 4.470 0.009 0.000 0.286 13 S C -1.576 172.907 174.600 -0.195 0.000 1.299 13 S CA -1.162 56.996 58.200 -0.070 0.000 1.067 13 S CB 0.604 63.803 63.200 -0.002 0.000 0.864 13 S HN 0.607 nan 8.310 nan 0.000 0.494 14 P HA -0.128 nan 4.420 nan 0.000 0.219 14 P C 0.650 177.689 177.300 -0.435 0.000 1.146 14 P CA 1.455 63.977 63.100 -0.964 0.000 0.808 14 P CB -0.154 30.267 31.700 -2.131 0.000 0.779 15 Y N 0.542 120.641 120.300 -0.335 0.000 2.333 15 Y HA -0.129 4.427 4.550 0.010 0.000 0.290 15 Y C 2.050 177.756 175.900 -0.324 0.000 1.144 15 Y CA 1.051 58.891 58.100 -0.433 0.000 1.228 15 Y CB -0.841 37.432 38.460 -0.311 0.000 0.985 15 Y HN -0.019 nan 8.280 nan 0.000 0.542 16 D N -0.615 119.775 120.400 -0.017 0.000 2.355 16 D HA -0.071 4.574 4.640 0.009 0.000 0.218 16 D C 0.173 176.510 176.300 0.062 0.000 1.004 16 D CA 0.468 54.477 54.000 0.015 0.000 0.880 16 D CB -0.206 40.609 40.800 0.025 0.000 0.911 16 D HN 0.149 nan 8.370 nan 0.000 0.528 17 N N 1.464 120.236 118.700 0.119 0.000 2.426 17 N HA 0.075 4.821 4.740 0.009 0.000 0.257 17 N C -1.925 173.733 175.510 0.247 0.000 1.002 17 N CA -1.641 51.512 53.050 0.172 0.000 0.942 17 N CB 2.090 40.705 38.487 0.215 0.000 1.112 17 N HN -0.123 nan 8.380 nan 0.000 0.499 18 P HA -0.011 nan 4.420 nan 0.000 0.241 18 P C 0.136 177.518 177.300 0.137 0.000 1.191 18 P CA 0.898 64.107 63.100 0.181 0.000 0.771 18 P CB 0.514 32.279 31.700 0.109 0.000 0.929 19 Q N -0.486 119.376 119.800 0.104 0.000 2.204 19 Q HA 0.215 4.560 4.340 0.009 0.000 0.209 19 Q C -0.054 175.979 176.000 0.054 0.000 0.861 19 Q CA -0.110 55.732 55.803 0.064 0.000 0.971 19 Q CB 0.870 29.637 28.738 0.049 0.000 1.095 19 Q HN 0.083 nan 8.270 nan 0.000 0.486 20 V N 0.597 120.516 119.914 0.008 0.000 2.815 20 V HA 0.461 4.587 4.120 0.009 0.000 0.314 20 V C -0.652 175.187 176.094 -0.426 0.000 1.064 20 V CA -0.865 61.365 62.300 -0.117 0.000 0.952 20 V CB 1.731 33.524 31.823 -0.049 0.000 1.020 20 V HN 0.426 nan 8.190 nan 0.000 0.439 21 H N 0.811 119.612 119.070 -0.447 0.000 3.014 21 H HA 0.587 5.149 4.556 0.009 0.000 0.337 21 H C -0.587 174.568 175.328 -0.289 0.000 1.320 21 H CA -0.826 54.936 56.048 -0.477 0.000 1.128 21 H CB 1.333 30.912 29.762 -0.305 0.000 1.862 21 H HN 0.437 nan 8.280 nan 0.000 0.536 22 N N 1.087 119.678 118.700 -0.181 0.000 2.305 22 N HA 0.203 4.949 4.740 0.009 0.000 0.248 22 N C -0.752 174.652 175.510 -0.176 0.000 1.290 22 N CA -0.596 52.277 53.050 -0.294 0.000 0.873 22 N CB 0.629 38.837 38.487 -0.464 0.000 1.261 22 N HN 0.492 nan 8.380 nan 0.000 0.504 23 R N -0.446 120.011 120.500 -0.071 0.000 2.774 23 R HA 0.358 4.703 4.340 0.009 0.000 0.272 23 R C -1.359 174.954 176.300 0.021 0.000 1.000 23 R CA -0.360 55.743 56.100 0.005 0.000 0.906 23 R CB 0.680 31.050 30.300 0.118 0.000 1.227 23 R HN 0.122 nan 8.270 nan 0.000 0.468 24 W N 1.673 123.138 121.300 0.274 0.000 2.361 24 W HA 0.404 5.069 4.660 0.009 0.000 0.309 24 W C 0.598 177.242 176.519 0.207 0.000 1.122 24 W CA -0.050 57.457 57.345 0.270 0.000 1.208 24 W CB 0.859 30.528 29.460 0.348 0.000 1.246 24 W HN 0.259 nan 8.180 nan 0.000 0.490 25 H N 4.453 123.689 119.070 0.277 0.000 3.086 25 H HA 0.104 4.665 4.556 0.009 0.000 0.353 25 H C -1.970 173.394 175.328 0.060 0.000 1.134 25 H CA -1.573 54.542 56.048 0.113 0.000 1.248 25 H CB 2.872 32.677 29.762 0.071 0.000 1.878 25 H HN 0.136 nan 8.280 nan 0.000 0.527 26 P HA -0.076 nan 4.420 nan 0.000 0.222 26 P C 0.369 177.759 177.300 0.150 0.000 1.147 26 P CA 1.021 64.130 63.100 0.014 0.000 0.790 26 P CB 0.592 32.223 31.700 -0.116 0.000 0.780 27 D N -0.618 120.006 120.400 0.373 0.000 2.360 27 D HA 0.122 4.768 4.640 0.009 0.000 0.210 27 D C 0.937 177.288 176.300 0.086 0.000 1.047 27 D CA -0.108 54.018 54.000 0.210 0.000 0.854 27 D CB -0.028 40.893 40.800 0.202 0.000 0.936 27 D HN 0.246 nan 8.370 nan 0.000 0.514 28 I N 3.174 123.780 120.570 0.060 0.000 2.742 28 I HA -0.017 4.159 4.170 0.009 0.000 0.287 28 I C -2.012 174.081 176.117 -0.039 0.000 1.186 28 I CA -1.080 60.192 61.300 -0.047 0.000 1.417 28 I CB 0.071 37.960 38.000 -0.184 0.000 1.377 28 I HN -0.280 nan 8.210 nan 0.000 0.556 29 P HA 0.144 nan 4.420 nan 0.000 0.274 29 P C -0.418 176.858 177.300 -0.040 0.000 1.231 29 P CA -0.529 62.578 63.100 0.012 0.000 0.790 29 P CB 0.455 32.183 31.700 0.046 0.000 0.951 30 M N 1.735 121.295 119.600 -0.068 0.000 2.284 30 M HA 0.033 4.518 4.480 0.009 0.000 0.351 30 M C 1.396 177.618 176.300 -0.131 0.000 1.443 30 M CA 0.122 55.286 55.300 -0.228 0.000 1.031 30 M CB -0.581 31.636 32.600 -0.638 0.000 1.893 30 M HN 0.505 nan 8.290 nan 0.000 0.456 31 A N 3.832 126.577 122.820 -0.126 0.000 2.015 31 A HA 0.207 4.532 4.320 0.009 0.000 0.219 31 A C 0.913 178.457 177.584 -0.066 0.000 1.163 31 A CA 0.973 52.974 52.037 -0.059 0.000 0.646 31 A CB 0.284 19.265 19.000 -0.033 0.000 0.806 31 A HN 0.670 nan 8.150 nan 0.000 0.448 32 V N -3.309 116.512 119.914 -0.155 0.000 3.236 32 V HA 0.508 4.634 4.120 0.009 0.000 0.287 32 V C -2.384 173.565 176.094 -0.241 0.000 1.491 32 V CA -1.097 61.136 62.300 -0.111 0.000 1.037 32 V CB 1.626 33.370 31.823 -0.130 0.000 1.160 32 V HN 0.411 nan 8.190 nan 0.000 0.453 33 W N 3.749 124.997 121.300 -0.087 0.000 2.632 33 W HA 0.787 5.452 4.660 0.009 0.000 0.328 33 W C -0.241 176.214 176.519 -0.108 0.000 1.044 33 W CA -0.379 56.920 57.345 -0.075 0.000 1.225 33 W CB 2.092 31.529 29.460 -0.040 0.000 1.396 33 W HN 0.654 nan 8.180 nan 0.000 0.499 34 V N -0.619 119.371 119.914 0.127 0.000 3.040 34 V HA 0.570 4.696 4.120 0.009 0.000 0.312 34 V C -0.350 175.833 176.094 0.148 0.000 1.115 34 V CA -1.344 60.991 62.300 0.058 0.000 0.998 34 V CB 1.903 33.670 31.823 -0.093 0.000 1.042 34 V HN 0.469 nan 8.190 nan 0.000 0.433 35 E N 1.945 122.217 120.200 0.121 0.000 2.313 35 E HA 0.414 4.769 4.350 0.009 0.000 0.272 35 E C -2.596 174.080 176.600 0.126 0.000 1.038 35 E CA -1.803 54.669 56.400 0.119 0.000 0.863 35 E CB 1.333 31.085 29.700 0.087 0.000 1.060 35 E HN 0.595 nan 8.360 nan 0.000 0.402 36 P HA 0.008 nan 4.420 nan 0.000 0.264 36 P C 0.558 177.916 177.300 0.096 0.000 1.193 36 P CA 0.874 64.038 63.100 0.107 0.000 0.763 36 P CB 0.378 32.132 31.700 0.090 0.000 0.810 37 G N 1.695 110.553 108.800 0.097 0.000 2.176 37 G HA2 -0.141 3.824 3.960 0.009 0.000 0.232 37 G HA3 -0.141 3.824 3.960 0.009 0.000 0.232 37 G C 0.405 175.368 174.900 0.106 0.000 0.986 37 G CA -0.082 45.067 45.100 0.081 0.000 0.643 37 G HN 0.837 nan 8.290 nan 0.000 0.522 38 A N 0.102 123.018 122.820 0.161 0.000 2.462 38 A HA 0.608 4.934 4.320 0.009 0.000 0.243 38 A C 0.360 178.105 177.584 0.269 0.000 1.076 38 A CA 0.849 53.026 52.037 0.233 0.000 0.773 38 A CB 0.496 19.667 19.000 0.284 0.000 1.010 38 A HN 0.600 nan 8.150 nan 0.000 0.493 39 E N 1.009 121.357 120.200 0.246 0.000 2.222 39 E HA 0.674 5.029 4.350 0.009 0.000 0.267 39 E C -1.367 175.377 176.600 0.241 0.000 0.884 39 E CA -0.473 56.005 56.400 0.130 0.000 0.764 39 E CB 1.033 30.804 29.700 0.119 0.000 1.169 39 E HN 0.654 nan 8.360 nan 0.000 0.413 40 F N 0.475 120.485 119.950 0.099 0.000 2.858 40 F HA 0.533 5.066 4.527 0.010 0.000 0.319 40 F C -1.643 174.151 175.800 -0.010 0.000 1.166 40 F CA -1.233 56.768 58.000 0.001 0.000 0.899 40 F CB 0.816 39.822 39.000 0.011 0.000 1.332 40 F HN 0.133 nan 8.300 nan 0.000 0.461 41 K N 1.427 121.920 120.400 0.155 0.000 2.203 41 K HA 0.812 5.138 4.320 0.009 0.000 0.251 41 K C -1.568 175.181 176.600 0.248 0.000 0.944 41 K CA -0.791 55.557 56.287 0.102 0.000 0.829 41 K CB 2.490 34.950 32.500 -0.067 0.000 1.125 41 K HN 0.607 nan 8.250 nan 0.000 0.430 42 L N 1.978 123.336 121.223 0.226 0.000 2.385 42 L HA 0.408 4.754 4.340 0.009 0.000 0.273 42 L C -0.311 176.655 176.870 0.160 0.000 0.990 42 L CA -0.783 54.170 54.840 0.187 0.000 0.821 42 L CB 2.010 44.187 42.059 0.196 0.000 1.279 42 L HN 0.574 nan 8.230 nan 0.000 0.412 43 E N 1.225 121.490 120.200 0.109 0.000 2.283 43 E HA 0.559 4.915 4.350 0.009 0.000 0.267 43 E C -0.591 176.031 176.600 0.038 0.000 1.045 43 E CA -0.452 56.003 56.400 0.092 0.000 0.884 43 E CB 1.929 31.649 29.700 0.033 0.000 1.106 43 E HN 0.625 nan 8.360 nan 0.000 0.408 44 T N -1.252 113.310 114.554 0.013 0.000 2.916 44 T HA 0.389 4.745 4.350 0.009 0.000 0.305 44 T C -0.902 173.792 174.700 -0.009 0.000 1.119 44 T CA -0.798 61.317 62.100 0.024 0.000 1.008 44 T CB 0.377 69.269 68.868 0.041 0.000 1.129 44 T HN 0.249 nan 8.240 nan 0.000 0.480 45 Y N 1.652 121.987 120.300 0.059 0.000 2.314 45 Y HA 0.362 4.918 4.550 0.010 0.000 0.334 45 Y C 1.277 177.260 175.900 0.138 0.000 1.266 45 Y CA -0.164 57.984 58.100 0.080 0.000 1.391 45 Y CB 0.607 39.106 38.460 0.064 0.000 1.306 45 Y HN 0.928 nan 8.280 nan 0.000 0.558 46 D N 0.852 121.458 120.400 0.343 0.000 2.362 46 D HA -0.158 4.488 4.640 0.009 0.000 0.238 46 D C 1.049 177.658 176.300 0.515 0.000 1.212 46 D CA -0.419 53.819 54.000 0.396 0.000 0.902 46 D CB 0.359 41.419 40.800 0.433 0.000 1.180 46 D HN 0.642 nan 8.370 nan 0.000 0.445 47 W N 1.184 122.628 121.300 0.240 0.000 2.350 47 W HA -0.180 4.486 4.660 0.010 0.000 0.289 47 W C 1.477 178.103 176.519 0.179 0.000 1.215 47 W CA 2.042 59.517 57.345 0.217 0.000 1.236 47 W CB -2.257 27.355 29.460 0.253 0.000 1.130 47 W HN 0.505 nan 8.180 nan 0.000 0.541 48 T N -2.261 112.179 114.554 -0.191 0.000 3.067 48 T HA 0.284 4.640 4.350 0.009 0.000 0.261 48 T C 1.790 176.579 174.700 0.150 0.000 1.110 48 T CA 1.491 63.456 62.100 -0.226 0.000 1.113 48 T CB -0.768 67.904 68.868 -0.328 0.000 0.917 48 T HN 0.793 nan 8.240 nan 0.000 0.499 49 G N 0.303 109.244 108.800 0.236 0.000 2.137 49 G HA2 0.159 4.125 3.960 0.009 0.000 0.237 49 G HA3 0.159 4.125 3.960 0.009 0.000 0.237 49 G C 0.954 175.890 174.900 0.060 0.000 1.002 49 G CA 0.328 45.464 45.100 0.060 0.000 0.702 49 G HN 1.800 nan 8.290 nan 0.000 0.515 50 G N -1.907 106.969 108.800 0.128 0.000 2.227 50 G HA2 0.252 4.218 3.960 0.009 0.000 0.168 50 G HA3 0.252 4.218 3.960 0.009 0.000 0.168 50 G C 1.438 176.370 174.900 0.053 0.000 1.006 50 G CA 1.156 46.326 45.100 0.117 0.000 0.684 50 G HN 1.891 nan 8.290 nan 0.000 0.489 51 A N -0.137 122.685 122.820 0.003 0.000 1.978 51 A HA 0.343 4.668 4.320 0.009 0.000 0.220 51 A C 1.164 178.692 177.584 -0.094 0.000 1.170 51 A CA 1.396 53.405 52.037 -0.047 0.000 0.636 51 A CB -0.211 18.742 19.000 -0.077 0.000 0.810 51 A HN 0.585 nan 8.150 nan 0.000 0.448 52 I N 0.382 120.842 120.570 -0.183 0.000 2.359 52 I HA 0.382 4.558 4.170 0.009 0.000 0.294 52 I C -0.381 175.675 176.117 -0.103 0.000 0.987 52 I CA -0.660 60.442 61.300 -0.330 0.000 1.225 52 I CB 1.293 38.669 38.000 -1.039 0.000 1.366 52 I HN 0.029 nan 8.210 nan 0.000 0.466 53 K N 3.510 123.865 120.400 -0.075 0.000 2.221 53 K HA 0.307 4.632 4.320 0.009 0.000 0.243 53 K C -0.136 176.321 176.600 -0.238 0.000 0.968 53 K CA -0.920 55.333 56.287 -0.057 0.000 0.846 53 K CB 1.287 33.735 32.500 -0.087 0.000 1.141 53 K HN 0.346 nan 8.250 nan 0.000 0.434 54 N N 2.581 120.899 118.700 -0.637 0.000 2.663 54 N HA 0.039 4.785 4.740 0.009 0.000 0.250 54 N C -1.330 173.935 175.510 -0.409 0.000 1.129 54 N CA 0.098 52.650 53.050 -0.831 0.000 0.995 54 N CB -0.343 37.187 38.487 -1.595 0.000 1.324 54 N HN 0.576 nan 8.380 nan 0.000 0.512 55 D N -0.681 119.586 120.400 -0.221 0.000 2.825 55 D HA 0.288 4.934 4.640 0.009 0.000 0.327 55 D C -0.945 175.330 176.300 -0.042 0.000 1.277 55 D CA -0.535 53.388 54.000 -0.129 0.000 0.950 55 D CB 0.206 40.938 40.800 -0.113 0.000 1.438 55 D HN -0.101 nan 8.370 nan 0.000 0.526 56 D N -0.630 119.756 120.400 -0.022 0.000 2.755 56 D HA 0.267 4.913 4.640 0.009 0.000 0.257 56 D C -0.485 175.793 176.300 -0.037 0.000 1.291 56 D CA -0.022 53.986 54.000 0.014 0.000 0.836 56 D CB 0.114 40.948 40.800 0.056 0.000 1.059 56 D HN 0.397 nan 8.370 nan 0.000 0.486 57 S N -1.173 114.495 115.700 -0.053 0.000 2.548 57 S HA 0.675 5.150 4.470 0.009 0.000 0.286 57 S C 0.418 174.981 174.600 -0.062 0.000 1.098 57 S CA -0.744 57.425 58.200 -0.053 0.000 0.930 57 S CB 2.359 65.537 63.200 -0.037 0.000 1.070 57 S HN -0.050 nan 8.310 nan 0.000 0.480 58 A N 1.515 124.302 122.820 -0.055 0.000 2.345 58 A HA 0.323 4.649 4.320 0.009 0.000 0.225 58 A C 1.429 179.005 177.584 -0.013 0.000 1.243 58 A CA -0.047 51.961 52.037 -0.049 0.000 0.875 58 A CB -0.544 18.419 19.000 -0.062 0.000 0.929 58 A HN 0.921 nan 8.150 nan 0.000 0.502 59 E N 1.051 121.244 120.200 -0.012 0.000 2.110 59 E HA -0.230 4.125 4.350 0.009 0.000 0.193 59 E C 1.344 177.945 176.600 0.001 0.000 0.988 59 E CA 1.304 57.705 56.400 0.001 0.000 0.804 59 E CB -0.141 29.556 29.700 -0.005 0.000 0.745 59 E HN 0.834 nan 8.360 nan 0.000 0.458 60 D N 0.628 121.018 120.400 -0.018 0.000 2.144 60 D HA -0.154 4.491 4.640 0.009 0.000 0.199 60 D C 1.944 178.244 176.300 -0.000 0.000 0.984 60 D CA 0.847 54.831 54.000 -0.027 0.000 0.834 60 D CB -0.618 40.145 40.800 -0.061 0.000 0.955 60 D HN 0.070 nan 8.370 nan 0.000 0.465 61 V N 0.425 120.356 119.914 0.028 0.000 2.358 61 V HA -0.201 3.925 4.120 0.009 0.000 0.246 61 V C 2.771 178.975 176.094 0.182 0.000 1.047 61 V CA 1.815 64.193 62.300 0.129 0.000 1.035 61 V CB -0.720 31.169 31.823 0.110 0.000 0.658 61 V HN 0.203 nan 8.190 nan 0.000 0.452 62 R N 0.281 120.851 120.500 0.116 0.000 2.091 62 R HA -0.191 4.155 4.340 0.009 0.000 0.238 62 R C 1.594 177.931 176.300 0.061 0.000 1.136 62 R CA 2.131 58.296 56.100 0.108 0.000 0.959 62 R CB -0.202 30.143 30.300 0.074 0.000 0.856 62 R HN 0.518 nan 8.270 nan 0.000 0.437 63 D N 0.161 120.579 120.400 0.030 0.000 2.349 63 D HA 0.012 4.658 4.640 0.009 0.000 0.214 63 D C 0.337 176.619 176.300 -0.030 0.000 1.063 63 D CA -0.015 53.984 54.000 -0.002 0.000 0.847 63 D CB 0.215 41.012 40.800 -0.004 0.000 0.933 63 D HN 0.026 nan 8.370 nan 0.000 0.513 64 V N 1.834 121.727 119.914 -0.035 0.000 2.814 64 V HA -0.099 4.027 4.120 0.009 0.000 0.307 64 V C -0.018 175.997 176.094 -0.132 0.000 1.089 64 V CA 0.199 62.448 62.300 -0.084 0.000 1.212 64 V CB 1.019 32.788 31.823 -0.091 0.000 0.912 64 V HN -0.041 nan 8.190 nan 0.000 0.497 65 D N 5.219 125.543 120.400 -0.127 0.000 2.468 65 D HA 0.180 4.825 4.640 0.009 0.000 0.218 65 D C 0.939 177.120 176.300 -0.198 0.000 1.155 65 D CA 0.015 53.938 54.000 -0.128 0.000 0.924 65 D CB 0.443 41.203 40.800 -0.066 0.000 1.029 65 D HN 0.576 nan 8.370 nan 0.000 0.515 66 L N 2.292 123.360 121.223 -0.259 0.000 2.549 66 L HA -0.108 4.237 4.340 0.009 0.000 0.229 66 L C 2.213 178.933 176.870 -0.250 0.000 1.158 66 L CA 0.609 55.244 54.840 -0.342 0.000 0.842 66 L CB -0.379 41.422 42.059 -0.431 0.000 0.952 66 L HN 0.345 nan 8.230 nan 0.000 0.452 67 S N -1.733 113.867 115.700 -0.166 0.000 2.453 67 S HA -0.135 4.341 4.470 0.009 0.000 0.231 67 S C 2.019 176.531 174.600 -0.147 0.000 1.005 67 S CA 1.034 59.166 58.200 -0.113 0.000 0.949 67 S CB -0.616 62.551 63.200 -0.054 0.000 0.774 67 S HN 0.565 nan 8.310 nan 0.000 0.510 68 T N 1.090 115.526 114.554 -0.196 0.000 2.942 68 T HA 0.085 4.441 4.350 0.009 0.000 0.265 68 T C 0.991 175.266 174.700 -0.709 0.000 1.062 68 T CA 0.470 62.396 62.100 -0.289 0.000 1.139 68 T CB -1.337 67.478 68.868 -0.088 0.000 0.883 68 T HN 0.596 nan 8.240 nan 0.000 0.468 69 V N 1.116 120.667 119.914 -0.604 0.000 2.843 69 V HA 0.380 4.506 4.120 0.009 0.000 0.305 69 V C -0.600 175.216 176.094 -0.463 0.000 1.065 69 V CA -0.947 60.949 62.300 -0.674 0.000 1.116 69 V CB -0.140 31.219 31.823 -0.773 0.000 0.968 69 V HN 0.479 nan 8.190 nan 0.000 0.487 70 H N 3.452 122.352 119.070 -0.283 0.000 2.469 70 H HA 0.563 5.125 4.556 0.009 0.000 0.342 70 H C -0.774 174.303 175.328 -0.419 0.000 1.115 70 H CA -0.603 55.318 56.048 -0.212 0.000 1.204 70 H CB 1.288 31.066 29.762 0.026 0.000 1.492 70 H HN 0.683 nan 8.280 nan 0.000 0.499 71 F N 3.503 123.440 119.950 -0.020 0.000 2.462 71 F HA 0.162 4.694 4.527 0.009 0.000 0.360 71 F C 0.041 175.764 175.800 -0.128 0.000 1.134 71 F CA -0.332 57.571 58.000 -0.163 0.000 1.148 71 F CB 0.105 38.957 39.000 -0.246 0.000 1.147 71 F HN 0.170 nan 8.300 nan 0.000 0.550 72 L N 2.552 123.670 121.223 -0.175 0.000 2.334 72 L HA 0.459 4.804 4.340 0.009 0.000 0.275 72 L C 0.098 176.852 176.870 -0.193 0.000 1.036 72 L CA -0.739 53.943 54.840 -0.263 0.000 0.807 72 L CB 1.598 43.283 42.059 -0.624 0.000 1.231 72 L HN 0.393 nan 8.230 nan 0.000 0.438 73 S N 0.815 116.477 115.700 -0.063 0.000 2.457 73 S HA 0.815 5.291 4.470 0.009 0.000 0.289 73 S C 0.313 174.932 174.600 0.031 0.000 1.163 73 S CA -0.067 58.139 58.200 0.010 0.000 1.078 73 S CB 1.450 64.679 63.200 0.049 0.000 0.987 73 S HN 0.974 nan 8.310 nan 0.000 0.482 74 G N 3.936 112.782 108.800 0.077 0.000 2.325 74 G HA2 0.144 4.110 3.960 0.009 0.000 0.285 74 G HA3 0.144 4.110 3.960 0.009 0.000 0.285 74 G C -3.697 171.276 174.900 0.122 0.000 1.303 74 G CA -1.038 44.117 45.100 0.092 0.000 0.970 74 G HN 0.440 nan 8.290 nan 0.000 0.490 75 P HA 0.493 nan 4.420 nan 0.000 0.279 75 P C -0.228 176.997 177.300 -0.125 0.000 1.239 75 P CA -0.408 62.678 63.100 -0.022 0.000 0.789 75 P CB 1.575 33.225 31.700 -0.083 0.000 0.933 76 V N 3.625 123.471 119.914 -0.115 0.000 2.406 76 V HA 0.477 4.603 4.120 0.009 0.000 0.272 76 V C 1.034 176.930 176.094 -0.330 0.000 1.043 76 V CA -0.120 62.055 62.300 -0.209 0.000 0.915 76 V CB 0.845 32.611 31.823 -0.095 0.000 0.988 76 V HN 0.702 nan 8.190 nan 0.000 0.466 77 G N 3.755 112.170 108.800 -0.641 0.000 2.356 77 G HA2 0.536 4.502 3.960 0.009 0.000 0.298 77 G HA3 0.536 4.502 3.960 0.009 0.000 0.298 77 G C -0.836 173.798 174.900 -0.444 0.000 1.145 77 G CA -0.312 44.192 45.100 -0.993 0.000 0.850 77 G HN 0.564 nan 8.290 nan 0.000 0.487 78 V N 2.865 122.693 119.914 -0.144 0.000 2.407 78 V HA 0.260 4.386 4.120 0.009 0.000 0.291 78 V C 0.258 176.546 176.094 0.324 0.000 1.018 78 V CA -1.064 61.312 62.300 0.128 0.000 0.842 78 V CB 1.459 33.338 31.823 0.093 0.000 0.996 78 V HN 0.719 nan 8.190 nan 0.000 0.426 79 K N 3.318 123.954 120.400 0.394 0.000 2.419 79 K HA 0.380 4.705 4.320 0.009 0.000 0.282 79 K C 1.213 177.925 176.600 0.186 0.000 1.056 79 K CA 0.988 57.465 56.287 0.317 0.000 1.035 79 K CB 0.393 32.996 32.500 0.172 0.000 0.921 79 K HN 1.136 nan 8.250 nan 0.000 0.472 80 G N 1.729 110.629 108.800 0.168 0.000 2.176 80 G HA2 -0.270 3.696 3.960 0.009 0.000 0.232 80 G HA3 -0.270 3.696 3.960 0.009 0.000 0.232 80 G C 0.154 175.119 174.900 0.109 0.000 0.986 80 G CA -0.124 45.041 45.100 0.108 0.000 0.643 80 G HN 0.793 nan 8.290 nan 0.000 0.522 81 A N 0.426 123.329 122.820 0.138 0.000 2.454 81 A HA 0.615 4.940 4.320 0.009 0.000 0.260 81 A C 0.371 178.013 177.584 0.097 0.000 1.106 81 A CA 0.623 52.725 52.037 0.109 0.000 0.780 81 A CB 0.188 19.251 19.000 0.105 0.000 1.044 81 A HN 0.539 nan 8.150 nan 0.000 0.498 82 E N 2.880 123.121 120.200 0.068 0.000 2.312 82 E HA 0.424 4.780 4.350 0.009 0.000 0.267 82 E C -2.792 173.826 176.600 0.030 0.000 0.894 82 E CA -2.366 54.067 56.400 0.055 0.000 0.773 82 E CB 1.364 31.092 29.700 0.046 0.000 1.241 82 E HN 0.361 nan 8.360 nan 0.000 0.432 83 P HA -0.045 nan 4.420 nan 0.000 0.264 83 P C 0.599 177.887 177.300 -0.020 0.000 1.183 83 P CA 1.209 64.308 63.100 -0.001 0.000 0.763 83 P CB 0.327 32.045 31.700 0.029 0.000 0.807 84 G N 1.576 110.333 108.800 -0.071 0.000 2.176 84 G HA2 -0.195 3.770 3.960 0.009 0.000 0.253 84 G HA3 -0.195 3.770 3.960 0.009 0.000 0.253 84 G C 0.089 174.975 174.900 -0.024 0.000 0.979 84 G CA -0.197 44.872 45.100 -0.051 0.000 0.641 84 G HN 0.485 nan 8.290 nan 0.000 0.530 85 D N -0.028 120.364 120.400 -0.013 0.000 2.377 85 D HA 0.574 5.219 4.640 0.009 0.000 0.245 85 D C 0.913 177.232 176.300 0.032 0.000 1.196 85 D CA -0.027 53.988 54.000 0.025 0.000 0.962 85 D CB 0.755 41.580 40.800 0.042 0.000 1.127 85 D HN 0.262 nan 8.370 nan 0.000 0.471 86 L N 1.187 122.461 121.223 0.085 0.000 2.307 86 L HA 0.320 4.665 4.340 0.009 0.000 0.284 86 L C -0.421 176.532 176.870 0.138 0.000 1.023 86 L CA -1.035 53.880 54.840 0.125 0.000 0.810 86 L CB 1.359 43.526 42.059 0.180 0.000 1.231 86 L HN 0.108 nan 8.230 nan 0.000 0.423 87 L N 4.745 126.064 121.223 0.159 0.000 2.261 87 L HA 0.350 4.696 4.340 0.009 0.000 0.289 87 L C -0.407 176.535 176.870 0.120 0.000 1.059 87 L CA -0.066 54.867 54.840 0.155 0.000 0.816 87 L CB 1.251 43.418 42.059 0.181 0.000 1.191 87 L HN 0.255 nan 8.230 nan 0.000 0.431 88 V N 6.442 126.370 119.914 0.024 0.000 2.408 88 V HA 0.291 4.417 4.120 0.009 0.000 0.267 88 V C -0.041 175.969 176.094 -0.139 0.000 1.047 88 V CA -0.526 61.662 62.300 -0.186 0.000 0.937 88 V CB 1.096 32.812 31.823 -0.179 0.000 0.999 88 V HN 0.496 nan 8.190 nan 0.000 0.472 89 V N 4.500 124.303 119.914 -0.184 0.000 2.357 89 V HA 0.365 4.491 4.120 0.009 0.000 0.284 89 V C -0.215 175.762 176.094 -0.195 0.000 1.018 89 V CA -0.747 61.495 62.300 -0.098 0.000 0.841 89 V CB 1.535 33.405 31.823 0.078 0.000 0.991 89 V HN 0.761 nan 8.190 nan 0.000 0.437 90 D N 5.112 125.407 120.400 -0.174 0.000 2.316 90 D HA 0.323 4.968 4.640 0.009 0.000 0.245 90 D C -0.085 176.114 176.300 -0.168 0.000 1.171 90 D CA -0.060 53.833 54.000 -0.178 0.000 0.856 90 D CB 2.026 42.730 40.800 -0.160 0.000 1.090 90 D HN 0.389 nan 8.370 nan 0.000 0.476 91 L N 3.825 124.951 121.223 -0.162 0.000 2.363 91 L HA 0.154 4.499 4.340 0.009 0.000 0.286 91 L C 1.658 178.427 176.870 -0.170 0.000 1.106 91 L CA -0.306 54.441 54.840 -0.155 0.000 0.859 91 L CB 0.577 42.545 42.059 -0.153 0.000 1.223 91 L HN 0.282 nan 8.230 nan 0.000 0.446 92 L N 1.501 122.601 121.223 -0.206 0.000 2.209 92 L HA 0.184 4.529 4.340 0.009 0.000 0.207 92 L C 0.370 177.123 176.870 -0.195 0.000 1.094 92 L CA 0.788 55.465 54.840 -0.272 0.000 0.790 92 L CB 0.006 41.751 42.059 -0.522 0.000 0.932 92 L HN 0.628 nan 8.230 nan 0.000 0.447 93 D N -1.673 118.671 120.400 -0.094 0.000 2.694 93 D HA 0.528 5.174 4.640 0.009 0.000 0.260 93 D C -1.449 174.789 176.300 -0.103 0.000 1.250 93 D CA -0.371 53.619 54.000 -0.016 0.000 0.763 93 D CB 2.007 42.923 40.800 0.194 0.000 1.311 93 D HN -0.152 nan 8.370 nan 0.000 0.420 94 I N 0.549 120.860 120.570 -0.432 0.000 2.775 94 I HA 0.746 4.922 4.170 0.009 0.000 0.295 94 I C 0.193 175.579 176.117 -1.218 0.000 1.287 94 I CA -0.607 60.186 61.300 -0.845 0.000 1.029 94 I CB 2.406 40.088 38.000 -0.530 0.000 1.282 94 I HN 0.442 nan 8.210 nan 0.000 0.426 95 G N 2.652 110.291 108.800 -1.936 0.000 2.645 95 G HA2 0.772 4.738 3.960 0.009 0.000 0.292 95 G HA3 0.772 4.738 3.960 0.009 0.000 0.292 95 G C -1.675 172.702 174.900 -0.872 0.000 1.415 95 G CA -0.496 43.877 45.100 -1.213 0.000 0.785 95 G HN 0.771 nan 8.290 nan 0.000 0.483 96 A N -0.219 122.463 122.820 -0.231 0.000 2.304 96 A HA 0.730 5.056 4.320 0.009 0.000 0.271 96 A C 0.623 178.376 177.584 0.282 0.000 1.091 96 A CA -0.384 51.671 52.037 0.031 0.000 0.812 96 A CB 0.392 19.508 19.000 0.193 0.000 1.056 96 A HN 0.668 nan 8.150 nan 0.000 0.489 97 R N 0.545 121.196 120.500 0.252 0.000 2.594 97 R HA 0.092 4.437 4.340 0.009 0.000 0.272 97 R C 0.208 176.629 176.300 0.203 0.000 1.074 97 R CA -0.474 55.783 56.100 0.262 0.000 1.105 97 R CB 0.519 30.912 30.300 0.155 0.000 1.008 97 R HN 0.831 nan 8.270 nan 0.000 0.472 98 D N 1.583 122.080 120.400 0.162 0.000 2.218 98 D HA -0.148 4.497 4.640 0.009 0.000 0.204 98 D C 0.659 177.025 176.300 0.110 0.000 0.976 98 D CA 1.326 55.402 54.000 0.127 0.000 0.853 98 D CB 0.161 41.009 40.800 0.080 0.000 0.939 98 D HN 0.584 nan 8.370 nan 0.000 0.481 99 D N -1.279 119.182 120.400 0.101 0.000 2.328 99 D HA 0.017 4.662 4.640 0.009 0.000 0.221 99 D C 0.094 176.478 176.300 0.140 0.000 1.072 99 D CA -0.017 54.044 54.000 0.101 0.000 0.850 99 D CB 0.121 40.968 40.800 0.078 0.000 0.922 99 D HN -0.130 nan 8.370 nan 0.000 0.516 100 S N 0.142 115.926 115.700 0.140 0.000 2.486 100 S HA 0.256 4.731 4.470 0.009 0.000 0.144 100 S C -0.364 174.260 174.600 0.040 0.000 1.542 100 S CA -0.639 57.631 58.200 0.118 0.000 1.262 100 S CB -0.735 62.481 63.200 0.027 0.000 1.462 100 S HN 0.213 nan 8.310 nan 0.000 0.381 101 L N 4.162 125.470 121.223 0.141 0.000 2.998 101 L HA 0.452 4.797 4.340 0.009 0.000 0.234 101 L C -0.002 176.685 176.870 -0.305 0.000 1.350 101 L CA -0.323 54.569 54.840 0.087 0.000 1.202 101 L CB -0.384 41.733 42.059 0.098 0.000 1.583 101 L HN 0.572 nan 8.230 nan 0.000 0.456 102 W N -0.727 120.194 121.300 -0.632 0.000 3.074 102 W HA 0.783 5.449 4.660 0.009 0.000 0.332 102 W C -0.690 175.477 176.519 -0.587 0.000 1.253 102 W CA -1.102 55.703 57.345 -0.900 0.000 1.180 102 W CB 1.119 30.361 29.460 -0.364 0.000 1.445 102 W HN -0.047 nan 8.180 nan 0.000 0.573 103 G N 0.607 109.238 108.800 -0.282 0.000 2.687 103 G HA2 0.829 4.794 3.960 0.009 0.000 0.291 103 G HA3 0.829 4.794 3.960 0.009 0.000 0.291 103 G C -2.350 172.843 174.900 0.487 0.000 1.420 103 G CA -1.014 44.096 45.100 0.016 0.000 0.796 103 G HN 0.920 nan 8.290 nan 0.000 0.485 104 F N -0.604 119.529 119.950 0.305 0.000 2.578 104 F HA 0.722 5.255 4.527 0.010 0.000 0.311 104 F C -0.848 175.116 175.800 0.273 0.000 1.094 104 F CA -1.355 56.880 58.000 0.391 0.000 0.923 104 F CB 2.063 41.299 39.000 0.393 0.000 1.230 104 F HN 0.519 nan 8.300 nan 0.000 0.450 105 N N 0.974 119.914 118.700 0.401 0.000 2.319 105 N HA 0.778 5.524 4.740 0.009 0.000 0.305 105 N C -1.064 174.562 175.510 0.193 0.000 1.103 105 N CA -0.486 52.681 53.050 0.195 0.000 0.815 105 N CB 2.347 40.988 38.487 0.257 0.000 1.288 105 N HN 1.157 nan 8.380 nan 0.000 0.493 106 G N 1.015 109.845 108.800 0.050 0.000 2.684 106 G HA2 0.552 4.517 3.960 0.009 0.000 0.290 106 G HA3 0.552 4.517 3.960 0.009 0.000 0.290 106 G C -1.680 173.171 174.900 -0.080 0.000 1.425 106 G CA -0.705 44.328 45.100 -0.112 0.000 0.822 106 G HN 0.468 nan 8.290 nan 0.000 0.482 107 F N 0.472 120.342 119.950 -0.133 0.000 2.411 107 F HA 0.499 5.031 4.527 0.009 0.000 0.352 107 F C 0.194 176.012 175.800 0.030 0.000 1.123 107 F CA -1.146 56.808 58.000 -0.076 0.000 1.044 107 F CB 1.275 40.329 39.000 0.090 0.000 1.135 107 F HN 0.203 nan 8.300 nan 0.000 0.461 108 F N 1.137 121.296 119.950 0.348 0.000 2.545 108 F HA 0.059 4.592 4.527 0.010 0.000 0.348 108 F C 1.279 177.242 175.800 0.273 0.000 1.163 108 F CA -0.388 57.762 58.000 0.250 0.000 1.331 108 F CB 0.598 39.727 39.000 0.214 0.000 1.138 108 F HN 0.515 nan 8.300 nan 0.000 0.602 109 S N 2.038 117.987 115.700 0.414 0.000 2.568 109 S HA -0.008 4.468 4.470 0.009 0.000 0.282 109 S C 1.239 176.013 174.600 0.289 0.000 1.338 109 S CA -0.643 57.736 58.200 0.297 0.000 1.045 109 S CB 0.885 64.205 63.200 0.199 0.000 0.873 109 S HN 0.758 nan 8.310 nan 0.000 0.516 110 K N 1.783 122.331 120.400 0.247 0.000 2.152 110 K HA -0.126 4.200 4.320 0.009 0.000 0.206 110 K C 1.726 178.420 176.600 0.156 0.000 1.048 110 K CA 1.416 57.829 56.287 0.209 0.000 0.933 110 K CB -0.089 32.509 32.500 0.163 0.000 0.721 110 K HN 0.620 nan 8.250 nan 0.000 0.447 111 Q N 0.006 119.883 119.800 0.128 0.000 2.364 111 Q HA -0.089 4.257 4.340 0.009 0.000 0.207 111 Q C 0.270 176.310 176.000 0.066 0.000 0.970 111 Q CA 0.889 56.744 55.803 0.087 0.000 0.888 111 Q CB -0.090 28.691 28.738 0.072 0.000 0.951 111 Q HN 0.194 nan 8.270 nan 0.000 0.469 112 N N -1.024 117.721 118.700 0.075 0.000 2.733 112 N HA 0.324 5.069 4.740 0.009 0.000 0.271 112 N C -0.040 175.416 175.510 -0.090 0.000 1.720 112 N CA 0.528 53.570 53.050 -0.013 0.000 0.803 112 N CB 0.497 38.967 38.487 -0.027 0.000 1.208 112 N HN 0.130 nan 8.380 nan 0.000 0.498 113 G N -0.080 108.720 108.800 -0.001 0.000 2.697 113 G HA2 0.109 4.075 3.960 0.009 0.000 0.200 113 G HA3 0.109 4.075 3.960 0.009 0.000 0.200 113 G C 0.809 175.970 174.900 0.436 0.000 1.106 113 G CA 0.316 45.435 45.100 0.033 0.000 0.748 113 G HN 1.264 nan 8.290 nan 0.000 0.503 114 G N -0.322 108.761 108.800 0.472 0.000 2.562 114 G HA2 0.461 4.427 3.960 0.009 0.000 0.250 114 G HA3 0.461 4.427 3.960 0.009 0.000 0.250 114 G C 1.155 176.465 174.900 0.683 0.000 1.269 114 G CA 1.231 46.626 45.100 0.491 0.000 0.919 114 G HN 2.789 nan 8.290 nan 0.000 0.574 115 G N -3.702 105.400 108.800 0.503 0.000 2.320 115 G HA2 0.533 4.498 3.960 0.009 0.000 0.297 115 G HA3 0.533 4.498 3.960 0.009 0.000 0.297 115 G C 0.158 175.284 174.900 0.378 0.000 1.344 115 G CA 0.125 45.515 45.100 0.484 0.000 0.851 115 G HN 1.596 nan 8.290 nan 0.000 0.567 116 F N -0.096 119.974 119.950 0.201 0.000 2.171 116 F HA 0.215 4.748 4.527 0.010 0.000 0.300 116 F C 1.881 177.738 175.800 0.094 0.000 1.090 116 F CA 1.472 59.546 58.000 0.123 0.000 1.293 116 F CB 0.127 39.199 39.000 0.119 0.000 1.013 116 F HN 0.161 nan 8.300 nan 0.000 0.486 117 L N 0.506 121.795 121.223 0.110 0.000 3.141 117 L HA 0.154 4.499 4.340 0.009 0.000 0.267 117 L C 1.061 178.001 176.870 0.117 0.000 1.281 117 L CA -0.011 54.781 54.840 -0.080 0.000 1.037 117 L CB -0.324 41.432 42.059 -0.506 0.000 1.407 117 L HN 0.039 nan 8.230 nan 0.000 0.566 118 D N -0.455 120.055 120.400 0.183 0.000 2.263 118 D HA -0.229 4.417 4.640 0.009 0.000 0.208 118 D C 1.433 177.795 176.300 0.103 0.000 0.971 118 D CA 1.043 55.173 54.000 0.217 0.000 0.867 118 D CB 0.168 41.117 40.800 0.248 0.000 0.929 118 D HN 0.204 nan 8.370 nan 0.000 0.492 119 E N -0.168 120.033 120.200 0.001 0.000 2.347 119 E HA -0.104 4.252 4.350 0.009 0.000 0.196 119 E C 1.521 177.918 176.600 -0.339 0.000 1.008 119 E CA 0.684 56.986 56.400 -0.163 0.000 0.852 119 E CB -0.213 29.335 29.700 -0.254 0.000 0.783 119 E HN 0.681 nan 8.360 nan 0.000 0.505 120 H N -1.772 117.176 119.070 -0.203 0.000 2.604 120 H HA 0.158 4.720 4.556 0.010 0.000 0.273 120 H C 0.031 174.901 175.328 -0.764 0.000 0.971 120 H CA 0.285 56.043 56.048 -0.483 0.000 1.249 120 H CB 0.559 29.962 29.762 -0.599 0.000 1.449 120 H HN 0.021 nan 8.280 nan 0.000 0.512 121 F N 1.865 121.857 119.950 0.070 0.000 2.710 121 F HA 0.270 4.803 4.527 0.010 0.000 0.345 121 F C -1.956 173.974 175.800 0.218 0.000 1.362 121 F CA -1.743 56.347 58.000 0.150 0.000 1.175 121 F CB 1.591 40.667 39.000 0.128 0.000 1.561 121 F HN -0.053 nan 8.300 nan 0.000 0.593 122 P HA 0.018 nan 4.420 nan 0.000 0.240 122 P C 0.168 177.624 177.300 0.260 0.000 1.190 122 P CA 0.821 64.058 63.100 0.228 0.000 0.781 122 P CB 0.912 32.684 31.700 0.121 0.000 0.931 123 L N 0.260 121.656 121.223 0.287 0.000 2.334 123 L HA 0.496 4.842 4.340 0.009 0.000 0.277 123 L C 0.762 177.814 176.870 0.304 0.000 1.075 123 L CA -1.292 53.698 54.840 0.250 0.000 0.804 123 L CB 1.021 43.199 42.059 0.198 0.000 1.174 123 L HN -0.129 nan 8.230 nan 0.000 0.438 124 A N 3.807 126.764 122.820 0.229 0.000 2.511 124 A HA 0.359 4.685 4.320 0.009 0.000 0.242 124 A C -0.158 177.459 177.584 0.055 0.000 1.069 124 A CA 0.180 52.330 52.037 0.189 0.000 0.763 124 A CB 0.254 19.352 19.000 0.165 0.000 1.001 124 A HN 0.808 nan 8.150 nan 0.000 0.498 125 Q N 0.348 120.069 119.800 -0.131 0.000 2.615 125 Q HA 0.696 5.042 4.340 0.009 0.000 0.298 125 Q C -1.117 174.620 176.000 -0.439 0.000 1.023 125 Q CA -0.982 54.591 55.803 -0.384 0.000 0.768 125 Q CB 2.469 30.788 28.738 -0.698 0.000 1.500 125 Q HN 0.722 nan 8.270 nan 0.000 0.441 126 K N 0.617 120.768 120.400 -0.415 0.000 2.543 126 K HA 0.408 4.734 4.320 0.009 0.000 0.255 126 K C -1.766 174.663 176.600 -0.286 0.000 0.934 126 K CA -0.270 55.865 56.287 -0.253 0.000 0.810 126 K CB 1.957 34.387 32.500 -0.117 0.000 1.315 126 K HN 0.747 nan 8.250 nan 0.000 0.433 127 S N 4.095 119.765 115.700 -0.050 0.000 2.500 127 S HA 0.612 5.087 4.470 0.009 0.000 0.301 127 S C -0.440 174.318 174.600 0.265 0.000 1.092 127 S CA -0.980 57.266 58.200 0.078 0.000 1.030 127 S CB 1.149 64.413 63.200 0.108 0.000 1.031 127 S HN 0.409 nan 8.310 nan 0.000 0.483 128 I N 2.070 122.789 120.570 0.248 0.000 2.412 128 I HA 0.446 4.622 4.170 0.009 0.000 0.296 128 I C -1.168 174.869 176.117 -0.134 0.000 0.987 128 I CA -0.713 60.703 61.300 0.194 0.000 1.180 128 I CB 1.375 39.451 38.000 0.128 0.000 1.340 128 I HN 0.834 nan 8.210 nan 0.000 0.455 129 W N 4.222 125.574 121.300 0.086 0.000 2.656 129 W HA 0.412 5.077 4.660 0.008 0.000 0.327 129 W C -0.233 176.104 176.519 -0.304 0.000 1.041 129 W CA -0.520 56.790 57.345 -0.059 0.000 1.229 129 W CB 1.145 30.608 29.460 0.004 0.000 1.397 129 W HN 0.303 nan 8.180 nan 0.000 0.479 130 D N 2.467 122.807 120.400 -0.099 0.000 2.175 130 D HA 0.322 4.967 4.640 0.009 0.000 0.248 130 D C -0.809 175.303 176.300 -0.314 0.000 1.047 130 D CA -0.366 53.450 54.000 -0.306 0.000 0.883 130 D CB 1.400 42.106 40.800 -0.156 0.000 1.180 130 D HN 0.127 nan 8.370 nan 0.000 0.438 131 F N 1.311 121.060 119.950 -0.336 0.000 2.405 131 F HA 0.218 4.750 4.527 0.009 0.000 0.355 131 F C 1.080 176.664 175.800 -0.359 0.000 1.121 131 F CA -0.718 57.025 58.000 -0.429 0.000 1.112 131 F CB 1.070 39.766 39.000 -0.505 0.000 1.126 131 F HN 0.140 nan 8.300 nan 0.000 0.481 132 H N 3.557 122.762 119.070 0.225 0.000 2.539 132 H HA 0.273 4.834 4.556 0.008 0.000 0.247 132 H C 0.831 176.348 175.328 0.315 0.000 1.363 132 H CA 0.133 56.318 56.048 0.229 0.000 1.371 132 H CB 0.749 30.622 29.762 0.186 0.000 1.438 132 H HN 0.963 nan 8.280 nan 0.000 0.523 133 G N 2.230 111.226 108.800 0.326 0.000 2.620 133 G HA2 -0.416 3.550 3.960 0.009 0.000 0.315 133 G HA3 -0.416 3.550 3.960 0.009 0.000 0.315 133 G C 1.126 176.193 174.900 0.278 0.000 1.179 133 G CA 0.834 46.105 45.100 0.286 0.000 0.971 133 G HN 0.526 nan 8.290 nan 0.000 0.544 134 M N 0.414 120.102 119.600 0.147 0.000 2.558 134 M HA 0.363 4.849 4.480 0.009 0.000 0.255 134 M C 0.252 176.482 176.300 -0.117 0.000 1.113 134 M CA 0.492 55.708 55.300 -0.139 0.000 1.097 134 M CB 0.157 32.455 32.600 -0.504 0.000 1.426 134 M HN 0.174 nan 8.290 nan 0.000 0.488 135 F N -0.964 119.193 119.950 0.345 0.000 2.483 135 F HA 0.548 5.079 4.527 0.006 0.000 0.329 135 F C 0.482 176.448 175.800 0.276 0.000 1.064 135 F CA -0.730 57.447 58.000 0.295 0.000 0.986 135 F CB 1.536 40.649 39.000 0.189 0.000 1.218 135 F HN -0.335 nan 8.300 nan 0.000 0.484 136 T N 0.996 115.735 114.554 0.309 0.000 2.864 136 T HA 0.670 5.026 4.350 0.009 0.000 0.299 136 T C -1.579 173.183 174.700 0.103 0.000 1.166 136 T CA -0.757 61.446 62.100 0.172 0.000 1.007 136 T CB 1.390 70.274 68.868 0.026 0.000 1.219 136 T HN 0.798 nan 8.240 nan 0.000 0.506 137 K N 0.018 120.565 120.400 0.245 0.000 2.607 137 K HA 0.687 5.013 4.320 0.009 0.000 0.287 137 K C -1.675 174.859 176.600 -0.111 0.000 0.996 137 K CA -0.972 55.382 56.287 0.111 0.000 0.876 137 K CB 1.413 33.917 32.500 0.006 0.000 1.496 137 K HN 0.507 nan 8.250 nan 0.000 0.415 138 S N -0.150 115.258 115.700 -0.486 0.000 2.538 138 S HA 0.286 4.762 4.470 0.009 0.000 0.288 138 S C 0.553 174.882 174.600 -0.453 0.000 1.108 138 S CA -0.816 56.938 58.200 -0.745 0.000 0.971 138 S CB 1.475 63.716 63.200 -1.598 0.000 1.041 138 S HN 0.784 nan 8.310 nan 0.000 0.483 139 R N 2.858 123.080 120.500 -0.464 0.000 2.241 139 R HA -0.024 4.322 4.340 0.009 0.000 0.224 139 R C 0.636 176.704 176.300 -0.386 0.000 1.101 139 R CA 1.688 57.546 56.100 -0.404 0.000 0.995 139 R CB -0.682 29.348 30.300 -0.450 0.000 0.870 139 R HN 0.779 nan 8.270 nan 0.000 0.463 140 H N 0.144 119.089 119.070 -0.210 0.000 2.563 140 H HA 0.319 4.880 4.556 0.010 0.000 0.264 140 H C 0.116 175.405 175.328 -0.065 0.000 0.957 140 H CA 0.170 56.137 56.048 -0.136 0.000 1.173 140 H CB 0.547 30.214 29.762 -0.158 0.000 1.420 140 H HN 0.093 nan 8.280 nan 0.000 0.551 141 I N 2.124 122.684 120.570 -0.017 0.000 2.563 141 I HA 0.261 4.437 4.170 0.009 0.000 0.276 141 I C -2.679 173.535 176.117 0.161 0.000 1.074 141 I CA -2.157 59.215 61.300 0.121 0.000 1.124 141 I CB 1.788 39.837 38.000 0.081 0.000 1.225 141 I HN -0.158 nan 8.210 nan 0.000 0.482 142 P HA 0.241 nan 4.420 nan 0.000 0.272 142 P C 0.967 178.482 177.300 0.358 0.000 1.223 142 P CA 0.408 63.626 63.100 0.196 0.000 0.784 142 P CB 0.910 32.682 31.700 0.120 0.000 0.923 143 G N -0.124 108.853 108.800 0.296 0.000 2.176 143 G HA2 -0.173 3.792 3.960 0.009 0.000 0.253 143 G HA3 -0.173 3.792 3.960 0.009 0.000 0.253 143 G C -0.156 174.960 174.900 0.361 0.000 0.979 143 G CA -0.106 45.255 45.100 0.436 0.000 0.641 143 G HN 0.563 nan 8.290 nan 0.000 0.530 144 V N 1.457 121.514 119.914 0.237 0.000 2.540 144 V HA 0.675 4.801 4.120 0.009 0.000 0.302 144 V C -0.436 175.739 176.094 0.136 0.000 1.035 144 V CA -0.959 61.417 62.300 0.127 0.000 0.873 144 V CB 1.831 33.726 31.823 0.121 0.000 0.992 144 V HN 0.348 nan 8.190 nan 0.000 0.428 145 N N 4.605 123.383 118.700 0.131 0.000 2.369 145 N HA 0.658 5.403 4.740 0.009 0.000 0.287 145 N C -1.461 174.213 175.510 0.274 0.000 1.067 145 N CA -0.230 52.891 53.050 0.117 0.000 0.888 145 N CB 2.965 41.480 38.487 0.047 0.000 1.616 145 N HN 0.612 nan 8.380 nan 0.000 0.482 146 F N -0.850 119.273 119.950 0.289 0.000 2.668 146 F HA 0.757 5.289 4.527 0.009 0.000 0.309 146 F C -0.747 175.350 175.800 0.495 0.000 1.117 146 F CA -1.352 56.866 58.000 0.362 0.000 0.951 146 F CB 0.642 39.749 39.000 0.178 0.000 1.323 146 F HN 0.370 nan 8.300 nan 0.000 0.451 147 A N 1.294 124.506 122.820 0.655 0.000 2.450 147 A HA 0.595 4.921 4.320 0.009 0.000 0.255 147 A C 0.481 178.207 177.584 0.237 0.000 1.096 147 A CA 0.119 52.224 52.037 0.114 0.000 0.778 147 A CB -0.350 18.560 19.000 -0.149 0.000 1.031 147 A HN 1.448 nan 8.150 nan 0.000 0.494 148 G N 0.466 109.288 108.800 0.037 0.000 2.415 148 G HA2 0.464 4.429 3.960 0.009 0.000 0.269 148 G HA3 0.464 4.429 3.960 0.009 0.000 0.269 148 G C -0.425 174.313 174.900 -0.269 0.000 1.209 148 G CA -0.381 44.658 45.100 -0.100 0.000 0.835 148 G HN 0.829 nan 8.290 nan 0.000 0.534 149 L N 3.940 125.076 121.223 -0.145 0.000 2.353 149 L HA 0.435 4.781 4.340 0.009 0.000 0.269 149 L C 0.116 176.920 176.870 -0.110 0.000 1.085 149 L CA -0.756 53.994 54.840 -0.150 0.000 0.938 149 L CB -0.119 41.881 42.059 -0.099 0.000 1.312 149 L HN 0.359 nan 8.230 nan 0.000 0.429 150 I N 5.944 126.327 120.570 -0.311 0.000 2.416 150 I HA 0.270 4.446 4.170 0.009 0.000 0.288 150 I C -0.082 175.906 176.117 -0.215 0.000 1.051 150 I CA -0.186 60.872 61.300 -0.403 0.000 1.375 150 I CB 0.128 37.741 38.000 -0.644 0.000 1.407 150 I HN 0.619 nan 8.210 nan 0.000 0.516 151 H N 6.394 125.273 119.070 -0.319 0.000 3.046 151 H HA 0.482 5.043 4.556 0.009 0.000 0.361 151 H C -3.211 171.914 175.328 -0.339 0.000 1.235 151 H CA -2.755 53.114 56.048 -0.300 0.000 1.146 151 H CB 1.738 31.344 29.762 -0.260 0.000 1.859 151 H HN 0.192 nan 8.280 nan 0.000 0.548 152 P HA 0.127 nan 4.420 nan 0.000 0.287 152 P C 0.974 178.048 177.300 -0.376 0.000 1.281 152 P CA 0.084 62.967 63.100 -0.361 0.000 0.781 152 P CB 1.232 32.798 31.700 -0.223 0.000 0.903 153 G N 3.466 111.861 108.800 -0.675 0.000 2.443 153 G HA2 -0.051 3.915 3.960 0.009 0.000 0.219 153 G HA3 -0.051 3.915 3.960 0.009 0.000 0.219 153 G C 0.205 174.925 174.900 -0.300 0.000 1.131 153 G CA 0.320 45.078 45.100 -0.569 0.000 0.775 153 G HN 0.490 nan 8.290 nan 0.000 0.547 154 L N -0.050 121.003 121.223 -0.283 0.000 2.439 154 L HA 0.775 5.121 4.340 0.009 0.000 0.270 154 L C -1.648 175.152 176.870 -0.115 0.000 0.972 154 L CA -0.860 53.864 54.840 -0.193 0.000 0.836 154 L CB 2.121 44.020 42.059 -0.267 0.000 1.255 154 L HN 0.082 nan 8.230 nan 0.000 0.404 155 I N 3.919 124.445 120.570 -0.074 0.000 2.787 155 I HA 0.846 5.021 4.170 0.009 0.000 0.294 155 I C -0.864 175.109 176.117 -0.240 0.000 1.365 155 I CA 0.035 61.286 61.300 -0.082 0.000 1.029 155 I CB 2.207 40.189 38.000 -0.031 0.000 1.313 155 I HN 0.674 nan 8.210 nan 0.000 0.431 156 G N 4.639 113.180 108.800 -0.430 0.000 2.313 156 G HA2 0.382 4.348 3.960 0.009 0.000 0.296 156 G HA3 0.382 4.348 3.960 0.009 0.000 0.296 156 G C -1.907 172.769 174.900 -0.373 0.000 1.356 156 G CA -0.519 44.127 45.100 -0.757 0.000 0.833 156 G HN 0.745 nan 8.290 nan 0.000 0.552 157 C N -0.363 118.778 119.300 -0.265 0.000 2.401 157 C HA 0.740 5.206 4.460 0.009 0.000 0.356 157 C C 0.880 175.976 174.990 0.176 0.000 1.192 157 C CA -0.638 58.400 59.018 0.034 0.000 2.028 157 C CB 0.701 28.481 27.740 0.067 0.000 2.344 157 C HN 0.693 nan 8.230 nan 0.000 0.525 158 L N 4.193 125.566 121.223 0.250 0.000 2.490 158 L HA 0.207 4.553 4.340 0.009 0.000 0.274 158 L C -1.734 175.177 176.870 0.069 0.000 1.201 158 L CA -0.762 54.222 54.840 0.240 0.000 0.869 158 L CB 0.157 42.335 42.059 0.199 0.000 1.123 158 L HN 0.448 nan 8.230 nan 0.000 0.484 159 P HA 0.084 nan 4.420 nan 0.000 0.274 159 P C -1.254 175.845 177.300 -0.335 0.000 1.231 159 P CA -0.584 62.185 63.100 -0.551 0.000 0.790 159 P CB 0.657 31.723 31.700 -1.056 0.000 0.951 160 D N 1.919 122.122 120.400 -0.329 0.000 2.383 160 D HA 0.133 4.779 4.640 0.009 0.000 0.248 160 D C -1.662 174.451 176.300 -0.311 0.000 1.170 160 D CA -2.004 51.875 54.000 -0.202 0.000 0.977 160 D CB -0.869 39.889 40.800 -0.070 0.000 1.120 160 D HN 0.125 nan 8.370 nan 0.000 0.481 161 P HA -0.226 nan 4.420 nan 0.000 0.216 161 P C 1.002 178.152 177.300 -0.250 0.000 1.157 161 P CA 1.706 64.669 63.100 -0.229 0.000 0.880 161 P CB 0.135 31.756 31.700 -0.131 0.000 0.791 162 K N -0.899 119.376 120.400 -0.208 0.000 2.009 162 K HA -0.112 4.214 4.320 0.009 0.000 0.210 162 K C 2.430 178.847 176.600 -0.306 0.000 1.049 162 K CA 1.371 57.542 56.287 -0.194 0.000 0.929 162 K CB -0.536 31.887 32.500 -0.129 0.000 0.714 162 K HN 0.069 nan 8.250 nan 0.000 0.440 163 M N 0.703 120.032 119.600 -0.452 0.000 2.082 163 M HA -0.194 4.292 4.480 0.009 0.000 0.258 163 M C 2.423 178.030 176.300 -1.154 0.000 1.069 163 M CA 1.355 56.186 55.300 -0.782 0.000 1.102 163 M CB -0.693 31.298 32.600 -1.015 0.000 1.336 163 M HN 0.175 nan 8.290 nan 0.000 0.404 164 L N 0.618 121.259 121.223 -0.970 0.000 2.046 164 L HA -0.094 4.251 4.340 0.009 0.000 0.208 164 L C 2.470 179.134 176.870 -0.344 0.000 1.077 164 L CA 2.190 56.580 54.840 -0.749 0.000 0.747 164 L CB -0.941 40.804 42.059 -0.524 0.000 0.896 164 L HN 0.234 nan 8.230 nan 0.000 0.432 165 A N -1.238 121.418 122.820 -0.273 0.000 1.877 165 A HA -0.198 4.127 4.320 0.009 0.000 0.216 165 A C 2.363 179.906 177.584 -0.068 0.000 1.186 165 A CA 2.054 54.014 52.037 -0.127 0.000 0.620 165 A CB -1.030 17.905 19.000 -0.110 0.000 0.822 165 A HN 0.556 nan 8.150 nan 0.000 0.443 166 S N -0.931 114.706 115.700 -0.104 0.000 2.359 166 S HA -0.198 4.278 4.470 0.009 0.000 0.224 166 S C 1.651 176.342 174.600 0.150 0.000 1.035 166 S CA 1.391 59.595 58.200 0.007 0.000 1.018 166 S CB -0.510 62.692 63.200 0.003 0.000 0.876 166 S HN 0.762 nan 8.310 nan 0.000 0.448 167 W N 2.636 123.896 121.300 -0.067 0.000 2.332 167 W HA -0.041 4.624 4.660 0.009 0.000 0.321 167 W C 2.184 178.693 176.519 -0.016 0.000 1.219 167 W CA 0.434 57.748 57.345 -0.052 0.000 1.277 167 W CB -1.699 27.712 29.460 -0.081 0.000 1.161 167 W HN 0.292 nan 8.180 nan 0.000 0.476 168 N N 0.156 118.989 118.700 0.222 0.000 2.104 168 N HA -0.196 4.550 4.740 0.009 0.000 0.190 168 N C 1.645 177.214 175.510 0.099 0.000 1.024 168 N CA 1.792 54.926 53.050 0.139 0.000 0.853 168 N CB -0.932 37.615 38.487 0.099 0.000 1.008 168 N HN 0.381 nan 8.380 nan 0.000 0.424 169 E N 1.211 121.458 120.200 0.079 0.000 2.038 169 E HA -0.216 4.139 4.350 0.009 0.000 0.195 169 E C 2.079 178.717 176.600 0.063 0.000 1.000 169 E CA 1.187 57.623 56.400 0.059 0.000 0.803 169 E CB 0.035 29.760 29.700 0.042 0.000 0.750 169 E HN 0.435 nan 8.360 nan 0.000 0.448 170 R N 0.206 120.752 120.500 0.077 0.000 2.115 170 R HA -0.108 4.238 4.340 0.009 0.000 0.230 170 R C 1.832 178.169 176.300 0.062 0.000 1.111 170 R CA 1.652 57.792 56.100 0.066 0.000 0.976 170 R CB -0.291 30.052 30.300 0.071 0.000 0.870 170 R HN 0.195 nan 8.270 nan 0.000 0.445 171 E N 0.829 121.073 120.200 0.074 0.000 2.076 171 E HA -0.088 4.268 4.350 0.009 0.000 0.190 171 E C 2.030 178.668 176.600 0.063 0.000 0.979 171 E CA 1.717 58.157 56.400 0.065 0.000 0.807 171 E CB 0.085 29.830 29.700 0.075 0.000 0.761 171 E HN 0.595 nan 8.360 nan 0.000 0.454 172 T N -1.359 113.235 114.554 0.066 0.000 2.821 172 T HA -0.084 4.271 4.350 0.009 0.000 0.267 172 T C 2.120 176.849 174.700 0.048 0.000 1.046 172 T CA 1.015 63.149 62.100 0.057 0.000 1.139 172 T CB -0.756 68.145 68.868 0.056 0.000 0.871 172 T HN 0.193 nan 8.240 nan 0.000 0.454 173 G N 1.593 110.421 108.800 0.047 0.000 2.469 173 G HA2 -0.148 3.817 3.960 0.009 0.000 0.219 173 G HA3 -0.148 3.817 3.960 0.009 0.000 0.219 173 G C 1.459 176.382 174.900 0.039 0.000 1.150 173 G CA 1.077 46.201 45.100 0.040 0.000 0.763 173 G HN 0.506 nan 8.290 nan 0.000 0.561 174 L N 0.481 121.729 121.223 0.042 0.000 2.109 174 L HA 0.194 4.540 4.340 0.009 0.000 0.207 174 L C 2.643 179.538 176.870 0.042 0.000 1.086 174 L CA 1.114 55.978 54.840 0.041 0.000 0.760 174 L CB -0.250 41.834 42.059 0.041 0.000 0.910 174 L HN 0.257 nan 8.230 nan 0.000 0.437 175 I N -0.110 120.487 120.570 0.045 0.000 2.264 175 I HA -0.305 3.870 4.170 0.009 0.000 0.248 175 I C 2.608 178.748 176.117 0.039 0.000 1.111 175 I CA 1.160 62.486 61.300 0.044 0.000 1.382 175 I CB -0.723 37.306 38.000 0.047 0.000 1.060 175 I HN 0.356 nan 8.210 nan 0.000 0.418 176 A N 0.829 123.671 122.820 0.037 0.000 1.978 176 A HA -0.257 4.068 4.320 0.009 0.000 0.220 176 A C 2.408 180.010 177.584 0.030 0.000 1.170 176 A CA 2.429 54.485 52.037 0.032 0.000 0.636 176 A CB -1.218 17.801 19.000 0.030 0.000 0.810 176 A HN 0.560 nan 8.150 nan 0.000 0.448 177 T N -3.936 110.637 114.554 0.032 0.000 3.035 177 T HA 0.022 4.377 4.350 0.009 0.000 0.268 177 T C 0.388 175.106 174.700 0.030 0.000 1.109 177 T CA 1.280 63.398 62.100 0.030 0.000 1.119 177 T CB -0.001 68.886 68.868 0.031 0.000 0.900 177 T HN 0.292 nan 8.240 nan 0.000 0.503 178 D N 0.735 121.155 120.400 0.033 0.000 3.036 178 D HA 0.267 4.912 4.640 0.009 0.000 0.244 178 D C -2.628 173.693 176.300 0.035 0.000 1.337 178 D CA -1.421 52.599 54.000 0.033 0.000 0.829 178 D CB 1.228 42.049 40.800 0.036 0.000 1.478 178 D HN 0.026 nan 8.370 nan 0.000 0.570 179 P HA 0.107 nan 4.420 nan 0.000 0.229 179 P C 0.381 177.701 177.300 0.032 0.000 1.160 179 P CA 0.595 63.714 63.100 0.033 0.000 0.777 179 P CB 0.527 32.244 31.700 0.029 0.000 0.814 180 D N -1.499 118.919 120.400 0.031 0.000 2.340 180 D HA 0.044 4.690 4.640 0.009 0.000 0.217 180 D C 0.660 176.981 176.300 0.034 0.000 1.081 180 D CA -0.010 54.008 54.000 0.030 0.000 0.842 180 D CB -0.329 40.486 40.800 0.025 0.000 0.934 180 D HN 0.044 nan 8.370 nan 0.000 0.511 181 R N 1.162 121.685 120.500 0.038 0.000 2.522 181 R HA 0.188 4.533 4.340 0.009 0.000 0.284 181 R C -0.380 175.950 176.300 0.051 0.000 1.032 181 R CA 0.247 56.373 56.100 0.044 0.000 1.049 181 R CB 0.244 30.573 30.300 0.048 0.000 0.956 181 R HN -0.010 nan 8.270 nan 0.000 0.422 182 I N 7.614 128.215 120.570 0.053 0.000 2.382 182 I HA 0.300 4.476 4.170 0.009 0.000 0.285 182 I C -1.910 174.254 176.117 0.078 0.000 1.007 182 I CA -2.325 59.013 61.300 0.063 0.000 1.142 182 I CB 1.701 39.734 38.000 0.055 0.000 1.289 182 I HN 0.524 nan 8.210 nan 0.000 0.453 183 P HA 0.272 nan 4.420 nan 0.000 0.276 183 P C 0.279 177.635 177.300 0.094 0.000 1.252 183 P CA -0.318 62.847 63.100 0.108 0.000 0.802 183 P CB 0.594 32.390 31.700 0.160 0.000 1.035 184 G N 0.095 108.948 108.800 0.089 0.000 2.636 184 G HA2 0.147 4.113 3.960 0.009 0.000 0.246 184 G HA3 0.147 4.113 3.960 0.009 0.000 0.246 184 G C 0.750 175.701 174.900 0.086 0.000 1.216 184 G CA -0.525 44.622 45.100 0.078 0.000 0.854 184 G HN 0.473 nan 8.290 nan 0.000 0.572 185 L N 0.226 121.492 121.223 0.072 0.000 2.270 185 L HA 0.323 4.668 4.340 0.009 0.000 0.210 185 L C 1.462 178.374 176.870 0.070 0.000 1.104 185 L CA 1.036 55.916 54.840 0.067 0.000 0.804 185 L CB -0.388 41.704 42.059 0.056 0.000 0.937 185 L HN 0.645 nan 8.230 nan 0.000 0.450 186 A N -0.940 121.925 122.820 0.074 0.000 2.588 186 A HA 0.601 4.927 4.320 0.009 0.000 0.290 186 A C -1.387 176.248 177.584 0.085 0.000 1.136 186 A CA -0.693 51.391 52.037 0.079 0.000 0.681 186 A CB 1.170 20.209 19.000 0.066 0.000 1.282 186 A HN 0.031 nan 8.150 nan 0.000 0.421 187 N N 1.595 120.350 118.700 0.091 0.000 2.399 187 N HA 0.523 5.269 4.740 0.009 0.000 0.280 187 N C -2.889 172.672 175.510 0.084 0.000 1.008 187 N CA -0.898 52.202 53.050 0.084 0.000 0.894 187 N CB 2.166 40.706 38.487 0.090 0.000 1.273 187 N HN 0.499 nan 8.380 nan 0.000 0.486 188 P HA 0.380 nan 4.420 nan 0.000 0.276 188 P C -2.686 174.664 177.300 0.084 0.000 1.261 188 P CA -1.282 61.865 63.100 0.078 0.000 0.800 188 P CB -0.275 31.463 31.700 0.062 0.000 1.066 189 P HA 0.077 nan 4.420 nan 0.000 0.265 189 P C -0.149 177.195 177.300 0.074 0.000 1.187 189 P CA 0.668 63.828 63.100 0.100 0.000 0.766 189 P CB 0.097 31.862 31.700 0.108 0.000 0.820 190 N N 1.394 120.136 118.700 0.070 0.000 2.599 190 N HA 0.304 5.050 4.740 0.009 0.000 0.283 190 N C 0.080 175.621 175.510 0.052 0.000 1.160 190 N CA -0.441 52.639 53.050 0.050 0.000 0.869 190 N CB 1.144 39.653 38.487 0.037 0.000 1.448 190 N HN 0.195 nan 8.380 nan 0.000 0.535 191 A N 2.265 125.111 122.820 0.044 0.000 2.067 191 A HA 0.008 4.334 4.320 0.009 0.000 0.217 191 A C 1.701 179.303 177.584 0.030 0.000 1.156 191 A CA 1.560 53.622 52.037 0.042 0.000 0.683 191 A CB -0.441 18.578 19.000 0.031 0.000 0.808 191 A HN 0.663 nan 8.150 nan 0.000 0.455 192 T N 0.647 115.211 114.554 0.017 0.000 2.635 192 T HA -0.158 4.198 4.350 0.009 0.000 0.267 192 T C 1.741 176.437 174.700 -0.007 0.000 1.040 192 T CA 2.215 64.312 62.100 -0.005 0.000 1.156 192 T CB -0.511 68.352 68.868 -0.008 0.000 0.863 192 T HN 0.741 nan 8.240 nan 0.000 0.430 193 T N -0.774 113.802 114.554 0.037 0.000 3.176 193 T HA 0.663 5.019 4.350 0.009 0.000 0.263 193 T C 0.348 175.192 174.700 0.240 0.000 1.021 193 T CA -0.230 61.934 62.100 0.107 0.000 0.905 193 T CB 0.075 69.004 68.868 0.101 0.000 1.057 193 T HN 0.352 nan 8.240 nan 0.000 0.558 194 A N 2.124 125.050 122.820 0.177 0.000 2.409 194 A HA 0.451 4.776 4.320 0.009 0.000 0.267 194 A C -0.229 177.574 177.584 0.365 0.000 1.127 194 A CA -0.348 51.819 52.037 0.216 0.000 0.795 194 A CB -0.101 18.977 19.000 0.131 0.000 1.061 194 A HN 0.577 nan 8.150 nan 0.000 0.502 195 H N 4.028 123.268 119.070 0.283 0.000 2.581 195 H HA 0.423 4.985 4.556 0.009 0.000 0.308 195 H C -0.255 175.170 175.328 0.162 0.000 1.040 195 H CA -1.357 54.859 56.048 0.279 0.000 1.231 195 H CB 0.957 30.840 29.762 0.202 0.000 1.396 195 H HN 0.524 nan 8.280 nan 0.000 0.467 196 M N 4.380 124.258 119.600 0.463 0.000 2.655 196 M HA 0.206 4.691 4.480 0.009 0.000 0.311 196 M C 1.271 177.675 176.300 0.173 0.000 1.229 196 M CA 0.409 55.836 55.300 0.212 0.000 0.972 196 M CB -0.581 32.071 32.600 0.087 0.000 1.366 196 M HN 0.896 nan 8.290 nan 0.000 0.500 197 G N 1.962 110.932 108.800 0.283 0.000 2.536 197 G HA2 -0.318 3.647 3.960 0.009 0.000 0.280 197 G HA3 -0.318 3.647 3.960 0.009 0.000 0.280 197 G C 0.319 175.338 174.900 0.199 0.000 1.152 197 G CA 0.086 45.287 45.100 0.168 0.000 0.970 197 G HN 0.515 nan 8.290 nan 0.000 0.549 198 Q N 0.495 120.353 119.800 0.097 0.000 2.322 198 Q HA 0.380 4.725 4.340 0.009 0.000 0.203 198 Q C 1.129 177.161 176.000 0.054 0.000 0.923 198 Q CA -0.172 55.677 55.803 0.077 0.000 0.949 198 Q CB 0.179 28.952 28.738 0.059 0.000 1.039 198 Q HN 0.519 nan 8.270 nan 0.000 0.496 199 M N 1.120 120.749 119.600 0.049 0.000 2.228 199 M HA 0.068 4.553 4.480 0.009 0.000 0.351 199 M C -0.201 176.112 176.300 0.021 0.000 1.233 199 M CA 0.655 55.967 55.300 0.020 0.000 1.129 199 M CB 0.649 33.244 32.600 -0.009 0.000 1.604 199 M HN 0.011 nan 8.290 nan 0.000 0.457 200 Q N 1.045 120.852 119.800 0.012 0.000 2.365 200 Q HA 0.630 4.976 4.340 0.009 0.000 0.269 200 Q C 0.196 176.197 176.000 0.002 0.000 1.061 200 Q CA 0.594 56.403 55.803 0.010 0.000 0.816 200 Q CB 2.211 30.957 28.738 0.013 0.000 1.325 200 Q HN 0.892 nan 8.270 nan 0.000 0.446 201 G N 1.733 110.533 108.800 -0.000 0.000 2.550 201 G HA2 -0.397 3.569 3.960 0.009 0.000 0.277 201 G HA3 -0.397 3.569 3.960 0.009 0.000 0.277 201 G C 0.802 175.699 174.900 -0.005 0.000 1.190 201 G CA 0.460 45.559 45.100 -0.003 0.000 0.971 201 G HN 0.724 nan 8.290 nan 0.000 0.559 202 E N 0.345 120.543 120.200 -0.003 0.000 2.051 202 E HA -0.076 4.279 4.350 0.009 0.000 0.192 202 E C 3.018 179.614 176.600 -0.007 0.000 0.991 202 E CA 1.929 58.327 56.400 -0.003 0.000 0.799 202 E CB -0.432 29.269 29.700 0.001 0.000 0.748 202 E HN 0.895 nan 8.360 nan 0.000 0.449 203 A N 2.171 124.986 122.820 -0.008 0.000 1.873 203 A HA -0.255 4.071 4.320 0.009 0.000 0.218 203 A C 2.214 179.770 177.584 -0.046 0.000 1.193 203 A CA 1.801 53.828 52.037 -0.017 0.000 0.629 203 A CB -0.750 18.245 19.000 -0.009 0.000 0.826 203 A HN 0.165 nan 8.150 nan 0.000 0.447 204 R N 0.020 120.498 120.500 -0.037 0.000 2.096 204 R HA -0.199 4.146 4.340 0.009 0.000 0.240 204 R C 1.417 177.692 176.300 -0.040 0.000 1.139 204 R CA 2.349 58.423 56.100 -0.043 0.000 0.952 204 R CB -0.934 29.359 30.300 -0.012 0.000 0.854 204 R HN 0.497 nan 8.270 nan 0.000 0.436 205 D N 0.366 120.753 120.400 -0.021 0.000 2.144 205 D HA -0.113 4.532 4.640 0.009 0.000 0.199 205 D C 1.882 178.177 176.300 -0.008 0.000 0.984 205 D CA 1.106 55.099 54.000 -0.011 0.000 0.834 205 D CB -0.069 40.729 40.800 -0.005 0.000 0.955 205 D HN 0.240 nan 8.370 nan 0.000 0.465 206 K N 0.130 120.523 120.400 -0.012 0.000 2.057 206 K HA -0.079 4.246 4.320 0.009 0.000 0.207 206 K C 1.942 178.543 176.600 0.002 0.000 1.049 206 K CA 1.250 57.539 56.287 0.004 0.000 0.931 206 K CB 0.009 32.514 32.500 0.008 0.000 0.714 206 K HN 0.034 nan 8.250 nan 0.000 0.440 207 A N 0.550 123.313 122.820 -0.095 0.000 1.898 207 A HA 0.022 4.348 4.320 0.009 0.000 0.214 207 A C 2.217 179.756 177.584 -0.076 0.000 1.183 207 A CA 1.425 53.298 52.037 -0.274 0.000 0.622 207 A CB -0.532 18.030 19.000 -0.729 0.000 0.824 207 A HN 0.360 nan 8.150 nan 0.000 0.444 208 A N -0.224 122.576 122.820 -0.035 0.000 2.019 208 A HA 0.224 4.549 4.320 0.009 0.000 0.219 208 A C 2.298 179.919 177.584 0.062 0.000 1.164 208 A CA 1.780 53.836 52.037 0.032 0.000 0.644 208 A CB -0.645 18.375 19.000 0.032 0.000 0.805 208 A HN 0.958 nan 8.150 nan 0.000 0.449 209 A N 0.243 123.096 122.820 0.055 0.000 2.072 209 A HA 0.035 4.360 4.320 0.009 0.000 0.216 209 A C 1.676 179.313 177.584 0.088 0.000 1.156 209 A CA 1.259 53.333 52.037 0.062 0.000 0.701 209 A CB -0.264 18.763 19.000 0.046 0.000 0.816 209 A HN 0.741 nan 8.150 nan 0.000 0.458 210 E N -0.791 119.483 120.200 0.123 0.000 2.538 210 E HA 0.288 4.644 4.350 0.009 0.000 0.207 210 E C 0.732 177.460 176.600 0.215 0.000 1.002 210 E CA 0.020 56.511 56.400 0.151 0.000 0.952 210 E CB 0.006 29.792 29.700 0.143 0.000 1.031 210 E HN 0.266 nan 8.360 nan 0.000 0.476 211 G N 1.398 110.345 108.800 0.245 0.000 2.364 211 G HA2 0.414 4.379 3.960 0.009 0.000 0.267 211 G HA3 0.414 4.379 3.960 0.009 0.000 0.267 211 G C 0.036 175.082 174.900 0.243 0.000 1.233 211 G CA -0.115 45.158 45.100 0.289 0.000 0.885 211 G HN 0.334 nan 8.290 nan 0.000 0.490 212 A N 4.036 127.042 122.820 0.310 0.000 2.477 212 A HA 0.460 4.785 4.320 0.009 0.000 0.246 212 A C 0.908 178.679 177.584 0.312 0.000 1.078 212 A CA -0.490 51.752 52.037 0.342 0.000 0.770 212 A CB 0.340 19.651 19.000 0.518 0.000 1.011 212 A HN 0.666 nan 8.150 nan 0.000 0.494 213 R N 1.567 122.207 120.500 0.233 0.000 2.698 213 R HA 0.064 4.409 4.340 0.009 0.000 0.266 213 R C 1.371 177.849 176.300 0.297 0.000 1.026 213 R CA 0.833 57.051 56.100 0.197 0.000 1.102 213 R CB -0.237 30.152 30.300 0.148 0.000 0.978 213 R HN 0.888 nan 8.270 nan 0.000 0.436 214 T N -2.453 112.265 114.554 0.273 0.000 3.129 214 T HA 0.018 4.374 4.350 0.009 0.000 0.251 214 T C 1.762 176.709 174.700 0.411 0.000 1.117 214 T CA 0.055 62.394 62.100 0.398 0.000 1.034 214 T CB 0.015 68.997 68.868 0.191 0.000 0.968 214 T HN 0.218 nan 8.240 nan 0.000 0.526 215 V N 2.252 122.389 119.914 0.371 0.000 2.287 215 V HA 0.018 4.143 4.120 0.009 0.000 0.248 215 V C -1.228 175.040 176.094 0.290 0.000 1.053 215 V CA 1.286 63.831 62.300 0.409 0.000 1.027 215 V CB -1.316 30.700 31.823 0.322 0.000 0.646 215 V HN 0.548 nan 8.190 nan 0.000 0.447 216 P HA 0.359 nan 4.420 nan 0.000 0.290 216 P C -2.849 174.441 177.300 -0.017 0.000 1.283 216 P CA -2.418 60.717 63.100 0.059 0.000 0.869 216 P CB 1.198 32.894 31.700 -0.006 0.000 1.100 217 P HA 0.245 nan 4.420 nan 0.000 0.271 217 P C -0.248 176.956 177.300 -0.161 0.000 1.218 217 P CA 0.197 63.245 63.100 -0.088 0.000 0.780 217 P CB 1.161 32.819 31.700 -0.069 0.000 0.901 218 R N 0.582 120.983 120.500 -0.165 0.000 2.870 218 R HA 0.201 4.546 4.340 0.009 0.000 0.262 218 R C 1.269 177.568 176.300 -0.002 0.000 1.112 218 R CA -0.715 55.228 56.100 -0.262 0.000 0.976 218 R CB 0.139 29.903 30.300 -0.893 0.000 1.261 218 R HN 0.180 nan 8.270 nan 0.000 0.453 219 E N 0.828 121.062 120.200 0.056 0.000 2.130 219 E HA -0.250 4.106 4.350 0.009 0.000 0.196 219 E C 1.552 178.352 176.600 0.334 0.000 0.998 219 E CA 2.230 58.748 56.400 0.197 0.000 0.806 219 E CB -0.388 29.456 29.700 0.240 0.000 0.738 219 E HN 0.617 nan 8.360 nan 0.000 0.459 220 H N -2.544 116.621 119.070 0.158 0.000 2.524 220 H HA 0.247 4.809 4.556 0.010 0.000 0.282 220 H C 1.293 176.729 175.328 0.180 0.000 1.016 220 H CA 0.168 56.371 56.048 0.259 0.000 1.270 220 H CB 0.297 30.135 29.762 0.128 0.000 1.394 220 H HN 0.193 nan 8.280 nan 0.000 0.568 221 G N -0.182 108.579 108.800 -0.065 0.000 2.731 221 G HA2 0.124 4.090 3.960 0.009 0.000 0.218 221 G HA3 0.124 4.090 3.960 0.009 0.000 0.218 221 G C 0.660 175.288 174.900 -0.453 0.000 1.349 221 G CA 0.209 45.214 45.100 -0.159 0.000 1.225 221 G HN 1.342 nan 8.290 nan 0.000 0.526 222 G N 0.411 108.849 108.800 -0.604 0.000 2.498 222 G HA2 0.006 3.972 3.960 0.009 0.000 0.251 222 G HA3 0.006 3.972 3.960 0.009 0.000 0.251 222 G C 0.131 174.956 174.900 -0.124 0.000 1.170 222 G CA 0.898 45.764 45.100 -0.390 0.000 0.944 222 G HN 2.086 nan 8.290 nan 0.000 0.567 223 N N 1.158 119.830 118.700 -0.047 0.000 3.178 223 N HA 0.326 5.072 4.740 0.009 0.000 0.300 223 N C 1.357 176.831 175.510 -0.060 0.000 1.242 223 N CA 0.623 53.626 53.050 -0.078 0.000 1.192 223 N CB -0.861 37.595 38.487 -0.052 0.000 1.463 223 N HN 0.632 nan 8.380 nan 0.000 0.539 224 C N -0.076 119.173 119.300 -0.085 0.000 2.485 224 C HA 0.050 4.516 4.460 0.009 0.000 0.277 224 C C 0.449 175.399 174.990 -0.067 0.000 1.376 224 C CA -0.283 58.688 59.018 -0.077 0.000 1.759 224 C CB -0.679 27.006 27.740 -0.092 0.000 1.970 224 C HN 0.628 nan 8.230 nan 0.000 0.509 225 D N 0.590 120.956 120.400 -0.057 0.000 2.701 225 D HA -0.169 4.477 4.640 0.009 0.000 0.235 225 D C -0.290 175.977 176.300 -0.056 0.000 1.155 225 D CA 0.741 54.748 54.000 0.011 0.000 0.649 225 D CB -1.213 39.632 40.800 0.074 0.000 1.050 225 D HN 0.519 nan 8.370 nan 0.000 0.425 226 I N 1.045 121.534 120.570 -0.135 0.000 2.294 226 I HA -0.013 4.163 4.170 0.009 0.000 0.295 226 I C 2.025 177.904 176.117 -0.397 0.000 1.098 226 I CA -0.287 60.883 61.300 -0.217 0.000 1.277 226 I CB 0.730 38.606 38.000 -0.206 0.000 1.434 226 I HN 0.008 nan 8.210 nan 0.000 0.498 227 K N 4.228 124.311 120.400 -0.528 0.000 2.211 227 K HA -0.175 4.151 4.320 0.009 0.000 0.204 227 K C 0.473 176.673 176.600 -0.666 0.000 1.047 227 K CA 1.478 57.153 56.287 -1.020 0.000 0.935 227 K CB 0.065 32.207 32.500 -0.596 0.000 0.728 227 K HN 0.531 nan 8.250 nan 0.000 0.452 228 D N 0.895 121.087 120.400 -0.348 0.000 2.340 228 D HA -0.001 4.644 4.640 0.009 0.000 0.220 228 D C 0.480 176.712 176.300 -0.114 0.000 1.039 228 D CA 0.238 54.146 54.000 -0.153 0.000 0.866 228 D CB 0.244 41.032 40.800 -0.021 0.000 0.913 228 D HN 0.228 nan 8.370 nan 0.000 0.523 229 L N 2.350 123.331 121.223 -0.405 0.000 2.437 229 L HA 0.059 4.405 4.340 0.009 0.000 0.243 229 L C 0.352 177.031 176.870 -0.318 0.000 1.346 229 L CA -0.120 54.339 54.840 -0.636 0.000 1.233 229 L CB -0.367 41.183 42.059 -0.848 0.000 1.436 229 L HN -0.082 nan 8.230 nan 0.000 0.416 230 S N 1.787 117.361 115.700 -0.210 0.000 2.726 230 S HA 0.547 5.023 4.470 0.009 0.000 0.308 230 S C -0.085 174.417 174.600 -0.164 0.000 1.115 230 S CA -1.084 57.023 58.200 -0.154 0.000 0.965 230 S CB 1.300 64.408 63.200 -0.153 0.000 1.145 230 S HN 0.603 nan 8.310 nan 0.000 0.532 231 R N 0.146 120.535 120.500 -0.186 0.000 2.486 231 R HA 0.433 4.779 4.340 0.009 0.000 0.303 231 R C 1.080 177.286 176.300 -0.157 0.000 0.958 231 R CA 0.500 56.486 56.100 -0.189 0.000 1.077 231 R CB -1.018 29.143 30.300 -0.230 0.000 0.921 231 R HN 1.546 nan 8.270 nan 0.000 0.406 232 G N 1.765 110.480 108.800 -0.142 0.000 2.231 232 G HA2 -0.258 3.707 3.960 0.009 0.000 0.206 232 G HA3 -0.258 3.707 3.960 0.009 0.000 0.206 232 G C 0.005 174.844 174.900 -0.102 0.000 0.996 232 G CA -0.005 45.023 45.100 -0.120 0.000 0.645 232 G HN 0.645 nan 8.290 nan 0.000 0.498 233 S N 0.035 115.673 115.700 -0.103 0.000 2.600 233 S HA 0.594 5.070 4.470 0.009 0.000 0.265 233 S C 0.439 174.974 174.600 -0.108 0.000 1.325 233 S CA 0.046 58.204 58.200 -0.069 0.000 1.002 233 S CB 1.410 64.568 63.200 -0.070 0.000 0.921 233 S HN 0.637 nan 8.310 nan 0.000 0.554 234 R N 1.246 121.693 120.500 -0.089 0.000 2.476 234 R HA 0.561 4.906 4.340 0.009 0.000 0.305 234 R C -1.828 174.297 176.300 -0.292 0.000 0.965 234 R CA -0.417 55.544 56.100 -0.231 0.000 0.867 234 R CB 0.731 30.885 30.300 -0.243 0.000 1.176 234 R HN 0.446 nan 8.270 nan 0.000 0.447 235 V N 4.878 124.517 119.914 -0.458 0.000 2.581 235 V HA 0.546 4.672 4.120 0.009 0.000 0.303 235 V C -0.800 174.826 176.094 -0.780 0.000 1.041 235 V CA -0.700 61.291 62.300 -0.516 0.000 0.907 235 V CB 1.599 33.005 31.823 -0.694 0.000 0.994 235 V HN 0.573 nan 8.190 nan 0.000 0.442 236 F N 3.515 123.223 119.950 -0.403 0.000 2.382 236 F HA 0.621 5.154 4.527 0.009 0.000 0.361 236 F C -0.329 175.284 175.800 -0.312 0.000 1.109 236 F CA -0.534 57.303 58.000 -0.272 0.000 1.031 236 F CB 0.901 39.788 39.000 -0.187 0.000 1.234 236 F HN 0.262 nan 8.300 nan 0.000 0.445 237 F N 4.456 124.459 119.950 0.088 0.000 2.421 237 F HA 0.490 5.022 4.527 0.009 0.000 0.337 237 F C -2.001 173.808 175.800 0.014 0.000 1.105 237 F CA -2.556 55.472 58.000 0.047 0.000 1.049 237 F CB 1.356 40.366 39.000 0.015 0.000 1.139 237 F HN 0.220 nan 8.300 nan 0.000 0.479 238 P HA 0.081 nan 4.420 nan 0.000 0.271 238 P C -0.824 176.296 177.300 -0.301 0.000 1.216 238 P CA -0.004 63.033 63.100 -0.105 0.000 0.771 238 P CB 1.304 32.908 31.700 -0.160 0.000 0.864 239 V N 4.581 124.278 119.914 -0.362 0.000 2.435 239 V HA 0.193 4.318 4.120 0.009 0.000 0.290 239 V C 0.493 176.318 176.094 -0.448 0.000 1.030 239 V CA 0.040 62.182 62.300 -0.263 0.000 0.881 239 V CB 0.784 32.568 31.823 -0.064 0.000 0.983 239 V HN 0.517 nan 8.190 nan 0.000 0.445 240 Y N 3.403 123.724 120.300 0.035 0.000 2.535 240 Y HA 0.363 4.919 4.550 0.009 0.000 0.264 240 Y C 0.713 176.612 175.900 -0.003 0.000 1.087 240 Y CA 0.031 58.132 58.100 0.002 0.000 1.285 240 Y CB 0.905 39.341 38.460 -0.040 0.000 1.200 240 Y HN 0.501 nan 8.280 nan 0.000 0.514 241 V N -2.846 117.156 119.914 0.146 0.000 3.046 241 V HA 0.463 4.589 4.120 0.009 0.000 0.316 241 V C -0.575 175.572 176.094 0.089 0.000 1.104 241 V CA -1.311 61.048 62.300 0.099 0.000 1.006 241 V CB 1.860 33.734 31.823 0.087 0.000 1.058 241 V HN -0.095 nan 8.190 nan 0.000 0.440 242 D N 1.421 121.881 120.400 0.100 0.000 2.455 242 D HA 0.378 5.024 4.640 0.009 0.000 0.241 242 D C 1.283 177.686 176.300 0.171 0.000 1.138 242 D CA 1.871 55.951 54.000 0.134 0.000 0.877 242 D CB 1.227 42.115 40.800 0.146 0.000 1.187 242 D HN 1.513 nan 8.370 nan 0.000 0.451 243 G N 2.135 111.051 108.800 0.194 0.000 2.205 243 G HA2 -0.275 3.691 3.960 0.009 0.000 0.261 243 G HA3 -0.275 3.691 3.960 0.009 0.000 0.261 243 G C 0.983 175.862 174.900 -0.034 0.000 0.980 243 G CA 0.753 45.926 45.100 0.122 0.000 0.632 243 G HN 1.308 nan 8.290 nan 0.000 0.533 244 A N -1.065 121.768 122.820 0.020 0.000 1.470 244 A HA 0.352 4.678 4.320 0.009 0.000 0.224 244 A C 2.217 179.809 177.584 0.012 0.000 0.453 244 A CA 2.363 54.413 52.037 0.022 0.000 1.102 244 A CB -1.723 17.291 19.000 0.022 0.000 1.462 244 A HN 2.847 nan 8.150 nan 0.000 0.719 245 G N -1.592 107.169 108.800 -0.065 0.000 2.473 245 G HA2 0.177 4.143 3.960 0.009 0.000 0.289 245 G HA3 0.177 4.143 3.960 0.009 0.000 0.289 245 G C -0.280 174.648 174.900 0.046 0.000 1.084 245 G CA 0.660 45.732 45.100 -0.048 0.000 1.215 245 G HN 2.143 nan 8.290 nan 0.000 0.527 246 L N 1.422 122.646 121.223 0.002 0.000 2.319 246 L HA 0.753 5.099 4.340 0.009 0.000 0.280 246 L C 0.374 177.288 176.870 0.074 0.000 1.099 246 L CA 0.050 54.891 54.840 0.002 0.000 0.828 246 L CB 1.330 43.371 42.059 -0.030 0.000 1.150 246 L HN 0.292 nan 8.230 nan 0.000 0.442 247 S N 3.415 119.205 115.700 0.151 0.000 2.600 247 S HA 0.831 5.307 4.470 0.009 0.000 0.300 247 S C -1.202 173.432 174.600 0.057 0.000 1.087 247 S CA -0.607 57.677 58.200 0.140 0.000 0.965 247 S CB 2.174 65.502 63.200 0.213 0.000 1.089 247 S HN 0.597 nan 8.310 nan 0.000 0.496 248 V N 0.912 120.826 119.914 0.000 0.000 2.932 248 V HA 0.940 5.066 4.120 0.009 0.000 0.307 248 V C -0.133 175.929 176.094 -0.054 0.000 1.147 248 V CA 0.322 62.603 62.300 -0.031 0.000 0.951 248 V CB 1.639 33.450 31.823 -0.019 0.000 1.031 248 V HN 1.119 nan 8.190 nan 0.000 0.426 249 G N 3.182 111.933 108.800 -0.081 0.000 2.494 249 G HA2 0.480 4.446 3.960 0.009 0.000 0.308 249 G HA3 0.480 4.446 3.960 0.009 0.000 0.308 249 G C -0.436 174.401 174.900 -0.106 0.000 1.263 249 G CA 0.490 45.559 45.100 -0.052 0.000 0.840 249 G HN 1.370 nan 8.290 nan 0.000 0.479 250 D N -0.770 119.624 120.400 -0.011 0.000 2.699 250 D HA -0.151 4.494 4.640 0.009 0.000 0.239 250 D C 0.343 176.433 176.300 -0.351 0.000 1.136 250 D CA 0.548 54.501 54.000 -0.079 0.000 0.668 250 D CB -1.384 39.311 40.800 -0.175 0.000 1.060 250 D HN 0.483 nan 8.370 nan 0.000 0.429 251 L N 0.951 122.030 121.223 -0.240 0.000 2.453 251 L HA 0.244 4.590 4.340 0.009 0.000 0.272 251 L C 0.963 177.650 176.870 -0.305 0.000 1.182 251 L CA 0.257 54.885 54.840 -0.352 0.000 0.858 251 L CB 0.578 42.484 42.059 -0.254 0.000 1.120 251 L HN 0.249 nan 8.230 nan 0.000 0.474 252 H N 1.923 120.661 119.070 -0.555 0.000 2.495 252 H HA 0.116 4.677 4.556 0.009 0.000 0.348 252 H C 0.005 175.039 175.328 -0.490 0.000 1.113 252 H CA -0.723 54.973 56.048 -0.587 0.000 1.195 252 H CB 2.153 31.355 29.762 -0.932 0.000 1.521 252 H HN 0.545 nan 8.280 nan 0.000 0.509 253 F N 1.211 120.970 119.950 -0.318 0.000 2.293 253 F HA 0.071 4.603 4.527 0.008 0.000 0.297 253 F C 0.685 176.364 175.800 -0.202 0.000 1.089 253 F CA 0.718 58.485 58.000 -0.388 0.000 1.377 253 F CB 0.654 39.297 39.000 -0.595 0.000 1.051 253 F HN 0.371 nan 8.300 nan 0.000 0.511 254 S N -0.979 114.738 115.700 0.027 0.000 2.611 254 S HA 0.451 4.926 4.470 0.009 0.000 0.268 254 S C -1.717 172.897 174.600 0.022 0.000 1.156 254 S CA -0.617 57.637 58.200 0.090 0.000 0.817 254 S CB 1.460 64.820 63.200 0.268 0.000 1.122 254 S HN 0.229 nan 8.310 nan 0.000 0.466 255 Q N 0.262 120.078 119.800 0.028 0.000 2.617 255 Q HA 0.484 4.829 4.340 0.009 0.000 0.270 255 Q C -1.020 174.915 176.000 -0.107 0.000 0.967 255 Q CA -0.605 55.159 55.803 -0.064 0.000 0.887 255 Q CB 1.208 29.980 28.738 0.058 0.000 1.516 255 Q HN 0.952 nan 8.270 nan 0.000 0.395 256 G N 1.478 110.205 108.800 -0.122 0.000 2.437 256 G HA2 0.335 4.301 3.960 0.009 0.000 0.319 256 G HA3 0.335 4.301 3.960 0.009 0.000 0.319 256 G C -0.615 174.230 174.900 -0.091 0.000 1.158 256 G CA -0.316 44.723 45.100 -0.100 0.000 0.899 256 G HN 0.585 nan 8.290 nan 0.000 0.502 257 D N -0.266 120.079 120.400 -0.091 0.000 2.493 257 D HA 0.358 5.004 4.640 0.009 0.000 0.240 257 D C 1.414 177.669 176.300 -0.075 0.000 1.142 257 D CA 1.873 55.794 54.000 -0.132 0.000 0.872 257 D CB 1.097 41.783 40.800 -0.190 0.000 1.173 257 D HN 0.837 nan 8.370 nan 0.000 0.467 258 G N 2.861 111.568 108.800 -0.155 0.000 2.258 258 G HA2 -0.351 3.614 3.960 0.009 0.000 0.233 258 G HA3 -0.351 3.614 3.960 0.009 0.000 0.233 258 G C 0.491 175.309 174.900 -0.137 0.000 1.006 258 G CA 0.301 45.296 45.100 -0.175 0.000 0.620 258 G HN 0.706 nan 8.290 nan 0.000 0.511 259 E N 0.277 120.425 120.200 -0.086 0.000 2.238 259 E HA -0.299 4.057 4.350 0.009 0.000 0.219 259 E C 1.695 178.280 176.600 -0.025 0.000 1.275 259 E CA 0.690 57.051 56.400 -0.066 0.000 0.714 259 E CB -1.373 28.300 29.700 -0.046 0.000 1.154 259 E HN 1.352 nan 8.360 nan 0.000 0.363 260 I N -2.569 117.996 120.570 -0.009 0.000 2.423 260 I HA -0.241 3.935 4.170 0.009 0.000 0.254 260 I C 1.998 178.253 176.117 0.230 0.000 1.151 260 I CA 1.801 63.160 61.300 0.097 0.000 1.421 260 I CB -0.689 37.435 38.000 0.206 0.000 1.079 260 I HN 0.241 nan 8.210 nan 0.000 0.431 261 T N -2.488 112.087 114.554 0.035 0.000 3.072 261 T HA -0.051 4.305 4.350 0.009 0.000 0.266 261 T C 1.256 176.048 174.700 0.153 0.000 1.127 261 T CA 0.654 62.690 62.100 -0.108 0.000 1.107 261 T CB -0.323 68.399 68.868 -0.244 0.000 0.910 261 T HN 0.515 nan 8.240 nan 0.000 0.513 262 F N -0.024 119.923 119.950 -0.006 0.000 2.565 262 F HA -0.324 4.208 4.527 0.009 0.000 0.684 262 F C 1.012 176.778 175.800 -0.057 0.000 0.487 262 F CA 0.909 58.950 58.000 0.067 0.000 0.725 262 F CB -1.607 37.567 39.000 0.290 0.000 1.613 262 F HN 0.397 nan 8.300 nan 0.000 0.264 263 C N 3.850 122.990 119.300 -0.267 0.000 2.896 263 C HA 0.519 4.985 4.460 0.009 0.000 0.499 263 C C 1.075 175.930 174.990 -0.225 0.000 1.022 263 C CA 1.125 59.920 59.018 -0.372 0.000 1.127 263 C CB -2.318 24.929 27.740 -0.821 0.000 1.452 263 C HN 1.587 nan 8.230 nan 0.000 0.580 264 G N 3.455 112.017 108.800 -0.397 0.000 2.782 264 G HA2 0.391 4.357 3.960 0.009 0.000 0.228 264 G HA3 0.391 4.357 3.960 0.009 0.000 0.228 264 G C 0.117 174.810 174.900 -0.346 0.000 1.372 264 G CA -0.172 44.618 45.100 -0.516 0.000 0.862 264 G HN 2.870 nan 8.290 nan 0.000 0.547 265 A N -2.209 120.383 122.820 -0.379 0.000 2.697 265 A HA 0.101 4.426 4.320 0.009 0.000 0.677 265 A C 0.240 177.532 177.584 -0.487 0.000 0.304 265 A CA 0.795 52.492 52.037 -0.567 0.000 0.117 265 A CB -1.223 17.019 19.000 -1.264 0.000 3.916 265 A HN 2.151 nan 8.150 nan 0.000 0.544 266 I N 1.507 121.802 120.570 -0.458 0.000 2.269 266 I HA 0.204 4.379 4.170 0.009 0.000 0.293 266 I C 0.484 176.411 176.117 -0.316 0.000 1.106 266 I CA -0.236 60.855 61.300 -0.349 0.000 1.248 266 I CB 0.594 38.445 38.000 -0.248 0.000 1.444 266 I HN 0.481 nan 8.210 nan 0.000 0.497 267 E N 8.272 128.160 120.200 -0.521 0.000 2.360 267 E HA 0.416 4.771 4.350 0.009 0.000 0.269 267 E C -0.301 176.106 176.600 -0.321 0.000 1.022 267 E CA 0.060 56.124 56.400 -0.560 0.000 0.887 267 E CB 1.511 30.532 29.700 -1.133 0.000 0.990 267 E HN 0.616 nan 8.360 nan 0.000 0.426 268 M N -0.815 118.728 119.600 -0.096 0.000 2.603 268 M HA 0.683 5.168 4.480 0.009 0.000 0.275 268 M C -1.300 175.013 176.300 0.022 0.000 1.226 268 M CA -1.013 54.279 55.300 -0.014 0.000 0.870 268 M CB 1.825 34.484 32.600 0.100 0.000 1.716 268 M HN 0.272 nan 8.290 nan 0.000 0.482 269 A N 0.755 123.579 122.820 0.007 0.000 2.286 269 A HA 1.002 5.327 4.320 0.009 0.000 0.286 269 A C 0.342 177.920 177.584 -0.009 0.000 1.097 269 A CA 0.348 52.399 52.037 0.024 0.000 0.821 269 A CB 0.426 19.437 19.000 0.018 0.000 1.076 269 A HN 1.507 nan 8.150 nan 0.000 0.490 270 G N -0.660 108.134 108.800 -0.010 0.000 2.485 270 G HA2 0.511 4.477 3.960 0.009 0.000 0.182 270 G HA3 0.511 4.477 3.960 0.009 0.000 0.182 270 G C -1.202 173.744 174.900 0.077 0.000 1.172 270 G CA 0.054 45.135 45.100 -0.032 0.000 0.996 270 G HN 1.565 nan 8.290 nan 0.000 0.496 271 W N -0.861 120.412 121.300 -0.045 0.000 3.137 271 W HA 0.740 5.404 4.660 0.007 0.000 0.324 271 W C -1.884 174.609 176.519 -0.045 0.000 1.253 271 W CA -1.209 56.112 57.345 -0.040 0.000 1.183 271 W CB 1.128 30.568 29.460 -0.034 0.000 1.424 271 W HN 0.588 nan 8.180 nan 0.000 0.566 272 V N 1.602 121.675 119.914 0.265 0.000 2.577 272 V HA 0.285 4.411 4.120 0.009 0.000 0.303 272 V C -0.752 175.516 176.094 0.291 0.000 1.042 272 V CA -0.672 61.709 62.300 0.136 0.000 0.872 272 V CB 1.803 33.627 31.823 0.001 0.000 0.998 272 V HN 0.699 nan 8.190 nan 0.000 0.423 273 H N 6.403 125.581 119.070 0.180 0.000 2.504 273 H HA 0.797 5.358 4.556 0.009 0.000 0.322 273 H C -0.437 174.823 175.328 -0.115 0.000 1.055 273 H CA -0.746 55.340 56.048 0.063 0.000 1.231 273 H CB 1.211 31.080 29.762 0.178 0.000 1.417 273 H HN 0.766 nan 8.280 nan 0.000 0.472 274 M N 3.356 122.921 119.600 -0.058 0.000 2.575 274 M HA 0.448 4.933 4.480 0.009 0.000 0.284 274 M C -2.012 174.049 176.300 -0.398 0.000 1.253 274 M CA -1.137 53.993 55.300 -0.283 0.000 0.861 274 M CB 2.945 35.356 32.600 -0.314 0.000 1.733 274 M HN 0.384 nan 8.290 nan 0.000 0.462 275 K N 1.838 122.083 120.400 -0.258 0.000 2.316 275 K HA 0.788 5.114 4.320 0.009 0.000 0.251 275 K C -1.475 175.070 176.600 -0.090 0.000 0.934 275 K CA -0.810 55.383 56.287 -0.157 0.000 0.802 275 K CB 2.413 34.854 32.500 -0.099 0.000 1.171 275 K HN 0.785 nan 8.250 nan 0.000 0.426 276 V N -0.102 119.824 119.914 0.020 0.000 2.864 276 V HA 0.862 4.987 4.120 0.009 0.000 0.314 276 V C -0.683 175.452 176.094 0.068 0.000 1.073 276 V CA -0.325 62.015 62.300 0.067 0.000 0.956 276 V CB 1.388 33.310 31.823 0.165 0.000 1.023 276 V HN 0.993 nan 8.190 nan 0.000 0.435 277 S N 3.239 118.971 115.700 0.053 0.000 2.703 277 S HA 0.815 5.291 4.470 0.009 0.000 0.273 277 S C -1.420 173.222 174.600 0.070 0.000 1.178 277 S CA -1.007 57.228 58.200 0.060 0.000 0.838 277 S CB 1.403 64.627 63.200 0.040 0.000 1.178 277 S HN 1.000 nan 8.310 nan 0.000 0.494 278 L N 0.477 121.747 121.223 0.078 0.000 2.388 278 L HA 0.652 4.998 4.340 0.009 0.000 0.264 278 L C -1.231 175.702 176.870 0.104 0.000 0.998 278 L CA -0.878 54.017 54.840 0.092 0.000 0.817 278 L CB 1.967 44.077 42.059 0.085 0.000 1.338 278 L HN 0.655 nan 8.230 nan 0.000 0.414 279 I N 2.786 123.430 120.570 0.123 0.000 2.390 279 I HA 0.248 4.423 4.170 0.009 0.000 0.283 279 I C -0.404 175.776 176.117 0.105 0.000 1.016 279 I CA -0.954 60.426 61.300 0.133 0.000 1.151 279 I CB 1.336 39.448 38.000 0.187 0.000 1.293 279 I HN 0.385 nan 8.210 nan 0.000 0.458 280 K N 4.694 125.142 120.400 0.079 0.000 2.436 280 K HA 0.148 4.474 4.320 0.009 0.000 0.282 280 K C 1.051 177.679 176.600 0.046 0.000 1.044 280 K CA 0.226 56.547 56.287 0.057 0.000 1.028 280 K CB 0.347 32.873 32.500 0.044 0.000 0.919 280 K HN 0.949 nan 8.250 nan 0.000 0.474 281 G N 2.781 111.603 108.800 0.037 0.000 2.225 281 G HA2 -0.303 3.663 3.960 0.009 0.000 0.267 281 G HA3 -0.303 3.663 3.960 0.009 0.000 0.267 281 G C 1.134 176.054 174.900 0.035 0.000 1.024 281 G CA 0.596 45.709 45.100 0.022 0.000 0.784 281 G HN 0.731 nan 8.290 nan 0.000 0.507 282 G N -0.055 108.791 108.800 0.077 0.000 2.442 282 G HA2 -0.157 3.809 3.960 0.009 0.000 0.219 282 G HA3 -0.157 3.809 3.960 0.009 0.000 0.219 282 G C 1.807 176.788 174.900 0.134 0.000 1.141 282 G CA 1.526 46.718 45.100 0.153 0.000 0.763 282 G HN 0.582 nan 8.290 nan 0.000 0.554 283 M N 0.664 120.303 119.600 0.065 0.000 2.108 283 M HA -0.042 4.443 4.480 0.009 0.000 0.261 283 M C 3.014 179.334 176.300 0.033 0.000 1.066 283 M CA 1.616 56.942 55.300 0.043 0.000 1.107 283 M CB -0.233 32.365 32.600 -0.003 0.000 1.356 283 M HN 0.328 nan 8.290 nan 0.000 0.406 284 A N 0.031 122.855 122.820 0.007 0.000 1.930 284 A HA -0.083 4.242 4.320 0.009 0.000 0.215 284 A C 2.077 179.626 177.584 -0.058 0.000 1.176 284 A CA 1.196 53.222 52.037 -0.017 0.000 0.632 284 A CB -0.377 18.610 19.000 -0.022 0.000 0.819 284 A HN 0.365 nan 8.150 nan 0.000 0.445 285 K N -1.610 118.731 120.400 -0.097 0.000 2.103 285 K HA -0.153 4.172 4.320 0.009 0.000 0.207 285 K C 0.772 177.124 176.600 -0.413 0.000 1.048 285 K CA 1.842 57.965 56.287 -0.274 0.000 0.930 285 K CB -0.241 32.053 32.500 -0.343 0.000 0.716 285 K HN 0.686 nan 8.250 nan 0.000 0.444 286 Y N -0.811 119.455 120.300 -0.055 0.000 2.531 286 Y HA 0.213 4.769 4.550 0.010 0.000 0.249 286 Y C 0.783 176.646 175.900 -0.063 0.000 1.168 286 Y CA -0.117 57.938 58.100 -0.076 0.000 1.226 286 Y CB 1.428 39.818 38.460 -0.117 0.000 1.177 286 Y HN 0.128 nan 8.280 nan 0.000 0.527 287 G N 1.725 110.557 108.800 0.053 0.000 2.338 287 G HA2 -0.262 3.703 3.960 0.009 0.000 0.296 287 G HA3 -0.262 3.703 3.960 0.009 0.000 0.296 287 G C -0.284 174.642 174.900 0.042 0.000 1.040 287 G CA -0.136 44.984 45.100 0.032 0.000 1.004 287 G HN 0.176 nan 8.290 nan 0.000 0.509 288 I N -0.084 120.518 120.570 0.054 0.000 2.352 288 I HA 0.296 4.471 4.170 0.009 0.000 0.290 288 I C 1.000 177.152 176.117 0.059 0.000 1.036 288 I CA 0.050 61.379 61.300 0.048 0.000 1.336 288 I CB 1.320 39.349 38.000 0.050 0.000 1.407 288 I HN 0.396 nan 8.210 nan 0.000 0.497 289 K N 5.311 125.750 120.400 0.065 0.000 2.290 289 K HA 0.152 4.477 4.320 0.009 0.000 0.225 289 K C 0.364 177.043 176.600 0.131 0.000 1.060 289 K CA -0.004 56.342 56.287 0.098 0.000 0.903 289 K CB 0.362 32.909 32.500 0.078 0.000 1.158 289 K HN 0.550 nan 8.250 nan 0.000 0.460 290 N N 1.802 120.561 118.700 0.098 0.000 2.445 290 N HA 0.216 4.961 4.740 0.009 0.000 0.264 290 N C -2.635 172.929 175.510 0.091 0.000 1.227 290 N CA -1.410 51.705 53.050 0.108 0.000 0.963 290 N CB 0.413 38.941 38.487 0.068 0.000 1.188 290 N HN 0.065 nan 8.380 nan 0.000 0.491 291 P HA 0.135 nan 4.420 nan 0.000 0.270 291 P C -0.562 176.759 177.300 0.035 0.000 1.223 291 P CA -0.027 63.096 63.100 0.038 0.000 0.785 291 P CB 0.402 32.076 31.700 -0.043 0.000 0.923 292 I N -1.111 119.479 120.570 0.033 0.000 2.892 292 I HA 0.833 5.009 4.170 0.009 0.000 0.306 292 I C -0.953 175.293 176.117 0.215 0.000 1.078 292 I CA -1.314 60.012 61.300 0.043 0.000 1.032 292 I CB 2.247 40.185 38.000 -0.104 0.000 1.229 292 I HN 0.380 nan 8.210 nan 0.000 0.435 293 F N 0.871 120.801 119.950 -0.033 0.000 2.741 293 F HA 0.688 5.220 4.527 0.008 0.000 0.313 293 F C -1.796 173.993 175.800 -0.018 0.000 1.153 293 F CA -1.080 56.916 58.000 -0.006 0.000 0.931 293 F CB 1.609 40.517 39.000 -0.152 0.000 1.335 293 F HN 0.372 nan 8.300 nan 0.000 0.460 294 K N 2.868 123.328 120.400 0.099 0.000 2.274 294 K HA 0.488 4.813 4.320 0.009 0.000 0.262 294 K C -2.739 173.920 176.600 0.099 0.000 0.961 294 K CA -1.864 54.408 56.287 -0.025 0.000 0.833 294 K CB 2.010 34.530 32.500 0.034 0.000 1.102 294 K HN 0.367 nan 8.250 nan 0.000 0.436 295 P HA -0.014 nan 4.420 nan 0.000 0.275 295 P C -0.390 176.912 177.300 0.003 0.000 1.266 295 P CA -0.485 62.662 63.100 0.079 0.000 0.793 295 P CB 0.791 32.486 31.700 -0.008 0.000 1.074 296 S N 0.298 115.983 115.700 -0.026 0.000 2.584 296 S HA 0.273 4.749 4.470 0.009 0.000 0.273 296 S C -1.238 173.322 174.600 -0.067 0.000 1.311 296 S CA -1.409 56.755 58.200 -0.061 0.000 1.034 296 S CB -0.243 62.904 63.200 -0.090 0.000 0.939 296 S HN 0.323 nan 8.310 nan 0.000 0.513 297 P HA 0.105 nan 4.420 nan 0.000 0.241 297 P C -0.295 176.960 177.300 -0.075 0.000 1.191 297 P CA 0.510 63.572 63.100 -0.064 0.000 0.771 297 P CB 0.159 31.825 31.700 -0.057 0.000 0.929 298 M N 1.238 120.784 119.600 -0.090 0.000 2.027 298 M HA 0.255 4.740 4.480 0.009 0.000 0.329 298 M C -0.095 176.127 176.300 -0.130 0.000 0.971 298 M CA 0.087 55.324 55.300 -0.105 0.000 0.933 298 M CB 1.407 33.942 32.600 -0.108 0.000 1.392 298 M HN -0.106 nan 8.290 nan 0.000 0.394 299 T N 0.741 115.214 114.554 -0.135 0.000 2.883 299 T HA 0.774 5.130 4.350 0.009 0.000 0.296 299 T C -2.887 171.688 174.700 -0.208 0.000 1.117 299 T CA -1.739 60.264 62.100 -0.162 0.000 1.006 299 T CB 1.529 70.316 68.868 -0.135 0.000 1.191 299 T HN 0.239 nan 8.240 nan 0.000 0.508 300 P HA 0.219 nan 4.420 nan 0.000 0.267 300 P C 0.303 177.297 177.300 -0.509 0.000 1.209 300 P CA -0.372 62.440 63.100 -0.480 0.000 0.763 300 P CB 0.249 31.605 31.700 -0.574 0.000 0.816 301 N N 2.574 121.002 118.700 -0.453 0.000 2.466 301 N HA -0.087 4.658 4.740 0.009 0.000 0.211 301 N C -0.509 174.896 175.510 -0.176 0.000 1.256 301 N CA -0.112 52.793 53.050 -0.241 0.000 0.840 301 N CB -0.957 37.454 38.487 -0.126 0.000 1.079 301 N HN 0.437 nan 8.380 nan 0.000 0.466 302 Y N 0.879 121.153 120.300 -0.042 0.000 2.620 302 Y HA 0.005 4.561 4.550 0.010 0.000 0.330 302 Y C 1.359 177.114 175.900 -0.241 0.000 1.186 302 Y CA -0.524 57.485 58.100 -0.151 0.000 1.467 302 Y CB 0.632 38.969 38.460 -0.205 0.000 1.262 302 Y HN 0.213 nan 8.280 nan 0.000 0.550 303 K N -0.916 119.411 120.400 -0.121 0.000 2.538 303 K HA 0.119 4.445 4.320 0.009 0.000 0.215 303 K C -0.462 176.039 176.600 -0.165 0.000 1.345 303 K CA -0.062 56.170 56.287 -0.093 0.000 0.985 303 K CB 0.196 32.737 32.500 0.069 0.000 1.116 303 K HN 0.344 nan 8.250 nan 0.000 0.582 304 D N 1.514 121.790 120.400 -0.208 0.000 2.608 304 D HA 0.087 4.732 4.640 0.009 0.000 0.224 304 D C -1.077 175.122 176.300 -0.167 0.000 1.123 304 D CA -0.194 53.732 54.000 -0.123 0.000 1.030 304 D CB -0.399 40.357 40.800 -0.073 0.000 1.093 304 D HN 0.140 nan 8.370 nan 0.000 0.497 305 Y N 1.106 121.423 120.300 0.028 0.000 2.304 305 Y HA 0.304 4.860 4.550 0.010 0.000 0.327 305 Y C 0.258 176.091 175.900 -0.112 0.000 1.209 305 Y CA -0.972 57.135 58.100 0.011 0.000 1.299 305 Y CB 0.840 39.339 38.460 0.065 0.000 1.249 305 Y HN 0.150 nan 8.280 nan 0.000 0.519 306 L N 4.675 125.942 121.223 0.074 0.000 2.305 306 L HA 0.536 4.881 4.340 0.009 0.000 0.284 306 L C -1.082 175.637 176.870 -0.252 0.000 1.013 306 L CA -0.510 54.221 54.840 -0.182 0.000 0.819 306 L CB 0.558 42.471 42.059 -0.242 0.000 1.227 306 L HN 0.455 nan 8.230 nan 0.000 0.417 307 I N 5.287 125.565 120.570 -0.486 0.000 2.378 307 I HA 0.383 4.558 4.170 0.009 0.000 0.291 307 I C -0.845 174.965 176.117 -0.512 0.000 0.992 307 I CA -0.383 60.642 61.300 -0.459 0.000 1.154 307 I CB 1.184 38.726 38.000 -0.764 0.000 1.315 307 I HN 0.411 nan 8.210 nan 0.000 0.448 308 F N 3.680 123.567 119.950 -0.105 0.000 2.523 308 F HA 0.536 5.069 4.527 0.009 0.000 0.329 308 F C 0.352 176.151 175.800 -0.002 0.000 1.061 308 F CA -0.629 57.337 58.000 -0.058 0.000 0.967 308 F CB 1.385 40.362 39.000 -0.039 0.000 1.218 308 F HN 0.372 nan 8.300 nan 0.000 0.480 309 E N -0.040 120.270 120.200 0.182 0.000 2.312 309 E HA 0.745 5.101 4.350 0.009 0.000 0.267 309 E C -0.697 175.978 176.600 0.125 0.000 0.894 309 E CA -1.144 55.331 56.400 0.124 0.000 0.773 309 E CB 2.592 32.325 29.700 0.056 0.000 1.241 309 E HN 0.784 nan 8.360 nan 0.000 0.432 310 G N 0.982 109.853 108.800 0.118 0.000 2.690 310 G HA2 0.647 4.613 3.960 0.009 0.000 0.293 310 G HA3 0.647 4.613 3.960 0.009 0.000 0.293 310 G C -1.037 173.912 174.900 0.082 0.000 1.399 310 G CA -0.712 44.445 45.100 0.094 0.000 0.890 310 G HN 0.525 nan 8.290 nan 0.000 0.485 311 I N -2.241 118.366 120.570 0.062 0.000 3.108 311 I HA 0.645 4.821 4.170 0.009 0.000 0.312 311 I C 0.219 176.362 176.117 0.044 0.000 1.095 311 I CA -1.088 60.242 61.300 0.051 0.000 1.000 311 I CB 2.354 40.381 38.000 0.046 0.000 1.229 311 I HN 0.260 nan 8.210 nan 0.000 0.454 312 S N 2.077 117.802 115.700 0.042 0.000 3.305 312 S HA 0.248 4.723 4.470 0.009 0.000 0.248 312 S C -0.068 174.590 174.600 0.096 0.000 1.288 312 S CA -0.278 57.947 58.200 0.043 0.000 1.249 312 S CB -1.129 62.102 63.200 0.052 0.000 1.116 312 S HN 0.354 nan 8.310 nan 0.000 0.465 313 V N 2.862 122.822 119.914 0.077 0.000 2.407 313 V HA 0.260 4.386 4.120 0.009 0.000 0.291 313 V C -0.013 176.125 176.094 0.072 0.000 1.018 313 V CA -1.262 61.106 62.300 0.114 0.000 0.842 313 V CB 1.732 33.606 31.823 0.084 0.000 0.996 313 V HN 0.518 nan 8.190 nan 0.000 0.426 314 D N 2.906 123.368 120.400 0.103 0.000 2.414 314 D HA 0.160 4.806 4.640 0.009 0.000 0.259 314 D C 0.819 177.146 176.300 0.045 0.000 1.269 314 D CA -0.466 53.557 54.000 0.038 0.000 1.028 314 D CB 0.879 41.711 40.800 0.052 0.000 1.093 314 D HN 0.439 nan 8.370 nan 0.000 0.545 315 E N -1.225 118.994 120.200 0.032 0.000 2.338 315 E HA -0.079 4.276 4.350 0.009 0.000 0.197 315 E C 1.243 177.861 176.600 0.031 0.000 1.007 315 E CA 0.782 57.204 56.400 0.037 0.000 0.849 315 E CB -0.019 29.718 29.700 0.061 0.000 0.774 315 E HN 0.269 nan 8.360 nan 0.000 0.506 316 K N -0.756 119.665 120.400 0.035 0.000 2.426 316 K HA 0.149 4.474 4.320 0.009 0.000 0.193 316 K C 1.099 177.720 176.600 0.035 0.000 1.028 316 K CA 0.763 57.067 56.287 0.028 0.000 1.047 316 K CB 0.712 33.228 32.500 0.026 0.000 0.821 316 K HN 0.261 nan 8.250 nan 0.000 0.513 317 G N 1.804 110.634 108.800 0.049 0.000 2.141 317 G HA2 -0.225 3.740 3.960 0.009 0.000 0.231 317 G HA3 -0.225 3.740 3.960 0.009 0.000 0.231 317 G C 0.014 174.949 174.900 0.059 0.000 0.984 317 G CA -0.118 45.012 45.100 0.049 0.000 0.660 317 G HN 0.183 nan 8.290 nan 0.000 0.525 318 K N 0.411 120.860 120.400 0.081 0.000 2.205 318 K HA 0.458 4.784 4.320 0.009 0.000 0.279 318 K C 0.187 176.853 176.600 0.111 0.000 1.027 318 K CA -0.521 55.801 56.287 0.060 0.000 0.932 318 K CB 1.017 33.535 32.500 0.030 0.000 1.032 318 K HN 0.216 nan 8.250 nan 0.000 0.466 319 Q N 3.804 123.626 119.800 0.036 0.000 2.294 319 Q HA 0.133 4.478 4.340 0.009 0.000 0.257 319 Q C -0.769 175.240 176.000 0.015 0.000 0.955 319 Q CA 0.114 55.963 55.803 0.076 0.000 0.936 319 Q CB 0.487 29.256 28.738 0.050 0.000 1.188 319 Q HN 0.543 nan 8.270 nan 0.000 0.420 320 H N 2.339 121.451 119.070 0.071 0.000 2.748 320 H HA 0.285 4.847 4.556 0.010 0.000 0.315 320 H C -1.296 174.122 175.328 0.149 0.000 1.429 320 H CA -0.685 55.421 56.048 0.096 0.000 1.444 320 H CB 1.138 30.943 29.762 0.072 0.000 1.827 320 H HN 0.660 nan 8.280 nan 0.000 0.754 321 Y N 0.829 121.224 120.300 0.159 0.000 2.338 321 Y HA 0.194 4.750 4.550 0.010 0.000 0.328 321 Y C -0.042 175.908 175.900 0.084 0.000 0.965 321 Y CA -0.755 57.398 58.100 0.089 0.000 1.208 321 Y CB 0.069 38.561 38.460 0.053 0.000 1.132 321 Y HN 0.612 nan 8.280 nan 0.000 0.469 322 L N 5.137 126.081 121.223 -0.465 0.000 3.854 322 L HA -0.279 4.067 4.340 0.009 0.000 0.460 322 L C -0.626 176.148 176.870 -0.161 0.000 1.228 322 L CA 0.979 55.582 54.840 -0.396 0.000 0.760 322 L CB -0.555 41.118 42.059 -0.644 0.000 1.597 322 L HN 0.717 nan 8.230 nan 0.000 0.852 323 D N -0.087 120.283 120.400 -0.050 0.000 2.473 323 D HA 0.298 4.943 4.640 0.009 0.000 0.226 323 D C 1.078 177.377 176.300 -0.002 0.000 1.089 323 D CA -0.299 53.699 54.000 -0.002 0.000 0.883 323 D CB 1.475 42.292 40.800 0.028 0.000 1.029 323 D HN 0.013 nan 8.370 nan 0.000 0.517 324 V N 3.248 123.162 119.914 0.001 0.000 2.490 324 V HA -0.212 3.914 4.120 0.009 0.000 0.250 324 V C 2.394 178.540 176.094 0.088 0.000 1.061 324 V CA 1.713 64.028 62.300 0.025 0.000 1.064 324 V CB -0.554 31.261 31.823 -0.014 0.000 0.670 324 V HN 0.546 nan 8.190 nan 0.000 0.461 325 T N 0.128 114.737 114.554 0.090 0.000 2.708 325 T HA -0.161 4.195 4.350 0.009 0.000 0.266 325 T C 1.950 176.770 174.700 0.200 0.000 1.037 325 T CA 1.708 63.927 62.100 0.199 0.000 1.146 325 T CB -0.251 68.716 68.868 0.165 0.000 0.865 325 T HN 0.315 nan 8.240 nan 0.000 0.435 326 V N 1.541 121.469 119.914 0.023 0.000 2.515 326 V HA -0.092 4.033 4.120 0.009 0.000 0.250 326 V C 2.813 178.913 176.094 0.010 0.000 1.058 326 V CA 1.419 63.671 62.300 -0.081 0.000 1.064 326 V CB -1.110 30.532 31.823 -0.301 0.000 0.675 326 V HN 0.519 nan 8.190 nan 0.000 0.461 327 A N -0.912 121.950 122.820 0.069 0.000 1.898 327 A HA -0.237 4.089 4.320 0.009 0.000 0.216 327 A C 2.159 179.861 177.584 0.197 0.000 1.181 327 A CA 1.765 53.865 52.037 0.105 0.000 0.620 327 A CB -0.685 18.372 19.000 0.096 0.000 0.819 327 A HN 0.572 nan 8.150 nan 0.000 0.442 328 Y N 0.282 120.658 120.300 0.126 0.000 2.242 328 Y HA -0.107 4.449 4.550 0.009 0.000 0.291 328 Y C 2.462 178.525 175.900 0.273 0.000 1.137 328 Y CA 1.612 59.826 58.100 0.190 0.000 1.181 328 Y CB -0.397 38.169 38.460 0.176 0.000 0.989 328 Y HN 0.332 nan 8.280 nan 0.000 0.527 329 R N -0.197 120.453 120.500 0.250 0.000 2.080 329 R HA -0.207 4.139 4.340 0.009 0.000 0.236 329 R C 2.192 178.422 176.300 -0.117 0.000 1.137 329 R CA 1.939 57.981 56.100 -0.096 0.000 0.943 329 R CB -0.096 29.967 30.300 -0.396 0.000 0.846 329 R HN 0.299 nan 8.270 nan 0.000 0.431 330 Q N 0.106 119.874 119.800 -0.054 0.000 2.112 330 Q HA -0.171 4.174 4.340 0.009 0.000 0.206 330 Q C 2.071 178.054 176.000 -0.028 0.000 0.987 330 Q CA 1.902 57.682 55.803 -0.038 0.000 0.858 330 Q CB -0.639 28.104 28.738 0.008 0.000 0.905 330 Q HN 0.466 nan 8.270 nan 0.000 0.420 331 A N 0.550 123.371 122.820 0.002 0.000 1.902 331 A HA -0.182 4.144 4.320 0.009 0.000 0.217 331 A C 2.593 180.109 177.584 -0.113 0.000 1.181 331 A CA 1.542 53.592 52.037 0.021 0.000 0.623 331 A CB -1.029 18.041 19.000 0.116 0.000 0.818 331 A HN 0.488 nan 8.150 nan 0.000 0.443 332 C N -0.742 118.414 119.300 -0.241 0.000 2.429 332 C HA -0.073 4.393 4.460 0.009 0.000 0.277 332 C C 2.632 177.485 174.990 -0.228 0.000 1.262 332 C CA 1.030 59.887 59.018 -0.268 0.000 1.733 332 C CB -1.581 26.004 27.740 -0.259 0.000 2.010 332 C HN 0.622 nan 8.230 nan 0.000 0.483 333 L N 1.093 122.191 121.223 -0.208 0.000 2.083 333 L HA -0.134 4.211 4.340 0.009 0.000 0.209 333 L C 2.395 179.185 176.870 -0.133 0.000 1.083 333 L CA 1.253 55.970 54.840 -0.205 0.000 0.752 333 L CB -0.728 41.187 42.059 -0.240 0.000 0.899 333 L HN 0.412 nan 8.230 nan 0.000 0.433 334 N N 0.360 119.002 118.700 -0.098 0.000 2.120 334 N HA -0.164 4.582 4.740 0.009 0.000 0.188 334 N C 1.884 177.256 175.510 -0.229 0.000 1.024 334 N CA 1.597 54.633 53.050 -0.023 0.000 0.852 334 N CB -0.275 38.290 38.487 0.130 0.000 1.003 334 N HN 0.325 nan 8.380 nan 0.000 0.424 335 A N 1.148 123.589 122.820 -0.633 0.000 1.902 335 A HA -0.050 4.276 4.320 0.009 0.000 0.217 335 A C 2.372 179.714 177.584 -0.403 0.000 1.181 335 A CA 0.824 52.164 52.037 -1.163 0.000 0.623 335 A CB -0.607 17.801 19.000 -0.986 0.000 0.818 335 A HN 0.197 nan 8.150 nan 0.000 0.443 336 I N -0.431 120.020 120.570 -0.198 0.000 2.142 336 I HA -0.227 3.948 4.170 0.009 0.000 0.240 336 I C 2.498 178.654 176.117 0.065 0.000 1.078 336 I CA 1.335 62.620 61.300 -0.027 0.000 1.343 336 I CB -0.358 37.635 38.000 -0.012 0.000 1.046 336 I HN 0.276 nan 8.210 nan 0.000 0.405 337 E N 0.160 120.389 120.200 0.048 0.000 2.130 337 E HA -0.292 4.063 4.350 0.009 0.000 0.196 337 E C 1.963 178.671 176.600 0.180 0.000 0.998 337 E CA 1.626 58.087 56.400 0.103 0.000 0.806 337 E CB -0.562 29.190 29.700 0.087 0.000 0.738 337 E HN 0.576 nan 8.360 nan 0.000 0.459 338 Y N 0.877 121.236 120.300 0.097 0.000 2.163 338 Y HA -0.147 4.408 4.550 0.009 0.000 0.288 338 Y C 2.332 178.425 175.900 0.320 0.000 1.136 338 Y CA 1.327 59.568 58.100 0.235 0.000 1.147 338 Y CB -0.242 38.435 38.460 0.363 0.000 0.987 338 Y HN -0.053 nan 8.280 nan 0.000 0.509 339 L N 0.100 121.587 121.223 0.442 0.000 2.083 339 L HA -0.262 4.084 4.340 0.009 0.000 0.209 339 L C 2.315 179.467 176.870 0.471 0.000 1.083 339 L CA 1.641 56.755 54.840 0.455 0.000 0.752 339 L CB -0.460 41.775 42.059 0.293 0.000 0.899 339 L HN 0.151 nan 8.230 nan 0.000 0.433 340 K N -0.245 120.340 120.400 0.309 0.000 2.211 340 K HA -0.155 4.171 4.320 0.009 0.000 0.204 340 K C 1.877 178.563 176.600 0.143 0.000 1.047 340 K CA 0.894 57.322 56.287 0.235 0.000 0.935 340 K CB 0.057 32.657 32.500 0.167 0.000 0.728 340 K HN 0.095 nan 8.250 nan 0.000 0.452 341 K N -0.228 120.218 120.400 0.076 0.000 2.439 341 K HA -0.059 4.266 4.320 0.009 0.000 0.197 341 K C 1.139 177.579 176.600 -0.267 0.000 1.041 341 K CA 1.010 57.214 56.287 -0.138 0.000 0.970 341 K CB 0.047 32.367 32.500 -0.300 0.000 0.773 341 K HN 0.174 nan 8.250 nan 0.000 0.479 342 F N -0.484 119.465 119.950 -0.001 0.000 2.695 342 F HA 0.186 4.719 4.527 0.010 0.000 0.303 342 F C 1.465 177.191 175.800 -0.123 0.000 1.091 342 F CA 0.439 58.431 58.000 -0.015 0.000 1.300 342 F CB 0.815 39.905 39.000 0.151 0.000 1.071 342 F HN 0.192 nan 8.300 nan 0.000 0.578 343 G N -1.038 107.790 108.800 0.048 0.000 2.211 343 G HA2 -0.255 3.711 3.960 0.009 0.000 0.201 343 G HA3 -0.255 3.711 3.960 0.009 0.000 0.201 343 G C 0.013 174.891 174.900 -0.037 0.000 0.997 343 G CA -0.730 44.337 45.100 -0.054 0.000 0.652 343 G HN 0.235 nan 8.290 nan 0.000 0.500 344 Y N 2.726 123.142 120.300 0.194 0.000 2.497 344 Y HA 0.390 4.946 4.550 0.009 0.000 0.334 344 Y C 1.615 177.619 175.900 0.175 0.000 1.199 344 Y CA 0.440 58.661 58.100 0.202 0.000 1.425 344 Y CB 0.808 39.421 38.460 0.255 0.000 1.291 344 Y HN 0.377 nan 8.280 nan 0.000 0.562 345 S N 1.354 117.253 115.700 0.332 0.000 2.596 345 S HA 0.127 4.602 4.470 0.009 0.000 0.260 345 S C 1.462 176.253 174.600 0.318 0.000 1.336 345 S CA -0.397 57.971 58.200 0.280 0.000 0.993 345 S CB 1.053 64.404 63.200 0.253 0.000 0.923 345 S HN 0.934 nan 8.310 nan 0.000 0.567 346 G N 0.512 109.517 108.800 0.342 0.000 2.432 346 G HA2 0.048 4.014 3.960 0.009 0.000 0.219 346 G HA3 0.048 4.014 3.960 0.009 0.000 0.219 346 G C 1.521 176.594 174.900 0.289 0.000 1.135 346 G CA 0.708 46.063 45.100 0.426 0.000 0.767 346 G HN 1.101 nan 8.290 nan 0.000 0.550 347 A N 0.366 123.386 122.820 0.334 0.000 1.897 347 A HA -0.014 4.311 4.320 0.009 0.000 0.215 347 A C 2.299 180.069 177.584 0.310 0.000 1.181 347 A CA 1.769 53.977 52.037 0.286 0.000 0.620 347 A CB -0.418 18.846 19.000 0.439 0.000 0.821 347 A HN 0.415 nan 8.150 nan 0.000 0.443 348 Q N -0.507 119.456 119.800 0.272 0.000 2.077 348 Q HA -0.196 4.150 4.340 0.009 0.000 0.206 348 Q C 2.417 178.520 176.000 0.173 0.000 0.989 348 Q CA 1.699 57.651 55.803 0.248 0.000 0.853 348 Q CB -0.411 28.531 28.738 0.340 0.000 0.907 348 Q HN 0.694 nan 8.270 nan 0.000 0.418 349 A N 0.068 122.980 122.820 0.153 0.000 1.898 349 A HA -0.208 4.118 4.320 0.009 0.000 0.216 349 A C 1.914 179.551 177.584 0.089 0.000 1.181 349 A CA 1.314 53.404 52.037 0.087 0.000 0.620 349 A CB -0.799 18.272 19.000 0.119 0.000 0.819 349 A HN 0.501 nan 8.150 nan 0.000 0.442 350 Y N 0.853 121.062 120.300 -0.152 0.000 2.200 350 Y HA -0.114 4.442 4.550 0.009 0.000 0.290 350 Y C 2.837 178.673 175.900 -0.108 0.000 1.137 350 Y CA 1.129 59.040 58.100 -0.315 0.000 1.163 350 Y CB -0.881 37.007 38.460 -0.954 0.000 0.988 350 Y HN 0.327 nan 8.280 nan 0.000 0.518 351 S N -0.370 115.390 115.700 0.100 0.000 2.368 351 S HA -0.154 4.321 4.470 0.009 0.000 0.225 351 S C 2.103 176.816 174.600 0.190 0.000 1.030 351 S CA 1.219 59.544 58.200 0.209 0.000 0.999 351 S CB -0.712 62.694 63.200 0.342 0.000 0.844 351 S HN 0.391 nan 8.310 nan 0.000 0.459 352 L N 2.004 123.341 121.223 0.191 0.000 2.013 352 L HA -0.039 4.307 4.340 0.009 0.000 0.212 352 L C 2.172 179.061 176.870 0.032 0.000 1.073 352 L CA 1.805 56.732 54.840 0.146 0.000 0.753 352 L CB -0.870 41.232 42.059 0.073 0.000 0.890 352 L HN 0.410 nan 8.230 nan 0.000 0.432 353 L N -1.423 119.816 121.223 0.026 0.000 2.201 353 L HA -0.102 4.244 4.340 0.009 0.000 0.212 353 L C 2.298 179.154 176.870 -0.025 0.000 1.105 353 L CA 1.014 55.855 54.840 0.001 0.000 0.775 353 L CB -1.167 40.907 42.059 0.025 0.000 0.913 353 L HN 0.454 nan 8.230 nan 0.000 0.440 354 G N -0.782 107.992 108.800 -0.043 0.000 2.623 354 G HA2 -0.124 3.842 3.960 0.009 0.000 0.214 354 G HA3 -0.124 3.842 3.960 0.009 0.000 0.214 354 G C 1.571 176.390 174.900 -0.135 0.000 1.138 354 G CA 1.065 46.112 45.100 -0.089 0.000 0.794 354 G HN 0.452 nan 8.290 nan 0.000 0.535 355 T N -1.953 112.519 114.554 -0.136 0.000 3.114 355 T HA 0.543 4.899 4.350 0.009 0.000 0.240 355 T C 1.471 176.010 174.700 -0.270 0.000 0.983 355 T CA 0.623 62.580 62.100 -0.239 0.000 1.151 355 T CB -0.106 68.531 68.868 -0.384 0.000 0.974 355 T HN 0.310 nan 8.240 nan 0.000 0.442 356 A N 3.679 126.272 122.820 -0.379 0.000 2.425 356 A HA 0.501 4.827 4.320 0.009 0.000 0.242 356 A C -2.052 175.253 177.584 -0.464 0.000 1.077 356 A CA -1.349 50.169 52.037 -0.866 0.000 0.781 356 A CB -0.234 18.296 19.000 -0.783 0.000 1.020 356 A HN 0.390 nan 8.150 nan 0.000 0.494 357 P HA 0.166 nan 4.420 nan 0.000 0.226 357 P C 0.087 177.373 177.300 -0.023 0.000 1.783 357 P CA -0.042 62.967 63.100 -0.150 0.000 0.980 357 P CB -0.829 30.834 31.700 -0.062 0.000 1.967 358 V N -0.769 119.126 119.914 -0.032 0.000 2.924 358 V HA 0.247 4.373 4.120 0.009 0.000 0.305 358 V C 0.074 176.175 176.094 0.010 0.000 1.073 358 V CA -0.198 62.145 62.300 0.073 0.000 1.098 358 V CB 0.487 32.355 31.823 0.075 0.000 1.000 358 V HN 0.127 nan 8.190 nan 0.000 0.484 359 Q N 2.339 122.130 119.800 -0.014 0.000 2.274 359 Q HA 0.660 5.005 4.340 0.009 0.000 0.260 359 Q C -0.037 175.903 176.000 -0.099 0.000 0.974 359 Q CA 0.059 55.712 55.803 -0.250 0.000 0.876 359 Q CB 1.977 30.305 28.738 -0.684 0.000 1.297 359 Q HN 1.155 nan 8.270 nan 0.000 0.446 360 G N 2.013 110.698 108.800 -0.192 0.000 2.574 360 G HA2 0.491 4.457 3.960 0.009 0.000 0.306 360 G HA3 0.491 4.457 3.960 0.009 0.000 0.306 360 G C -0.875 173.823 174.900 -0.337 0.000 1.334 360 G CA -0.273 44.770 45.100 -0.096 0.000 0.954 360 G HN 0.470 nan 8.290 nan 0.000 0.500 361 H N 2.327 121.292 119.070 -0.174 0.000 2.492 361 H HA 0.283 4.844 4.556 0.009 0.000 0.345 361 H C -0.170 175.109 175.328 -0.082 0.000 1.136 361 H CA -0.440 55.509 56.048 -0.164 0.000 1.202 361 H CB 2.747 32.469 29.762 -0.068 0.000 1.524 361 H HN 0.306 nan 8.280 nan 0.000 0.506 362 I N 2.706 123.260 120.570 -0.027 0.000 2.227 362 I HA -0.019 4.156 4.170 0.009 0.000 0.297 362 I C 1.129 177.271 176.117 0.043 0.000 1.173 362 I CA 0.104 61.393 61.300 -0.019 0.000 1.356 362 I CB 0.264 38.215 38.000 -0.081 0.000 1.485 362 I HN 0.471 nan 8.210 nan 0.000 0.604 363 S N 3.118 118.871 115.700 0.089 0.000 2.371 363 S HA 0.063 4.538 4.470 0.009 0.000 0.224 363 S C 1.023 175.651 174.600 0.047 0.000 1.029 363 S CA 0.745 59.002 58.200 0.094 0.000 0.978 363 S CB 0.176 63.443 63.200 0.112 0.000 0.833 363 S HN 0.757 nan 8.310 nan 0.000 0.466 364 G N -0.261 108.558 108.800 0.031 0.000 2.719 364 G HA2 0.535 4.501 3.960 0.009 0.000 0.298 364 G HA3 0.535 4.501 3.960 0.009 0.000 0.298 364 G C -1.166 173.729 174.900 -0.008 0.000 1.433 364 G CA -0.262 44.844 45.100 0.009 0.000 1.034 364 G HN 0.095 nan 8.290 nan 0.000 0.517 365 V N 3.041 122.941 119.914 -0.023 0.000 2.967 365 V HA 0.247 4.372 4.120 0.009 0.000 0.364 365 V C 0.756 176.814 176.094 -0.060 0.000 1.373 365 V CA 0.645 62.917 62.300 -0.047 0.000 1.193 365 V CB 0.527 32.323 31.823 -0.046 0.000 1.236 365 V HN 1.106 nan 8.190 nan 0.000 0.582 366 V N -4.029 115.857 119.914 -0.046 0.000 3.332 366 V HA 0.454 4.580 4.120 0.009 0.000 0.263 366 V C 0.536 176.614 176.094 -0.026 0.000 1.562 366 V CA 0.294 62.573 62.300 -0.036 0.000 1.040 366 V CB 0.318 32.133 31.823 -0.014 0.000 0.857 366 V HN 0.368 nan 8.190 nan 0.000 0.428 367 D N 4.397 124.783 120.400 -0.022 0.000 2.671 367 D HA 0.217 4.862 4.640 0.009 0.000 0.228 367 D C 0.802 177.102 176.300 -0.001 0.000 1.102 367 D CA 0.489 54.486 54.000 -0.004 0.000 1.044 367 D CB 0.631 41.432 40.800 0.002 0.000 1.113 367 D HN 0.633 nan 8.370 nan 0.000 0.480 368 V N 0.510 120.429 119.914 0.009 0.000 2.726 368 V HA -0.037 4.089 4.120 0.009 0.000 0.304 368 V C -0.946 175.193 176.094 0.076 0.000 1.115 368 V CA -0.694 61.637 62.300 0.051 0.000 1.264 368 V CB 0.213 32.131 31.823 0.158 0.000 0.867 368 V HN 0.207 nan 8.190 nan 0.000 0.498 369 P HA 0.145 nan 4.420 nan 0.000 0.257 369 P C -0.025 177.273 177.300 -0.003 0.000 1.241 369 P CA 0.069 63.235 63.100 0.110 0.000 0.816 369 P CB 0.314 32.123 31.700 0.181 0.000 1.150 370 N N 1.108 119.810 118.700 0.004 0.000 2.434 370 N HA 0.359 5.105 4.740 0.009 0.000 0.272 370 N C 0.043 175.536 175.510 -0.029 0.000 1.040 370 N CA -0.217 52.832 53.050 -0.002 0.000 0.956 370 N CB 1.458 39.960 38.487 0.025 0.000 1.108 370 N HN 0.056 nan 8.380 nan 0.000 0.481 371 A N 1.234 124.031 122.820 -0.039 0.000 2.386 371 A HA 0.287 4.613 4.320 0.009 0.000 0.248 371 A C 0.059 177.652 177.584 0.014 0.000 1.082 371 A CA -0.353 51.669 52.037 -0.024 0.000 0.789 371 A CB 0.375 19.357 19.000 -0.029 0.000 1.025 371 A HN 0.733 nan 8.150 nan 0.000 0.490 372 C N 1.891 121.206 119.300 0.025 0.000 2.301 372 C HA 0.759 5.225 4.460 0.009 0.000 0.323 372 C C 0.345 175.384 174.990 0.082 0.000 1.265 372 C CA 0.128 59.177 59.018 0.052 0.000 1.503 372 C CB -0.513 27.253 27.740 0.043 0.000 2.195 372 C HN 1.130 nan 8.230 nan 0.000 0.477 373 A N 4.498 127.392 122.820 0.124 0.000 2.350 373 A HA 0.902 5.227 4.320 0.009 0.000 0.324 373 A C 0.001 177.737 177.584 0.253 0.000 1.118 373 A CA -0.271 51.879 52.037 0.189 0.000 0.783 373 A CB 1.171 20.316 19.000 0.242 0.000 1.236 373 A HN 1.013 nan 8.150 nan 0.000 0.457 374 T N 0.335 115.085 114.554 0.327 0.000 2.863 374 T HA 0.643 4.999 4.350 0.009 0.000 0.285 374 T C -0.666 174.372 174.700 0.563 0.000 1.009 374 T CA -0.746 61.590 62.100 0.393 0.000 0.989 374 T CB 1.390 70.490 68.868 0.387 0.000 1.004 374 T HN 0.678 nan 8.240 nan 0.000 0.455 375 L N 3.348 124.878 121.223 0.511 0.000 2.325 375 L HA 0.562 4.907 4.340 0.009 0.000 0.281 375 L C -1.910 175.309 176.870 0.582 0.000 1.004 375 L CA -0.605 54.539 54.840 0.507 0.000 0.823 375 L CB 0.978 43.177 42.059 0.234 0.000 1.236 375 L HN 0.845 nan 8.230 nan 0.000 0.415 376 W N 6.352 127.714 121.300 0.104 0.000 2.294 376 W HA 0.425 5.090 4.660 0.009 0.000 0.314 376 W C -0.416 176.224 176.519 0.203 0.000 1.044 376 W CA -1.113 56.244 57.345 0.019 0.000 1.284 376 W CB 1.031 30.217 29.460 -0.457 0.000 1.231 376 W HN 0.272 nan 8.180 nan 0.000 0.419 377 L N 7.742 129.281 121.223 0.527 0.000 2.262 377 L HA 0.561 4.906 4.340 0.009 0.000 0.288 377 L C -2.123 175.013 176.870 0.444 0.000 1.035 377 L CA -2.534 52.563 54.840 0.428 0.000 0.820 377 L CB 0.752 43.037 42.059 0.376 0.000 1.204 377 L HN 0.068 nan 8.230 nan 0.000 0.424 378 P HA 0.112 nan 4.420 nan 0.000 0.276 378 P C 0.458 177.722 177.300 -0.060 0.000 1.253 378 P CA -0.190 62.852 63.100 -0.097 0.000 0.766 378 P CB 0.607 32.172 31.700 -0.224 0.000 0.845 379 T N -0.020 114.512 114.554 -0.036 0.000 3.072 379 T HA -0.087 4.269 4.350 0.009 0.000 0.266 379 T C 1.152 175.859 174.700 0.010 0.000 1.127 379 T CA 0.864 63.011 62.100 0.078 0.000 1.107 379 T CB -0.561 68.304 68.868 -0.005 0.000 0.910 379 T HN 0.199 nan 8.240 nan 0.000 0.513 380 E N 1.589 121.681 120.200 -0.181 0.000 2.268 380 E HA 0.044 4.399 4.350 0.009 0.000 0.195 380 E C 1.985 178.405 176.600 -0.300 0.000 0.995 380 E CA 0.926 57.193 56.400 -0.221 0.000 0.836 380 E CB -0.634 28.915 29.700 -0.252 0.000 0.763 380 E HN 0.887 nan 8.360 nan 0.000 0.491 381 I N -2.202 118.097 120.570 -0.452 0.000 3.111 381 I HA 0.034 4.209 4.170 0.009 0.000 0.272 381 I C -0.075 175.790 176.117 -0.420 0.000 1.268 381 I CA 0.265 61.300 61.300 -0.442 0.000 1.467 381 I CB -0.017 37.654 38.000 -0.548 0.000 1.087 381 I HN -0.214 nan 8.210 nan 0.000 0.467 382 F N 2.714 122.555 119.950 -0.182 0.000 2.399 382 F HA 0.257 4.790 4.527 0.010 0.000 0.334 382 F C 0.835 176.518 175.800 -0.195 0.000 1.097 382 F CA -1.046 56.791 58.000 -0.272 0.000 1.076 382 F CB 0.829 39.419 39.000 -0.683 0.000 1.162 382 F HN 0.032 nan 8.300 nan 0.000 0.495 383 D N 0.752 121.247 120.400 0.159 0.000 2.370 383 D HA 0.127 4.773 4.640 0.009 0.000 0.230 383 D C -0.612 175.879 176.300 0.318 0.000 1.143 383 D CA 0.035 54.155 54.000 0.200 0.000 0.834 383 D CB -0.764 40.153 40.800 0.194 0.000 0.944 383 D HN 0.259 nan 8.370 nan 0.000 0.504 384 F N -2.558 117.483 119.950 0.151 0.000 2.645 384 F HA 0.471 5.003 4.527 0.009 0.000 0.310 384 F C -0.930 174.906 175.800 0.061 0.000 1.102 384 F CA -1.759 56.299 58.000 0.096 0.000 0.952 384 F CB 1.016 40.071 39.000 0.091 0.000 1.326 384 F HN -0.317 nan 8.300 nan 0.000 0.456 385 D N 2.277 122.767 120.400 0.151 0.000 2.339 385 D HA 0.237 4.883 4.640 0.009 0.000 0.256 385 D C 0.615 176.909 176.300 -0.011 0.000 1.214 385 D CA -0.198 53.819 54.000 0.028 0.000 0.877 385 D CB 1.007 41.862 40.800 0.091 0.000 1.111 385 D HN 0.683 nan 8.370 nan 0.000 0.478 386 I N 0.325 120.739 120.570 -0.261 0.000 3.928 386 I HA 0.274 4.450 4.170 0.009 0.000 0.335 386 I C 0.298 176.408 176.117 -0.012 0.000 1.325 386 I CA -0.723 60.299 61.300 -0.463 0.000 1.107 386 I CB -0.152 37.272 38.000 -0.961 0.000 1.014 386 I HN 0.002 nan 8.210 nan 0.000 0.400 387 N N 3.624 122.360 118.700 0.061 0.000 2.479 387 N HA 0.236 4.982 4.740 0.009 0.000 0.257 387 N C -2.265 173.387 175.510 0.238 0.000 1.232 387 N CA -0.874 52.251 53.050 0.126 0.000 0.920 387 N CB 0.224 38.743 38.487 0.052 0.000 1.105 387 N HN 0.079 nan 8.380 nan 0.000 0.444 388 P HA 0.105 nan 4.420 nan 0.000 0.271 388 P C -0.135 177.239 177.300 0.122 0.000 1.216 388 P CA -0.104 63.124 63.100 0.212 0.000 0.771 388 P CB 0.525 32.337 31.700 0.186 0.000 0.864 389 T N -1.748 112.866 114.554 0.101 0.000 2.888 389 T HA 0.626 4.981 4.350 0.009 0.000 0.288 389 T C 1.123 175.847 174.700 0.039 0.000 1.063 389 T CA -0.339 61.799 62.100 0.063 0.000 1.010 389 T CB 1.344 70.251 68.868 0.064 0.000 1.214 389 T HN 0.153 nan 8.240 nan 0.000 0.533 390 A N 0.081 122.917 122.820 0.027 0.000 2.024 390 A HA -0.011 4.314 4.320 0.009 0.000 0.220 390 A C 1.925 179.512 177.584 0.006 0.000 1.164 390 A CA 1.697 53.743 52.037 0.015 0.000 0.643 390 A CB -1.022 17.985 19.000 0.012 0.000 0.806 390 A HN 0.885 nan 8.150 nan 0.000 0.451 391 E N -1.334 118.869 120.200 0.005 0.000 2.435 391 E HA 0.364 4.720 4.350 0.009 0.000 0.195 391 E C 1.072 177.655 176.600 -0.029 0.000 1.029 391 E CA 0.767 57.161 56.400 -0.009 0.000 0.865 391 E CB 0.052 29.748 29.700 -0.006 0.000 0.833 391 E HN 0.795 nan 8.360 nan 0.000 0.510 392 G N 1.129 109.912 108.800 -0.028 0.000 2.760 392 G HA2 -0.184 3.782 3.960 0.009 0.000 0.246 392 G HA3 -0.184 3.782 3.960 0.009 0.000 0.246 392 G C -2.348 172.477 174.900 -0.125 0.000 1.359 392 G CA -0.555 44.502 45.100 -0.073 0.000 0.861 392 G HN 0.081 nan 8.290 nan 0.000 0.541 393 P HA 0.457 nan 4.420 nan 0.000 0.279 393 P C -0.605 176.495 177.300 -0.333 0.000 1.282 393 P CA -0.195 62.611 63.100 -0.489 0.000 0.788 393 P CB 0.966 32.005 31.700 -1.101 0.000 1.139 394 Q N -0.571 119.033 119.800 -0.326 0.000 2.331 394 Q HA 0.302 4.648 4.340 0.009 0.000 0.272 394 Q C -0.904 174.978 176.000 -0.197 0.000 1.062 394 Q CA -0.834 54.858 55.803 -0.185 0.000 0.806 394 Q CB 1.939 30.630 28.738 -0.078 0.000 1.312 394 Q HN 0.125 nan 8.270 nan 0.000 0.431 395 K N 3.226 123.525 120.400 -0.168 0.000 2.110 395 K HA 0.168 4.494 4.320 0.009 0.000 0.260 395 K C 0.438 176.942 176.600 -0.160 0.000 1.126 395 K CA 0.286 56.482 56.287 -0.152 0.000 1.005 395 K CB -0.096 32.331 32.500 -0.121 0.000 1.336 395 K HN 0.571 nan 8.250 nan 0.000 0.369 396 I N 2.568 123.009 120.570 -0.215 0.000 3.030 396 I HA 0.017 4.192 4.170 0.009 0.000 0.270 396 I C 0.046 175.944 176.117 -0.365 0.000 1.211 396 I CA 0.100 61.202 61.300 -0.331 0.000 1.479 396 I CB 0.447 38.117 38.000 -0.549 0.000 1.105 396 I HN 0.470 nan 8.210 nan 0.000 0.447 397 I N 1.971 122.323 120.570 -0.363 0.000 2.311 397 I HA -0.022 4.154 4.170 0.009 0.000 0.297 397 I C 1.946 177.954 176.117 -0.182 0.000 1.131 397 I CA 0.328 61.437 61.300 -0.319 0.000 1.289 397 I CB -0.082 37.619 38.000 -0.499 0.000 1.446 397 I HN 0.222 nan 8.210 nan 0.000 0.524 398 T N 2.703 117.177 114.554 -0.134 0.000 2.788 398 T HA 0.070 4.425 4.350 0.009 0.000 0.268 398 T C 1.068 175.734 174.700 -0.056 0.000 1.044 398 T CA 0.777 62.825 62.100 -0.086 0.000 1.139 398 T CB -0.159 68.669 68.868 -0.067 0.000 0.867 398 T HN 0.942 nan 8.240 nan 0.000 0.454 399 G N -0.522 108.251 108.800 -0.044 0.000 2.660 399 G HA2 0.358 4.323 3.960 0.009 0.000 0.247 399 G HA3 0.358 4.323 3.960 0.009 0.000 0.247 399 G C 0.609 175.509 174.900 -0.001 0.000 1.328 399 G CA 0.110 45.203 45.100 -0.012 0.000 0.884 399 G HN 1.731 nan 8.290 nan 0.000 0.531 400 G N -2.436 106.372 108.800 0.013 0.000 4.244 400 G HA2 0.069 4.034 3.960 0.009 0.000 0.222 400 G HA3 0.069 4.034 3.960 0.009 0.000 0.222 400 G C 0.740 175.659 174.900 0.032 0.000 1.665 400 G CA 0.878 45.988 45.100 0.016 0.000 1.315 400 G HN 2.180 nan 8.290 nan 0.000 0.637 401 V N 2.419 122.355 119.914 0.037 0.000 2.686 401 V HA 0.620 4.746 4.120 0.009 0.000 0.295 401 V C 0.256 176.404 176.094 0.091 0.000 1.055 401 V CA 0.588 62.924 62.300 0.061 0.000 1.050 401 V CB 1.514 33.368 31.823 0.052 0.000 0.984 401 V HN 0.716 nan 8.190 nan 0.000 0.482 402 D N 1.508 121.971 120.400 0.104 0.000 2.665 402 D HA 0.411 5.057 4.640 0.009 0.000 0.287 402 D C -1.181 175.149 176.300 0.049 0.000 1.266 402 D CA -0.665 53.398 54.000 0.104 0.000 0.830 402 D CB 1.928 42.785 40.800 0.094 0.000 1.356 402 D HN 0.259 nan 8.370 nan 0.000 0.437 403 L N 2.267 123.482 121.223 -0.014 0.000 2.416 403 L HA 0.303 4.649 4.340 0.009 0.000 0.272 403 L C -1.809 174.945 176.870 -0.194 0.000 1.161 403 L CA -0.759 53.948 54.840 -0.221 0.000 0.845 403 L CB 0.033 41.971 42.059 -0.201 0.000 1.119 403 L HN 0.213 nan 8.230 nan 0.000 0.464 404 P HA 0.086 nan 4.420 nan 0.000 0.265 404 P C -0.708 176.519 177.300 -0.121 0.000 1.187 404 P CA 0.306 63.304 63.100 -0.170 0.000 0.766 404 P CB 0.505 32.085 31.700 -0.200 0.000 0.820 405 I N 1.114 121.657 120.570 -0.044 0.000 2.582 405 I HA 0.633 4.808 4.170 0.009 0.000 0.292 405 I C -1.251 174.877 176.117 0.018 0.000 1.066 405 I CA -0.947 60.356 61.300 0.004 0.000 1.053 405 I CB 1.822 39.860 38.000 0.064 0.000 1.241 405 I HN 0.308 nan 8.210 nan 0.000 0.421 406 A N 7.034 129.875 122.820 0.034 0.000 2.318 406 A HA 0.599 4.925 4.320 0.009 0.000 0.317 406 A C -0.668 176.952 177.584 0.060 0.000 1.159 406 A CA -0.640 51.420 52.037 0.037 0.000 0.799 406 A CB 1.125 20.144 19.000 0.030 0.000 1.194 406 A HN 0.658 nan 8.150 nan 0.000 0.479 407 Q N 1.313 121.144 119.800 0.051 0.000 2.432 407 Q HA 0.052 4.397 4.340 0.009 0.000 0.264 407 Q C -0.353 175.680 176.000 0.056 0.000 1.035 407 Q CA 0.259 56.094 55.803 0.055 0.000 0.908 407 Q CB 0.551 29.314 28.738 0.042 0.000 1.280 407 Q HN 0.691 nan 8.270 nan 0.000 0.455 408 D N 1.196 121.632 120.400 0.060 0.000 2.382 408 D HA 0.044 4.689 4.640 0.009 0.000 0.240 408 D C 0.248 176.574 176.300 0.042 0.000 1.146 408 D CA 0.239 54.274 54.000 0.058 0.000 0.897 408 D CB 0.794 41.631 40.800 0.062 0.000 1.197 408 D HN 0.193 nan 8.370 nan 0.000 0.432 409 K N 0.000 120.423 120.400 0.038 0.000 2.780 409 K HA 0.000 4.326 4.320 0.009 0.000 0.191 409 K CA 0.000 56.303 56.287 0.027 0.000 0.838 409 K CB 0.000 32.514 32.500 0.023 0.000 1.064 409 K HN 0.000 nan 8.250 nan 0.000 0.543