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 3bsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE HQVLFQGFNW ESWKQSGGWY NMMMGKVDDI AAAGVTHVWL PPPSHSVSNE DATA SEQUENCE GYMPGRLYDI DASKYGNAAE LKSLIGALHG KGVQAIADIV INHRCADYKD DATA SEQUENCE SRGIACIFEG GTSDGRLDWG PHMICRDDTK YSDGTANLDT GADFAAAPDI DATA SEQUENCE DHLNDRVQRE LKEWLLWLKS DLGFDAWRLD FARGYSPEMA KVYIDGTSPS DATA SEQUENCE LAVAEVWDNM ATGGDGKPNY DQDAHRQNLV NWVDKVGGAA SAGMVFDFTT DATA SEQUENCE KGILNAAVEG ELWRLIDPQG KAPGVMGWWP AKAVTFVDNH DTGSTQAMWP DATA SEQUENCE FPSDKVMQGY AYILTHPGIP CIFYDHFFNW GFKDQIAALV AIRKRNGITA DATA SEQUENCE TSALKILMHE GDAYVAEIDG KVVVKIGSRA DVGAVIPAGF VTSAHGNDYA DATA SEQUENCE VWEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.364 175.328 0.060 0.000 0.993 1 H CA 0.000 56.076 56.048 0.046 0.000 1.023 1 H CB 0.000 29.787 29.762 0.042 0.000 1.292 2 Q N 4.055 123.530 119.800 -0.541 0.000 2.638 2 Q HA 0.511 4.852 4.340 0.001 0.000 0.227 2 Q C -2.320 173.506 176.000 -0.291 0.000 0.842 2 Q CA -0.525 55.095 55.803 -0.305 0.000 1.095 2 Q CB 1.172 29.849 28.738 -0.101 0.000 1.595 2 Q HN 0.439 nan 8.270 nan 0.000 0.511 3 V N 3.900 123.691 119.914 -0.205 0.000 2.686 3 V HA 0.545 4.665 4.120 0.001 0.000 0.306 3 V C -0.688 175.462 176.094 0.094 0.000 1.065 3 V CA -0.774 61.494 62.300 -0.052 0.000 0.894 3 V CB 1.751 33.554 31.823 -0.033 0.000 1.004 3 V HN 0.721 nan 8.190 nan 0.000 0.424 4 L N 3.572 124.872 121.223 0.128 0.000 2.387 4 L HA 0.665 5.006 4.340 0.001 0.000 0.266 4 L C -0.796 176.280 176.870 0.342 0.000 1.059 4 L CA -0.128 54.852 54.840 0.233 0.000 0.801 4 L CB 1.380 43.549 42.059 0.184 0.000 1.223 4 L HN 0.651 nan 8.230 nan 0.000 0.456 5 F N 1.576 121.665 119.950 0.232 0.000 2.831 5 F HA 0.297 4.824 4.527 0.000 0.000 0.346 5 F C -0.279 175.707 175.800 0.310 0.000 1.224 5 F CA -0.623 57.498 58.000 0.201 0.000 1.048 5 F CB 1.015 40.059 39.000 0.073 0.000 1.339 5 F HN 0.500 nan 8.300 nan 0.000 0.514 6 Q N 4.245 124.092 119.800 0.077 0.000 2.325 6 Q HA 0.283 4.624 4.340 0.001 0.000 0.256 6 Q C 0.739 176.718 176.000 -0.036 0.000 1.142 6 Q CA 0.238 56.034 55.803 -0.010 0.000 0.902 6 Q CB 0.673 29.212 28.738 -0.331 0.000 1.350 6 Q HN 0.961 nan 8.270 nan 0.000 0.449 7 G N 5.149 114.222 108.800 0.455 0.000 3.471 7 G HA2 0.338 4.298 3.960 0.001 0.000 0.254 7 G HA3 0.338 4.298 3.960 0.001 0.000 0.254 7 G C -0.651 174.660 174.900 0.686 0.000 1.199 7 G CA -0.053 45.506 45.100 0.766 0.000 1.683 7 G HN 0.644 nan 8.290 nan 0.000 0.625 8 F N -1.660 118.262 119.950 -0.047 0.000 2.952 8 F HA 0.509 5.036 4.527 0.000 0.000 0.329 8 F C -1.556 174.007 175.800 -0.396 0.000 1.137 8 F CA -1.854 55.858 58.000 -0.480 0.000 0.889 8 F CB 0.542 39.138 39.000 -0.673 0.000 1.335 8 F HN 0.152 nan 8.300 nan 0.000 0.449 9 N N -0.494 117.986 118.700 -0.367 0.000 2.774 9 N HA 0.238 4.978 4.740 0.001 0.000 0.264 9 N C -0.026 175.671 175.510 0.311 0.000 1.415 9 N CA -0.845 52.176 53.050 -0.048 0.000 0.815 9 N CB 0.894 39.402 38.487 0.036 0.000 1.514 9 N HN 0.978 nan 8.380 nan 0.000 0.523 10 W N 0.398 121.822 121.300 0.206 0.000 2.289 10 W HA -0.258 4.402 4.660 0.001 0.000 0.331 10 W C 0.961 177.635 176.519 0.260 0.000 1.283 10 W CA 1.721 59.243 57.345 0.294 0.000 1.252 10 W CB 0.096 29.715 29.460 0.265 0.000 1.153 10 W HN 0.560 nan 8.180 nan 0.000 0.467 11 E N 0.237 120.599 120.200 0.270 0.000 2.265 11 E HA -0.159 4.191 4.350 0.001 0.000 0.196 11 E C 1.930 178.394 176.600 -0.227 0.000 0.996 11 E CA 1.294 57.684 56.400 -0.017 0.000 0.832 11 E CB -0.719 28.994 29.700 0.022 0.000 0.756 11 E HN 0.246 nan 8.360 nan 0.000 0.491 12 S N 1.425 116.983 115.700 -0.237 0.000 2.399 12 S HA -0.205 4.266 4.470 0.001 0.000 0.235 12 S C 1.584 176.020 174.600 -0.274 0.000 1.063 12 S CA 1.708 59.593 58.200 -0.525 0.000 1.070 12 S CB -0.665 61.800 63.200 -1.225 0.000 0.904 12 S HN 0.622 nan 8.310 nan 0.000 0.456 13 W N 2.151 123.165 121.300 -0.477 0.000 2.350 13 W HA -0.093 4.568 4.660 0.001 0.000 0.289 13 W C 1.270 177.616 176.519 -0.288 0.000 1.215 13 W CA 1.071 58.030 57.345 -0.644 0.000 1.236 13 W CB -0.875 28.076 29.460 -0.849 0.000 1.130 13 W HN 0.291 nan 8.180 nan 0.000 0.541 14 K N 0.834 120.493 120.400 -1.235 0.000 2.147 14 K HA -0.200 4.120 4.320 0.001 0.000 0.205 14 K C 1.059 177.402 176.600 -0.428 0.000 1.049 14 K CA 0.986 56.618 56.287 -1.092 0.000 0.936 14 K CB -0.493 31.389 32.500 -1.030 0.000 0.722 14 K HN -0.081 nan 8.250 nan 0.000 0.446 15 Q N 2.158 121.840 119.800 -0.197 0.000 3.042 15 Q HA -0.121 4.219 4.340 0.001 0.000 0.358 15 Q C -0.489 175.488 176.000 -0.039 0.000 1.064 15 Q CA 0.399 56.200 55.803 -0.004 0.000 1.188 15 Q CB -0.002 28.891 28.738 0.259 0.000 0.967 15 Q HN 0.079 nan 8.270 nan 0.000 0.414 16 S N 3.542 119.210 115.700 -0.054 0.000 2.563 16 S HA 0.334 4.805 4.470 0.001 0.000 0.294 16 S C 1.205 175.786 174.600 -0.032 0.000 1.279 16 S CA 0.942 59.114 58.200 -0.048 0.000 1.069 16 S CB -0.240 62.933 63.200 -0.045 0.000 0.828 16 S HN 1.307 nan 8.310 nan 0.000 0.497 17 G N 2.861 111.648 108.800 -0.022 0.000 2.217 17 G HA2 0.073 4.033 3.960 0.001 0.000 0.246 17 G HA3 0.073 4.033 3.960 0.001 0.000 0.246 17 G C 1.002 175.901 174.900 -0.002 0.000 0.990 17 G CA 0.186 45.278 45.100 -0.014 0.000 0.627 17 G HN 2.226 nan 8.290 nan 0.000 0.522 18 G N -1.869 106.932 108.800 0.003 0.000 3.067 18 G HA2 0.036 3.996 3.960 0.001 0.000 0.686 18 G HA3 0.036 3.996 3.960 0.001 0.000 0.686 18 G C 0.531 175.446 174.900 0.025 0.000 1.119 18 G CA 0.462 45.571 45.100 0.015 0.000 0.790 18 G HN 1.219 nan 8.290 nan 0.000 0.605 19 W N 2.820 124.029 121.300 -0.151 0.000 2.335 19 W HA -0.220 4.441 4.660 0.000 0.000 0.311 19 W C 1.852 178.358 176.519 -0.022 0.000 1.213 19 W CA 2.395 59.680 57.345 -0.100 0.000 1.274 19 W CB -0.186 29.258 29.460 -0.026 0.000 1.148 19 W HN 0.722 nan 8.180 nan 0.000 0.498 20 Y N 1.109 121.476 120.300 0.112 0.000 2.165 20 Y HA -0.267 4.284 4.550 0.001 0.000 0.286 20 Y C 2.481 178.308 175.900 -0.122 0.000 1.155 20 Y CA 1.602 59.690 58.100 -0.020 0.000 1.164 20 Y CB -1.683 36.814 38.460 0.062 0.000 0.978 20 Y HN 0.020 nan 8.280 nan 0.000 0.513 21 N N -0.417 118.320 118.700 0.061 0.000 2.120 21 N HA -0.175 4.566 4.740 0.001 0.000 0.188 21 N C 1.993 177.440 175.510 -0.106 0.000 1.024 21 N CA 1.359 54.401 53.050 -0.013 0.000 0.852 21 N CB -0.495 37.991 38.487 -0.002 0.000 1.003 21 N HN 0.313 nan 8.380 nan 0.000 0.424 22 M N 0.015 119.498 119.600 -0.196 0.000 2.296 22 M HA -0.009 4.471 4.480 0.001 0.000 0.265 22 M C 1.299 177.399 176.300 -0.333 0.000 1.064 22 M CA 1.025 56.165 55.300 -0.268 0.000 1.109 22 M CB -0.191 32.208 32.600 -0.336 0.000 1.396 22 M HN 0.008 nan 8.290 nan 0.000 0.430 23 M N 0.029 119.394 119.600 -0.392 0.000 2.254 23 M HA -0.107 4.374 4.480 0.001 0.000 0.265 23 M C 1.875 178.088 176.300 -0.146 0.000 1.066 23 M CA 1.008 56.126 55.300 -0.303 0.000 1.123 23 M CB -0.915 31.530 32.600 -0.258 0.000 1.388 23 M HN 0.277 nan 8.290 nan 0.000 0.425 24 M N -0.568 118.966 119.600 -0.111 0.000 2.337 24 M HA -0.114 4.366 4.480 0.001 0.000 0.261 24 M C 1.935 178.186 176.300 -0.081 0.000 1.067 24 M CA 1.316 56.570 55.300 -0.077 0.000 1.074 24 M CB -1.841 30.723 32.600 -0.060 0.000 1.395 24 M HN 0.320 nan 8.290 nan 0.000 0.431 25 G N -0.563 108.170 108.800 -0.112 0.000 2.920 25 G HA2 -0.074 3.886 3.960 0.001 0.000 0.208 25 G HA3 -0.074 3.886 3.960 0.001 0.000 0.208 25 G C 1.474 176.306 174.900 -0.114 0.000 1.159 25 G CA 0.144 45.179 45.100 -0.109 0.000 0.784 25 G HN 0.303 nan 8.290 nan 0.000 0.535 26 K N 0.411 120.744 120.400 -0.112 0.000 2.374 26 K HA 0.245 4.566 4.320 0.001 0.000 0.202 26 K C 1.970 178.601 176.600 0.050 0.000 1.040 26 K CA -0.106 56.154 56.287 -0.045 0.000 1.085 26 K CB 0.744 33.178 32.500 -0.111 0.000 0.873 26 K HN 0.197 nan 8.250 nan 0.000 0.539 27 V N 2.355 122.263 119.914 -0.010 0.000 2.233 27 V HA -0.289 3.831 4.120 0.001 0.000 0.247 27 V C 1.763 177.849 176.094 -0.015 0.000 1.050 27 V CA 2.236 64.520 62.300 -0.026 0.000 1.010 27 V CB -0.342 31.456 31.823 -0.041 0.000 0.637 27 V HN 0.303 nan 8.190 nan 0.000 0.444 28 D N -0.086 120.317 120.400 0.004 0.000 2.117 28 D HA -0.203 4.438 4.640 0.001 0.000 0.197 28 D C 1.843 178.169 176.300 0.042 0.000 0.987 28 D CA 1.645 55.653 54.000 0.014 0.000 0.829 28 D CB -0.503 40.307 40.800 0.016 0.000 0.961 28 D HN 0.448 nan 8.370 nan 0.000 0.460 29 D N 0.470 120.932 120.400 0.103 0.000 2.133 29 D HA -0.100 4.541 4.640 0.001 0.000 0.195 29 D C 2.219 178.598 176.300 0.131 0.000 0.997 29 D CA 0.677 54.791 54.000 0.191 0.000 0.840 29 D CB -0.113 40.921 40.800 0.390 0.000 0.947 29 D HN 0.226 nan 8.370 nan 0.000 0.452 30 I N 0.179 120.742 120.570 -0.010 0.000 2.233 30 I HA -0.197 3.973 4.170 0.001 0.000 0.243 30 I C 2.401 178.386 176.117 -0.219 0.000 1.093 30 I CA 0.881 61.980 61.300 -0.336 0.000 1.380 30 I CB -0.294 37.389 38.000 -0.528 0.000 1.067 30 I HN -0.017 nan 8.210 nan 0.000 0.413 31 A N 1.030 123.783 122.820 -0.112 0.000 1.845 31 A HA -0.168 4.152 4.320 0.001 0.000 0.215 31 A C 2.567 180.138 177.584 -0.022 0.000 1.195 31 A CA 1.944 53.945 52.037 -0.060 0.000 0.616 31 A CB -1.068 17.909 19.000 -0.038 0.000 0.832 31 A HN 0.408 nan 8.150 nan 0.000 0.443 32 A N -0.202 122.618 122.820 -0.000 0.000 1.986 32 A HA 0.079 4.399 4.320 0.001 0.000 0.220 32 A C 2.395 179.999 177.584 0.033 0.000 1.171 32 A CA 2.203 54.252 52.037 0.019 0.000 0.640 32 A CB -0.970 18.050 19.000 0.034 0.000 0.811 32 A HN 1.207 nan 8.150 nan 0.000 0.451 33 A N -2.208 120.638 122.820 0.043 0.000 2.121 33 A HA 0.327 4.647 4.320 0.001 0.000 0.218 33 A C 1.972 179.589 177.584 0.055 0.000 1.154 33 A CA 1.653 53.737 52.037 0.080 0.000 0.679 33 A CB -0.747 18.320 19.000 0.112 0.000 0.795 33 A HN 1.897 nan 8.150 nan 0.000 0.458 34 G N -2.619 106.207 108.800 0.044 0.000 2.211 34 G HA2 -0.149 3.811 3.960 0.001 0.000 0.201 34 G HA3 -0.149 3.811 3.960 0.001 0.000 0.201 34 G C 0.241 175.273 174.900 0.220 0.000 0.997 34 G CA -0.060 45.122 45.100 0.136 0.000 0.652 34 G HN 0.694 nan 8.290 nan 0.000 0.500 35 V N 1.436 121.386 119.914 0.061 0.000 3.139 35 V HA 0.446 4.567 4.120 0.001 0.000 0.307 35 V C 1.744 177.885 176.094 0.078 0.000 1.095 35 V CA 1.624 63.957 62.300 0.055 0.000 1.160 35 V CB 1.361 33.148 31.823 -0.060 0.000 1.003 35 V HN 0.880 nan 8.190 nan 0.000 0.489 36 T N -1.700 112.918 114.554 0.107 0.000 3.009 36 T HA 0.285 4.636 4.350 0.001 0.000 0.267 36 T C 0.059 174.740 174.700 -0.031 0.000 0.942 36 T CA -0.043 62.100 62.100 0.071 0.000 0.883 36 T CB 0.045 68.993 68.868 0.134 0.000 1.192 36 T HN 0.682 nan 8.240 nan 0.000 0.524 37 H N -0.205 118.911 119.070 0.076 0.000 2.894 37 H HA 0.754 5.310 4.556 0.000 0.000 0.367 37 H C -1.496 173.956 175.328 0.206 0.000 1.144 37 H CA -0.610 55.508 56.048 0.117 0.000 1.180 37 H CB 2.334 32.158 29.762 0.103 0.000 1.758 37 H HN 0.077 nan 8.280 nan 0.000 0.541 38 V N 2.099 122.222 119.914 0.347 0.000 2.588 38 V HA 0.156 4.276 4.120 0.001 0.000 0.304 38 V C -1.145 175.270 176.094 0.535 0.000 1.042 38 V CA -0.899 61.665 62.300 0.439 0.000 0.877 38 V CB 1.914 33.928 31.823 0.319 0.000 0.996 38 V HN 0.762 nan 8.190 nan 0.000 0.425 39 W N 7.122 128.663 121.300 0.401 0.000 2.308 39 W HA 0.717 5.378 4.660 0.002 0.000 0.311 39 W C -1.436 175.380 176.519 0.494 0.000 1.088 39 W CA -1.409 56.178 57.345 0.403 0.000 1.309 39 W CB 0.535 30.224 29.460 0.382 0.000 1.229 39 W HN 0.419 nan 8.180 nan 0.000 0.427 40 L N 9.512 131.128 121.223 0.655 0.000 2.331 40 L HA 0.529 4.870 4.340 0.001 0.000 0.275 40 L C -1.270 175.564 176.870 -0.059 0.000 1.022 40 L CA -2.263 52.756 54.840 0.298 0.000 0.812 40 L CB 1.708 43.975 42.059 0.346 0.000 1.257 40 L HN 0.276 nan 8.230 nan 0.000 0.435 41 P HA 0.072 nan 4.420 nan 0.000 0.273 41 P C -2.673 174.326 177.300 -0.501 0.000 1.258 41 P CA -1.195 61.212 63.100 -1.155 0.000 0.802 41 P CB -0.624 29.848 31.700 -2.048 0.000 1.040 42 P HA 0.104 nan 4.420 nan 0.000 0.270 42 P C -1.535 175.700 177.300 -0.108 0.000 1.242 42 P CA -0.906 62.051 63.100 -0.237 0.000 0.768 42 P CB -0.389 31.104 31.700 -0.346 0.000 0.820 43 P HA -0.061 nan 4.420 nan 0.000 0.225 43 P C 0.222 177.656 177.300 0.222 0.000 1.156 43 P CA 0.816 64.027 63.100 0.184 0.000 0.787 43 P CB 0.446 32.288 31.700 0.237 0.000 0.802 44 S N 0.061 115.871 115.700 0.182 0.000 2.596 44 S HA 0.046 4.516 4.470 0.001 0.000 0.260 44 S C 0.531 175.202 174.600 0.118 0.000 1.336 44 S CA -0.402 57.910 58.200 0.187 0.000 0.993 44 S CB -0.231 63.052 63.200 0.138 0.000 0.923 44 S HN 0.346 nan 8.310 nan 0.000 0.567 45 H N 0.847 119.953 119.070 0.060 0.000 2.848 45 H HA 0.299 4.855 4.556 0.001 0.000 0.341 45 H C -0.505 174.810 175.328 -0.023 0.000 1.060 45 H CA 0.353 56.414 56.048 0.023 0.000 1.444 45 H CB 0.499 30.273 29.762 0.019 0.000 1.446 45 H HN 0.374 nan 8.280 nan 0.000 0.583 46 S N 3.666 118.988 115.700 -0.629 0.000 2.547 46 S HA 0.243 4.713 4.470 0.001 0.000 0.281 46 S C 0.919 175.232 174.600 -0.479 0.000 1.118 46 S CA -0.678 57.188 58.200 -0.557 0.000 0.947 46 S CB 1.603 64.636 63.200 -0.279 0.000 1.053 46 S HN 0.515 nan 8.310 nan 0.000 0.482 47 V N 3.694 123.397 119.914 -0.351 0.000 2.282 47 V HA -0.079 4.042 4.120 0.001 0.000 0.249 47 V C 1.524 177.526 176.094 -0.155 0.000 1.057 47 V CA 2.216 64.420 62.300 -0.161 0.000 1.032 47 V CB -0.800 30.981 31.823 -0.070 0.000 0.645 47 V HN 0.944 nan 8.190 nan 0.000 0.447 48 S N -0.422 115.183 115.700 -0.159 0.000 2.669 48 S HA 0.211 4.681 4.470 0.001 0.000 0.270 48 S C 0.860 175.244 174.600 -0.360 0.000 1.225 48 S CA -0.483 57.594 58.200 -0.206 0.000 0.991 48 S CB 0.862 64.007 63.200 -0.092 0.000 0.987 48 S HN 0.365 nan 8.310 nan 0.000 0.552 49 N N 1.364 119.701 118.700 -0.605 0.000 2.124 49 N HA -0.066 4.674 4.740 0.001 0.000 0.188 49 N C 1.398 176.453 175.510 -0.758 0.000 1.045 49 N CA 1.429 53.915 53.050 -0.940 0.000 0.846 49 N CB -0.819 36.450 38.487 -2.031 0.000 1.020 49 N HN 0.724 nan 8.380 nan 0.000 0.432 50 E N 0.172 119.928 120.200 -0.740 0.000 2.339 50 E HA -0.054 4.296 4.350 0.001 0.000 0.201 50 E C 1.117 177.654 176.600 -0.104 0.000 1.015 50 E CA 1.000 57.207 56.400 -0.322 0.000 0.841 50 E CB -0.549 28.998 29.700 -0.256 0.000 0.754 50 E HN 0.574 nan 8.360 nan 0.000 0.508 51 G N -0.926 107.753 108.800 -0.201 0.000 2.141 51 G HA2 -0.315 3.645 3.960 0.001 0.000 0.231 51 G HA3 -0.315 3.645 3.960 0.001 0.000 0.231 51 G C 0.203 174.904 174.900 -0.332 0.000 0.984 51 G CA 0.111 45.067 45.100 -0.240 0.000 0.660 51 G HN 0.323 nan 8.290 nan 0.000 0.525 52 Y N -0.156 120.204 120.300 0.100 0.000 2.537 52 Y HA 0.533 5.084 4.550 0.001 0.000 0.303 52 Y C 1.697 177.682 175.900 0.142 0.000 1.176 52 Y CA 0.116 58.300 58.100 0.139 0.000 1.273 52 Y CB 0.536 39.142 38.460 0.245 0.000 1.110 52 Y HN 0.257 nan 8.280 nan 0.000 0.518 53 M N 1.564 121.241 119.600 0.129 0.000 3.189 53 M HA 0.248 4.728 4.480 0.001 0.000 0.365 53 M C -2.864 173.411 176.300 -0.041 0.000 1.447 53 M CA -1.739 53.640 55.300 0.133 0.000 0.739 53 M CB 0.221 32.887 32.600 0.110 0.000 1.411 53 M HN -0.128 nan 8.290 nan 0.000 0.494 54 P HA 0.104 nan 4.420 nan 0.000 0.265 54 P C 0.282 177.480 177.300 -0.170 0.000 1.187 54 P CA 0.779 63.760 63.100 -0.199 0.000 0.766 54 P CB 1.527 33.100 31.700 -0.212 0.000 0.820 55 G N 3.450 112.147 108.800 -0.172 0.000 2.506 55 G HA2 0.094 4.055 3.960 0.001 0.000 0.188 55 G HA3 0.094 4.055 3.960 0.001 0.000 0.188 55 G C -0.054 174.875 174.900 0.050 0.000 1.780 55 G CA -0.459 44.653 45.100 0.020 0.000 0.727 55 G HN 0.374 nan 8.290 nan 0.000 0.784 56 R N 2.083 122.802 120.500 0.364 0.000 2.606 56 R HA 0.212 4.552 4.340 0.001 0.000 0.276 56 R C 1.304 177.627 176.300 0.039 0.000 1.416 56 R CA -0.265 55.884 56.100 0.082 0.000 1.064 56 R CB 0.065 30.314 30.300 -0.085 0.000 1.117 56 R HN 0.307 nan 8.270 nan 0.000 0.543 57 L N 1.474 122.563 121.223 -0.225 0.000 2.042 57 L HA -0.243 4.097 4.340 0.001 0.000 0.210 57 L C 1.304 178.160 176.870 -0.024 0.000 1.076 57 L CA 1.692 56.293 54.840 -0.398 0.000 0.749 57 L CB -0.298 41.002 42.059 -1.265 0.000 0.893 57 L HN 0.610 nan 8.230 nan 0.000 0.432 58 Y N -0.997 119.310 120.300 0.011 0.000 2.583 58 Y HA -0.059 4.492 4.550 0.000 0.000 0.293 58 Y C 0.994 176.978 175.900 0.140 0.000 1.157 58 Y CA 0.056 58.190 58.100 0.055 0.000 1.315 58 Y CB -0.190 38.116 38.460 -0.256 0.000 1.021 58 Y HN 0.064 nan 8.280 nan 0.000 0.536 59 D N 0.722 121.266 120.400 0.240 0.000 2.470 59 D HA 0.054 4.695 4.640 0.001 0.000 0.226 59 D C 1.044 177.509 176.300 0.276 0.000 1.196 59 D CA 0.241 54.367 54.000 0.210 0.000 0.979 59 D CB 0.082 40.945 40.800 0.104 0.000 1.059 59 D HN 0.104 nan 8.370 nan 0.000 0.515 60 I N 2.034 122.801 120.570 0.329 0.000 2.400 60 I HA -0.149 4.022 4.170 0.001 0.000 0.248 60 I C 1.605 177.883 176.117 0.268 0.000 1.109 60 I CA 0.541 62.040 61.300 0.331 0.000 1.425 60 I CB -0.409 37.815 38.000 0.373 0.000 1.094 60 I HN 0.327 nan 8.210 nan 0.000 0.425 61 D N 1.749 122.286 120.400 0.228 0.000 2.158 61 D HA -0.183 4.458 4.640 0.001 0.000 0.197 61 D C 2.139 178.536 176.300 0.161 0.000 0.995 61 D CA 1.611 55.720 54.000 0.183 0.000 0.846 61 D CB -0.011 40.877 40.800 0.145 0.000 0.941 61 D HN 0.298 nan 8.370 nan 0.000 0.456 62 A N 0.765 123.680 122.820 0.158 0.000 2.131 62 A HA -0.105 4.215 4.320 0.001 0.000 0.220 62 A C 1.500 179.172 177.584 0.147 0.000 1.158 62 A CA 0.504 52.628 52.037 0.145 0.000 0.665 62 A CB -0.318 18.781 19.000 0.166 0.000 0.795 62 A HN 0.159 nan 8.150 nan 0.000 0.460 63 S N -0.148 115.654 115.700 0.171 0.000 2.558 63 S HA 0.056 4.527 4.470 0.001 0.000 0.293 63 S C 1.226 175.877 174.600 0.086 0.000 1.292 63 S CA -0.310 57.978 58.200 0.148 0.000 1.063 63 S CB 0.333 63.680 63.200 0.245 0.000 0.831 63 S HN 0.385 nan 8.310 nan 0.000 0.499 64 K N 3.777 124.165 120.400 -0.019 0.000 2.362 64 K HA -0.073 4.248 4.320 0.001 0.000 0.200 64 K C 1.171 177.715 176.600 -0.093 0.000 1.046 64 K CA 1.251 57.511 56.287 -0.046 0.000 0.952 64 K CB -0.283 32.160 32.500 -0.095 0.000 0.753 64 K HN 0.731 nan 8.250 nan 0.000 0.466 65 Y N 0.095 120.369 120.300 -0.044 0.000 2.286 65 Y HA 0.021 4.571 4.550 0.001 0.000 0.293 65 Y C 1.591 177.241 175.900 -0.416 0.000 1.124 65 Y CA 1.015 58.970 58.100 -0.242 0.000 1.178 65 Y CB 0.289 38.543 38.460 -0.344 0.000 1.010 65 Y HN 0.154 nan 8.280 nan 0.000 0.536 66 G N -0.820 107.984 108.800 0.007 0.000 2.341 66 G HA2 0.093 4.054 3.960 0.001 0.000 0.293 66 G HA3 0.093 4.054 3.960 0.001 0.000 0.293 66 G C -1.467 173.629 174.900 0.328 0.000 1.298 66 G CA -0.548 44.633 45.100 0.135 0.000 0.868 66 G HN 0.283 nan 8.290 nan 0.000 0.540 67 N N -1.104 117.787 118.700 0.318 0.000 2.725 67 N HA 0.621 5.362 4.740 0.001 0.000 0.312 67 N C 1.601 177.253 175.510 0.237 0.000 1.295 67 N CA -0.083 53.124 53.050 0.261 0.000 0.914 67 N CB 1.783 40.377 38.487 0.178 0.000 1.177 67 N HN 0.910 nan 8.380 nan 0.000 0.601 68 A N -0.053 122.876 122.820 0.182 0.000 1.908 68 A HA -0.097 4.223 4.320 0.001 0.000 0.218 68 A C 2.293 179.905 177.584 0.046 0.000 1.181 68 A CA 2.006 54.115 52.037 0.121 0.000 0.627 68 A CB -1.474 17.619 19.000 0.156 0.000 0.818 68 A HN 0.785 nan 8.150 nan 0.000 0.445 69 A N 0.165 123.025 122.820 0.066 0.000 1.841 69 A HA -0.217 4.104 4.320 0.001 0.000 0.216 69 A C 1.903 179.492 177.584 0.008 0.000 1.199 69 A CA 1.749 53.806 52.037 0.032 0.000 0.621 69 A CB -0.759 18.271 19.000 0.050 0.000 0.835 69 A HN 0.631 nan 8.150 nan 0.000 0.445 70 E N -0.692 119.545 120.200 0.062 0.000 2.153 70 E HA -0.177 4.174 4.350 0.001 0.000 0.194 70 E C 1.905 178.462 176.600 -0.071 0.000 0.988 70 E CA 1.044 57.487 56.400 0.072 0.000 0.811 70 E CB -0.282 29.551 29.700 0.221 0.000 0.746 70 E HN 0.438 nan 8.360 nan 0.000 0.466 71 L N 1.776 122.886 121.223 -0.189 0.000 1.994 71 L HA -0.204 4.137 4.340 0.001 0.000 0.208 71 L C 1.931 178.555 176.870 -0.411 0.000 1.071 71 L CA 1.910 56.413 54.840 -0.563 0.000 0.745 71 L CB -0.254 41.551 42.059 -0.423 0.000 0.892 71 L HN -0.076 nan 8.230 nan 0.000 0.431 72 K N -1.218 119.016 120.400 -0.276 0.000 2.002 72 K HA -0.189 4.132 4.320 0.001 0.000 0.209 72 K C 2.270 178.742 176.600 -0.213 0.000 1.048 72 K CA 1.604 57.736 56.287 -0.259 0.000 0.930 72 K CB -0.622 31.774 32.500 -0.174 0.000 0.714 72 K HN 0.344 nan 8.250 nan 0.000 0.438 73 S N 1.271 116.885 115.700 -0.143 0.000 2.389 73 S HA -0.199 4.272 4.470 0.001 0.000 0.231 73 S C 1.901 176.422 174.600 -0.133 0.000 1.052 73 S CA 1.598 59.736 58.200 -0.105 0.000 1.053 73 S CB -0.203 62.964 63.200 -0.055 0.000 0.886 73 S HN 0.310 nan 8.310 nan 0.000 0.456 74 L N 0.648 121.764 121.223 -0.178 0.000 2.162 74 L HA 0.334 4.675 4.340 0.001 0.000 0.205 74 L C 1.940 178.654 176.870 -0.261 0.000 1.086 74 L CA 1.432 56.160 54.840 -0.188 0.000 0.778 74 L CB -0.430 41.514 42.059 -0.191 0.000 0.928 74 L HN 0.390 nan 8.230 nan 0.000 0.446 75 I N -0.228 120.115 120.570 -0.377 0.000 2.546 75 I HA -0.092 4.078 4.170 0.001 0.000 0.255 75 I C 2.311 178.102 176.117 -0.543 0.000 1.163 75 I CA 1.011 61.994 61.300 -0.528 0.000 1.457 75 I CB -0.783 36.798 38.000 -0.698 0.000 1.092 75 I HN 0.427 nan 8.210 nan 0.000 0.434 76 G N 0.427 109.030 108.800 -0.327 0.000 2.448 76 G HA2 -0.119 3.841 3.960 0.001 0.000 0.218 76 G HA3 -0.119 3.841 3.960 0.001 0.000 0.218 76 G C 1.852 176.681 174.900 -0.119 0.000 1.135 76 G CA 0.691 45.680 45.100 -0.186 0.000 0.784 76 G HN 0.448 nan 8.290 nan 0.000 0.543 77 A N 0.620 123.361 122.820 -0.132 0.000 1.898 77 A HA 0.143 4.464 4.320 0.001 0.000 0.216 77 A C 2.384 179.920 177.584 -0.081 0.000 1.181 77 A CA 0.985 52.969 52.037 -0.087 0.000 0.620 77 A CB -0.360 18.590 19.000 -0.083 0.000 0.819 77 A HN 0.342 nan 8.150 nan 0.000 0.442 78 L N -1.502 119.643 121.223 -0.130 0.000 2.017 78 L HA -0.221 4.119 4.340 0.001 0.000 0.208 78 L C 2.539 179.388 176.870 -0.035 0.000 1.073 78 L CA 1.759 56.532 54.840 -0.113 0.000 0.745 78 L CB -0.717 41.232 42.059 -0.184 0.000 0.894 78 L HN 0.546 nan 8.230 nan 0.000 0.432 79 H N -1.254 117.754 119.070 -0.103 0.000 2.456 79 H HA -0.115 4.442 4.556 0.002 0.000 0.296 79 H C 2.179 177.459 175.328 -0.080 0.000 1.079 79 H CA 0.461 56.448 56.048 -0.101 0.000 1.322 79 H CB -0.002 29.692 29.762 -0.112 0.000 1.388 79 H HN 0.418 nan 8.280 nan 0.000 0.538 80 G N 0.585 109.414 108.800 0.048 0.000 2.448 80 G HA2 -0.159 3.802 3.960 0.001 0.000 0.218 80 G HA3 -0.159 3.802 3.960 0.001 0.000 0.218 80 G C 1.345 176.242 174.900 -0.005 0.000 1.135 80 G CA 0.319 45.423 45.100 0.008 0.000 0.784 80 G HN 0.184 nan 8.290 nan 0.000 0.543 81 K N 0.317 120.712 120.400 -0.008 0.000 2.397 81 K HA 0.233 4.554 4.320 0.001 0.000 0.202 81 K C 1.169 177.762 176.600 -0.012 0.000 1.022 81 K CA 0.145 56.424 56.287 -0.014 0.000 1.141 81 K CB 0.378 32.865 32.500 -0.022 0.000 0.857 81 K HN 0.295 nan 8.250 nan 0.000 0.514 82 G N 1.390 110.186 108.800 -0.006 0.000 2.272 82 G HA2 -0.221 3.740 3.960 0.001 0.000 0.280 82 G HA3 -0.221 3.740 3.960 0.001 0.000 0.280 82 G C -0.186 174.697 174.900 -0.029 0.000 1.067 82 G CA 0.179 45.269 45.100 -0.018 0.000 0.902 82 G HN 0.103 nan 8.290 nan 0.000 0.500 83 V N 0.280 120.185 119.914 -0.014 0.000 2.540 83 V HA 0.461 4.581 4.120 0.001 0.000 0.302 83 V C 0.612 176.689 176.094 -0.029 0.000 1.035 83 V CA -0.939 61.329 62.300 -0.053 0.000 0.873 83 V CB 1.798 33.594 31.823 -0.044 0.000 0.992 83 V HN 0.495 nan 8.190 nan 0.000 0.428 84 Q N 1.913 121.599 119.800 -0.189 0.000 2.396 84 Q HA 0.699 5.039 4.340 0.001 0.000 0.221 84 Q C -0.122 175.880 176.000 0.003 0.000 1.025 84 Q CA -0.388 55.347 55.803 -0.113 0.000 0.946 84 Q CB 1.387 29.897 28.738 -0.380 0.000 1.224 84 Q HN 0.914 nan 8.270 nan 0.000 0.539 85 A N 1.546 124.413 122.820 0.078 0.000 2.330 85 A HA 0.613 4.933 4.320 0.001 0.000 0.313 85 A C -0.787 176.983 177.584 0.311 0.000 1.124 85 A CA -0.616 51.490 52.037 0.114 0.000 0.774 85 A CB 0.601 19.511 19.000 -0.149 0.000 1.198 85 A HN 0.620 nan 8.150 nan 0.000 0.465 86 I N 1.757 122.578 120.570 0.419 0.000 2.493 86 I HA 0.589 4.759 4.170 0.001 0.000 0.298 86 I C 0.515 176.882 176.117 0.416 0.000 0.998 86 I CA -0.551 60.977 61.300 0.380 0.000 1.137 86 I CB 2.115 40.291 38.000 0.293 0.000 1.310 86 I HN 0.693 nan 8.210 nan 0.000 0.445 87 A N 4.329 127.214 122.820 0.108 0.000 2.304 87 A HA 0.264 4.585 4.320 0.001 0.000 0.323 87 A C -0.403 177.187 177.584 0.011 0.000 1.195 87 A CA -0.558 51.259 52.037 -0.366 0.000 0.826 87 A CB 0.666 19.056 19.000 -1.016 0.000 1.184 87 A HN 0.770 nan 8.150 nan 0.000 0.496 88 D N 3.543 123.985 120.400 0.071 0.000 2.367 88 D HA 0.102 4.742 4.640 0.001 0.000 0.255 88 D C -0.329 176.016 176.300 0.075 0.000 1.300 88 D CA 0.015 54.139 54.000 0.207 0.000 0.959 88 D CB 0.187 41.181 40.800 0.323 0.000 1.064 88 D HN 0.243 nan 8.370 nan 0.000 0.509 89 I N 4.934 125.532 120.570 0.047 0.000 2.308 89 I HA 0.059 4.229 4.170 0.001 0.000 0.293 89 I C 0.295 176.442 176.117 0.050 0.000 1.078 89 I CA -0.560 60.726 61.300 -0.023 0.000 1.292 89 I CB 0.820 38.694 38.000 -0.209 0.000 1.423 89 I HN 0.067 nan 8.210 nan 0.000 0.493 90 V N 8.326 128.261 119.914 0.035 0.000 2.277 90 V HA 0.293 4.414 4.120 0.001 0.000 0.269 90 V C 1.074 177.092 176.094 -0.127 0.000 1.036 90 V CA -0.202 62.104 62.300 0.010 0.000 0.821 90 V CB 0.856 32.678 31.823 -0.002 0.000 1.052 90 V HN 0.681 nan 8.190 nan 0.000 0.462 91 I N 0.813 121.340 120.570 -0.072 0.000 4.338 91 I HA 0.299 4.470 4.170 0.001 0.000 0.329 91 I C 1.602 177.777 176.117 0.097 0.000 1.378 91 I CA 0.090 61.320 61.300 -0.115 0.000 1.170 91 I CB 0.158 38.009 38.000 -0.248 0.000 1.206 91 I HN 0.504 nan 8.210 nan 0.000 0.432 92 N N 2.296 121.181 118.700 0.309 0.000 2.166 92 N HA -0.173 4.567 4.740 0.001 0.000 0.186 92 N C 0.747 176.506 175.510 0.414 0.000 1.019 92 N CA 1.668 55.087 53.050 0.615 0.000 0.856 92 N CB -0.008 38.989 38.487 0.851 0.000 0.993 92 N HN 0.697 nan 8.380 nan 0.000 0.426 93 H N -2.772 116.434 119.070 0.227 0.000 2.949 93 H HA 0.627 5.184 4.556 0.001 0.000 0.356 93 H C -0.997 174.376 175.328 0.076 0.000 1.212 93 H CA -1.147 55.000 56.048 0.165 0.000 1.136 93 H CB 1.137 31.060 29.762 0.268 0.000 1.869 93 H HN 0.080 nan 8.280 nan 0.000 0.556 94 R N 0.544 121.135 120.500 0.153 0.000 2.664 94 R HA 0.455 4.796 4.340 0.001 0.000 0.266 94 R C -1.874 174.581 176.300 0.257 0.000 1.046 94 R CA -0.518 55.623 56.100 0.068 0.000 0.885 94 R CB 2.055 32.273 30.300 -0.136 0.000 1.254 94 R HN 0.715 nan 8.270 nan 0.000 0.465 95 C N 2.419 121.839 119.300 0.199 0.000 2.319 95 C HA 0.650 5.110 4.460 0.001 0.000 0.335 95 C C 0.575 175.601 174.990 0.059 0.000 1.274 95 C CA -0.393 58.691 59.018 0.110 0.000 1.806 95 C CB 0.691 28.447 27.740 0.027 0.000 2.329 95 C HN 0.730 nan 8.230 nan 0.000 0.524 96 A N 3.204 125.787 122.820 -0.396 0.000 2.404 96 A HA 0.251 4.571 4.320 0.001 0.000 0.273 96 A C 0.835 178.141 177.584 -0.463 0.000 1.144 96 A CA -0.027 51.432 52.037 -0.963 0.000 0.806 96 A CB 0.136 18.305 19.000 -1.385 0.000 1.080 96 A HN 0.943 nan 8.150 nan 0.000 0.509 97 D N 0.348 120.488 120.400 -0.434 0.000 2.123 97 D HA -0.026 4.615 4.640 0.001 0.000 0.196 97 D C 0.245 176.445 176.300 -0.166 0.000 0.992 97 D CA 2.512 56.344 54.000 -0.279 0.000 0.833 97 D CB -0.097 40.511 40.800 -0.320 0.000 0.954 97 D HN 0.744 nan 8.370 nan 0.000 0.455 98 Y N -2.523 117.692 120.300 -0.142 0.000 2.638 98 Y HA 0.496 5.047 4.550 0.001 0.000 0.339 98 Y C -0.261 175.575 175.900 -0.106 0.000 1.084 98 Y CA -1.595 56.444 58.100 -0.103 0.000 1.068 98 Y CB 0.916 39.335 38.460 -0.068 0.000 1.294 98 Y HN -0.506 nan 8.280 nan 0.000 0.480 99 K N 2.814 123.308 120.400 0.157 0.000 2.368 99 K HA 0.052 4.373 4.320 0.001 0.000 0.282 99 K C -0.394 176.259 176.600 0.088 0.000 1.035 99 K CA -0.217 56.118 56.287 0.079 0.000 0.973 99 K CB 0.442 32.974 32.500 0.053 0.000 0.957 99 K HN 0.825 nan 8.250 nan 0.000 0.474 100 D N 0.966 121.401 120.400 0.058 0.000 2.478 100 D HA 0.038 4.679 4.640 0.001 0.000 0.274 100 D C 0.456 176.782 176.300 0.044 0.000 1.234 100 D CA -0.411 53.625 54.000 0.060 0.000 1.069 100 D CB 0.496 41.328 40.800 0.053 0.000 1.113 100 D HN 0.258 nan 8.370 nan 0.000 0.571 101 S N -0.863 114.861 115.700 0.041 0.000 2.440 101 S HA -0.138 4.333 4.470 0.001 0.000 0.238 101 S C 1.718 176.333 174.600 0.025 0.000 1.010 101 S CA 0.981 59.198 58.200 0.029 0.000 0.972 101 S CB -0.240 62.977 63.200 0.028 0.000 0.774 101 S HN 0.448 nan 8.310 nan 0.000 0.501 102 R N -0.182 120.336 120.500 0.030 0.000 2.290 102 R HA 0.254 4.595 4.340 0.001 0.000 0.197 102 R C 1.784 178.098 176.300 0.023 0.000 0.913 102 R CA 0.587 56.702 56.100 0.025 0.000 1.040 102 R CB 0.194 30.512 30.300 0.029 0.000 0.992 102 R HN 0.463 nan 8.270 nan 0.000 0.500 103 G N 0.925 109.742 108.800 0.028 0.000 2.279 103 G HA2 -0.242 3.719 3.960 0.001 0.000 0.223 103 G HA3 -0.242 3.719 3.960 0.001 0.000 0.223 103 G C 0.088 175.009 174.900 0.035 0.000 1.015 103 G CA -0.396 44.719 45.100 0.026 0.000 0.621 103 G HN 0.081 nan 8.290 nan 0.000 0.506 104 I N 2.458 123.055 120.570 0.045 0.000 2.648 104 I HA 0.490 4.660 4.170 0.001 0.000 0.284 104 I C 1.199 177.360 176.117 0.072 0.000 1.153 104 I CA 0.444 61.790 61.300 0.077 0.000 1.426 104 I CB 1.318 39.374 38.000 0.093 0.000 1.381 104 I HN 0.481 nan 8.210 nan 0.000 0.571 105 A N 6.139 129.008 122.820 0.083 0.000 2.666 105 A HA 0.345 4.665 4.320 0.001 0.000 0.301 105 A C 0.723 178.218 177.584 -0.148 0.000 1.470 105 A CA -0.223 51.796 52.037 -0.030 0.000 1.159 105 A CB -0.795 18.178 19.000 -0.044 0.000 1.116 105 A HN 1.031 nan 8.150 nan 0.000 0.548 106 C N 0.529 119.719 119.300 -0.183 0.000 3.772 106 C HA 0.502 4.963 4.460 0.001 0.000 0.293 106 C C 0.229 174.986 174.990 -0.388 0.000 1.659 106 C CA -0.533 58.318 59.018 -0.278 0.000 1.810 106 C CB -1.806 25.941 27.740 0.012 0.000 3.059 106 C HN 0.586 nan 8.230 nan 0.000 0.617 107 I N 2.465 122.805 120.570 -0.384 0.000 2.307 107 I HA 0.420 4.591 4.170 0.001 0.000 0.289 107 I C -0.612 175.121 176.117 -0.640 0.000 1.021 107 I CA -0.090 61.037 61.300 -0.289 0.000 1.224 107 I CB 0.632 38.616 38.000 -0.025 0.000 1.376 107 I HN 0.073 nan 8.210 nan 0.000 0.470 108 F N 4.289 124.091 119.950 -0.248 0.000 2.379 108 F HA 0.351 4.879 4.527 0.001 0.000 0.332 108 F C 0.582 176.126 175.800 -0.427 0.000 1.096 108 F CA -0.522 57.270 58.000 -0.348 0.000 1.105 108 F CB 0.896 39.746 39.000 -0.249 0.000 1.189 108 F HN 0.377 nan 8.300 nan 0.000 0.515 109 E N 0.671 120.713 120.200 -0.263 0.000 2.185 109 E HA 0.374 4.725 4.350 0.001 0.000 0.261 109 E C 0.710 177.207 176.600 -0.172 0.000 0.879 109 E CA -0.440 55.837 56.400 -0.204 0.000 0.756 109 E CB 1.367 30.955 29.700 -0.186 0.000 1.152 109 E HN 0.611 nan 8.360 nan 0.000 0.416 110 G N 3.181 111.870 108.800 -0.184 0.000 2.422 110 G HA2 0.113 4.074 3.960 0.001 0.000 0.218 110 G HA3 0.113 4.074 3.960 0.001 0.000 0.218 110 G C 0.991 175.861 174.900 -0.050 0.000 1.146 110 G CA 0.418 45.401 45.100 -0.194 0.000 0.769 110 G HN 1.309 nan 8.290 nan 0.000 0.547 111 G N -1.518 107.263 108.800 -0.032 0.000 2.151 111 G HA2 0.091 4.052 3.960 0.001 0.000 0.140 111 G HA3 0.091 4.052 3.960 0.001 0.000 0.140 111 G C 0.214 175.100 174.900 -0.024 0.000 1.020 111 G CA 0.656 45.758 45.100 0.004 0.000 0.688 111 G HN 1.435 nan 8.290 nan 0.000 0.500 112 T N -3.720 110.786 114.554 -0.081 0.000 2.804 112 T HA 0.730 5.080 4.350 0.001 0.000 0.290 112 T C 1.235 175.883 174.700 -0.087 0.000 1.099 112 T CA 0.654 62.671 62.100 -0.138 0.000 1.011 112 T CB 1.453 70.135 68.868 -0.308 0.000 1.291 112 T HN 0.247 nan 8.240 nan 0.000 0.523 113 S N 0.906 116.556 115.700 -0.083 0.000 2.383 113 S HA -0.023 4.447 4.470 0.001 0.000 0.227 113 S C 0.983 175.558 174.600 -0.041 0.000 1.026 113 S CA 1.141 59.312 58.200 -0.048 0.000 0.981 113 S CB -0.606 62.569 63.200 -0.042 0.000 0.818 113 S HN 0.863 nan 8.310 nan 0.000 0.472 114 D N 0.568 120.930 120.400 -0.063 0.000 2.289 114 D HA 0.156 4.796 4.640 0.001 0.000 0.266 114 D C 1.075 177.359 176.300 -0.026 0.000 1.243 114 D CA 0.067 54.042 54.000 -0.042 0.000 1.019 114 D CB -0.056 40.713 40.800 -0.052 0.000 1.126 114 D HN 0.241 nan 8.370 nan 0.000 0.541 115 G N -1.280 107.518 108.800 -0.003 0.000 3.337 115 G HA2 0.024 3.984 3.960 0.001 0.000 0.246 115 G HA3 0.024 3.984 3.960 0.001 0.000 0.246 115 G C 0.499 175.408 174.900 0.015 0.000 1.131 115 G CA -0.460 44.652 45.100 0.020 0.000 0.773 115 G HN 0.154 nan 8.290 nan 0.000 0.544 116 R N 0.682 121.173 120.500 -0.016 0.000 2.473 116 R HA 0.248 4.588 4.340 0.001 0.000 0.315 116 R C 0.599 176.838 176.300 -0.101 0.000 0.972 116 R CA 0.126 56.227 56.100 0.002 0.000 1.047 116 R CB 0.030 30.322 30.300 -0.014 0.000 0.932 116 R HN 0.301 nan 8.270 nan 0.000 0.411 117 L N 1.507 122.582 121.223 -0.245 0.000 4.937 117 L HA -0.263 4.078 4.340 0.001 0.000 0.422 117 L C -0.492 175.916 176.870 -0.770 0.000 1.059 117 L CA 0.616 54.857 54.840 -0.998 0.000 1.111 117 L CB -1.095 40.462 42.059 -0.836 0.000 2.033 117 L HN 0.695 nan 8.230 nan 0.000 0.708 118 D N 0.691 120.947 120.400 -0.239 0.000 3.085 118 D HA 0.124 4.765 4.640 0.001 0.000 0.243 118 D C 0.400 176.802 176.300 0.170 0.000 1.232 118 D CA -0.012 53.966 54.000 -0.036 0.000 0.913 118 D CB 0.104 40.924 40.800 0.033 0.000 1.108 118 D HN 0.155 nan 8.370 nan 0.000 0.468 119 W N 0.839 122.191 121.300 0.087 0.000 2.049 119 W HA 0.529 5.190 4.660 0.000 0.000 0.356 119 W C 1.113 177.787 176.519 0.259 0.000 1.323 119 W CA -1.066 56.345 57.345 0.110 0.000 1.336 119 W CB 0.008 29.437 29.460 -0.052 0.000 1.176 119 W HN 0.001 nan 8.180 nan 0.000 0.623 120 G N 0.137 109.217 108.800 0.466 0.000 3.013 120 G HA2 0.449 4.410 3.960 0.001 0.000 0.278 120 G HA3 0.449 4.410 3.960 0.001 0.000 0.278 120 G C -1.979 173.134 174.900 0.355 0.000 1.353 120 G CA -1.101 44.209 45.100 0.350 0.000 1.043 120 G HN 0.120 nan 8.290 nan 0.000 0.523 121 P HA -0.230 nan 4.420 nan 0.000 0.221 121 P C 1.019 178.438 177.300 0.199 0.000 1.141 121 P CA 1.243 64.483 63.100 0.233 0.000 0.794 121 P CB 0.073 31.874 31.700 0.169 0.000 0.764 122 H N -0.130 118.989 119.070 0.081 0.000 2.489 122 H HA 0.004 4.560 4.556 0.001 0.000 0.293 122 H C 1.286 176.580 175.328 -0.056 0.000 1.066 122 H CA 1.448 57.503 56.048 0.012 0.000 1.305 122 H CB -0.447 29.313 29.762 -0.003 0.000 1.386 122 H HN -0.005 nan 8.280 nan 0.000 0.551 123 M N 0.182 119.727 119.600 -0.092 0.000 2.493 123 M HA 0.256 4.736 4.480 0.001 0.000 0.244 123 M C -0.586 175.591 176.300 -0.206 0.000 1.182 123 M CA 0.285 55.387 55.300 -0.329 0.000 0.981 123 M CB 0.460 32.713 32.600 -0.578 0.000 1.551 123 M HN 0.058 nan 8.290 nan 0.000 0.476 124 I N -0.196 120.345 120.570 -0.047 0.000 2.362 124 I HA 0.238 4.408 4.170 0.001 0.000 0.289 124 I C -0.174 175.945 176.117 0.004 0.000 0.994 124 I CA -1.003 60.318 61.300 0.035 0.000 1.158 124 I CB 1.396 39.501 38.000 0.175 0.000 1.315 124 I HN 0.066 nan 8.210 nan 0.000 0.451 125 C N 5.427 124.727 119.300 0.000 0.000 2.502 125 C HA -0.046 4.415 4.460 0.001 0.000 0.404 125 C C 2.122 177.134 174.990 0.038 0.000 1.409 125 C CA -0.358 58.664 59.018 0.007 0.000 1.648 125 C CB -0.728 27.038 27.740 0.043 0.000 2.571 125 C HN 0.905 nan 8.230 nan 0.000 0.601 126 R N 2.204 122.716 120.500 0.020 0.000 2.285 126 R HA -0.083 4.258 4.340 0.001 0.000 0.213 126 R C 0.945 177.269 176.300 0.040 0.000 1.068 126 R CA 1.688 57.808 56.100 0.034 0.000 1.004 126 R CB -0.364 29.949 30.300 0.022 0.000 0.873 126 R HN 0.895 nan 8.270 nan 0.000 0.467 127 D N 0.092 120.518 120.400 0.045 0.000 2.339 127 D HA -0.089 4.552 4.640 0.001 0.000 0.217 127 D C -0.093 176.240 176.300 0.056 0.000 1.050 127 D CA 0.036 54.063 54.000 0.045 0.000 0.856 127 D CB -0.054 40.773 40.800 0.044 0.000 0.922 127 D HN 0.069 nan 8.370 nan 0.000 0.518 128 D N 1.871 122.319 120.400 0.080 0.000 2.973 128 D HA 0.004 4.644 4.640 0.001 0.000 0.263 128 D C 1.582 177.925 176.300 0.072 0.000 1.266 128 D CA 0.024 54.087 54.000 0.106 0.000 0.975 128 D CB 0.374 41.288 40.800 0.190 0.000 1.032 128 D HN 0.112 nan 8.370 nan 0.000 0.510 129 T N -1.102 113.464 114.554 0.020 0.000 2.714 129 T HA -0.308 4.043 4.350 0.001 0.000 0.268 129 T C 1.756 176.413 174.700 -0.071 0.000 1.036 129 T CA 1.238 63.332 62.100 -0.010 0.000 1.148 129 T CB -0.236 68.620 68.868 -0.021 0.000 0.856 129 T HN 0.287 nan 8.240 nan 0.000 0.462 130 K N -0.383 119.910 120.400 -0.177 0.000 2.444 130 K HA -0.170 4.151 4.320 0.001 0.000 0.200 130 K C 0.856 177.077 176.600 -0.631 0.000 1.045 130 K CA 1.438 57.463 56.287 -0.437 0.000 0.934 130 K CB -0.100 32.021 32.500 -0.631 0.000 0.756 130 K HN 0.659 nan 8.250 nan 0.000 0.477 131 Y N -1.544 118.775 120.300 0.032 0.000 2.619 131 Y HA 0.069 4.620 4.550 0.001 0.000 0.273 131 Y C 1.097 177.031 175.900 0.056 0.000 1.175 131 Y CA -0.039 58.088 58.100 0.044 0.000 1.157 131 Y CB -0.198 38.304 38.460 0.070 0.000 1.329 131 Y HN 0.010 nan 8.280 nan 0.000 0.503 132 S N 1.628 117.452 115.700 0.207 0.000 2.614 132 S HA -0.048 4.423 4.470 0.001 0.000 0.251 132 S C 0.714 175.378 174.600 0.107 0.000 1.388 132 S CA 0.615 58.901 58.200 0.143 0.000 0.973 132 S CB 0.409 63.668 63.200 0.100 0.000 0.926 132 S HN 0.480 nan 8.310 nan 0.000 0.580 133 D N -2.189 118.270 120.400 0.097 0.000 2.500 133 D HA 0.234 4.875 4.640 0.001 0.000 0.217 133 D C 1.276 177.617 176.300 0.068 0.000 1.159 133 D CA 0.389 54.438 54.000 0.082 0.000 0.828 133 D CB -0.579 40.280 40.800 0.097 0.000 1.039 133 D HN 1.200 nan 8.370 nan 0.000 0.512 134 G N 0.795 109.633 108.800 0.063 0.000 2.179 134 G HA2 -0.354 3.607 3.960 0.001 0.000 0.260 134 G HA3 -0.354 3.607 3.960 0.001 0.000 0.260 134 G C 1.096 176.027 174.900 0.051 0.000 0.977 134 G CA 1.109 46.238 45.100 0.048 0.000 0.641 134 G HN 0.679 nan 8.290 nan 0.000 0.533 135 T N -2.464 112.137 114.554 0.078 0.000 3.044 135 T HA 0.695 5.046 4.350 0.001 0.000 0.250 135 T C 1.461 176.199 174.700 0.063 0.000 1.081 135 T CA 1.361 63.525 62.100 0.106 0.000 1.040 135 T CB 0.286 69.270 68.868 0.194 0.000 0.962 135 T HN 1.560 nan 8.240 nan 0.000 0.506 136 A N 1.829 124.634 122.820 -0.027 0.000 2.250 136 A HA 0.570 4.890 4.320 0.001 0.000 0.283 136 A C 0.624 178.153 177.584 -0.092 0.000 1.206 136 A CA -0.748 51.188 52.037 -0.169 0.000 0.840 136 A CB 0.119 19.001 19.000 -0.197 0.000 1.220 136 A HN 0.438 nan 8.150 nan 0.000 0.505 137 N N -1.240 117.393 118.700 -0.113 0.000 2.328 137 N HA 0.342 5.083 4.740 0.001 0.000 0.277 137 N C -0.581 174.913 175.510 -0.026 0.000 1.286 137 N CA -0.040 52.975 53.050 -0.058 0.000 0.949 137 N CB 0.152 38.602 38.487 -0.062 0.000 1.136 137 N HN 0.494 nan 8.380 nan 0.000 0.550 138 L N 0.568 121.790 121.223 -0.002 0.000 2.343 138 L HA 0.169 4.510 4.340 0.001 0.000 0.275 138 L C 0.580 177.473 176.870 0.038 0.000 1.056 138 L CA -0.720 54.132 54.840 0.020 0.000 0.804 138 L CB 0.901 42.975 42.059 0.024 0.000 1.203 138 L HN 0.373 nan 8.230 nan 0.000 0.440 139 D N 1.049 121.485 120.400 0.060 0.000 2.533 139 D HA -0.078 4.562 4.640 0.001 0.000 0.236 139 D C 0.980 177.343 176.300 0.105 0.000 1.137 139 D CA 0.340 54.399 54.000 0.098 0.000 0.867 139 D CB 1.292 42.163 40.800 0.118 0.000 1.170 139 D HN 0.692 nan 8.370 nan 0.000 0.474 140 T N 0.381 115.020 114.554 0.141 0.000 3.081 140 T HA 0.324 4.675 4.350 0.001 0.000 0.250 140 T C 0.809 175.593 174.700 0.140 0.000 1.100 140 T CA 0.214 62.394 62.100 0.134 0.000 1.038 140 T CB 0.529 69.490 68.868 0.155 0.000 0.962 140 T HN 0.365 nan 8.240 nan 0.000 0.516 141 G N 0.304 109.200 108.800 0.159 0.000 2.870 141 G HA2 0.652 4.612 3.960 0.001 0.000 0.299 141 G HA3 0.652 4.612 3.960 0.001 0.000 0.299 141 G C -0.669 174.295 174.900 0.106 0.000 1.324 141 G CA -0.581 44.582 45.100 0.104 0.000 0.808 141 G HN 0.438 nan 8.290 nan 0.000 0.535 142 A N -0.677 122.173 122.820 0.049 0.000 2.475 142 A HA 0.478 4.799 4.320 0.001 0.000 0.239 142 A C 0.054 177.814 177.584 0.294 0.000 1.087 142 A CA 0.885 53.007 52.037 0.140 0.000 0.779 142 A CB 0.163 19.239 19.000 0.127 0.000 1.036 142 A HN 0.760 nan 8.150 nan 0.000 0.506 143 D N -1.499 119.078 120.400 0.295 0.000 2.272 143 D HA 0.545 5.186 4.640 0.001 0.000 0.247 143 D C -1.242 175.273 176.300 0.359 0.000 0.990 143 D CA -0.292 53.896 54.000 0.312 0.000 0.931 143 D CB 0.821 41.734 40.800 0.188 0.000 1.195 143 D HN 0.274 nan 8.370 nan 0.000 0.477 144 F N 2.655 122.657 119.950 0.088 0.000 2.434 144 F HA 0.576 5.104 4.527 0.001 0.000 0.355 144 F C 0.700 176.459 175.800 -0.069 0.000 1.115 144 F CA -0.829 57.085 58.000 -0.143 0.000 1.010 144 F CB 0.847 39.574 39.000 -0.455 0.000 1.234 144 F HN 0.509 nan 8.300 nan 0.000 0.439 145 A N 5.472 128.055 122.820 -0.396 0.000 1.852 145 A HA -0.142 4.179 4.320 0.001 0.000 0.217 145 A C 2.417 179.755 177.584 -0.412 0.000 1.215 145 A CA 2.486 54.329 52.037 -0.323 0.000 0.641 145 A CB -1.454 17.370 19.000 -0.293 0.000 0.838 145 A HN 1.243 nan 8.150 nan 0.000 0.450 146 A N -1.194 121.148 122.820 -0.798 0.000 2.038 146 A HA 0.170 4.490 4.320 0.001 0.000 0.224 146 A C 1.260 178.713 177.584 -0.218 0.000 1.190 146 A CA 2.550 54.243 52.037 -0.574 0.000 0.668 146 A CB -0.887 17.630 19.000 -0.806 0.000 0.820 146 A HN 1.962 nan 8.150 nan 0.000 0.474 147 A N -2.840 119.887 122.820 -0.154 0.000 2.602 147 A HA 0.647 4.967 4.320 0.001 0.000 0.290 147 A C -3.172 174.476 177.584 0.107 0.000 1.114 147 A CA -1.665 50.407 52.037 0.058 0.000 0.683 147 A CB 0.439 19.570 19.000 0.218 0.000 1.281 147 A HN -0.048 nan 8.150 nan 0.000 0.416 148 P HA 0.194 nan 4.420 nan 0.000 0.260 148 P C -1.072 176.352 177.300 0.207 0.000 1.185 148 P CA 0.771 63.837 63.100 -0.057 0.000 0.763 148 P CB 0.141 31.759 31.700 -0.136 0.000 0.776 149 D N 3.517 124.063 120.400 0.242 0.000 2.295 149 D HA 0.174 4.815 4.640 0.001 0.000 0.248 149 D C 0.355 176.707 176.300 0.087 0.000 1.154 149 D CA -0.162 53.979 54.000 0.235 0.000 0.857 149 D CB 0.355 41.313 40.800 0.263 0.000 1.117 149 D HN 0.139 nan 8.370 nan 0.000 0.468 150 I N 1.903 122.453 120.570 -0.033 0.000 2.575 150 I HA 0.047 4.218 4.170 0.001 0.000 0.285 150 I C 0.652 176.542 176.117 -0.377 0.000 1.085 150 I CA -0.355 60.786 61.300 -0.266 0.000 1.403 150 I CB 0.560 38.313 38.000 -0.412 0.000 1.409 150 I HN 0.397 nan 8.210 nan 0.000 0.557 151 D N 5.306 125.494 120.400 -0.353 0.000 2.435 151 D HA 0.030 4.671 4.640 0.001 0.000 0.230 151 D C 1.118 177.222 176.300 -0.327 0.000 1.215 151 D CA -0.024 53.813 54.000 -0.272 0.000 0.947 151 D CB 0.229 40.888 40.800 -0.235 0.000 1.048 151 D HN 0.300 nan 8.370 nan 0.000 0.512 152 H N 3.143 122.159 119.070 -0.091 0.000 2.545 152 H HA -0.024 4.532 4.556 0.001 0.000 0.282 152 H C 1.431 176.709 175.328 -0.083 0.000 1.020 152 H CA 0.524 56.531 56.048 -0.069 0.000 1.243 152 H CB 0.476 30.229 29.762 -0.015 0.000 1.377 152 H HN 0.498 nan 8.280 nan 0.000 0.581 153 L N 0.436 121.656 121.223 -0.004 0.000 2.599 153 L HA -0.011 4.330 4.340 0.001 0.000 0.230 153 L C 1.030 177.846 176.870 -0.090 0.000 1.141 153 L CA 0.043 54.861 54.840 -0.036 0.000 0.877 153 L CB -0.126 41.914 42.059 -0.030 0.000 1.009 153 L HN 0.140 nan 8.230 nan 0.000 0.447 154 N N 1.082 119.692 118.700 -0.149 0.000 2.420 154 N HA -0.098 4.642 4.740 0.001 0.000 0.262 154 N C 0.609 176.021 175.510 -0.163 0.000 1.144 154 N CA 0.060 52.986 53.050 -0.207 0.000 0.952 154 N CB 0.963 39.236 38.487 -0.357 0.000 1.081 154 N HN 0.137 nan 8.380 nan 0.000 0.480 155 D N 3.546 123.879 120.400 -0.112 0.000 2.177 155 D HA -0.257 4.383 4.640 0.001 0.000 0.189 155 D C 1.637 177.891 176.300 -0.077 0.000 1.002 155 D CA 1.516 55.471 54.000 -0.075 0.000 0.845 155 D CB 0.208 40.982 40.800 -0.042 0.000 0.960 155 D HN 0.622 nan 8.370 nan 0.000 0.447 156 R N 0.176 120.616 120.500 -0.099 0.000 2.083 156 R HA -0.155 4.186 4.340 0.001 0.000 0.237 156 R C 2.530 178.763 176.300 -0.111 0.000 1.137 156 R CA 1.645 57.696 56.100 -0.082 0.000 0.951 156 R CB -0.363 29.877 30.300 -0.100 0.000 0.851 156 R HN 0.087 nan 8.270 nan 0.000 0.434 157 V N 1.587 121.291 119.914 -0.350 0.000 2.231 157 V HA -0.351 3.769 4.120 0.001 0.000 0.250 157 V C 2.370 178.515 176.094 0.085 0.000 1.058 157 V CA 2.338 64.414 62.300 -0.374 0.000 1.022 157 V CB -0.815 30.622 31.823 -0.643 0.000 0.640 157 V HN 0.515 nan 8.190 nan 0.000 0.445 158 Q N -0.522 119.319 119.800 0.068 0.000 2.234 158 Q HA -0.251 4.089 4.340 0.001 0.000 0.206 158 Q C 2.376 178.445 176.000 0.115 0.000 0.980 158 Q CA 1.619 57.469 55.803 0.078 0.000 0.869 158 Q CB -0.286 28.357 28.738 -0.158 0.000 0.912 158 Q HN 0.590 nan 8.270 nan 0.000 0.436 159 R N 1.114 121.676 120.500 0.104 0.000 2.051 159 R HA -0.085 4.255 4.340 0.001 0.000 0.225 159 R C 1.957 178.384 176.300 0.210 0.000 1.155 159 R CA 1.150 57.325 56.100 0.126 0.000 0.945 159 R CB 0.136 30.490 30.300 0.091 0.000 0.840 159 R HN 0.261 nan 8.270 nan 0.000 0.432 160 E N 0.599 120.958 120.200 0.265 0.000 2.204 160 E HA -0.192 4.158 4.350 0.001 0.000 0.195 160 E C 2.062 178.871 176.600 0.350 0.000 0.990 160 E CA 0.833 57.428 56.400 0.324 0.000 0.821 160 E CB 0.017 29.970 29.700 0.422 0.000 0.750 160 E HN 0.396 nan 8.360 nan 0.000 0.477 161 L N 0.759 122.210 121.223 0.380 0.000 2.131 161 L HA -0.117 4.223 4.340 0.001 0.000 0.206 161 L C 2.376 179.483 176.870 0.396 0.000 1.087 161 L CA 0.967 56.029 54.840 0.371 0.000 0.767 161 L CB -0.141 42.131 42.059 0.355 0.000 0.917 161 L HN 0.036 nan 8.230 nan 0.000 0.441 162 K N -0.049 120.576 120.400 0.375 0.000 2.057 162 K HA -0.237 4.084 4.320 0.001 0.000 0.206 162 K C 1.915 178.677 176.600 0.269 0.000 1.050 162 K CA 1.375 57.841 56.287 0.299 0.000 0.935 162 K CB -0.116 32.513 32.500 0.215 0.000 0.715 162 K HN 0.296 nan 8.250 nan 0.000 0.439 163 E N 0.385 120.754 120.200 0.283 0.000 2.070 163 E HA -0.250 4.101 4.350 0.001 0.000 0.197 163 E C 1.868 178.700 176.600 0.386 0.000 1.004 163 E CA 1.430 58.008 56.400 0.298 0.000 0.805 163 E CB -0.173 29.695 29.700 0.280 0.000 0.744 163 E HN 0.408 nan 8.360 nan 0.000 0.451 164 W N 1.267 122.680 121.300 0.189 0.000 2.355 164 W HA -0.144 4.517 4.660 0.001 0.000 0.309 164 W C 1.885 178.494 176.519 0.151 0.000 1.206 164 W CA 1.472 58.850 57.345 0.054 0.000 1.284 164 W CB -0.478 28.805 29.460 -0.296 0.000 1.145 164 W HN 0.063 nan 8.180 nan 0.000 0.502 165 L N 0.148 121.362 121.223 -0.015 0.000 1.994 165 L HA -0.257 4.083 4.340 0.001 0.000 0.208 165 L C 2.612 179.525 176.870 0.072 0.000 1.071 165 L CA 1.469 56.138 54.840 -0.286 0.000 0.745 165 L CB -1.154 40.778 42.059 -0.212 0.000 0.892 165 L HN 0.024 nan 8.230 nan 0.000 0.431 166 L N -1.555 119.794 121.223 0.211 0.000 2.187 166 L HA -0.259 4.081 4.340 0.001 0.000 0.213 166 L C 2.368 179.389 176.870 0.251 0.000 1.100 166 L CA 1.336 56.327 54.840 0.250 0.000 0.765 166 L CB -0.450 41.746 42.059 0.227 0.000 0.904 166 L HN 0.447 nan 8.230 nan 0.000 0.437 167 W N 0.450 121.786 121.300 0.061 0.000 2.409 167 W HA -0.147 4.513 4.660 0.000 0.000 0.299 167 W C 2.186 178.723 176.519 0.030 0.000 1.203 167 W CA 1.070 58.461 57.345 0.077 0.000 1.298 167 W CB -0.212 29.358 29.460 0.183 0.000 1.127 167 W HN -0.069 nan 8.180 nan 0.000 0.528 168 L N 0.891 122.074 121.223 -0.068 0.000 2.089 168 L HA -0.313 4.027 4.340 0.001 0.000 0.213 168 L C 2.429 179.305 176.870 0.009 0.000 1.079 168 L CA 1.967 56.705 54.840 -0.170 0.000 0.758 168 L CB -0.797 41.185 42.059 -0.129 0.000 0.891 168 L HN 0.042 nan 8.230 nan 0.000 0.433 169 K N -0.267 120.196 120.400 0.106 0.000 1.995 169 K HA -0.104 4.217 4.320 0.001 0.000 0.207 169 K C 2.233 178.799 176.600 -0.055 0.000 1.041 169 K CA 1.519 57.842 56.287 0.060 0.000 0.942 169 K CB -0.404 32.138 32.500 0.070 0.000 0.731 169 K HN 0.277 nan 8.250 nan 0.000 0.439 170 S N 0.930 116.604 115.700 -0.043 0.000 2.462 170 S HA -0.212 4.258 4.470 0.001 0.000 0.243 170 S C 1.551 176.055 174.600 -0.161 0.000 1.003 170 S CA 1.719 59.882 58.200 -0.061 0.000 0.970 170 S CB -0.125 63.090 63.200 0.025 0.000 0.762 170 S HN 0.216 nan 8.310 nan 0.000 0.510 171 D N 0.768 120.949 120.400 -0.365 0.000 2.840 171 D HA 0.220 4.860 4.640 0.001 0.000 0.277 171 D C 1.952 178.037 176.300 -0.358 0.000 1.066 171 D CA 0.611 54.355 54.000 -0.428 0.000 0.979 171 D CB -0.012 40.271 40.800 -0.862 0.000 1.157 171 D HN 0.400 nan 8.370 nan 0.000 0.466 172 L N -0.293 120.667 121.223 -0.439 0.000 2.072 172 L HA 0.181 4.522 4.340 0.001 0.000 0.205 172 L C 1.873 178.518 176.870 -0.374 0.000 1.079 172 L CA 1.309 55.926 54.840 -0.371 0.000 0.752 172 L CB -0.092 41.764 42.059 -0.338 0.000 0.906 172 L HN 0.317 nan 8.230 nan 0.000 0.436 173 G N -1.746 106.878 108.800 -0.293 0.000 2.273 173 G HA2 -0.184 3.776 3.960 0.001 0.000 0.162 173 G HA3 -0.184 3.776 3.960 0.001 0.000 0.162 173 G C 0.077 174.893 174.900 -0.140 0.000 1.006 173 G CA -0.735 44.253 45.100 -0.187 0.000 0.704 173 G HN 0.028 nan 8.290 nan 0.000 0.487 174 F N 2.239 122.136 119.950 -0.089 0.000 2.635 174 F HA 0.242 4.769 4.527 0.000 0.000 0.379 174 F C 1.448 177.125 175.800 -0.204 0.000 1.094 174 F CA 1.084 59.022 58.000 -0.103 0.000 1.300 174 F CB 0.594 39.582 39.000 -0.019 0.000 1.035 174 F HN 0.042 nan 8.300 nan 0.000 0.581 175 D N 1.208 121.594 120.400 -0.023 0.000 2.615 175 D HA 0.228 4.868 4.640 0.001 0.000 0.259 175 D C 0.519 176.573 176.300 -0.411 0.000 0.999 175 D CA 0.572 54.468 54.000 -0.174 0.000 0.938 175 D CB 0.340 41.108 40.800 -0.052 0.000 1.121 175 D HN 0.447 nan 8.370 nan 0.000 0.487 176 A N -0.009 122.606 122.820 -0.342 0.000 2.387 176 A HA 0.621 4.942 4.320 0.001 0.000 0.303 176 A C -1.595 175.751 177.584 -0.397 0.000 1.145 176 A CA -0.646 51.139 52.037 -0.421 0.000 0.801 176 A CB 1.156 20.108 19.000 -0.080 0.000 1.342 176 A HN 0.122 nan 8.150 nan 0.000 0.440 177 W N 0.042 121.325 121.300 -0.028 0.000 2.689 177 W HA 0.702 5.363 4.660 0.001 0.000 0.340 177 W C 0.376 176.804 176.519 -0.151 0.000 1.060 177 W CA -0.806 56.492 57.345 -0.079 0.000 1.218 177 W CB 1.423 30.855 29.460 -0.047 0.000 1.410 177 W HN 0.565 nan 8.180 nan 0.000 0.528 178 R N 3.493 124.055 120.500 0.103 0.000 2.467 178 R HA 0.337 4.677 4.340 0.001 0.000 0.299 178 R C -1.458 174.835 176.300 -0.011 0.000 1.120 178 R CA -0.510 55.494 56.100 -0.159 0.000 0.940 178 R CB 0.582 30.603 30.300 -0.466 0.000 1.161 178 R HN 0.724 nan 8.270 nan 0.000 0.506 179 L N 3.981 125.197 121.223 -0.012 0.000 2.385 179 L HA 0.181 4.522 4.340 0.001 0.000 0.281 179 L C 0.534 177.470 176.870 0.110 0.000 1.106 179 L CA -0.362 54.521 54.840 0.071 0.000 0.856 179 L CB 0.423 42.540 42.059 0.098 0.000 1.186 179 L HN 0.513 nan 8.230 nan 0.000 0.453 180 D N 3.708 124.236 120.400 0.213 0.000 2.350 180 D HA 0.086 4.727 4.640 0.001 0.000 0.249 180 D C 0.256 176.745 176.300 0.316 0.000 1.119 180 D CA -0.282 53.906 54.000 0.313 0.000 0.886 180 D CB 0.484 41.541 40.800 0.428 0.000 1.195 180 D HN 0.337 nan 8.370 nan 0.000 0.437 181 F N 2.784 122.788 119.950 0.089 0.000 2.773 181 F HA -0.304 4.224 4.527 0.001 0.000 0.251 181 F C 0.725 176.449 175.800 -0.126 0.000 1.020 181 F CA 0.500 58.508 58.000 0.013 0.000 0.924 181 F CB -1.214 37.813 39.000 0.045 0.000 0.919 181 F HN 0.505 nan 8.300 nan 0.000 0.846 182 A N 1.847 124.442 122.820 -0.374 0.000 2.119 182 A HA -0.053 4.268 4.320 0.001 0.000 0.217 182 A C 2.042 179.158 177.584 -0.781 0.000 1.153 182 A CA 1.152 52.790 52.037 -0.666 0.000 0.692 182 A CB -0.240 18.450 19.000 -0.516 0.000 0.799 182 A HN 0.494 nan 8.150 nan 0.000 0.458 183 R N 0.177 120.212 120.500 -0.774 0.000 2.357 183 R HA -0.001 4.340 4.340 0.001 0.000 0.202 183 R C 1.680 177.551 176.300 -0.716 0.000 1.047 183 R CA 0.827 56.555 56.100 -0.619 0.000 1.034 183 R CB -0.746 29.276 30.300 -0.465 0.000 0.875 183 R HN 0.407 nan 8.270 nan 0.000 0.473 184 G N -1.331 106.858 108.800 -1.017 0.000 2.777 184 G HA2 -0.001 3.960 3.960 0.001 0.000 0.211 184 G HA3 -0.001 3.960 3.960 0.001 0.000 0.211 184 G C -0.425 174.491 174.900 0.026 0.000 1.149 184 G CA 0.270 45.103 45.100 -0.445 0.000 0.785 184 G HN 0.379 nan 8.290 nan 0.000 0.536 185 Y N -0.824 119.475 120.300 -0.001 0.000 2.482 185 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 185 Y C 0.092 176.041 175.900 0.083 0.000 1.091 185 Y CA -1.841 56.303 58.100 0.074 0.000 1.027 185 Y CB 0.273 38.778 38.460 0.074 0.000 1.306 185 Y HN 0.048 nan 8.280 nan 0.000 0.446 186 S N 2.482 118.316 115.700 0.223 0.000 2.550 186 S HA 0.007 4.477 4.470 0.001 0.000 0.285 186 S C -1.567 173.096 174.600 0.106 0.000 1.326 186 S CA -0.273 58.002 58.200 0.125 0.000 1.037 186 S CB 0.667 63.909 63.200 0.070 0.000 0.838 186 S HN 0.741 nan 8.310 nan 0.000 0.519 187 P HA -0.096 nan 4.420 nan 0.000 0.220 187 P C 0.993 178.141 177.300 -0.253 0.000 1.148 187 P CA 1.199 64.025 63.100 -0.456 0.000 0.803 187 P CB 0.008 31.105 31.700 -1.005 0.000 0.782 188 E N -0.608 119.505 120.200 -0.144 0.000 2.114 188 E HA -0.168 4.183 4.350 0.001 0.000 0.199 188 E C 2.128 178.692 176.600 -0.060 0.000 1.008 188 E CA 1.492 57.834 56.400 -0.097 0.000 0.810 188 E CB -0.746 28.922 29.700 -0.053 0.000 0.739 188 E HN 0.175 nan 8.360 nan 0.000 0.456 189 M N -0.684 118.927 119.600 0.018 0.000 2.236 189 M HA 0.099 4.580 4.480 0.001 0.000 0.266 189 M C 2.212 178.560 176.300 0.080 0.000 1.070 189 M CA 1.210 56.524 55.300 0.024 0.000 1.137 189 M CB -1.021 31.618 32.600 0.066 0.000 1.378 189 M HN 0.161 nan 8.290 nan 0.000 0.426 190 A N 0.372 123.326 122.820 0.222 0.000 1.883 190 A HA -0.234 4.087 4.320 0.001 0.000 0.217 190 A C 2.295 179.958 177.584 0.132 0.000 1.186 190 A CA 2.172 54.397 52.037 0.312 0.000 0.624 190 A CB -0.751 18.491 19.000 0.404 0.000 0.822 190 A HN 0.498 nan 8.150 nan 0.000 0.444 191 K N -0.334 120.053 120.400 -0.023 0.000 2.089 191 K HA -0.167 4.153 4.320 0.001 0.000 0.210 191 K C 1.822 178.381 176.600 -0.068 0.000 1.048 191 K CA 1.867 58.116 56.287 -0.063 0.000 0.926 191 K CB -0.385 32.045 32.500 -0.118 0.000 0.714 191 K HN 0.239 nan 8.250 nan 0.000 0.448 192 V N 0.626 120.450 119.914 -0.150 0.000 2.252 192 V HA -0.289 3.832 4.120 0.001 0.000 0.249 192 V C 2.087 178.012 176.094 -0.282 0.000 1.056 192 V CA 2.020 64.153 62.300 -0.277 0.000 1.022 192 V CB -0.669 30.863 31.823 -0.486 0.000 0.641 192 V HN 0.317 nan 8.190 nan 0.000 0.445 193 Y N -0.195 120.088 120.300 -0.027 0.000 2.114 193 Y HA -0.171 4.380 4.550 0.001 0.000 0.284 193 Y C 2.275 178.216 175.900 0.068 0.000 1.143 193 Y CA 1.654 59.749 58.100 -0.008 0.000 1.135 193 Y CB -0.777 37.635 38.460 -0.080 0.000 0.980 193 Y HN 0.145 nan 8.280 nan 0.000 0.499 194 I N 0.126 120.834 120.570 0.230 0.000 2.091 194 I HA -0.377 3.794 4.170 0.001 0.000 0.239 194 I C 2.003 178.222 176.117 0.169 0.000 1.061 194 I CA 1.857 63.298 61.300 0.235 0.000 1.317 194 I CB -0.523 37.578 38.000 0.168 0.000 1.031 194 I HN 0.178 nan 8.210 nan 0.000 0.401 195 D N 0.928 121.379 120.400 0.084 0.000 2.123 195 D HA -0.144 4.497 4.640 0.001 0.000 0.196 195 D C 1.976 178.316 176.300 0.067 0.000 0.992 195 D CA 1.646 55.678 54.000 0.054 0.000 0.833 195 D CB -0.600 40.206 40.800 0.009 0.000 0.954 195 D HN 0.451 nan 8.370 nan 0.000 0.455 196 G N -0.658 108.183 108.800 0.069 0.000 3.262 196 G HA2 0.084 4.044 3.960 0.001 0.000 0.228 196 G HA3 0.084 4.044 3.960 0.001 0.000 0.228 196 G C 0.776 175.764 174.900 0.146 0.000 1.197 196 G CA 0.857 46.005 45.100 0.080 0.000 0.819 196 G HN 0.375 nan 8.290 nan 0.000 0.531 197 T N -3.556 111.118 114.554 0.200 0.000 3.191 197 T HA 0.137 4.487 4.350 0.001 0.000 0.285 197 T C 0.952 175.794 174.700 0.235 0.000 0.887 197 T CA 0.631 62.906 62.100 0.291 0.000 0.881 197 T CB -0.376 68.784 68.868 0.486 0.000 1.217 197 T HN 0.864 nan 8.240 nan 0.000 0.591 198 S N 2.961 118.756 115.700 0.158 0.000 3.995 198 S HA -0.093 4.378 4.470 0.001 0.000 0.195 198 S C -2.035 172.546 174.600 -0.032 0.000 0.580 198 S CA -0.104 58.135 58.200 0.065 0.000 1.355 198 S CB -1.288 61.934 63.200 0.037 0.000 1.717 198 S HN 0.641 nan 8.310 nan 0.000 0.343 199 P HA 0.401 nan 4.420 nan 0.000 0.283 199 P C 1.023 178.212 177.300 -0.185 0.000 1.271 199 P CA -0.532 62.360 63.100 -0.346 0.000 0.841 199 P CB 1.296 32.568 31.700 -0.712 0.000 1.122 200 S N 0.737 116.336 115.700 -0.168 0.000 2.442 200 S HA -0.004 4.466 4.470 0.001 0.000 0.236 200 S C 0.885 175.446 174.600 -0.064 0.000 1.007 200 S CA 0.784 58.946 58.200 -0.064 0.000 0.965 200 S CB -1.148 62.062 63.200 0.018 0.000 0.773 200 S HN 0.558 nan 8.310 nan 0.000 0.504 201 L N -3.932 117.223 121.223 -0.114 0.000 2.789 201 L HA 0.800 5.141 4.340 0.001 0.000 0.254 201 L C -1.377 175.424 176.870 -0.115 0.000 0.952 201 L CA -0.808 53.962 54.840 -0.117 0.000 0.942 201 L CB 1.022 42.982 42.059 -0.164 0.000 1.502 201 L HN 0.005 nan 8.230 nan 0.000 0.425 202 A N 2.016 124.796 122.820 -0.067 0.000 2.466 202 A HA 0.740 5.061 4.320 0.001 0.000 0.291 202 A C -0.920 176.604 177.584 -0.099 0.000 1.234 202 A CA -0.353 51.687 52.037 0.004 0.000 0.752 202 A CB 1.423 20.523 19.000 0.166 0.000 1.153 202 A HN 1.610 nan 8.150 nan 0.000 0.458 203 V N 3.197 122.951 119.914 -0.266 0.000 2.407 203 V HA 0.769 4.890 4.120 0.001 0.000 0.278 203 V C 0.365 176.119 176.094 -0.567 0.000 1.037 203 V CA 0.183 62.169 62.300 -0.522 0.000 0.900 203 V CB 0.982 32.295 31.823 -0.850 0.000 0.983 203 V HN 1.333 nan 8.190 nan 0.000 0.459 204 A N 5.076 127.570 122.820 -0.544 0.000 2.294 204 A HA 0.650 4.971 4.320 0.001 0.000 0.330 204 A C -0.017 177.300 177.584 -0.444 0.000 1.133 204 A CA -0.649 51.098 52.037 -0.484 0.000 0.836 204 A CB 1.114 19.708 19.000 -0.678 0.000 1.190 204 A HN 0.874 nan 8.150 nan 0.000 0.492 205 E N 1.884 121.966 120.200 -0.196 0.000 2.167 205 E HA 0.417 4.768 4.350 0.001 0.000 0.247 205 E C -1.481 175.077 176.600 -0.069 0.000 0.961 205 E CA -0.155 56.300 56.400 0.091 0.000 0.797 205 E CB 0.603 30.476 29.700 0.287 0.000 1.182 205 E HN 0.345 nan 8.360 nan 0.000 0.437 206 V N 5.347 125.159 119.914 -0.170 0.000 2.328 206 V HA 0.203 4.323 4.120 0.001 0.000 0.278 206 V C -0.631 175.425 176.094 -0.063 0.000 1.021 206 V CA -0.684 61.465 62.300 -0.251 0.000 0.838 206 V CB 0.705 32.224 31.823 -0.506 0.000 0.999 206 V HN 0.543 nan 8.190 nan 0.000 0.447 207 W N 6.050 127.147 121.300 -0.338 0.000 2.485 207 W HA 0.530 5.191 4.660 0.001 0.000 0.297 207 W C -0.697 175.642 176.519 -0.300 0.000 0.999 207 W CA -1.425 55.582 57.345 -0.563 0.000 1.512 207 W CB 0.921 29.884 29.460 -0.828 0.000 1.322 207 W HN 0.547 nan 8.180 nan 0.000 0.419 208 D N 2.591 123.108 120.400 0.195 0.000 2.326 208 D HA 0.175 4.816 4.640 0.001 0.000 0.251 208 D C -0.094 176.328 176.300 0.203 0.000 1.023 208 D CA -0.505 53.569 54.000 0.125 0.000 0.966 208 D CB 1.204 42.089 40.800 0.141 0.000 1.156 208 D HN 0.238 nan 8.370 nan 0.000 0.494 209 N N -0.096 118.603 118.700 -0.001 0.000 2.415 209 N HA 0.167 4.908 4.740 0.001 0.000 0.248 209 N C -0.061 175.406 175.510 -0.071 0.000 1.271 209 N CA 0.047 53.039 53.050 -0.096 0.000 0.913 209 N CB 0.897 39.298 38.487 -0.143 0.000 1.129 209 N HN 0.312 nan 8.380 nan 0.000 0.444 210 M N 1.337 120.822 119.600 -0.192 0.000 2.423 210 M HA 0.477 4.958 4.480 0.001 0.000 0.335 210 M C -0.731 175.506 176.300 -0.105 0.000 1.177 210 M CA -0.751 54.388 55.300 -0.269 0.000 1.038 210 M CB 1.194 33.667 32.600 -0.211 0.000 1.641 210 M HN 0.605 nan 8.290 nan 0.000 0.455 211 A N 2.498 125.285 122.820 -0.056 0.000 2.488 211 A HA 0.451 4.771 4.320 0.001 0.000 0.249 211 A C -0.060 177.521 177.584 -0.006 0.000 1.083 211 A CA 0.024 52.054 52.037 -0.012 0.000 0.768 211 A CB -0.193 18.818 19.000 0.018 0.000 1.017 211 A HN 0.792 nan 8.150 nan 0.000 0.496 212 T N 0.929 115.482 114.554 -0.002 0.000 2.863 212 T HA 0.648 4.999 4.350 0.001 0.000 0.285 212 T C 0.397 175.111 174.700 0.022 0.000 1.009 212 T CA 0.064 62.170 62.100 0.011 0.000 0.989 212 T CB 1.376 70.242 68.868 -0.003 0.000 1.004 212 T HN 1.317 nan 8.240 nan 0.000 0.455 213 G N 0.883 109.705 108.800 0.038 0.000 2.614 213 G HA2 0.411 4.371 3.960 0.001 0.000 0.239 213 G HA3 0.411 4.371 3.960 0.001 0.000 0.239 213 G C 1.224 176.140 174.900 0.027 0.000 1.240 213 G CA -0.314 44.811 45.100 0.042 0.000 0.842 213 G HN 1.224 nan 8.290 nan 0.000 0.584 214 G N 0.148 108.962 108.800 0.024 0.000 2.499 214 G HA2 -0.200 3.761 3.960 0.001 0.000 0.221 214 G HA3 -0.200 3.761 3.960 0.001 0.000 0.221 214 G C 1.057 175.965 174.900 0.014 0.000 1.109 214 G CA 1.266 46.375 45.100 0.015 0.000 0.749 214 G HN 0.739 nan 8.290 nan 0.000 0.568 215 D N -0.546 119.867 120.400 0.020 0.000 2.370 215 D HA 0.224 4.865 4.640 0.001 0.000 0.230 215 D C 1.644 177.956 176.300 0.019 0.000 1.143 215 D CA 0.447 54.459 54.000 0.020 0.000 0.834 215 D CB -0.390 40.426 40.800 0.027 0.000 0.944 215 D HN 0.391 nan 8.370 nan 0.000 0.504 216 G N 0.812 109.620 108.800 0.014 0.000 2.377 216 G HA2 -0.342 3.618 3.960 0.001 0.000 0.250 216 G HA3 -0.342 3.618 3.960 0.001 0.000 0.250 216 G C 0.393 175.308 174.900 0.025 0.000 1.039 216 G CA 0.346 45.454 45.100 0.012 0.000 0.625 216 G HN 0.468 nan 8.290 nan 0.000 0.526 217 K N 2.253 122.672 120.400 0.031 0.000 2.295 217 K HA 0.370 4.691 4.320 0.001 0.000 0.270 217 K C -2.137 174.490 176.600 0.044 0.000 1.011 217 K CA -0.974 55.335 56.287 0.037 0.000 0.953 217 K CB 0.945 33.471 32.500 0.044 0.000 0.956 217 K HN 0.224 nan 8.250 nan 0.000 0.477 218 P HA 0.024 nan 4.420 nan 0.000 0.278 218 P C -0.729 176.605 177.300 0.056 0.000 1.238 218 P CA -0.410 62.715 63.100 0.042 0.000 0.794 218 P CB 0.623 32.349 31.700 0.043 0.000 0.955 219 N N 0.995 119.730 118.700 0.058 0.000 2.231 219 N HA -0.111 4.630 4.740 0.001 0.000 0.223 219 N C 0.920 176.506 175.510 0.126 0.000 1.329 219 N CA 0.167 53.278 53.050 0.102 0.000 0.889 219 N CB -0.061 38.472 38.487 0.077 0.000 1.125 219 N HN 0.559 nan 8.380 nan 0.000 0.447 220 Y N 0.079 120.442 120.300 0.104 0.000 2.301 220 Y HA 0.042 4.593 4.550 0.001 0.000 0.295 220 Y C 0.578 176.527 175.900 0.081 0.000 1.119 220 Y CA 0.839 59.020 58.100 0.136 0.000 1.162 220 Y CB 0.158 38.770 38.460 0.254 0.000 1.046 220 Y HN 0.446 nan 8.280 nan 0.000 0.538 221 D N 1.312 121.578 120.400 -0.222 0.000 2.393 221 D HA 0.018 4.658 4.640 0.001 0.000 0.232 221 D C -0.133 176.079 176.300 -0.147 0.000 1.192 221 D CA 0.019 53.855 54.000 -0.273 0.000 0.882 221 D CB 0.863 41.648 40.800 -0.025 0.000 1.038 221 D HN 0.391 nan 8.370 nan 0.000 0.499 222 Q N 2.470 122.151 119.800 -0.199 0.000 2.220 222 Q HA 0.024 4.365 4.340 0.001 0.000 0.205 222 Q C 0.555 176.534 176.000 -0.035 0.000 0.865 222 Q CA -0.026 55.730 55.803 -0.079 0.000 0.960 222 Q CB 0.515 29.205 28.738 -0.079 0.000 1.097 222 Q HN 0.561 nan 8.270 nan 0.000 0.493 223 D N 1.314 121.670 120.400 -0.075 0.000 2.170 223 D HA -0.228 4.412 4.640 0.001 0.000 0.193 223 D C 1.686 178.117 176.300 0.219 0.000 1.004 223 D CA 1.894 55.908 54.000 0.023 0.000 0.860 223 D CB 0.104 41.035 40.800 0.219 0.000 0.931 223 D HN 0.344 nan 8.370 nan 0.000 0.448 224 A N -0.194 122.734 122.820 0.180 0.000 1.898 224 A HA -0.216 4.105 4.320 0.001 0.000 0.216 224 A C 2.019 179.727 177.584 0.207 0.000 1.181 224 A CA 1.882 54.034 52.037 0.191 0.000 0.620 224 A CB -0.866 18.222 19.000 0.147 0.000 0.819 224 A HN 0.346 nan 8.150 nan 0.000 0.442 225 H N 0.837 119.963 119.070 0.094 0.000 2.319 225 H HA -0.152 4.405 4.556 0.001 0.000 0.299 225 H C 2.225 177.633 175.328 0.133 0.000 1.092 225 H CA 2.295 58.404 56.048 0.101 0.000 1.302 225 H CB -0.082 29.730 29.762 0.083 0.000 1.373 225 H HN 0.605 nan 8.280 nan 0.000 0.497 226 R N -0.345 120.215 120.500 0.101 0.000 2.200 226 R HA -0.034 4.307 4.340 0.001 0.000 0.208 226 R C 2.108 178.597 176.300 0.315 0.000 1.033 226 R CA 1.151 57.313 56.100 0.103 0.000 1.000 226 R CB -0.157 30.137 30.300 -0.010 0.000 0.906 226 R HN 0.266 nan 8.270 nan 0.000 0.462 227 Q N 1.843 121.896 119.800 0.422 0.000 2.224 227 Q HA -0.045 4.295 4.340 0.001 0.000 0.203 227 Q C 0.957 177.095 176.000 0.229 0.000 0.970 227 Q CA 1.663 57.706 55.803 0.399 0.000 0.865 227 Q CB -0.156 28.778 28.738 0.327 0.000 0.922 227 Q HN 0.563 nan 8.270 nan 0.000 0.445 228 N N -1.357 117.441 118.700 0.162 0.000 2.515 228 N HA 0.055 4.796 4.740 0.001 0.000 0.185 228 N C 0.853 176.439 175.510 0.127 0.000 1.109 228 N CA 0.192 53.313 53.050 0.118 0.000 0.903 228 N CB 0.247 38.770 38.487 0.061 0.000 0.969 228 N HN 0.252 nan 8.380 nan 0.000 0.450 229 L N -0.432 120.873 121.223 0.136 0.000 2.362 229 L HA 0.064 4.404 4.340 0.001 0.000 0.204 229 L C 2.082 179.103 176.870 0.251 0.000 1.060 229 L CA 0.250 55.175 54.840 0.142 0.000 0.827 229 L CB -0.194 41.904 42.059 0.065 0.000 1.027 229 L HN 0.077 nan 8.230 nan 0.000 0.474 230 V N -2.882 117.219 119.914 0.310 0.000 2.867 230 V HA -0.116 4.004 4.120 0.001 0.000 0.260 230 V C 1.912 178.233 176.094 0.379 0.000 1.099 230 V CA 1.563 64.118 62.300 0.426 0.000 1.122 230 V CB -0.781 31.345 31.823 0.506 0.000 0.708 230 V HN 0.393 nan 8.190 nan 0.000 0.490 231 N N -0.151 118.717 118.700 0.279 0.000 2.220 231 N HA -0.071 4.669 4.740 0.001 0.000 0.182 231 N C 1.292 176.930 175.510 0.213 0.000 1.023 231 N CA 1.711 54.888 53.050 0.212 0.000 0.856 231 N CB -0.541 38.039 38.487 0.154 0.000 0.997 231 N HN 0.792 nan 8.380 nan 0.000 0.429 232 W N 1.539 122.869 121.300 0.050 0.000 2.350 232 W HA -0.132 4.529 4.660 0.001 0.000 0.289 232 W C 1.617 178.137 176.519 0.001 0.000 1.215 232 W CA 0.944 58.296 57.345 0.012 0.000 1.236 232 W CB -0.037 29.413 29.460 -0.017 0.000 1.130 232 W HN -0.216 nan 8.180 nan 0.000 0.541 233 V N 0.539 120.680 119.914 0.378 0.000 2.453 233 V HA -0.269 3.851 4.120 0.001 0.000 0.247 233 V C 2.292 178.401 176.094 0.025 0.000 1.048 233 V CA 2.268 64.654 62.300 0.143 0.000 1.049 233 V CB -0.903 30.889 31.823 -0.051 0.000 0.672 233 V HN 0.245 nan 8.190 nan 0.000 0.457 234 D N 0.799 121.311 120.400 0.187 0.000 2.087 234 D HA -0.233 4.408 4.640 0.001 0.000 0.192 234 D C 1.905 178.217 176.300 0.020 0.000 0.993 234 D CA 1.430 55.548 54.000 0.198 0.000 0.828 234 D CB -0.015 40.891 40.800 0.177 0.000 0.968 234 D HN 0.387 nan 8.370 nan 0.000 0.448 235 K N 0.070 120.425 120.400 -0.075 0.000 2.585 235 K HA -0.046 4.275 4.320 0.001 0.000 0.194 235 K C 1.440 177.889 176.600 -0.252 0.000 1.037 235 K CA -0.059 56.135 56.287 -0.155 0.000 0.964 235 K CB 0.427 32.820 32.500 -0.178 0.000 0.787 235 K HN 0.076 nan 8.250 nan 0.000 0.488 236 V N -0.600 119.132 119.914 -0.303 0.000 3.528 236 V HA 0.197 4.317 4.120 0.001 0.000 0.294 236 V C 0.795 176.791 176.094 -0.163 0.000 1.404 236 V CA 0.906 63.005 62.300 -0.335 0.000 1.065 236 V CB 0.641 32.097 31.823 -0.611 0.000 0.904 236 V HN 0.532 nan 8.190 nan 0.000 0.435 237 G N -1.322 107.428 108.800 -0.084 0.000 2.229 237 G HA2 -0.085 3.876 3.960 0.001 0.000 0.189 237 G HA3 -0.085 3.876 3.960 0.001 0.000 0.189 237 G C 1.238 176.160 174.900 0.036 0.000 1.000 237 G CA 0.420 45.505 45.100 -0.024 0.000 0.663 237 G HN 1.485 nan 8.290 nan 0.000 0.493 238 G N 1.071 109.902 108.800 0.052 0.000 2.678 238 G HA2 -0.030 3.931 3.960 0.001 0.000 0.362 238 G HA3 -0.030 3.931 3.960 0.001 0.000 0.362 238 G C 1.992 177.002 174.900 0.184 0.000 1.169 238 G CA 3.041 48.248 45.100 0.178 0.000 0.933 238 G HN 1.983 nan 8.290 nan 0.000 0.587 239 A N -0.253 122.786 122.820 0.365 0.000 1.896 239 A HA 0.078 4.398 4.320 0.001 0.000 0.220 239 A C 2.833 180.492 177.584 0.125 0.000 1.206 239 A CA 3.764 55.963 52.037 0.270 0.000 0.647 239 A CB -1.022 18.097 19.000 0.199 0.000 0.828 239 A HN 2.158 nan 8.150 nan 0.000 0.455 240 A N -1.365 121.506 122.820 0.085 0.000 2.278 240 A HA 0.453 4.774 4.320 0.001 0.000 0.212 240 A C 1.159 178.756 177.584 0.021 0.000 1.213 240 A CA 0.806 52.869 52.037 0.044 0.000 0.840 240 A CB -0.379 18.641 19.000 0.033 0.000 0.866 240 A HN 0.463 nan 8.150 nan 0.000 0.489 241 S N -1.420 114.286 115.700 0.010 0.000 2.617 241 S HA 0.573 5.043 4.470 0.001 0.000 0.283 241 S C 1.157 175.742 174.600 -0.024 0.000 1.189 241 S CA 0.012 58.204 58.200 -0.014 0.000 1.036 241 S CB 1.448 64.625 63.200 -0.039 0.000 1.014 241 S HN 0.617 nan 8.310 nan 0.000 0.522 242 A N 3.260 126.074 122.820 -0.011 0.000 2.072 242 A HA 0.351 4.671 4.320 0.001 0.000 0.216 242 A C 1.216 178.781 177.584 -0.032 0.000 1.156 242 A CA 0.632 52.656 52.037 -0.021 0.000 0.701 242 A CB -1.039 17.958 19.000 -0.005 0.000 0.816 242 A HN 0.942 nan 8.150 nan 0.000 0.458 243 G N 0.159 108.957 108.800 -0.003 0.000 2.491 243 G HA2 0.463 4.424 3.960 0.001 0.000 0.242 243 G HA3 0.463 4.424 3.960 0.001 0.000 0.242 243 G C -0.115 174.761 174.900 -0.040 0.000 1.266 243 G CA 0.353 45.474 45.100 0.035 0.000 0.844 243 G HN 0.627 nan 8.290 nan 0.000 0.571 244 M N 0.061 119.625 119.600 -0.060 0.000 2.813 244 M HA 0.718 5.198 4.480 0.001 0.000 0.270 244 M C -1.002 175.160 176.300 -0.231 0.000 1.267 244 M CA -1.165 54.031 55.300 -0.173 0.000 0.822 244 M CB 1.945 34.403 32.600 -0.237 0.000 1.671 244 M HN 0.725 nan 8.290 nan 0.000 0.468 245 V N -1.442 118.314 119.914 -0.263 0.000 2.962 245 V HA 0.689 4.810 4.120 0.001 0.000 0.313 245 V C -0.988 174.963 176.094 -0.239 0.000 1.099 245 V CA -0.731 61.370 62.300 -0.332 0.000 0.971 245 V CB 1.908 33.580 31.823 -0.251 0.000 1.028 245 V HN 0.760 nan 8.190 nan 0.000 0.430 246 F N 1.516 121.348 119.950 -0.197 0.000 2.518 246 F HA 0.284 4.812 4.527 0.002 0.000 0.359 246 F C 1.203 176.952 175.800 -0.085 0.000 1.118 246 F CA -0.057 57.811 58.000 -0.219 0.000 1.287 246 F CB 0.321 39.054 39.000 -0.446 0.000 1.132 246 F HN 0.699 nan 8.300 nan 0.000 0.587 247 D N 3.645 124.157 120.400 0.187 0.000 2.551 247 D HA -0.006 4.635 4.640 0.001 0.000 0.223 247 D C 1.074 177.429 176.300 0.092 0.000 1.144 247 D CA 0.170 54.241 54.000 0.118 0.000 1.025 247 D CB -0.317 40.520 40.800 0.062 0.000 1.085 247 D HN 0.363 nan 8.370 nan 0.000 0.506 248 F N 0.518 120.570 119.950 0.170 0.000 2.293 248 F HA -0.146 4.381 4.527 0.001 0.000 0.300 248 F C 2.465 178.365 175.800 0.167 0.000 1.086 248 F CA 0.903 59.000 58.000 0.161 0.000 1.375 248 F CB -0.110 38.991 39.000 0.169 0.000 1.045 248 F HN 0.216 nan 8.300 nan 0.000 0.516 249 T N -1.403 113.358 114.554 0.346 0.000 2.684 249 T HA -0.208 4.142 4.350 0.001 0.000 0.267 249 T C 2.050 176.776 174.700 0.044 0.000 1.036 249 T CA 2.034 64.324 62.100 0.317 0.000 1.148 249 T CB -0.662 68.314 68.868 0.181 0.000 0.863 249 T HN 0.209 nan 8.240 nan 0.000 0.436 250 T N 1.689 116.207 114.554 -0.060 0.000 2.788 250 T HA -0.073 4.277 4.350 0.001 0.000 0.268 250 T C 2.071 176.560 174.700 -0.353 0.000 1.044 250 T CA 0.892 62.879 62.100 -0.188 0.000 1.139 250 T CB -0.137 68.635 68.868 -0.159 0.000 0.867 250 T HN 0.144 nan 8.240 nan 0.000 0.454 251 K N 0.908 121.023 120.400 -0.475 0.000 2.026 251 K HA -0.030 4.291 4.320 0.001 0.000 0.208 251 K C 2.518 178.687 176.600 -0.720 0.000 1.048 251 K CA 1.632 57.469 56.287 -0.750 0.000 0.929 251 K CB -0.968 30.926 32.500 -1.011 0.000 0.713 251 K HN 0.415 nan 8.250 nan 0.000 0.439 252 G N 1.156 109.649 108.800 -0.512 0.000 2.402 252 G HA2 -0.183 3.777 3.960 0.001 0.000 0.216 252 G HA3 -0.183 3.777 3.960 0.001 0.000 0.216 252 G C 1.768 176.509 174.900 -0.264 0.000 1.162 252 G CA 0.685 45.570 45.100 -0.357 0.000 0.777 252 G HN 0.285 nan 8.290 nan 0.000 0.539 253 I N -0.066 120.359 120.570 -0.242 0.000 2.252 253 I HA -0.072 4.098 4.170 0.001 0.000 0.245 253 I C 2.528 178.429 176.117 -0.360 0.000 1.102 253 I CA 0.507 61.653 61.300 -0.258 0.000 1.385 253 I CB -0.176 37.682 38.000 -0.236 0.000 1.064 253 I HN 0.133 nan 8.210 nan 0.000 0.414 254 L N 0.922 121.894 121.223 -0.419 0.000 2.141 254 L HA -0.134 4.206 4.340 0.001 0.000 0.209 254 L C 1.925 178.504 176.870 -0.485 0.000 1.094 254 L CA 1.781 56.338 54.840 -0.472 0.000 0.763 254 L CB -0.947 40.834 42.059 -0.464 0.000 0.908 254 L HN 0.194 nan 8.230 nan 0.000 0.437 255 N N -1.025 117.363 118.700 -0.519 0.000 2.149 255 N HA -0.179 4.562 4.740 0.001 0.000 0.188 255 N C 1.647 176.852 175.510 -0.508 0.000 1.019 255 N CA 1.034 53.709 53.050 -0.625 0.000 0.857 255 N CB -0.049 38.049 38.487 -0.648 0.000 0.997 255 N HN 0.493 nan 8.380 nan 0.000 0.426 256 A N 0.254 122.848 122.820 -0.377 0.000 2.081 256 A HA 0.280 4.601 4.320 0.001 0.000 0.214 256 A C 2.101 179.468 177.584 -0.361 0.000 1.158 256 A CA 0.867 52.722 52.037 -0.304 0.000 0.724 256 A CB -0.179 18.694 19.000 -0.212 0.000 0.826 256 A HN 0.335 nan 8.150 nan 0.000 0.463 257 A N 0.234 122.798 122.820 -0.427 0.000 1.929 257 A HA 0.053 4.374 4.320 0.001 0.000 0.216 257 A C 2.190 179.543 177.584 -0.385 0.000 1.176 257 A CA 1.618 53.377 52.037 -0.463 0.000 0.628 257 A CB -1.148 17.552 19.000 -0.499 0.000 0.816 257 A HN 1.096 nan 8.150 nan 0.000 0.444 258 V N -2.035 117.646 119.914 -0.389 0.000 2.688 258 V HA -0.097 4.023 4.120 0.001 0.000 0.256 258 V C 0.360 176.311 176.094 -0.238 0.000 1.084 258 V CA 1.477 63.596 62.300 -0.300 0.000 1.103 258 V CB -0.843 30.770 31.823 -0.351 0.000 0.688 258 V HN 0.392 nan 8.190 nan 0.000 0.480 259 E N 2.008 122.051 120.200 -0.261 0.000 1.972 259 E HA 0.330 4.680 4.350 0.001 0.000 0.292 259 E C 1.475 177.990 176.600 -0.140 0.000 1.193 259 E CA 0.371 56.663 56.400 -0.180 0.000 1.228 259 E CB -0.349 29.245 29.700 -0.177 0.000 1.167 259 E HN 0.781 nan 8.360 nan 0.000 0.479 260 G N 2.527 111.263 108.800 -0.107 0.000 2.309 260 G HA2 -0.334 3.627 3.960 0.001 0.000 0.286 260 G HA3 -0.334 3.627 3.960 0.001 0.000 0.286 260 G C 0.213 175.068 174.900 -0.075 0.000 1.002 260 G CA 0.471 45.536 45.100 -0.058 0.000 0.786 260 G HN 0.477 nan 8.290 nan 0.000 0.511 261 E N -0.680 119.375 120.200 -0.242 0.000 4.129 261 E HA 0.311 4.662 4.350 0.001 0.000 0.222 261 E C 1.537 177.687 176.600 -0.751 0.000 1.179 261 E CA -0.509 55.558 56.400 -0.556 0.000 1.334 261 E CB 0.268 29.582 29.700 -0.644 0.000 1.202 261 E HN 0.359 nan 8.360 nan 0.000 0.428 262 L N 0.880 121.883 121.223 -0.367 0.000 2.275 262 L HA -0.082 4.258 4.340 0.001 0.000 0.215 262 L C 2.333 179.111 176.870 -0.155 0.000 1.119 262 L CA 0.803 55.496 54.840 -0.244 0.000 0.790 262 L CB -0.488 41.563 42.059 -0.013 0.000 0.919 262 L HN 0.580 nan 8.230 nan 0.000 0.443 263 W N 0.416 121.760 121.300 0.073 0.000 2.389 263 W HA -0.184 4.476 4.660 0.001 0.000 0.267 263 W C 1.663 178.274 176.519 0.153 0.000 1.219 263 W CA 0.204 57.625 57.345 0.126 0.000 1.189 263 W CB -1.015 28.471 29.460 0.042 0.000 1.129 263 W HN 0.164 nan 8.180 nan 0.000 0.581 264 R N 0.900 121.205 120.500 -0.325 0.000 2.280 264 R HA 0.058 4.398 4.340 0.001 0.000 0.207 264 R C 1.905 178.199 176.300 -0.009 0.000 1.043 264 R CA 0.508 56.541 56.100 -0.112 0.000 1.006 264 R CB -0.303 29.690 30.300 -0.512 0.000 0.885 264 R HN 0.259 nan 8.270 nan 0.000 0.467 265 L N 0.822 122.001 121.223 -0.073 0.000 2.660 265 L HA 0.241 4.581 4.340 0.001 0.000 0.238 265 L C 0.319 177.220 176.870 0.051 0.000 1.161 265 L CA 0.191 54.946 54.840 -0.142 0.000 0.937 265 L CB 0.037 41.813 42.059 -0.472 0.000 1.122 265 L HN 0.147 nan 8.230 nan 0.000 0.435 266 I N -0.090 120.568 120.570 0.146 0.000 2.692 266 I HA 0.224 4.395 4.170 0.001 0.000 0.293 266 I C -1.389 174.827 176.117 0.166 0.000 1.200 266 I CA -0.821 60.543 61.300 0.107 0.000 1.036 266 I CB 2.305 40.275 38.000 -0.050 0.000 1.258 266 I HN -0.034 nan 8.210 nan 0.000 0.421 267 D N 6.779 127.221 120.400 0.071 0.000 2.332 267 D HA 0.413 5.053 4.640 0.001 0.000 0.252 267 D C -2.297 174.083 176.300 0.135 0.000 1.050 267 D CA -2.218 51.830 54.000 0.080 0.000 0.970 267 D CB 0.978 41.750 40.800 -0.047 0.000 1.141 267 D HN 0.197 nan 8.370 nan 0.000 0.485 268 P HA -0.160 nan 4.420 nan 0.000 0.221 268 P C 0.823 178.186 177.300 0.105 0.000 1.141 268 P CA 1.281 64.471 63.100 0.149 0.000 0.794 268 P CB 0.141 31.936 31.700 0.157 0.000 0.764 269 Q N -2.206 117.655 119.800 0.102 0.000 2.360 269 Q HA 0.213 4.553 4.340 0.001 0.000 0.202 269 Q C 1.549 177.592 176.000 0.070 0.000 0.915 269 Q CA 0.869 56.729 55.803 0.096 0.000 0.943 269 Q CB -0.410 28.409 28.738 0.134 0.000 1.064 269 Q HN 0.276 nan 8.270 nan 0.000 0.511 270 G N 1.148 109.975 108.800 0.045 0.000 2.141 270 G HA2 -0.268 3.693 3.960 0.001 0.000 0.242 270 G HA3 -0.268 3.693 3.960 0.001 0.000 0.242 270 G C 0.067 174.990 174.900 0.038 0.000 0.982 270 G CA 0.344 45.454 45.100 0.017 0.000 0.662 270 G HN 0.307 nan 8.290 nan 0.000 0.527 271 K N -0.085 120.348 120.400 0.055 0.000 2.288 271 K HA 0.821 5.141 4.320 0.001 0.000 0.234 271 K C 0.707 177.339 176.600 0.053 0.000 1.037 271 K CA -0.323 56.005 56.287 0.069 0.000 0.914 271 K CB 1.296 33.853 32.500 0.094 0.000 1.197 271 K HN 0.478 nan 8.250 nan 0.000 0.471 272 A N 1.046 123.903 122.820 0.061 0.000 2.313 272 A HA 0.254 4.575 4.320 0.001 0.000 0.261 272 A C -1.936 175.603 177.584 -0.075 0.000 1.090 272 A CA -1.059 51.013 52.037 0.058 0.000 0.807 272 A CB -0.145 18.919 19.000 0.108 0.000 1.055 272 A HN 0.455 nan 8.150 nan 0.000 0.492 273 P HA 0.097 nan 4.420 nan 0.000 0.220 273 P C 1.076 178.221 177.300 -0.259 0.000 1.154 273 P CA 1.039 64.006 63.100 -0.221 0.000 0.830 273 P CB 0.038 31.614 31.700 -0.207 0.000 0.803 274 G N -0.185 108.525 108.800 -0.151 0.000 2.529 274 G HA2 0.060 4.021 3.960 0.001 0.000 0.277 274 G HA3 0.060 4.021 3.960 0.001 0.000 0.277 274 G C 1.158 175.998 174.900 -0.101 0.000 1.383 274 G CA -0.272 44.766 45.100 -0.104 0.000 1.050 274 G HN -0.048 nan 8.290 nan 0.000 0.526 275 V N 0.408 120.326 119.914 0.008 0.000 2.867 275 V HA -0.187 3.934 4.120 0.001 0.000 0.260 275 V C 2.663 178.850 176.094 0.155 0.000 1.099 275 V CA 1.959 64.329 62.300 0.118 0.000 1.122 275 V CB -0.822 31.093 31.823 0.153 0.000 0.708 275 V HN 0.686 nan 8.190 nan 0.000 0.490 276 M N 1.020 120.671 119.600 0.086 0.000 2.088 276 M HA -0.198 4.283 4.480 0.001 0.000 0.256 276 M C 1.940 178.320 176.300 0.134 0.000 1.071 276 M CA 2.568 57.928 55.300 0.101 0.000 1.097 276 M CB -0.585 32.054 32.600 0.065 0.000 1.315 276 M HN 0.417 nan 8.290 nan 0.000 0.406 277 G N -1.752 107.097 108.800 0.082 0.000 2.776 277 G HA2 -0.157 3.804 3.960 0.001 0.000 0.209 277 G HA3 -0.157 3.804 3.960 0.001 0.000 0.209 277 G C 0.658 175.734 174.900 0.292 0.000 1.145 277 G CA 0.071 45.241 45.100 0.116 0.000 0.791 277 G HN 0.535 nan 8.290 nan 0.000 0.530 278 W N -1.805 119.562 121.300 0.112 0.000 2.922 278 W HA 0.459 5.119 4.660 0.001 0.000 0.260 278 W C 0.050 176.666 176.519 0.161 0.000 1.088 278 W CA -0.826 56.582 57.345 0.106 0.000 1.694 278 W CB 0.026 29.555 29.460 0.114 0.000 1.064 278 W HN 0.076 nan 8.180 nan 0.000 0.611 279 W N 3.938 125.398 121.300 0.266 0.000 2.291 279 W HA 0.309 4.968 4.660 -0.001 0.000 0.288 279 W C -1.761 174.826 176.519 0.113 0.000 0.976 279 W CA -2.707 54.729 57.345 0.151 0.000 1.744 279 W CB 0.204 29.744 29.460 0.134 0.000 1.815 279 W HN -0.222 nan 8.180 nan 0.000 0.396 280 P HA -0.122 nan 4.420 nan 0.000 0.225 280 P C 1.011 178.398 177.300 0.145 0.000 1.148 280 P CA 1.489 64.712 63.100 0.206 0.000 0.779 280 P CB 0.262 32.061 31.700 0.164 0.000 0.780 281 A N -0.515 122.416 122.820 0.185 0.000 2.275 281 A HA 0.096 4.416 4.320 0.001 0.000 0.212 281 A C 1.591 179.114 177.584 -0.103 0.000 1.201 281 A CA 0.560 52.634 52.037 0.062 0.000 0.843 281 A CB -0.162 18.914 19.000 0.127 0.000 0.873 281 A HN -0.042 nan 8.150 nan 0.000 0.492 282 K N 0.067 120.338 120.400 -0.214 0.000 2.564 282 K HA 0.439 4.760 4.320 0.001 0.000 0.205 282 K C -0.423 176.059 176.600 -0.197 0.000 1.053 282 K CA 0.361 56.428 56.287 -0.367 0.000 1.072 282 K CB 0.735 32.701 32.500 -0.890 0.000 0.822 282 K HN 0.289 nan 8.250 nan 0.000 0.497 283 A N 0.935 123.706 122.820 -0.082 0.000 2.340 283 A HA 0.497 4.818 4.320 0.001 0.000 0.297 283 A C -0.471 177.110 177.584 -0.005 0.000 1.195 283 A CA -0.525 51.500 52.037 -0.019 0.000 0.769 283 A CB 1.034 20.064 19.000 0.051 0.000 1.163 283 A HN -0.037 nan 8.150 nan 0.000 0.472 284 V N 3.867 123.784 119.914 0.005 0.000 2.353 284 V HA 0.356 4.476 4.120 0.001 0.000 0.264 284 V C 0.960 177.178 176.094 0.206 0.000 1.049 284 V CA 0.156 62.506 62.300 0.082 0.000 0.896 284 V CB 0.697 32.557 31.823 0.062 0.000 1.025 284 V HN 1.003 nan 8.190 nan 0.000 0.475 285 T N 2.980 117.616 114.554 0.136 0.000 2.899 285 T HA 0.796 5.147 4.350 0.001 0.000 0.284 285 T C -0.594 174.214 174.700 0.181 0.000 1.004 285 T CA -0.393 61.772 62.100 0.108 0.000 1.043 285 T CB 1.478 70.339 68.868 -0.013 0.000 1.013 285 T HN 0.683 nan 8.240 nan 0.000 0.518 286 F N -1.418 118.359 119.950 -0.288 0.000 2.773 286 F HA 0.636 5.163 4.527 0.001 0.000 0.314 286 F C -0.220 175.268 175.800 -0.519 0.000 1.160 286 F CA -1.466 56.314 58.000 -0.366 0.000 0.920 286 F CB 0.344 39.103 39.000 -0.403 0.000 1.323 286 F HN 0.284 nan 8.300 nan 0.000 0.457 287 V N -0.494 119.056 119.914 -0.607 0.000 2.672 287 V HA 0.270 4.391 4.120 0.001 0.000 0.242 287 V C -0.302 175.396 176.094 -0.660 0.000 1.059 287 V CA 1.288 63.054 62.300 -0.890 0.000 1.081 287 V CB -0.251 30.940 31.823 -1.054 0.000 0.752 287 V HN 0.798 nan 8.190 nan 0.000 0.472 288 D N -1.201 118.963 120.400 -0.393 0.000 2.683 288 D HA 0.301 4.942 4.640 0.001 0.000 0.246 288 D C -1.223 174.630 176.300 -0.745 0.000 1.238 288 D CA -0.290 53.439 54.000 -0.451 0.000 0.759 288 D CB 2.281 42.765 40.800 -0.526 0.000 1.349 288 D HN 0.349 nan 8.370 nan 0.000 0.426 289 N N -1.300 116.954 118.700 -0.742 0.000 3.369 289 N HA 0.156 4.896 4.740 0.001 0.000 0.362 289 N C 0.924 176.044 175.510 -0.651 0.000 1.523 289 N CA -0.266 52.306 53.050 -0.796 0.000 0.684 289 N CB -0.113 38.061 38.487 -0.522 0.000 1.796 289 N HN 0.430 nan 8.380 nan 0.000 0.641 290 H N -2.013 116.830 119.070 -0.378 0.000 2.548 290 H HA 0.219 4.775 4.556 0.001 0.000 0.268 290 H C -0.440 174.745 175.328 -0.238 0.000 0.975 290 H CA 0.668 56.614 56.048 -0.170 0.000 1.195 290 H CB -0.047 29.672 29.762 -0.073 0.000 1.397 290 H HN 0.448 nan 8.280 nan 0.000 0.572 291 D N 1.115 121.103 120.400 -0.687 0.000 2.320 291 D HA -0.093 4.548 4.640 0.001 0.000 0.228 291 D C 2.285 178.508 176.300 -0.128 0.000 0.978 291 D CA 2.407 56.140 54.000 -0.444 0.000 0.905 291 D CB -0.464 40.212 40.800 -0.207 0.000 1.051 291 D HN 0.518 nan 8.370 nan 0.000 0.471 292 T N -1.308 113.225 114.554 -0.035 0.000 2.915 292 T HA 0.063 4.413 4.350 0.001 0.000 0.269 292 T C 1.274 175.989 174.700 0.026 0.000 1.071 292 T CA 1.257 63.430 62.100 0.122 0.000 1.132 292 T CB -0.098 68.846 68.868 0.127 0.000 0.878 292 T HN 0.123 nan 8.240 nan 0.000 0.479 293 G N -0.506 108.222 108.800 -0.120 0.000 3.286 293 G HA2 0.515 4.475 3.960 0.001 0.000 0.166 293 G HA3 0.515 4.475 3.960 0.001 0.000 0.166 293 G C 0.184 175.116 174.900 0.054 0.000 1.155 293 G CA 0.263 45.334 45.100 -0.047 0.000 0.871 293 G HN 0.450 nan 8.290 nan 0.000 0.637 294 S N -1.862 113.966 115.700 0.213 0.000 3.938 294 S HA -0.315 4.155 4.470 0.001 0.000 0.624 294 S C 1.660 176.411 174.600 0.253 0.000 2.186 294 S CA 3.319 61.715 58.200 0.327 0.000 4.144 294 S CB -1.666 61.754 63.200 0.367 0.000 0.230 294 S HN 1.946 nan 8.310 nan 0.000 0.755 295 T N -0.577 114.132 114.554 0.258 0.000 3.145 295 T HA 0.440 4.791 4.350 0.001 0.000 0.255 295 T C 1.111 175.905 174.700 0.156 0.000 1.039 295 T CA 0.487 62.734 62.100 0.244 0.000 0.928 295 T CB 0.367 69.436 68.868 0.334 0.000 1.029 295 T HN 0.505 nan 8.240 nan 0.000 0.554 296 Q N 0.729 120.516 119.800 -0.022 0.000 2.394 296 Q HA 0.439 4.780 4.340 0.001 0.000 0.218 296 Q C 1.382 177.358 176.000 -0.039 0.000 0.907 296 Q CA 0.312 56.022 55.803 -0.155 0.000 0.919 296 Q CB 0.172 28.603 28.738 -0.511 0.000 1.051 296 Q HN 0.644 nan 8.270 nan 0.000 0.538 297 A N 1.214 124.040 122.820 0.010 0.000 2.462 297 A HA -0.259 4.061 4.320 0.001 0.000 0.294 297 A C 0.994 178.633 177.584 0.091 0.000 1.461 297 A CA 0.781 52.863 52.037 0.075 0.000 0.765 297 A CB -1.750 17.314 19.000 0.106 0.000 1.071 297 A HN 0.444 nan 8.150 nan 0.000 0.401 298 M N -2.468 117.187 119.600 0.092 0.000 2.394 298 M HA 0.001 4.482 4.480 0.001 0.000 0.264 298 M C 0.864 177.313 176.300 0.248 0.000 1.073 298 M CA 1.372 56.737 55.300 0.109 0.000 1.111 298 M CB 0.173 32.828 32.600 0.093 0.000 1.401 298 M HN 0.772 nan 8.290 nan 0.000 0.448 299 W N 1.258 122.617 121.300 0.098 0.000 0.885 299 W HA 0.284 4.944 4.660 0.001 0.000 0.320 299 W C -2.922 173.630 176.519 0.054 0.000 0.884 299 W CA -2.436 54.970 57.345 0.101 0.000 1.281 299 W CB 0.324 29.913 29.460 0.215 0.000 1.324 299 W HN -0.160 nan 8.180 nan 0.000 0.495 300 P HA 0.104 nan 4.420 nan 0.000 0.272 300 P C -0.366 176.973 177.300 0.064 0.000 1.230 300 P CA 0.108 63.285 63.100 0.128 0.000 0.788 300 P CB 1.217 33.016 31.700 0.166 0.000 0.949 301 F N 2.238 122.122 119.950 -0.108 0.000 2.375 301 F HA 0.379 4.907 4.527 0.001 0.000 0.333 301 F C -1.815 173.950 175.800 -0.059 0.000 1.104 301 F CA -2.512 55.382 58.000 -0.177 0.000 1.149 301 F CB 0.478 39.331 39.000 -0.245 0.000 1.190 301 F HN 0.181 nan 8.300 nan 0.000 0.533 302 P HA -0.045 nan 4.420 nan 0.000 0.254 302 P C 0.397 177.797 177.300 0.167 0.000 1.186 302 P CA 0.586 63.595 63.100 -0.151 0.000 0.868 302 P CB 0.222 31.701 31.700 -0.369 0.000 0.856 303 S N 2.502 118.370 115.700 0.280 0.000 2.407 303 S HA -0.259 4.211 4.470 0.001 0.000 0.235 303 S C 1.341 176.205 174.600 0.439 0.000 1.036 303 S CA 1.701 60.192 58.200 0.484 0.000 1.013 303 S CB -0.689 62.787 63.200 0.460 0.000 0.820 303 S HN 0.558 nan 8.310 nan 0.000 0.476 304 D N 0.961 121.517 120.400 0.259 0.000 2.349 304 D HA -0.005 4.635 4.640 0.001 0.000 0.224 304 D C 0.869 177.278 176.300 0.183 0.000 1.029 304 D CA 0.269 54.399 54.000 0.216 0.000 0.879 304 D CB -0.084 40.794 40.800 0.132 0.000 0.906 304 D HN 0.508 nan 8.370 nan 0.000 0.528 305 K N 0.364 120.879 120.400 0.193 0.000 2.533 305 K HA 0.149 4.469 4.320 0.001 0.000 0.202 305 K C 1.390 178.149 176.600 0.265 0.000 1.096 305 K CA -0.103 56.283 56.287 0.164 0.000 1.056 305 K CB 1.518 34.052 32.500 0.056 0.000 0.890 305 K HN -0.076 nan 8.250 nan 0.000 0.552 306 V N 1.162 121.188 119.914 0.186 0.000 2.688 306 V HA -0.204 3.916 4.120 0.001 0.000 0.256 306 V C 2.064 177.882 176.094 -0.460 0.000 1.084 306 V CA 1.475 63.641 62.300 -0.223 0.000 1.103 306 V CB -0.446 31.170 31.823 -0.345 0.000 0.688 306 V HN 0.380 nan 8.190 nan 0.000 0.480 307 M N -1.163 118.189 119.600 -0.413 0.000 2.435 307 M HA -0.009 4.471 4.480 0.001 0.000 0.265 307 M C 2.146 178.159 176.300 -0.478 0.000 1.104 307 M CA 1.123 56.078 55.300 -0.574 0.000 1.140 307 M CB -0.666 31.528 32.600 -0.677 0.000 1.372 307 M HN 0.393 nan 8.290 nan 0.000 0.456 308 Q N -0.495 119.153 119.800 -0.254 0.000 2.226 308 Q HA -0.097 4.243 4.340 0.001 0.000 0.204 308 Q C 1.997 177.885 176.000 -0.186 0.000 0.975 308 Q CA 1.424 57.139 55.803 -0.146 0.000 0.866 308 Q CB -0.244 28.489 28.738 -0.008 0.000 0.915 308 Q HN 0.629 nan 8.270 nan 0.000 0.440 309 G N -0.232 108.377 108.800 -0.319 0.000 2.414 309 G HA2 -0.247 3.714 3.960 0.001 0.000 0.215 309 G HA3 -0.247 3.714 3.960 0.001 0.000 0.215 309 G C 0.854 175.483 174.900 -0.451 0.000 1.188 309 G CA 0.468 45.269 45.100 -0.497 0.000 0.783 309 G HN 0.273 nan 8.290 nan 0.000 0.537 310 Y N 1.481 121.546 120.300 -0.392 0.000 2.256 310 Y HA -0.003 4.548 4.550 0.001 0.000 0.288 310 Y C 3.108 178.877 175.900 -0.219 0.000 1.155 310 Y CA 0.751 58.675 58.100 -0.294 0.000 1.203 310 Y CB -0.360 37.894 38.460 -0.343 0.000 0.980 310 Y HN 0.267 nan 8.280 nan 0.000 0.530 311 A N -1.266 121.449 122.820 -0.175 0.000 2.015 311 A HA -0.218 4.102 4.320 0.001 0.000 0.219 311 A C 1.998 179.628 177.584 0.077 0.000 1.163 311 A CA 1.558 53.525 52.037 -0.117 0.000 0.646 311 A CB -0.981 17.861 19.000 -0.264 0.000 0.806 311 A HN 0.597 nan 8.150 nan 0.000 0.448 312 Y N 0.906 121.127 120.300 -0.132 0.000 2.177 312 Y HA -0.010 4.540 4.550 0.001 0.000 0.291 312 Y C 2.054 177.854 175.900 -0.167 0.000 1.117 312 Y CA 1.563 59.550 58.100 -0.188 0.000 1.114 312 Y CB -0.238 38.009 38.460 -0.356 0.000 1.017 312 Y HN 0.319 nan 8.280 nan 0.000 0.505 313 I N -1.184 119.330 120.570 -0.095 0.000 2.493 313 I HA -0.144 4.026 4.170 0.001 0.000 0.254 313 I C 1.424 177.520 176.117 -0.035 0.000 1.160 313 I CA 1.396 62.614 61.300 -0.136 0.000 1.445 313 I CB -0.591 37.332 38.000 -0.128 0.000 1.086 313 I HN 0.156 nan 8.210 nan 0.000 0.433 314 L N 1.483 122.729 121.223 0.038 0.000 2.627 314 L HA 0.103 4.443 4.340 0.001 0.000 0.233 314 L C 1.540 178.467 176.870 0.096 0.000 1.144 314 L CA 0.874 55.768 54.840 0.091 0.000 0.892 314 L CB -0.545 41.593 42.059 0.132 0.000 1.039 314 L HN 0.545 nan 8.230 nan 0.000 0.442 315 T N -7.170 107.444 114.554 0.101 0.000 3.046 315 T HA 0.157 4.507 4.350 0.001 0.000 0.270 315 T C 0.568 175.306 174.700 0.065 0.000 0.920 315 T CA -0.328 61.840 62.100 0.113 0.000 0.874 315 T CB 0.196 69.158 68.868 0.157 0.000 1.214 315 T HN 0.058 nan 8.240 nan 0.000 0.536 316 H N 2.116 121.098 119.070 -0.146 0.000 2.500 316 H HA 0.619 5.175 4.556 0.001 0.000 0.351 316 H C -2.506 172.759 175.328 -0.105 0.000 1.281 316 H CA -1.627 54.312 56.048 -0.182 0.000 1.368 316 H CB 0.266 29.757 29.762 -0.451 0.000 1.616 316 H HN 0.071 nan 8.280 nan 0.000 0.591 317 P HA 0.250 nan 4.420 nan 0.000 0.271 317 P C -0.275 177.048 177.300 0.039 0.000 1.233 317 P CA 0.673 63.796 63.100 0.039 0.000 0.789 317 P CB 0.516 32.248 31.700 0.053 0.000 0.951 318 G N -0.120 108.706 108.800 0.042 0.000 2.612 318 G HA2 -0.117 3.844 3.960 0.001 0.000 0.686 318 G HA3 -0.117 3.844 3.960 0.001 0.000 0.686 318 G C -1.122 173.786 174.900 0.014 0.000 1.274 318 G CA -0.888 44.232 45.100 0.032 0.000 0.849 318 G HN 0.455 nan 8.290 nan 0.000 0.595 319 I N 2.981 123.552 120.570 0.003 0.000 2.304 319 I HA 0.344 4.515 4.170 0.001 0.000 0.291 319 I C -1.738 174.394 176.117 0.024 0.000 1.018 319 I CA -1.982 59.313 61.300 -0.009 0.000 1.260 319 I CB 2.037 40.007 38.000 -0.050 0.000 1.390 319 I HN 0.294 nan 8.210 nan 0.000 0.475 320 P HA 0.110 nan 4.420 nan 0.000 0.288 320 P C -1.025 176.343 177.300 0.114 0.000 1.267 320 P CA -0.489 62.654 63.100 0.071 0.000 0.815 320 P CB 1.691 33.435 31.700 0.073 0.000 0.989 321 C N 5.791 125.185 119.300 0.158 0.000 2.322 321 C HA 0.536 4.997 4.460 0.001 0.000 0.324 321 C C 0.123 175.242 174.990 0.214 0.000 1.249 321 C CA -0.783 58.355 59.018 0.200 0.000 1.453 321 C CB -1.340 26.543 27.740 0.238 0.000 2.145 321 C HN 0.475 nan 8.230 nan 0.000 0.466 322 I N 5.776 126.447 120.570 0.169 0.000 2.428 322 I HA 0.256 4.427 4.170 0.001 0.000 0.289 322 I C -0.020 175.994 176.117 -0.171 0.000 1.019 322 I CA -0.138 61.228 61.300 0.111 0.000 1.351 322 I CB 0.735 38.723 38.000 -0.021 0.000 1.412 322 I HN 0.558 nan 8.210 nan 0.000 0.513 323 F N 6.715 126.569 119.950 -0.160 0.000 2.410 323 F HA 0.167 4.694 4.527 0.000 0.000 0.348 323 F C 0.744 176.324 175.800 -0.366 0.000 1.106 323 F CA -0.485 57.312 58.000 -0.337 0.000 1.163 323 F CB 0.478 39.270 39.000 -0.346 0.000 1.129 323 F HN 0.405 nan 8.300 nan 0.000 0.516 324 Y N 3.781 123.424 120.300 -1.095 0.000 1.911 324 Y HA -0.440 4.110 4.550 0.001 0.000 0.244 324 Y C 2.069 177.789 175.900 -0.301 0.000 1.139 324 Y CA 2.622 60.373 58.100 -0.583 0.000 1.070 324 Y CB -0.348 37.882 38.460 -0.384 0.000 0.919 324 Y HN 0.684 nan 8.280 nan 0.000 0.497 325 D N -0.974 119.251 120.400 -0.292 0.000 2.248 325 D HA -0.289 4.351 4.640 0.001 0.000 0.191 325 D C 1.952 178.362 176.300 0.184 0.000 1.013 325 D CA 2.399 56.471 54.000 0.121 0.000 0.883 325 D CB -0.917 40.030 40.800 0.244 0.000 0.915 325 D HN 0.688 nan 8.370 nan 0.000 0.448 326 H N -1.931 117.042 119.070 -0.162 0.000 2.387 326 H HA -0.087 4.470 4.556 0.001 0.000 0.299 326 H C 1.831 177.136 175.328 -0.037 0.000 1.090 326 H CA 0.699 56.638 56.048 -0.181 0.000 1.332 326 H CB -0.035 29.651 29.762 -0.126 0.000 1.386 326 H HN 0.110 nan 8.280 nan 0.000 0.516 327 F N -0.315 119.528 119.950 -0.178 0.000 2.219 327 F HA -0.046 4.482 4.527 0.001 0.000 0.294 327 F C 1.309 176.885 175.800 -0.374 0.000 1.086 327 F CA 0.937 58.738 58.000 -0.331 0.000 1.330 327 F CB 0.087 38.819 39.000 -0.447 0.000 1.047 327 F HN -0.027 nan 8.300 nan 0.000 0.495 328 F N -0.517 119.400 119.950 -0.055 0.000 2.622 328 F HA 0.183 4.710 4.527 0.001 0.000 0.288 328 F C 1.354 177.142 175.800 -0.021 0.000 1.120 328 F CA 0.533 58.464 58.000 -0.115 0.000 1.423 328 F CB -0.604 38.263 39.000 -0.223 0.000 1.127 328 F HN -0.106 nan 8.300 nan 0.000 0.588 329 N N -2.224 116.637 118.700 0.269 0.000 2.204 329 N HA 0.021 4.762 4.740 0.001 0.000 0.219 329 N C 0.190 175.839 175.510 0.233 0.000 1.151 329 N CA -0.021 53.184 53.050 0.258 0.000 0.867 329 N CB 0.145 38.824 38.487 0.320 0.000 1.043 329 N HN 0.150 nan 8.380 nan 0.000 0.516 330 W N 0.049 121.269 121.300 -0.133 0.000 2.702 330 W HA 0.364 5.025 4.660 0.001 0.000 0.369 330 W C 1.093 177.164 176.519 -0.746 0.000 0.987 330 W CA -0.373 56.756 57.345 -0.360 0.000 1.702 330 W CB 0.523 29.793 29.460 -0.316 0.000 1.138 330 W HN 0.039 nan 8.180 nan 0.000 0.552 331 G N 0.347 108.979 108.800 -0.281 0.000 2.147 331 G HA2 -0.337 3.623 3.960 0.001 0.000 0.244 331 G HA3 -0.337 3.623 3.960 0.001 0.000 0.244 331 G C 0.150 174.913 174.900 -0.229 0.000 1.005 331 G CA 0.436 45.369 45.100 -0.279 0.000 0.713 331 G HN 0.167 nan 8.290 nan 0.000 0.515 332 F N 0.056 119.995 119.950 -0.019 0.000 2.683 332 F HA 0.369 4.896 4.527 0.001 0.000 0.306 332 F C 1.915 177.548 175.800 -0.277 0.000 1.102 332 F CA -0.388 57.549 58.000 -0.105 0.000 1.244 332 F CB 0.167 39.100 39.000 -0.112 0.000 1.029 332 F HN 0.219 nan 8.300 nan 0.000 0.545 333 K N 1.209 121.453 120.400 -0.259 0.000 1.990 333 K HA -0.259 4.061 4.320 0.001 0.000 0.225 333 K C 1.186 177.520 176.600 -0.444 0.000 1.053 333 K CA 2.697 58.568 56.287 -0.693 0.000 0.982 333 K CB -0.271 31.867 32.500 -0.604 0.000 0.734 333 K HN 0.097 nan 8.250 nan 0.000 0.448 334 D N 0.396 120.668 120.400 -0.213 0.000 2.127 334 D HA -0.221 4.419 4.640 0.001 0.000 0.190 334 D C 2.088 178.363 176.300 -0.042 0.000 1.000 334 D CA 1.424 55.366 54.000 -0.097 0.000 0.839 334 D CB -0.488 40.283 40.800 -0.050 0.000 0.955 334 D HN 0.365 nan 8.370 nan 0.000 0.446 335 Q N -0.368 119.430 119.800 -0.002 0.000 2.197 335 Q HA -0.190 4.151 4.340 0.001 0.000 0.211 335 Q C 2.329 178.330 176.000 0.002 0.000 0.993 335 Q CA 1.129 56.952 55.803 0.034 0.000 0.883 335 Q CB -0.168 28.619 28.738 0.081 0.000 0.916 335 Q HN 0.408 nan 8.270 nan 0.000 0.418 336 I N -0.519 120.028 120.570 -0.039 0.000 2.233 336 I HA -0.211 3.959 4.170 0.001 0.000 0.243 336 I C 2.242 178.417 176.117 0.098 0.000 1.093 336 I CA 0.845 62.135 61.300 -0.017 0.000 1.380 336 I CB -0.325 37.663 38.000 -0.020 0.000 1.067 336 I HN 0.160 nan 8.210 nan 0.000 0.413 337 A N 0.668 123.582 122.820 0.156 0.000 2.067 337 A HA -0.032 4.288 4.320 0.001 0.000 0.219 337 A C 2.472 180.109 177.584 0.087 0.000 1.158 337 A CA 1.431 53.568 52.037 0.166 0.000 0.661 337 A CB -0.574 18.541 19.000 0.191 0.000 0.801 337 A HN 0.425 nan 8.150 nan 0.000 0.452 338 A N -0.095 122.759 122.820 0.057 0.000 1.969 338 A HA 0.025 4.345 4.320 0.001 0.000 0.218 338 A C 2.090 179.707 177.584 0.055 0.000 1.169 338 A CA 1.424 53.485 52.037 0.040 0.000 0.635 338 A CB -0.448 18.565 19.000 0.022 0.000 0.810 338 A HN 0.487 nan 8.150 nan 0.000 0.445 339 L N -0.879 120.387 121.223 0.072 0.000 2.034 339 L HA -0.087 4.253 4.340 0.001 0.000 0.203 339 L C 2.420 179.347 176.870 0.095 0.000 1.074 339 L CA 0.916 55.808 54.840 0.087 0.000 0.748 339 L CB -0.956 41.155 42.059 0.087 0.000 0.905 339 L HN 0.164 nan 8.230 nan 0.000 0.439 340 V N 0.796 120.775 119.914 0.109 0.000 2.363 340 V HA -0.395 3.726 4.120 0.001 0.000 0.254 340 V C 2.791 178.947 176.094 0.104 0.000 1.074 340 V CA 2.038 64.425 62.300 0.144 0.000 1.069 340 V CB -1.294 30.621 31.823 0.152 0.000 0.659 340 V HN 0.528 nan 8.190 nan 0.000 0.455 341 A N -0.024 122.832 122.820 0.060 0.000 1.845 341 A HA -0.166 4.155 4.320 0.001 0.000 0.215 341 A C 2.174 179.771 177.584 0.022 0.000 1.195 341 A CA 2.018 54.065 52.037 0.015 0.000 0.616 341 A CB -0.558 18.453 19.000 0.018 0.000 0.832 341 A HN 0.471 nan 8.150 nan 0.000 0.443 342 I N -0.783 119.816 120.570 0.048 0.000 2.087 342 I HA -0.351 3.820 4.170 0.001 0.000 0.240 342 I C 2.765 178.923 176.117 0.069 0.000 1.054 342 I CA 2.104 63.440 61.300 0.061 0.000 1.311 342 I CB -0.388 37.661 38.000 0.082 0.000 1.024 342 I HN 0.398 nan 8.210 nan 0.000 0.402 343 R N 1.045 121.600 120.500 0.092 0.000 2.117 343 R HA -0.248 4.092 4.340 0.001 0.000 0.243 343 R C 2.294 178.658 176.300 0.106 0.000 1.143 343 R CA 1.913 58.083 56.100 0.116 0.000 0.968 343 R CB -0.116 30.279 30.300 0.158 0.000 0.863 343 R HN 0.307 nan 8.270 nan 0.000 0.444 344 K N 0.081 120.503 120.400 0.036 0.000 2.044 344 K HA -0.116 4.205 4.320 0.001 0.000 0.204 344 K C 2.268 178.836 176.600 -0.053 0.000 1.049 344 K CA 0.902 57.127 56.287 -0.104 0.000 0.945 344 K CB -0.118 32.160 32.500 -0.370 0.000 0.724 344 K HN 0.051 nan 8.250 nan 0.000 0.440 345 R N 0.741 121.224 120.500 -0.028 0.000 2.117 345 R HA -0.120 4.221 4.340 0.001 0.000 0.243 345 R C 0.667 176.973 176.300 0.010 0.000 1.143 345 R CA 1.767 57.861 56.100 -0.010 0.000 0.968 345 R CB -0.162 30.140 30.300 0.003 0.000 0.863 345 R HN 0.236 nan 8.270 nan 0.000 0.444 346 N N -0.052 118.666 118.700 0.030 0.000 2.314 346 N HA 0.044 4.784 4.740 0.001 0.000 0.200 346 N C 0.322 175.858 175.510 0.044 0.000 1.135 346 N CA 0.871 53.946 53.050 0.041 0.000 0.835 346 N CB 0.974 39.498 38.487 0.062 0.000 0.989 346 N HN 0.460 nan 8.380 nan 0.000 0.478 347 G N 1.595 110.420 108.800 0.042 0.000 2.341 347 G HA2 -0.287 3.673 3.960 0.001 0.000 0.292 347 G HA3 -0.287 3.673 3.960 0.001 0.000 0.292 347 G C 0.112 175.054 174.900 0.070 0.000 1.021 347 G CA 0.068 45.200 45.100 0.054 0.000 0.905 347 G HN 0.370 nan 8.290 nan 0.000 0.508 348 I N 0.747 121.368 120.570 0.085 0.000 2.581 348 I HA 0.546 4.717 4.170 0.001 0.000 0.288 348 I C 1.104 177.278 176.117 0.095 0.000 1.047 348 I CA 0.373 61.721 61.300 0.080 0.000 1.374 348 I CB 1.342 39.387 38.000 0.076 0.000 1.423 348 I HN 0.390 nan 8.210 nan 0.000 0.549 349 T N 0.969 115.564 114.554 0.068 0.000 2.696 349 T HA 0.507 4.857 4.350 0.001 0.000 0.291 349 T C 0.789 175.514 174.700 0.042 0.000 1.095 349 T CA -0.184 61.950 62.100 0.056 0.000 1.026 349 T CB 1.340 70.241 68.868 0.055 0.000 1.390 349 T HN 0.517 nan 8.240 nan 0.000 0.513 350 A N 0.723 123.562 122.820 0.032 0.000 1.997 350 A HA -0.026 4.294 4.320 0.001 0.000 0.221 350 A C 2.071 179.689 177.584 0.057 0.000 1.172 350 A CA 2.547 54.605 52.037 0.035 0.000 0.645 350 A CB -1.605 17.409 19.000 0.024 0.000 0.813 350 A HN 1.368 nan 8.150 nan 0.000 0.454 351 T N -3.152 111.438 114.554 0.061 0.000 3.134 351 T HA 0.368 4.718 4.350 0.001 0.000 0.260 351 T C 0.502 175.235 174.700 0.056 0.000 1.027 351 T CA 0.338 62.481 62.100 0.072 0.000 0.913 351 T CB -0.190 68.727 68.868 0.081 0.000 1.046 351 T HN 0.160 nan 8.240 nan 0.000 0.553 352 S N 2.048 117.775 115.700 0.044 0.000 2.563 352 S HA 0.501 4.972 4.470 0.001 0.000 0.269 352 S C 0.829 175.444 174.600 0.025 0.000 1.364 352 S CA -0.327 57.892 58.200 0.032 0.000 1.010 352 S CB 0.185 63.398 63.200 0.022 0.000 0.877 352 S HN 0.830 nan 8.310 nan 0.000 0.549 353 A N 0.947 123.778 122.820 0.019 0.000 2.322 353 A HA 0.620 4.941 4.320 0.001 0.000 0.269 353 A C -0.559 177.019 177.584 -0.010 0.000 1.094 353 A CA -0.440 51.606 52.037 0.016 0.000 0.807 353 A CB 0.204 19.215 19.000 0.019 0.000 1.047 353 A HN 0.602 nan 8.150 nan 0.000 0.487 354 L N 1.132 122.352 121.223 -0.004 0.000 2.341 354 L HA 0.625 4.965 4.340 0.001 0.000 0.278 354 L C -0.128 176.734 176.870 -0.013 0.000 1.005 354 L CA -0.170 54.650 54.840 -0.032 0.000 0.818 354 L CB 1.513 43.575 42.059 0.006 0.000 1.259 354 L HN 0.682 nan 8.230 nan 0.000 0.418 355 K N 6.509 126.883 120.400 -0.043 0.000 2.675 355 K HA 0.418 4.739 4.320 0.001 0.000 0.224 355 K C -1.115 175.453 176.600 -0.053 0.000 1.003 355 K CA -0.469 55.800 56.287 -0.030 0.000 1.034 355 K CB 0.556 33.036 32.500 -0.032 0.000 1.218 355 K HN 0.688 nan 8.250 nan 0.000 0.507 356 I N 5.285 125.845 120.570 -0.017 0.000 2.683 356 I HA -0.101 4.069 4.170 0.001 0.000 0.286 356 I C 1.141 177.235 176.117 -0.038 0.000 1.175 356 I CA 0.215 61.493 61.300 -0.037 0.000 1.429 356 I CB 0.673 38.703 38.000 0.051 0.000 1.371 356 I HN 0.631 nan 8.210 nan 0.000 0.569 357 L N 6.217 127.380 121.223 -0.100 0.000 2.515 357 L HA 0.348 4.689 4.340 0.001 0.000 0.223 357 L C 0.388 177.246 176.870 -0.019 0.000 1.079 357 L CA 0.302 55.096 54.840 -0.077 0.000 0.857 357 L CB 0.237 42.198 42.059 -0.162 0.000 1.050 357 L HN 0.634 nan 8.230 nan 0.000 0.476 358 M N 0.449 120.053 119.600 0.007 0.000 2.307 358 M HA 0.221 4.701 4.480 0.001 0.000 0.279 358 M C -1.708 174.693 176.300 0.170 0.000 1.080 358 M CA -0.474 54.858 55.300 0.052 0.000 0.964 358 M CB 1.429 34.010 32.600 -0.030 0.000 1.825 358 M HN 0.092 nan 8.290 nan 0.000 0.489 359 H N 1.570 120.710 119.070 0.117 0.000 2.471 359 H HA 0.516 5.072 4.556 0.001 0.000 0.234 359 H C -1.314 174.154 175.328 0.234 0.000 1.388 359 H CA -0.577 55.613 56.048 0.238 0.000 1.198 359 H CB -0.173 29.756 29.762 0.278 0.000 1.714 359 H HN 0.676 nan 8.280 nan 0.000 0.536 360 E N 0.166 120.435 120.200 0.115 0.000 2.242 360 E HA 0.301 4.651 4.350 0.001 0.000 0.275 360 E C 1.114 177.837 176.600 0.205 0.000 1.002 360 E CA -0.389 56.086 56.400 0.125 0.000 0.841 360 E CB 1.495 31.217 29.700 0.036 0.000 1.109 360 E HN 0.538 nan 8.360 nan 0.000 0.394 361 G N 2.761 111.759 108.800 0.331 0.000 2.656 361 G HA2 -0.354 3.607 3.960 0.001 0.000 0.223 361 G HA3 -0.354 3.607 3.960 0.001 0.000 0.223 361 G C 0.889 175.844 174.900 0.093 0.000 1.130 361 G CA 1.794 47.061 45.100 0.278 0.000 0.758 361 G HN 0.744 nan 8.290 nan 0.000 0.608 362 D N -0.579 119.878 120.400 0.096 0.000 2.440 362 D HA 0.494 5.134 4.640 0.001 0.000 0.216 362 D C 0.463 176.811 176.300 0.080 0.000 1.150 362 D CA 0.415 54.453 54.000 0.064 0.000 0.832 362 D CB 0.195 41.028 40.800 0.055 0.000 0.992 362 D HN 0.415 nan 8.370 nan 0.000 0.502 363 A N 0.418 123.303 122.820 0.109 0.000 2.509 363 A HA 0.453 4.773 4.320 0.001 0.000 0.282 363 A C -2.183 175.517 177.584 0.194 0.000 1.054 363 A CA -0.882 51.234 52.037 0.131 0.000 0.820 363 A CB 0.654 19.705 19.000 0.086 0.000 1.333 363 A HN 0.199 nan 8.150 nan 0.000 0.409 364 Y N 3.148 123.505 120.300 0.096 0.000 2.345 364 Y HA 0.628 5.178 4.550 0.000 0.000 0.331 364 Y C -1.185 174.812 175.900 0.161 0.000 0.959 364 Y CA -0.673 57.505 58.100 0.131 0.000 1.204 364 Y CB 1.416 39.945 38.460 0.114 0.000 1.135 364 Y HN 0.516 nan 8.280 nan 0.000 0.477 365 V N 5.395 125.103 119.914 -0.343 0.000 2.715 365 V HA 0.974 5.094 4.120 0.001 0.000 0.310 365 V C -0.478 175.322 176.094 -0.491 0.000 1.054 365 V CA -0.334 61.789 62.300 -0.295 0.000 0.928 365 V CB 1.415 33.130 31.823 -0.181 0.000 1.007 365 V HN 0.941 nan 8.190 nan 0.000 0.437 366 A N 2.954 125.580 122.820 -0.324 0.000 2.609 366 A HA 0.837 5.157 4.320 0.001 0.000 0.291 366 A C -1.168 176.292 177.584 -0.208 0.000 1.096 366 A CA -0.605 51.264 52.037 -0.280 0.000 0.684 366 A CB 1.949 20.793 19.000 -0.260 0.000 1.282 366 A HN 0.808 nan 8.150 nan 0.000 0.412 367 E N 0.760 120.846 120.200 -0.191 0.000 2.224 367 E HA 0.587 4.938 4.350 0.001 0.000 0.265 367 E C -1.829 174.703 176.600 -0.113 0.000 0.878 367 E CA -0.554 55.754 56.400 -0.154 0.000 0.759 367 E CB 1.062 30.671 29.700 -0.152 0.000 1.164 367 E HN 0.441 nan 8.360 nan 0.000 0.414 368 I N 4.865 125.387 120.570 -0.080 0.000 2.354 368 I HA 0.218 4.389 4.170 0.001 0.000 0.286 368 I C -0.192 175.929 176.117 0.006 0.000 1.007 368 I CA -0.159 61.098 61.300 -0.073 0.000 1.167 368 I CB 1.497 39.427 38.000 -0.116 0.000 1.320 368 I HN 0.641 nan 8.210 nan 0.000 0.458 369 D N 4.560 124.968 120.400 0.013 0.000 3.079 369 D HA -0.187 4.454 4.640 0.001 0.000 0.214 369 D C 1.268 177.607 176.300 0.065 0.000 1.145 369 D CA 1.624 55.646 54.000 0.037 0.000 0.958 369 D CB -1.165 39.660 40.800 0.041 0.000 1.117 369 D HN 1.098 nan 8.370 nan 0.000 0.416 370 G N 0.165 109.017 108.800 0.088 0.000 2.283 370 G HA2 -0.403 3.558 3.960 0.001 0.000 0.280 370 G HA3 -0.403 3.558 3.960 0.001 0.000 0.280 370 G C 0.908 175.938 174.900 0.216 0.000 1.029 370 G CA 1.224 46.422 45.100 0.164 0.000 0.840 370 G HN 0.522 nan 8.290 nan 0.000 0.505 371 K N -1.848 118.678 120.400 0.211 0.000 2.511 371 K HA 0.393 4.713 4.320 0.001 0.000 0.209 371 K C 0.283 177.063 176.600 0.300 0.000 1.301 371 K CA 0.378 56.770 56.287 0.174 0.000 0.967 371 K CB 1.564 34.120 32.500 0.093 0.000 1.109 371 K HN 0.251 nan 8.250 nan 0.000 0.561 372 V N 1.607 121.700 119.914 0.298 0.000 2.841 372 V HA 0.413 4.534 4.120 0.001 0.000 0.310 372 V C -1.026 175.155 176.094 0.146 0.000 1.090 372 V CA -0.942 61.526 62.300 0.279 0.000 0.930 372 V CB 2.495 34.416 31.823 0.163 0.000 1.014 372 V HN -0.234 nan 8.190 nan 0.000 0.425 373 V N 3.900 123.905 119.914 0.152 0.000 2.623 373 V HA 0.598 4.718 4.120 0.001 0.000 0.304 373 V C -0.680 175.607 176.094 0.321 0.000 1.054 373 V CA -0.593 61.713 62.300 0.010 0.000 0.882 373 V CB 2.037 33.607 31.823 -0.421 0.000 1.002 373 V HN 0.641 nan 8.190 nan 0.000 0.424 374 V N 5.305 125.366 119.914 0.245 0.000 2.680 374 V HA 0.777 4.897 4.120 0.001 0.000 0.309 374 V C -0.808 175.509 176.094 0.371 0.000 1.052 374 V CA -0.497 62.027 62.300 0.374 0.000 0.908 374 V CB 1.907 33.937 31.823 0.346 0.000 1.001 374 V HN 0.849 nan 8.190 nan 0.000 0.431 375 K N 7.168 127.840 120.400 0.453 0.000 2.541 375 K HA 0.500 4.821 4.320 0.001 0.000 0.250 375 K C -1.377 175.432 176.600 0.348 0.000 0.950 375 K CA -0.454 56.057 56.287 0.375 0.000 0.805 375 K CB 1.666 34.434 32.500 0.445 0.000 1.166 375 K HN 0.819 nan 8.250 nan 0.000 0.430 376 I N -0.241 120.541 120.570 0.352 0.000 2.693 376 I HA 0.914 5.084 4.170 0.001 0.000 0.303 376 I C 0.037 176.277 176.117 0.204 0.000 1.025 376 I CA -0.531 60.935 61.300 0.276 0.000 1.086 376 I CB 2.263 40.402 38.000 0.232 0.000 1.268 376 I HN 0.744 nan 8.210 nan 0.000 0.440 377 G N 2.837 111.723 108.800 0.143 0.000 2.362 377 G HA2 0.191 4.151 3.960 0.001 0.000 0.656 377 G HA3 0.191 4.151 3.960 0.001 0.000 0.656 377 G C -0.788 174.162 174.900 0.084 0.000 1.376 377 G CA -0.407 44.752 45.100 0.097 0.000 0.971 377 G HN 1.249 nan 8.290 nan 0.000 0.636 378 S N -0.421 115.314 115.700 0.059 0.000 2.695 378 S HA 0.690 5.161 4.470 0.001 0.000 0.275 378 S C 0.079 174.707 174.600 0.046 0.000 1.203 378 S CA -0.307 57.922 58.200 0.049 0.000 1.061 378 S CB 0.873 64.095 63.200 0.036 0.000 1.152 378 S HN 1.123 nan 8.310 nan 0.000 0.495 379 R N 1.749 122.279 120.500 0.051 0.000 2.772 379 R HA 0.504 4.845 4.340 0.001 0.000 0.288 379 R C 0.821 177.148 176.300 0.046 0.000 1.365 379 R CA -0.071 56.056 56.100 0.046 0.000 1.023 379 R CB 0.361 30.692 30.300 0.051 0.000 1.261 379 R HN 0.521 nan 8.270 nan 0.000 0.422 380 A N 3.095 125.935 122.820 0.032 0.000 1.881 380 A HA -0.213 4.107 4.320 0.001 0.000 0.219 380 A C 0.621 178.230 177.584 0.040 0.000 1.215 380 A CA 2.053 54.106 52.037 0.027 0.000 0.648 380 A CB -0.387 18.623 19.000 0.016 0.000 0.832 380 A HN 0.745 nan 8.150 nan 0.000 0.455 381 D N -2.664 117.758 120.400 0.037 0.000 2.248 381 D HA 0.469 5.109 4.640 0.001 0.000 0.246 381 D C 0.199 176.521 176.300 0.037 0.000 1.027 381 D CA 0.440 54.465 54.000 0.042 0.000 0.853 381 D CB 1.869 42.685 40.800 0.027 0.000 1.243 381 D HN 0.412 nan 8.370 nan 0.000 0.462 382 V N 0.620 120.557 119.914 0.038 0.000 3.544 382 V HA 0.400 4.520 4.120 0.001 0.000 0.298 382 V C 1.618 177.675 176.094 -0.063 0.000 1.580 382 V CA 0.344 62.641 62.300 -0.005 0.000 1.122 382 V CB 0.260 32.090 31.823 0.012 0.000 0.951 382 V HN 0.551 nan 8.190 nan 0.000 0.448 383 G N 1.722 110.503 108.800 -0.031 0.000 2.545 383 G HA2 -0.290 3.670 3.960 0.001 0.000 0.222 383 G HA3 -0.290 3.670 3.960 0.001 0.000 0.222 383 G C 1.667 176.509 174.900 -0.098 0.000 1.126 383 G CA 1.831 46.891 45.100 -0.066 0.000 0.754 383 G HN 1.117 nan 8.290 nan 0.000 0.583 384 A N -0.610 122.169 122.820 -0.068 0.000 1.940 384 A HA 0.013 4.334 4.320 0.001 0.000 0.221 384 A C 1.687 179.214 177.584 -0.095 0.000 1.190 384 A CA 1.813 53.811 52.037 -0.065 0.000 0.647 384 A CB -0.434 18.538 19.000 -0.048 0.000 0.821 384 A HN 1.033 nan 8.150 nan 0.000 0.457 385 V N 1.437 121.269 119.914 -0.136 0.000 2.266 385 V HA 0.526 4.646 4.120 0.001 0.000 0.266 385 V C -1.410 174.506 176.094 -0.297 0.000 1.036 385 V CA -0.534 61.663 62.300 -0.173 0.000 0.828 385 V CB 0.416 32.155 31.823 -0.140 0.000 1.081 385 V HN 0.300 nan 8.190 nan 0.000 0.449 386 I N 6.562 126.939 120.570 -0.322 0.000 2.586 386 I HA 0.383 4.554 4.170 0.001 0.000 0.281 386 I C -2.248 173.690 176.117 -0.299 0.000 1.145 386 I CA -1.266 59.728 61.300 -0.510 0.000 1.073 386 I CB 1.548 39.163 38.000 -0.642 0.000 1.238 386 I HN 0.394 nan 8.210 nan 0.000 0.461 387 P HA 0.018 nan 4.420 nan 0.000 0.272 387 P C 0.121 177.587 177.300 0.277 0.000 1.225 387 P CA 0.016 63.136 63.100 0.033 0.000 0.800 387 P CB 0.649 32.422 31.700 0.121 0.000 0.894 388 A N 0.918 123.856 122.820 0.198 0.000 2.462 388 A HA 0.455 4.776 4.320 0.001 0.000 0.243 388 A C 1.246 178.875 177.584 0.075 0.000 1.076 388 A CA 0.382 52.493 52.037 0.123 0.000 0.773 388 A CB -1.079 17.951 19.000 0.050 0.000 1.010 388 A HN 0.955 nan 8.150 nan 0.000 0.493 389 G N 0.098 108.904 108.800 0.011 0.000 2.225 389 G HA2 -0.204 3.756 3.960 0.001 0.000 0.264 389 G HA3 -0.204 3.756 3.960 0.001 0.000 0.264 389 G C -0.338 174.400 174.900 -0.270 0.000 1.060 389 G CA 0.342 45.372 45.100 -0.117 0.000 0.833 389 G HN 0.692 nan 8.290 nan 0.000 0.498 390 F N 0.248 120.209 119.950 0.017 0.000 2.382 390 F HA 0.521 5.048 4.527 0.000 0.000 0.361 390 F C 0.759 176.653 175.800 0.157 0.000 1.109 390 F CA -0.705 57.333 58.000 0.063 0.000 1.031 390 F CB 1.816 40.795 39.000 -0.034 0.000 1.234 390 F HN 0.323 nan 8.300 nan 0.000 0.445 391 V N 1.294 121.380 119.914 0.286 0.000 2.607 391 V HA 0.563 4.683 4.120 0.001 0.000 0.289 391 V C 0.477 176.800 176.094 0.382 0.000 1.053 391 V CA -0.460 62.003 62.300 0.271 0.000 0.996 391 V CB 1.169 33.072 31.823 0.133 0.000 0.995 391 V HN 0.772 nan 8.190 nan 0.000 0.476 392 T N 2.735 117.474 114.554 0.308 0.000 2.640 392 T HA 0.512 4.862 4.350 0.001 0.000 0.316 392 T C 0.334 175.028 174.700 -0.011 0.000 1.036 392 T CA 0.724 62.843 62.100 0.031 0.000 1.009 392 T CB 1.198 70.035 68.868 -0.052 0.000 1.017 392 T HN 1.795 nan 8.240 nan 0.000 0.530 393 S N -0.906 114.714 115.700 -0.133 0.000 2.928 393 S HA 0.546 5.017 4.470 0.001 0.000 0.297 393 S C -0.465 174.035 174.600 -0.167 0.000 1.251 393 S CA -0.124 58.026 58.200 -0.084 0.000 1.189 393 S CB -0.265 62.927 63.200 -0.013 0.000 1.392 393 S HN 1.739 nan 8.310 nan 0.000 0.485 394 A N 0.846 123.578 122.820 -0.148 0.000 2.642 394 A HA 0.439 4.760 4.320 0.001 0.000 0.228 394 A C 0.246 177.661 177.584 -0.282 0.000 1.045 394 A CA 2.083 53.999 52.037 -0.202 0.000 0.760 394 A CB -1.154 17.830 19.000 -0.026 0.000 0.958 394 A HN 2.026 nan 8.150 nan 0.000 0.505 395 H N -2.111 116.745 119.070 -0.357 0.000 2.829 395 H HA 0.676 5.233 4.556 0.001 0.000 0.261 395 H C -0.262 174.516 175.328 -0.916 0.000 1.464 395 H CA -0.235 55.293 56.048 -0.867 0.000 1.132 395 H CB -0.094 29.296 29.762 -0.620 0.000 1.800 395 H HN 2.230 nan 8.280 nan 0.000 0.548 396 G N -0.858 107.611 108.800 -0.551 0.000 2.362 396 G HA2 0.129 4.090 3.960 0.001 0.000 0.288 396 G HA3 0.129 4.090 3.960 0.001 0.000 0.288 396 G C -1.463 173.381 174.900 -0.092 0.000 1.305 396 G CA -0.585 44.438 45.100 -0.129 0.000 0.910 396 G HN 1.299 nan 8.290 nan 0.000 0.518 397 N N 0.768 119.545 118.700 0.127 0.000 2.673 397 N HA -0.001 4.740 4.740 0.001 0.000 0.291 397 N C -0.587 175.057 175.510 0.222 0.000 1.200 397 N CA 0.818 53.971 53.050 0.172 0.000 0.921 397 N CB -0.342 38.273 38.487 0.213 0.000 1.137 397 N HN 0.707 nan 8.380 nan 0.000 0.575 398 D N -0.033 120.441 120.400 0.123 0.000 2.705 398 D HA -0.215 4.425 4.640 0.001 0.000 0.240 398 D C -1.101 175.348 176.300 0.248 0.000 1.137 398 D CA 1.624 55.706 54.000 0.136 0.000 0.677 398 D CB -1.167 39.703 40.800 0.117 0.000 1.049 398 D HN 0.800 nan 8.370 nan 0.000 0.427 399 Y N -3.017 117.303 120.300 0.033 0.000 2.638 399 Y HA 0.682 5.232 4.550 0.001 0.000 0.334 399 Y C -1.655 174.246 175.900 0.002 0.000 1.182 399 Y CA -0.768 57.358 58.100 0.044 0.000 1.102 399 Y CB 0.583 39.069 38.460 0.043 0.000 1.343 399 Y HN 0.170 nan 8.280 nan 0.000 0.463 400 A N 1.734 124.506 122.820 -0.081 0.000 2.594 400 A HA 0.907 5.227 4.320 0.001 0.000 0.291 400 A C -2.159 175.176 177.584 -0.416 0.000 1.105 400 A CA -0.743 51.041 52.037 -0.422 0.000 0.694 400 A CB 1.842 20.449 19.000 -0.656 0.000 1.291 400 A HN 1.243 nan 8.150 nan 0.000 0.410 401 V N 0.851 120.400 119.914 -0.608 0.000 2.733 401 V HA 0.536 4.657 4.120 0.001 0.000 0.306 401 V C -1.335 174.576 176.094 -0.304 0.000 1.084 401 V CA -0.444 61.700 62.300 -0.261 0.000 0.905 401 V CB 1.736 33.565 31.823 0.010 0.000 1.010 401 V HN 0.837 nan 8.190 nan 0.000 0.424 402 W N 2.442 123.817 121.300 0.125 0.000 2.600 402 W HA 0.616 5.276 4.660 0.000 0.000 0.325 402 W C -0.146 176.553 176.519 0.301 0.000 1.034 402 W CA -0.573 56.888 57.345 0.193 0.000 1.226 402 W CB 2.113 31.702 29.460 0.214 0.000 1.379 402 W HN 0.547 nan 8.180 nan 0.000 0.466 403 E N 1.623 122.087 120.200 0.439 0.000 2.222 403 E HA 0.234 4.585 4.350 0.001 0.000 0.272 403 E C 0.065 176.768 176.600 0.172 0.000 0.982 403 E CA -1.032 55.554 56.400 0.311 0.000 0.842 403 E CB 2.216 32.010 29.700 0.156 0.000 1.144 403 E HN 0.044 nan 8.360 nan 0.000 0.397 404 K N 0.000 120.348 120.400 -0.086 0.000 2.780 404 K HA 0.000 4.320 4.320 0.001 0.000 0.191 404 K CA 0.000 55.996 56.287 -0.486 0.000 0.838 404 K CB 0.000 32.253 32.500 -0.411 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543