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 1ht6_1_A DATA FIRST_RESID 1 DATA SEQUENCE HQVLFQGFNW ESWKQSGGWY NMMMGKVDDI AAAGVTHVWL PPPSHSVSNE DATA SEQUENCE GYMPGRLYDI DASKYGNAAE LKSLIGALHG KGVQAIADIV INHRCADYKD DATA SEQUENCE SRGIYCIFEG 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 KVVVKIGSRY 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 0.000 175.370 175.328 0.070 0.000 0.993 1 H CA 0.000 56.077 56.048 0.048 0.000 1.023 1 H CB 0.000 29.786 29.762 0.040 0.000 1.292 2 Q N 4.209 123.750 119.800 -0.431 0.000 2.281 2 Q HA 0.634 4.975 4.340 0.001 0.000 0.263 2 Q C -2.040 173.781 176.000 -0.297 0.000 0.989 2 Q CA -0.811 54.838 55.803 -0.256 0.000 0.852 2 Q CB 2.308 30.993 28.738 -0.088 0.000 1.337 2 Q HN 0.470 nan 8.270 nan 0.000 0.418 3 V N 4.335 124.147 119.914 -0.170 0.000 2.655 3 V HA 0.396 4.517 4.120 0.001 0.000 0.301 3 V C -0.903 175.253 176.094 0.104 0.000 1.082 3 V CA -0.673 61.600 62.300 -0.045 0.000 0.899 3 V CB 1.656 33.451 31.823 -0.046 0.000 1.014 3 V HN 0.702 nan 8.190 nan 0.000 0.429 4 L N 4.062 125.364 121.223 0.133 0.000 2.416 4 L HA 0.659 5.000 4.340 0.001 0.000 0.262 4 L C -0.671 176.396 176.870 0.329 0.000 1.093 4 L CA -0.033 54.948 54.840 0.235 0.000 0.801 4 L CB 1.216 43.395 42.059 0.200 0.000 1.191 4 L HN 0.624 nan 8.230 nan 0.000 0.459 5 F N 1.021 121.101 119.950 0.216 0.000 2.607 5 F HA 0.333 4.860 4.527 0.001 0.000 0.322 5 F C -0.415 175.550 175.800 0.276 0.000 1.176 5 F CA -0.613 57.491 58.000 0.173 0.000 0.977 5 F CB 1.280 40.312 39.000 0.053 0.000 1.242 5 F HN 0.480 nan 8.300 nan 0.000 0.465 6 Q N 4.129 123.901 119.800 -0.048 0.000 2.323 6 Q HA 0.401 4.742 4.340 0.001 0.000 0.257 6 Q C 0.353 176.288 176.000 -0.109 0.000 1.022 6 Q CA -0.078 55.652 55.803 -0.122 0.000 0.919 6 Q CB 1.206 29.699 28.738 -0.408 0.000 1.220 6 Q HN 0.972 nan 8.270 nan 0.000 0.427 7 G N 5.009 113.995 108.800 0.311 0.000 3.639 7 G HA2 0.378 4.338 3.960 0.001 0.000 0.279 7 G HA3 0.378 4.338 3.960 0.001 0.000 0.279 7 G C -0.750 174.541 174.900 0.651 0.000 1.312 7 G CA -0.131 45.378 45.100 0.681 0.000 1.355 7 G HN 0.621 nan 8.290 nan 0.000 0.595 8 F N -1.573 118.366 119.950 -0.018 0.000 2.842 8 F HA 0.584 5.112 4.527 0.001 0.000 0.319 8 F C -1.323 174.265 175.800 -0.354 0.000 1.159 8 F CA -1.903 55.840 58.000 -0.429 0.000 0.902 8 F CB 0.601 39.230 39.000 -0.618 0.000 1.311 8 F HN 0.093 nan 8.300 nan 0.000 0.453 9 N N -0.789 117.719 118.700 -0.320 0.000 3.102 9 N HA 0.227 4.968 4.740 0.001 0.000 0.299 9 N C -0.450 175.235 175.510 0.292 0.000 1.482 9 N CA -0.924 52.143 53.050 0.028 0.000 0.785 9 N CB 0.756 39.280 38.487 0.062 0.000 1.680 9 N HN 0.969 nan 8.380 nan 0.000 0.594 10 W N -0.171 121.251 121.300 0.204 0.000 2.525 10 W HA 0.020 4.680 4.660 0.001 0.000 0.259 10 W C -0.009 176.652 176.519 0.236 0.000 1.253 10 W CA 0.781 58.294 57.345 0.282 0.000 1.262 10 W CB 0.391 30.010 29.460 0.266 0.000 1.122 10 W HN 0.547 nan 8.180 nan 0.000 0.607 11 E N -0.561 119.716 120.200 0.127 0.000 2.472 11 E HA -0.017 4.334 4.350 0.001 0.000 0.196 11 E C 1.940 178.322 176.600 -0.365 0.000 1.033 11 E CA 0.235 56.552 56.400 -0.139 0.000 0.886 11 E CB 0.088 29.749 29.700 -0.065 0.000 0.944 11 E HN 0.068 nan 8.360 nan 0.000 0.492 12 S N 1.524 116.992 115.700 -0.387 0.000 2.387 12 S HA -0.150 4.321 4.470 0.001 0.000 0.230 12 S C 1.591 176.012 174.600 -0.298 0.000 1.035 12 S CA 1.250 59.028 58.200 -0.703 0.000 1.014 12 S CB -0.456 61.845 63.200 -1.499 0.000 0.836 12 S HN 0.601 nan 8.310 nan 0.000 0.466 13 W N 2.181 123.269 121.300 -0.353 0.000 2.387 13 W HA -0.036 4.625 4.660 0.001 0.000 0.272 13 W C 0.844 177.188 176.519 -0.291 0.000 1.224 13 W CA 0.734 57.748 57.345 -0.552 0.000 1.210 13 W CB -0.604 28.381 29.460 -0.792 0.000 1.125 13 W HN 0.284 nan 8.180 nan 0.000 0.572 14 K N 0.773 120.581 120.400 -0.986 0.000 2.418 14 K HA -0.075 4.246 4.320 0.001 0.000 0.195 14 K C 0.839 177.226 176.600 -0.355 0.000 1.035 14 K CA 0.101 55.839 56.287 -0.915 0.000 1.003 14 K CB -0.167 31.703 32.500 -1.051 0.000 0.793 14 K HN -0.071 nan 8.250 nan 0.000 0.494 15 Q N 2.100 121.813 119.800 -0.147 0.000 2.262 15 Q HA -0.052 4.289 4.340 0.001 0.000 0.298 15 Q C -0.330 175.660 176.000 -0.016 0.000 1.083 15 Q CA 0.275 56.090 55.803 0.020 0.000 0.962 15 Q CB 0.571 29.477 28.738 0.278 0.000 1.104 15 Q HN 0.030 nan 8.270 nan 0.000 0.376 16 S N 3.434 119.115 115.700 -0.032 0.000 2.537 16 S HA 0.367 4.838 4.470 0.001 0.000 0.286 16 S C 1.089 175.679 174.600 -0.016 0.000 1.299 16 S CA 0.793 58.975 58.200 -0.031 0.000 1.067 16 S CB -0.205 62.976 63.200 -0.031 0.000 0.864 16 S HN 1.226 nan 8.310 nan 0.000 0.494 17 G N 2.845 111.638 108.800 -0.012 0.000 2.205 17 G HA2 0.052 4.013 3.960 0.001 0.000 0.261 17 G HA3 0.052 4.013 3.960 0.001 0.000 0.261 17 G C 1.039 175.941 174.900 0.003 0.000 0.980 17 G CA 0.223 45.320 45.100 -0.006 0.000 0.632 17 G HN 2.236 nan 8.290 nan 0.000 0.533 18 G N -2.087 106.721 108.800 0.013 0.000 3.067 18 G HA2 0.026 3.987 3.960 0.001 0.000 0.686 18 G HA3 0.026 3.987 3.960 0.001 0.000 0.686 18 G C 0.467 175.399 174.900 0.052 0.000 1.119 18 G CA 0.478 45.595 45.100 0.029 0.000 0.790 18 G HN 1.140 nan 8.290 nan 0.000 0.605 19 W N 2.599 123.828 121.300 -0.117 0.000 2.381 19 W HA -0.149 4.512 4.660 0.001 0.000 0.301 19 W C 1.844 178.360 176.519 -0.005 0.000 1.205 19 W CA 2.220 59.516 57.345 -0.082 0.000 1.285 19 W CB -0.121 29.319 29.460 -0.033 0.000 1.133 19 W HN 0.713 nan 8.180 nan 0.000 0.521 20 Y N 1.176 121.532 120.300 0.093 0.000 2.181 20 Y HA -0.241 4.310 4.550 0.002 0.000 0.288 20 Y C 2.438 178.255 175.900 -0.138 0.000 1.146 20 Y CA 1.487 59.558 58.100 -0.047 0.000 1.164 20 Y CB -1.661 36.823 38.460 0.040 0.000 0.982 20 Y HN -0.009 nan 8.280 nan 0.000 0.515 21 N N -0.164 118.573 118.700 0.063 0.000 2.104 21 N HA -0.204 4.537 4.740 0.001 0.000 0.190 21 N C 1.999 177.441 175.510 -0.114 0.000 1.024 21 N CA 1.444 54.485 53.050 -0.016 0.000 0.853 21 N CB -0.548 37.937 38.487 -0.003 0.000 1.008 21 N HN 0.381 nan 8.380 nan 0.000 0.424 22 M N -0.117 119.359 119.600 -0.208 0.000 2.175 22 M HA -0.052 4.429 4.480 0.001 0.000 0.264 22 M C 1.356 177.421 176.300 -0.391 0.000 1.063 22 M CA 1.112 56.226 55.300 -0.310 0.000 1.119 22 M CB 0.018 32.368 32.600 -0.416 0.000 1.377 22 M HN 0.010 nan 8.290 nan 0.000 0.415 23 M N 0.036 119.355 119.600 -0.469 0.000 2.374 23 M HA -0.158 4.323 4.480 0.001 0.000 0.264 23 M C 1.905 178.093 176.300 -0.187 0.000 1.067 23 M CA 1.048 56.134 55.300 -0.356 0.000 1.103 23 M CB -0.927 31.502 32.600 -0.285 0.000 1.402 23 M HN 0.353 nan 8.290 nan 0.000 0.444 24 M N -0.518 118.994 119.600 -0.145 0.000 2.144 24 M HA -0.112 4.369 4.480 0.001 0.000 0.260 24 M C 2.065 178.305 176.300 -0.100 0.000 1.067 24 M CA 1.584 56.823 55.300 -0.101 0.000 1.095 24 M CB -1.935 30.618 32.600 -0.079 0.000 1.365 24 M HN 0.334 nan 8.290 nan 0.000 0.406 25 G N -0.518 108.207 108.800 -0.125 0.000 2.848 25 G HA2 -0.091 3.870 3.960 0.001 0.000 0.208 25 G HA3 -0.091 3.870 3.960 0.001 0.000 0.208 25 G C 1.608 176.434 174.900 -0.123 0.000 1.152 25 G CA 0.272 45.305 45.100 -0.111 0.000 0.789 25 G HN 0.290 nan 8.290 nan 0.000 0.531 26 K N -0.065 120.246 120.400 -0.148 0.000 2.380 26 K HA 0.222 4.543 4.320 0.001 0.000 0.198 26 K C 2.255 178.866 176.600 0.019 0.000 1.070 26 K CA -0.035 56.172 56.287 -0.132 0.000 1.040 26 K CB 0.247 32.556 32.500 -0.320 0.000 0.903 26 K HN 0.194 nan 8.250 nan 0.000 0.549 27 V N 2.346 122.241 119.914 -0.031 0.000 2.287 27 V HA -0.273 3.848 4.120 0.001 0.000 0.248 27 V C 1.564 177.648 176.094 -0.017 0.000 1.053 27 V CA 2.149 64.428 62.300 -0.035 0.000 1.027 27 V CB -0.354 31.438 31.823 -0.052 0.000 0.646 27 V HN 0.221 nan 8.190 nan 0.000 0.447 28 D N -0.169 120.233 120.400 0.002 0.000 2.117 28 D HA -0.149 4.492 4.640 0.001 0.000 0.197 28 D C 1.944 178.270 176.300 0.043 0.000 0.987 28 D CA 1.339 55.346 54.000 0.012 0.000 0.829 28 D CB -0.403 40.404 40.800 0.012 0.000 0.961 28 D HN 0.413 nan 8.370 nan 0.000 0.460 29 D N 0.077 120.546 120.400 0.114 0.000 2.144 29 D HA -0.059 4.582 4.640 0.001 0.000 0.200 29 D C 2.286 178.663 176.300 0.129 0.000 0.978 29 D CA 0.321 54.438 54.000 0.195 0.000 0.833 29 D CB -0.177 40.858 40.800 0.393 0.000 0.961 29 D HN 0.262 nan 8.370 nan 0.000 0.470 30 I N 1.054 121.620 120.570 -0.006 0.000 2.179 30 I HA -0.257 3.914 4.170 0.001 0.000 0.242 30 I C 2.443 178.413 176.117 -0.244 0.000 1.088 30 I CA 1.117 62.184 61.300 -0.387 0.000 1.357 30 I CB -0.176 37.505 38.000 -0.532 0.000 1.051 30 I HN -0.072 nan 8.210 nan 0.000 0.409 31 A N 0.574 123.323 122.820 -0.117 0.000 1.930 31 A HA -0.110 4.211 4.320 0.001 0.000 0.217 31 A C 2.491 180.057 177.584 -0.030 0.000 1.175 31 A CA 1.665 53.663 52.037 -0.066 0.000 0.627 31 A CB -0.773 18.204 19.000 -0.039 0.000 0.815 31 A HN 0.432 nan 8.150 nan 0.000 0.443 32 A N -0.350 122.465 122.820 -0.007 0.000 2.015 32 A HA 0.261 4.582 4.320 0.001 0.000 0.219 32 A C 2.195 179.796 177.584 0.028 0.000 1.163 32 A CA 1.565 53.612 52.037 0.016 0.000 0.646 32 A CB -0.665 18.356 19.000 0.035 0.000 0.806 32 A HN 1.043 nan 8.150 nan 0.000 0.448 33 A N -1.654 121.182 122.820 0.026 0.000 2.235 33 A HA 0.406 4.727 4.320 0.001 0.000 0.208 33 A C 1.697 179.298 177.584 0.029 0.000 1.172 33 A CA 1.154 53.218 52.037 0.045 0.000 0.786 33 A CB -0.930 18.087 19.000 0.030 0.000 0.804 33 A HN 1.834 nan 8.150 nan 0.000 0.479 34 G N -1.606 107.214 108.800 0.034 0.000 2.132 34 G HA2 -0.179 3.782 3.960 0.001 0.000 0.234 34 G HA3 -0.179 3.782 3.960 0.001 0.000 0.234 34 G C 0.135 175.153 174.900 0.197 0.000 0.989 34 G CA 0.052 45.232 45.100 0.133 0.000 0.676 34 G HN 0.693 nan 8.290 nan 0.000 0.522 35 V N 1.274 121.212 119.914 0.040 0.000 2.614 35 V HA 0.484 4.605 4.120 0.001 0.000 0.291 35 V C 1.774 177.902 176.094 0.057 0.000 1.049 35 V CA 1.121 63.441 62.300 0.033 0.000 1.038 35 V CB 1.409 33.176 31.823 -0.094 0.000 0.980 35 V HN 0.725 nan 8.190 nan 0.000 0.481 36 T N 0.330 114.943 114.554 0.099 0.000 2.990 36 T HA 0.229 4.579 4.350 0.001 0.000 0.250 36 T C 0.258 174.897 174.700 -0.101 0.000 1.041 36 T CA 0.206 62.330 62.100 0.040 0.000 1.010 36 T CB 0.033 68.964 68.868 0.105 0.000 1.003 36 T HN 0.693 nan 8.240 nan 0.000 0.499 37 H N -0.311 118.809 119.070 0.083 0.000 2.947 37 H HA 0.669 5.226 4.556 0.001 0.000 0.354 37 H C -1.561 173.896 175.328 0.216 0.000 1.085 37 H CA -0.720 55.404 56.048 0.128 0.000 1.253 37 H CB 2.055 31.884 29.762 0.112 0.000 1.757 37 H HN 0.025 nan 8.280 nan 0.000 0.523 38 V N 2.724 122.850 119.914 0.354 0.000 2.384 38 V HA 0.107 4.228 4.120 0.001 0.000 0.287 38 V C -0.834 175.582 176.094 0.537 0.000 1.020 38 V CA -0.847 61.716 62.300 0.439 0.000 0.850 38 V CB 1.147 33.163 31.823 0.321 0.000 0.987 38 V HN 0.764 nan 8.190 nan 0.000 0.436 39 W N 7.679 129.218 121.300 0.399 0.000 2.358 39 W HA 0.606 5.267 4.660 0.002 0.000 0.307 39 W C -1.141 175.701 176.519 0.538 0.000 1.203 39 W CA -1.184 56.409 57.345 0.414 0.000 1.279 39 W CB 0.297 29.987 29.460 0.384 0.000 1.264 39 W HN 0.412 nan 8.180 nan 0.000 0.474 40 L N 9.421 131.057 121.223 0.687 0.000 2.344 40 L HA 0.510 4.851 4.340 0.001 0.000 0.272 40 L C -1.366 175.503 176.870 -0.002 0.000 1.035 40 L CA -2.270 52.789 54.840 0.366 0.000 0.807 40 L CB 1.770 44.080 42.059 0.420 0.000 1.237 40 L HN 0.294 nan 8.230 nan 0.000 0.442 41 P HA 0.183 nan 4.420 nan 0.000 0.275 41 P C -2.702 174.306 177.300 -0.486 0.000 1.266 41 P CA -1.718 60.635 63.100 -1.245 0.000 0.793 41 P CB -0.420 29.934 31.700 -2.243 0.000 1.074 42 P HA 0.054 nan 4.420 nan 0.000 0.263 42 P C -1.670 175.604 177.300 -0.044 0.000 1.195 42 P CA -0.673 62.292 63.100 -0.225 0.000 0.762 42 P CB -0.523 30.930 31.700 -0.412 0.000 0.799 43 P HA 0.046 nan 4.420 nan 0.000 0.257 43 P C -0.263 177.195 177.300 0.264 0.000 1.241 43 P CA 0.469 63.725 63.100 0.261 0.000 0.816 43 P CB 0.677 32.578 31.700 0.334 0.000 1.150 44 S N -0.386 115.426 115.700 0.187 0.000 2.713 44 S HA 0.178 4.649 4.470 0.001 0.000 0.283 44 S C 0.145 174.794 174.600 0.081 0.000 1.161 44 S CA -0.560 57.744 58.200 0.173 0.000 0.999 44 S CB 0.198 63.472 63.200 0.125 0.000 1.039 44 S HN 0.263 nan 8.310 nan 0.000 0.548 45 H N 1.068 120.148 119.070 0.017 0.000 3.152 45 H HA 0.044 4.601 4.556 0.001 0.000 0.319 45 H C -0.435 174.842 175.328 -0.085 0.000 0.994 45 H CA 0.947 56.971 56.048 -0.040 0.000 1.370 45 H CB 0.186 29.916 29.762 -0.053 0.000 1.322 45 H HN 0.454 nan 8.280 nan 0.000 0.590 46 S N 3.578 118.801 115.700 -0.795 0.000 2.536 46 S HA 0.224 4.695 4.470 0.001 0.000 0.271 46 S C 0.712 174.949 174.600 -0.606 0.000 1.134 46 S CA -0.563 57.245 58.200 -0.654 0.000 0.897 46 S CB 1.627 64.618 63.200 -0.349 0.000 1.094 46 S HN 0.462 nan 8.310 nan 0.000 0.473 47 V N 3.241 122.893 119.914 -0.437 0.000 2.490 47 V HA -0.003 4.118 4.120 0.001 0.000 0.250 47 V C 1.310 177.270 176.094 -0.224 0.000 1.061 47 V CA 1.847 63.993 62.300 -0.256 0.000 1.064 47 V CB -0.709 31.015 31.823 -0.166 0.000 0.670 47 V HN 0.894 nan 8.190 nan 0.000 0.461 48 S N -0.250 115.321 115.700 -0.215 0.000 2.578 48 S HA 0.281 4.752 4.470 0.001 0.000 0.283 48 S C 0.767 175.116 174.600 -0.418 0.000 1.195 48 S CA -0.655 57.400 58.200 -0.243 0.000 1.050 48 S CB 1.076 64.221 63.200 -0.092 0.000 1.012 48 S HN 0.309 nan 8.310 nan 0.000 0.511 49 N N 1.742 120.036 118.700 -0.676 0.000 2.223 49 N HA -0.102 4.639 4.740 0.001 0.000 0.185 49 N C 0.930 175.834 175.510 -1.010 0.000 1.016 49 N CA 1.260 53.668 53.050 -1.071 0.000 0.863 49 N CB -0.313 36.871 38.487 -2.171 0.000 0.983 49 N HN 0.742 nan 8.380 nan 0.000 0.429 50 E N -0.648 119.077 120.200 -0.792 0.000 2.481 50 E HA 0.164 4.515 4.350 0.001 0.000 0.195 50 E C 1.274 177.788 176.600 -0.143 0.000 1.047 50 E CA 0.535 56.649 56.400 -0.477 0.000 0.867 50 E CB -0.081 29.236 29.700 -0.639 0.000 0.858 50 E HN 0.392 nan 8.360 nan 0.000 0.513 51 G N -0.294 108.370 108.800 -0.228 0.000 2.201 51 G HA2 -0.310 3.651 3.960 0.001 0.000 0.212 51 G HA3 -0.310 3.651 3.960 0.001 0.000 0.212 51 G C 0.497 175.186 174.900 -0.353 0.000 0.994 51 G CA -0.022 44.917 45.100 -0.269 0.000 0.644 51 G HN 0.313 nan 8.290 nan 0.000 0.508 52 Y N 0.461 120.782 120.300 0.034 0.000 2.471 52 Y HA 0.507 5.057 4.550 0.001 0.000 0.286 52 Y C 1.787 177.708 175.900 0.035 0.000 1.188 52 Y CA 0.467 58.613 58.100 0.077 0.000 1.286 52 Y CB 0.473 39.064 38.460 0.219 0.000 1.072 52 Y HN 0.199 nan 8.280 nan 0.000 0.517 53 M N 2.176 121.805 119.600 0.047 0.000 2.944 53 M HA 0.268 4.749 4.480 0.001 0.000 0.235 53 M C -2.904 173.326 176.300 -0.116 0.000 1.188 53 M CA -1.771 53.551 55.300 0.037 0.000 0.688 53 M CB 0.270 32.895 32.600 0.042 0.000 1.406 53 M HN -0.143 nan 8.290 nan 0.000 0.479 54 P HA 0.179 nan 4.420 nan 0.000 0.269 54 P C 0.249 177.443 177.300 -0.176 0.000 1.209 54 P CA 0.510 63.475 63.100 -0.225 0.000 0.776 54 P CB 1.715 33.269 31.700 -0.243 0.000 0.876 55 G N 3.055 111.770 108.800 -0.142 0.000 2.443 55 G HA2 0.097 4.058 3.960 0.001 0.000 0.188 55 G HA3 0.097 4.058 3.960 0.001 0.000 0.188 55 G C -0.006 174.909 174.900 0.026 0.000 1.654 55 G CA -0.349 44.778 45.100 0.045 0.000 0.685 55 G HN 0.374 nan 8.290 nan 0.000 0.694 56 R N 2.066 122.701 120.500 0.226 0.000 2.429 56 R HA 0.321 4.662 4.340 0.001 0.000 0.302 56 R C 1.181 177.431 176.300 -0.083 0.000 1.268 56 R CA -0.288 55.789 56.100 -0.038 0.000 1.090 56 R CB 0.542 30.772 30.300 -0.117 0.000 1.102 56 R HN 0.292 nan 8.270 nan 0.000 0.522 57 L N 1.390 122.405 121.223 -0.347 0.000 2.127 57 L HA -0.223 4.117 4.340 0.001 0.000 0.211 57 L C 1.186 177.926 176.870 -0.217 0.000 1.089 57 L CA 1.614 56.096 54.840 -0.597 0.000 0.757 57 L CB -0.330 40.744 42.059 -1.642 0.000 0.899 57 L HN 0.619 nan 8.230 nan 0.000 0.434 58 Y N -1.005 119.203 120.300 -0.153 0.000 2.546 58 Y HA -0.036 4.515 4.550 0.001 0.000 0.287 58 Y C 1.035 176.989 175.900 0.090 0.000 1.158 58 Y CA 0.056 58.113 58.100 -0.072 0.000 1.307 58 Y CB -0.079 38.154 38.460 -0.379 0.000 1.036 58 Y HN 0.055 nan 8.280 nan 0.000 0.532 59 D N 0.707 121.230 120.400 0.204 0.000 2.563 59 D HA 0.075 4.716 4.640 0.001 0.000 0.222 59 D C 1.100 177.546 176.300 0.244 0.000 1.145 59 D CA 0.174 54.286 54.000 0.187 0.000 1.001 59 D CB -0.073 40.776 40.800 0.081 0.000 1.049 59 D HN 0.099 nan 8.370 nan 0.000 0.515 60 I N 1.303 122.069 120.570 0.326 0.000 2.439 60 I HA -0.151 4.019 4.170 0.001 0.000 0.251 60 I C 1.404 177.671 176.117 0.251 0.000 1.139 60 I CA 0.639 62.132 61.300 0.323 0.000 1.438 60 I CB -0.473 37.751 38.000 0.372 0.000 1.085 60 I HN 0.238 nan 8.210 nan 0.000 0.427 61 D N 1.381 121.908 120.400 0.212 0.000 2.309 61 D HA -0.075 4.566 4.640 0.001 0.000 0.212 61 D C 2.031 178.411 176.300 0.133 0.000 0.968 61 D CA 1.030 55.128 54.000 0.163 0.000 0.882 61 D CB 0.139 41.017 40.800 0.130 0.000 0.918 61 D HN 0.307 nan 8.370 nan 0.000 0.503 62 A N 0.084 122.986 122.820 0.136 0.000 2.238 62 A HA 0.043 4.364 4.320 0.001 0.000 0.208 62 A C 1.351 178.993 177.584 0.097 0.000 1.177 62 A CA -0.015 52.090 52.037 0.113 0.000 0.804 62 A CB 0.018 19.103 19.000 0.141 0.000 0.823 62 A HN 0.107 nan 8.150 nan 0.000 0.482 63 S N -0.137 115.635 115.700 0.120 0.000 2.572 63 S HA 0.166 4.637 4.470 0.001 0.000 0.279 63 S C 1.167 175.756 174.600 -0.018 0.000 1.341 63 S CA -0.469 57.774 58.200 0.072 0.000 1.043 63 S CB 0.482 63.807 63.200 0.208 0.000 0.887 63 S HN 0.348 nan 8.310 nan 0.000 0.516 64 K N 3.266 123.559 120.400 -0.177 0.000 2.288 64 K HA -0.059 4.262 4.320 0.001 0.000 0.201 64 K C 1.283 177.735 176.600 -0.246 0.000 1.048 64 K CA 1.279 57.444 56.287 -0.203 0.000 0.956 64 K CB -0.371 31.965 32.500 -0.273 0.000 0.746 64 K HN 0.742 nan 8.250 nan 0.000 0.461 65 Y N 0.344 120.553 120.300 -0.153 0.000 2.439 65 Y HA 0.022 4.574 4.550 0.002 0.000 0.292 65 Y C 1.466 176.989 175.900 -0.628 0.000 1.130 65 Y CA 0.806 58.647 58.100 -0.431 0.000 1.254 65 Y CB 0.187 38.226 38.460 -0.702 0.000 1.000 65 Y HN 0.141 nan 8.280 nan 0.000 0.554 66 G N -0.492 108.236 108.800 -0.119 0.000 2.353 66 G HA2 0.095 4.056 3.960 0.001 0.000 0.308 66 G HA3 0.095 4.056 3.960 0.001 0.000 0.308 66 G C -1.419 173.672 174.900 0.318 0.000 1.418 66 G CA -0.806 44.362 45.100 0.113 0.000 0.966 66 G HN 0.221 nan 8.290 nan 0.000 0.638 67 N N -0.360 118.500 118.700 0.266 0.000 2.418 67 N HA 0.666 5.407 4.740 0.001 0.000 0.283 67 N C 1.673 177.315 175.510 0.221 0.000 1.267 67 N CA 0.490 53.674 53.050 0.223 0.000 0.975 67 N CB 0.681 39.254 38.487 0.144 0.000 1.167 67 N HN 1.282 nan 8.380 nan 0.000 0.581 68 A N -0.452 122.466 122.820 0.164 0.000 1.902 68 A HA 0.039 4.360 4.320 0.001 0.000 0.217 68 A C 2.177 179.778 177.584 0.028 0.000 1.181 68 A CA 2.183 54.281 52.037 0.100 0.000 0.623 68 A CB -1.531 17.542 19.000 0.122 0.000 0.818 68 A HN 0.868 nan 8.150 nan 0.000 0.443 69 A N -0.104 122.744 122.820 0.047 0.000 1.908 69 A HA -0.200 4.121 4.320 0.001 0.000 0.218 69 A C 1.923 179.507 177.584 -0.001 0.000 1.181 69 A CA 1.755 53.800 52.037 0.013 0.000 0.627 69 A CB -0.551 18.467 19.000 0.030 0.000 0.818 69 A HN 0.639 nan 8.150 nan 0.000 0.445 70 E N -0.888 119.348 120.200 0.060 0.000 2.106 70 E HA -0.156 4.195 4.350 0.001 0.000 0.192 70 E C 1.935 178.517 176.600 -0.030 0.000 0.984 70 E CA 1.085 57.538 56.400 0.088 0.000 0.806 70 E CB -0.217 29.622 29.700 0.232 0.000 0.750 70 E HN 0.495 nan 8.360 nan 0.000 0.458 71 L N 1.693 122.824 121.223 -0.153 0.000 2.027 71 L HA -0.162 4.179 4.340 0.001 0.000 0.206 71 L C 1.789 178.399 176.870 -0.435 0.000 1.074 71 L CA 1.866 56.344 54.840 -0.602 0.000 0.745 71 L CB -0.169 41.551 42.059 -0.565 0.000 0.898 71 L HN -0.116 nan 8.230 nan 0.000 0.433 72 K N -1.120 119.110 120.400 -0.283 0.000 2.097 72 K HA -0.143 4.178 4.320 0.001 0.000 0.206 72 K C 2.334 178.799 176.600 -0.225 0.000 1.049 72 K CA 1.362 57.488 56.287 -0.268 0.000 0.933 72 K CB -0.310 32.080 32.500 -0.184 0.000 0.717 72 K HN 0.379 nan 8.250 nan 0.000 0.442 73 S N 1.167 116.769 115.700 -0.163 0.000 2.368 73 S HA -0.121 4.350 4.470 0.001 0.000 0.225 73 S C 1.904 176.408 174.600 -0.160 0.000 1.030 73 S CA 0.881 59.005 58.200 -0.127 0.000 0.999 73 S CB -0.145 63.010 63.200 -0.076 0.000 0.844 73 S HN 0.245 nan 8.310 nan 0.000 0.459 74 L N 1.531 122.637 121.223 -0.196 0.000 2.056 74 L HA 0.129 4.470 4.340 0.001 0.000 0.207 74 L C 2.017 178.722 176.870 -0.274 0.000 1.078 74 L CA 1.661 56.381 54.840 -0.200 0.000 0.749 74 L CB -0.592 41.351 42.059 -0.195 0.000 0.901 74 L HN 0.403 nan 8.230 nan 0.000 0.433 75 I N -0.515 119.819 120.570 -0.394 0.000 2.286 75 I HA -0.201 3.970 4.170 0.001 0.000 0.248 75 I C 2.426 178.205 176.117 -0.564 0.000 1.115 75 I CA 1.236 62.202 61.300 -0.557 0.000 1.392 75 I CB -1.007 36.582 38.000 -0.684 0.000 1.065 75 I HN 0.431 nan 8.210 nan 0.000 0.418 76 G N 0.424 109.025 108.800 -0.331 0.000 2.422 76 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 76 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 76 G C 1.853 176.678 174.900 -0.125 0.000 1.146 76 G CA 0.789 45.784 45.100 -0.176 0.000 0.769 76 G HN 0.485 nan 8.290 nan 0.000 0.547 77 A N 0.575 123.310 122.820 -0.141 0.000 1.898 77 A HA 0.133 4.453 4.320 0.001 0.000 0.216 77 A C 2.427 179.958 177.584 -0.088 0.000 1.181 77 A CA 1.144 53.124 52.037 -0.095 0.000 0.620 77 A CB -0.398 18.547 19.000 -0.091 0.000 0.819 77 A HN 0.343 nan 8.150 nan 0.000 0.442 78 L N -1.312 119.826 121.223 -0.141 0.000 2.012 78 L HA -0.261 4.080 4.340 0.001 0.000 0.210 78 L C 2.569 179.426 176.870 -0.022 0.000 1.073 78 L CA 1.927 56.702 54.840 -0.109 0.000 0.748 78 L CB -0.841 41.118 42.059 -0.166 0.000 0.891 78 L HN 0.553 nan 8.230 nan 0.000 0.431 79 H N -1.142 117.875 119.070 -0.089 0.000 2.421 79 H HA -0.124 4.433 4.556 0.002 0.000 0.298 79 H C 2.250 177.535 175.328 -0.072 0.000 1.087 79 H CA 0.500 56.496 56.048 -0.087 0.000 1.330 79 H CB -0.141 29.563 29.762 -0.097 0.000 1.388 79 H HN 0.431 nan 8.280 nan 0.000 0.526 80 G N 0.769 109.604 108.800 0.058 0.000 2.448 80 G HA2 -0.193 3.768 3.960 0.001 0.000 0.219 80 G HA3 -0.193 3.768 3.960 0.001 0.000 0.219 80 G C 1.474 176.374 174.900 -0.001 0.000 1.127 80 G CA 0.469 45.577 45.100 0.012 0.000 0.766 80 G HN 0.178 nan 8.290 nan 0.000 0.552 81 K N 0.165 120.563 120.400 -0.003 0.000 2.397 81 K HA 0.213 4.534 4.320 0.001 0.000 0.202 81 K C 1.413 178.007 176.600 -0.011 0.000 1.022 81 K CA 0.319 56.599 56.287 -0.012 0.000 1.141 81 K CB 0.343 32.831 32.500 -0.021 0.000 0.857 81 K HN 0.316 nan 8.250 nan 0.000 0.514 82 G N 1.042 109.840 108.800 -0.004 0.000 2.143 82 G HA2 -0.230 3.731 3.960 0.001 0.000 0.248 82 G HA3 -0.230 3.731 3.960 0.001 0.000 0.248 82 G C 0.014 174.896 174.900 -0.030 0.000 0.991 82 G CA 0.261 45.349 45.100 -0.020 0.000 0.689 82 G HN 0.120 nan 8.290 nan 0.000 0.522 83 V N 0.738 120.649 119.914 -0.005 0.000 2.435 83 V HA 0.472 4.593 4.120 0.001 0.000 0.290 83 V C 0.662 176.772 176.094 0.026 0.000 1.030 83 V CA -0.658 61.623 62.300 -0.032 0.000 0.881 83 V CB 1.720 33.527 31.823 -0.027 0.000 0.983 83 V HN 0.447 nan 8.190 nan 0.000 0.445 84 Q N 2.018 121.766 119.800 -0.086 0.000 2.317 84 Q HA 0.706 5.047 4.340 0.001 0.000 0.229 84 Q C -0.193 175.871 176.000 0.108 0.000 0.984 84 Q CA -0.472 55.342 55.803 0.019 0.000 0.911 84 Q CB 1.577 30.219 28.738 -0.161 0.000 1.217 84 Q HN 0.899 nan 8.270 nan 0.000 0.501 85 A N 2.132 125.052 122.820 0.166 0.000 2.303 85 A HA 0.570 4.891 4.320 0.001 0.000 0.320 85 A C -0.769 177.059 177.584 0.408 0.000 1.192 85 A CA -0.599 51.577 52.037 0.231 0.000 0.821 85 A CB 0.423 19.425 19.000 0.003 0.000 1.188 85 A HN 0.664 nan 8.150 nan 0.000 0.492 86 I N 2.383 123.218 120.570 0.441 0.000 2.354 86 I HA 0.488 4.658 4.170 0.001 0.000 0.292 86 I C 0.667 176.977 176.117 0.321 0.000 0.989 86 I CA -0.249 61.252 61.300 0.336 0.000 1.188 86 I CB 1.869 40.048 38.000 0.298 0.000 1.342 86 I HN 0.704 nan 8.210 nan 0.000 0.457 87 A N 4.911 127.700 122.820 -0.051 0.000 2.309 87 A HA 0.278 4.599 4.320 0.001 0.000 0.298 87 A C -0.368 177.212 177.584 -0.007 0.000 1.165 87 A CA -0.504 51.249 52.037 -0.474 0.000 0.821 87 A CB 0.504 18.735 19.000 -1.283 0.000 1.102 87 A HN 0.679 nan 8.150 nan 0.000 0.500 88 D N 2.416 122.878 120.400 0.103 0.000 2.338 88 D HA 0.209 4.850 4.640 0.001 0.000 0.255 88 D C -0.487 175.840 176.300 0.046 0.000 1.237 88 D CA 0.080 54.211 54.000 0.218 0.000 0.883 88 D CB 0.291 41.351 40.800 0.433 0.000 1.087 88 D HN 0.213 nan 8.370 nan 0.000 0.485 89 I N 5.048 125.639 120.570 0.034 0.000 2.307 89 I HA 0.117 4.288 4.170 0.001 0.000 0.289 89 I C 0.065 176.207 176.117 0.041 0.000 1.021 89 I CA -0.737 60.540 61.300 -0.038 0.000 1.224 89 I CB 1.212 39.079 38.000 -0.221 0.000 1.376 89 I HN 0.071 nan 8.210 nan 0.000 0.470 90 V N 8.272 128.195 119.914 0.015 0.000 2.277 90 V HA 0.297 4.418 4.120 0.001 0.000 0.269 90 V C 1.038 177.030 176.094 -0.170 0.000 1.036 90 V CA -0.175 62.094 62.300 -0.051 0.000 0.821 90 V CB 0.887 32.641 31.823 -0.115 0.000 1.052 90 V HN 0.688 nan 8.190 nan 0.000 0.462 91 I N 0.653 121.150 120.570 -0.122 0.000 4.338 91 I HA 0.334 4.504 4.170 0.001 0.000 0.329 91 I C 1.551 177.661 176.117 -0.012 0.000 1.378 91 I CA 0.097 61.298 61.300 -0.164 0.000 1.170 91 I CB 0.222 38.047 38.000 -0.291 0.000 1.206 91 I HN 0.475 nan 8.210 nan 0.000 0.432 92 N N 2.178 120.947 118.700 0.115 0.000 2.120 92 N HA -0.155 4.585 4.740 0.001 0.000 0.188 92 N C 0.700 176.399 175.510 0.315 0.000 1.024 92 N CA 1.683 54.991 53.050 0.429 0.000 0.852 92 N CB 0.013 38.957 38.487 0.762 0.000 1.003 92 N HN 0.700 nan 8.380 nan 0.000 0.424 93 H N -2.765 116.396 119.070 0.152 0.000 2.949 93 H HA 0.630 5.187 4.556 0.002 0.000 0.356 93 H C -0.964 174.378 175.328 0.023 0.000 1.212 93 H CA -1.143 54.963 56.048 0.097 0.000 1.136 93 H CB 1.212 31.039 29.762 0.109 0.000 1.869 93 H HN 0.031 nan 8.280 nan 0.000 0.556 94 R N 0.705 121.314 120.500 0.182 0.000 2.604 94 R HA 0.401 4.742 4.340 0.001 0.000 0.261 94 R C -1.840 174.628 176.300 0.280 0.000 1.080 94 R CA -0.463 55.713 56.100 0.127 0.000 0.917 94 R CB 1.878 32.189 30.300 0.017 0.000 1.252 94 R HN 0.739 nan 8.270 nan 0.000 0.456 95 C N 2.584 121.974 119.300 0.149 0.000 2.388 95 C HA 0.724 5.185 4.460 0.001 0.000 0.362 95 C C 0.608 175.567 174.990 -0.052 0.000 1.266 95 C CA -0.338 58.694 59.018 0.024 0.000 2.028 95 C CB 0.717 28.428 27.740 -0.048 0.000 2.440 95 C HN 0.730 nan 8.230 nan 0.000 0.547 96 A N 2.531 125.101 122.820 -0.416 0.000 2.290 96 A HA 0.425 4.746 4.320 0.001 0.000 0.310 96 A C 0.559 177.951 177.584 -0.320 0.000 1.202 96 A CA -0.241 51.348 52.037 -0.745 0.000 0.837 96 A CB 0.344 18.553 19.000 -1.318 0.000 1.139 96 A HN 0.901 nan 8.150 nan 0.000 0.509 97 D N 0.151 120.318 120.400 -0.387 0.000 2.219 97 D HA 0.031 4.672 4.640 0.001 0.000 0.205 97 D C -0.366 175.704 176.300 -0.384 0.000 0.970 97 D CA 1.990 55.669 54.000 -0.535 0.000 0.851 97 D CB -0.068 40.105 40.800 -1.044 0.000 0.943 97 D HN 0.592 nan 8.370 nan 0.000 0.488 98 Y N -0.379 119.985 120.300 0.107 0.000 2.570 98 Y HA 0.454 5.005 4.550 0.001 0.000 0.345 98 Y C 0.368 176.171 175.900 -0.162 0.000 1.014 98 Y CA -1.228 56.896 58.100 0.040 0.000 1.063 98 Y CB 1.265 39.714 38.460 -0.019 0.000 1.272 98 Y HN -0.477 nan 8.280 nan 0.000 0.477 99 K N 1.639 121.936 120.400 -0.171 0.000 2.110 99 K HA 0.267 4.588 4.320 0.001 0.000 0.263 99 K C -0.715 175.803 176.600 -0.136 0.000 0.975 99 K CA -0.882 55.189 56.287 -0.360 0.000 0.895 99 K CB 0.867 33.057 32.500 -0.516 0.000 1.060 99 K HN 0.721 nan 8.250 nan 0.000 0.448 100 D N -0.212 120.123 120.400 -0.108 0.000 2.511 100 D HA -0.027 4.614 4.640 0.001 0.000 0.276 100 D C 0.912 177.178 176.300 -0.056 0.000 1.220 100 D CA -0.507 53.466 54.000 -0.046 0.000 1.077 100 D CB 0.239 41.036 40.800 -0.005 0.000 1.126 100 D HN 0.392 nan 8.370 nan 0.000 0.583 101 S N -1.028 114.653 115.700 -0.032 0.000 2.469 101 S HA -0.156 4.315 4.470 0.001 0.000 0.238 101 S C 1.452 176.033 174.600 -0.033 0.000 0.998 101 S CA 0.450 58.630 58.200 -0.032 0.000 0.957 101 S CB -0.466 62.722 63.200 -0.019 0.000 0.764 101 S HN 0.480 nan 8.310 nan 0.000 0.514 102 R N 0.692 121.173 120.500 -0.031 0.000 2.313 102 R HA 0.251 4.592 4.340 0.001 0.000 0.199 102 R C 1.590 177.862 176.300 -0.046 0.000 0.958 102 R CA 0.395 56.478 56.100 -0.028 0.000 1.047 102 R CB -0.423 29.870 30.300 -0.012 0.000 0.955 102 R HN 0.577 nan 8.270 nan 0.000 0.481 103 G N 1.493 110.247 108.800 -0.077 0.000 2.143 103 G HA2 -0.276 3.685 3.960 0.001 0.000 0.248 103 G HA3 -0.276 3.685 3.960 0.001 0.000 0.248 103 G C 0.109 174.921 174.900 -0.147 0.000 0.991 103 G CA -0.088 44.944 45.100 -0.114 0.000 0.689 103 G HN 0.254 nan 8.290 nan 0.000 0.522 104 I N 0.084 120.583 120.570 -0.119 0.000 2.392 104 I HA 0.359 4.530 4.170 0.001 0.000 0.295 104 I C 0.160 176.209 176.117 -0.113 0.000 0.985 104 I CA -1.285 59.984 61.300 -0.050 0.000 1.221 104 I CB 1.061 39.081 38.000 0.035 0.000 1.366 104 I HN 0.017 nan 8.210 nan 0.000 0.467 105 Y N 5.441 125.791 120.300 0.084 0.000 2.620 105 Y HA 0.087 4.638 4.550 0.001 0.000 0.352 105 Y C 1.023 176.861 175.900 -0.104 0.000 1.140 105 Y CA -0.141 57.951 58.100 -0.013 0.000 1.529 105 Y CB 0.234 38.683 38.460 -0.019 0.000 1.321 105 Y HN 0.688 nan 8.280 nan 0.000 0.501 106 C N 0.405 119.650 119.300 -0.092 0.000 3.722 106 C HA 0.499 4.960 4.460 0.001 0.000 0.279 106 C C 0.032 174.909 174.990 -0.189 0.000 1.819 106 C CA -0.780 58.134 59.018 -0.174 0.000 1.744 106 C CB -1.419 26.380 27.740 0.099 0.000 3.247 106 C HN 0.576 nan 8.230 nan 0.000 0.549 107 I N 2.611 123.082 120.570 -0.165 0.000 2.330 107 I HA 0.468 4.639 4.170 0.001 0.000 0.286 107 I C -0.540 175.552 176.117 -0.041 0.000 1.025 107 I CA -0.203 61.127 61.300 0.050 0.000 1.197 107 I CB 0.718 38.812 38.000 0.155 0.000 1.358 107 I HN 0.069 nan 8.210 nan 0.000 0.467 108 F N 4.286 124.288 119.950 0.087 0.000 2.378 108 F HA 0.425 4.954 4.527 0.002 0.000 0.319 108 F C 0.567 176.316 175.800 -0.086 0.000 1.155 108 F CA -0.381 57.585 58.000 -0.057 0.000 1.157 108 F CB 0.654 39.574 39.000 -0.133 0.000 1.252 108 F HN 0.343 nan 8.300 nan 0.000 0.550 109 E N -0.491 119.710 120.200 0.001 0.000 2.263 109 E HA 0.393 4.744 4.350 0.001 0.000 0.268 109 E C 0.405 176.925 176.600 -0.133 0.000 0.884 109 E CA -0.431 55.941 56.400 -0.047 0.000 0.766 109 E CB 1.499 31.144 29.700 -0.093 0.000 1.196 109 E HN 0.557 nan 8.360 nan 0.000 0.416 110 G N 2.527 111.236 108.800 -0.152 0.000 2.511 110 G HA2 0.254 4.215 3.960 0.001 0.000 0.217 110 G HA3 0.254 4.215 3.960 0.001 0.000 0.217 110 G C 1.002 175.872 174.900 -0.050 0.000 1.133 110 G CA 0.378 45.385 45.100 -0.156 0.000 0.792 110 G HN 1.322 nan 8.290 nan 0.000 0.539 111 G N -1.056 107.702 108.800 -0.071 0.000 2.159 111 G HA2 -0.113 3.848 3.960 0.001 0.000 0.227 111 G HA3 -0.113 3.848 3.960 0.001 0.000 0.227 111 G C 0.399 175.247 174.900 -0.086 0.000 0.986 111 G CA 0.903 45.974 45.100 -0.048 0.000 0.651 111 G HN 1.400 nan 8.290 nan 0.000 0.523 112 T N -2.292 112.164 114.554 -0.163 0.000 2.942 112 T HA 0.714 5.065 4.350 0.001 0.000 0.289 112 T C 1.607 176.227 174.700 -0.134 0.000 1.044 112 T CA 0.774 62.741 62.100 -0.221 0.000 1.023 112 T CB 1.645 70.258 68.868 -0.425 0.000 1.123 112 T HN 1.036 nan 8.240 nan 0.000 0.512 113 S N 0.209 115.843 115.700 -0.108 0.000 2.428 113 S HA -0.032 4.439 4.470 0.001 0.000 0.230 113 S C 0.658 175.220 174.600 -0.065 0.000 1.014 113 S CA 0.737 58.897 58.200 -0.067 0.000 0.957 113 S CB -0.908 62.262 63.200 -0.050 0.000 0.784 113 S HN 0.947 nan 8.310 nan 0.000 0.499 114 D N 1.053 121.399 120.400 -0.091 0.000 2.425 114 D HA 0.443 5.084 4.640 0.001 0.000 0.274 114 D C 1.366 177.629 176.300 -0.062 0.000 1.242 114 D CA -0.071 53.888 54.000 -0.069 0.000 1.060 114 D CB -0.469 40.288 40.800 -0.072 0.000 1.112 114 D HN 0.096 nan 8.370 nan 0.000 0.561 115 G N -1.751 107.028 108.800 -0.036 0.000 2.985 115 G HA2 -0.060 3.901 3.960 0.001 0.000 0.209 115 G HA3 -0.060 3.901 3.960 0.001 0.000 0.209 115 G C 0.501 175.391 174.900 -0.018 0.000 1.165 115 G CA -0.426 44.668 45.100 -0.010 0.000 0.776 115 G HN 0.259 nan 8.290 nan 0.000 0.541 116 R N 0.311 120.775 120.500 -0.060 0.000 2.486 116 R HA 0.165 4.506 4.340 0.001 0.000 0.303 116 R C 0.723 176.953 176.300 -0.117 0.000 0.958 116 R CA 0.191 56.259 56.100 -0.054 0.000 1.077 116 R CB -0.074 30.143 30.300 -0.139 0.000 0.921 116 R HN 0.302 nan 8.270 nan 0.000 0.406 117 L N 1.400 122.518 121.223 -0.175 0.000 4.696 117 L HA -0.281 4.060 4.340 0.001 0.000 0.425 117 L C -0.452 175.983 176.870 -0.725 0.000 1.115 117 L CA 0.570 54.960 54.840 -0.750 0.000 0.996 117 L CB -1.040 40.605 42.059 -0.690 0.000 2.077 117 L HN 0.710 nan 8.230 nan 0.000 0.792 118 D N 0.643 120.908 120.400 -0.225 0.000 2.845 118 D HA 0.132 4.773 4.640 0.001 0.000 0.235 118 D C 0.466 176.883 176.300 0.194 0.000 1.158 118 D CA 0.009 54.003 54.000 -0.011 0.000 0.990 118 D CB 0.033 40.865 40.800 0.054 0.000 1.094 118 D HN 0.153 nan 8.370 nan 0.000 0.486 119 W N 0.836 122.219 121.300 0.139 0.000 2.049 119 W HA 0.491 5.151 4.660 0.001 0.000 0.356 119 W C 1.189 177.906 176.519 0.330 0.000 1.323 119 W CA -0.963 56.461 57.345 0.132 0.000 1.336 119 W CB 0.007 29.390 29.460 -0.128 0.000 1.176 119 W HN 0.028 nan 8.180 nan 0.000 0.623 120 G N 0.074 109.180 108.800 0.510 0.000 3.108 120 G HA2 0.455 4.416 3.960 0.001 0.000 0.268 120 G HA3 0.455 4.416 3.960 0.001 0.000 0.268 120 G C -2.070 173.068 174.900 0.397 0.000 1.361 120 G CA -0.982 44.361 45.100 0.404 0.000 1.047 120 G HN 0.118 nan 8.290 nan 0.000 0.540 121 P HA -0.149 nan 4.420 nan 0.000 0.225 121 P C 1.012 178.433 177.300 0.202 0.000 1.148 121 P CA 1.063 64.316 63.100 0.256 0.000 0.779 121 P CB 0.079 31.893 31.700 0.191 0.000 0.780 122 H N -0.141 118.979 119.070 0.084 0.000 2.489 122 H HA 0.028 4.585 4.556 0.001 0.000 0.293 122 H C 1.432 176.731 175.328 -0.049 0.000 1.066 122 H CA 1.371 57.430 56.048 0.018 0.000 1.305 122 H CB -0.473 29.291 29.762 0.003 0.000 1.386 122 H HN -0.045 nan 8.280 nan 0.000 0.551 123 M N -0.047 119.483 119.600 -0.117 0.000 2.495 123 M HA 0.220 4.701 4.480 0.001 0.000 0.237 123 M C -0.293 175.848 176.300 -0.266 0.000 1.131 123 M CA 0.318 55.400 55.300 -0.364 0.000 1.032 123 M CB 0.451 32.693 32.600 -0.597 0.000 1.513 123 M HN 0.083 nan 8.290 nan 0.000 0.488 124 I N -0.315 120.220 120.570 -0.059 0.000 2.336 124 I HA 0.157 4.328 4.170 0.001 0.000 0.292 124 I C -0.063 176.054 176.117 -0.001 0.000 0.991 124 I CA -0.954 60.364 61.300 0.030 0.000 1.227 124 I CB 1.177 39.291 38.000 0.190 0.000 1.366 124 I HN 0.018 nan 8.210 nan 0.000 0.466 125 C N 5.765 125.066 119.300 0.002 0.000 2.378 125 C HA -0.073 4.387 4.460 0.001 0.000 0.395 125 C C 2.161 177.181 174.990 0.050 0.000 1.476 125 C CA -0.169 58.860 59.018 0.018 0.000 1.541 125 C CB -0.888 26.892 27.740 0.067 0.000 2.524 125 C HN 0.933 nan 8.230 nan 0.000 0.595 126 R N 2.525 123.043 120.500 0.030 0.000 2.120 126 R HA -0.116 4.225 4.340 0.001 0.000 0.234 126 R C 1.191 177.528 176.300 0.062 0.000 1.123 126 R CA 2.030 58.159 56.100 0.047 0.000 0.975 126 R CB -0.385 29.936 30.300 0.034 0.000 0.866 126 R HN 0.832 nan 8.270 nan 0.000 0.446 127 D N 0.311 120.748 120.400 0.062 0.000 2.363 127 D HA -0.130 4.511 4.640 0.001 0.000 0.226 127 D C -0.101 176.249 176.300 0.083 0.000 1.020 127 D CA 0.340 54.378 54.000 0.064 0.000 0.892 127 D CB -0.316 40.517 40.800 0.057 0.000 0.900 127 D HN 0.167 nan 8.370 nan 0.000 0.531 128 D N 1.478 121.947 120.400 0.115 0.000 2.563 128 D HA 0.014 4.655 4.640 0.001 0.000 0.222 128 D C 1.219 177.608 176.300 0.149 0.000 1.145 128 D CA 0.005 54.102 54.000 0.161 0.000 1.001 128 D CB 0.343 41.283 40.800 0.232 0.000 1.049 128 D HN 0.099 nan 8.370 nan 0.000 0.515 129 T N -0.510 114.092 114.554 0.080 0.000 3.007 129 T HA -0.153 4.198 4.350 0.001 0.000 0.270 129 T C 1.684 176.383 174.700 -0.002 0.000 1.107 129 T CA 0.658 62.785 62.100 0.045 0.000 1.118 129 T CB 0.048 68.929 68.868 0.022 0.000 0.889 129 T HN 0.281 nan 8.240 nan 0.000 0.506 130 K N -0.104 120.256 120.400 -0.068 0.000 2.209 130 K HA -0.101 4.219 4.320 0.001 0.000 0.204 130 K C 1.074 177.458 176.600 -0.359 0.000 1.048 130 K CA 1.235 57.350 56.287 -0.286 0.000 0.940 130 K CB -0.091 32.103 32.500 -0.509 0.000 0.729 130 K HN 0.563 nan 8.250 nan 0.000 0.451 131 Y N -0.435 119.904 120.300 0.066 0.000 2.526 131 Y HA 0.149 4.700 4.550 0.002 0.000 0.265 131 Y C 1.205 177.157 175.900 0.087 0.000 1.092 131 Y CA -0.145 58.004 58.100 0.081 0.000 1.277 131 Y CB 0.194 38.724 38.460 0.116 0.000 1.228 131 Y HN -0.000 nan 8.280 nan 0.000 0.507 132 S N 1.076 116.922 115.700 0.244 0.000 2.608 132 S HA 0.024 4.495 4.470 0.001 0.000 0.261 132 S C 0.564 175.239 174.600 0.125 0.000 1.314 132 S CA 0.093 58.397 58.200 0.174 0.000 0.992 132 S CB 0.718 63.997 63.200 0.132 0.000 0.935 132 S HN 0.422 nan 8.310 nan 0.000 0.564 133 D N -1.767 118.702 120.400 0.115 0.000 2.462 133 D HA 0.247 4.888 4.640 0.001 0.000 0.221 133 D C 1.250 177.598 176.300 0.080 0.000 1.173 133 D CA 0.208 54.264 54.000 0.093 0.000 0.831 133 D CB -0.577 40.284 40.800 0.101 0.000 1.001 133 D HN 1.114 nan 8.370 nan 0.000 0.499 134 G N 0.632 109.477 108.800 0.076 0.000 2.184 134 G HA2 -0.386 3.575 3.960 0.001 0.000 0.264 134 G HA3 -0.386 3.575 3.960 0.001 0.000 0.264 134 G C 1.158 176.098 174.900 0.066 0.000 0.975 134 G CA 1.141 46.278 45.100 0.061 0.000 0.642 134 G HN 0.637 nan 8.290 nan 0.000 0.536 135 T N -2.410 112.202 114.554 0.097 0.000 3.051 135 T HA 0.665 5.016 4.350 0.001 0.000 0.255 135 T C 1.540 176.304 174.700 0.108 0.000 1.085 135 T CA 1.429 63.610 62.100 0.136 0.000 1.109 135 T CB 0.287 69.303 68.868 0.246 0.000 0.921 135 T HN 1.568 nan 8.240 nan 0.000 0.488 136 A N 2.084 124.906 122.820 0.004 0.000 2.267 136 A HA 0.483 4.804 4.320 0.001 0.000 0.271 136 A C 0.504 178.050 177.584 -0.063 0.000 1.131 136 A CA -0.736 51.219 52.037 -0.138 0.000 0.818 136 A CB 0.051 18.933 19.000 -0.196 0.000 1.118 136 A HN 0.459 nan 8.150 nan 0.000 0.501 137 N N -0.636 118.011 118.700 -0.088 0.000 2.399 137 N HA 0.219 4.960 4.740 0.001 0.000 0.250 137 N C -0.281 175.219 175.510 -0.016 0.000 1.272 137 N CA -0.029 52.998 53.050 -0.039 0.000 0.928 137 N CB 0.301 38.761 38.487 -0.046 0.000 1.158 137 N HN 0.501 nan 8.380 nan 0.000 0.463 138 L N 0.555 121.782 121.223 0.008 0.000 2.452 138 L HA 0.027 4.368 4.340 0.001 0.000 0.267 138 L C 1.007 177.903 176.870 0.042 0.000 1.188 138 L CA -0.309 54.548 54.840 0.029 0.000 0.821 138 L CB 0.209 42.287 42.059 0.032 0.000 1.102 138 L HN 0.430 nan 8.230 nan 0.000 0.470 139 D N 0.701 121.142 120.400 0.068 0.000 2.488 139 D HA -0.067 4.574 4.640 0.001 0.000 0.238 139 D C 1.082 177.448 176.300 0.109 0.000 1.138 139 D CA 0.194 54.258 54.000 0.105 0.000 0.873 139 D CB 1.283 42.165 40.800 0.136 0.000 1.183 139 D HN 0.665 nan 8.370 nan 0.000 0.458 140 T N 0.415 115.055 114.554 0.144 0.000 3.113 140 T HA 0.301 4.652 4.350 0.001 0.000 0.256 140 T C 0.903 175.684 174.700 0.136 0.000 1.131 140 T CA 0.369 62.549 62.100 0.135 0.000 1.074 140 T CB 0.263 69.229 68.868 0.163 0.000 0.944 140 T HN 0.371 nan 8.240 nan 0.000 0.516 141 G N 0.265 109.159 108.800 0.156 0.000 2.947 141 G HA2 0.649 4.610 3.960 0.001 0.000 0.293 141 G HA3 0.649 4.610 3.960 0.001 0.000 0.293 141 G C -0.855 174.109 174.900 0.106 0.000 1.243 141 G CA -0.555 44.605 45.100 0.100 0.000 0.802 141 G HN 0.442 nan 8.290 nan 0.000 0.560 142 A N -0.665 122.186 122.820 0.052 0.000 2.386 142 A HA 0.536 4.857 4.320 0.001 0.000 0.246 142 A C -0.137 177.624 177.584 0.294 0.000 1.089 142 A CA 0.422 52.529 52.037 0.116 0.000 0.790 142 A CB 0.332 19.352 19.000 0.033 0.000 1.042 142 A HN 0.675 nan 8.150 nan 0.000 0.497 143 D N -1.061 119.518 120.400 0.299 0.000 2.193 143 D HA 0.460 5.101 4.640 0.001 0.000 0.249 143 D C -1.010 175.529 176.300 0.398 0.000 1.034 143 D CA -0.205 53.994 54.000 0.330 0.000 0.902 143 D CB 0.602 41.516 40.800 0.190 0.000 1.182 143 D HN 0.293 nan 8.370 nan 0.000 0.436 144 F N 3.435 123.470 119.950 0.141 0.000 2.388 144 F HA 0.521 5.049 4.527 0.002 0.000 0.358 144 F C 0.800 176.527 175.800 -0.121 0.000 1.122 144 F CA -0.808 57.065 58.000 -0.213 0.000 1.056 144 F CB 1.147 39.760 39.000 -0.644 0.000 1.155 144 F HN 0.487 nan 8.300 nan 0.000 0.461 145 A N 4.765 127.259 122.820 -0.544 0.000 1.972 145 A HA 0.003 4.324 4.320 0.001 0.000 0.219 145 A C 2.043 179.436 177.584 -0.319 0.000 1.169 145 A CA 1.588 53.420 52.037 -0.342 0.000 0.635 145 A CB -1.026 17.797 19.000 -0.295 0.000 0.810 145 A HN 0.966 nan 8.150 nan 0.000 0.446 146 A N -1.653 120.746 122.820 -0.703 0.000 2.235 146 A HA 0.593 4.914 4.320 0.001 0.000 0.208 146 A C 0.913 178.529 177.584 0.054 0.000 1.172 146 A CA 1.099 52.957 52.037 -0.298 0.000 0.786 146 A CB -0.589 18.191 19.000 -0.366 0.000 0.804 146 A HN 1.393 nan 8.150 nan 0.000 0.479 147 A N -1.074 121.843 122.820 0.161 0.000 2.610 147 A HA 0.664 4.985 4.320 0.001 0.000 0.291 147 A C -3.269 174.337 177.584 0.037 0.000 1.086 147 A CA -1.607 50.512 52.037 0.137 0.000 0.677 147 A CB 0.456 19.625 19.000 0.282 0.000 1.278 147 A HN -0.042 nan 8.150 nan 0.000 0.414 148 P HA 0.207 nan 4.420 nan 0.000 0.262 148 P C -0.948 176.453 177.300 0.169 0.000 1.182 148 P CA 0.704 63.695 63.100 -0.182 0.000 0.761 148 P CB 0.289 31.917 31.700 -0.120 0.000 0.795 149 D N 2.627 123.158 120.400 0.218 0.000 2.256 149 D HA 0.244 4.885 4.640 0.001 0.000 0.250 149 D C 0.153 176.520 176.300 0.112 0.000 1.093 149 D CA -0.046 54.099 54.000 0.241 0.000 0.882 149 D CB 0.432 41.396 40.800 0.274 0.000 1.185 149 D HN 0.113 nan 8.370 nan 0.000 0.437 150 I N 1.859 122.444 120.570 0.024 0.000 2.396 150 I HA 0.090 4.261 4.170 0.001 0.000 0.292 150 I C 0.328 176.218 176.117 -0.379 0.000 0.999 150 I CA -0.556 60.597 61.300 -0.244 0.000 1.310 150 I CB 1.123 38.898 38.000 -0.376 0.000 1.404 150 I HN 0.341 nan 8.210 nan 0.000 0.496 151 D N 5.434 125.588 120.400 -0.410 0.000 2.435 151 D HA 0.033 4.674 4.640 0.001 0.000 0.230 151 D C 1.191 177.236 176.300 -0.425 0.000 1.215 151 D CA 0.054 53.858 54.000 -0.327 0.000 0.947 151 D CB 0.229 40.856 40.800 -0.288 0.000 1.048 151 D HN 0.293 nan 8.370 nan 0.000 0.512 152 H N 3.036 122.043 119.070 -0.105 0.000 2.561 152 H HA -0.021 4.535 4.556 0.002 0.000 0.278 152 H C 1.510 176.787 175.328 -0.085 0.000 1.014 152 H CA 0.519 56.522 56.048 -0.076 0.000 1.211 152 H CB 0.527 30.283 29.762 -0.010 0.000 1.365 152 H HN 0.476 nan 8.280 nan 0.000 0.594 153 L N 0.330 121.532 121.223 -0.035 0.000 2.554 153 L HA -0.022 4.319 4.340 0.001 0.000 0.226 153 L C 1.221 178.031 176.870 -0.101 0.000 1.137 153 L CA 0.013 54.823 54.840 -0.050 0.000 0.863 153 L CB -0.080 41.956 42.059 -0.039 0.000 0.985 153 L HN 0.133 nan 8.230 nan 0.000 0.451 154 N N 0.891 119.485 118.700 -0.177 0.000 2.475 154 N HA -0.114 4.626 4.740 0.001 0.000 0.267 154 N C 0.502 175.920 175.510 -0.154 0.000 1.169 154 N CA 0.302 53.226 53.050 -0.209 0.000 0.947 154 N CB 1.497 39.763 38.487 -0.367 0.000 1.061 154 N HN 0.079 nan 8.380 nan 0.000 0.466 155 D N 3.565 123.910 120.400 -0.091 0.000 2.144 155 D HA -0.110 4.531 4.640 0.001 0.000 0.199 155 D C 1.665 177.941 176.300 -0.041 0.000 0.984 155 D CA 1.469 55.438 54.000 -0.052 0.000 0.834 155 D CB 0.387 41.173 40.800 -0.023 0.000 0.955 155 D HN 0.559 nan 8.370 nan 0.000 0.465 156 R N -0.324 120.135 120.500 -0.067 0.000 2.075 156 R HA -0.041 4.300 4.340 0.001 0.000 0.232 156 R C 2.430 178.698 176.300 -0.054 0.000 1.126 156 R CA 0.888 56.970 56.100 -0.030 0.000 0.963 156 R CB -0.372 29.909 30.300 -0.031 0.000 0.858 156 R HN 0.140 nan 8.270 nan 0.000 0.435 157 V N 1.649 121.388 119.914 -0.293 0.000 2.287 157 V HA -0.307 3.814 4.120 0.001 0.000 0.248 157 V C 2.335 178.467 176.094 0.063 0.000 1.053 157 V CA 1.858 63.932 62.300 -0.377 0.000 1.027 157 V CB -0.506 30.883 31.823 -0.724 0.000 0.646 157 V HN 0.386 nan 8.190 nan 0.000 0.447 158 Q N -0.555 119.286 119.800 0.068 0.000 2.050 158 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 158 Q C 2.507 178.635 176.000 0.215 0.000 0.980 158 Q CA 1.969 57.879 55.803 0.179 0.000 0.840 158 Q CB -0.313 28.414 28.738 -0.019 0.000 0.898 158 Q HN 0.549 nan 8.270 nan 0.000 0.424 159 R N 1.052 121.633 120.500 0.135 0.000 2.081 159 R HA -0.178 4.163 4.340 0.001 0.000 0.235 159 R C 1.711 178.141 176.300 0.216 0.000 1.131 159 R CA 1.689 57.880 56.100 0.151 0.000 0.960 159 R CB 0.045 30.410 30.300 0.107 0.000 0.856 159 R HN 0.289 nan 8.270 nan 0.000 0.436 160 E N 0.188 120.542 120.200 0.256 0.000 2.152 160 E HA -0.112 4.238 4.350 0.001 0.000 0.192 160 E C 2.052 178.846 176.600 0.324 0.000 0.983 160 E CA 0.810 57.390 56.400 0.299 0.000 0.818 160 E CB 0.072 29.991 29.700 0.366 0.000 0.758 160 E HN 0.374 nan 8.360 nan 0.000 0.467 161 L N 0.828 122.261 121.223 0.350 0.000 2.109 161 L HA -0.134 4.207 4.340 0.001 0.000 0.207 161 L C 2.298 179.361 176.870 0.322 0.000 1.086 161 L CA 1.028 56.048 54.840 0.300 0.000 0.760 161 L CB -0.183 41.972 42.059 0.160 0.000 0.910 161 L HN 0.027 nan 8.230 nan 0.000 0.437 162 K N -0.022 120.591 120.400 0.355 0.000 2.097 162 K HA -0.245 4.076 4.320 0.001 0.000 0.206 162 K C 1.989 178.742 176.600 0.256 0.000 1.049 162 K CA 1.473 57.939 56.287 0.299 0.000 0.933 162 K CB -0.085 32.571 32.500 0.260 0.000 0.717 162 K HN 0.297 nan 8.250 nan 0.000 0.442 163 E N 0.162 120.526 120.200 0.274 0.000 2.077 163 E HA -0.236 4.115 4.350 0.001 0.000 0.193 163 E C 1.838 178.655 176.600 0.362 0.000 0.989 163 E CA 1.236 57.810 56.400 0.290 0.000 0.800 163 E CB -0.137 29.727 29.700 0.273 0.000 0.746 163 E HN 0.413 nan 8.360 nan 0.000 0.452 164 W N 1.273 122.650 121.300 0.128 0.000 2.355 164 W HA -0.144 4.517 4.660 0.002 0.000 0.309 164 W C 1.783 178.347 176.519 0.074 0.000 1.206 164 W CA 1.419 58.735 57.345 -0.047 0.000 1.284 164 W CB -0.445 28.788 29.460 -0.380 0.000 1.145 164 W HN 0.051 nan 8.180 nan 0.000 0.502 165 L N 0.279 121.391 121.223 -0.184 0.000 2.046 165 L HA -0.253 4.088 4.340 0.001 0.000 0.208 165 L C 2.572 179.473 176.870 0.052 0.000 1.077 165 L CA 1.375 55.950 54.840 -0.440 0.000 0.747 165 L CB -1.027 40.797 42.059 -0.391 0.000 0.896 165 L HN 0.049 nan 8.230 nan 0.000 0.432 166 L N -1.746 119.592 121.223 0.193 0.000 2.131 166 L HA -0.234 4.107 4.340 0.001 0.000 0.210 166 L C 2.377 179.400 176.870 0.253 0.000 1.092 166 L CA 1.290 56.279 54.840 0.248 0.000 0.759 166 L CB -0.525 41.672 42.059 0.229 0.000 0.903 166 L HN 0.436 nan 8.230 nan 0.000 0.435 167 W N 0.701 122.040 121.300 0.065 0.000 2.418 167 W HA -0.118 4.543 4.660 0.001 0.000 0.292 167 W C 2.129 178.672 176.519 0.039 0.000 1.213 167 W CA 0.965 58.366 57.345 0.095 0.000 1.283 167 W CB -0.057 29.538 29.460 0.225 0.000 1.119 167 W HN -0.058 nan 8.180 nan 0.000 0.542 168 L N 0.850 122.084 121.223 0.017 0.000 2.079 168 L HA -0.239 4.102 4.340 0.001 0.000 0.210 168 L C 2.416 179.331 176.870 0.076 0.000 1.081 168 L CA 1.657 56.453 54.840 -0.072 0.000 0.752 168 L CB -0.784 41.222 42.059 -0.087 0.000 0.896 168 L HN -0.019 nan 8.230 nan 0.000 0.433 169 K N -0.124 120.367 120.400 0.151 0.000 2.007 169 K HA -0.113 4.208 4.320 0.001 0.000 0.206 169 K C 2.380 178.963 176.600 -0.028 0.000 1.047 169 K CA 1.694 58.030 56.287 0.081 0.000 0.937 169 K CB -0.236 32.312 32.500 0.081 0.000 0.718 169 K HN 0.324 nan 8.250 nan 0.000 0.438 170 S N 0.888 116.567 115.700 -0.035 0.000 2.406 170 S HA -0.155 4.316 4.470 0.001 0.000 0.228 170 S C 1.856 176.359 174.600 -0.162 0.000 1.020 170 S CA 1.374 59.538 58.200 -0.061 0.000 0.965 170 S CB -0.107 63.104 63.200 0.019 0.000 0.798 170 S HN 0.259 nan 8.310 nan 0.000 0.488 171 D N 0.890 121.067 120.400 -0.372 0.000 2.259 171 D HA 0.094 4.735 4.640 0.001 0.000 0.216 171 D C 1.829 177.865 176.300 -0.441 0.000 0.961 171 D CA 0.663 54.358 54.000 -0.510 0.000 0.878 171 D CB 0.120 40.220 40.800 -1.168 0.000 1.009 171 D HN 0.432 nan 8.370 nan 0.000 0.490 172 L N -0.755 120.190 121.223 -0.464 0.000 2.463 172 L HA 0.272 4.613 4.340 0.001 0.000 0.219 172 L C 1.672 178.323 176.870 -0.366 0.000 1.088 172 L CA 0.682 55.288 54.840 -0.391 0.000 0.849 172 L CB 0.547 42.388 42.059 -0.365 0.000 1.012 172 L HN 0.239 nan 8.230 nan 0.000 0.468 173 G N -0.317 108.339 108.800 -0.241 0.000 2.159 173 G HA2 -0.254 3.706 3.960 0.001 0.000 0.227 173 G HA3 -0.254 3.706 3.960 0.001 0.000 0.227 173 G C 0.104 174.946 174.900 -0.097 0.000 0.986 173 G CA -0.594 44.424 45.100 -0.137 0.000 0.651 173 G HN 0.058 nan 8.290 nan 0.000 0.523 174 F N 1.468 121.380 119.950 -0.065 0.000 2.553 174 F HA 0.346 4.874 4.527 0.001 0.000 0.356 174 F C 1.501 177.214 175.800 -0.144 0.000 1.142 174 F CA 0.618 58.580 58.000 -0.063 0.000 1.322 174 F CB 0.644 39.645 39.000 0.001 0.000 1.126 174 F HN 0.040 nan 8.300 nan 0.000 0.599 175 D N 0.802 121.247 120.400 0.074 0.000 2.423 175 D HA 0.318 4.959 4.640 0.001 0.000 0.212 175 D C 0.248 176.336 176.300 -0.353 0.000 1.060 175 D CA 0.513 54.449 54.000 -0.107 0.000 0.872 175 D CB 0.718 41.520 40.800 0.003 0.000 1.012 175 D HN 0.426 nan 8.370 nan 0.000 0.503 176 A N 0.042 122.600 122.820 -0.437 0.000 2.581 176 A HA 0.600 4.920 4.320 0.001 0.000 0.290 176 A C -2.056 175.247 177.584 -0.469 0.000 1.119 176 A CA -0.851 50.842 52.037 -0.573 0.000 0.670 176 A CB 0.915 19.821 19.000 -0.156 0.000 1.280 176 A HN 0.105 nan 8.150 nan 0.000 0.425 177 W N 0.088 121.361 121.300 -0.045 0.000 2.781 177 W HA 0.754 5.415 4.660 0.001 0.000 0.345 177 W C 0.324 176.759 176.519 -0.140 0.000 1.085 177 W CA -0.795 56.490 57.345 -0.099 0.000 1.198 177 W CB 1.487 30.906 29.460 -0.068 0.000 1.423 177 W HN 0.655 nan 8.180 nan 0.000 0.532 178 R N 2.947 123.510 120.500 0.105 0.000 2.409 178 R HA 0.425 4.766 4.340 0.001 0.000 0.313 178 R C -1.503 174.814 176.300 0.027 0.000 0.953 178 R CA -0.565 55.464 56.100 -0.119 0.000 0.849 178 R CB 0.909 30.904 30.300 -0.508 0.000 1.171 178 R HN 0.742 nan 8.270 nan 0.000 0.458 179 L N 4.323 125.573 121.223 0.045 0.000 2.268 179 L HA 0.212 4.553 4.340 0.001 0.000 0.289 179 L C 0.331 177.296 176.870 0.157 0.000 1.064 179 L CA -0.629 54.285 54.840 0.123 0.000 0.824 179 L CB 0.867 43.022 42.059 0.161 0.000 1.202 179 L HN 0.562 nan 8.230 nan 0.000 0.433 180 D N 2.965 123.511 120.400 0.244 0.000 2.414 180 D HA -0.004 4.637 4.640 0.001 0.000 0.242 180 D C 0.421 176.942 176.300 0.369 0.000 1.129 180 D CA 0.004 54.215 54.000 0.352 0.000 0.885 180 D CB 0.448 41.514 40.800 0.443 0.000 1.198 180 D HN 0.317 nan 8.370 nan 0.000 0.437 181 F N 2.309 122.356 119.950 0.162 0.000 2.907 181 F HA -0.325 4.203 4.527 0.002 0.000 0.244 181 F C 0.993 176.778 175.800 -0.025 0.000 1.007 181 F CA 0.625 58.691 58.000 0.109 0.000 0.872 181 F CB -1.155 37.967 39.000 0.203 0.000 0.767 181 F HN 0.485 nan 8.300 nan 0.000 0.837 182 A N 1.588 124.262 122.820 -0.242 0.000 2.168 182 A HA -0.112 4.209 4.320 0.001 0.000 0.215 182 A C 2.190 179.411 177.584 -0.604 0.000 1.152 182 A CA 1.059 52.768 52.037 -0.547 0.000 0.716 182 A CB -0.515 18.238 19.000 -0.411 0.000 0.794 182 A HN 0.708 nan 8.150 nan 0.000 0.465 183 R N -0.630 119.508 120.500 -0.604 0.000 2.323 183 R HA 0.052 4.393 4.340 0.001 0.000 0.198 183 R C 1.522 177.497 176.300 -0.540 0.000 0.988 183 R CA 0.991 56.784 56.100 -0.511 0.000 1.041 183 R CB -0.619 29.383 30.300 -0.496 0.000 0.926 183 R HN 0.239 nan 8.270 nan 0.000 0.476 184 G N 0.545 108.947 108.800 -0.664 0.000 2.650 184 G HA2 -0.039 3.922 3.960 0.001 0.000 0.214 184 G HA3 -0.039 3.922 3.960 0.001 0.000 0.214 184 G C -0.084 174.927 174.900 0.185 0.000 1.136 184 G CA 0.256 45.269 45.100 -0.147 0.000 0.789 184 G HN 0.516 nan 8.290 nan 0.000 0.536 185 Y N -1.466 118.872 120.300 0.063 0.000 2.638 185 Y HA 0.662 5.213 4.550 0.001 0.000 0.335 185 Y C 0.004 175.969 175.900 0.108 0.000 1.155 185 Y CA -1.746 56.419 58.100 0.108 0.000 1.046 185 Y CB 0.432 38.951 38.460 0.098 0.000 1.303 185 Y HN 0.020 nan 8.280 nan 0.000 0.460 186 S N 0.815 116.660 115.700 0.242 0.000 2.593 186 S HA 0.281 4.752 4.470 0.001 0.000 0.269 186 S C -1.941 172.707 174.600 0.081 0.000 1.334 186 S CA -0.820 57.452 58.200 0.120 0.000 1.015 186 S CB 1.119 64.364 63.200 0.075 0.000 0.912 186 S HN 0.678 nan 8.310 nan 0.000 0.541 187 P HA -0.052 nan 4.420 nan 0.000 0.219 187 P C 0.844 177.957 177.300 -0.311 0.000 1.150 187 P CA 1.080 63.851 63.100 -0.549 0.000 0.814 187 P CB -0.015 30.993 31.700 -1.153 0.000 0.787 188 E N -0.688 119.409 120.200 -0.171 0.000 2.118 188 E HA -0.125 4.225 4.350 0.001 0.000 0.195 188 E C 2.153 178.708 176.600 -0.074 0.000 0.992 188 E CA 1.328 57.658 56.400 -0.117 0.000 0.804 188 E CB -0.689 28.967 29.700 -0.072 0.000 0.741 188 E HN 0.153 nan 8.360 nan 0.000 0.458 189 M N -0.271 119.337 119.600 0.013 0.000 2.156 189 M HA 0.056 4.537 4.480 0.001 0.000 0.264 189 M C 2.313 178.646 176.300 0.054 0.000 1.067 189 M CA 1.293 56.604 55.300 0.019 0.000 1.131 189 M CB -1.040 31.651 32.600 0.152 0.000 1.368 189 M HN 0.172 nan 8.290 nan 0.000 0.416 190 A N 0.484 123.455 122.820 0.251 0.000 1.940 190 A HA -0.226 4.095 4.320 0.001 0.000 0.219 190 A C 2.318 179.973 177.584 0.120 0.000 1.176 190 A CA 2.135 54.383 52.037 0.351 0.000 0.631 190 A CB -0.746 18.488 19.000 0.390 0.000 0.814 190 A HN 0.526 nan 8.150 nan 0.000 0.446 191 K N -0.220 120.148 120.400 -0.053 0.000 2.103 191 K HA -0.108 4.213 4.320 0.001 0.000 0.207 191 K C 1.764 178.313 176.600 -0.084 0.000 1.048 191 K CA 1.576 57.815 56.287 -0.081 0.000 0.930 191 K CB -0.301 32.120 32.500 -0.132 0.000 0.716 191 K HN 0.233 nan 8.250 nan 0.000 0.444 192 V N 0.846 120.646 119.914 -0.190 0.000 2.287 192 V HA -0.272 3.849 4.120 0.001 0.000 0.248 192 V C 2.035 177.961 176.094 -0.280 0.000 1.053 192 V CA 1.843 63.962 62.300 -0.302 0.000 1.027 192 V CB -0.664 30.837 31.823 -0.536 0.000 0.646 192 V HN 0.315 nan 8.190 nan 0.000 0.447 193 Y N -0.526 119.793 120.300 0.031 0.000 2.220 193 Y HA -0.045 4.506 4.550 0.002 0.000 0.291 193 Y C 2.223 178.197 175.900 0.123 0.000 1.129 193 Y CA 1.068 59.196 58.100 0.047 0.000 1.161 193 Y CB -0.605 37.844 38.460 -0.017 0.000 0.997 193 Y HN 0.165 nan 8.280 nan 0.000 0.522 194 I N -0.174 120.550 120.570 0.256 0.000 2.163 194 I HA -0.261 3.910 4.170 0.001 0.000 0.240 194 I C 1.780 177.996 176.117 0.166 0.000 1.081 194 I CA 1.510 62.964 61.300 0.256 0.000 1.353 194 I CB -0.330 37.788 38.000 0.196 0.000 1.054 194 I HN 0.091 nan 8.210 nan 0.000 0.407 195 D N 0.919 121.371 120.400 0.086 0.000 2.178 195 D HA -0.121 4.520 4.640 0.001 0.000 0.201 195 D C 2.102 178.446 176.300 0.073 0.000 0.980 195 D CA 1.409 55.442 54.000 0.055 0.000 0.842 195 D CB -0.436 40.371 40.800 0.012 0.000 0.948 195 D HN 0.389 nan 8.370 nan 0.000 0.472 196 G N -0.399 108.453 108.800 0.087 0.000 2.848 196 G HA2 -0.070 3.891 3.960 0.001 0.000 0.208 196 G HA3 -0.070 3.891 3.960 0.001 0.000 0.208 196 G C 1.205 176.200 174.900 0.160 0.000 1.152 196 G CA 1.179 46.341 45.100 0.103 0.000 0.789 196 G HN 0.398 nan 8.290 nan 0.000 0.531 197 T N -2.831 111.852 114.554 0.215 0.000 3.058 197 T HA 0.198 4.549 4.350 0.001 0.000 0.278 197 T C 1.178 175.996 174.700 0.196 0.000 0.974 197 T CA 0.909 63.175 62.100 0.276 0.000 0.893 197 T CB -0.327 68.838 68.868 0.494 0.000 1.138 197 T HN 0.874 nan 8.240 nan 0.000 0.529 198 S N 2.152 117.927 115.700 0.125 0.000 3.317 198 S HA -0.108 4.363 4.470 0.001 0.000 0.358 198 S C -1.687 172.885 174.600 -0.045 0.000 0.945 198 S CA 0.148 58.373 58.200 0.042 0.000 1.279 198 S CB -2.032 61.184 63.200 0.026 0.000 0.905 198 S HN 0.663 nan 8.310 nan 0.000 0.507 199 P HA 0.265 nan 4.420 nan 0.000 0.274 199 P C 1.259 178.430 177.300 -0.215 0.000 1.237 199 P CA 0.010 62.879 63.100 -0.386 0.000 0.793 199 P CB 0.915 32.184 31.700 -0.719 0.000 0.977 200 S N 1.152 116.730 115.700 -0.204 0.000 2.423 200 S HA -0.031 4.440 4.470 0.001 0.000 0.231 200 S C 0.885 175.435 174.600 -0.083 0.000 1.014 200 S CA 0.793 58.938 58.200 -0.091 0.000 0.965 200 S CB -1.000 62.186 63.200 -0.023 0.000 0.785 200 S HN 0.533 nan 8.310 nan 0.000 0.495 201 L N -3.305 117.839 121.223 -0.132 0.000 2.622 201 L HA 0.921 5.262 4.340 0.001 0.000 0.258 201 L C -1.209 175.586 176.870 -0.125 0.000 0.996 201 L CA -1.046 53.716 54.840 -0.129 0.000 0.858 201 L CB 1.401 43.352 42.059 -0.180 0.000 1.449 201 L HN 0.012 nan 8.230 nan 0.000 0.411 202 A N 1.310 124.093 122.820 -0.062 0.000 2.522 202 A HA 0.698 5.019 4.320 0.001 0.000 0.285 202 A C -1.158 176.388 177.584 -0.063 0.000 1.198 202 A CA -0.513 51.542 52.037 0.030 0.000 0.742 202 A CB 1.398 20.522 19.000 0.206 0.000 1.176 202 A HN 1.250 nan 8.150 nan 0.000 0.444 203 V N 3.353 123.140 119.914 -0.211 0.000 2.383 203 V HA 0.696 4.817 4.120 0.001 0.000 0.275 203 V C 0.442 176.268 176.094 -0.446 0.000 1.036 203 V CA 0.123 62.140 62.300 -0.472 0.000 0.889 203 V CB 0.926 32.254 31.823 -0.826 0.000 0.985 203 V HN 1.305 nan 8.190 nan 0.000 0.459 204 A N 5.253 127.811 122.820 -0.437 0.000 2.301 204 A HA 0.531 4.852 4.320 0.001 0.000 0.312 204 A C 0.140 177.585 177.584 -0.233 0.000 1.182 204 A CA -0.564 51.248 52.037 -0.376 0.000 0.826 204 A CB 0.682 19.213 19.000 -0.782 0.000 1.134 204 A HN 0.897 nan 8.150 nan 0.000 0.501 205 E N 2.714 122.927 120.200 0.022 0.000 1.893 205 E HA 0.369 4.720 4.350 0.001 0.000 0.269 205 E C -1.346 175.225 176.600 -0.048 0.000 1.129 205 E CA -0.144 56.403 56.400 0.244 0.000 0.904 205 E CB 0.340 30.217 29.700 0.295 0.000 1.077 205 E HN 0.333 nan 8.360 nan 0.000 0.407 206 V N 6.466 126.288 119.914 -0.153 0.000 2.275 206 V HA 0.155 4.276 4.120 0.001 0.000 0.272 206 V C -0.735 175.221 176.094 -0.230 0.000 1.028 206 V CA -0.763 61.343 62.300 -0.324 0.000 0.810 206 V CB 0.219 31.693 31.823 -0.582 0.000 1.043 206 V HN 0.582 nan 8.190 nan 0.000 0.453 207 W N 5.401 126.370 121.300 -0.551 0.000 2.299 207 W HA 0.571 5.232 4.660 0.001 0.000 0.319 207 W C -0.622 175.644 176.519 -0.422 0.000 1.008 207 W CA -1.280 55.601 57.345 -0.773 0.000 1.384 207 W CB 0.947 29.775 29.460 -1.053 0.000 1.220 207 W HN 0.464 nan 8.180 nan 0.000 0.402 208 D N 3.166 123.582 120.400 0.028 0.000 2.217 208 D HA 0.164 4.805 4.640 0.001 0.000 0.248 208 D C -0.315 176.043 176.300 0.096 0.000 1.008 208 D CA -0.519 53.450 54.000 -0.052 0.000 0.914 208 D CB 1.325 42.061 40.800 -0.107 0.000 1.182 208 D HN 0.301 nan 8.370 nan 0.000 0.451 209 N N 0.360 119.019 118.700 -0.067 0.000 2.479 209 N HA 0.126 4.866 4.740 0.001 0.000 0.257 209 N C 0.018 175.597 175.510 0.114 0.000 1.232 209 N CA -0.121 52.883 53.050 -0.077 0.000 0.920 209 N CB 0.939 39.331 38.487 -0.160 0.000 1.105 209 N HN 0.292 nan 8.380 nan 0.000 0.444 210 M N 2.090 121.709 119.600 0.033 0.000 2.288 210 M HA 0.375 4.856 4.480 0.001 0.000 0.334 210 M C -0.514 175.805 176.300 0.031 0.000 1.150 210 M CA -0.498 54.820 55.300 0.030 0.000 1.118 210 M CB 0.899 33.502 32.600 0.004 0.000 1.501 210 M HN 0.523 nan 8.290 nan 0.000 0.462 211 A N 2.784 125.632 122.820 0.047 0.000 2.409 211 A HA 0.523 4.844 4.320 0.001 0.000 0.267 211 A C -0.142 177.463 177.584 0.035 0.000 1.127 211 A CA -0.175 51.886 52.037 0.041 0.000 0.795 211 A CB -0.351 18.681 19.000 0.054 0.000 1.061 211 A HN 0.832 nan 8.150 nan 0.000 0.502 212 T N 0.285 114.857 114.554 0.029 0.000 2.930 212 T HA 0.779 5.130 4.350 0.001 0.000 0.290 212 T C 0.346 175.068 174.700 0.037 0.000 1.052 212 T CA -0.110 62.012 62.100 0.035 0.000 1.017 212 T CB 1.733 70.616 68.868 0.026 0.000 1.137 212 T HN 1.043 nan 8.240 nan 0.000 0.511 213 G N -0.599 108.229 108.800 0.045 0.000 2.557 213 G HA2 0.516 4.477 3.960 0.001 0.000 0.302 213 G HA3 0.516 4.477 3.960 0.001 0.000 0.302 213 G C 1.038 175.958 174.900 0.033 0.000 1.311 213 G CA -0.523 44.604 45.100 0.044 0.000 1.030 213 G HN 1.045 nan 8.290 nan 0.000 0.509 214 G N -0.405 108.413 108.800 0.030 0.000 2.470 214 G HA2 -0.133 3.828 3.960 0.001 0.000 0.220 214 G HA3 -0.133 3.828 3.960 0.001 0.000 0.220 214 G C 1.092 176.006 174.900 0.023 0.000 1.121 214 G CA 1.441 46.555 45.100 0.022 0.000 0.766 214 G HN 0.652 nan 8.290 nan 0.000 0.553 215 D N -0.803 119.616 120.400 0.031 0.000 2.349 215 D HA 0.214 4.854 4.640 0.001 0.000 0.224 215 D C 1.741 178.058 176.300 0.029 0.000 1.029 215 D CA 0.601 54.620 54.000 0.030 0.000 0.879 215 D CB -0.499 40.324 40.800 0.038 0.000 0.906 215 D HN 0.426 nan 8.370 nan 0.000 0.528 216 G N -0.094 108.723 108.800 0.029 0.000 2.199 216 G HA2 -0.310 3.651 3.960 0.001 0.000 0.254 216 G HA3 -0.310 3.651 3.960 0.001 0.000 0.254 216 G C 0.217 175.139 174.900 0.038 0.000 0.982 216 G CA 0.243 45.360 45.100 0.028 0.000 0.632 216 G HN 0.486 nan 8.290 nan 0.000 0.529 217 K N 1.769 122.194 120.400 0.041 0.000 2.098 217 K HA 0.480 4.800 4.320 0.001 0.000 0.261 217 K C -2.172 174.457 176.600 0.049 0.000 0.987 217 K CA -1.731 54.580 56.287 0.040 0.000 0.916 217 K CB 1.429 33.952 32.500 0.039 0.000 1.039 217 K HN 0.088 nan 8.250 nan 0.000 0.455 218 P HA -0.032 nan 4.420 nan 0.000 0.269 218 P C -0.843 176.488 177.300 0.052 0.000 1.215 218 P CA -0.230 62.895 63.100 0.042 0.000 0.780 218 P CB 0.448 32.160 31.700 0.019 0.000 0.898 219 N N 0.775 119.511 118.700 0.060 0.000 2.453 219 N HA -0.060 4.681 4.740 0.001 0.000 0.253 219 N C 1.035 176.615 175.510 0.118 0.000 1.252 219 N CA -0.106 53.008 53.050 0.106 0.000 0.917 219 N CB -0.258 38.282 38.487 0.088 0.000 1.117 219 N HN 0.505 nan 8.380 nan 0.000 0.442 220 Y N 0.827 121.190 120.300 0.104 0.000 2.181 220 Y HA -0.159 4.392 4.550 0.002 0.000 0.288 220 Y C 0.449 176.388 175.900 0.064 0.000 1.146 220 Y CA 1.208 59.384 58.100 0.127 0.000 1.164 220 Y CB -0.060 38.560 38.460 0.266 0.000 0.982 220 Y HN 0.492 nan 8.280 nan 0.000 0.515 221 D N 0.812 121.203 120.400 -0.016 0.000 2.339 221 D HA 0.102 4.743 4.640 0.001 0.000 0.241 221 D C -0.393 175.857 176.300 -0.083 0.000 1.183 221 D CA -0.004 53.928 54.000 -0.113 0.000 0.859 221 D CB 0.651 41.486 40.800 0.059 0.000 1.067 221 D HN 0.267 nan 8.370 nan 0.000 0.484 222 Q N 2.998 122.706 119.800 -0.153 0.000 2.182 222 Q HA 0.101 4.442 4.340 0.001 0.000 0.270 222 Q C 0.058 176.009 176.000 -0.080 0.000 0.861 222 Q CA -0.261 55.491 55.803 -0.084 0.000 1.098 222 Q CB 0.939 29.599 28.738 -0.129 0.000 1.188 222 Q HN 0.517 nan 8.270 nan 0.000 0.464 223 D N 1.234 121.585 120.400 -0.081 0.000 2.117 223 D HA -0.124 4.516 4.640 0.001 0.000 0.197 223 D C 1.718 178.063 176.300 0.074 0.000 0.987 223 D CA 1.392 55.346 54.000 -0.076 0.000 0.829 223 D CB 0.211 41.089 40.800 0.131 0.000 0.961 223 D HN 0.326 nan 8.370 nan 0.000 0.460 224 A N 0.358 123.247 122.820 0.115 0.000 1.940 224 A HA -0.243 4.078 4.320 0.001 0.000 0.219 224 A C 2.097 179.761 177.584 0.134 0.000 1.176 224 A CA 1.622 53.741 52.037 0.138 0.000 0.631 224 A CB -0.777 18.292 19.000 0.114 0.000 0.814 224 A HN 0.360 nan 8.150 nan 0.000 0.446 225 H N 0.753 119.847 119.070 0.039 0.000 2.326 225 H HA -0.108 4.449 4.556 0.002 0.000 0.301 225 H C 2.341 177.703 175.328 0.056 0.000 1.081 225 H CA 1.902 57.980 56.048 0.051 0.000 1.334 225 H CB -0.035 29.754 29.762 0.046 0.000 1.385 225 H HN 0.655 nan 8.280 nan 0.000 0.504 226 R N 0.595 121.154 120.500 0.098 0.000 2.148 226 R HA -0.079 4.262 4.340 0.001 0.000 0.223 226 R C 2.338 178.753 176.300 0.192 0.000 1.088 226 R CA 1.303 57.429 56.100 0.043 0.000 0.985 226 R CB -0.486 29.680 30.300 -0.223 0.000 0.880 226 R HN 0.353 nan 8.270 nan 0.000 0.451 227 Q N 1.580 121.547 119.800 0.278 0.000 2.124 227 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 227 Q C 1.283 177.437 176.000 0.257 0.000 0.977 227 Q CA 1.952 58.014 55.803 0.433 0.000 0.850 227 Q CB -0.068 28.901 28.738 0.385 0.000 0.901 227 Q HN 0.595 nan 8.270 nan 0.000 0.429 228 N N -0.419 118.370 118.700 0.149 0.000 2.244 228 N HA -0.110 4.630 4.740 0.001 0.000 0.183 228 N C 1.686 177.287 175.510 0.150 0.000 1.016 228 N CA 0.939 54.053 53.050 0.107 0.000 0.866 228 N CB 0.052 38.543 38.487 0.007 0.000 0.980 228 N HN 0.225 nan 8.380 nan 0.000 0.430 229 L N 0.432 121.735 121.223 0.134 0.000 2.072 229 L HA -0.080 4.261 4.340 0.001 0.000 0.205 229 L C 2.403 179.454 176.870 0.302 0.000 1.079 229 L CA 0.708 55.652 54.840 0.173 0.000 0.752 229 L CB -0.626 41.504 42.059 0.118 0.000 0.906 229 L HN 0.166 nan 8.230 nan 0.000 0.436 230 V N -2.893 117.239 119.914 0.364 0.000 2.515 230 V HA -0.244 3.877 4.120 0.001 0.000 0.250 230 V C 2.016 178.361 176.094 0.418 0.000 1.058 230 V CA 2.177 64.771 62.300 0.491 0.000 1.064 230 V CB -1.034 31.136 31.823 0.579 0.000 0.675 230 V HN 0.556 nan 8.190 nan 0.000 0.461 231 N N -0.576 118.308 118.700 0.307 0.000 2.166 231 N HA -0.248 4.492 4.740 0.001 0.000 0.186 231 N C 1.782 177.420 175.510 0.215 0.000 1.019 231 N CA 1.771 54.955 53.050 0.222 0.000 0.856 231 N CB -0.248 38.339 38.487 0.166 0.000 0.993 231 N HN 0.756 nan 8.380 nan 0.000 0.426 232 W N 1.571 122.915 121.300 0.074 0.000 2.355 232 W HA -0.156 4.506 4.660 0.002 0.000 0.309 232 W C 2.081 178.615 176.519 0.025 0.000 1.206 232 W CA 1.098 58.460 57.345 0.028 0.000 1.284 232 W CB -0.379 29.078 29.460 -0.006 0.000 1.145 232 W HN -0.172 nan 8.180 nan 0.000 0.502 233 V N 0.830 120.970 119.914 0.376 0.000 2.427 233 V HA -0.303 3.817 4.120 0.001 0.000 0.248 233 V C 2.027 178.151 176.094 0.051 0.000 1.051 233 V CA 2.287 64.670 62.300 0.138 0.000 1.048 233 V CB -0.952 30.817 31.823 -0.090 0.000 0.666 233 V HN 0.103 nan 8.190 nan 0.000 0.456 234 D N 0.294 120.829 120.400 0.225 0.000 2.104 234 D HA -0.168 4.473 4.640 0.001 0.000 0.194 234 D C 2.260 178.567 176.300 0.012 0.000 0.994 234 D CA 1.337 55.454 54.000 0.196 0.000 0.830 234 D CB -0.178 40.736 40.800 0.189 0.000 0.959 234 D HN 0.416 nan 8.370 nan 0.000 0.452 235 K N 0.229 120.580 120.400 -0.082 0.000 2.147 235 K HA -0.050 4.271 4.320 0.001 0.000 0.205 235 K C 1.941 178.381 176.600 -0.267 0.000 1.049 235 K CA 0.235 56.420 56.287 -0.171 0.000 0.936 235 K CB -0.030 32.344 32.500 -0.210 0.000 0.722 235 K HN -0.039 nan 8.250 nan 0.000 0.446 236 V N -0.240 119.425 119.914 -0.415 0.000 3.217 236 V HA -0.005 4.116 4.120 0.001 0.000 0.264 236 V C 1.061 177.036 176.094 -0.199 0.000 1.135 236 V CA 1.687 63.730 62.300 -0.429 0.000 1.142 236 V CB 0.307 31.669 31.823 -0.769 0.000 0.754 236 V HN 0.647 nan 8.190 nan 0.000 0.484 237 G N -2.433 106.298 108.800 -0.116 0.000 2.273 237 G HA2 0.107 4.067 3.960 0.001 0.000 0.162 237 G HA3 0.107 4.067 3.960 0.001 0.000 0.162 237 G C 0.993 175.908 174.900 0.025 0.000 1.006 237 G CA 0.259 45.336 45.100 -0.039 0.000 0.704 237 G HN 1.536 nan 8.290 nan 0.000 0.487 238 G N 0.426 109.255 108.800 0.047 0.000 2.574 238 G HA2 0.112 4.073 3.960 0.001 0.000 0.286 238 G HA3 0.112 4.073 3.960 0.001 0.000 0.286 238 G C 1.558 176.538 174.900 0.133 0.000 1.212 238 G CA 2.310 47.528 45.100 0.198 0.000 0.979 238 G HN 1.858 nan 8.290 nan 0.000 0.557 239 A N -0.539 122.464 122.820 0.304 0.000 2.024 239 A HA 0.284 4.605 4.320 0.001 0.000 0.220 239 A C 2.953 180.591 177.584 0.091 0.000 1.164 239 A CA 3.310 55.472 52.037 0.209 0.000 0.643 239 A CB -0.911 18.241 19.000 0.253 0.000 0.806 239 A HN 2.271 nan 8.150 nan 0.000 0.451 240 A N -0.743 122.122 122.820 0.076 0.000 1.969 240 A HA 0.120 4.441 4.320 0.001 0.000 0.218 240 A C 1.704 179.298 177.584 0.017 0.000 1.169 240 A CA 1.208 53.269 52.037 0.040 0.000 0.635 240 A CB -0.596 18.424 19.000 0.033 0.000 0.810 240 A HN 0.511 nan 8.150 nan 0.000 0.445 241 S N -1.326 114.377 115.700 0.004 0.000 2.592 241 S HA 0.466 4.937 4.470 0.001 0.000 0.271 241 S C 1.104 175.691 174.600 -0.021 0.000 1.326 241 S CA -0.027 58.165 58.200 -0.013 0.000 1.024 241 S CB 1.236 64.414 63.200 -0.036 0.000 0.921 241 S HN 0.744 nan 8.310 nan 0.000 0.527 242 A N 3.572 126.387 122.820 -0.008 0.000 2.206 242 A HA 0.333 4.654 4.320 0.001 0.000 0.211 242 A C 1.156 178.727 177.584 -0.021 0.000 1.158 242 A CA 0.495 52.520 52.037 -0.021 0.000 0.761 242 A CB -0.963 18.029 19.000 -0.014 0.000 0.801 242 A HN 0.939 nan 8.150 nan 0.000 0.473 243 G N 0.086 108.893 108.800 0.011 0.000 2.483 243 G HA2 0.487 4.448 3.960 0.001 0.000 0.248 243 G HA3 0.487 4.448 3.960 0.001 0.000 0.248 243 G C -0.199 174.707 174.900 0.011 0.000 1.248 243 G CA 0.254 45.402 45.100 0.081 0.000 0.838 243 G HN 0.681 nan 8.290 nan 0.000 0.566 244 M N 0.041 119.645 119.600 0.008 0.000 3.008 244 M HA 0.731 5.212 4.480 0.001 0.000 0.271 244 M C -1.086 175.086 176.300 -0.213 0.000 1.265 244 M CA -1.158 54.061 55.300 -0.136 0.000 0.817 244 M CB 2.037 34.499 32.600 -0.229 0.000 1.638 244 M HN 0.700 nan 8.290 nan 0.000 0.479 245 V N -1.442 118.316 119.914 -0.259 0.000 2.962 245 V HA 0.682 4.803 4.120 0.001 0.000 0.313 245 V C -0.950 174.993 176.094 -0.252 0.000 1.099 245 V CA -0.750 61.361 62.300 -0.314 0.000 0.971 245 V CB 1.789 33.494 31.823 -0.197 0.000 1.028 245 V HN 0.780 nan 8.190 nan 0.000 0.430 246 F N 1.560 121.450 119.950 -0.101 0.000 2.529 246 F HA 0.304 4.833 4.527 0.003 0.000 0.365 246 F C 1.053 176.899 175.800 0.077 0.000 1.102 246 F CA 0.207 58.163 58.000 -0.072 0.000 1.271 246 F CB 0.368 39.206 39.000 -0.269 0.000 1.120 246 F HN 0.711 nan 8.300 nan 0.000 0.579 247 D N 3.661 124.231 120.400 0.284 0.000 2.551 247 D HA 0.040 4.681 4.640 0.001 0.000 0.223 247 D C 0.857 177.224 176.300 0.111 0.000 1.144 247 D CA 0.168 54.273 54.000 0.175 0.000 1.025 247 D CB -0.494 40.352 40.800 0.076 0.000 1.085 247 D HN 0.347 nan 8.370 nan 0.000 0.506 248 F N 0.393 120.500 119.950 0.262 0.000 2.365 248 F HA -0.113 4.415 4.527 0.001 0.000 0.300 248 F C 2.415 178.291 175.800 0.126 0.000 1.090 248 F CA 0.785 58.918 58.000 0.222 0.000 1.408 248 F CB -0.015 39.181 39.000 0.325 0.000 1.060 248 F HN 0.224 nan 8.300 nan 0.000 0.534 249 T N -1.489 113.255 114.554 0.317 0.000 2.737 249 T HA -0.167 4.183 4.350 0.001 0.000 0.265 249 T C 2.053 176.680 174.700 -0.123 0.000 1.038 249 T CA 1.946 64.097 62.100 0.083 0.000 1.144 249 T CB -0.608 68.359 68.868 0.165 0.000 0.866 249 T HN 0.190 nan 8.240 nan 0.000 0.434 250 T N 1.692 116.161 114.554 -0.142 0.000 2.788 250 T HA -0.088 4.263 4.350 0.001 0.000 0.268 250 T C 2.033 176.478 174.700 -0.425 0.000 1.044 250 T CA 1.402 63.353 62.100 -0.248 0.000 1.139 250 T CB -0.215 68.557 68.868 -0.160 0.000 0.867 250 T HN 0.289 nan 8.240 nan 0.000 0.454 251 K N 1.543 121.597 120.400 -0.576 0.000 2.032 251 K HA -0.023 4.298 4.320 0.001 0.000 0.209 251 K C 2.330 178.425 176.600 -0.842 0.000 1.048 251 K CA 1.932 57.707 56.287 -0.852 0.000 0.927 251 K CB -1.076 30.686 32.500 -1.229 0.000 0.712 251 K HN 0.288 nan 8.250 nan 0.000 0.441 252 G N 0.591 108.971 108.800 -0.699 0.000 2.402 252 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 252 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 252 G C 1.651 176.295 174.900 -0.427 0.000 1.162 252 G CA 0.990 45.710 45.100 -0.633 0.000 0.777 252 G HN 0.338 nan 8.290 nan 0.000 0.539 253 I N -0.174 120.171 120.570 -0.374 0.000 2.202 253 I HA -0.074 4.097 4.170 0.001 0.000 0.242 253 I C 2.548 178.391 176.117 -0.457 0.000 1.091 253 I CA 0.459 61.542 61.300 -0.363 0.000 1.368 253 I CB -0.155 37.646 38.000 -0.332 0.000 1.058 253 I HN 0.132 nan 8.210 nan 0.000 0.410 254 L N 1.123 122.038 121.223 -0.513 0.000 2.083 254 L HA -0.191 4.150 4.340 0.001 0.000 0.209 254 L C 2.118 178.619 176.870 -0.615 0.000 1.083 254 L CA 1.778 56.294 54.840 -0.540 0.000 0.752 254 L CB -0.890 40.876 42.059 -0.488 0.000 0.899 254 L HN 0.186 nan 8.230 nan 0.000 0.433 255 N N -0.002 118.278 118.700 -0.699 0.000 2.091 255 N HA -0.205 4.536 4.740 0.001 0.000 0.193 255 N C 1.740 176.856 175.510 -0.657 0.000 1.021 255 N CA 1.810 54.336 53.050 -0.875 0.000 0.862 255 N CB -0.392 37.617 38.487 -0.796 0.000 1.018 255 N HN 0.541 nan 8.380 nan 0.000 0.429 256 A N 0.095 122.623 122.820 -0.486 0.000 1.935 256 A HA 0.305 4.625 4.320 0.001 0.000 0.214 256 A C 2.264 179.603 177.584 -0.408 0.000 1.178 256 A CA 1.273 53.089 52.037 -0.369 0.000 0.640 256 A CB -0.606 18.229 19.000 -0.274 0.000 0.825 256 A HN 0.282 nan 8.150 nan 0.000 0.447 257 A N 0.304 122.841 122.820 -0.471 0.000 1.933 257 A HA -0.033 4.287 4.320 0.001 0.000 0.218 257 A C 2.171 179.515 177.584 -0.399 0.000 1.175 257 A CA 1.954 53.698 52.037 -0.488 0.000 0.628 257 A CB -1.211 17.479 19.000 -0.518 0.000 0.814 257 A HN 1.124 nan 8.150 nan 0.000 0.444 258 V N -2.455 117.219 119.914 -0.401 0.000 3.078 258 V HA -0.036 4.085 4.120 0.001 0.000 0.265 258 V C 0.525 176.488 176.094 -0.218 0.000 1.122 258 V CA 1.280 63.407 62.300 -0.289 0.000 1.141 258 V CB -0.739 30.910 31.823 -0.291 0.000 0.735 258 V HN 0.401 nan 8.190 nan 0.000 0.498 259 E N 1.908 121.962 120.200 -0.243 0.000 2.392 259 E HA 0.324 4.675 4.350 0.001 0.000 0.307 259 E C 1.494 178.029 176.600 -0.108 0.000 1.505 259 E CA 0.487 56.792 56.400 -0.158 0.000 1.716 259 E CB -0.279 29.326 29.700 -0.160 0.000 1.450 259 E HN 0.828 nan 8.360 nan 0.000 0.484 260 G N 1.786 110.534 108.800 -0.086 0.000 2.153 260 G HA2 -0.323 3.638 3.960 0.001 0.000 0.252 260 G HA3 -0.323 3.638 3.960 0.001 0.000 0.252 260 G C 0.270 175.149 174.900 -0.035 0.000 0.994 260 G CA 0.184 45.268 45.100 -0.026 0.000 0.698 260 G HN 0.430 nan 8.290 nan 0.000 0.521 261 E N -0.510 119.560 120.200 -0.216 0.000 4.044 261 E HA 0.348 4.699 4.350 0.001 0.000 0.216 261 E C 1.559 177.691 176.600 -0.781 0.000 1.104 261 E CA -0.460 55.595 56.400 -0.575 0.000 1.383 261 E CB 0.244 29.537 29.700 -0.678 0.000 1.195 261 E HN 0.402 nan 8.360 nan 0.000 0.442 262 L N 0.941 121.963 121.223 -0.335 0.000 2.551 262 L HA -0.035 4.306 4.340 0.001 0.000 0.228 262 L C 2.161 179.017 176.870 -0.024 0.000 1.153 262 L CA 0.477 55.203 54.840 -0.191 0.000 0.851 262 L CB -0.444 41.615 42.059 0.001 0.000 0.959 262 L HN 0.551 nan 8.230 nan 0.000 0.451 263 W N 0.058 121.434 121.300 0.128 0.000 2.468 263 W HA -0.111 4.550 4.660 0.001 0.000 0.262 263 W C 1.596 178.246 176.519 0.219 0.000 1.241 263 W CA -0.014 57.450 57.345 0.197 0.000 1.232 263 W CB -0.901 28.630 29.460 0.118 0.000 1.124 263 W HN 0.163 nan 8.180 nan 0.000 0.597 264 R N 0.998 121.352 120.500 -0.244 0.000 2.235 264 R HA 0.029 4.370 4.340 0.001 0.000 0.213 264 R C 1.838 178.106 176.300 -0.053 0.000 1.059 264 R CA 0.638 56.667 56.100 -0.118 0.000 0.997 264 R CB -0.329 29.658 30.300 -0.521 0.000 0.884 264 R HN 0.268 nan 8.270 nan 0.000 0.462 265 L N 0.906 122.092 121.223 -0.061 0.000 2.672 265 L HA 0.254 4.594 4.340 0.001 0.000 0.236 265 L C 0.350 177.279 176.870 0.100 0.000 1.186 265 L CA 0.156 54.932 54.840 -0.107 0.000 0.977 265 L CB -0.024 41.771 42.059 -0.441 0.000 1.203 265 L HN 0.134 nan 8.230 nan 0.000 0.448 266 I N -0.351 120.286 120.570 0.112 0.000 2.752 266 I HA 0.216 4.387 4.170 0.001 0.000 0.295 266 I C -1.212 174.953 176.117 0.079 0.000 1.219 266 I CA -0.827 60.508 61.300 0.058 0.000 1.030 266 I CB 2.318 40.238 38.000 -0.133 0.000 1.259 266 I HN -0.006 nan 8.210 nan 0.000 0.423 267 D N 6.634 127.054 120.400 0.034 0.000 2.466 267 D HA 0.406 5.047 4.640 0.001 0.000 0.262 267 D C -2.311 174.084 176.300 0.158 0.000 1.177 267 D CA -1.928 52.102 54.000 0.049 0.000 1.035 267 D CB 0.298 41.084 40.800 -0.022 0.000 1.105 267 D HN 0.204 nan 8.370 nan 0.000 0.551 268 P HA -0.036 nan 4.420 nan 0.000 0.234 268 P C 0.635 178.009 177.300 0.124 0.000 1.167 268 P CA 0.861 64.068 63.100 0.179 0.000 0.763 268 P CB 0.146 31.962 31.700 0.194 0.000 0.835 269 Q N -1.641 118.233 119.800 0.123 0.000 2.319 269 Q HA 0.248 4.589 4.340 0.001 0.000 0.202 269 Q C 1.409 177.462 176.000 0.089 0.000 0.896 269 Q CA 0.646 56.514 55.803 0.108 0.000 0.942 269 Q CB -0.196 28.623 28.738 0.135 0.000 1.083 269 Q HN 0.247 nan 8.270 nan 0.000 0.510 270 G N 1.204 110.048 108.800 0.074 0.000 2.141 270 G HA2 -0.269 3.692 3.960 0.001 0.000 0.242 270 G HA3 -0.269 3.692 3.960 0.001 0.000 0.242 270 G C 0.075 175.016 174.900 0.068 0.000 0.982 270 G CA 0.228 45.359 45.100 0.052 0.000 0.662 270 G HN 0.280 nan 8.290 nan 0.000 0.527 271 K N 0.121 120.575 120.400 0.091 0.000 2.185 271 K HA 0.779 5.100 4.320 0.001 0.000 0.240 271 K C 0.763 177.420 176.600 0.095 0.000 0.983 271 K CA -0.310 56.044 56.287 0.110 0.000 0.873 271 K CB 1.502 34.099 32.500 0.163 0.000 1.118 271 K HN 0.532 nan 8.250 nan 0.000 0.441 272 A N 2.168 125.057 122.820 0.115 0.000 2.520 272 A HA 0.100 4.421 4.320 0.001 0.000 0.235 272 A C -1.571 176.005 177.584 -0.013 0.000 1.065 272 A CA -0.687 51.417 52.037 0.111 0.000 0.764 272 A CB -0.258 18.836 19.000 0.156 0.000 1.002 272 A HN 0.555 nan 8.150 nan 0.000 0.502 273 P HA 0.075 nan 4.420 nan 0.000 0.245 273 P C 0.824 177.957 177.300 -0.278 0.000 1.206 273 P CA 1.074 64.043 63.100 -0.218 0.000 0.781 273 P CB 0.283 31.832 31.700 -0.252 0.000 0.994 274 G N 0.011 108.701 108.800 -0.183 0.000 2.606 274 G HA2 0.270 4.230 3.960 0.001 0.000 0.262 274 G HA3 0.270 4.230 3.960 0.001 0.000 0.262 274 G C 1.063 175.878 174.900 -0.141 0.000 1.394 274 G CA -0.361 44.645 45.100 -0.157 0.000 1.044 274 G HN -0.164 nan 8.290 nan 0.000 0.553 275 V N 0.646 120.547 119.914 -0.022 0.000 2.594 275 V HA -0.220 3.900 4.120 0.001 0.000 0.253 275 V C 2.773 178.947 176.094 0.132 0.000 1.069 275 V CA 2.194 64.542 62.300 0.080 0.000 1.082 275 V CB -0.742 31.168 31.823 0.144 0.000 0.680 275 V HN 0.677 nan 8.190 nan 0.000 0.469 276 M N 0.865 120.517 119.600 0.086 0.000 2.143 276 M HA -0.196 4.285 4.480 0.001 0.000 0.258 276 M C 1.829 178.212 176.300 0.139 0.000 1.071 276 M CA 2.399 57.764 55.300 0.108 0.000 1.088 276 M CB -0.466 32.184 32.600 0.083 0.000 1.360 276 M HN 0.420 nan 8.290 nan 0.000 0.404 277 G N -1.692 107.169 108.800 0.101 0.000 2.712 277 G HA2 -0.138 3.823 3.960 0.001 0.000 0.212 277 G HA3 -0.138 3.823 3.960 0.001 0.000 0.212 277 G C 0.668 175.789 174.900 0.369 0.000 1.142 277 G CA 0.046 45.238 45.100 0.154 0.000 0.789 277 G HN 0.546 nan 8.290 nan 0.000 0.535 278 W N -2.197 119.170 121.300 0.112 0.000 2.893 278 W HA 0.475 5.137 4.660 0.003 0.000 0.253 278 W C -0.057 176.550 176.519 0.146 0.000 1.171 278 W CA -1.077 56.326 57.345 0.097 0.000 1.480 278 W CB 0.258 29.781 29.460 0.106 0.000 0.963 278 W HN 0.099 nan 8.180 nan 0.000 0.637 279 W N 3.595 125.057 121.300 0.270 0.000 1.851 279 W HA 0.295 4.955 4.660 -0.001 0.000 0.303 279 W C -1.849 174.740 176.519 0.117 0.000 0.969 279 W CA -2.635 54.807 57.345 0.163 0.000 1.537 279 W CB 0.100 29.657 29.460 0.161 0.000 1.682 279 W HN -0.276 nan 8.180 nan 0.000 0.367 280 P HA -0.163 nan 4.420 nan 0.000 0.218 280 P C 1.395 178.780 177.300 0.142 0.000 1.149 280 P CA 2.201 65.425 63.100 0.207 0.000 0.817 280 P CB 0.135 31.929 31.700 0.157 0.000 0.785 281 A N 0.129 123.069 122.820 0.200 0.000 2.125 281 A HA -0.120 4.201 4.320 0.001 0.000 0.219 281 A C 1.937 179.459 177.584 -0.103 0.000 1.156 281 A CA 1.391 53.471 52.037 0.072 0.000 0.671 281 A CB -0.639 18.453 19.000 0.154 0.000 0.794 281 A HN 0.075 nan 8.150 nan 0.000 0.459 282 K N -0.820 119.451 120.400 -0.215 0.000 2.413 282 K HA 0.385 4.706 4.320 0.001 0.000 0.204 282 K C -0.104 176.387 176.600 -0.182 0.000 1.041 282 K CA 0.549 56.621 56.287 -0.358 0.000 1.082 282 K CB 0.523 32.509 32.500 -0.856 0.000 0.871 282 K HN 0.324 nan 8.250 nan 0.000 0.535 283 A N 1.346 124.126 122.820 -0.068 0.000 2.256 283 A HA 0.490 4.810 4.320 0.001 0.000 0.317 283 A C -0.295 177.275 177.584 -0.024 0.000 1.318 283 A CA -0.495 51.535 52.037 -0.013 0.000 0.894 283 A CB 0.777 19.814 19.000 0.061 0.000 1.165 283 A HN -0.051 nan 8.150 nan 0.000 0.525 284 V N 4.001 123.888 119.914 -0.045 0.000 2.348 284 V HA 0.371 4.492 4.120 0.001 0.000 0.270 284 V C 0.811 177.027 176.094 0.204 0.000 1.037 284 V CA -0.048 62.252 62.300 -0.000 0.000 0.872 284 V CB 0.920 32.622 31.823 -0.203 0.000 1.002 284 V HN 1.011 nan 8.190 nan 0.000 0.464 285 T N 2.797 117.444 114.554 0.154 0.000 2.918 285 T HA 0.842 5.193 4.350 0.001 0.000 0.283 285 T C -0.624 174.205 174.700 0.215 0.000 1.001 285 T CA -0.463 61.710 62.100 0.121 0.000 1.041 285 T CB 1.563 70.433 68.868 0.004 0.000 1.028 285 T HN 0.708 nan 8.240 nan 0.000 0.511 286 F N -1.602 118.237 119.950 -0.185 0.000 2.744 286 F HA 0.624 5.151 4.527 0.001 0.000 0.311 286 F C -0.344 175.211 175.800 -0.409 0.000 1.144 286 F CA -1.440 56.409 58.000 -0.251 0.000 0.938 286 F CB 0.375 39.216 39.000 -0.265 0.000 1.292 286 F HN 0.287 nan 8.300 nan 0.000 0.444 287 V N -0.413 119.242 119.914 -0.431 0.000 2.581 287 V HA 0.251 4.372 4.120 0.001 0.000 0.240 287 V C -0.192 175.676 176.094 -0.376 0.000 1.054 287 V CA 1.295 63.153 62.300 -0.737 0.000 1.076 287 V CB -0.178 30.956 31.823 -1.147 0.000 0.748 287 V HN 0.814 nan 8.190 nan 0.000 0.474 288 D N -1.138 119.192 120.400 -0.116 0.000 2.599 288 D HA 0.371 5.012 4.640 0.001 0.000 0.252 288 D C -1.241 174.708 176.300 -0.586 0.000 1.232 288 D CA -0.288 53.579 54.000 -0.221 0.000 0.819 288 D CB 2.454 43.073 40.800 -0.302 0.000 1.401 288 D HN 0.389 nan 8.370 nan 0.000 0.429 289 N N -1.643 116.608 118.700 -0.748 0.000 3.283 289 N HA 0.160 4.901 4.740 0.001 0.000 0.338 289 N C 0.915 175.889 175.510 -0.892 0.000 1.517 289 N CA -0.410 52.075 53.050 -0.941 0.000 0.733 289 N CB 0.056 38.152 38.487 -0.652 0.000 1.797 289 N HN 0.384 nan 8.380 nan 0.000 0.637 290 H N -1.924 116.827 119.070 -0.531 0.000 2.546 290 H HA 0.137 4.694 4.556 0.001 0.000 0.277 290 H C -0.452 174.752 175.328 -0.207 0.000 1.004 290 H CA 0.906 56.842 56.048 -0.187 0.000 1.231 290 H CB -0.090 29.692 29.762 0.034 0.000 1.382 290 H HN 0.508 nan 8.280 nan 0.000 0.580 291 D N 0.932 120.852 120.400 -0.799 0.000 2.369 291 D HA -0.072 4.568 4.640 0.001 0.000 0.231 291 D C 2.233 178.421 176.300 -0.186 0.000 0.967 291 D CA 2.097 55.795 54.000 -0.502 0.000 0.905 291 D CB -0.089 40.527 40.800 -0.306 0.000 1.044 291 D HN 0.550 nan 8.370 nan 0.000 0.487 292 T N -1.300 113.156 114.554 -0.163 0.000 2.904 292 T HA 0.106 4.457 4.350 0.001 0.000 0.267 292 T C 1.331 176.033 174.700 0.003 0.000 1.059 292 T CA 1.053 63.179 62.100 0.044 0.000 1.137 292 T CB 0.031 68.944 68.868 0.075 0.000 0.879 292 T HN 0.081 nan 8.240 nan 0.000 0.467 293 G N -0.111 108.603 108.800 -0.143 0.000 3.175 293 G HA2 0.513 4.474 3.960 0.001 0.000 0.153 293 G HA3 0.513 4.474 3.960 0.001 0.000 0.153 293 G C 0.107 175.022 174.900 0.025 0.000 1.216 293 G CA 0.181 45.251 45.100 -0.049 0.000 0.943 293 G HN 0.575 nan 8.290 nan 0.000 0.611 294 S N -2.164 113.654 115.700 0.197 0.000 3.236 294 S HA -0.308 4.163 4.470 0.001 0.000 0.629 294 S C 1.773 176.518 174.600 0.242 0.000 2.873 294 S CA 3.011 61.406 58.200 0.324 0.000 3.603 294 S CB -1.622 61.803 63.200 0.375 0.000 0.287 294 S HN 1.912 nan 8.310 nan 0.000 1.458 295 T N -0.297 114.414 114.554 0.263 0.000 3.100 295 T HA 0.268 4.619 4.350 0.001 0.000 0.253 295 T C 1.556 176.324 174.700 0.114 0.000 1.118 295 T CA 1.011 63.245 62.100 0.224 0.000 1.058 295 T CB -0.108 68.941 68.868 0.301 0.000 0.953 295 T HN 0.565 nan 8.240 nan 0.000 0.515 296 Q N 1.203 120.969 119.800 -0.057 0.000 2.123 296 Q HA 0.342 4.682 4.340 0.001 0.000 0.196 296 Q C 1.554 177.521 176.000 -0.056 0.000 0.958 296 Q CA 0.543 56.230 55.803 -0.193 0.000 0.841 296 Q CB -0.268 28.161 28.738 -0.514 0.000 0.915 296 Q HN 0.657 nan 8.270 nan 0.000 0.455 297 A N 0.538 123.355 122.820 -0.006 0.000 2.687 297 A HA -0.250 4.071 4.320 0.001 0.000 0.299 297 A C 0.981 178.617 177.584 0.086 0.000 1.497 297 A CA 0.889 52.966 52.037 0.066 0.000 0.751 297 A CB -2.029 17.026 19.000 0.092 0.000 1.048 297 A HN 0.437 nan 8.150 nan 0.000 0.464 298 M N -2.885 116.772 119.600 0.095 0.000 2.319 298 M HA 0.019 4.500 4.480 0.001 0.000 0.265 298 M C 0.940 177.416 176.300 0.294 0.000 1.068 298 M CA 1.535 56.923 55.300 0.146 0.000 1.118 298 M CB 0.138 32.842 32.600 0.172 0.000 1.395 298 M HN 0.757 nan 8.290 nan 0.000 0.435 299 W N 1.607 122.965 121.300 0.098 0.000 0.969 299 W HA 0.311 4.971 4.660 0.001 0.000 0.317 299 W C -2.947 173.595 176.519 0.039 0.000 0.875 299 W CA -2.562 54.838 57.345 0.091 0.000 1.411 299 W CB 0.456 30.033 29.460 0.195 0.000 1.457 299 W HN -0.182 nan 8.180 nan 0.000 0.491 300 P HA 0.057 nan 4.420 nan 0.000 0.271 300 P C -0.124 177.190 177.300 0.023 0.000 1.216 300 P CA 0.143 63.309 63.100 0.110 0.000 0.776 300 P CB 0.937 32.733 31.700 0.159 0.000 0.881 301 F N 4.464 124.342 119.950 -0.120 0.000 2.518 301 F HA 0.214 4.742 4.527 0.001 0.000 0.359 301 F C -1.636 174.127 175.800 -0.062 0.000 1.118 301 F CA -1.696 56.191 58.000 -0.189 0.000 1.287 301 F CB -0.232 38.623 39.000 -0.242 0.000 1.132 301 F HN 0.248 nan 8.300 nan 0.000 0.587 302 P HA -0.056 nan 4.420 nan 0.000 0.260 302 P C 0.253 177.661 177.300 0.180 0.000 1.185 302 P CA 0.549 63.588 63.100 -0.101 0.000 0.763 302 P CB 0.578 32.116 31.700 -0.271 0.000 0.776 303 S N 2.355 118.203 115.700 0.247 0.000 2.399 303 S HA -0.184 4.287 4.470 0.001 0.000 0.231 303 S C 1.272 176.128 174.600 0.426 0.000 1.022 303 S CA 1.366 59.825 58.200 0.432 0.000 0.983 303 S CB -0.636 62.767 63.200 0.339 0.000 0.803 303 S HN 0.550 nan 8.310 nan 0.000 0.480 304 D N 1.027 121.581 120.400 0.255 0.000 2.349 304 D HA 0.009 4.650 4.640 0.001 0.000 0.224 304 D C 0.875 177.305 176.300 0.216 0.000 1.029 304 D CA 0.306 54.441 54.000 0.225 0.000 0.879 304 D CB -0.167 40.713 40.800 0.134 0.000 0.906 304 D HN 0.511 nan 8.370 nan 0.000 0.528 305 K N 0.231 120.771 120.400 0.234 0.000 2.536 305 K HA 0.179 4.499 4.320 0.001 0.000 0.203 305 K C 1.343 178.080 176.600 0.230 0.000 1.063 305 K CA -0.142 56.266 56.287 0.202 0.000 1.063 305 K CB 1.594 34.175 32.500 0.135 0.000 0.843 305 K HN -0.125 nan 8.250 nan 0.000 0.521 306 V N 1.297 121.308 119.914 0.163 0.000 2.392 306 V HA -0.268 3.853 4.120 0.001 0.000 0.249 306 V C 2.166 178.000 176.094 -0.434 0.000 1.059 306 V CA 1.622 63.772 62.300 -0.250 0.000 1.051 306 V CB -0.267 31.390 31.823 -0.276 0.000 0.658 306 V HN 0.434 nan 8.190 nan 0.000 0.455 307 M N -0.887 118.470 119.600 -0.406 0.000 2.296 307 M HA -0.161 4.320 4.480 0.001 0.000 0.265 307 M C 2.147 178.183 176.300 -0.441 0.000 1.064 307 M CA 1.435 56.421 55.300 -0.524 0.000 1.109 307 M CB -1.101 31.153 32.600 -0.575 0.000 1.396 307 M HN 0.470 nan 8.290 nan 0.000 0.430 308 Q N -0.778 118.899 119.800 -0.206 0.000 2.119 308 Q HA -0.072 4.269 4.340 0.001 0.000 0.201 308 Q C 2.157 178.020 176.000 -0.229 0.000 0.972 308 Q CA 1.398 57.128 55.803 -0.121 0.000 0.847 308 Q CB -0.379 28.376 28.738 0.029 0.000 0.903 308 Q HN 0.644 nan 8.270 nan 0.000 0.433 309 G N -0.125 108.413 108.800 -0.436 0.000 2.418 309 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 309 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 309 G C 0.877 175.382 174.900 -0.658 0.000 1.158 309 G CA 0.663 45.303 45.100 -0.766 0.000 0.771 309 G HN 0.276 nan 8.290 nan 0.000 0.545 310 Y N 1.139 121.156 120.300 -0.471 0.000 2.263 310 Y HA 0.168 4.719 4.550 0.001 0.000 0.292 310 Y C 3.077 178.799 175.900 -0.296 0.000 1.130 310 Y CA 0.424 58.309 58.100 -0.358 0.000 1.179 310 Y CB -0.434 37.798 38.460 -0.380 0.000 0.998 310 Y HN 0.256 nan 8.280 nan 0.000 0.532 311 A N -0.756 121.904 122.820 -0.266 0.000 1.940 311 A HA -0.260 4.061 4.320 0.001 0.000 0.219 311 A C 2.055 179.630 177.584 -0.015 0.000 1.176 311 A CA 1.751 53.668 52.037 -0.200 0.000 0.631 311 A CB -1.222 17.614 19.000 -0.272 0.000 0.814 311 A HN 0.574 nan 8.150 nan 0.000 0.446 312 Y N 1.099 121.269 120.300 -0.216 0.000 2.092 312 Y HA -0.158 4.393 4.550 0.002 0.000 0.282 312 Y C 2.190 177.906 175.900 -0.307 0.000 1.126 312 Y CA 2.083 59.975 58.100 -0.347 0.000 1.111 312 Y CB -0.327 37.856 38.460 -0.462 0.000 0.987 312 Y HN 0.384 nan 8.280 nan 0.000 0.489 313 I N -1.473 119.018 120.570 -0.131 0.000 2.394 313 I HA -0.176 3.995 4.170 0.001 0.000 0.251 313 I C 1.701 177.798 176.117 -0.033 0.000 1.136 313 I CA 1.510 62.730 61.300 -0.133 0.000 1.425 313 I CB -0.614 37.330 38.000 -0.093 0.000 1.079 313 I HN 0.225 nan 8.210 nan 0.000 0.425 314 L N 1.430 122.667 121.223 0.024 0.000 2.395 314 L HA -0.031 4.310 4.340 0.001 0.000 0.218 314 L C 2.454 179.373 176.870 0.082 0.000 1.130 314 L CA 1.452 56.335 54.840 0.071 0.000 0.826 314 L CB -0.689 41.423 42.059 0.089 0.000 0.941 314 L HN 0.511 nan 8.230 nan 0.000 0.451 315 T N -5.646 108.969 114.554 0.102 0.000 3.022 315 T HA 0.095 4.445 4.350 0.001 0.000 0.250 315 T C 0.688 175.464 174.700 0.127 0.000 1.060 315 T CA -0.159 62.027 62.100 0.143 0.000 1.013 315 T CB -0.021 68.970 68.868 0.206 0.000 0.982 315 T HN 0.112 nan 8.240 nan 0.000 0.508 316 H N 1.852 120.845 119.070 -0.128 0.000 2.523 316 H HA 0.577 5.134 4.556 0.002 0.000 0.345 316 H C -2.417 172.853 175.328 -0.096 0.000 1.261 316 H CA -1.905 54.042 56.048 -0.168 0.000 1.343 316 H CB 0.401 29.908 29.762 -0.425 0.000 1.650 316 H HN 0.056 nan 8.280 nan 0.000 0.591 317 P HA 0.254 nan 4.420 nan 0.000 0.274 317 P C -0.203 177.119 177.300 0.038 0.000 1.260 317 P CA 0.491 63.605 63.100 0.023 0.000 0.793 317 P CB 0.394 32.110 31.700 0.027 0.000 1.048 318 G N -0.795 108.031 108.800 0.044 0.000 2.712 318 G HA2 -0.140 3.821 3.960 0.001 0.000 0.683 318 G HA3 -0.140 3.821 3.960 0.001 0.000 0.683 318 G C -1.089 173.820 174.900 0.014 0.000 1.320 318 G CA -0.781 44.340 45.100 0.034 0.000 0.847 318 G HN 0.467 nan 8.290 nan 0.000 0.553 319 I N 2.882 123.451 120.570 -0.002 0.000 2.328 319 I HA 0.345 4.516 4.170 0.001 0.000 0.287 319 I C -1.787 174.341 176.117 0.018 0.000 1.012 319 I CA -2.066 59.223 61.300 -0.019 0.000 1.195 319 I CB 2.175 40.135 38.000 -0.067 0.000 1.350 319 I HN 0.328 nan 8.210 nan 0.000 0.464 320 P HA 0.075 nan 4.420 nan 0.000 0.278 320 P C -0.942 176.435 177.300 0.128 0.000 1.238 320 P CA -0.428 62.721 63.100 0.082 0.000 0.794 320 P CB 1.665 33.412 31.700 0.078 0.000 0.955 321 C N 5.125 124.541 119.300 0.192 0.000 2.346 321 C HA 0.543 5.004 4.460 0.001 0.000 0.326 321 C C 0.079 175.216 174.990 0.246 0.000 1.224 321 C CA -0.735 58.426 59.018 0.239 0.000 1.408 321 C CB -1.235 26.699 27.740 0.324 0.000 2.089 321 C HN 0.466 nan 8.230 nan 0.000 0.456 322 I N 5.812 126.492 120.570 0.183 0.000 2.428 322 I HA 0.269 4.440 4.170 0.001 0.000 0.289 322 I C -0.059 175.972 176.117 -0.143 0.000 1.019 322 I CA -0.144 61.226 61.300 0.117 0.000 1.351 322 I CB 0.741 38.728 38.000 -0.023 0.000 1.412 322 I HN 0.546 nan 8.210 nan 0.000 0.513 323 F N 6.657 126.498 119.950 -0.181 0.000 2.404 323 F HA 0.154 4.682 4.527 0.001 0.000 0.345 323 F C 0.785 176.293 175.800 -0.486 0.000 1.110 323 F CA -0.710 57.055 58.000 -0.392 0.000 1.130 323 F CB 0.531 39.304 39.000 -0.378 0.000 1.129 323 F HN 0.426 nan 8.300 nan 0.000 0.500 324 Y N 3.498 123.119 120.300 -1.131 0.000 2.062 324 Y HA -0.389 4.161 4.550 0.001 0.000 0.273 324 Y C 1.875 177.544 175.900 -0.386 0.000 1.206 324 Y CA 2.641 60.365 58.100 -0.627 0.000 1.125 324 Y CB -0.202 38.060 38.460 -0.331 0.000 0.951 324 Y HN 0.657 nan 8.280 nan 0.000 0.501 325 D N -1.370 118.593 120.400 -0.729 0.000 2.144 325 D HA -0.175 4.466 4.640 0.001 0.000 0.199 325 D C 1.940 178.166 176.300 -0.124 0.000 0.984 325 D CA 2.093 55.980 54.000 -0.187 0.000 0.834 325 D CB -0.653 40.114 40.800 -0.056 0.000 0.955 325 D HN 0.649 nan 8.370 nan 0.000 0.465 326 H N -1.361 117.512 119.070 -0.329 0.000 2.387 326 H HA -0.056 4.500 4.556 0.001 0.000 0.299 326 H C 1.736 176.994 175.328 -0.116 0.000 1.090 326 H CA 0.685 56.538 56.048 -0.326 0.000 1.332 326 H CB -0.030 29.648 29.762 -0.141 0.000 1.386 326 H HN 0.088 nan 8.280 nan 0.000 0.516 327 F N 0.016 119.835 119.950 -0.217 0.000 2.187 327 F HA -0.090 4.439 4.527 0.002 0.000 0.295 327 F C 1.289 176.840 175.800 -0.416 0.000 1.091 327 F CA 1.114 58.913 58.000 -0.335 0.000 1.308 327 F CB 0.020 38.807 39.000 -0.354 0.000 1.030 327 F HN -0.021 nan 8.300 nan 0.000 0.487 328 F N -0.403 119.460 119.950 -0.145 0.000 2.622 328 F HA 0.182 4.710 4.527 0.001 0.000 0.288 328 F C 1.864 177.617 175.800 -0.078 0.000 1.120 328 F CA 0.611 58.487 58.000 -0.205 0.000 1.423 328 F CB -0.596 38.200 39.000 -0.340 0.000 1.127 328 F HN -0.070 nan 8.300 nan 0.000 0.588 329 N N -2.020 116.803 118.700 0.205 0.000 2.414 329 N HA -0.060 4.681 4.740 0.001 0.000 0.177 329 N C 0.913 176.536 175.510 0.188 0.000 1.062 329 N CA 0.193 53.388 53.050 0.240 0.000 0.890 329 N CB 0.018 38.717 38.487 0.353 0.000 1.070 329 N HN 0.103 nan 8.380 nan 0.000 0.454 330 W N 0.612 121.803 121.300 -0.182 0.000 3.139 330 W HA 0.336 4.997 4.660 0.002 0.000 0.260 330 W C 1.394 177.542 176.519 -0.619 0.000 1.312 330 W CA 0.400 57.491 57.345 -0.424 0.000 1.606 330 W CB -0.147 28.931 29.460 -0.638 0.000 1.118 330 W HN 0.094 nan 8.180 nan 0.000 0.675 331 G N -1.005 107.679 108.800 -0.192 0.000 2.175 331 G HA2 -0.314 3.647 3.960 0.001 0.000 0.244 331 G HA3 -0.314 3.647 3.960 0.001 0.000 0.244 331 G C 0.523 175.414 174.900 -0.015 0.000 0.982 331 G CA 0.137 45.156 45.100 -0.135 0.000 0.641 331 G HN 0.128 nan 8.290 nan 0.000 0.527 332 F N 1.164 121.103 119.950 -0.018 0.000 2.773 332 F HA 0.308 4.836 4.527 0.001 0.000 0.304 332 F C 2.126 177.777 175.800 -0.248 0.000 1.129 332 F CA 0.139 58.084 58.000 -0.092 0.000 1.378 332 F CB -0.082 38.870 39.000 -0.080 0.000 1.095 332 F HN 0.337 nan 8.300 nan 0.000 0.565 333 K N 0.909 121.142 120.400 -0.279 0.000 2.015 333 K HA -0.241 4.080 4.320 0.001 0.000 0.216 333 K C 1.363 177.755 176.600 -0.346 0.000 1.052 333 K CA 2.346 58.204 56.287 -0.716 0.000 0.937 333 K CB -0.132 31.840 32.500 -0.880 0.000 0.719 333 K HN 0.072 nan 8.250 nan 0.000 0.446 334 D N 0.345 120.641 120.400 -0.172 0.000 2.144 334 D HA -0.139 4.502 4.640 0.001 0.000 0.199 334 D C 2.116 178.401 176.300 -0.024 0.000 0.984 334 D CA 1.135 55.090 54.000 -0.076 0.000 0.834 334 D CB -0.124 40.648 40.800 -0.047 0.000 0.955 334 D HN 0.398 nan 8.370 nan 0.000 0.465 335 Q N -0.123 119.675 119.800 -0.003 0.000 2.079 335 Q HA -0.018 4.323 4.340 0.001 0.000 0.200 335 Q C 2.406 178.396 176.000 -0.016 0.000 0.974 335 Q CA 0.643 56.457 55.803 0.018 0.000 0.840 335 Q CB 0.095 28.857 28.738 0.040 0.000 0.898 335 Q HN 0.326 nan 8.270 nan 0.000 0.430 336 I N 0.378 120.921 120.570 -0.044 0.000 2.252 336 I HA -0.244 3.927 4.170 0.001 0.000 0.245 336 I C 2.353 178.506 176.117 0.060 0.000 1.102 336 I CA 0.841 62.111 61.300 -0.049 0.000 1.385 336 I CB -0.314 37.650 38.000 -0.060 0.000 1.064 336 I HN 0.160 nan 8.210 nan 0.000 0.414 337 A N 0.748 123.642 122.820 0.124 0.000 1.933 337 A HA -0.162 4.159 4.320 0.001 0.000 0.218 337 A C 2.536 180.161 177.584 0.069 0.000 1.175 337 A CA 1.781 53.897 52.037 0.132 0.000 0.628 337 A CB -0.770 18.310 19.000 0.133 0.000 0.814 337 A HN 0.429 nan 8.150 nan 0.000 0.444 338 A N -0.257 122.590 122.820 0.046 0.000 1.902 338 A HA -0.054 4.267 4.320 0.001 0.000 0.217 338 A C 2.157 179.773 177.584 0.054 0.000 1.181 338 A CA 1.529 53.591 52.037 0.041 0.000 0.623 338 A CB -0.582 18.438 19.000 0.033 0.000 0.818 338 A HN 0.476 nan 8.150 nan 0.000 0.443 339 L N -0.586 120.668 121.223 0.051 0.000 2.093 339 L HA -0.141 4.200 4.340 0.001 0.000 0.208 339 L C 2.461 179.376 176.870 0.075 0.000 1.085 339 L CA 0.934 55.809 54.840 0.058 0.000 0.755 339 L CB -0.446 41.625 42.059 0.020 0.000 0.904 339 L HN 0.245 nan 8.230 nan 0.000 0.435 340 V N -0.079 119.882 119.914 0.079 0.000 2.515 340 V HA -0.241 3.880 4.120 0.001 0.000 0.250 340 V C 2.721 178.870 176.094 0.093 0.000 1.058 340 V CA 1.606 63.973 62.300 0.113 0.000 1.064 340 V CB -0.886 31.011 31.823 0.123 0.000 0.675 340 V HN 0.465 nan 8.190 nan 0.000 0.461 341 A N 0.046 122.901 122.820 0.058 0.000 1.933 341 A HA -0.165 4.156 4.320 0.001 0.000 0.218 341 A C 2.189 179.792 177.584 0.032 0.000 1.175 341 A CA 1.788 53.840 52.037 0.026 0.000 0.628 341 A CB -0.511 18.502 19.000 0.022 0.000 0.814 341 A HN 0.502 nan 8.150 nan 0.000 0.444 342 I N -1.086 119.518 120.570 0.057 0.000 2.226 342 I HA -0.255 3.916 4.170 0.001 0.000 0.245 342 I C 2.708 178.872 176.117 0.077 0.000 1.100 342 I CA 1.616 62.958 61.300 0.070 0.000 1.374 342 I CB -0.283 37.772 38.000 0.091 0.000 1.057 342 I HN 0.374 nan 8.210 nan 0.000 0.413 343 R N 1.282 121.839 120.500 0.095 0.000 2.080 343 R HA -0.248 4.093 4.340 0.001 0.000 0.236 343 R C 2.368 178.730 176.300 0.104 0.000 1.137 343 R CA 1.956 58.127 56.100 0.119 0.000 0.943 343 R CB -0.167 30.230 30.300 0.162 0.000 0.846 343 R HN 0.199 nan 8.270 nan 0.000 0.431 344 K N 0.253 120.679 120.400 0.044 0.000 2.057 344 K HA -0.199 4.122 4.320 0.001 0.000 0.206 344 K C 2.288 178.855 176.600 -0.055 0.000 1.050 344 K CA 1.561 57.781 56.287 -0.112 0.000 0.935 344 K CB -0.129 32.147 32.500 -0.373 0.000 0.715 344 K HN 0.071 nan 8.250 nan 0.000 0.439 345 R N 0.560 121.046 120.500 -0.024 0.000 2.117 345 R HA -0.102 4.239 4.340 0.001 0.000 0.243 345 R C 1.094 177.400 176.300 0.011 0.000 1.143 345 R CA 1.845 57.941 56.100 -0.007 0.000 0.968 345 R CB -0.064 30.241 30.300 0.009 0.000 0.863 345 R HN 0.247 nan 8.270 nan 0.000 0.444 346 N N -0.539 118.181 118.700 0.032 0.000 2.270 346 N HA 0.059 4.800 4.740 0.001 0.000 0.198 346 N C 0.222 175.758 175.510 0.045 0.000 1.117 346 N CA 0.854 53.930 53.050 0.042 0.000 0.845 346 N CB 1.249 39.775 38.487 0.066 0.000 0.980 346 N HN 0.476 nan 8.380 nan 0.000 0.486 347 G N 1.694 110.520 108.800 0.043 0.000 2.225 347 G HA2 -0.288 3.673 3.960 0.001 0.000 0.267 347 G HA3 -0.288 3.673 3.960 0.001 0.000 0.267 347 G C 0.135 175.079 174.900 0.073 0.000 1.024 347 G CA -0.045 45.087 45.100 0.053 0.000 0.784 347 G HN 0.344 nan 8.290 nan 0.000 0.507 348 I N 1.412 122.034 120.570 0.087 0.000 2.588 348 I HA 0.446 4.617 4.170 0.001 0.000 0.283 348 I C 1.237 177.413 176.117 0.098 0.000 1.119 348 I CA 0.863 62.212 61.300 0.082 0.000 1.419 348 I CB 0.992 39.039 38.000 0.078 0.000 1.394 348 I HN 0.400 nan 8.210 nan 0.000 0.562 349 T N 1.768 116.363 114.554 0.068 0.000 2.716 349 T HA 0.544 4.895 4.350 0.001 0.000 0.286 349 T C 0.810 175.534 174.700 0.040 0.000 1.052 349 T CA -0.218 61.916 62.100 0.057 0.000 1.024 349 T CB 1.408 70.310 68.868 0.057 0.000 1.349 349 T HN 0.481 nan 8.240 nan 0.000 0.525 350 A N 0.578 123.416 122.820 0.029 0.000 2.024 350 A HA 0.044 4.365 4.320 0.001 0.000 0.220 350 A C 2.065 179.682 177.584 0.054 0.000 1.164 350 A CA 2.113 54.170 52.037 0.032 0.000 0.643 350 A CB -1.497 17.514 19.000 0.019 0.000 0.806 350 A HN 1.219 nan 8.150 nan 0.000 0.451 351 T N -2.857 111.732 114.554 0.057 0.000 3.186 351 T HA 0.333 4.684 4.350 0.001 0.000 0.257 351 T C 0.494 175.224 174.700 0.049 0.000 1.029 351 T CA 0.254 62.394 62.100 0.068 0.000 0.916 351 T CB -0.226 68.687 68.868 0.076 0.000 1.041 351 T HN 0.117 nan 8.240 nan 0.000 0.562 352 S N 2.102 117.824 115.700 0.037 0.000 2.566 352 S HA 0.514 4.984 4.470 0.001 0.000 0.280 352 S C 0.781 175.388 174.600 0.011 0.000 1.343 352 S CA -0.451 57.763 58.200 0.023 0.000 1.036 352 S CB 0.237 63.445 63.200 0.014 0.000 0.866 352 S HN 0.809 nan 8.310 nan 0.000 0.526 353 A N 1.931 124.755 122.820 0.007 0.000 2.401 353 A HA 0.548 4.869 4.320 0.001 0.000 0.259 353 A C -0.526 177.040 177.584 -0.031 0.000 1.103 353 A CA -0.371 51.667 52.037 0.001 0.000 0.789 353 A CB 0.041 19.047 19.000 0.010 0.000 1.035 353 A HN 0.627 nan 8.150 nan 0.000 0.491 354 L N 2.134 123.336 121.223 -0.035 0.000 2.325 354 L HA 0.570 4.911 4.340 0.001 0.000 0.281 354 L C -0.206 176.641 176.870 -0.038 0.000 1.004 354 L CA -0.205 54.588 54.840 -0.079 0.000 0.823 354 L CB 1.418 43.425 42.059 -0.085 0.000 1.236 354 L HN 0.674 nan 8.230 nan 0.000 0.415 355 K N 6.230 126.595 120.400 -0.058 0.000 2.425 355 K HA 0.512 4.833 4.320 0.001 0.000 0.259 355 K C -1.203 175.360 176.600 -0.062 0.000 0.978 355 K CA -0.525 55.739 56.287 -0.038 0.000 0.883 355 K CB 0.871 33.349 32.500 -0.037 0.000 1.110 355 K HN 0.700 nan 8.250 nan 0.000 0.436 356 I N 6.354 126.912 120.570 -0.020 0.000 2.371 356 I HA 0.046 4.217 4.170 0.001 0.000 0.290 356 I C 1.007 177.103 176.117 -0.035 0.000 1.028 356 I CA -0.256 61.017 61.300 -0.046 0.000 1.345 356 I CB 1.053 39.094 38.000 0.069 0.000 1.407 356 I HN 0.644 nan 8.210 nan 0.000 0.501 357 L N 5.928 127.075 121.223 -0.127 0.000 2.408 357 L HA 0.342 4.683 4.340 0.001 0.000 0.215 357 L C 0.473 177.291 176.870 -0.087 0.000 1.081 357 L CA 0.505 55.277 54.840 -0.113 0.000 0.840 357 L CB 0.181 42.122 42.059 -0.197 0.000 1.002 357 L HN 0.602 nan 8.230 nan 0.000 0.468 358 M N 0.260 119.804 119.600 -0.092 0.000 2.414 358 M HA 0.275 4.756 4.480 0.001 0.000 0.287 358 M C -1.841 174.482 176.300 0.038 0.000 1.181 358 M CA -0.482 54.765 55.300 -0.088 0.000 0.933 358 M CB 1.935 34.473 32.600 -0.104 0.000 1.732 358 M HN 0.095 nan 8.290 nan 0.000 0.486 359 H N 1.588 120.716 119.070 0.095 0.000 2.600 359 H HA 0.505 5.062 4.556 0.002 0.000 0.224 359 H C -1.569 173.903 175.328 0.239 0.000 1.413 359 H CA -0.656 55.530 56.048 0.230 0.000 1.401 359 H CB 0.122 30.052 29.762 0.281 0.000 1.772 359 H HN 0.687 nan 8.280 nan 0.000 0.528 360 E N 0.229 120.541 120.200 0.186 0.000 2.264 360 E HA 0.342 4.693 4.350 0.001 0.000 0.260 360 E C 0.958 177.712 176.600 0.256 0.000 0.961 360 E CA -0.878 55.633 56.400 0.185 0.000 0.834 360 E CB 1.720 31.462 29.700 0.069 0.000 1.230 360 E HN 0.464 nan 8.360 nan 0.000 0.412 361 G N 1.341 110.329 108.800 0.313 0.000 2.513 361 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 361 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 361 G C 0.804 175.785 174.900 0.136 0.000 1.160 361 G CA 1.626 46.905 45.100 0.299 0.000 0.767 361 G HN 0.675 nan 8.290 nan 0.000 0.571 362 D N -0.425 120.047 120.400 0.120 0.000 2.462 362 D HA 0.504 5.145 4.640 0.001 0.000 0.221 362 D C 0.365 176.726 176.300 0.102 0.000 1.173 362 D CA 0.226 54.281 54.000 0.091 0.000 0.831 362 D CB 0.177 41.026 40.800 0.082 0.000 1.001 362 D HN 0.357 nan 8.370 nan 0.000 0.499 363 A N 0.359 123.254 122.820 0.124 0.000 2.509 363 A HA 0.470 4.791 4.320 0.001 0.000 0.282 363 A C -2.116 175.583 177.584 0.191 0.000 1.054 363 A CA -0.932 51.186 52.037 0.135 0.000 0.820 363 A CB 0.663 19.713 19.000 0.084 0.000 1.333 363 A HN 0.219 nan 8.150 nan 0.000 0.409 364 Y N 2.712 123.066 120.300 0.090 0.000 2.341 364 Y HA 0.674 5.225 4.550 0.001 0.000 0.338 364 Y C -1.224 174.755 175.900 0.132 0.000 0.965 364 Y CA -0.703 57.471 58.100 0.122 0.000 1.108 364 Y CB 1.730 40.262 38.460 0.120 0.000 1.180 364 Y HN 0.531 nan 8.280 nan 0.000 0.458 365 V N 5.547 125.220 119.914 -0.403 0.000 2.638 365 V HA 0.921 5.042 4.120 0.001 0.000 0.306 365 V C -0.742 175.038 176.094 -0.524 0.000 1.052 365 V CA -0.436 61.672 62.300 -0.320 0.000 0.885 365 V CB 1.313 33.002 31.823 -0.223 0.000 0.999 365 V HN 0.973 nan 8.190 nan 0.000 0.424 366 A N 3.393 126.002 122.820 -0.351 0.000 2.539 366 A HA 0.881 5.201 4.320 0.001 0.000 0.296 366 A C -1.038 176.431 177.584 -0.191 0.000 1.073 366 A CA -0.633 51.237 52.037 -0.278 0.000 0.700 366 A CB 1.994 20.891 19.000 -0.173 0.000 1.296 366 A HN 0.822 nan 8.150 nan 0.000 0.405 367 E N 0.988 121.074 120.200 -0.190 0.000 2.176 367 E HA 0.599 4.950 4.350 0.001 0.000 0.267 367 E C -1.687 174.848 176.600 -0.108 0.000 0.893 367 E CA -0.506 55.798 56.400 -0.161 0.000 0.761 367 E CB 1.007 30.601 29.700 -0.177 0.000 1.133 367 E HN 0.476 nan 8.360 nan 0.000 0.409 368 I N 4.221 124.756 120.570 -0.059 0.000 2.378 368 I HA 0.194 4.364 4.170 0.001 0.000 0.291 368 I C -0.197 175.934 176.117 0.025 0.000 0.992 368 I CA -0.339 60.929 61.300 -0.053 0.000 1.154 368 I CB 1.728 39.674 38.000 -0.089 0.000 1.315 368 I HN 0.607 nan 8.210 nan 0.000 0.448 369 D N 4.939 125.349 120.400 0.017 0.000 2.882 369 D HA -0.213 4.428 4.640 0.001 0.000 0.229 369 D C 1.375 177.715 176.300 0.066 0.000 1.167 369 D CA 1.724 55.747 54.000 0.038 0.000 0.759 369 D CB -1.014 39.810 40.800 0.040 0.000 1.088 369 D HN 1.155 nan 8.370 nan 0.000 0.425 370 G N -0.535 108.320 108.800 0.093 0.000 2.187 370 G HA2 -0.435 3.526 3.960 0.001 0.000 0.261 370 G HA3 -0.435 3.526 3.960 0.001 0.000 0.261 370 G C 1.049 176.084 174.900 0.225 0.000 1.000 370 G CA 1.268 46.462 45.100 0.157 0.000 0.718 370 G HN 0.534 nan 8.290 nan 0.000 0.519 371 K N -1.678 118.856 120.400 0.225 0.000 2.474 371 K HA 0.442 4.763 4.320 0.001 0.000 0.202 371 K C 0.299 177.117 176.600 0.364 0.000 1.248 371 K CA 0.412 56.810 56.287 0.186 0.000 0.946 371 K CB 1.516 34.072 32.500 0.092 0.000 1.102 371 K HN 0.226 nan 8.250 nan 0.000 0.541 372 V N 1.785 121.922 119.914 0.372 0.000 2.709 372 V HA 0.367 4.488 4.120 0.001 0.000 0.308 372 V C -0.912 175.297 176.094 0.191 0.000 1.062 372 V CA -0.931 61.576 62.300 0.345 0.000 0.901 372 V CB 2.271 34.212 31.823 0.197 0.000 1.003 372 V HN -0.214 nan 8.190 nan 0.000 0.425 373 V N 4.711 124.710 119.914 0.143 0.000 2.604 373 V HA 0.683 4.804 4.120 0.001 0.000 0.305 373 V C -0.553 175.703 176.094 0.270 0.000 1.043 373 V CA -0.647 61.614 62.300 -0.064 0.000 0.888 373 V CB 2.159 33.642 31.823 -0.566 0.000 0.995 373 V HN 0.628 nan 8.190 nan 0.000 0.429 374 V N 4.824 124.875 119.914 0.228 0.000 2.789 374 V HA 0.720 4.841 4.120 0.001 0.000 0.311 374 V C -0.890 175.416 176.094 0.354 0.000 1.073 374 V CA -0.553 61.971 62.300 0.373 0.000 0.921 374 V CB 1.924 33.950 31.823 0.338 0.000 1.009 374 V HN 0.884 nan 8.190 nan 0.000 0.426 375 K N 6.972 127.648 120.400 0.460 0.000 2.378 375 K HA 0.610 4.931 4.320 0.001 0.000 0.252 375 K C -1.256 175.556 176.600 0.353 0.000 0.931 375 K CA -0.508 56.000 56.287 0.367 0.000 0.794 375 K CB 1.871 34.622 32.500 0.418 0.000 1.181 375 K HN 0.860 nan 8.250 nan 0.000 0.425 376 I N -0.973 119.800 120.570 0.338 0.000 3.002 376 I HA 0.885 5.056 4.170 0.001 0.000 0.310 376 I C -0.040 176.196 176.117 0.199 0.000 1.087 376 I CA -0.742 60.715 61.300 0.262 0.000 1.017 376 I CB 2.250 40.373 38.000 0.205 0.000 1.226 376 I HN 0.772 nan 8.210 nan 0.000 0.443 377 G N 2.207 111.095 108.800 0.145 0.000 2.406 377 G HA2 -0.014 3.947 3.960 0.001 0.000 0.680 377 G HA3 -0.014 3.947 3.960 0.001 0.000 0.680 377 G C -0.027 174.936 174.900 0.105 0.000 1.338 377 G CA -0.175 44.991 45.100 0.109 0.000 0.941 377 G HN 1.252 nan 8.290 nan 0.000 0.633 378 S N -0.721 115.033 115.700 0.089 0.000 2.558 378 S HA 0.141 4.612 4.470 0.001 0.000 0.217 378 S C 1.112 175.778 174.600 0.109 0.000 0.975 378 S CA 0.810 59.066 58.200 0.093 0.000 0.912 378 S CB 0.122 63.369 63.200 0.077 0.000 0.776 378 S HN 0.818 nan 8.310 nan 0.000 0.526 379 R N 0.360 120.923 120.500 0.105 0.000 2.538 379 R HA 0.026 4.367 4.340 0.001 0.000 0.282 379 R C 0.929 177.308 176.300 0.132 0.000 1.009 379 R CA -0.118 56.051 56.100 0.114 0.000 1.063 379 R CB 0.086 30.440 30.300 0.090 0.000 0.945 379 R HN 0.398 nan 8.270 nan 0.000 0.414 380 Y N 2.717 123.044 120.300 0.045 0.000 2.153 380 Y HA -0.099 4.452 4.550 0.002 0.000 0.289 380 Y C 0.307 176.238 175.900 0.052 0.000 1.127 380 Y CA 1.671 59.796 58.100 0.041 0.000 1.131 380 Y CB 0.157 38.634 38.460 0.028 0.000 0.995 380 Y HN 0.642 nan 8.280 nan 0.000 0.505 381 D N -0.130 120.258 120.400 -0.020 0.000 2.349 381 D HA 0.319 4.960 4.640 0.001 0.000 0.232 381 D C -0.216 176.069 176.300 -0.026 0.000 1.071 381 D CA -0.158 53.793 54.000 -0.081 0.000 0.832 381 D CB 1.339 42.172 40.800 0.054 0.000 1.086 381 D HN 0.075 nan 8.370 nan 0.000 0.504 382 V N 1.938 121.828 119.914 -0.040 0.000 2.991 382 V HA 0.481 4.602 4.120 0.001 0.000 0.355 382 V C 1.526 177.560 176.094 -0.100 0.000 1.384 382 V CA 0.192 62.462 62.300 -0.051 0.000 1.171 382 V CB 0.469 32.266 31.823 -0.043 0.000 1.190 382 V HN 0.485 nan 8.190 nan 0.000 0.540 383 G N 1.407 110.168 108.800 -0.066 0.000 2.442 383 G HA2 -0.164 3.797 3.960 0.001 0.000 0.219 383 G HA3 -0.164 3.797 3.960 0.001 0.000 0.219 383 G C 1.521 176.355 174.900 -0.110 0.000 1.141 383 G CA 1.235 46.290 45.100 -0.075 0.000 0.763 383 G HN 0.952 nan 8.290 nan 0.000 0.554 384 A N -0.299 122.471 122.820 -0.084 0.000 2.121 384 A HA 0.209 4.530 4.320 0.001 0.000 0.218 384 A C 2.290 179.801 177.584 -0.121 0.000 1.154 384 A CA 1.430 53.418 52.037 -0.082 0.000 0.679 384 A CB -0.255 18.712 19.000 -0.054 0.000 0.795 384 A HN 0.465 nan 8.150 nan 0.000 0.458 385 V N 0.344 120.159 119.914 -0.166 0.000 3.649 385 V HA 0.157 4.277 4.120 0.001 0.000 0.275 385 V C 0.082 175.993 176.094 -0.305 0.000 1.281 385 V CA -0.043 62.137 62.300 -0.200 0.000 1.143 385 V CB -0.436 31.276 31.823 -0.184 0.000 0.892 385 V HN 0.358 nan 8.190 nan 0.000 0.441 386 I N 2.884 123.223 120.570 -0.385 0.000 2.471 386 I HA 0.308 4.479 4.170 0.001 0.000 0.286 386 I C -1.852 174.070 176.117 -0.324 0.000 1.079 386 I CA -2.379 58.581 61.300 -0.567 0.000 1.398 386 I CB 0.242 37.777 38.000 -0.775 0.000 1.403 386 I HN 0.170 nan 8.210 nan 0.000 0.530 387 P HA 0.194 nan 4.420 nan 0.000 0.272 387 P C -0.353 177.031 177.300 0.140 0.000 1.230 387 P CA -0.430 62.648 63.100 -0.036 0.000 0.788 387 P CB 0.585 32.310 31.700 0.042 0.000 0.949 388 A N 1.167 124.053 122.820 0.110 0.000 2.483 388 A HA 0.449 4.770 4.320 0.001 0.000 0.238 388 A C 1.433 179.091 177.584 0.123 0.000 1.070 388 A CA 0.674 52.770 52.037 0.098 0.000 0.770 388 A CB -1.243 17.784 19.000 0.045 0.000 1.008 388 A HN 0.884 nan 8.150 nan 0.000 0.497 389 G N -0.167 108.672 108.800 0.064 0.000 2.195 389 G HA2 -0.211 3.750 3.960 0.001 0.000 0.246 389 G HA3 -0.211 3.750 3.960 0.001 0.000 0.246 389 G C -0.017 174.808 174.900 -0.125 0.000 0.984 389 G CA 0.268 45.339 45.100 -0.049 0.000 0.633 389 G HN 0.653 nan 8.290 nan 0.000 0.525 390 F N 0.689 120.660 119.950 0.034 0.000 2.394 390 F HA 0.631 5.158 4.527 0.001 0.000 0.340 390 F C 0.671 176.598 175.800 0.211 0.000 1.105 390 F CA -0.640 57.423 58.000 0.105 0.000 1.124 390 F CB 1.912 40.933 39.000 0.035 0.000 1.145 390 F HN -0.005 nan 8.300 nan 0.000 0.505 391 V N 1.768 121.911 119.914 0.381 0.000 2.628 391 V HA 0.352 4.473 4.120 0.001 0.000 0.306 391 V C -0.120 176.136 176.094 0.271 0.000 1.045 391 V CA -1.143 61.330 62.300 0.289 0.000 0.905 391 V CB 1.984 33.884 31.823 0.129 0.000 0.997 391 V HN 0.842 nan 8.190 nan 0.000 0.436 392 T N 1.367 115.968 114.554 0.077 0.000 2.940 392 T HA 0.378 4.728 4.350 0.001 0.000 0.309 392 T C 0.299 174.922 174.700 -0.129 0.000 1.056 392 T CA 0.198 62.127 62.100 -0.286 0.000 1.137 392 T CB 1.355 69.996 68.868 -0.380 0.000 0.976 392 T HN 0.725 nan 8.240 nan 0.000 0.547 393 S N 1.079 116.680 115.700 -0.164 0.000 4.094 393 S HA 0.741 5.212 4.470 0.001 0.000 0.236 393 S C 0.340 174.928 174.600 -0.019 0.000 1.056 393 S CA -0.231 57.950 58.200 -0.033 0.000 1.564 393 S CB 0.076 63.299 63.200 0.038 0.000 1.097 393 S HN 1.291 nan 8.310 nan 0.000 0.734 394 A N 0.630 123.461 122.820 0.017 0.000 2.520 394 A HA 0.501 4.822 4.320 0.001 0.000 0.235 394 A C -0.182 177.400 177.584 -0.004 0.000 1.065 394 A CA 0.871 52.919 52.037 0.019 0.000 0.764 394 A CB -0.864 18.190 19.000 0.090 0.000 1.002 394 A HN 1.056 nan 8.150 nan 0.000 0.502 395 H N -1.777 117.141 119.070 -0.253 0.000 3.014 395 H HA 0.779 5.336 4.556 0.001 0.000 0.337 395 H C -0.151 174.674 175.328 -0.838 0.000 1.320 395 H CA -0.461 55.207 56.048 -0.633 0.000 1.128 395 H CB 0.817 30.290 29.762 -0.481 0.000 1.862 395 H HN 1.154 nan 8.280 nan 0.000 0.536 396 G N -0.108 107.917 108.800 -1.292 0.000 2.588 396 G HA2 0.177 4.137 3.960 0.001 0.000 0.281 396 G HA3 0.177 4.137 3.960 0.001 0.000 0.281 396 G C -1.358 173.306 174.900 -0.393 0.000 1.223 396 G CA -1.194 43.452 45.100 -0.755 0.000 0.871 396 G HN 0.630 nan 8.290 nan 0.000 0.492 397 N N 2.051 120.721 118.700 -0.050 0.000 2.416 397 N HA 0.282 5.023 4.740 0.001 0.000 0.271 397 N C -0.638 174.956 175.510 0.139 0.000 1.245 397 N CA 0.293 53.383 53.050 0.067 0.000 0.940 397 N CB 0.644 39.206 38.487 0.124 0.000 1.175 397 N HN 0.456 nan 8.380 nan 0.000 0.483 398 D N 0.549 121.000 120.400 0.084 0.000 2.837 398 D HA -0.238 4.403 4.640 0.001 0.000 0.230 398 D C -0.805 175.623 176.300 0.213 0.000 1.152 398 D CA 1.149 55.224 54.000 0.125 0.000 0.736 398 D CB -1.688 39.188 40.800 0.126 0.000 1.084 398 D HN 0.710 nan 8.370 nan 0.000 0.429 399 Y N -2.576 117.755 120.300 0.051 0.000 2.581 399 Y HA 0.753 5.304 4.550 0.002 0.000 0.337 399 Y C -1.240 174.681 175.900 0.034 0.000 1.108 399 Y CA -0.956 57.179 58.100 0.058 0.000 1.033 399 Y CB 1.178 39.661 38.460 0.039 0.000 1.318 399 Y HN 0.079 nan 8.280 nan 0.000 0.459 400 A N 2.070 124.958 122.820 0.113 0.000 2.574 400 A HA 0.839 5.160 4.320 0.001 0.000 0.297 400 A C -2.104 175.438 177.584 -0.070 0.000 1.062 400 A CA -0.754 51.180 52.037 -0.171 0.000 0.686 400 A CB 1.615 20.317 19.000 -0.496 0.000 1.285 400 A HN 0.952 nan 8.150 nan 0.000 0.403 401 V N 0.885 120.666 119.914 -0.221 0.000 2.914 401 V HA 0.680 4.801 4.120 0.001 0.000 0.314 401 V C -0.913 175.098 176.094 -0.138 0.000 1.084 401 V CA -0.571 61.755 62.300 0.042 0.000 0.963 401 V CB 1.990 33.905 31.823 0.153 0.000 1.025 401 V HN 0.876 nan 8.190 nan 0.000 0.432 402 W N 0.972 122.350 121.300 0.130 0.000 2.936 402 W HA 0.646 5.307 4.660 0.001 0.000 0.338 402 W C -0.535 176.177 176.519 0.320 0.000 1.121 402 W CA -0.532 56.933 57.345 0.199 0.000 1.209 402 W CB 2.412 31.996 29.460 0.207 0.000 1.420 402 W HN 0.535 nan 8.180 nan 0.000 0.516 403 E N 1.594 122.092 120.200 0.497 0.000 2.288 403 E HA 0.421 4.772 4.350 0.001 0.000 0.268 403 E C -0.676 175.963 176.600 0.064 0.000 0.885 403 E CA -0.864 55.727 56.400 0.318 0.000 0.767 403 E CB 3.845 33.640 29.700 0.159 0.000 1.220 403 E HN 0.218 nan 8.360 nan 0.000 0.427 404 K N 0.000 120.239 120.400 -0.268 0.000 2.780 404 K HA 0.000 4.321 4.320 0.001 0.000 0.191 404 K CA 0.000 55.934 56.287 -0.588 0.000 0.838 404 K CB 0.000 31.619 32.500 -1.469 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543