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 1p6w_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 0.000 175.371 175.328 0.072 0.000 0.993 1 H CA 0.000 56.077 56.048 0.049 0.000 1.023 1 H CB 0.000 29.787 29.762 0.041 0.000 1.292 2 Q N 4.576 124.134 119.800 -0.402 0.000 2.280 2 Q HA 0.625 4.966 4.340 0.002 0.000 0.259 2 Q C -2.009 173.833 176.000 -0.263 0.000 0.964 2 Q CA -0.822 54.823 55.803 -0.263 0.000 0.844 2 Q CB 2.226 30.902 28.738 -0.103 0.000 1.334 2 Q HN 0.455 nan 8.270 nan 0.000 0.423 3 V N 4.568 124.380 119.914 -0.170 0.000 2.567 3 V HA 0.370 4.491 4.120 0.002 0.000 0.298 3 V C -0.819 175.338 176.094 0.106 0.000 1.047 3 V CA -0.676 61.602 62.300 -0.035 0.000 0.880 3 V CB 1.570 33.374 31.823 -0.031 0.000 1.009 3 V HN 0.703 nan 8.190 nan 0.000 0.429 4 L N 4.154 125.461 121.223 0.139 0.000 2.439 4 L HA 0.618 4.959 4.340 0.002 0.000 0.259 4 L C -0.592 176.485 176.870 0.344 0.000 1.129 4 L CA 0.058 55.046 54.840 0.246 0.000 0.803 4 L CB 0.940 43.125 42.059 0.208 0.000 1.161 4 L HN 0.621 nan 8.230 nan 0.000 0.462 5 F N 1.071 121.164 119.950 0.238 0.000 2.653 5 F HA 0.315 4.842 4.527 0.001 0.000 0.327 5 F C -0.311 175.686 175.800 0.328 0.000 1.195 5 F CA -0.628 57.497 58.000 0.207 0.000 0.993 5 F CB 1.176 40.226 39.000 0.083 0.000 1.259 5 F HN 0.494 nan 8.300 nan 0.000 0.478 6 Q N 4.169 123.986 119.800 0.029 0.000 2.307 6 Q HA 0.365 4.706 4.340 0.002 0.000 0.261 6 Q C 0.520 176.529 176.000 0.014 0.000 1.051 6 Q CA 0.061 55.884 55.803 0.032 0.000 0.911 6 Q CB 1.124 29.734 28.738 -0.212 0.000 1.227 6 Q HN 0.964 nan 8.270 nan 0.000 0.418 7 G N 5.074 114.146 108.800 0.452 0.000 3.639 7 G HA2 0.371 4.332 3.960 0.002 0.000 0.279 7 G HA3 0.371 4.332 3.960 0.002 0.000 0.279 7 G C -0.750 174.561 174.900 0.686 0.000 1.312 7 G CA -0.080 45.467 45.100 0.745 0.000 1.355 7 G HN 0.627 nan 8.290 nan 0.000 0.595 8 F N -1.676 118.233 119.950 -0.068 0.000 2.878 8 F HA 0.530 5.057 4.527 0.001 0.000 0.322 8 F C -1.447 174.118 175.800 -0.392 0.000 1.154 8 F CA -1.977 55.727 58.000 -0.492 0.000 0.896 8 F CB 0.470 39.067 39.000 -0.670 0.000 1.313 8 F HN 0.120 nan 8.300 nan 0.000 0.451 9 N N -0.912 117.526 118.700 -0.436 0.000 3.102 9 N HA 0.226 4.967 4.740 0.002 0.000 0.299 9 N C -0.441 175.187 175.510 0.196 0.000 1.482 9 N CA -0.892 52.106 53.050 -0.087 0.000 0.785 9 N CB 0.765 39.259 38.487 0.012 0.000 1.680 9 N HN 0.958 nan 8.380 nan 0.000 0.594 10 W N -0.172 121.216 121.300 0.147 0.000 2.525 10 W HA -0.008 4.653 4.660 0.001 0.000 0.259 10 W C -0.076 176.572 176.519 0.214 0.000 1.253 10 W CA 0.897 58.389 57.345 0.245 0.000 1.262 10 W CB 0.371 29.972 29.460 0.235 0.000 1.122 10 W HN 0.553 nan 8.180 nan 0.000 0.607 11 E N -0.771 119.477 120.200 0.081 0.000 2.481 11 E HA 0.001 4.352 4.350 0.002 0.000 0.198 11 E C 1.884 178.261 176.600 -0.371 0.000 1.027 11 E CA 0.181 56.483 56.400 -0.163 0.000 0.900 11 E CB 0.149 29.812 29.700 -0.062 0.000 0.993 11 E HN 0.050 nan 8.360 nan 0.000 0.482 12 S N 1.521 116.982 115.700 -0.398 0.000 2.383 12 S HA -0.147 4.324 4.470 0.002 0.000 0.229 12 S C 1.609 176.035 174.600 -0.290 0.000 1.030 12 S CA 1.292 59.065 58.200 -0.712 0.000 1.002 12 S CB -0.434 61.873 63.200 -1.488 0.000 0.829 12 S HN 0.598 nan 8.310 nan 0.000 0.467 13 W N 2.149 123.232 121.300 -0.361 0.000 2.387 13 W HA -0.014 4.647 4.660 0.001 0.000 0.272 13 W C 0.944 177.290 176.519 -0.289 0.000 1.224 13 W CA 0.733 57.727 57.345 -0.584 0.000 1.210 13 W CB -0.671 28.288 29.460 -0.835 0.000 1.125 13 W HN 0.272 nan 8.180 nan 0.000 0.572 14 K N 0.774 120.535 120.400 -1.065 0.000 2.432 14 K HA -0.104 4.217 4.320 0.002 0.000 0.196 14 K C 0.914 177.300 176.600 -0.357 0.000 1.038 14 K CA 0.206 55.926 56.287 -0.945 0.000 0.986 14 K CB -0.223 31.637 32.500 -1.066 0.000 0.782 14 K HN -0.091 nan 8.250 nan 0.000 0.485 15 Q N 2.077 121.794 119.800 -0.138 0.000 2.320 15 Q HA -0.078 4.263 4.340 0.002 0.000 0.311 15 Q C -0.379 175.613 176.000 -0.013 0.000 1.083 15 Q CA 0.379 56.205 55.803 0.039 0.000 1.001 15 Q CB 0.468 29.392 28.738 0.310 0.000 1.074 15 Q HN 0.043 nan 8.270 nan 0.000 0.379 16 S N 3.538 119.221 115.700 -0.029 0.000 2.525 16 S HA 0.398 4.869 4.470 0.002 0.000 0.285 16 S C 1.038 175.626 174.600 -0.020 0.000 1.283 16 S CA 0.730 58.911 58.200 -0.031 0.000 1.072 16 S CB -0.281 62.900 63.200 -0.032 0.000 0.867 16 S HN 1.278 nan 8.310 nan 0.000 0.492 17 G N 2.896 111.688 108.800 -0.013 0.000 2.179 17 G HA2 0.076 4.037 3.960 0.002 0.000 0.260 17 G HA3 0.076 4.037 3.960 0.002 0.000 0.260 17 G C 0.994 175.897 174.900 0.003 0.000 0.977 17 G CA 0.149 45.245 45.100 -0.007 0.000 0.641 17 G HN 2.218 nan 8.290 nan 0.000 0.533 18 G N -2.053 106.754 108.800 0.012 0.000 3.067 18 G HA2 0.036 3.997 3.960 0.002 0.000 0.686 18 G HA3 0.036 3.997 3.960 0.002 0.000 0.686 18 G C 0.494 175.423 174.900 0.048 0.000 1.119 18 G CA 0.472 45.589 45.100 0.029 0.000 0.790 18 G HN 1.173 nan 8.290 nan 0.000 0.605 19 W N 2.873 124.108 121.300 -0.108 0.000 2.355 19 W HA -0.161 4.500 4.660 0.001 0.000 0.309 19 W C 1.860 178.389 176.519 0.016 0.000 1.206 19 W CA 2.301 59.605 57.345 -0.067 0.000 1.284 19 W CB -0.179 29.273 29.460 -0.014 0.000 1.145 19 W HN 0.706 nan 8.180 nan 0.000 0.502 20 Y N 1.266 121.635 120.300 0.116 0.000 2.165 20 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 20 Y C 2.473 178.300 175.900 -0.121 0.000 1.155 20 Y CA 1.533 59.622 58.100 -0.019 0.000 1.164 20 Y CB -1.677 36.819 38.460 0.060 0.000 0.978 20 Y HN 0.023 nan 8.280 nan 0.000 0.513 21 N N -0.463 118.280 118.700 0.072 0.000 2.120 21 N HA -0.182 4.559 4.740 0.002 0.000 0.188 21 N C 2.012 177.456 175.510 -0.109 0.000 1.024 21 N CA 1.272 54.316 53.050 -0.010 0.000 0.852 21 N CB -0.460 38.028 38.487 0.001 0.000 1.003 21 N HN 0.289 nan 8.380 nan 0.000 0.424 22 M N 0.427 119.907 119.600 -0.200 0.000 2.117 22 M HA -0.051 4.430 4.480 0.002 0.000 0.262 22 M C 1.549 177.629 176.300 -0.367 0.000 1.065 22 M CA 1.211 56.331 55.300 -0.301 0.000 1.114 22 M CB -0.382 31.966 32.600 -0.421 0.000 1.361 22 M HN 0.034 nan 8.290 nan 0.000 0.408 23 M N 0.079 119.398 119.600 -0.468 0.000 2.346 23 M HA -0.209 4.272 4.480 0.002 0.000 0.263 23 M C 1.901 178.094 176.300 -0.179 0.000 1.064 23 M CA 1.139 56.231 55.300 -0.347 0.000 1.083 23 M CB -1.068 31.370 32.600 -0.270 0.000 1.399 23 M HN 0.313 nan 8.290 nan 0.000 0.435 24 M N -0.836 118.679 119.600 -0.141 0.000 2.202 24 M HA -0.097 4.384 4.480 0.002 0.000 0.262 24 M C 2.067 178.307 176.300 -0.101 0.000 1.063 24 M CA 1.501 56.741 55.300 -0.099 0.000 1.097 24 M CB -1.857 30.697 32.600 -0.077 0.000 1.382 24 M HN 0.332 nan 8.290 nan 0.000 0.413 25 G N -0.439 108.282 108.800 -0.131 0.000 2.848 25 G HA2 -0.089 3.872 3.960 0.002 0.000 0.208 25 G HA3 -0.089 3.872 3.960 0.002 0.000 0.208 25 G C 1.666 176.480 174.900 -0.143 0.000 1.152 25 G CA 0.243 45.270 45.100 -0.122 0.000 0.789 25 G HN 0.312 nan 8.290 nan 0.000 0.531 26 K N -0.061 120.239 120.400 -0.167 0.000 2.391 26 K HA 0.201 4.522 4.320 0.002 0.000 0.197 26 K C 2.303 178.899 176.600 -0.006 0.000 1.087 26 K CA -0.018 56.166 56.287 -0.171 0.000 1.012 26 K CB 0.227 32.525 32.500 -0.337 0.000 0.925 26 K HN 0.182 nan 8.250 nan 0.000 0.547 27 V N 2.617 122.506 119.914 -0.041 0.000 2.250 27 V HA -0.312 3.809 4.120 0.002 0.000 0.250 27 V C 1.655 177.735 176.094 -0.022 0.000 1.060 27 V CA 2.276 64.552 62.300 -0.040 0.000 1.030 27 V CB -0.436 31.354 31.823 -0.054 0.000 0.643 27 V HN 0.237 nan 8.190 nan 0.000 0.445 28 D N -0.191 120.208 120.400 -0.002 0.000 2.104 28 D HA -0.169 4.472 4.640 0.002 0.000 0.194 28 D C 1.969 178.297 176.300 0.046 0.000 0.994 28 D CA 1.521 55.529 54.000 0.013 0.000 0.830 28 D CB -0.470 40.339 40.800 0.015 0.000 0.959 28 D HN 0.435 nan 8.370 nan 0.000 0.452 29 D N 0.033 120.506 120.400 0.122 0.000 2.117 29 D HA -0.076 4.565 4.640 0.002 0.000 0.197 29 D C 2.317 178.678 176.300 0.102 0.000 0.987 29 D CA 0.380 54.513 54.000 0.221 0.000 0.829 29 D CB -0.242 40.856 40.800 0.496 0.000 0.961 29 D HN 0.268 nan 8.370 nan 0.000 0.460 30 I N 1.087 121.636 120.570 -0.036 0.000 2.179 30 I HA -0.271 3.900 4.170 0.002 0.000 0.242 30 I C 2.483 178.444 176.117 -0.260 0.000 1.088 30 I CA 1.145 62.196 61.300 -0.415 0.000 1.357 30 I CB -0.224 37.463 38.000 -0.522 0.000 1.051 30 I HN -0.071 nan 8.210 nan 0.000 0.409 31 A N 0.706 123.452 122.820 -0.123 0.000 1.873 31 A HA -0.117 4.204 4.320 0.002 0.000 0.215 31 A C 2.502 180.066 177.584 -0.033 0.000 1.186 31 A CA 1.725 53.721 52.037 -0.068 0.000 0.616 31 A CB -0.869 18.107 19.000 -0.040 0.000 0.823 31 A HN 0.425 nan 8.150 nan 0.000 0.442 32 A N -0.476 122.338 122.820 -0.009 0.000 2.125 32 A HA 0.269 4.590 4.320 0.002 0.000 0.219 32 A C 2.124 179.725 177.584 0.027 0.000 1.156 32 A CA 1.562 53.609 52.037 0.017 0.000 0.671 32 A CB -0.653 18.370 19.000 0.039 0.000 0.794 32 A HN 1.055 nan 8.150 nan 0.000 0.459 33 A N -1.656 121.166 122.820 0.004 0.000 2.238 33 A HA 0.417 4.738 4.320 0.002 0.000 0.208 33 A C 1.717 179.309 177.584 0.013 0.000 1.177 33 A CA 1.087 53.132 52.037 0.014 0.000 0.804 33 A CB -0.927 18.006 19.000 -0.112 0.000 0.823 33 A HN 1.805 nan 8.150 nan 0.000 0.482 34 G N -1.408 107.410 108.800 0.030 0.000 2.143 34 G HA2 -0.200 3.761 3.960 0.002 0.000 0.249 34 G HA3 -0.200 3.761 3.960 0.002 0.000 0.249 34 G C 0.199 175.214 174.900 0.191 0.000 0.981 34 G CA 0.137 45.317 45.100 0.135 0.000 0.665 34 G HN 0.713 nan 8.290 nan 0.000 0.528 35 V N 1.236 121.170 119.914 0.033 0.000 2.637 35 V HA 0.457 4.578 4.120 0.002 0.000 0.296 35 V C 1.769 177.887 176.094 0.039 0.000 1.046 35 V CA 1.230 63.543 62.300 0.021 0.000 1.066 35 V CB 1.376 33.144 31.823 -0.092 0.000 0.968 35 V HN 0.744 nan 8.190 nan 0.000 0.483 36 T N 0.379 114.975 114.554 0.069 0.000 2.971 36 T HA 0.228 4.579 4.350 0.002 0.000 0.252 36 T C 0.265 174.868 174.700 -0.162 0.000 1.022 36 T CA 0.153 62.255 62.100 0.004 0.000 0.980 36 T CB 0.051 68.959 68.868 0.067 0.000 1.044 36 T HN 0.680 nan 8.240 nan 0.000 0.501 37 H N -0.139 118.971 119.070 0.066 0.000 2.856 37 H HA 0.685 5.242 4.556 0.001 0.000 0.355 37 H C -1.511 173.944 175.328 0.211 0.000 1.079 37 H CA -0.713 55.403 56.048 0.115 0.000 1.240 37 H CB 2.110 31.928 29.762 0.093 0.000 1.701 37 H HN 0.022 nan 8.280 nan 0.000 0.527 38 V N 2.945 123.058 119.914 0.331 0.000 2.357 38 V HA 0.081 4.202 4.120 0.002 0.000 0.284 38 V C -0.841 175.564 176.094 0.518 0.000 1.018 38 V CA -0.864 61.689 62.300 0.422 0.000 0.841 38 V CB 0.982 32.986 31.823 0.302 0.000 0.991 38 V HN 0.762 nan 8.190 nan 0.000 0.437 39 W N 7.922 129.457 121.300 0.392 0.000 2.388 39 W HA 0.590 5.251 4.660 0.003 0.000 0.308 39 W C -1.097 175.699 176.519 0.461 0.000 1.263 39 W CA -1.143 56.437 57.345 0.392 0.000 1.286 39 W CB 0.229 29.928 29.460 0.397 0.000 1.294 39 W HN 0.410 nan 8.180 nan 0.000 0.493 40 L N 9.507 131.079 121.223 0.582 0.000 2.344 40 L HA 0.512 4.853 4.340 0.002 0.000 0.272 40 L C -1.371 175.350 176.870 -0.249 0.000 1.035 40 L CA -2.337 52.604 54.840 0.169 0.000 0.807 40 L CB 1.629 43.861 42.059 0.288 0.000 1.237 40 L HN 0.285 nan 8.230 nan 0.000 0.442 41 P HA 0.136 nan 4.420 nan 0.000 0.272 41 P C -2.663 174.299 177.300 -0.564 0.000 1.240 41 P CA -1.548 60.751 63.100 -1.336 0.000 0.791 41 P CB -0.432 29.947 31.700 -2.202 0.000 0.978 42 P HA 0.003 nan 4.420 nan 0.000 0.260 42 P C -1.560 175.695 177.300 -0.075 0.000 1.185 42 P CA -0.419 62.532 63.100 -0.249 0.000 0.763 42 P CB -0.460 30.985 31.700 -0.424 0.000 0.776 43 P HA -0.007 nan 4.420 nan 0.000 0.235 43 P C -0.180 177.281 177.300 0.267 0.000 1.177 43 P CA 0.649 63.896 63.100 0.246 0.000 0.785 43 P CB 0.553 32.440 31.700 0.311 0.000 0.885 44 S N 0.257 116.079 115.700 0.204 0.000 2.645 44 S HA 0.124 4.595 4.470 0.002 0.000 0.266 44 S C 0.422 175.074 174.600 0.086 0.000 1.258 44 S CA -0.527 57.780 58.200 0.179 0.000 0.990 44 S CB -0.041 63.230 63.200 0.119 0.000 0.967 44 S HN 0.312 nan 8.310 nan 0.000 0.556 45 H N 0.896 119.980 119.070 0.023 0.000 3.064 45 H HA 0.153 4.710 4.556 0.002 0.000 0.329 45 H C -0.433 174.851 175.328 -0.074 0.000 1.020 45 H CA 0.751 56.783 56.048 -0.028 0.000 1.402 45 H CB 0.287 30.026 29.762 -0.039 0.000 1.379 45 H HN 0.455 nan 8.280 nan 0.000 0.594 46 S N 3.451 118.690 115.700 -0.768 0.000 2.540 46 S HA 0.256 4.727 4.470 0.002 0.000 0.275 46 S C 0.809 175.052 174.600 -0.595 0.000 1.123 46 S CA -0.561 57.248 58.200 -0.651 0.000 0.907 46 S CB 1.603 64.601 63.200 -0.337 0.000 1.081 46 S HN 0.474 nan 8.310 nan 0.000 0.476 47 V N 3.192 122.853 119.914 -0.421 0.000 2.407 47 V HA -0.016 4.105 4.120 0.002 0.000 0.248 47 V C 1.306 177.270 176.094 -0.216 0.000 1.055 47 V CA 1.884 64.039 62.300 -0.241 0.000 1.049 47 V CB -0.711 31.024 31.823 -0.146 0.000 0.662 47 V HN 0.907 nan 8.190 nan 0.000 0.455 48 S N -0.097 115.480 115.700 -0.205 0.000 2.554 48 S HA 0.258 4.729 4.470 0.002 0.000 0.278 48 S C 0.815 175.174 174.600 -0.401 0.000 1.242 48 S CA -0.649 57.414 58.200 -0.228 0.000 1.051 48 S CB 1.027 64.184 63.200 -0.071 0.000 0.986 48 S HN 0.347 nan 8.310 nan 0.000 0.502 49 N N 2.325 120.629 118.700 -0.660 0.000 2.149 49 N HA -0.142 4.599 4.740 0.002 0.000 0.188 49 N C 1.011 175.934 175.510 -0.978 0.000 1.019 49 N CA 1.528 53.946 53.050 -1.053 0.000 0.857 49 N CB -0.367 36.836 38.487 -2.140 0.000 0.997 49 N HN 0.759 nan 8.380 nan 0.000 0.426 50 E N -0.438 119.293 120.200 -0.781 0.000 2.418 50 E HA 0.104 4.455 4.350 0.002 0.000 0.197 50 E C 1.319 177.837 176.600 -0.136 0.000 1.026 50 E CA 0.627 56.775 56.400 -0.420 0.000 0.862 50 E CB -0.273 29.105 29.700 -0.537 0.000 0.799 50 E HN 0.443 nan 8.360 nan 0.000 0.518 51 G N -0.267 108.399 108.800 -0.224 0.000 2.175 51 G HA2 -0.336 3.625 3.960 0.002 0.000 0.244 51 G HA3 -0.336 3.625 3.960 0.002 0.000 0.244 51 G C 0.446 175.160 174.900 -0.311 0.000 0.982 51 G CA 0.135 45.091 45.100 -0.240 0.000 0.641 51 G HN 0.338 nan 8.290 nan 0.000 0.527 52 Y N 0.327 120.665 120.300 0.063 0.000 2.477 52 Y HA 0.556 5.107 4.550 0.001 0.000 0.303 52 Y C 1.888 177.824 175.900 0.060 0.000 1.202 52 Y CA 0.677 58.843 58.100 0.110 0.000 1.282 52 Y CB 0.303 38.918 38.460 0.259 0.000 1.071 52 Y HN 0.294 nan 8.280 nan 0.000 0.510 53 M N 1.868 121.500 119.600 0.052 0.000 2.952 53 M HA 0.234 4.715 4.480 0.002 0.000 0.259 53 M C -2.725 173.503 176.300 -0.120 0.000 1.306 53 M CA -1.648 53.670 55.300 0.032 0.000 0.626 53 M CB 1.162 33.802 32.600 0.067 0.000 1.423 53 M HN -0.190 nan 8.290 nan 0.000 0.459 54 P HA 0.079 nan 4.420 nan 0.000 0.267 54 P C -0.051 177.134 177.300 -0.192 0.000 1.200 54 P CA 0.620 63.581 63.100 -0.232 0.000 0.772 54 P CB 1.732 33.288 31.700 -0.240 0.000 0.855 55 G N 2.985 111.691 108.800 -0.158 0.000 2.465 55 G HA2 0.091 4.052 3.960 0.002 0.000 0.178 55 G HA3 0.091 4.052 3.960 0.002 0.000 0.178 55 G C -0.007 174.893 174.900 0.001 0.000 1.591 55 G CA -0.370 44.744 45.100 0.023 0.000 0.689 55 G HN 0.382 nan 8.290 nan 0.000 0.708 56 R N 2.138 122.772 120.500 0.223 0.000 2.612 56 R HA 0.320 4.661 4.340 0.002 0.000 0.273 56 R C 1.193 177.444 176.300 -0.081 0.000 1.376 56 R CA -0.295 55.785 56.100 -0.034 0.000 1.171 56 R CB 0.437 30.670 30.300 -0.112 0.000 1.151 56 R HN 0.291 nan 8.270 nan 0.000 0.560 57 L N 1.215 122.226 121.223 -0.353 0.000 2.129 57 L HA -0.254 4.087 4.340 0.002 0.000 0.212 57 L C 1.219 177.967 176.870 -0.203 0.000 1.087 57 L CA 1.711 56.206 54.840 -0.574 0.000 0.757 57 L CB -0.356 40.749 42.059 -1.590 0.000 0.896 57 L HN 0.601 nan 8.230 nan 0.000 0.434 58 Y N -1.157 119.054 120.300 -0.149 0.000 2.523 58 Y HA -0.020 4.531 4.550 0.001 0.000 0.279 58 Y C 1.136 177.058 175.900 0.036 0.000 1.139 58 Y CA -0.067 57.955 58.100 -0.129 0.000 1.296 58 Y CB -0.054 38.166 38.460 -0.401 0.000 1.045 58 Y HN 0.047 nan 8.280 nan 0.000 0.538 59 D N 0.907 121.418 120.400 0.184 0.000 2.508 59 D HA 0.046 4.687 4.640 0.002 0.000 0.224 59 D C 1.061 177.505 176.300 0.241 0.000 1.171 59 D CA 0.244 54.348 54.000 0.172 0.000 1.006 59 D CB -0.066 40.778 40.800 0.074 0.000 1.073 59 D HN 0.115 nan 8.370 nan 0.000 0.513 60 I N 1.420 122.182 120.570 0.319 0.000 2.500 60 I HA -0.132 4.039 4.170 0.002 0.000 0.252 60 I C 1.431 177.705 176.117 0.262 0.000 1.142 60 I CA 0.516 62.016 61.300 0.333 0.000 1.451 60 I CB -0.511 37.730 38.000 0.401 0.000 1.093 60 I HN 0.232 nan 8.210 nan 0.000 0.430 61 D N 1.560 122.091 120.400 0.219 0.000 2.309 61 D HA -0.077 4.564 4.640 0.002 0.000 0.212 61 D C 2.001 178.385 176.300 0.140 0.000 0.968 61 D CA 1.033 55.134 54.000 0.169 0.000 0.882 61 D CB 0.172 41.053 40.800 0.135 0.000 0.918 61 D HN 0.314 nan 8.370 nan 0.000 0.503 62 A N 0.191 123.097 122.820 0.144 0.000 2.218 62 A HA 0.047 4.368 4.320 0.002 0.000 0.209 62 A C 1.350 179.000 177.584 0.111 0.000 1.168 62 A CA -0.057 52.052 52.037 0.121 0.000 0.804 62 A CB 0.047 19.126 19.000 0.132 0.000 0.834 62 A HN 0.107 nan 8.150 nan 0.000 0.482 63 S N 0.072 115.851 115.700 0.133 0.000 2.568 63 S HA 0.131 4.602 4.470 0.002 0.000 0.282 63 S C 1.068 175.667 174.600 -0.001 0.000 1.338 63 S CA -0.358 57.897 58.200 0.091 0.000 1.045 63 S CB 0.435 63.768 63.200 0.223 0.000 0.873 63 S HN 0.357 nan 8.310 nan 0.000 0.516 64 K N 3.334 123.637 120.400 -0.162 0.000 2.432 64 K HA -0.012 4.309 4.320 0.002 0.000 0.196 64 K C 1.038 177.478 176.600 -0.268 0.000 1.038 64 K CA 1.036 57.198 56.287 -0.208 0.000 0.986 64 K CB -0.318 32.007 32.500 -0.293 0.000 0.782 64 K HN 0.723 nan 8.250 nan 0.000 0.485 65 Y N 0.546 120.755 120.300 -0.152 0.000 2.475 65 Y HA 0.142 4.693 4.550 0.002 0.000 0.289 65 Y C 1.416 176.947 175.900 -0.616 0.000 1.121 65 Y CA 0.604 58.440 58.100 -0.439 0.000 1.257 65 Y CB 0.449 38.482 38.460 -0.712 0.000 1.026 65 Y HN 0.150 nan 8.280 nan 0.000 0.555 66 G N -0.280 108.466 108.800 -0.091 0.000 2.353 66 G HA2 0.087 4.048 3.960 0.002 0.000 0.308 66 G HA3 0.087 4.048 3.960 0.002 0.000 0.308 66 G C -1.474 173.613 174.900 0.311 0.000 1.418 66 G CA -0.862 44.316 45.100 0.130 0.000 0.966 66 G HN 0.221 nan 8.290 nan 0.000 0.638 67 N N -0.319 118.541 118.700 0.266 0.000 2.418 67 N HA 0.671 5.412 4.740 0.002 0.000 0.283 67 N C 1.724 177.375 175.510 0.235 0.000 1.267 67 N CA 0.468 53.657 53.050 0.232 0.000 0.975 67 N CB 0.569 39.150 38.487 0.156 0.000 1.167 67 N HN 1.298 nan 8.380 nan 0.000 0.581 68 A N -0.453 122.480 122.820 0.188 0.000 1.908 68 A HA -0.057 4.264 4.320 0.002 0.000 0.218 68 A C 2.172 179.785 177.584 0.049 0.000 1.181 68 A CA 2.405 54.520 52.037 0.130 0.000 0.627 68 A CB -1.636 17.462 19.000 0.164 0.000 0.818 68 A HN 0.857 nan 8.150 nan 0.000 0.445 69 A N -0.061 122.797 122.820 0.064 0.000 1.877 69 A HA -0.202 4.119 4.320 0.002 0.000 0.216 69 A C 1.915 179.504 177.584 0.008 0.000 1.186 69 A CA 1.722 53.775 52.037 0.026 0.000 0.620 69 A CB -0.607 18.417 19.000 0.040 0.000 0.822 69 A HN 0.659 nan 8.150 nan 0.000 0.443 70 E N -0.735 119.504 120.200 0.065 0.000 2.106 70 E HA -0.165 4.186 4.350 0.002 0.000 0.192 70 E C 1.924 178.509 176.600 -0.025 0.000 0.984 70 E CA 1.111 57.561 56.400 0.083 0.000 0.806 70 E CB -0.263 29.565 29.700 0.213 0.000 0.750 70 E HN 0.501 nan 8.360 nan 0.000 0.458 71 L N 1.740 122.882 121.223 -0.135 0.000 2.056 71 L HA -0.133 4.208 4.340 0.002 0.000 0.207 71 L C 1.799 178.411 176.870 -0.430 0.000 1.078 71 L CA 1.851 56.351 54.840 -0.566 0.000 0.749 71 L CB -0.192 41.533 42.059 -0.557 0.000 0.901 71 L HN -0.140 nan 8.230 nan 0.000 0.433 72 K N -0.907 119.325 120.400 -0.281 0.000 2.147 72 K HA -0.091 4.230 4.320 0.002 0.000 0.205 72 K C 2.105 178.568 176.600 -0.227 0.000 1.049 72 K CA 1.385 57.511 56.287 -0.268 0.000 0.936 72 K CB -0.148 32.246 32.500 -0.177 0.000 0.722 72 K HN 0.311 nan 8.250 nan 0.000 0.446 73 S N 1.217 116.817 115.700 -0.168 0.000 2.355 73 S HA -0.119 4.352 4.470 0.002 0.000 0.222 73 S C 1.778 176.281 174.600 -0.163 0.000 1.031 73 S CA 0.951 59.075 58.200 -0.128 0.000 0.993 73 S CB -0.204 62.951 63.200 -0.075 0.000 0.859 73 S HN 0.189 nan 8.310 nan 0.000 0.453 74 L N 1.991 123.095 121.223 -0.198 0.000 2.017 74 L HA 0.011 4.352 4.340 0.002 0.000 0.208 74 L C 1.906 178.610 176.870 -0.277 0.000 1.073 74 L CA 1.643 56.360 54.840 -0.205 0.000 0.745 74 L CB -0.608 41.321 42.059 -0.216 0.000 0.894 74 L HN 0.293 nan 8.230 nan 0.000 0.432 75 I N -0.563 119.764 120.570 -0.405 0.000 2.286 75 I HA -0.206 3.965 4.170 0.002 0.000 0.248 75 I C 2.456 178.242 176.117 -0.553 0.000 1.115 75 I CA 1.215 62.172 61.300 -0.573 0.000 1.392 75 I CB -1.067 36.495 38.000 -0.730 0.000 1.065 75 I HN 0.434 nan 8.210 nan 0.000 0.418 76 G N 0.547 109.150 108.800 -0.329 0.000 2.418 76 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 76 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 76 G C 1.874 176.701 174.900 -0.122 0.000 1.158 76 G CA 0.835 45.832 45.100 -0.173 0.000 0.771 76 G HN 0.485 nan 8.290 nan 0.000 0.545 77 A N 0.595 123.333 122.820 -0.136 0.000 1.877 77 A HA 0.070 4.391 4.320 0.002 0.000 0.216 77 A C 2.462 179.992 177.584 -0.089 0.000 1.186 77 A CA 1.369 53.349 52.037 -0.095 0.000 0.620 77 A CB -0.457 18.487 19.000 -0.093 0.000 0.822 77 A HN 0.354 nan 8.150 nan 0.000 0.443 78 L N -1.499 119.639 121.223 -0.141 0.000 2.017 78 L HA -0.240 4.101 4.340 0.002 0.000 0.208 78 L C 2.561 179.413 176.870 -0.029 0.000 1.073 78 L CA 1.854 56.627 54.840 -0.111 0.000 0.745 78 L CB -0.854 41.106 42.059 -0.166 0.000 0.894 78 L HN 0.544 nan 8.230 nan 0.000 0.432 79 H N -0.984 118.024 119.070 -0.103 0.000 2.422 79 H HA -0.133 4.425 4.556 0.002 0.000 0.298 79 H C 2.230 177.509 175.328 -0.080 0.000 1.098 79 H CA 0.505 56.493 56.048 -0.100 0.000 1.315 79 H CB -0.094 29.601 29.762 -0.111 0.000 1.382 79 H HN 0.432 nan 8.280 nan 0.000 0.523 80 G N 0.521 109.351 108.800 0.051 0.000 2.471 80 G HA2 -0.173 3.788 3.960 0.002 0.000 0.219 80 G HA3 -0.173 3.788 3.960 0.002 0.000 0.219 80 G C 1.447 176.344 174.900 -0.005 0.000 1.125 80 G CA 0.390 45.494 45.100 0.007 0.000 0.775 80 G HN 0.182 nan 8.290 nan 0.000 0.548 81 K N 0.087 120.483 120.400 -0.006 0.000 2.397 81 K HA 0.215 4.536 4.320 0.002 0.000 0.202 81 K C 1.417 178.009 176.600 -0.014 0.000 1.022 81 K CA 0.325 56.603 56.287 -0.015 0.000 1.141 81 K CB 0.514 32.999 32.500 -0.024 0.000 0.857 81 K HN 0.298 nan 8.250 nan 0.000 0.514 82 G N 1.191 109.986 108.800 -0.008 0.000 2.143 82 G HA2 -0.234 3.727 3.960 0.002 0.000 0.248 82 G HA3 -0.234 3.727 3.960 0.002 0.000 0.248 82 G C 0.049 174.928 174.900 -0.035 0.000 0.991 82 G CA 0.292 45.377 45.100 -0.024 0.000 0.689 82 G HN 0.122 nan 8.290 nan 0.000 0.522 83 V N 0.972 120.878 119.914 -0.013 0.000 2.427 83 V HA 0.452 4.573 4.120 0.002 0.000 0.286 83 V C 0.678 176.777 176.094 0.008 0.000 1.034 83 V CA -0.639 61.635 62.300 -0.044 0.000 0.893 83 V CB 1.675 33.472 31.823 -0.043 0.000 0.982 83 V HN 0.451 nan 8.190 nan 0.000 0.452 84 Q N 2.161 121.892 119.800 -0.115 0.000 2.256 84 Q HA 0.717 5.058 4.340 0.002 0.000 0.232 84 Q C -0.208 175.820 176.000 0.047 0.000 0.965 84 Q CA -0.512 55.277 55.803 -0.022 0.000 0.908 84 Q CB 1.613 30.224 28.738 -0.212 0.000 1.209 84 Q HN 0.883 nan 8.270 nan 0.000 0.489 85 A N 1.990 124.873 122.820 0.104 0.000 2.318 85 A HA 0.586 4.907 4.320 0.002 0.000 0.317 85 A C -0.738 177.053 177.584 0.346 0.000 1.159 85 A CA -0.626 51.512 52.037 0.168 0.000 0.799 85 A CB 0.501 19.460 19.000 -0.068 0.000 1.194 85 A HN 0.655 nan 8.150 nan 0.000 0.479 86 I N 2.238 123.041 120.570 0.390 0.000 2.377 86 I HA 0.513 4.684 4.170 0.002 0.000 0.293 86 I C 0.642 176.938 176.117 0.297 0.000 0.987 86 I CA -0.338 61.137 61.300 0.292 0.000 1.185 86 I CB 1.905 40.055 38.000 0.250 0.000 1.341 86 I HN 0.704 nan 8.210 nan 0.000 0.455 87 A N 4.760 127.566 122.820 -0.022 0.000 2.306 87 A HA 0.304 4.625 4.320 0.002 0.000 0.314 87 A C -0.458 177.127 177.584 0.002 0.000 1.164 87 A CA -0.520 51.279 52.037 -0.398 0.000 0.822 87 A CB 0.646 18.918 19.000 -1.212 0.000 1.130 87 A HN 0.691 nan 8.150 nan 0.000 0.496 88 D N 2.542 122.994 120.400 0.087 0.000 2.352 88 D HA 0.209 4.850 4.640 0.002 0.000 0.245 88 D C -0.433 175.912 176.300 0.074 0.000 1.224 88 D CA -0.014 54.124 54.000 0.230 0.000 0.879 88 D CB 0.284 41.333 40.800 0.415 0.000 1.057 88 D HN 0.226 nan 8.370 nan 0.000 0.491 89 I N 4.924 125.535 120.570 0.068 0.000 2.301 89 I HA 0.104 4.275 4.170 0.002 0.000 0.292 89 I C 0.129 176.295 176.117 0.082 0.000 1.046 89 I CA -0.657 60.647 61.300 0.005 0.000 1.282 89 I CB 1.127 39.033 38.000 -0.157 0.000 1.409 89 I HN 0.082 nan 8.210 nan 0.000 0.484 90 V N 8.313 128.259 119.914 0.053 0.000 2.275 90 V HA 0.294 4.415 4.120 0.002 0.000 0.272 90 V C 1.009 177.027 176.094 -0.127 0.000 1.028 90 V CA -0.207 62.096 62.300 0.005 0.000 0.810 90 V CB 0.970 32.768 31.823 -0.042 0.000 1.043 90 V HN 0.683 nan 8.190 nan 0.000 0.453 91 I N 0.616 121.138 120.570 -0.080 0.000 4.240 91 I HA 0.331 4.502 4.170 0.002 0.000 0.331 91 I C 1.544 177.672 176.117 0.019 0.000 1.381 91 I CA 0.103 61.320 61.300 -0.137 0.000 1.136 91 I CB 0.193 38.028 38.000 -0.275 0.000 1.137 91 I HN 0.486 nan 8.210 nan 0.000 0.411 92 N N 2.152 120.955 118.700 0.173 0.000 2.120 92 N HA -0.156 4.585 4.740 0.002 0.000 0.188 92 N C 0.803 176.510 175.510 0.329 0.000 1.024 92 N CA 1.640 54.960 53.050 0.449 0.000 0.852 92 N CB 0.002 38.876 38.487 0.645 0.000 1.003 92 N HN 0.673 nan 8.380 nan 0.000 0.424 93 H N -2.327 116.849 119.070 0.177 0.000 2.864 93 H HA 0.635 5.193 4.556 0.002 0.000 0.354 93 H C -0.842 174.501 175.328 0.026 0.000 1.208 93 H CA -1.134 54.976 56.048 0.104 0.000 1.191 93 H CB 1.182 30.992 29.762 0.080 0.000 1.889 93 H HN 0.064 nan 8.280 nan 0.000 0.574 94 R N 0.699 121.301 120.500 0.171 0.000 2.579 94 R HA 0.386 4.727 4.340 0.002 0.000 0.260 94 R C -1.855 174.602 176.300 0.262 0.000 1.103 94 R CA -0.454 55.718 56.100 0.120 0.000 0.942 94 R CB 1.698 32.014 30.300 0.026 0.000 1.251 94 R HN 0.731 nan 8.270 nan 0.000 0.450 95 C N 2.775 122.146 119.300 0.120 0.000 2.388 95 C HA 0.695 5.156 4.460 0.002 0.000 0.362 95 C C 0.695 175.626 174.990 -0.098 0.000 1.266 95 C CA -0.404 58.607 59.018 -0.013 0.000 2.028 95 C CB 0.651 28.354 27.740 -0.063 0.000 2.440 95 C HN 0.737 nan 8.230 nan 0.000 0.547 96 A N 2.687 125.240 122.820 -0.446 0.000 2.289 96 A HA 0.393 4.714 4.320 0.002 0.000 0.298 96 A C 0.612 178.005 177.584 -0.318 0.000 1.208 96 A CA -0.230 51.365 52.037 -0.736 0.000 0.845 96 A CB 0.293 18.568 19.000 -1.207 0.000 1.125 96 A HN 0.915 nan 8.150 nan 0.000 0.517 97 D N 0.418 120.567 120.400 -0.418 0.000 2.117 97 D HA -0.014 4.627 4.640 0.002 0.000 0.197 97 D C -0.127 175.997 176.300 -0.293 0.000 0.987 97 D CA 2.087 55.767 54.000 -0.533 0.000 0.829 97 D CB -0.111 40.011 40.800 -1.130 0.000 0.961 97 D HN 0.641 nan 8.370 nan 0.000 0.460 98 Y N -0.310 120.044 120.300 0.090 0.000 2.621 98 Y HA 0.480 5.031 4.550 0.002 0.000 0.334 98 Y C 0.462 176.270 175.900 -0.152 0.000 1.074 98 Y CA -1.256 56.862 58.100 0.031 0.000 1.149 98 Y CB 0.985 39.433 38.460 -0.020 0.000 1.302 98 Y HN -0.442 nan 8.280 nan 0.000 0.501 99 K N 1.382 121.690 120.400 -0.154 0.000 2.110 99 K HA 0.279 4.600 4.320 0.002 0.000 0.263 99 K C -0.852 175.674 176.600 -0.123 0.000 0.975 99 K CA -0.916 55.168 56.287 -0.339 0.000 0.895 99 K CB 0.860 33.046 32.500 -0.523 0.000 1.060 99 K HN 0.700 nan 8.250 nan 0.000 0.448 100 D N -0.331 120.013 120.400 -0.093 0.000 2.511 100 D HA -0.018 4.623 4.640 0.002 0.000 0.276 100 D C 0.768 177.040 176.300 -0.046 0.000 1.220 100 D CA -0.646 53.335 54.000 -0.032 0.000 1.077 100 D CB 0.212 41.017 40.800 0.009 0.000 1.126 100 D HN 0.392 nan 8.370 nan 0.000 0.583 101 S N -1.368 114.318 115.700 -0.023 0.000 2.537 101 S HA -0.116 4.355 4.470 0.002 0.000 0.240 101 S C 1.332 175.916 174.600 -0.027 0.000 0.981 101 S CA 0.340 58.525 58.200 -0.025 0.000 0.948 101 S CB -0.481 62.712 63.200 -0.013 0.000 0.759 101 S HN 0.471 nan 8.310 nan 0.000 0.531 102 R N 0.523 121.007 120.500 -0.026 0.000 2.334 102 R HA 0.300 4.641 4.340 0.002 0.000 0.216 102 R C 1.471 177.746 176.300 -0.043 0.000 0.905 102 R CA 0.355 56.441 56.100 -0.023 0.000 1.064 102 R CB -0.090 30.206 30.300 -0.006 0.000 1.046 102 R HN 0.520 nan 8.270 nan 0.000 0.508 103 G N 1.670 110.425 108.800 -0.075 0.000 2.143 103 G HA2 -0.274 3.687 3.960 0.002 0.000 0.248 103 G HA3 -0.274 3.687 3.960 0.002 0.000 0.248 103 G C 0.114 174.926 174.900 -0.145 0.000 0.991 103 G CA -0.034 44.997 45.100 -0.116 0.000 0.689 103 G HN 0.244 nan 8.290 nan 0.000 0.522 104 I N 0.051 120.556 120.570 -0.108 0.000 2.359 104 I HA 0.343 4.514 4.170 0.002 0.000 0.294 104 I C 0.207 176.283 176.117 -0.068 0.000 0.987 104 I CA -1.270 60.011 61.300 -0.031 0.000 1.225 104 I CB 1.036 39.063 38.000 0.045 0.000 1.366 104 I HN 0.006 nan 8.210 nan 0.000 0.466 105 Y N 5.396 125.763 120.300 0.112 0.000 2.644 105 Y HA 0.076 4.627 4.550 0.002 0.000 0.354 105 Y C 1.043 176.906 175.900 -0.062 0.000 1.166 105 Y CA -0.112 58.003 58.100 0.025 0.000 1.591 105 Y CB 0.154 38.631 38.460 0.029 0.000 1.346 105 Y HN 0.696 nan 8.280 nan 0.000 0.497 106 C N 0.412 119.682 119.300 -0.051 0.000 3.722 106 C HA 0.459 4.920 4.460 0.002 0.000 0.279 106 C C -0.313 174.570 174.990 -0.178 0.000 1.819 106 C CA -0.686 58.237 59.018 -0.158 0.000 1.744 106 C CB -1.012 26.796 27.740 0.112 0.000 3.247 106 C HN 0.413 nan 8.230 nan 0.000 0.549 107 I N 2.933 123.407 120.570 -0.161 0.000 2.337 107 I HA 0.443 4.614 4.170 0.002 0.000 0.285 107 I C -0.358 175.712 176.117 -0.079 0.000 1.041 107 I CA -0.875 60.444 61.300 0.033 0.000 1.199 107 I CB -0.303 37.788 38.000 0.152 0.000 1.370 107 I HN 0.125 nan 8.210 nan 0.000 0.470 108 F N 4.015 123.987 119.950 0.036 0.000 2.382 108 F HA 0.393 4.922 4.527 0.002 0.000 0.331 108 F C 0.834 176.541 175.800 -0.154 0.000 1.121 108 F CA -0.439 57.491 58.000 -0.117 0.000 1.183 108 F CB 0.764 39.657 39.000 -0.179 0.000 1.207 108 F HN 0.355 nan 8.300 nan 0.000 0.555 109 E N 0.124 120.281 120.200 -0.072 0.000 2.244 109 E HA 0.388 4.739 4.350 0.002 0.000 0.260 109 E C 0.531 177.037 176.600 -0.157 0.000 0.884 109 E CA -0.431 55.914 56.400 -0.092 0.000 0.777 109 E CB 1.429 31.045 29.700 -0.140 0.000 1.197 109 E HN 0.584 nan 8.360 nan 0.000 0.416 110 G N 2.712 111.413 108.800 -0.164 0.000 2.484 110 G HA2 0.224 4.185 3.960 0.002 0.000 0.218 110 G HA3 0.224 4.185 3.960 0.002 0.000 0.218 110 G C 0.999 175.875 174.900 -0.040 0.000 1.130 110 G CA 0.408 45.408 45.100 -0.167 0.000 0.784 110 G HN 1.249 nan 8.290 nan 0.000 0.543 111 G N -1.312 107.455 108.800 -0.054 0.000 2.192 111 G HA2 -0.080 3.881 3.960 0.002 0.000 0.193 111 G HA3 -0.080 3.881 3.960 0.002 0.000 0.193 111 G C 0.401 175.255 174.900 -0.076 0.000 0.999 111 G CA 0.803 45.882 45.100 -0.034 0.000 0.659 111 G HN 1.352 nan 8.290 nan 0.000 0.503 112 T N -2.117 112.348 114.554 -0.148 0.000 2.940 112 T HA 0.706 5.057 4.350 0.002 0.000 0.288 112 T C 1.676 176.304 174.700 -0.121 0.000 1.045 112 T CA 0.830 62.808 62.100 -0.204 0.000 1.018 112 T CB 1.522 70.146 68.868 -0.406 0.000 1.151 112 T HN 0.908 nan 8.240 nan 0.000 0.529 113 S N 0.005 115.642 115.700 -0.104 0.000 2.423 113 S HA -0.023 4.448 4.470 0.002 0.000 0.231 113 S C 0.674 175.240 174.600 -0.057 0.000 1.014 113 S CA 0.761 58.923 58.200 -0.062 0.000 0.965 113 S CB -0.916 62.254 63.200 -0.049 0.000 0.785 113 S HN 0.949 nan 8.310 nan 0.000 0.495 114 D N 1.097 121.449 120.400 -0.081 0.000 2.469 114 D HA 0.452 5.093 4.640 0.002 0.000 0.278 114 D C 1.267 177.540 176.300 -0.045 0.000 1.231 114 D CA -0.187 53.779 54.000 -0.056 0.000 1.075 114 D CB -0.472 40.292 40.800 -0.061 0.000 1.121 114 D HN 0.088 nan 8.370 nan 0.000 0.571 115 G N -1.522 107.268 108.800 -0.018 0.000 3.124 115 G HA2 -0.038 3.923 3.960 0.002 0.000 0.212 115 G HA3 -0.038 3.923 3.960 0.002 0.000 0.212 115 G C 0.332 175.237 174.900 0.008 0.000 1.181 115 G CA -0.434 44.672 45.100 0.010 0.000 0.803 115 G HN 0.212 nan 8.290 nan 0.000 0.529 116 R N 0.377 120.856 120.500 -0.035 0.000 2.473 116 R HA 0.242 4.583 4.340 0.002 0.000 0.315 116 R C 0.653 176.913 176.300 -0.067 0.000 0.972 116 R CA 0.019 56.111 56.100 -0.014 0.000 1.047 116 R CB 0.023 30.271 30.300 -0.086 0.000 0.932 116 R HN 0.287 nan 8.270 nan 0.000 0.411 117 L N 1.377 122.524 121.223 -0.126 0.000 4.696 117 L HA -0.269 4.072 4.340 0.002 0.000 0.425 117 L C -0.457 175.973 176.870 -0.733 0.000 1.115 117 L CA 0.517 54.932 54.840 -0.708 0.000 0.996 117 L CB -1.048 40.592 42.059 -0.698 0.000 2.077 117 L HN 0.697 nan 8.230 nan 0.000 0.792 118 D N 0.732 121.004 120.400 -0.214 0.000 2.934 118 D HA 0.112 4.753 4.640 0.002 0.000 0.237 118 D C 0.517 176.923 176.300 0.178 0.000 1.158 118 D CA 0.053 54.043 54.000 -0.017 0.000 0.971 118 D CB 0.037 40.870 40.800 0.054 0.000 1.123 118 D HN 0.173 nan 8.370 nan 0.000 0.467 119 W N 0.719 122.075 121.300 0.093 0.000 1.924 119 W HA 0.540 5.201 4.660 0.001 0.000 0.363 119 W C 1.157 177.872 176.519 0.327 0.000 1.435 119 W CA -0.983 56.419 57.345 0.094 0.000 1.497 119 W CB -0.221 29.117 29.460 -0.202 0.000 1.263 119 W HN 0.034 nan 8.180 nan 0.000 0.667 120 G N -0.444 108.688 108.800 0.553 0.000 3.022 120 G HA2 0.446 4.407 3.960 0.002 0.000 0.284 120 G HA3 0.446 4.407 3.960 0.002 0.000 0.284 120 G C -2.195 172.968 174.900 0.439 0.000 1.375 120 G CA -0.899 44.467 45.100 0.443 0.000 0.902 120 G HN 0.093 nan 8.290 nan 0.000 0.538 121 P HA -0.146 nan 4.420 nan 0.000 0.225 121 P C 0.990 178.417 177.300 0.212 0.000 1.148 121 P CA 1.041 64.307 63.100 0.278 0.000 0.779 121 P CB 0.093 31.919 31.700 0.210 0.000 0.780 122 H N -0.044 119.085 119.070 0.098 0.000 2.518 122 H HA 0.025 4.582 4.556 0.002 0.000 0.289 122 H C 1.405 176.704 175.328 -0.049 0.000 1.051 122 H CA 1.381 57.443 56.048 0.024 0.000 1.280 122 H CB -0.441 29.327 29.762 0.010 0.000 1.380 122 H HN -0.040 nan 8.280 nan 0.000 0.566 123 M N -0.096 119.422 119.600 -0.136 0.000 2.495 123 M HA 0.232 4.713 4.480 0.002 0.000 0.237 123 M C -0.308 175.828 176.300 -0.273 0.000 1.131 123 M CA 0.294 55.357 55.300 -0.394 0.000 1.032 123 M CB 0.461 32.683 32.600 -0.630 0.000 1.513 123 M HN 0.068 nan 8.290 nan 0.000 0.488 124 I N -0.195 120.340 120.570 -0.058 0.000 2.321 124 I HA 0.159 4.330 4.170 0.002 0.000 0.291 124 I C -0.080 176.042 176.117 0.008 0.000 0.998 124 I CA -0.905 60.418 61.300 0.038 0.000 1.227 124 I CB 1.011 39.135 38.000 0.206 0.000 1.368 124 I HN 0.023 nan 8.210 nan 0.000 0.466 125 C N 6.002 125.302 119.300 0.000 0.000 2.155 125 C HA -0.087 4.374 4.460 0.002 0.000 0.396 125 C C 2.208 177.228 174.990 0.050 0.000 1.545 125 C CA -0.115 58.911 59.018 0.013 0.000 1.442 125 C CB -1.101 26.674 27.740 0.058 0.000 2.553 125 C HN 0.944 nan 8.230 nan 0.000 0.598 126 R N 2.825 123.342 120.500 0.027 0.000 2.127 126 R HA -0.139 4.202 4.340 0.002 0.000 0.238 126 R C 1.236 177.572 176.300 0.061 0.000 1.134 126 R CA 2.129 58.257 56.100 0.047 0.000 0.975 126 R CB -0.407 29.912 30.300 0.033 0.000 0.865 126 R HN 0.833 nan 8.270 nan 0.000 0.447 127 D N 0.246 120.681 120.400 0.059 0.000 2.378 127 D HA -0.131 4.510 4.640 0.002 0.000 0.227 127 D C -0.110 176.239 176.300 0.082 0.000 1.012 127 D CA 0.367 54.404 54.000 0.062 0.000 0.905 127 D CB -0.276 40.557 40.800 0.055 0.000 0.895 127 D HN 0.202 nan 8.370 nan 0.000 0.532 128 D N 1.450 121.918 120.400 0.113 0.000 2.639 128 D HA 0.011 4.652 4.640 0.002 0.000 0.233 128 D C 1.261 177.649 176.300 0.147 0.000 1.161 128 D CA -0.055 54.040 54.000 0.158 0.000 1.003 128 D CB 0.301 41.239 40.800 0.230 0.000 1.034 128 D HN 0.076 nan 8.370 nan 0.000 0.514 129 T N -0.807 113.796 114.554 0.082 0.000 2.946 129 T HA -0.163 4.188 4.350 0.002 0.000 0.271 129 T C 1.576 176.272 174.700 -0.005 0.000 1.104 129 T CA 0.851 62.978 62.100 0.046 0.000 1.114 129 T CB -0.022 68.859 68.868 0.023 0.000 0.867 129 T HN 0.215 nan 8.240 nan 0.000 0.513 130 K N -0.265 120.100 120.400 -0.059 0.000 2.211 130 K HA 0.006 4.327 4.320 0.002 0.000 0.203 130 K C 1.155 177.485 176.600 -0.450 0.000 1.050 130 K CA 1.332 57.437 56.287 -0.303 0.000 0.945 130 K CB -0.085 32.134 32.500 -0.469 0.000 0.732 130 K HN 0.546 nan 8.250 nan 0.000 0.451 131 Y N -0.674 119.673 120.300 0.079 0.000 2.652 131 Y HA 0.086 4.637 4.550 0.002 0.000 0.274 131 Y C 1.195 177.151 175.900 0.094 0.000 1.148 131 Y CA -0.501 57.654 58.100 0.092 0.000 1.219 131 Y CB -0.003 38.533 38.460 0.127 0.000 1.337 131 Y HN -0.116 nan 8.280 nan 0.000 0.490 132 S N 1.488 117.342 115.700 0.257 0.000 2.580 132 S HA -0.042 4.429 4.470 0.002 0.000 0.261 132 S C 0.568 175.246 174.600 0.130 0.000 1.366 132 S CA 0.328 58.635 58.200 0.178 0.000 0.996 132 S CB 0.541 63.821 63.200 0.133 0.000 0.902 132 S HN 0.471 nan 8.310 nan 0.000 0.566 133 D N -1.505 118.966 120.400 0.119 0.000 2.479 133 D HA 0.245 4.886 4.640 0.002 0.000 0.218 133 D C 1.275 177.624 176.300 0.082 0.000 1.177 133 D CA 0.225 54.282 54.000 0.096 0.000 0.830 133 D CB -0.596 40.268 40.800 0.108 0.000 1.014 133 D HN 1.126 nan 8.370 nan 0.000 0.503 134 G N 0.777 109.624 108.800 0.078 0.000 2.184 134 G HA2 -0.387 3.574 3.960 0.002 0.000 0.264 134 G HA3 -0.387 3.574 3.960 0.002 0.000 0.264 134 G C 1.173 176.115 174.900 0.069 0.000 0.975 134 G CA 1.165 46.303 45.100 0.063 0.000 0.642 134 G HN 0.645 nan 8.290 nan 0.000 0.536 135 T N -2.334 112.282 114.554 0.103 0.000 3.081 135 T HA 0.664 5.015 4.350 0.002 0.000 0.255 135 T C 1.487 176.260 174.700 0.121 0.000 1.113 135 T CA 1.430 63.620 62.100 0.149 0.000 1.082 135 T CB 0.288 69.308 68.868 0.255 0.000 0.939 135 T HN 1.563 nan 8.240 nan 0.000 0.506 136 A N 1.898 124.718 122.820 0.000 0.000 2.250 136 A HA 0.539 4.860 4.320 0.002 0.000 0.283 136 A C 0.490 178.030 177.584 -0.074 0.000 1.206 136 A CA -0.797 51.149 52.037 -0.152 0.000 0.840 136 A CB 0.155 19.027 19.000 -0.213 0.000 1.220 136 A HN 0.425 nan 8.150 nan 0.000 0.505 137 N N -0.754 117.885 118.700 -0.102 0.000 2.408 137 N HA 0.308 5.049 4.740 0.002 0.000 0.260 137 N C -0.426 175.069 175.510 -0.026 0.000 1.242 137 N CA -0.135 52.884 53.050 -0.051 0.000 0.959 137 N CB 0.408 38.859 38.487 -0.060 0.000 1.201 137 N HN 0.494 nan 8.380 nan 0.000 0.511 138 L N 0.567 121.789 121.223 -0.002 0.000 2.417 138 L HA 0.073 4.414 4.340 0.002 0.000 0.268 138 L C 0.902 177.790 176.870 0.029 0.000 1.158 138 L CA -0.496 54.355 54.840 0.019 0.000 0.819 138 L CB 0.289 42.362 42.059 0.024 0.000 1.112 138 L HN 0.423 nan 8.230 nan 0.000 0.458 139 D N 0.813 121.244 120.400 0.052 0.000 2.472 139 D HA -0.066 4.575 4.640 0.002 0.000 0.237 139 D C 1.020 177.371 176.300 0.085 0.000 1.141 139 D CA 0.185 54.233 54.000 0.082 0.000 0.875 139 D CB 1.274 42.139 40.800 0.107 0.000 1.192 139 D HN 0.667 nan 8.370 nan 0.000 0.450 140 T N 0.285 114.910 114.554 0.118 0.000 3.129 140 T HA 0.385 4.736 4.350 0.002 0.000 0.251 140 T C 0.835 175.600 174.700 0.108 0.000 1.117 140 T CA 0.221 62.387 62.100 0.110 0.000 1.034 140 T CB 0.264 69.213 68.868 0.135 0.000 0.968 140 T HN 0.374 nan 8.240 nan 0.000 0.526 141 G N 0.251 109.118 108.800 0.111 0.000 2.731 141 G HA2 0.639 4.600 3.960 0.002 0.000 0.309 141 G HA3 0.639 4.600 3.960 0.002 0.000 0.309 141 G C -0.857 174.071 174.900 0.046 0.000 1.273 141 G CA -0.546 44.586 45.100 0.052 0.000 0.798 141 G HN 0.424 nan 8.290 nan 0.000 0.509 142 A N -0.719 122.088 122.820 -0.021 0.000 2.429 142 A HA 0.524 4.845 4.320 0.002 0.000 0.242 142 A C -0.046 177.644 177.584 0.176 0.000 1.088 142 A CA 0.722 52.795 52.037 0.060 0.000 0.784 142 A CB 0.268 19.309 19.000 0.068 0.000 1.038 142 A HN 0.757 nan 8.150 nan 0.000 0.501 143 D N -1.348 119.213 120.400 0.268 0.000 2.228 143 D HA 0.495 5.136 4.640 0.002 0.000 0.247 143 D C -1.103 175.470 176.300 0.456 0.000 0.995 143 D CA -0.347 53.853 54.000 0.334 0.000 0.903 143 D CB 0.763 41.689 40.800 0.210 0.000 1.205 143 D HN 0.301 nan 8.370 nan 0.000 0.459 144 F N 3.263 123.381 119.950 0.279 0.000 2.361 144 F HA 0.522 5.050 4.527 0.002 0.000 0.364 144 F C 0.843 176.655 175.800 0.019 0.000 1.117 144 F CA -0.770 57.263 58.000 0.055 0.000 1.071 144 F CB 0.991 39.889 39.000 -0.171 0.000 1.188 144 F HN 0.513 nan 8.300 nan 0.000 0.464 145 A N 4.676 127.272 122.820 -0.373 0.000 1.940 145 A HA -0.072 4.249 4.320 0.002 0.000 0.219 145 A C 2.071 179.535 177.584 -0.200 0.000 1.176 145 A CA 1.753 53.648 52.037 -0.237 0.000 0.631 145 A CB -1.010 17.845 19.000 -0.242 0.000 0.814 145 A HN 0.952 nan 8.150 nan 0.000 0.446 146 A N -1.783 120.725 122.820 -0.520 0.000 2.238 146 A HA 0.598 4.919 4.320 0.002 0.000 0.208 146 A C 0.841 178.543 177.584 0.196 0.000 1.177 146 A CA 1.083 53.024 52.037 -0.159 0.000 0.804 146 A CB -0.686 18.167 19.000 -0.244 0.000 0.823 146 A HN 1.491 nan 8.150 nan 0.000 0.482 147 A N -1.062 121.955 122.820 0.327 0.000 2.610 147 A HA 0.654 4.975 4.320 0.002 0.000 0.291 147 A C -3.319 174.309 177.584 0.074 0.000 1.086 147 A CA -1.469 50.691 52.037 0.205 0.000 0.677 147 A CB 0.430 19.614 19.000 0.307 0.000 1.278 147 A HN -0.038 nan 8.150 nan 0.000 0.414 148 P HA 0.256 nan 4.420 nan 0.000 0.264 148 P C -0.998 176.414 177.300 0.187 0.000 1.193 148 P CA 0.643 63.647 63.100 -0.160 0.000 0.763 148 P CB 0.340 31.937 31.700 -0.173 0.000 0.810 149 D N 2.689 123.231 120.400 0.237 0.000 2.225 149 D HA 0.235 4.876 4.640 0.002 0.000 0.248 149 D C 0.110 176.477 176.300 0.112 0.000 1.096 149 D CA -0.121 54.029 54.000 0.250 0.000 0.863 149 D CB 0.438 41.401 40.800 0.272 0.000 1.156 149 D HN 0.115 nan 8.370 nan 0.000 0.450 150 I N 1.985 122.563 120.570 0.013 0.000 2.395 150 I HA 0.074 4.245 4.170 0.002 0.000 0.289 150 I C 0.468 176.320 176.117 -0.441 0.000 1.023 150 I CA -0.477 60.655 61.300 -0.280 0.000 1.350 150 I CB 0.867 38.600 38.000 -0.444 0.000 1.409 150 I HN 0.353 nan 8.210 nan 0.000 0.507 151 D N 5.771 125.908 120.400 -0.438 0.000 2.435 151 D HA 0.013 4.654 4.640 0.002 0.000 0.230 151 D C 1.172 177.207 176.300 -0.441 0.000 1.215 151 D CA 0.040 53.833 54.000 -0.345 0.000 0.947 151 D CB 0.194 40.812 40.800 -0.303 0.000 1.048 151 D HN 0.299 nan 8.370 nan 0.000 0.512 152 H N 3.117 122.103 119.070 -0.140 0.000 2.567 152 H HA -0.011 4.546 4.556 0.002 0.000 0.276 152 H C 1.474 176.734 175.328 -0.113 0.000 1.016 152 H CA 0.445 56.429 56.048 -0.107 0.000 1.186 152 H CB 0.588 30.321 29.762 -0.049 0.000 1.351 152 H HN 0.487 nan 8.280 nan 0.000 0.605 153 L N 0.173 121.362 121.223 -0.057 0.000 2.492 153 L HA -0.010 4.331 4.340 0.002 0.000 0.223 153 L C 1.219 178.021 176.870 -0.114 0.000 1.132 153 L CA 0.021 54.822 54.840 -0.066 0.000 0.850 153 L CB -0.069 41.958 42.059 -0.053 0.000 0.966 153 L HN 0.141 nan 8.230 nan 0.000 0.454 154 N N 1.114 119.700 118.700 -0.190 0.000 2.475 154 N HA -0.120 4.621 4.740 0.002 0.000 0.267 154 N C 0.510 175.918 175.510 -0.170 0.000 1.169 154 N CA 0.303 53.218 53.050 -0.224 0.000 0.947 154 N CB 1.499 39.756 38.487 -0.385 0.000 1.061 154 N HN 0.073 nan 8.380 nan 0.000 0.466 155 D N 3.384 123.721 120.400 -0.106 0.000 2.104 155 D HA -0.196 4.445 4.640 0.002 0.000 0.194 155 D C 1.916 178.180 176.300 -0.059 0.000 0.994 155 D CA 1.454 55.414 54.000 -0.067 0.000 0.830 155 D CB 0.150 40.929 40.800 -0.034 0.000 0.959 155 D HN 0.655 nan 8.370 nan 0.000 0.452 156 R N -0.319 120.134 120.500 -0.077 0.000 2.092 156 R HA -0.082 4.259 4.340 0.002 0.000 0.231 156 R C 2.082 178.339 176.300 -0.071 0.000 1.119 156 R CA 1.026 57.099 56.100 -0.045 0.000 0.970 156 R CB -0.186 30.090 30.300 -0.040 0.000 0.864 156 R HN 0.131 nan 8.270 nan 0.000 0.440 157 V N 1.183 120.929 119.914 -0.281 0.000 2.295 157 V HA -0.257 3.864 4.120 0.002 0.000 0.246 157 V C 2.343 178.456 176.094 0.032 0.000 1.049 157 V CA 1.897 63.971 62.300 -0.377 0.000 1.024 157 V CB -0.488 30.895 31.823 -0.733 0.000 0.648 157 V HN 0.451 nan 8.190 nan 0.000 0.447 158 Q N -0.554 119.270 119.800 0.041 0.000 2.050 158 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 158 Q C 2.557 178.659 176.000 0.170 0.000 0.980 158 Q CA 1.660 57.541 55.803 0.130 0.000 0.840 158 Q CB -0.224 28.472 28.738 -0.069 0.000 0.898 158 Q HN 0.566 nan 8.270 nan 0.000 0.424 159 R N 0.675 121.237 120.500 0.103 0.000 2.082 159 R HA -0.172 4.169 4.340 0.002 0.000 0.234 159 R C 2.147 178.564 176.300 0.195 0.000 1.136 159 R CA 1.686 57.861 56.100 0.125 0.000 0.935 159 R CB -0.287 30.069 30.300 0.093 0.000 0.842 159 R HN 0.396 nan 8.270 nan 0.000 0.430 160 E N 0.679 121.018 120.200 0.231 0.000 2.072 160 E HA -0.139 4.212 4.350 0.002 0.000 0.191 160 E C 2.203 178.992 176.600 0.315 0.000 0.985 160 E CA 0.818 57.390 56.400 0.287 0.000 0.801 160 E CB -0.104 29.808 29.700 0.353 0.000 0.750 160 E HN 0.287 nan 8.360 nan 0.000 0.452 161 L N 1.041 122.466 121.223 0.336 0.000 2.083 161 L HA -0.198 4.143 4.340 0.002 0.000 0.209 161 L C 2.439 179.506 176.870 0.329 0.000 1.083 161 L CA 1.228 56.247 54.840 0.299 0.000 0.752 161 L CB -0.266 41.892 42.059 0.166 0.000 0.899 161 L HN 0.072 nan 8.230 nan 0.000 0.433 162 K N -0.215 120.395 120.400 0.351 0.000 2.097 162 K HA -0.237 4.084 4.320 0.002 0.000 0.205 162 K C 1.994 178.742 176.600 0.246 0.000 1.050 162 K CA 1.418 57.878 56.287 0.288 0.000 0.938 162 K CB -0.049 32.595 32.500 0.241 0.000 0.718 162 K HN 0.322 nan 8.250 nan 0.000 0.442 163 E N 0.086 120.449 120.200 0.273 0.000 2.072 163 E HA -0.221 4.130 4.350 0.002 0.000 0.191 163 E C 1.828 178.658 176.600 0.382 0.000 0.985 163 E CA 1.045 57.621 56.400 0.295 0.000 0.801 163 E CB -0.132 29.738 29.700 0.283 0.000 0.750 163 E HN 0.379 nan 8.360 nan 0.000 0.452 164 W N 1.380 122.767 121.300 0.145 0.000 2.355 164 W HA -0.158 4.504 4.660 0.002 0.000 0.309 164 W C 1.763 178.351 176.519 0.115 0.000 1.206 164 W CA 1.489 58.833 57.345 -0.001 0.000 1.284 164 W CB -0.561 28.686 29.460 -0.355 0.000 1.145 164 W HN 0.057 nan 8.180 nan 0.000 0.502 165 L N 0.305 121.433 121.223 -0.159 0.000 2.012 165 L HA -0.290 4.051 4.340 0.002 0.000 0.210 165 L C 2.616 179.507 176.870 0.033 0.000 1.073 165 L CA 1.599 56.167 54.840 -0.453 0.000 0.748 165 L CB -1.095 40.714 42.059 -0.416 0.000 0.891 165 L HN 0.065 nan 8.230 nan 0.000 0.431 166 L N -1.856 119.479 121.223 0.187 0.000 2.131 166 L HA -0.237 4.104 4.340 0.002 0.000 0.210 166 L C 2.380 179.396 176.870 0.244 0.000 1.092 166 L CA 1.211 56.199 54.840 0.246 0.000 0.759 166 L CB -0.536 41.658 42.059 0.225 0.000 0.903 166 L HN 0.454 nan 8.230 nan 0.000 0.435 167 W N 0.893 122.240 121.300 0.079 0.000 2.381 167 W HA -0.151 4.510 4.660 0.001 0.000 0.301 167 W C 2.185 178.744 176.519 0.066 0.000 1.205 167 W CA 1.119 58.532 57.345 0.115 0.000 1.285 167 W CB -0.139 29.478 29.460 0.261 0.000 1.133 167 W HN -0.057 nan 8.180 nan 0.000 0.521 168 L N 0.748 121.956 121.223 -0.026 0.000 2.079 168 L HA -0.253 4.088 4.340 0.002 0.000 0.210 168 L C 2.422 179.325 176.870 0.055 0.000 1.081 168 L CA 1.717 56.504 54.840 -0.088 0.000 0.752 168 L CB -0.799 41.215 42.059 -0.075 0.000 0.896 168 L HN -0.003 nan 8.230 nan 0.000 0.433 169 K N -0.174 120.300 120.400 0.124 0.000 1.991 169 K HA -0.101 4.220 4.320 0.002 0.000 0.207 169 K C 2.392 178.965 176.600 -0.046 0.000 1.045 169 K CA 1.611 57.937 56.287 0.066 0.000 0.937 169 K CB -0.253 32.295 32.500 0.080 0.000 0.720 169 K HN 0.307 nan 8.250 nan 0.000 0.438 170 S N 1.127 116.798 115.700 -0.050 0.000 2.383 170 S HA -0.179 4.292 4.470 0.002 0.000 0.227 170 S C 1.885 176.383 174.600 -0.170 0.000 1.026 170 S CA 1.533 59.691 58.200 -0.071 0.000 0.981 170 S CB -0.204 63.000 63.200 0.006 0.000 0.818 170 S HN 0.228 nan 8.310 nan 0.000 0.472 171 D N 0.921 121.094 120.400 -0.379 0.000 2.216 171 D HA 0.109 4.750 4.640 0.002 0.000 0.208 171 D C 1.853 177.891 176.300 -0.436 0.000 0.960 171 D CA 0.689 54.399 54.000 -0.484 0.000 0.861 171 D CB 0.086 40.293 40.800 -0.990 0.000 0.985 171 D HN 0.434 nan 8.370 nan 0.000 0.493 172 L N -0.970 119.966 121.223 -0.479 0.000 2.408 172 L HA 0.269 4.610 4.340 0.002 0.000 0.215 172 L C 1.728 178.364 176.870 -0.390 0.000 1.081 172 L CA 0.709 55.307 54.840 -0.404 0.000 0.840 172 L CB 0.452 42.287 42.059 -0.373 0.000 1.002 172 L HN 0.215 nan 8.230 nan 0.000 0.468 173 G N -0.411 108.229 108.800 -0.266 0.000 2.184 173 G HA2 -0.244 3.717 3.960 0.002 0.000 0.206 173 G HA3 -0.244 3.717 3.960 0.002 0.000 0.206 173 G C 0.107 174.942 174.900 -0.109 0.000 0.995 173 G CA -0.641 44.366 45.100 -0.155 0.000 0.651 173 G HN 0.054 nan 8.290 nan 0.000 0.511 174 F N 1.897 121.790 119.950 -0.095 0.000 2.602 174 F HA 0.282 4.810 4.527 0.001 0.000 0.367 174 F C 1.525 177.208 175.800 -0.195 0.000 1.126 174 F CA 0.836 58.767 58.000 -0.115 0.000 1.321 174 F CB 0.615 39.572 39.000 -0.072 0.000 1.094 174 F HN 0.058 nan 8.300 nan 0.000 0.594 175 D N 1.165 121.579 120.400 0.023 0.000 2.379 175 D HA 0.291 4.932 4.640 0.002 0.000 0.218 175 D C 0.474 176.552 176.300 -0.370 0.000 1.006 175 D CA 0.618 54.541 54.000 -0.129 0.000 0.893 175 D CB 0.581 41.376 40.800 -0.009 0.000 1.019 175 D HN 0.450 nan 8.370 nan 0.000 0.503 176 A N -0.042 122.509 122.820 -0.448 0.000 2.568 176 A HA 0.602 4.923 4.320 0.002 0.000 0.291 176 A C -1.992 175.225 177.584 -0.612 0.000 1.159 176 A CA -0.875 50.761 52.037 -0.669 0.000 0.679 176 A CB 0.786 19.638 19.000 -0.247 0.000 1.285 176 A HN 0.108 nan 8.150 nan 0.000 0.428 177 W N -0.228 121.040 121.300 -0.054 0.000 2.799 177 W HA 0.786 5.447 4.660 0.001 0.000 0.349 177 W C 0.300 176.726 176.519 -0.154 0.000 1.100 177 W CA -0.764 56.516 57.345 -0.108 0.000 1.174 177 W CB 1.318 30.728 29.460 -0.083 0.000 1.427 177 W HN 0.620 nan 8.180 nan 0.000 0.547 178 R N 2.662 123.220 120.500 0.097 0.000 2.388 178 R HA 0.395 4.736 4.340 0.002 0.000 0.314 178 R C -1.522 174.796 176.300 0.030 0.000 0.959 178 R CA -0.549 55.471 56.100 -0.133 0.000 0.851 178 R CB 0.809 30.824 30.300 -0.476 0.000 1.168 178 R HN 0.755 nan 8.270 nan 0.000 0.472 179 L N 4.261 125.506 121.223 0.037 0.000 2.295 179 L HA 0.191 4.532 4.340 0.002 0.000 0.288 179 L C 0.416 177.386 176.870 0.167 0.000 1.079 179 L CA -0.523 54.392 54.840 0.125 0.000 0.830 179 L CB 0.699 42.851 42.059 0.156 0.000 1.200 179 L HN 0.541 nan 8.230 nan 0.000 0.438 180 D N 3.252 123.808 120.400 0.259 0.000 2.414 180 D HA -0.020 4.621 4.640 0.002 0.000 0.242 180 D C 0.491 177.011 176.300 0.366 0.000 1.129 180 D CA -0.086 54.133 54.000 0.365 0.000 0.885 180 D CB 0.447 41.527 40.800 0.466 0.000 1.198 180 D HN 0.314 nan 8.370 nan 0.000 0.437 181 F N 2.713 122.764 119.950 0.168 0.000 2.861 181 F HA -0.330 4.198 4.527 0.002 0.000 0.230 181 F C 1.026 176.776 175.800 -0.083 0.000 1.020 181 F CA 0.484 58.546 58.000 0.104 0.000 0.852 181 F CB -1.395 37.730 39.000 0.208 0.000 0.724 181 F HN 0.489 nan 8.300 nan 0.000 0.843 182 A N 0.922 123.611 122.820 -0.219 0.000 2.178 182 A HA -0.145 4.176 4.320 0.002 0.000 0.218 182 A C 2.220 179.397 177.584 -0.678 0.000 1.157 182 A CA 1.278 52.937 52.037 -0.629 0.000 0.689 182 A CB -0.275 18.482 19.000 -0.405 0.000 0.787 182 A HN 0.416 nan 8.150 nan 0.000 0.465 183 R N -0.452 119.711 120.500 -0.562 0.000 2.276 183 R HA -0.028 4.313 4.340 0.002 0.000 0.203 183 R C 2.085 177.972 176.300 -0.689 0.000 1.017 183 R CA 0.786 56.605 56.100 -0.468 0.000 1.010 183 R CB -1.082 29.060 30.300 -0.265 0.000 0.900 183 R HN 0.520 nan 8.270 nan 0.000 0.469 184 G N 0.044 108.148 108.800 -1.160 0.000 2.471 184 G HA2 -0.177 3.784 3.960 0.002 0.000 0.219 184 G HA3 -0.177 3.784 3.960 0.002 0.000 0.219 184 G C 0.216 175.061 174.900 -0.093 0.000 1.125 184 G CA 0.815 45.464 45.100 -0.753 0.000 0.775 184 G HN 0.375 nan 8.290 nan 0.000 0.548 185 Y N -1.340 118.896 120.300 -0.108 0.000 2.615 185 Y HA 0.668 5.218 4.550 0.001 0.000 0.341 185 Y C 0.126 176.053 175.900 0.044 0.000 1.089 185 Y CA -1.702 56.401 58.100 0.005 0.000 1.049 185 Y CB 0.458 38.921 38.460 0.005 0.000 1.296 185 Y HN 0.022 nan 8.280 nan 0.000 0.470 186 S N 0.865 116.706 115.700 0.235 0.000 2.584 186 S HA 0.182 4.653 4.470 0.002 0.000 0.270 186 S C -1.878 172.786 174.600 0.108 0.000 1.346 186 S CA -0.690 57.586 58.200 0.126 0.000 1.018 186 S CB 0.864 64.107 63.200 0.072 0.000 0.899 186 S HN 0.697 nan 8.310 nan 0.000 0.542 187 P HA -0.030 nan 4.420 nan 0.000 0.221 187 P C 0.801 177.929 177.300 -0.285 0.000 1.150 187 P CA 0.972 63.788 63.100 -0.472 0.000 0.800 187 P CB 0.025 31.117 31.700 -1.013 0.000 0.787 188 E N -0.529 119.580 120.200 -0.151 0.000 2.077 188 E HA -0.108 4.243 4.350 0.002 0.000 0.193 188 E C 2.177 178.730 176.600 -0.077 0.000 0.989 188 E CA 1.307 57.639 56.400 -0.112 0.000 0.800 188 E CB -0.764 28.893 29.700 -0.073 0.000 0.746 188 E HN 0.143 nan 8.360 nan 0.000 0.452 189 M N -0.186 119.416 119.600 0.004 0.000 2.200 189 M HA 0.039 4.520 4.480 0.002 0.000 0.265 189 M C 2.272 178.594 176.300 0.036 0.000 1.066 189 M CA 1.325 56.620 55.300 -0.009 0.000 1.127 189 M CB -1.021 31.630 32.600 0.084 0.000 1.379 189 M HN 0.166 nan 8.290 nan 0.000 0.420 190 A N 0.320 123.283 122.820 0.238 0.000 1.933 190 A HA -0.211 4.110 4.320 0.002 0.000 0.218 190 A C 2.319 179.975 177.584 0.120 0.000 1.175 190 A CA 2.003 54.249 52.037 0.349 0.000 0.628 190 A CB -0.686 18.566 19.000 0.421 0.000 0.814 190 A HN 0.504 nan 8.150 nan 0.000 0.444 191 K N -0.188 120.185 120.400 -0.045 0.000 2.063 191 K HA -0.125 4.196 4.320 0.002 0.000 0.208 191 K C 1.815 178.358 176.600 -0.095 0.000 1.048 191 K CA 1.695 57.930 56.287 -0.086 0.000 0.928 191 K CB -0.335 32.084 32.500 -0.133 0.000 0.713 191 K HN 0.237 nan 8.250 nan 0.000 0.442 192 V N 0.736 120.528 119.914 -0.204 0.000 2.252 192 V HA -0.290 3.831 4.120 0.002 0.000 0.249 192 V C 2.134 178.040 176.094 -0.312 0.000 1.056 192 V CA 1.984 64.083 62.300 -0.335 0.000 1.022 192 V CB -0.740 30.727 31.823 -0.594 0.000 0.641 192 V HN 0.313 nan 8.190 nan 0.000 0.445 193 Y N -0.432 119.860 120.300 -0.012 0.000 2.200 193 Y HA -0.086 4.466 4.550 0.002 0.000 0.290 193 Y C 2.247 178.190 175.900 0.071 0.000 1.137 193 Y CA 1.184 59.282 58.100 -0.004 0.000 1.163 193 Y CB -0.683 37.730 38.460 -0.079 0.000 0.988 193 Y HN 0.159 nan 8.280 nan 0.000 0.518 194 I N 0.009 120.714 120.570 0.226 0.000 2.090 194 I HA -0.300 3.871 4.170 0.002 0.000 0.236 194 I C 1.899 178.111 176.117 0.159 0.000 1.064 194 I CA 1.702 63.141 61.300 0.232 0.000 1.324 194 I CB -0.425 37.677 38.000 0.171 0.000 1.044 194 I HN 0.104 nan 8.210 nan 0.000 0.399 195 D N 0.941 121.386 120.400 0.076 0.000 2.182 195 D HA -0.144 4.497 4.640 0.002 0.000 0.201 195 D C 2.049 178.385 176.300 0.061 0.000 0.986 195 D CA 1.497 55.524 54.000 0.045 0.000 0.847 195 D CB -0.471 40.330 40.800 0.001 0.000 0.942 195 D HN 0.427 nan 8.370 nan 0.000 0.467 196 G N -0.673 108.168 108.800 0.068 0.000 2.920 196 G HA2 -0.055 3.906 3.960 0.002 0.000 0.208 196 G HA3 -0.055 3.906 3.960 0.002 0.000 0.208 196 G C 1.171 176.159 174.900 0.147 0.000 1.159 196 G CA 1.130 46.279 45.100 0.083 0.000 0.784 196 G HN 0.404 nan 8.290 nan 0.000 0.535 197 T N -2.706 111.976 114.554 0.213 0.000 3.058 197 T HA 0.213 4.564 4.350 0.002 0.000 0.278 197 T C 1.080 175.921 174.700 0.236 0.000 0.974 197 T CA 0.866 63.141 62.100 0.291 0.000 0.893 197 T CB -0.344 68.820 68.868 0.493 0.000 1.138 197 T HN 0.882 nan 8.240 nan 0.000 0.529 198 S N 2.218 118.009 115.700 0.153 0.000 3.247 198 S HA -0.104 4.367 4.470 0.002 0.000 0.341 198 S C -1.864 172.730 174.600 -0.010 0.000 0.924 198 S CA 0.090 58.330 58.200 0.067 0.000 1.323 198 S CB -1.859 61.367 63.200 0.042 0.000 0.918 198 S HN 0.669 nan 8.310 nan 0.000 0.523 199 P HA 0.358 nan 4.420 nan 0.000 0.279 199 P C 1.189 178.375 177.300 -0.189 0.000 1.252 199 P CA -0.235 62.667 63.100 -0.329 0.000 0.811 199 P CB 1.245 32.532 31.700 -0.689 0.000 1.035 200 S N 1.261 116.848 115.700 -0.187 0.000 2.419 200 S HA -0.036 4.435 4.470 0.002 0.000 0.233 200 S C 0.933 175.481 174.600 -0.087 0.000 1.016 200 S CA 0.847 58.998 58.200 -0.083 0.000 0.974 200 S CB -1.047 62.149 63.200 -0.007 0.000 0.786 200 S HN 0.550 nan 8.310 nan 0.000 0.492 201 L N -3.723 117.417 121.223 -0.138 0.000 2.710 201 L HA 0.892 5.233 4.340 0.002 0.000 0.260 201 L C -1.250 175.545 176.870 -0.125 0.000 0.993 201 L CA -0.924 53.835 54.840 -0.135 0.000 0.877 201 L CB 1.390 43.334 42.059 -0.192 0.000 1.461 201 L HN -0.003 nan 8.230 nan 0.000 0.413 202 A N 1.360 124.137 122.820 -0.072 0.000 2.745 202 A HA 0.651 4.972 4.320 0.002 0.000 0.301 202 A C -0.973 176.552 177.584 -0.098 0.000 1.188 202 A CA -0.395 51.653 52.037 0.017 0.000 0.746 202 A CB 1.136 20.249 19.000 0.189 0.000 1.207 202 A HN 1.265 nan 8.150 nan 0.000 0.432 203 V N 3.219 122.970 119.914 -0.272 0.000 2.408 203 V HA 0.631 4.752 4.120 0.002 0.000 0.267 203 V C 0.559 176.310 176.094 -0.572 0.000 1.047 203 V CA 0.304 62.266 62.300 -0.562 0.000 0.937 203 V CB 0.701 31.969 31.823 -0.925 0.000 0.999 203 V HN 1.229 nan 8.190 nan 0.000 0.472 204 A N 5.359 127.865 122.820 -0.523 0.000 2.310 204 A HA 0.511 4.832 4.320 0.002 0.000 0.299 204 A C 0.203 177.604 177.584 -0.306 0.000 1.147 204 A CA -0.563 51.215 52.037 -0.431 0.000 0.818 204 A CB 0.624 19.168 19.000 -0.759 0.000 1.096 204 A HN 0.912 nan 8.150 nan 0.000 0.495 205 E N 2.559 122.758 120.200 -0.002 0.000 1.986 205 E HA 0.394 4.745 4.350 0.002 0.000 0.264 205 E C -1.383 175.262 176.600 0.075 0.000 1.023 205 E CA -0.224 56.361 56.400 0.308 0.000 0.834 205 E CB 0.355 30.286 29.700 0.386 0.000 1.111 205 E HN 0.335 nan 8.360 nan 0.000 0.417 206 V N 6.073 125.969 119.914 -0.030 0.000 2.277 206 V HA 0.156 4.277 4.120 0.002 0.000 0.269 206 V C -0.616 175.477 176.094 -0.002 0.000 1.036 206 V CA -0.801 61.389 62.300 -0.184 0.000 0.821 206 V CB 0.102 31.612 31.823 -0.521 0.000 1.052 206 V HN 0.602 nan 8.190 nan 0.000 0.462 207 W N 5.118 126.247 121.300 -0.285 0.000 2.278 207 W HA 0.537 5.198 4.660 0.002 0.000 0.317 207 W C -0.529 175.817 176.519 -0.288 0.000 1.030 207 W CA -1.121 55.892 57.345 -0.553 0.000 1.334 207 W CB 0.963 29.958 29.460 -0.774 0.000 1.215 207 W HN 0.484 nan 8.180 nan 0.000 0.405 208 D N 3.104 123.607 120.400 0.171 0.000 2.228 208 D HA 0.099 4.740 4.640 0.002 0.000 0.247 208 D C -0.351 176.066 176.300 0.195 0.000 0.995 208 D CA -0.621 53.416 54.000 0.062 0.000 0.903 208 D CB 1.185 41.949 40.800 -0.060 0.000 1.205 208 D HN 0.175 nan 8.370 nan 0.000 0.459 209 N N 0.397 119.108 118.700 0.019 0.000 2.492 209 N HA 0.108 4.849 4.740 0.002 0.000 0.260 209 N C -0.349 175.255 175.510 0.156 0.000 1.215 209 N CA 0.109 53.142 53.050 -0.030 0.000 0.923 209 N CB 0.579 38.996 38.487 -0.116 0.000 1.092 209 N HN 0.324 nan 8.380 nan 0.000 0.448 210 M N 2.806 122.435 119.600 0.049 0.000 2.144 210 M HA 0.425 4.906 4.480 0.002 0.000 0.356 210 M C -0.454 175.866 176.300 0.034 0.000 1.217 210 M CA -0.735 54.583 55.300 0.030 0.000 1.087 210 M CB 0.705 33.290 32.600 -0.025 0.000 1.609 210 M HN 0.582 nan 8.290 nan 0.000 0.467 211 A N 3.878 126.735 122.820 0.061 0.000 2.546 211 A HA 0.401 4.722 4.320 0.002 0.000 0.243 211 A C 0.193 177.800 177.584 0.039 0.000 1.063 211 A CA 0.300 52.366 52.037 0.048 0.000 0.757 211 A CB -0.383 18.655 19.000 0.065 0.000 0.991 211 A HN 0.855 nan 8.150 nan 0.000 0.503 212 T N 0.385 114.959 114.554 0.032 0.000 2.930 212 T HA 0.761 5.112 4.350 0.002 0.000 0.290 212 T C 0.366 175.091 174.700 0.040 0.000 1.052 212 T CA -0.119 62.004 62.100 0.038 0.000 1.017 212 T CB 1.700 70.585 68.868 0.028 0.000 1.137 212 T HN 1.156 nan 8.240 nan 0.000 0.511 213 G N -0.558 108.271 108.800 0.049 0.000 2.535 213 G HA2 0.495 4.456 3.960 0.002 0.000 0.303 213 G HA3 0.495 4.456 3.960 0.002 0.000 0.303 213 G C 1.132 176.054 174.900 0.036 0.000 1.237 213 G CA -0.503 44.626 45.100 0.049 0.000 0.986 213 G HN 1.098 nan 8.290 nan 0.000 0.494 214 G N -0.308 108.511 108.800 0.032 0.000 2.499 214 G HA2 -0.187 3.774 3.960 0.002 0.000 0.221 214 G HA3 -0.187 3.774 3.960 0.002 0.000 0.221 214 G C 1.094 176.007 174.900 0.022 0.000 1.109 214 G CA 1.544 46.657 45.100 0.023 0.000 0.749 214 G HN 0.666 nan 8.290 nan 0.000 0.568 215 D N -1.086 119.332 120.400 0.030 0.000 2.339 215 D HA 0.219 4.860 4.640 0.002 0.000 0.217 215 D C 1.729 178.045 176.300 0.027 0.000 1.050 215 D CA 0.608 54.625 54.000 0.029 0.000 0.856 215 D CB -0.453 40.370 40.800 0.038 0.000 0.922 215 D HN 0.448 nan 8.370 nan 0.000 0.518 216 G N 0.212 109.028 108.800 0.026 0.000 2.199 216 G HA2 -0.313 3.648 3.960 0.002 0.000 0.254 216 G HA3 -0.313 3.648 3.960 0.002 0.000 0.254 216 G C 0.231 175.152 174.900 0.035 0.000 0.982 216 G CA 0.265 45.379 45.100 0.023 0.000 0.632 216 G HN 0.476 nan 8.290 nan 0.000 0.529 217 K N 1.976 122.400 120.400 0.040 0.000 2.185 217 K HA 0.449 4.770 4.320 0.002 0.000 0.271 217 K C -2.108 174.521 176.600 0.049 0.000 1.013 217 K CA -1.561 54.750 56.287 0.040 0.000 0.943 217 K CB 1.230 33.754 32.500 0.040 0.000 0.998 217 K HN 0.123 nan 8.250 nan 0.000 0.468 218 P HA -0.052 nan 4.420 nan 0.000 0.269 218 P C -0.885 176.444 177.300 0.049 0.000 1.209 218 P CA -0.175 62.947 63.100 0.037 0.000 0.776 218 P CB 0.478 32.183 31.700 0.009 0.000 0.876 219 N N 1.025 119.761 118.700 0.059 0.000 2.453 219 N HA -0.055 4.686 4.740 0.002 0.000 0.253 219 N C 1.050 176.628 175.510 0.113 0.000 1.252 219 N CA -0.110 53.005 53.050 0.109 0.000 0.917 219 N CB -0.140 38.406 38.487 0.098 0.000 1.117 219 N HN 0.525 nan 8.380 nan 0.000 0.442 220 Y N 0.793 121.162 120.300 0.116 0.000 2.181 220 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 220 Y C 0.568 176.514 175.900 0.077 0.000 1.146 220 Y CA 1.212 59.400 58.100 0.146 0.000 1.164 220 Y CB 0.043 38.678 38.460 0.291 0.000 0.982 220 Y HN 0.451 nan 8.280 nan 0.000 0.515 221 D N 1.088 121.484 120.400 -0.006 0.000 2.352 221 D HA 0.046 4.687 4.640 0.002 0.000 0.245 221 D C -0.291 175.965 176.300 -0.073 0.000 1.224 221 D CA 0.096 54.046 54.000 -0.084 0.000 0.879 221 D CB 0.680 41.553 40.800 0.121 0.000 1.057 221 D HN 0.375 nan 8.370 nan 0.000 0.491 222 Q N 2.668 122.372 119.800 -0.160 0.000 2.175 222 Q HA 0.074 4.415 4.340 0.002 0.000 0.225 222 Q C 0.213 176.181 176.000 -0.054 0.000 0.837 222 Q CA -0.221 55.532 55.803 -0.083 0.000 1.032 222 Q CB 0.836 29.491 28.738 -0.139 0.000 1.137 222 Q HN 0.489 nan 8.270 nan 0.000 0.483 223 D N 1.023 121.398 120.400 -0.042 0.000 2.149 223 D HA -0.131 4.510 4.640 0.002 0.000 0.198 223 D C 1.700 178.110 176.300 0.184 0.000 0.990 223 D CA 1.355 55.370 54.000 0.026 0.000 0.839 223 D CB 0.156 41.112 40.800 0.260 0.000 0.948 223 D HN 0.304 nan 8.370 nan 0.000 0.460 224 A N 0.280 123.201 122.820 0.169 0.000 1.933 224 A HA -0.245 4.076 4.320 0.002 0.000 0.218 224 A C 2.100 179.791 177.584 0.178 0.000 1.175 224 A CA 1.618 53.760 52.037 0.176 0.000 0.628 224 A CB -0.770 18.315 19.000 0.141 0.000 0.814 224 A HN 0.361 nan 8.150 nan 0.000 0.444 225 H N 0.669 119.789 119.070 0.084 0.000 2.326 225 H HA -0.089 4.468 4.556 0.002 0.000 0.301 225 H C 2.285 177.678 175.328 0.109 0.000 1.081 225 H CA 1.814 57.918 56.048 0.093 0.000 1.334 225 H CB -0.003 29.807 29.762 0.080 0.000 1.385 225 H HN 0.655 nan 8.280 nan 0.000 0.504 226 R N 0.330 120.928 120.500 0.163 0.000 2.236 226 R HA -0.056 4.285 4.340 0.002 0.000 0.208 226 R C 2.135 178.602 176.300 0.278 0.000 1.036 226 R CA 0.996 57.171 56.100 0.125 0.000 1.001 226 R CB -0.181 30.050 30.300 -0.115 0.000 0.896 226 R HN 0.171 nan 8.270 nan 0.000 0.464 227 Q N 1.867 121.882 119.800 0.360 0.000 2.079 227 Q HA -0.073 4.268 4.340 0.002 0.000 0.200 227 Q C 1.359 177.522 176.000 0.271 0.000 0.974 227 Q CA 2.007 58.077 55.803 0.445 0.000 0.840 227 Q CB -0.256 28.714 28.738 0.386 0.000 0.898 227 Q HN 0.565 nan 8.270 nan 0.000 0.430 228 N N -0.645 118.158 118.700 0.172 0.000 2.061 228 N HA -0.175 4.566 4.740 0.002 0.000 0.193 228 N C 1.660 177.276 175.510 0.176 0.000 1.030 228 N CA 1.377 54.503 53.050 0.126 0.000 0.856 228 N CB -0.162 38.338 38.487 0.023 0.000 1.023 228 N HN 0.240 nan 8.380 nan 0.000 0.424 229 L N 0.581 121.895 121.223 0.152 0.000 2.056 229 L HA -0.130 4.211 4.340 0.002 0.000 0.207 229 L C 2.316 179.366 176.870 0.299 0.000 1.078 229 L CA 0.754 55.704 54.840 0.183 0.000 0.749 229 L CB -0.441 41.696 42.059 0.130 0.000 0.901 229 L HN 0.054 nan 8.230 nan 0.000 0.433 230 V N 0.316 120.447 119.914 0.361 0.000 2.343 230 V HA -0.310 3.811 4.120 0.002 0.000 0.247 230 V C 2.035 178.380 176.094 0.417 0.000 1.051 230 V CA 2.219 64.810 62.300 0.485 0.000 1.036 230 V CB -0.809 31.324 31.823 0.517 0.000 0.654 230 V HN 0.525 nan 8.190 nan 0.000 0.451 231 N N -1.396 117.489 118.700 0.309 0.000 2.120 231 N HA -0.260 4.481 4.740 0.002 0.000 0.188 231 N C 1.695 177.333 175.510 0.214 0.000 1.024 231 N CA 1.597 54.783 53.050 0.227 0.000 0.852 231 N CB -0.250 38.340 38.487 0.173 0.000 1.003 231 N HN 0.648 nan 8.380 nan 0.000 0.424 232 W N 1.779 123.122 121.300 0.071 0.000 2.355 232 W HA -0.165 4.497 4.660 0.002 0.000 0.309 232 W C 1.928 178.450 176.519 0.006 0.000 1.206 232 W CA 0.996 58.356 57.345 0.025 0.000 1.284 232 W CB -0.362 29.099 29.460 0.001 0.000 1.145 232 W HN -0.230 nan 8.180 nan 0.000 0.502 233 V N 0.821 120.951 119.914 0.360 0.000 2.343 233 V HA -0.324 3.797 4.120 0.002 0.000 0.247 233 V C 2.043 178.123 176.094 -0.023 0.000 1.051 233 V CA 2.333 64.682 62.300 0.082 0.000 1.036 233 V CB -1.027 30.655 31.823 -0.234 0.000 0.654 233 V HN 0.096 nan 8.190 nan 0.000 0.451 234 D N 0.227 120.730 120.400 0.172 0.000 2.104 234 D HA -0.159 4.482 4.640 0.002 0.000 0.194 234 D C 2.274 178.576 176.300 0.003 0.000 0.994 234 D CA 1.310 55.421 54.000 0.186 0.000 0.830 234 D CB -0.204 40.722 40.800 0.211 0.000 0.959 234 D HN 0.426 nan 8.370 nan 0.000 0.452 235 K N 0.175 120.520 120.400 -0.092 0.000 2.211 235 K HA -0.026 4.295 4.320 0.002 0.000 0.203 235 K C 1.873 178.298 176.600 -0.292 0.000 1.050 235 K CA 0.203 56.382 56.287 -0.181 0.000 0.945 235 K CB 0.104 32.478 32.500 -0.210 0.000 0.732 235 K HN 0.009 nan 8.250 nan 0.000 0.451 236 V N -0.071 119.577 119.914 -0.444 0.000 3.461 236 V HA 0.027 4.148 4.120 0.002 0.000 0.267 236 V C 1.098 177.056 176.094 -0.226 0.000 1.186 236 V CA 1.552 63.568 62.300 -0.473 0.000 1.154 236 V CB 0.455 31.772 31.823 -0.843 0.000 0.802 236 V HN 0.635 nan 8.190 nan 0.000 0.474 237 G N -2.232 106.485 108.800 -0.139 0.000 2.485 237 G HA2 0.138 4.099 3.960 0.002 0.000 0.181 237 G HA3 0.138 4.099 3.960 0.002 0.000 0.181 237 G C 0.956 175.865 174.900 0.015 0.000 0.999 237 G CA 0.235 45.302 45.100 -0.054 0.000 0.721 237 G HN 1.525 nan 8.290 nan 0.000 0.486 238 G N 0.344 109.163 108.800 0.031 0.000 2.552 238 G HA2 0.157 4.118 3.960 0.002 0.000 0.265 238 G HA3 0.157 4.118 3.960 0.002 0.000 0.265 238 G C 1.508 176.495 174.900 0.144 0.000 1.234 238 G CA 2.111 47.326 45.100 0.192 0.000 0.944 238 G HN 1.842 nan 8.290 nan 0.000 0.568 239 A N -0.780 122.252 122.820 0.354 0.000 1.948 239 A HA 0.177 4.498 4.320 0.002 0.000 0.220 239 A C 3.019 180.671 177.584 0.114 0.000 1.177 239 A CA 3.824 56.021 52.037 0.266 0.000 0.636 239 A CB -1.042 18.134 19.000 0.292 0.000 0.815 239 A HN 2.366 nan 8.150 nan 0.000 0.449 240 A N -0.775 122.097 122.820 0.087 0.000 1.969 240 A HA 0.132 4.453 4.320 0.002 0.000 0.218 240 A C 1.738 179.335 177.584 0.022 0.000 1.169 240 A CA 1.209 53.274 52.037 0.047 0.000 0.635 240 A CB -0.726 18.297 19.000 0.038 0.000 0.810 240 A HN 0.596 nan 8.150 nan 0.000 0.445 241 S N -1.041 114.665 115.700 0.009 0.000 2.585 241 S HA 0.410 4.881 4.470 0.002 0.000 0.273 241 S C 1.092 175.681 174.600 -0.019 0.000 1.339 241 S CA 0.022 58.216 58.200 -0.011 0.000 1.028 241 S CB 1.134 64.312 63.200 -0.035 0.000 0.906 241 S HN 0.802 nan 8.310 nan 0.000 0.528 242 A N 3.776 126.592 122.820 -0.007 0.000 2.208 242 A HA 0.357 4.678 4.320 0.002 0.000 0.209 242 A C 1.176 178.745 177.584 -0.024 0.000 1.161 242 A CA 0.430 52.456 52.037 -0.019 0.000 0.782 242 A CB -0.957 18.038 19.000 -0.008 0.000 0.816 242 A HN 0.988 nan 8.150 nan 0.000 0.477 243 G N 0.215 109.018 108.800 0.004 0.000 2.491 243 G HA2 0.468 4.429 3.960 0.002 0.000 0.242 243 G HA3 0.468 4.429 3.960 0.002 0.000 0.242 243 G C -0.165 174.727 174.900 -0.012 0.000 1.266 243 G CA 0.311 45.447 45.100 0.061 0.000 0.844 243 G HN 0.656 nan 8.290 nan 0.000 0.571 244 M N 0.106 119.692 119.600 -0.024 0.000 2.924 244 M HA 0.735 5.216 4.480 0.002 0.000 0.271 244 M C -0.989 175.157 176.300 -0.257 0.000 1.280 244 M CA -1.188 54.014 55.300 -0.164 0.000 0.813 244 M CB 2.052 34.507 32.600 -0.241 0.000 1.658 244 M HN 0.715 nan 8.290 nan 0.000 0.467 245 V N -1.458 118.274 119.914 -0.302 0.000 2.876 245 V HA 0.684 4.805 4.120 0.002 0.000 0.312 245 V C -1.116 174.788 176.094 -0.316 0.000 1.085 245 V CA -0.720 61.361 62.300 -0.364 0.000 0.945 245 V CB 1.868 33.547 31.823 -0.240 0.000 1.017 245 V HN 0.766 nan 8.190 nan 0.000 0.428 246 F N 1.734 121.555 119.950 -0.216 0.000 2.495 246 F HA 0.316 4.844 4.527 0.003 0.000 0.365 246 F C 1.099 176.806 175.800 -0.156 0.000 1.090 246 F CA 0.043 57.864 58.000 -0.298 0.000 1.235 246 F CB 0.435 39.050 39.000 -0.641 0.000 1.119 246 F HN 0.705 nan 8.300 nan 0.000 0.562 247 D N 3.891 124.369 120.400 0.129 0.000 2.600 247 D HA 0.005 4.646 4.640 0.002 0.000 0.226 247 D C 1.044 177.380 176.300 0.060 0.000 1.119 247 D CA 0.253 54.310 54.000 0.095 0.000 1.051 247 D CB -0.483 40.342 40.800 0.042 0.000 1.106 247 D HN 0.330 nan 8.370 nan 0.000 0.491 248 F N 0.229 120.325 119.950 0.242 0.000 2.293 248 F HA -0.139 4.389 4.527 0.001 0.000 0.300 248 F C 2.474 178.338 175.800 0.106 0.000 1.086 248 F CA 0.880 59.000 58.000 0.200 0.000 1.375 248 F CB -0.299 38.859 39.000 0.264 0.000 1.045 248 F HN 0.205 nan 8.300 nan 0.000 0.516 249 T N -1.508 113.238 114.554 0.320 0.000 2.708 249 T HA -0.181 4.170 4.350 0.002 0.000 0.266 249 T C 2.051 176.689 174.700 -0.104 0.000 1.037 249 T CA 1.983 64.144 62.100 0.102 0.000 1.146 249 T CB -0.643 68.332 68.868 0.180 0.000 0.865 249 T HN 0.208 nan 8.240 nan 0.000 0.435 250 T N 1.510 115.992 114.554 -0.120 0.000 2.821 250 T HA -0.069 4.282 4.350 0.002 0.000 0.267 250 T C 2.040 176.518 174.700 -0.370 0.000 1.046 250 T CA 1.349 63.323 62.100 -0.210 0.000 1.139 250 T CB -0.191 68.598 68.868 -0.132 0.000 0.871 250 T HN 0.293 nan 8.240 nan 0.000 0.454 251 K N 1.535 121.638 120.400 -0.494 0.000 2.002 251 K HA -0.004 4.317 4.320 0.002 0.000 0.209 251 K C 2.345 178.470 176.600 -0.792 0.000 1.048 251 K CA 1.966 57.788 56.287 -0.774 0.000 0.930 251 K CB -1.130 30.704 32.500 -1.109 0.000 0.714 251 K HN 0.265 nan 8.250 nan 0.000 0.438 252 G N 0.931 109.311 108.800 -0.699 0.000 2.421 252 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 252 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 252 G C 1.686 176.316 174.900 -0.451 0.000 1.171 252 G CA 1.123 45.805 45.100 -0.697 0.000 0.775 252 G HN 0.341 nan 8.290 nan 0.000 0.543 253 I N -0.051 120.298 120.570 -0.368 0.000 2.179 253 I HA -0.118 4.053 4.170 0.002 0.000 0.242 253 I C 2.593 178.439 176.117 -0.451 0.000 1.088 253 I CA 0.620 61.703 61.300 -0.362 0.000 1.357 253 I CB -0.249 37.549 38.000 -0.338 0.000 1.051 253 I HN 0.142 nan 8.210 nan 0.000 0.409 254 L N 1.238 122.168 121.223 -0.489 0.000 2.083 254 L HA -0.213 4.128 4.340 0.002 0.000 0.209 254 L C 2.058 178.581 176.870 -0.578 0.000 1.083 254 L CA 1.817 56.345 54.840 -0.520 0.000 0.752 254 L CB -0.958 40.841 42.059 -0.434 0.000 0.899 254 L HN 0.184 nan 8.230 nan 0.000 0.433 255 N N -0.178 118.139 118.700 -0.638 0.000 2.094 255 N HA -0.180 4.561 4.740 0.002 0.000 0.191 255 N C 1.744 176.876 175.510 -0.630 0.000 1.023 255 N CA 1.789 54.366 53.050 -0.789 0.000 0.857 255 N CB -0.343 37.686 38.487 -0.763 0.000 1.013 255 N HN 0.546 nan 8.380 nan 0.000 0.426 256 A N 0.084 122.619 122.820 -0.476 0.000 1.903 256 A HA 0.300 4.621 4.320 0.002 0.000 0.213 256 A C 2.263 179.600 177.584 -0.411 0.000 1.185 256 A CA 1.309 53.124 52.037 -0.369 0.000 0.628 256 A CB -0.863 17.968 19.000 -0.282 0.000 0.830 256 A HN 0.272 nan 8.150 nan 0.000 0.446 257 A N 0.356 122.890 122.820 -0.478 0.000 1.948 257 A HA -0.119 4.202 4.320 0.002 0.000 0.220 257 A C 2.225 179.558 177.584 -0.418 0.000 1.177 257 A CA 2.371 54.104 52.037 -0.508 0.000 0.636 257 A CB -1.361 17.311 19.000 -0.548 0.000 0.815 257 A HN 1.176 nan 8.150 nan 0.000 0.449 258 V N -2.664 116.998 119.914 -0.419 0.000 2.913 258 V HA -0.038 4.083 4.120 0.002 0.000 0.260 258 V C 0.679 176.632 176.094 -0.235 0.000 1.098 258 V CA 1.395 63.507 62.300 -0.314 0.000 1.121 258 V CB -0.730 30.885 31.823 -0.346 0.000 0.714 258 V HN 0.392 nan 8.190 nan 0.000 0.487 259 E N 1.938 121.986 120.200 -0.253 0.000 2.594 259 E HA 0.299 4.650 4.350 0.002 0.000 0.300 259 E C 1.533 178.066 176.600 -0.112 0.000 1.568 259 E CA 0.480 56.781 56.400 -0.165 0.000 1.811 259 E CB -0.425 29.177 29.700 -0.163 0.000 1.458 259 E HN 0.847 nan 8.360 nan 0.000 0.470 260 G N 1.715 110.459 108.800 -0.093 0.000 2.179 260 G HA2 -0.323 3.638 3.960 0.002 0.000 0.257 260 G HA3 -0.323 3.638 3.960 0.002 0.000 0.257 260 G C 0.251 175.135 174.900 -0.027 0.000 1.010 260 G CA 0.229 45.310 45.100 -0.031 0.000 0.736 260 G HN 0.430 nan 8.290 nan 0.000 0.513 261 E N -0.554 119.529 120.200 -0.194 0.000 3.858 261 E HA 0.322 4.673 4.350 0.002 0.000 0.208 261 E C 1.573 177.718 176.600 -0.760 0.000 1.041 261 E CA -0.501 55.606 56.400 -0.488 0.000 1.368 261 E CB 0.248 29.616 29.700 -0.553 0.000 1.176 261 E HN 0.407 nan 8.360 nan 0.000 0.448 262 L N 1.104 122.129 121.223 -0.330 0.000 2.633 262 L HA -0.049 4.292 4.340 0.002 0.000 0.235 262 L C 2.000 178.836 176.870 -0.057 0.000 1.163 262 L CA 0.563 55.275 54.840 -0.213 0.000 0.859 262 L CB -0.487 41.564 42.059 -0.012 0.000 0.973 262 L HN 0.549 nan 8.230 nan 0.000 0.451 263 W N -0.320 121.047 121.300 0.111 0.000 2.699 263 W HA -0.035 4.626 4.660 0.001 0.000 0.249 263 W C 1.629 178.279 176.519 0.219 0.000 1.280 263 W CA -0.222 57.239 57.345 0.193 0.000 1.345 263 W CB -0.809 28.729 29.460 0.130 0.000 1.128 263 W HN 0.143 nan 8.180 nan 0.000 0.642 264 R N 1.105 121.420 120.500 -0.310 0.000 2.235 264 R HA 0.038 4.379 4.340 0.002 0.000 0.213 264 R C 1.747 177.989 176.300 -0.096 0.000 1.059 264 R CA 0.592 56.586 56.100 -0.176 0.000 0.997 264 R CB -0.358 29.591 30.300 -0.586 0.000 0.884 264 R HN 0.228 nan 8.270 nan 0.000 0.462 265 L N 1.258 122.412 121.223 -0.114 0.000 2.718 265 L HA 0.243 4.584 4.340 0.002 0.000 0.242 265 L C 0.245 177.163 176.870 0.079 0.000 1.203 265 L CA 0.222 54.967 54.840 -0.159 0.000 1.011 265 L CB -0.259 41.495 42.059 -0.508 0.000 1.250 265 L HN 0.167 nan 8.230 nan 0.000 0.437 266 I N -0.398 120.229 120.570 0.096 0.000 2.785 266 I HA 0.186 4.357 4.170 0.002 0.000 0.293 266 I C -1.573 174.604 176.117 0.100 0.000 1.446 266 I CA -0.765 60.581 61.300 0.076 0.000 1.028 266 I CB 2.406 40.369 38.000 -0.062 0.000 1.349 266 I HN 0.009 nan 8.210 nan 0.000 0.438 267 D N 6.398 126.834 120.400 0.060 0.000 2.387 267 D HA 0.489 5.130 4.640 0.002 0.000 0.255 267 D C -2.325 174.082 176.300 0.178 0.000 1.081 267 D CA -2.077 51.987 54.000 0.106 0.000 0.994 267 D CB 0.664 41.469 40.800 0.009 0.000 1.127 267 D HN 0.185 nan 8.370 nan 0.000 0.513 268 P HA -0.118 nan 4.420 nan 0.000 0.223 268 P C 0.779 178.155 177.300 0.126 0.000 1.144 268 P CA 1.099 64.304 63.100 0.175 0.000 0.783 268 P CB 0.131 31.943 31.700 0.187 0.000 0.771 269 Q N -1.973 117.908 119.800 0.135 0.000 2.360 269 Q HA 0.218 4.559 4.340 0.002 0.000 0.202 269 Q C 1.484 177.543 176.000 0.097 0.000 0.915 269 Q CA 0.810 56.685 55.803 0.120 0.000 0.943 269 Q CB -0.326 28.508 28.738 0.159 0.000 1.064 269 Q HN 0.262 nan 8.270 nan 0.000 0.511 270 G N 1.237 110.087 108.800 0.082 0.000 2.132 270 G HA2 -0.268 3.693 3.960 0.002 0.000 0.234 270 G HA3 -0.268 3.693 3.960 0.002 0.000 0.234 270 G C -0.007 174.939 174.900 0.078 0.000 0.989 270 G CA 0.284 45.420 45.100 0.059 0.000 0.676 270 G HN 0.285 nan 8.290 nan 0.000 0.522 271 K N -0.031 120.426 120.400 0.097 0.000 2.258 271 K HA 0.794 5.115 4.320 0.002 0.000 0.236 271 K C 0.719 177.373 176.600 0.091 0.000 1.008 271 K CA -0.364 55.989 56.287 0.109 0.000 0.869 271 K CB 1.558 34.148 32.500 0.150 0.000 1.171 271 K HN 0.574 nan 8.250 nan 0.000 0.447 272 A N 2.267 125.152 122.820 0.108 0.000 2.531 272 A HA 0.086 4.407 4.320 0.002 0.000 0.236 272 A C -1.500 176.059 177.584 -0.041 0.000 1.062 272 A CA -0.697 51.401 52.037 0.101 0.000 0.760 272 A CB -0.296 18.790 19.000 0.144 0.000 0.995 272 A HN 0.558 nan 8.150 nan 0.000 0.501 273 P HA 0.023 nan 4.420 nan 0.000 0.236 273 P C 0.880 177.999 177.300 -0.303 0.000 1.177 273 P CA 1.268 64.220 63.100 -0.247 0.000 0.773 273 P CB 0.177 31.712 31.700 -0.274 0.000 0.878 274 G N -0.053 108.627 108.800 -0.199 0.000 2.531 274 G HA2 0.254 4.215 3.960 0.002 0.000 0.281 274 G HA3 0.254 4.215 3.960 0.002 0.000 0.281 274 G C 1.108 175.914 174.900 -0.157 0.000 1.382 274 G CA -0.379 44.623 45.100 -0.163 0.000 1.045 274 G HN -0.148 nan 8.290 nan 0.000 0.533 275 V N 0.610 120.505 119.914 -0.032 0.000 2.469 275 V HA -0.237 3.884 4.120 0.002 0.000 0.251 275 V C 2.796 178.957 176.094 0.113 0.000 1.064 275 V CA 2.266 64.610 62.300 0.073 0.000 1.066 275 V CB -0.702 31.197 31.823 0.128 0.000 0.667 275 V HN 0.681 nan 8.190 nan 0.000 0.461 276 M N 0.648 120.286 119.600 0.064 0.000 2.143 276 M HA -0.206 4.275 4.480 0.002 0.000 0.258 276 M C 1.863 178.232 176.300 0.115 0.000 1.071 276 M CA 2.423 57.775 55.300 0.085 0.000 1.088 276 M CB -0.507 32.126 32.600 0.055 0.000 1.360 276 M HN 0.428 nan 8.290 nan 0.000 0.404 277 G N -1.524 107.313 108.800 0.062 0.000 2.511 277 G HA2 -0.162 3.799 3.960 0.002 0.000 0.217 277 G HA3 -0.162 3.799 3.960 0.002 0.000 0.217 277 G C 0.745 175.827 174.900 0.304 0.000 1.133 277 G CA 0.135 45.295 45.100 0.100 0.000 0.792 277 G HN 0.546 nan 8.290 nan 0.000 0.539 278 W N -2.211 119.157 121.300 0.114 0.000 2.792 278 W HA 0.467 5.129 4.660 0.002 0.000 0.262 278 W C 0.129 176.736 176.519 0.147 0.000 1.212 278 W CA -1.058 56.347 57.345 0.100 0.000 1.433 278 W CB 0.189 29.715 29.460 0.110 0.000 1.004 278 W HN 0.114 nan 8.180 nan 0.000 0.608 279 W N 3.389 124.846 121.300 0.263 0.000 1.375 279 W HA 0.260 4.920 4.660 -0.001 0.000 0.310 279 W C -1.703 174.881 176.519 0.108 0.000 0.887 279 W CA -2.564 54.877 57.345 0.160 0.000 1.672 279 W CB -0.043 29.512 29.460 0.158 0.000 1.824 279 W HN -0.268 nan 8.180 nan 0.000 0.448 280 P HA -0.239 nan 4.420 nan 0.000 0.217 280 P C 1.396 178.783 177.300 0.145 0.000 1.151 280 P CA 2.717 65.936 63.100 0.198 0.000 0.849 280 P CB 0.073 31.864 31.700 0.152 0.000 0.787 281 A N -0.250 122.695 122.820 0.207 0.000 2.125 281 A HA -0.114 4.207 4.320 0.002 0.000 0.219 281 A C 1.968 179.519 177.584 -0.054 0.000 1.156 281 A CA 1.351 53.448 52.037 0.101 0.000 0.671 281 A CB -0.597 18.513 19.000 0.184 0.000 0.794 281 A HN 0.098 nan 8.150 nan 0.000 0.459 282 K N -0.766 119.548 120.400 -0.143 0.000 2.387 282 K HA 0.362 4.683 4.320 0.002 0.000 0.203 282 K C -0.019 176.479 176.600 -0.170 0.000 1.030 282 K CA 0.543 56.645 56.287 -0.309 0.000 1.099 282 K CB 0.524 32.568 32.500 -0.760 0.000 0.863 282 K HN 0.317 nan 8.250 nan 0.000 0.529 283 A N 1.540 124.323 122.820 -0.061 0.000 2.253 283 A HA 0.446 4.767 4.320 0.002 0.000 0.316 283 A C -0.172 177.390 177.584 -0.037 0.000 1.327 283 A CA -0.470 51.553 52.037 -0.023 0.000 0.917 283 A CB 0.562 19.592 19.000 0.049 0.000 1.162 283 A HN -0.050 nan 8.150 nan 0.000 0.535 284 V N 4.256 124.131 119.914 -0.064 0.000 2.334 284 V HA 0.302 4.423 4.120 0.002 0.000 0.267 284 V C 0.869 177.047 176.094 0.139 0.000 1.040 284 V CA -0.039 62.249 62.300 -0.020 0.000 0.866 284 V CB 0.641 32.363 31.823 -0.167 0.000 1.019 284 V HN 0.990 nan 8.190 nan 0.000 0.468 285 T N 2.841 117.462 114.554 0.111 0.000 2.899 285 T HA 0.793 5.144 4.350 0.002 0.000 0.284 285 T C -0.606 174.222 174.700 0.213 0.000 1.004 285 T CA -0.427 61.738 62.100 0.108 0.000 1.043 285 T CB 1.404 70.259 68.868 -0.021 0.000 1.013 285 T HN 0.678 nan 8.240 nan 0.000 0.518 286 F N -1.434 118.394 119.950 -0.204 0.000 2.719 286 F HA 0.621 5.149 4.527 0.001 0.000 0.309 286 F C -0.254 175.303 175.800 -0.406 0.000 1.138 286 F CA -1.529 56.317 58.000 -0.256 0.000 0.943 286 F CB 0.444 39.286 39.000 -0.264 0.000 1.304 286 F HN 0.272 nan 8.300 nan 0.000 0.445 287 V N -0.210 119.406 119.914 -0.497 0.000 2.685 287 V HA 0.231 4.352 4.120 0.002 0.000 0.244 287 V C -0.248 175.565 176.094 -0.468 0.000 1.054 287 V CA 1.351 63.161 62.300 -0.817 0.000 1.076 287 V CB -0.340 30.738 31.823 -1.242 0.000 0.725 287 V HN 0.817 nan 8.190 nan 0.000 0.467 288 D N -1.177 119.118 120.400 -0.175 0.000 2.683 288 D HA 0.324 4.965 4.640 0.002 0.000 0.246 288 D C -1.311 174.643 176.300 -0.576 0.000 1.238 288 D CA -0.313 53.547 54.000 -0.234 0.000 0.759 288 D CB 2.195 42.822 40.800 -0.287 0.000 1.349 288 D HN 0.382 nan 8.370 nan 0.000 0.426 289 N N -1.512 116.756 118.700 -0.720 0.000 3.167 289 N HA 0.189 4.930 4.740 0.002 0.000 0.323 289 N C 1.095 176.074 175.510 -0.885 0.000 1.478 289 N CA -0.434 52.058 53.050 -0.931 0.000 0.753 289 N CB 0.111 38.255 38.487 -0.572 0.000 1.721 289 N HN 0.387 nan 8.380 nan 0.000 0.618 290 H N -1.635 117.123 119.070 -0.521 0.000 2.489 290 H HA 0.009 4.566 4.556 0.002 0.000 0.293 290 H C -0.298 174.909 175.328 -0.202 0.000 1.066 290 H CA 1.370 57.304 56.048 -0.191 0.000 1.305 290 H CB -0.207 29.531 29.762 -0.039 0.000 1.386 290 H HN 0.519 nan 8.280 nan 0.000 0.551 291 D N 0.874 120.797 120.400 -0.794 0.000 2.202 291 D HA -0.084 4.557 4.640 0.002 0.000 0.214 291 D C 2.384 178.581 176.300 -0.171 0.000 0.967 291 D CA 2.440 56.146 54.000 -0.490 0.000 0.871 291 D CB -0.316 40.300 40.800 -0.306 0.000 1.020 291 D HN 0.588 nan 8.370 nan 0.000 0.474 292 T N -1.399 113.106 114.554 -0.082 0.000 2.857 292 T HA 0.083 4.434 4.350 0.002 0.000 0.266 292 T C 1.361 176.079 174.700 0.029 0.000 1.048 292 T CA 1.123 63.288 62.100 0.109 0.000 1.139 292 T CB -0.133 68.846 68.868 0.186 0.000 0.874 292 T HN 0.095 nan 8.240 nan 0.000 0.455 293 G N -0.049 108.678 108.800 -0.122 0.000 3.099 293 G HA2 0.510 4.471 3.960 0.002 0.000 0.151 293 G HA3 0.510 4.471 3.960 0.002 0.000 0.151 293 G C 0.088 175.007 174.900 0.032 0.000 1.265 293 G CA 0.154 45.229 45.100 -0.042 0.000 0.981 293 G HN 0.596 nan 8.290 nan 0.000 0.601 294 S N -2.170 113.650 115.700 0.199 0.000 3.118 294 S HA -0.302 4.169 4.470 0.002 0.000 0.631 294 S C 1.781 176.525 174.600 0.240 0.000 2.944 294 S CA 2.805 61.199 58.200 0.322 0.000 3.398 294 S CB -1.567 61.850 63.200 0.361 0.000 0.312 294 S HN 1.957 nan 8.310 nan 0.000 1.625 295 T N -0.354 114.356 114.554 0.260 0.000 3.148 295 T HA 0.208 4.559 4.350 0.002 0.000 0.253 295 T C 1.505 176.272 174.700 0.111 0.000 1.134 295 T CA 1.212 63.444 62.100 0.219 0.000 1.051 295 T CB -0.149 68.900 68.868 0.301 0.000 0.959 295 T HN 0.556 nan 8.240 nan 0.000 0.525 296 Q N 0.957 120.735 119.800 -0.036 0.000 2.204 296 Q HA 0.381 4.722 4.340 0.002 0.000 0.198 296 Q C 1.451 177.411 176.000 -0.068 0.000 0.946 296 Q CA 0.401 56.091 55.803 -0.188 0.000 0.859 296 Q CB -0.181 28.256 28.738 -0.502 0.000 0.946 296 Q HN 0.663 nan 8.270 nan 0.000 0.474 297 A N 0.985 123.800 122.820 -0.008 0.000 2.415 297 A HA -0.246 4.075 4.320 0.002 0.000 0.292 297 A C 0.892 178.516 177.584 0.066 0.000 1.452 297 A CA 0.732 52.804 52.037 0.058 0.000 0.750 297 A CB -1.763 17.292 19.000 0.092 0.000 1.099 297 A HN 0.440 nan 8.150 nan 0.000 0.391 298 M N -2.135 117.507 119.600 0.071 0.000 2.419 298 M HA 0.061 4.542 4.480 0.002 0.000 0.264 298 M C 0.807 177.256 176.300 0.247 0.000 1.082 298 M CA 1.204 56.557 55.300 0.090 0.000 1.119 298 M CB 0.228 32.872 32.600 0.073 0.000 1.398 298 M HN 0.758 nan 8.290 nan 0.000 0.453 299 W N 1.464 122.812 121.300 0.079 0.000 0.818 299 W HA 0.279 4.939 4.660 0.001 0.000 0.322 299 W C -2.945 173.605 176.519 0.050 0.000 0.895 299 W CA -2.383 55.013 57.345 0.084 0.000 1.174 299 W CB 0.316 29.893 29.460 0.195 0.000 1.212 299 W HN -0.172 nan 8.180 nan 0.000 0.497 300 P HA 0.061 nan 4.420 nan 0.000 0.269 300 P C -0.247 177.079 177.300 0.044 0.000 1.209 300 P CA 0.152 63.328 63.100 0.126 0.000 0.776 300 P CB 1.008 32.807 31.700 0.166 0.000 0.876 301 F N 3.829 123.720 119.950 -0.099 0.000 2.443 301 F HA 0.286 4.814 4.527 0.002 0.000 0.353 301 F C -1.694 174.071 175.800 -0.059 0.000 1.101 301 F CA -2.183 55.710 58.000 -0.178 0.000 1.226 301 F CB 0.098 38.950 39.000 -0.246 0.000 1.140 301 F HN 0.214 nan 8.300 nan 0.000 0.557 302 P HA -0.090 nan 4.420 nan 0.000 0.253 302 P C 0.456 177.851 177.300 0.158 0.000 1.170 302 P CA 0.661 63.692 63.100 -0.115 0.000 0.806 302 P CB 0.291 31.819 31.700 -0.287 0.000 0.775 303 S N 2.794 118.656 115.700 0.269 0.000 2.402 303 S HA -0.237 4.234 4.470 0.002 0.000 0.233 303 S C 1.382 176.253 174.600 0.452 0.000 1.030 303 S CA 1.644 60.138 58.200 0.490 0.000 1.003 303 S CB -0.657 62.802 63.200 0.431 0.000 0.813 303 S HN 0.534 nan 8.310 nan 0.000 0.477 304 D N 0.932 121.487 120.400 0.259 0.000 2.349 304 D HA -0.011 4.630 4.640 0.002 0.000 0.224 304 D C 1.046 177.467 176.300 0.202 0.000 1.029 304 D CA 0.408 54.540 54.000 0.219 0.000 0.879 304 D CB -0.206 40.670 40.800 0.127 0.000 0.906 304 D HN 0.537 nan 8.370 nan 0.000 0.528 305 K N 0.283 120.808 120.400 0.209 0.000 2.469 305 K HA 0.179 4.500 4.320 0.002 0.000 0.204 305 K C 1.557 178.312 176.600 0.258 0.000 1.047 305 K CA -0.149 56.247 56.287 0.181 0.000 1.072 305 K CB 1.524 34.072 32.500 0.080 0.000 0.863 305 K HN -0.118 nan 8.250 nan 0.000 0.530 306 V N 1.344 121.392 119.914 0.223 0.000 2.282 306 V HA -0.312 3.809 4.120 0.002 0.000 0.249 306 V C 2.239 178.127 176.094 -0.343 0.000 1.057 306 V CA 1.691 63.906 62.300 -0.143 0.000 1.032 306 V CB -0.303 31.386 31.823 -0.222 0.000 0.645 306 V HN 0.432 nan 8.190 nan 0.000 0.447 307 M N -0.768 118.619 119.600 -0.355 0.000 2.346 307 M HA -0.185 4.296 4.480 0.002 0.000 0.263 307 M C 2.161 178.234 176.300 -0.378 0.000 1.064 307 M CA 1.495 56.517 55.300 -0.462 0.000 1.083 307 M CB -1.159 31.139 32.600 -0.503 0.000 1.399 307 M HN 0.490 nan 8.290 nan 0.000 0.435 308 Q N -1.218 118.485 119.800 -0.161 0.000 2.123 308 Q HA -0.053 4.288 4.340 0.002 0.000 0.199 308 Q C 2.111 178.003 176.000 -0.181 0.000 0.966 308 Q CA 1.320 57.071 55.803 -0.086 0.000 0.845 308 Q CB -0.346 28.421 28.738 0.048 0.000 0.907 308 Q HN 0.640 nan 8.270 nan 0.000 0.439 309 G N -0.076 108.518 108.800 -0.343 0.000 2.418 309 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 309 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 309 G C 0.881 175.403 174.900 -0.630 0.000 1.158 309 G CA 0.664 45.350 45.100 -0.691 0.000 0.771 309 G HN 0.276 nan 8.290 nan 0.000 0.545 310 Y N 1.076 121.119 120.300 -0.430 0.000 2.263 310 Y HA 0.188 4.739 4.550 0.001 0.000 0.292 310 Y C 3.065 178.796 175.900 -0.282 0.000 1.130 310 Y CA 0.425 58.328 58.100 -0.330 0.000 1.179 310 Y CB -0.389 37.868 38.460 -0.338 0.000 0.998 310 Y HN 0.252 nan 8.280 nan 0.000 0.532 311 A N -0.814 121.859 122.820 -0.245 0.000 1.972 311 A HA -0.243 4.078 4.320 0.002 0.000 0.219 311 A C 2.003 179.576 177.584 -0.018 0.000 1.169 311 A CA 1.641 53.548 52.037 -0.218 0.000 0.635 311 A CB -1.121 17.674 19.000 -0.341 0.000 0.810 311 A HN 0.555 nan 8.150 nan 0.000 0.446 312 Y N 1.124 121.301 120.300 -0.205 0.000 2.109 312 Y HA -0.132 4.420 4.550 0.002 0.000 0.281 312 Y C 2.198 177.937 175.900 -0.268 0.000 1.113 312 Y CA 1.896 59.816 58.100 -0.301 0.000 1.098 312 Y CB -0.473 37.730 38.460 -0.428 0.000 0.996 312 Y HN 0.365 nan 8.280 nan 0.000 0.485 313 I N -1.319 119.091 120.570 -0.267 0.000 2.361 313 I HA -0.202 3.969 4.170 0.002 0.000 0.251 313 I C 1.764 177.830 176.117 -0.085 0.000 1.133 313 I CA 1.597 62.748 61.300 -0.247 0.000 1.413 313 I CB -0.694 37.212 38.000 -0.157 0.000 1.073 313 I HN 0.240 nan 8.210 nan 0.000 0.424 314 L N 1.395 122.616 121.223 -0.004 0.000 2.376 314 L HA -0.048 4.293 4.340 0.002 0.000 0.219 314 L C 2.473 179.384 176.870 0.068 0.000 1.133 314 L CA 1.538 56.414 54.840 0.061 0.000 0.816 314 L CB -0.736 41.378 42.059 0.092 0.000 0.933 314 L HN 0.542 nan 8.230 nan 0.000 0.449 315 T N -5.856 108.746 114.554 0.080 0.000 2.990 315 T HA 0.095 4.446 4.350 0.002 0.000 0.250 315 T C 0.666 175.433 174.700 0.112 0.000 1.041 315 T CA -0.224 61.952 62.100 0.125 0.000 1.010 315 T CB -0.007 68.973 68.868 0.187 0.000 1.003 315 T HN 0.101 nan 8.240 nan 0.000 0.499 316 H N 2.441 121.422 119.070 -0.149 0.000 2.508 316 H HA 0.533 5.090 4.556 0.002 0.000 0.344 316 H C -2.242 173.021 175.328 -0.108 0.000 1.192 316 H CA -1.892 54.047 56.048 -0.181 0.000 1.290 316 H CB 0.676 30.174 29.762 -0.440 0.000 1.571 316 H HN 0.103 nan 8.280 nan 0.000 0.555 317 P HA 0.235 nan 4.420 nan 0.000 0.272 317 P C 0.015 177.332 177.300 0.029 0.000 1.254 317 P CA 0.106 63.221 63.100 0.024 0.000 0.795 317 P CB 0.425 32.143 31.700 0.029 0.000 1.022 318 G N -0.739 108.082 108.800 0.034 0.000 2.699 318 G HA2 -0.110 3.851 3.960 0.002 0.000 0.686 318 G HA3 -0.110 3.851 3.960 0.002 0.000 0.686 318 G C -0.955 173.948 174.900 0.005 0.000 1.301 318 G CA -0.676 44.438 45.100 0.024 0.000 0.816 318 G HN 0.483 nan 8.290 nan 0.000 0.595 319 I N 2.943 123.506 120.570 -0.011 0.000 2.306 319 I HA 0.312 4.483 4.170 0.002 0.000 0.288 319 I C -1.668 174.457 176.117 0.013 0.000 1.036 319 I CA -1.970 59.317 61.300 -0.022 0.000 1.221 319 I CB 1.742 39.700 38.000 -0.070 0.000 1.385 319 I HN 0.311 nan 8.210 nan 0.000 0.472 320 P HA 0.023 nan 4.420 nan 0.000 0.275 320 P C -0.843 176.532 177.300 0.124 0.000 1.227 320 P CA -0.322 62.820 63.100 0.071 0.000 0.781 320 P CB 1.608 33.349 31.700 0.068 0.000 0.906 321 C N 5.572 124.981 119.300 0.182 0.000 2.346 321 C HA 0.531 4.992 4.460 0.002 0.000 0.326 321 C C 0.139 175.288 174.990 0.265 0.000 1.224 321 C CA -0.803 58.356 59.018 0.235 0.000 1.408 321 C CB -1.189 26.723 27.740 0.287 0.000 2.089 321 C HN 0.479 nan 8.230 nan 0.000 0.456 322 I N 5.560 126.264 120.570 0.225 0.000 2.519 322 I HA 0.258 4.429 4.170 0.002 0.000 0.287 322 I C -0.037 176.042 176.117 -0.063 0.000 1.047 322 I CA -0.069 61.338 61.300 0.178 0.000 1.381 322 I CB 0.694 38.720 38.000 0.043 0.000 1.417 322 I HN 0.555 nan 8.210 nan 0.000 0.540 323 F N 6.325 126.207 119.950 -0.114 0.000 2.408 323 F HA 0.179 4.707 4.527 0.001 0.000 0.344 323 F C 0.707 176.253 175.800 -0.423 0.000 1.112 323 F CA -0.759 57.048 58.000 -0.322 0.000 1.096 323 F CB 0.594 39.397 39.000 -0.329 0.000 1.129 323 F HN 0.410 nan 8.300 nan 0.000 0.486 324 Y N 3.615 123.226 120.300 -1.148 0.000 2.002 324 Y HA -0.394 4.157 4.550 0.001 0.000 0.268 324 Y C 1.938 177.623 175.900 -0.358 0.000 1.177 324 Y CA 2.638 60.352 58.100 -0.643 0.000 1.111 324 Y CB -0.306 37.934 38.460 -0.367 0.000 0.952 324 Y HN 0.687 nan 8.280 nan 0.000 0.491 325 D N -1.027 119.037 120.400 -0.561 0.000 2.126 325 D HA -0.247 4.394 4.640 0.002 0.000 0.190 325 D C 1.992 178.260 176.300 -0.053 0.000 1.001 325 D CA 2.374 56.306 54.000 -0.114 0.000 0.841 325 D CB -0.791 39.981 40.800 -0.048 0.000 0.949 325 D HN 0.654 nan 8.370 nan 0.000 0.446 326 H N -1.541 117.357 119.070 -0.287 0.000 2.352 326 H HA -0.116 4.440 4.556 0.002 0.000 0.299 326 H C 1.898 177.141 175.328 -0.142 0.000 1.097 326 H CA 0.883 56.743 56.048 -0.312 0.000 1.311 326 H CB -0.127 29.567 29.762 -0.115 0.000 1.377 326 H HN 0.101 nan 8.280 nan 0.000 0.504 327 F N 0.091 119.900 119.950 -0.235 0.000 2.128 327 F HA -0.126 4.402 4.527 0.002 0.000 0.295 327 F C 1.414 176.922 175.800 -0.486 0.000 1.100 327 F CA 1.231 59.005 58.000 -0.376 0.000 1.260 327 F CB -0.041 38.715 39.000 -0.407 0.000 1.009 327 F HN -0.014 nan 8.300 nan 0.000 0.476 328 F N -0.502 119.340 119.950 -0.180 0.000 2.622 328 F HA 0.172 4.700 4.527 0.002 0.000 0.288 328 F C 1.805 177.546 175.800 -0.099 0.000 1.120 328 F CA 0.642 58.505 58.000 -0.229 0.000 1.423 328 F CB -0.607 38.199 39.000 -0.324 0.000 1.127 328 F HN -0.070 nan 8.300 nan 0.000 0.588 329 N N -2.135 116.673 118.700 0.180 0.000 2.348 329 N HA -0.050 4.691 4.740 0.002 0.000 0.183 329 N C 0.855 176.456 175.510 0.151 0.000 1.094 329 N CA 0.111 53.286 53.050 0.208 0.000 0.885 329 N CB 0.029 38.702 38.487 0.311 0.000 1.065 329 N HN 0.115 nan 8.380 nan 0.000 0.472 330 W N 0.666 121.826 121.300 -0.232 0.000 3.197 330 W HA 0.337 4.998 4.660 0.002 0.000 0.274 330 W C 1.315 177.392 176.519 -0.737 0.000 1.297 330 W CA 0.298 57.343 57.345 -0.501 0.000 1.662 330 W CB -0.043 28.994 29.460 -0.705 0.000 1.106 330 W HN 0.052 nan 8.180 nan 0.000 0.663 331 G N -0.583 108.053 108.800 -0.274 0.000 2.132 331 G HA2 -0.315 3.646 3.960 0.002 0.000 0.234 331 G HA3 -0.315 3.646 3.960 0.002 0.000 0.234 331 G C 0.337 175.191 174.900 -0.076 0.000 0.989 331 G CA 0.146 45.130 45.100 -0.194 0.000 0.676 331 G HN 0.146 nan 8.290 nan 0.000 0.522 332 F N 0.601 120.527 119.950 -0.040 0.000 2.693 332 F HA 0.329 4.857 4.527 0.002 0.000 0.303 332 F C 2.070 177.708 175.800 -0.270 0.000 1.097 332 F CA -0.148 57.794 58.000 -0.097 0.000 1.330 332 F CB 0.006 38.959 39.000 -0.079 0.000 1.067 332 F HN 0.316 nan 8.300 nan 0.000 0.565 333 K N 1.023 121.204 120.400 -0.364 0.000 2.015 333 K HA -0.256 4.065 4.320 0.002 0.000 0.220 333 K C 1.391 177.766 176.600 -0.374 0.000 1.055 333 K CA 2.477 58.227 56.287 -0.894 0.000 0.951 333 K CB -0.159 31.772 32.500 -0.948 0.000 0.725 333 K HN 0.077 nan 8.250 nan 0.000 0.449 334 D N 0.248 120.547 120.400 -0.167 0.000 2.117 334 D HA -0.151 4.490 4.640 0.002 0.000 0.197 334 D C 2.149 178.466 176.300 0.029 0.000 0.987 334 D CA 1.249 55.226 54.000 -0.038 0.000 0.829 334 D CB -0.181 40.614 40.800 -0.007 0.000 0.961 334 D HN 0.433 nan 8.370 nan 0.000 0.460 335 Q N -0.039 119.795 119.800 0.057 0.000 2.119 335 Q HA -0.025 4.316 4.340 0.002 0.000 0.201 335 Q C 2.436 178.464 176.000 0.047 0.000 0.972 335 Q CA 0.640 56.500 55.803 0.094 0.000 0.847 335 Q CB 0.103 28.925 28.738 0.139 0.000 0.903 335 Q HN 0.338 nan 8.270 nan 0.000 0.433 336 I N 0.424 121.005 120.570 0.019 0.000 2.252 336 I HA -0.235 3.936 4.170 0.002 0.000 0.245 336 I C 2.386 178.566 176.117 0.105 0.000 1.102 336 I CA 0.773 62.080 61.300 0.010 0.000 1.385 336 I CB -0.359 37.645 38.000 0.006 0.000 1.064 336 I HN 0.161 nan 8.210 nan 0.000 0.414 337 A N 0.924 123.847 122.820 0.173 0.000 1.877 337 A HA -0.197 4.124 4.320 0.002 0.000 0.216 337 A C 2.553 180.192 177.584 0.092 0.000 1.186 337 A CA 1.947 54.079 52.037 0.160 0.000 0.620 337 A CB -0.889 18.208 19.000 0.162 0.000 0.822 337 A HN 0.424 nan 8.150 nan 0.000 0.443 338 A N -0.431 122.434 122.820 0.076 0.000 1.940 338 A HA -0.054 4.267 4.320 0.002 0.000 0.219 338 A C 2.162 179.786 177.584 0.066 0.000 1.176 338 A CA 1.546 53.621 52.037 0.064 0.000 0.631 338 A CB -0.577 18.463 19.000 0.066 0.000 0.814 338 A HN 0.488 nan 8.150 nan 0.000 0.446 339 L N -0.795 120.468 121.223 0.067 0.000 2.093 339 L HA -0.123 4.218 4.340 0.002 0.000 0.208 339 L C 2.472 179.388 176.870 0.076 0.000 1.085 339 L CA 0.794 55.672 54.840 0.064 0.000 0.755 339 L CB -0.433 41.643 42.059 0.027 0.000 0.904 339 L HN 0.243 nan 8.230 nan 0.000 0.435 340 V N 0.019 119.983 119.914 0.083 0.000 2.358 340 V HA -0.245 3.876 4.120 0.002 0.000 0.246 340 V C 2.767 178.912 176.094 0.085 0.000 1.047 340 V CA 1.658 64.024 62.300 0.111 0.000 1.035 340 V CB -0.799 31.096 31.823 0.121 0.000 0.658 340 V HN 0.460 nan 8.190 nan 0.000 0.452 341 A N 0.105 122.958 122.820 0.055 0.000 1.917 341 A HA -0.225 4.096 4.320 0.002 0.000 0.219 341 A C 2.183 179.780 177.584 0.021 0.000 1.182 341 A CA 2.126 54.175 52.037 0.020 0.000 0.633 341 A CB -0.588 18.426 19.000 0.023 0.000 0.819 341 A HN 0.519 nan 8.150 nan 0.000 0.448 342 I N -1.211 119.387 120.570 0.047 0.000 2.226 342 I HA -0.261 3.910 4.170 0.002 0.000 0.245 342 I C 2.743 178.897 176.117 0.063 0.000 1.100 342 I CA 1.713 63.047 61.300 0.057 0.000 1.374 342 I CB -0.370 37.677 38.000 0.078 0.000 1.057 342 I HN 0.401 nan 8.210 nan 0.000 0.413 343 R N 1.448 121.995 120.500 0.079 0.000 2.080 343 R HA -0.242 4.099 4.340 0.002 0.000 0.236 343 R C 2.359 178.706 176.300 0.078 0.000 1.137 343 R CA 1.945 58.104 56.100 0.098 0.000 0.943 343 R CB -0.160 30.224 30.300 0.141 0.000 0.846 343 R HN 0.214 nan 8.270 nan 0.000 0.431 344 K N 0.374 120.784 120.400 0.017 0.000 1.985 344 K HA -0.215 4.106 4.320 0.002 0.000 0.210 344 K C 2.324 178.876 176.600 -0.080 0.000 1.047 344 K CA 1.767 57.966 56.287 -0.147 0.000 0.932 344 K CB -0.226 32.035 32.500 -0.399 0.000 0.716 344 K HN 0.081 nan 8.250 nan 0.000 0.439 345 R N 0.595 121.066 120.500 -0.048 0.000 2.133 345 R HA -0.137 4.204 4.340 0.002 0.000 0.247 345 R C 1.188 177.487 176.300 -0.002 0.000 1.151 345 R CA 1.975 58.060 56.100 -0.025 0.000 0.971 345 R CB -0.183 30.113 30.300 -0.007 0.000 0.866 345 R HN 0.302 nan 8.270 nan 0.000 0.447 346 N N -0.370 118.342 118.700 0.020 0.000 2.383 346 N HA 0.026 4.767 4.740 0.002 0.000 0.192 346 N C 0.378 175.909 175.510 0.036 0.000 1.141 346 N CA 0.909 53.980 53.050 0.034 0.000 0.851 346 N CB 0.977 39.499 38.487 0.059 0.000 0.976 346 N HN 0.508 nan 8.380 nan 0.000 0.465 347 G N 1.696 110.515 108.800 0.030 0.000 2.225 347 G HA2 -0.286 3.675 3.960 0.002 0.000 0.267 347 G HA3 -0.286 3.675 3.960 0.002 0.000 0.267 347 G C 0.138 175.077 174.900 0.065 0.000 1.024 347 G CA -0.085 45.041 45.100 0.043 0.000 0.784 347 G HN 0.346 nan 8.290 nan 0.000 0.507 348 I N 1.488 122.105 120.570 0.078 0.000 2.588 348 I HA 0.408 4.579 4.170 0.002 0.000 0.283 348 I C 1.255 177.430 176.117 0.097 0.000 1.119 348 I CA 0.860 62.206 61.300 0.077 0.000 1.419 348 I CB 0.894 38.938 38.000 0.074 0.000 1.394 348 I HN 0.391 nan 8.210 nan 0.000 0.562 349 T N 1.836 116.432 114.554 0.071 0.000 2.831 349 T HA 0.545 4.896 4.350 0.002 0.000 0.287 349 T C 0.843 175.569 174.700 0.045 0.000 1.070 349 T CA -0.254 61.885 62.100 0.064 0.000 1.010 349 T CB 1.556 70.461 68.868 0.061 0.000 1.264 349 T HN 0.505 nan 8.240 nan 0.000 0.532 350 A N 0.594 123.434 122.820 0.034 0.000 2.024 350 A HA 0.016 4.337 4.320 0.002 0.000 0.220 350 A C 2.110 179.727 177.584 0.054 0.000 1.164 350 A CA 2.173 54.230 52.037 0.033 0.000 0.643 350 A CB -1.524 17.488 19.000 0.019 0.000 0.806 350 A HN 1.205 nan 8.150 nan 0.000 0.451 351 T N -3.102 111.487 114.554 0.058 0.000 3.145 351 T HA 0.312 4.663 4.350 0.002 0.000 0.255 351 T C 0.594 175.324 174.700 0.051 0.000 1.039 351 T CA 0.325 62.466 62.100 0.068 0.000 0.928 351 T CB -0.232 68.681 68.868 0.075 0.000 1.029 351 T HN 0.128 nan 8.240 nan 0.000 0.554 352 S N 2.072 117.795 115.700 0.038 0.000 2.559 352 S HA 0.488 4.959 4.470 0.002 0.000 0.282 352 S C 0.771 175.379 174.600 0.013 0.000 1.336 352 S CA -0.357 57.857 58.200 0.024 0.000 1.037 352 S CB 0.155 63.364 63.200 0.014 0.000 0.853 352 S HN 0.808 nan 8.310 nan 0.000 0.523 353 A N 1.893 124.718 122.820 0.008 0.000 2.401 353 A HA 0.531 4.852 4.320 0.002 0.000 0.259 353 A C -0.496 177.071 177.584 -0.028 0.000 1.103 353 A CA -0.371 51.668 52.037 0.004 0.000 0.789 353 A CB -0.007 19.000 19.000 0.011 0.000 1.035 353 A HN 0.642 nan 8.150 nan 0.000 0.491 354 L N 2.347 123.554 121.223 -0.027 0.000 2.319 354 L HA 0.549 4.890 4.340 0.002 0.000 0.281 354 L C -0.179 176.675 176.870 -0.026 0.000 1.005 354 L CA -0.169 54.631 54.840 -0.067 0.000 0.828 354 L CB 1.290 43.309 42.059 -0.068 0.000 1.227 354 L HN 0.647 nan 8.230 nan 0.000 0.415 355 K N 6.611 126.983 120.400 -0.048 0.000 2.464 355 K HA 0.467 4.788 4.320 0.002 0.000 0.252 355 K C -1.018 175.550 176.600 -0.053 0.000 1.000 355 K CA -0.525 55.745 56.287 -0.029 0.000 0.951 355 K CB 0.632 33.113 32.500 -0.030 0.000 1.183 355 K HN 0.709 nan 8.250 nan 0.000 0.445 356 I N 6.372 126.934 120.570 -0.013 0.000 2.517 356 I HA -0.028 4.143 4.170 0.002 0.000 0.285 356 I C 1.093 177.191 176.117 -0.032 0.000 1.106 356 I CA -0.053 61.223 61.300 -0.039 0.000 1.402 356 I CB 0.768 38.814 38.000 0.077 0.000 1.399 356 I HN 0.636 nan 8.210 nan 0.000 0.535 357 L N 6.136 127.284 121.223 -0.124 0.000 2.416 357 L HA 0.306 4.647 4.340 0.002 0.000 0.216 357 L C 0.542 177.358 176.870 -0.089 0.000 1.098 357 L CA 0.538 55.313 54.840 -0.108 0.000 0.840 357 L CB 0.121 42.070 42.059 -0.183 0.000 0.981 357 L HN 0.623 nan 8.230 nan 0.000 0.462 358 M N -0.142 119.397 119.600 -0.102 0.000 2.365 358 M HA 0.239 4.720 4.480 0.002 0.000 0.288 358 M C -1.789 174.510 176.300 -0.000 0.000 1.152 358 M CA -0.457 54.775 55.300 -0.113 0.000 0.948 358 M CB 1.788 34.316 32.600 -0.119 0.000 1.729 358 M HN 0.209 nan 8.290 nan 0.000 0.487 359 H N 0.606 119.729 119.070 0.088 0.000 2.695 359 H HA 0.566 5.123 4.556 0.002 0.000 0.222 359 H C -1.574 173.895 175.328 0.235 0.000 1.412 359 H CA -0.729 55.452 56.048 0.220 0.000 1.347 359 H CB 0.170 30.096 29.762 0.273 0.000 1.858 359 H HN 0.570 nan 8.280 nan 0.000 0.519 360 E N 0.125 120.416 120.200 0.153 0.000 2.232 360 E HA 0.343 4.694 4.350 0.002 0.000 0.265 360 E C 1.118 177.867 176.600 0.247 0.000 1.001 360 E CA -0.598 55.904 56.400 0.171 0.000 0.870 360 E CB 1.437 31.173 29.700 0.060 0.000 1.175 360 E HN 0.541 nan 8.360 nan 0.000 0.407 361 G N 1.561 110.552 108.800 0.318 0.000 2.624 361 G HA2 -0.321 3.640 3.960 0.002 0.000 0.221 361 G HA3 -0.321 3.640 3.960 0.002 0.000 0.221 361 G C 0.790 175.771 174.900 0.135 0.000 1.169 361 G CA 1.767 47.050 45.100 0.304 0.000 0.771 361 G HN 0.710 nan 8.290 nan 0.000 0.598 362 D N -0.316 120.151 120.400 0.113 0.000 2.463 362 D HA 0.525 5.166 4.640 0.002 0.000 0.224 362 D C 0.352 176.707 176.300 0.092 0.000 1.174 362 D CA 0.279 54.328 54.000 0.082 0.000 0.829 362 D CB 0.152 40.996 40.800 0.073 0.000 0.993 362 D HN 0.424 nan 8.370 nan 0.000 0.497 363 A N 0.251 123.139 122.820 0.113 0.000 2.480 363 A HA 0.485 4.806 4.320 0.002 0.000 0.289 363 A C -2.185 175.509 177.584 0.183 0.000 1.044 363 A CA -0.941 51.170 52.037 0.125 0.000 0.761 363 A CB 0.858 19.903 19.000 0.076 0.000 1.289 363 A HN 0.197 nan 8.150 nan 0.000 0.401 364 Y N 2.595 122.938 120.300 0.072 0.000 2.331 364 Y HA 0.652 5.203 4.550 0.001 0.000 0.334 364 Y C -1.342 174.630 175.900 0.120 0.000 0.960 364 Y CA -0.744 57.418 58.100 0.103 0.000 1.130 364 Y CB 1.840 40.351 38.460 0.086 0.000 1.164 364 Y HN 0.564 nan 8.280 nan 0.000 0.458 365 V N 5.664 125.329 119.914 -0.415 0.000 2.577 365 V HA 0.906 5.027 4.120 0.002 0.000 0.303 365 V C -0.653 175.128 176.094 -0.521 0.000 1.042 365 V CA -0.461 61.640 62.300 -0.332 0.000 0.872 365 V CB 1.191 32.880 31.823 -0.224 0.000 0.998 365 V HN 0.956 nan 8.190 nan 0.000 0.423 366 A N 3.452 126.046 122.820 -0.377 0.000 2.454 366 A HA 0.875 5.196 4.320 0.002 0.000 0.302 366 A C -0.873 176.598 177.584 -0.189 0.000 1.079 366 A CA -0.635 51.231 52.037 -0.285 0.000 0.731 366 A CB 1.926 20.820 19.000 -0.177 0.000 1.299 366 A HN 0.807 nan 8.150 nan 0.000 0.413 367 E N 1.371 121.458 120.200 -0.189 0.000 2.165 367 E HA 0.549 4.900 4.350 0.002 0.000 0.266 367 E C -1.658 174.873 176.600 -0.115 0.000 0.889 367 E CA -0.540 55.758 56.400 -0.169 0.000 0.756 367 E CB 0.894 30.485 29.700 -0.182 0.000 1.131 367 E HN 0.458 nan 8.360 nan 0.000 0.411 368 I N 4.395 124.920 120.570 -0.075 0.000 2.339 368 I HA 0.159 4.330 4.170 0.002 0.000 0.290 368 I C -0.076 176.049 176.117 0.014 0.000 0.994 368 I CA -0.212 61.050 61.300 -0.063 0.000 1.191 368 I CB 1.531 39.477 38.000 -0.090 0.000 1.343 368 I HN 0.602 nan 8.210 nan 0.000 0.458 369 D N 4.987 125.394 120.400 0.011 0.000 2.882 369 D HA -0.207 4.434 4.640 0.002 0.000 0.229 369 D C 1.379 177.717 176.300 0.063 0.000 1.167 369 D CA 1.621 55.642 54.000 0.035 0.000 0.759 369 D CB -1.085 39.737 40.800 0.038 0.000 1.088 369 D HN 1.144 nan 8.370 nan 0.000 0.425 370 G N -0.436 108.413 108.800 0.082 0.000 2.212 370 G HA2 -0.432 3.529 3.960 0.002 0.000 0.267 370 G HA3 -0.432 3.529 3.960 0.002 0.000 0.267 370 G C 1.034 176.074 174.900 0.233 0.000 1.002 370 G CA 1.321 46.508 45.100 0.146 0.000 0.729 370 G HN 0.542 nan 8.290 nan 0.000 0.517 371 K N -1.700 118.838 120.400 0.230 0.000 2.474 371 K HA 0.424 4.745 4.320 0.002 0.000 0.204 371 K C 0.234 177.075 176.600 0.402 0.000 1.220 371 K CA 0.367 56.790 56.287 0.226 0.000 0.966 371 K CB 1.573 34.137 32.500 0.107 0.000 1.049 371 K HN 0.227 nan 8.250 nan 0.000 0.554 372 V N 2.082 122.199 119.914 0.338 0.000 2.577 372 V HA 0.333 4.454 4.120 0.002 0.000 0.303 372 V C -0.839 175.322 176.094 0.113 0.000 1.042 372 V CA -0.948 61.532 62.300 0.299 0.000 0.872 372 V CB 2.148 34.078 31.823 0.178 0.000 0.998 372 V HN -0.191 nan 8.190 nan 0.000 0.423 373 V N 5.233 125.177 119.914 0.051 0.000 2.513 373 V HA 0.667 4.788 4.120 0.002 0.000 0.299 373 V C -0.324 175.920 176.094 0.249 0.000 1.035 373 V CA -0.573 61.657 62.300 -0.117 0.000 0.889 373 V CB 2.030 33.480 31.823 -0.621 0.000 0.988 373 V HN 0.635 nan 8.190 nan 0.000 0.440 374 V N 5.031 125.075 119.914 0.216 0.000 2.914 374 V HA 0.820 4.941 4.120 0.002 0.000 0.314 374 V C -0.964 175.347 176.094 0.362 0.000 1.084 374 V CA -0.513 62.005 62.300 0.363 0.000 0.963 374 V CB 1.992 34.018 31.823 0.339 0.000 1.025 374 V HN 0.891 nan 8.190 nan 0.000 0.432 375 K N 6.153 126.823 120.400 0.450 0.000 2.498 375 K HA 0.597 4.918 4.320 0.002 0.000 0.254 375 K C -1.661 175.153 176.600 0.356 0.000 0.933 375 K CA -0.474 56.040 56.287 0.379 0.000 0.806 375 K CB 2.051 34.803 32.500 0.419 0.000 1.301 375 K HN 0.910 nan 8.250 nan 0.000 0.432 376 I N -1.189 119.575 120.570 0.324 0.000 2.865 376 I HA 0.905 5.076 4.170 0.002 0.000 0.302 376 I C -0.209 176.017 176.117 0.182 0.000 1.140 376 I CA -0.700 60.750 61.300 0.249 0.000 1.021 376 I CB 2.364 40.481 38.000 0.195 0.000 1.233 376 I HN 0.761 nan 8.210 nan 0.000 0.427 377 G N 2.475 111.352 108.800 0.129 0.000 2.340 377 G HA2 0.077 4.038 3.960 0.002 0.000 0.527 377 G HA3 0.077 4.038 3.960 0.002 0.000 0.527 377 G C -0.033 174.919 174.900 0.087 0.000 1.381 377 G CA -0.164 44.992 45.100 0.093 0.000 1.001 377 G HN 1.222 nan 8.290 nan 0.000 0.626 378 S N -0.748 114.996 115.700 0.073 0.000 2.496 378 S HA 0.077 4.548 4.470 0.002 0.000 0.224 378 S C 1.182 175.843 174.600 0.101 0.000 0.996 378 S CA 0.928 59.175 58.200 0.079 0.000 0.927 378 S CB 0.070 63.306 63.200 0.060 0.000 0.774 378 S HN 0.824 nan 8.310 nan 0.000 0.524 379 R N 0.340 120.899 120.500 0.097 0.000 2.421 379 R HA 0.074 4.415 4.340 0.002 0.000 0.305 379 R C 0.756 177.137 176.300 0.134 0.000 1.039 379 R CA -0.226 55.940 56.100 0.111 0.000 1.003 379 R CB 0.081 30.433 30.300 0.086 0.000 0.959 379 R HN 0.431 nan 8.270 nan 0.000 0.427 380 Y N 3.111 123.441 120.300 0.051 0.000 2.153 380 Y HA -0.077 4.474 4.550 0.002 0.000 0.289 380 Y C 0.411 176.359 175.900 0.080 0.000 1.127 380 Y CA 1.372 59.506 58.100 0.056 0.000 1.131 380 Y CB 0.237 38.719 38.460 0.037 0.000 0.995 380 Y HN 0.593 nan 8.280 nan 0.000 0.505 381 D N 0.167 120.674 120.400 0.179 0.000 2.313 381 D HA 0.225 4.866 4.640 0.002 0.000 0.239 381 D C 0.192 176.512 176.300 0.033 0.000 1.142 381 D CA 0.215 54.270 54.000 0.092 0.000 0.847 381 D CB 1.298 42.215 40.800 0.195 0.000 1.082 381 D HN 0.173 nan 8.370 nan 0.000 0.480 382 V N 1.516 121.426 119.914 -0.007 0.000 3.329 382 V HA 0.420 4.541 4.120 0.002 0.000 0.317 382 V C 1.615 177.653 176.094 -0.094 0.000 1.495 382 V CA 0.290 62.565 62.300 -0.040 0.000 1.105 382 V CB 0.462 32.258 31.823 -0.045 0.000 0.985 382 V HN 0.441 nan 8.190 nan 0.000 0.475 383 G N 1.362 110.137 108.800 -0.042 0.000 2.485 383 G HA2 -0.184 3.777 3.960 0.002 0.000 0.221 383 G HA3 -0.184 3.777 3.960 0.002 0.000 0.221 383 G C 1.511 176.358 174.900 -0.089 0.000 1.115 383 G CA 1.344 46.410 45.100 -0.056 0.000 0.751 383 G HN 0.978 nan 8.290 nan 0.000 0.567 384 A N -0.367 122.414 122.820 -0.065 0.000 2.067 384 A HA 0.209 4.530 4.320 0.002 0.000 0.219 384 A C 2.331 179.854 177.584 -0.100 0.000 1.158 384 A CA 1.514 53.514 52.037 -0.063 0.000 0.661 384 A CB -0.229 18.748 19.000 -0.039 0.000 0.801 384 A HN 0.426 nan 8.150 nan 0.000 0.452 385 V N 0.243 120.070 119.914 -0.146 0.000 3.650 385 V HA 0.164 4.285 4.120 0.002 0.000 0.271 385 V C 0.104 176.032 176.094 -0.277 0.000 1.281 385 V CA -0.068 62.124 62.300 -0.181 0.000 1.120 385 V CB -0.300 31.419 31.823 -0.174 0.000 0.856 385 V HN 0.363 nan 8.190 nan 0.000 0.443 386 I N 3.018 123.373 120.570 -0.358 0.000 2.505 386 I HA 0.244 4.415 4.170 0.002 0.000 0.287 386 I C -1.835 174.098 176.117 -0.305 0.000 1.104 386 I CA -2.295 58.684 61.300 -0.535 0.000 1.387 386 I CB 0.025 37.577 38.000 -0.746 0.000 1.404 386 I HN 0.172 nan 8.210 nan 0.000 0.528 387 P HA 0.065 nan 4.420 nan 0.000 0.267 387 P C -0.232 177.155 177.300 0.145 0.000 1.201 387 P CA -0.207 62.880 63.100 -0.021 0.000 0.775 387 P CB 0.558 32.290 31.700 0.054 0.000 0.854 388 A N 2.018 124.901 122.820 0.105 0.000 2.498 388 A HA 0.428 4.749 4.320 0.002 0.000 0.239 388 A C 1.542 179.185 177.584 0.099 0.000 1.068 388 A CA 0.717 52.804 52.037 0.084 0.000 0.766 388 A CB -1.188 17.835 19.000 0.039 0.000 1.003 388 A HN 0.889 nan 8.150 nan 0.000 0.497 389 G N 0.327 109.158 108.800 0.052 0.000 2.217 389 G HA2 -0.229 3.732 3.960 0.002 0.000 0.246 389 G HA3 -0.229 3.732 3.960 0.002 0.000 0.246 389 G C 0.048 174.897 174.900 -0.085 0.000 0.990 389 G CA 0.326 45.401 45.100 -0.041 0.000 0.627 389 G HN 0.675 nan 8.290 nan 0.000 0.522 390 F N 0.681 120.647 119.950 0.027 0.000 2.384 390 F HA 0.615 5.143 4.527 0.001 0.000 0.338 390 F C 0.669 176.608 175.800 0.233 0.000 1.103 390 F CA -0.477 57.583 58.000 0.100 0.000 1.157 390 F CB 1.840 40.847 39.000 0.011 0.000 1.167 390 F HN 0.013 nan 8.300 nan 0.000 0.529 391 V N 1.397 121.590 119.914 0.465 0.000 2.735 391 V HA 0.324 4.445 4.120 0.002 0.000 0.310 391 V C -0.422 175.830 176.094 0.264 0.000 1.061 391 V CA -1.282 61.236 62.300 0.363 0.000 0.913 391 V CB 2.091 34.004 31.823 0.149 0.000 1.005 391 V HN 0.822 nan 8.190 nan 0.000 0.428 392 T N 0.737 115.274 114.554 -0.029 0.000 2.934 392 T HA 0.120 4.471 4.350 0.002 0.000 0.306 392 T C 0.930 175.482 174.700 -0.246 0.000 1.042 392 T CA 0.567 62.380 62.100 -0.479 0.000 1.145 392 T CB 1.095 69.613 68.868 -0.583 0.000 0.982 392 T HN 0.761 nan 8.240 nan 0.000 0.544 393 S N 1.296 116.856 115.700 -0.233 0.000 2.665 393 S HA 0.582 5.053 4.470 0.002 0.000 0.240 393 S C 0.382 174.887 174.600 -0.158 0.000 1.081 393 S CA 0.206 58.332 58.200 -0.123 0.000 0.887 393 S CB 0.038 63.231 63.200 -0.011 0.000 0.805 393 S HN 1.220 nan 8.310 nan 0.000 0.486 394 A N 0.911 123.620 122.820 -0.185 0.000 2.594 394 A HA 0.734 5.055 4.320 0.002 0.000 0.295 394 A C -1.010 176.502 177.584 -0.121 0.000 1.071 394 A CA -0.706 51.265 52.037 -0.111 0.000 0.685 394 A CB 0.913 19.957 19.000 0.073 0.000 1.285 394 A HN 0.784 nan 8.150 nan 0.000 0.405 395 H N -0.917 118.016 119.070 -0.227 0.000 3.014 395 H HA 0.844 5.401 4.556 0.002 0.000 0.337 395 H C -0.180 174.669 175.328 -0.798 0.000 1.320 395 H CA -0.793 54.914 56.048 -0.567 0.000 1.128 395 H CB 1.632 31.133 29.762 -0.435 0.000 1.862 395 H HN 1.506 nan 8.280 nan 0.000 0.536 396 G N 0.210 108.261 108.800 -1.248 0.000 2.570 396 G HA2 0.102 4.063 3.960 0.002 0.000 0.310 396 G HA3 0.102 4.063 3.960 0.002 0.000 0.310 396 G C -1.443 173.096 174.900 -0.601 0.000 1.266 396 G CA -1.160 43.408 45.100 -0.887 0.000 0.825 396 G HN 0.588 nan 8.290 nan 0.000 0.483 397 N N 2.080 120.661 118.700 -0.198 0.000 2.423 397 N HA 0.213 4.954 4.740 0.002 0.000 0.275 397 N C -0.562 174.980 175.510 0.053 0.000 1.283 397 N CA 0.561 53.590 53.050 -0.035 0.000 0.932 397 N CB 0.477 38.999 38.487 0.059 0.000 1.185 397 N HN 0.491 nan 8.380 nan 0.000 0.483 398 D N 0.545 120.952 120.400 0.011 0.000 2.870 398 D HA -0.238 4.403 4.640 0.002 0.000 0.228 398 D C -0.687 175.713 176.300 0.167 0.000 1.147 398 D CA 1.165 55.212 54.000 0.078 0.000 0.757 398 D CB -1.703 39.156 40.800 0.097 0.000 1.091 398 D HN 0.716 nan 8.370 nan 0.000 0.429 399 Y N -2.418 117.889 120.300 0.011 0.000 2.592 399 Y HA 0.738 5.290 4.550 0.002 0.000 0.334 399 Y C -1.556 174.337 175.900 -0.011 0.000 1.136 399 Y CA -0.858 57.259 58.100 0.028 0.000 1.042 399 Y CB 1.003 39.478 38.460 0.026 0.000 1.325 399 Y HN 0.132 nan 8.280 nan 0.000 0.457 400 A N 1.818 124.728 122.820 0.150 0.000 2.589 400 A HA 0.788 5.109 4.320 0.002 0.000 0.296 400 A C -2.333 175.203 177.584 -0.081 0.000 1.062 400 A CA -0.677 51.256 52.037 -0.174 0.000 0.686 400 A CB 1.586 20.256 19.000 -0.550 0.000 1.282 400 A HN 1.086 nan 8.150 nan 0.000 0.404 401 V N 1.786 121.567 119.914 -0.221 0.000 2.638 401 V HA 0.561 4.682 4.120 0.002 0.000 0.306 401 V C -0.892 175.146 176.094 -0.093 0.000 1.052 401 V CA -0.503 61.816 62.300 0.031 0.000 0.885 401 V CB 1.760 33.667 31.823 0.141 0.000 0.999 401 V HN 0.849 nan 8.190 nan 0.000 0.424 402 W N 2.060 123.420 121.300 0.101 0.000 2.639 402 W HA 0.673 5.334 4.660 0.001 0.000 0.347 402 W C -0.114 176.595 176.519 0.316 0.000 1.067 402 W CA -0.604 56.849 57.345 0.179 0.000 1.218 402 W CB 2.214 31.787 29.460 0.188 0.000 1.393 402 W HN 0.520 nan 8.180 nan 0.000 0.557 403 E N 1.318 121.827 120.200 0.516 0.000 2.343 403 E HA 0.385 4.736 4.350 0.002 0.000 0.270 403 E C -0.762 175.883 176.600 0.077 0.000 0.895 403 E CA -0.870 55.725 56.400 0.325 0.000 0.767 403 E CB 3.865 33.655 29.700 0.151 0.000 1.248 403 E HN 0.213 nan 8.360 nan 0.000 0.440 404 K N 0.000 120.262 120.400 -0.230 0.000 2.780 404 K HA 0.000 4.321 4.320 0.002 0.000 0.191 404 K CA 0.000 55.986 56.287 -0.501 0.000 0.838 404 K CB 0.000 31.757 32.500 -1.238 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543