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 1rp9_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 DLGFDAWRLA 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 0.000 175.365 175.328 0.062 0.000 0.993 1 H CA 0.000 56.072 56.048 0.040 0.000 1.023 1 H CB 0.000 29.781 29.762 0.032 0.000 1.292 2 Q N 4.571 124.106 119.800 -0.441 0.000 2.280 2 Q HA 0.632 4.972 4.340 0.001 0.000 0.259 2 Q C -2.075 173.742 176.000 -0.306 0.000 0.964 2 Q CA -0.772 54.855 55.803 -0.293 0.000 0.844 2 Q CB 2.108 30.782 28.738 -0.106 0.000 1.334 2 Q HN 0.451 nan 8.270 nan 0.000 0.423 3 V N 4.428 124.214 119.914 -0.214 0.000 2.668 3 V HA 0.459 4.580 4.120 0.001 0.000 0.304 3 V C -0.873 175.270 176.094 0.083 0.000 1.071 3 V CA -0.704 61.559 62.300 -0.062 0.000 0.894 3 V CB 1.654 33.452 31.823 -0.042 0.000 1.008 3 V HN 0.704 nan 8.190 nan 0.000 0.425 4 L N 3.915 125.210 121.223 0.120 0.000 2.400 4 L HA 0.671 5.012 4.340 0.001 0.000 0.264 4 L C -0.697 176.365 176.870 0.321 0.000 1.061 4 L CA -0.185 54.790 54.840 0.225 0.000 0.799 4 L CB 1.283 43.453 42.059 0.186 0.000 1.240 4 L HN 0.623 nan 8.230 nan 0.000 0.461 5 F N 0.764 120.841 119.950 0.212 0.000 2.607 5 F HA 0.334 4.861 4.527 0.000 0.000 0.322 5 F C -0.383 175.597 175.800 0.299 0.000 1.176 5 F CA -0.621 57.490 58.000 0.184 0.000 0.977 5 F CB 1.320 40.364 39.000 0.075 0.000 1.242 5 F HN 0.499 nan 8.300 nan 0.000 0.465 6 Q N 4.248 124.069 119.800 0.034 0.000 2.323 6 Q HA 0.385 4.726 4.340 0.001 0.000 0.257 6 Q C 0.411 176.421 176.000 0.016 0.000 1.022 6 Q CA -0.039 55.756 55.803 -0.015 0.000 0.919 6 Q CB 1.148 29.704 28.738 -0.304 0.000 1.220 6 Q HN 0.955 nan 8.270 nan 0.000 0.427 7 G N 5.136 114.188 108.800 0.420 0.000 3.530 7 G HA2 0.374 4.334 3.960 0.001 0.000 0.269 7 G HA3 0.374 4.334 3.960 0.001 0.000 0.269 7 G C -0.771 174.567 174.900 0.732 0.000 1.314 7 G CA -0.119 45.415 45.100 0.722 0.000 1.441 7 G HN 0.634 nan 8.290 nan 0.000 0.595 8 F N -1.756 118.224 119.950 0.050 0.000 2.829 8 F HA 0.533 5.060 4.527 0.000 0.000 0.319 8 F C -1.296 174.352 175.800 -0.253 0.000 1.153 8 F CA -1.989 55.830 58.000 -0.302 0.000 0.912 8 F CB 0.497 39.207 39.000 -0.482 0.000 1.292 8 F HN 0.107 nan 8.300 nan 0.000 0.447 9 N N -0.751 117.828 118.700 -0.202 0.000 3.038 9 N HA 0.239 4.980 4.740 0.001 0.000 0.307 9 N C -0.417 175.281 175.510 0.313 0.000 1.441 9 N CA -0.933 52.185 53.050 0.114 0.000 0.772 9 N CB 0.808 39.395 38.487 0.166 0.000 1.651 9 N HN 0.966 nan 8.380 nan 0.000 0.593 10 W N -0.225 121.207 121.300 0.220 0.000 2.611 10 W HA 0.017 4.677 4.660 0.000 0.000 0.251 10 W C -0.168 176.480 176.519 0.215 0.000 1.265 10 W CA 0.799 58.311 57.345 0.278 0.000 1.295 10 W CB 0.355 29.979 29.460 0.273 0.000 1.129 10 W HN 0.550 nan 8.180 nan 0.000 0.630 11 E N -0.721 119.536 120.200 0.096 0.000 2.498 11 E HA 0.001 4.352 4.350 0.001 0.000 0.203 11 E C 1.918 178.278 176.600 -0.399 0.000 1.013 11 E CA 0.173 56.467 56.400 -0.177 0.000 0.927 11 E CB 0.164 29.817 29.700 -0.079 0.000 1.012 11 E HN 0.051 nan 8.360 nan 0.000 0.482 12 S N 1.579 117.031 115.700 -0.413 0.000 2.374 12 S HA -0.156 4.315 4.470 0.001 0.000 0.227 12 S C 1.644 176.007 174.600 -0.395 0.000 1.037 12 S CA 1.400 59.144 58.200 -0.760 0.000 1.024 12 S CB -0.477 61.817 63.200 -1.510 0.000 0.861 12 S HN 0.600 nan 8.310 nan 0.000 0.456 13 W N 2.250 123.267 121.300 -0.471 0.000 2.341 13 W HA -0.092 4.568 4.660 0.001 0.000 0.283 13 W C 1.008 177.328 176.519 -0.331 0.000 1.215 13 W CA 0.920 57.881 57.345 -0.640 0.000 1.211 13 W CB -0.759 28.193 29.460 -0.846 0.000 1.131 13 W HN 0.280 nan 8.180 nan 0.000 0.552 14 K N 0.825 120.653 120.400 -0.954 0.000 2.439 14 K HA -0.121 4.200 4.320 0.001 0.000 0.197 14 K C 0.902 177.299 176.600 -0.338 0.000 1.041 14 K CA 0.363 56.130 56.287 -0.867 0.000 0.970 14 K CB -0.259 31.634 32.500 -1.012 0.000 0.773 14 K HN -0.035 nan 8.250 nan 0.000 0.479 15 Q N 2.026 121.742 119.800 -0.141 0.000 2.320 15 Q HA -0.069 4.272 4.340 0.001 0.000 0.311 15 Q C -0.373 175.625 176.000 -0.004 0.000 1.083 15 Q CA 0.290 56.112 55.803 0.033 0.000 1.001 15 Q CB 0.477 29.398 28.738 0.304 0.000 1.074 15 Q HN 0.042 nan 8.270 nan 0.000 0.379 16 S N 3.564 119.252 115.700 -0.020 0.000 2.544 16 S HA 0.355 4.825 4.470 0.001 0.000 0.290 16 S C 1.096 175.691 174.600 -0.008 0.000 1.276 16 S CA 0.774 58.961 58.200 -0.023 0.000 1.075 16 S CB -0.264 62.922 63.200 -0.024 0.000 0.849 16 S HN 1.228 nan 8.310 nan 0.000 0.494 17 G N 2.904 111.700 108.800 -0.007 0.000 2.199 17 G HA2 0.083 4.044 3.960 0.001 0.000 0.254 17 G HA3 0.083 4.044 3.960 0.001 0.000 0.254 17 G C 1.043 175.946 174.900 0.005 0.000 0.982 17 G CA 0.184 45.282 45.100 -0.003 0.000 0.632 17 G HN 2.273 nan 8.290 nan 0.000 0.529 18 G N -2.050 106.760 108.800 0.016 0.000 2.906 18 G HA2 0.038 3.999 3.960 0.001 0.000 0.686 18 G HA3 0.038 3.999 3.960 0.001 0.000 0.686 18 G C 0.461 175.399 174.900 0.064 0.000 1.170 18 G CA 0.462 45.578 45.100 0.027 0.000 0.775 18 G HN 1.152 nan 8.290 nan 0.000 0.630 19 W N 2.583 123.812 121.300 -0.118 0.000 2.379 19 W HA -0.144 4.516 4.660 0.000 0.000 0.307 19 W C 1.859 178.387 176.519 0.015 0.000 1.200 19 W CA 2.157 59.461 57.345 -0.068 0.000 1.297 19 W CB -0.142 29.315 29.460 -0.005 0.000 1.140 19 W HN 0.694 nan 8.180 nan 0.000 0.507 20 Y N 1.375 121.700 120.300 0.042 0.000 2.165 20 Y HA -0.269 4.282 4.550 0.001 0.000 0.286 20 Y C 2.446 178.248 175.900 -0.163 0.000 1.155 20 Y CA 1.473 59.515 58.100 -0.096 0.000 1.164 20 Y CB -1.684 36.780 38.460 0.008 0.000 0.978 20 Y HN 0.025 nan 8.280 nan 0.000 0.513 21 N N -0.467 118.260 118.700 0.045 0.000 2.069 21 N HA -0.191 4.550 4.740 0.001 0.000 0.191 21 N C 2.014 177.459 175.510 -0.109 0.000 1.031 21 N CA 1.361 54.399 53.050 -0.020 0.000 0.852 21 N CB -0.533 37.951 38.487 -0.005 0.000 1.018 21 N HN 0.277 nan 8.380 nan 0.000 0.423 22 M N 0.203 119.692 119.600 -0.185 0.000 2.175 22 M HA -0.021 4.460 4.480 0.001 0.000 0.264 22 M C 1.440 177.524 176.300 -0.359 0.000 1.063 22 M CA 1.085 56.225 55.300 -0.268 0.000 1.119 22 M CB -0.275 32.137 32.600 -0.313 0.000 1.377 22 M HN 0.049 nan 8.290 nan 0.000 0.415 23 M N 0.008 119.324 119.600 -0.474 0.000 2.267 23 M HA -0.202 4.278 4.480 0.001 0.000 0.263 23 M C 1.908 178.089 176.300 -0.198 0.000 1.063 23 M CA 1.119 56.192 55.300 -0.378 0.000 1.090 23 M CB -1.039 31.355 32.600 -0.343 0.000 1.392 23 M HN 0.302 nan 8.290 nan 0.000 0.422 24 M N -0.636 118.871 119.600 -0.155 0.000 2.149 24 M HA -0.108 4.372 4.480 0.001 0.000 0.261 24 M C 2.112 178.349 176.300 -0.105 0.000 1.064 24 M CA 1.626 56.861 55.300 -0.109 0.000 1.102 24 M CB -1.951 30.598 32.600 -0.085 0.000 1.369 24 M HN 0.340 nan 8.290 nan 0.000 0.408 25 G N -0.396 108.328 108.800 -0.127 0.000 2.848 25 G HA2 -0.100 3.861 3.960 0.001 0.000 0.208 25 G HA3 -0.100 3.861 3.960 0.001 0.000 0.208 25 G C 1.621 176.444 174.900 -0.128 0.000 1.152 25 G CA 0.293 45.325 45.100 -0.114 0.000 0.789 25 G HN 0.303 nan 8.290 nan 0.000 0.531 26 K N 0.016 120.325 120.400 -0.152 0.000 2.360 26 K HA 0.215 4.535 4.320 0.001 0.000 0.196 26 K C 2.269 178.877 176.600 0.014 0.000 1.049 26 K CA -0.030 56.177 56.287 -0.133 0.000 1.049 26 K CB 0.289 32.604 32.500 -0.309 0.000 0.881 26 K HN 0.204 nan 8.250 nan 0.000 0.542 27 V N 2.303 122.196 119.914 -0.036 0.000 2.252 27 V HA -0.290 3.831 4.120 0.001 0.000 0.249 27 V C 1.610 177.695 176.094 -0.016 0.000 1.056 27 V CA 2.220 64.498 62.300 -0.037 0.000 1.022 27 V CB -0.410 31.379 31.823 -0.057 0.000 0.641 27 V HN 0.218 nan 8.190 nan 0.000 0.445 28 D N -0.212 120.187 120.400 -0.002 0.000 2.149 28 D HA -0.159 4.482 4.640 0.001 0.000 0.198 28 D C 1.937 178.262 176.300 0.042 0.000 0.990 28 D CA 1.359 55.365 54.000 0.010 0.000 0.839 28 D CB -0.383 40.422 40.800 0.008 0.000 0.948 28 D HN 0.437 nan 8.370 nan 0.000 0.460 29 D N -0.160 120.305 120.400 0.109 0.000 2.117 29 D HA -0.039 4.601 4.640 0.001 0.000 0.198 29 D C 2.277 178.651 176.300 0.123 0.000 0.982 29 D CA 0.326 54.444 54.000 0.197 0.000 0.828 29 D CB -0.170 40.879 40.800 0.416 0.000 0.967 29 D HN 0.252 nan 8.370 nan 0.000 0.464 30 I N 0.980 121.563 120.570 0.020 0.000 2.226 30 I HA -0.248 3.923 4.170 0.001 0.000 0.245 30 I C 2.409 178.401 176.117 -0.209 0.000 1.100 30 I CA 1.053 62.174 61.300 -0.298 0.000 1.374 30 I CB -0.137 37.609 38.000 -0.423 0.000 1.057 30 I HN -0.073 nan 8.210 nan 0.000 0.413 31 A N 0.565 123.326 122.820 -0.098 0.000 1.898 31 A HA -0.090 4.231 4.320 0.001 0.000 0.216 31 A C 2.502 180.068 177.584 -0.031 0.000 1.181 31 A CA 1.620 53.622 52.037 -0.059 0.000 0.620 31 A CB -0.780 18.198 19.000 -0.037 0.000 0.819 31 A HN 0.415 nan 8.150 nan 0.000 0.442 32 A N -0.319 122.495 122.820 -0.010 0.000 2.015 32 A HA 0.257 4.578 4.320 0.001 0.000 0.219 32 A C 2.230 179.822 177.584 0.015 0.000 1.163 32 A CA 1.614 53.657 52.037 0.010 0.000 0.646 32 A CB -0.687 18.331 19.000 0.031 0.000 0.806 32 A HN 1.040 nan 8.150 nan 0.000 0.448 33 A N -1.747 121.073 122.820 0.000 0.000 2.235 33 A HA 0.400 4.720 4.320 0.001 0.000 0.208 33 A C 1.740 179.317 177.584 -0.012 0.000 1.172 33 A CA 1.213 53.250 52.037 -0.000 0.000 0.786 33 A CB -0.880 18.070 19.000 -0.084 0.000 0.804 33 A HN 1.835 nan 8.150 nan 0.000 0.479 34 G N -1.667 107.136 108.800 0.006 0.000 2.141 34 G HA2 -0.185 3.776 3.960 0.001 0.000 0.231 34 G HA3 -0.185 3.776 3.960 0.001 0.000 0.231 34 G C 0.167 175.166 174.900 0.165 0.000 0.984 34 G CA 0.030 45.191 45.100 0.102 0.000 0.660 34 G HN 0.710 nan 8.290 nan 0.000 0.525 35 V N 1.392 121.315 119.914 0.015 0.000 2.637 35 V HA 0.434 4.554 4.120 0.001 0.000 0.296 35 V C 1.830 177.945 176.094 0.035 0.000 1.046 35 V CA 1.304 63.610 62.300 0.010 0.000 1.066 35 V CB 1.325 33.085 31.823 -0.105 0.000 0.968 35 V HN 0.753 nan 8.190 nan 0.000 0.483 36 T N 0.416 115.010 114.554 0.068 0.000 2.990 36 T HA 0.210 4.561 4.350 0.001 0.000 0.249 36 T C 0.301 174.910 174.700 -0.151 0.000 1.039 36 T CA 0.187 62.287 62.100 -0.000 0.000 1.036 36 T CB 0.073 68.978 68.868 0.061 0.000 0.994 36 T HN 0.695 nan 8.240 nan 0.000 0.489 37 H N -0.298 118.808 119.070 0.060 0.000 2.865 37 H HA 0.706 5.262 4.556 0.000 0.000 0.362 37 H C -1.530 173.921 175.328 0.204 0.000 1.114 37 H CA -0.764 55.350 56.048 0.110 0.000 1.208 37 H CB 2.134 31.950 29.762 0.090 0.000 1.727 37 H HN 0.026 nan 8.280 nan 0.000 0.534 38 V N 2.701 122.822 119.914 0.346 0.000 2.409 38 V HA 0.093 4.214 4.120 0.001 0.000 0.291 38 V C -0.891 175.518 176.094 0.524 0.000 1.020 38 V CA -0.874 61.681 62.300 0.426 0.000 0.848 38 V CB 1.065 33.075 31.823 0.311 0.000 0.990 38 V HN 0.777 nan 8.190 nan 0.000 0.430 39 W N 7.896 129.430 121.300 0.390 0.000 2.388 39 W HA 0.597 5.258 4.660 0.002 0.000 0.308 39 W C -1.175 175.654 176.519 0.517 0.000 1.263 39 W CA -1.121 56.465 57.345 0.401 0.000 1.286 39 W CB 0.250 29.940 29.460 0.384 0.000 1.294 39 W HN 0.411 nan 8.180 nan 0.000 0.493 40 L N 9.441 131.080 121.223 0.693 0.000 2.334 40 L HA 0.505 4.845 4.340 0.001 0.000 0.272 40 L C -1.352 175.511 176.870 -0.010 0.000 1.020 40 L CA -2.333 52.715 54.840 0.346 0.000 0.812 40 L CB 1.703 43.989 42.059 0.378 0.000 1.264 40 L HN 0.298 nan 8.230 nan 0.000 0.439 41 P HA 0.140 nan 4.420 nan 0.000 0.271 41 P C -2.686 174.322 177.300 -0.487 0.000 1.244 41 P CA -1.518 60.830 63.100 -1.254 0.000 0.793 41 P CB -0.484 29.887 31.700 -2.215 0.000 0.984 42 P HA 0.069 nan 4.420 nan 0.000 0.262 42 P C -1.598 175.666 177.300 -0.061 0.000 1.199 42 P CA -0.760 62.218 63.100 -0.203 0.000 0.763 42 P CB -0.467 31.013 31.700 -0.367 0.000 0.790 43 P HA 0.010 nan 4.420 nan 0.000 0.245 43 P C -0.204 177.261 177.300 0.274 0.000 1.206 43 P CA 0.642 63.901 63.100 0.265 0.000 0.781 43 P CB 0.602 32.517 31.700 0.359 0.000 0.994 44 S N -0.486 115.338 115.700 0.206 0.000 2.730 44 S HA 0.174 4.644 4.470 0.001 0.000 0.284 44 S C 0.189 174.843 174.600 0.091 0.000 1.153 44 S CA -0.583 57.727 58.200 0.183 0.000 0.995 44 S CB 0.171 63.453 63.200 0.136 0.000 1.058 44 S HN 0.274 nan 8.310 nan 0.000 0.552 45 H N 0.853 119.935 119.070 0.020 0.000 3.038 45 H HA 0.146 4.703 4.556 0.001 0.000 0.338 45 H C -0.476 174.805 175.328 -0.077 0.000 1.041 45 H CA 0.786 56.813 56.048 -0.035 0.000 1.394 45 H CB 0.296 30.029 29.762 -0.048 0.000 1.357 45 H HN 0.438 nan 8.280 nan 0.000 0.600 46 S N 3.402 118.639 115.700 -0.771 0.000 2.540 46 S HA 0.236 4.706 4.470 0.001 0.000 0.275 46 S C 0.687 174.911 174.600 -0.626 0.000 1.123 46 S CA -0.639 57.171 58.200 -0.649 0.000 0.907 46 S CB 1.618 64.613 63.200 -0.341 0.000 1.081 46 S HN 0.479 nan 8.310 nan 0.000 0.476 47 V N 3.143 122.786 119.914 -0.451 0.000 2.515 47 V HA 0.023 4.144 4.120 0.001 0.000 0.250 47 V C 1.301 177.262 176.094 -0.221 0.000 1.058 47 V CA 1.633 63.774 62.300 -0.265 0.000 1.064 47 V CB -0.699 31.015 31.823 -0.182 0.000 0.675 47 V HN 0.883 nan 8.190 nan 0.000 0.461 48 S N -0.090 115.482 115.700 -0.213 0.000 2.585 48 S HA 0.262 4.732 4.470 0.001 0.000 0.277 48 S C 0.821 175.180 174.600 -0.401 0.000 1.241 48 S CA -0.626 57.440 58.200 -0.223 0.000 1.041 48 S CB 1.015 64.171 63.200 -0.073 0.000 0.987 48 S HN 0.312 nan 8.310 nan 0.000 0.512 49 N N 1.850 120.166 118.700 -0.640 0.000 2.223 49 N HA -0.113 4.627 4.740 0.001 0.000 0.185 49 N C 0.997 175.872 175.510 -1.057 0.000 1.016 49 N CA 1.371 53.769 53.050 -1.087 0.000 0.863 49 N CB -0.290 36.908 38.487 -2.148 0.000 0.983 49 N HN 0.740 nan 8.380 nan 0.000 0.429 50 E N -0.596 119.123 120.200 -0.802 0.000 2.435 50 E HA 0.135 4.486 4.350 0.001 0.000 0.195 50 E C 1.264 177.741 176.600 -0.205 0.000 1.029 50 E CA 0.562 56.662 56.400 -0.499 0.000 0.865 50 E CB -0.097 29.245 29.700 -0.596 0.000 0.833 50 E HN 0.408 nan 8.360 nan 0.000 0.510 51 G N -0.293 108.345 108.800 -0.270 0.000 2.179 51 G HA2 -0.308 3.653 3.960 0.001 0.000 0.220 51 G HA3 -0.308 3.653 3.960 0.001 0.000 0.220 51 G C 0.396 175.073 174.900 -0.372 0.000 0.990 51 G CA 0.029 44.954 45.100 -0.293 0.000 0.646 51 G HN 0.303 nan 8.290 nan 0.000 0.517 52 Y N 0.453 120.781 120.300 0.047 0.000 2.462 52 Y HA 0.570 5.120 4.550 0.001 0.000 0.293 52 Y C 1.853 177.794 175.900 0.069 0.000 1.195 52 Y CA 0.501 58.655 58.100 0.090 0.000 1.276 52 Y CB 0.351 38.935 38.460 0.207 0.000 1.082 52 Y HN 0.280 nan 8.280 nan 0.000 0.514 53 M N 2.160 121.799 119.600 0.065 0.000 2.952 53 M HA 0.248 4.728 4.480 0.001 0.000 0.259 53 M C -2.763 173.481 176.300 -0.094 0.000 1.306 53 M CA -1.620 53.717 55.300 0.062 0.000 0.626 53 M CB 1.014 33.649 32.600 0.057 0.000 1.423 53 M HN -0.189 nan 8.290 nan 0.000 0.459 54 P HA 0.078 nan 4.420 nan 0.000 0.266 54 P C -0.021 177.172 177.300 -0.178 0.000 1.195 54 P CA 0.598 63.575 63.100 -0.205 0.000 0.768 54 P CB 1.744 33.317 31.700 -0.212 0.000 0.838 55 G N 3.543 112.230 108.800 -0.188 0.000 2.443 55 G HA2 0.097 4.057 3.960 0.001 0.000 0.188 55 G HA3 0.097 4.057 3.960 0.001 0.000 0.188 55 G C 0.035 174.927 174.900 -0.014 0.000 1.654 55 G CA -0.330 44.758 45.100 -0.020 0.000 0.685 55 G HN 0.375 nan 8.290 nan 0.000 0.694 56 R N 2.059 122.670 120.500 0.186 0.000 2.419 56 R HA 0.338 4.679 4.340 0.001 0.000 0.305 56 R C 1.237 177.487 176.300 -0.084 0.000 1.242 56 R CA -0.299 55.792 56.100 -0.016 0.000 1.105 56 R CB 0.576 30.852 30.300 -0.041 0.000 1.116 56 R HN 0.293 nan 8.270 nan 0.000 0.523 57 L N 1.338 122.352 121.223 -0.348 0.000 2.081 57 L HA -0.254 4.087 4.340 0.001 0.000 0.212 57 L C 1.277 178.015 176.870 -0.220 0.000 1.080 57 L CA 1.728 56.211 54.840 -0.595 0.000 0.754 57 L CB -0.380 40.735 42.059 -1.573 0.000 0.893 57 L HN 0.606 nan 8.230 nan 0.000 0.433 58 Y N -0.867 119.342 120.300 -0.152 0.000 2.561 58 Y HA -0.055 4.496 4.550 0.001 0.000 0.291 58 Y C 1.141 177.091 175.900 0.084 0.000 1.141 58 Y CA 0.123 58.167 58.100 -0.092 0.000 1.303 58 Y CB -0.147 38.091 38.460 -0.370 0.000 1.015 58 Y HN 0.071 nan 8.280 nan 0.000 0.547 59 D N 0.726 121.246 120.400 0.200 0.000 2.508 59 D HA 0.051 4.692 4.640 0.001 0.000 0.224 59 D C 1.038 177.487 176.300 0.249 0.000 1.171 59 D CA 0.226 54.338 54.000 0.187 0.000 1.006 59 D CB -0.063 40.789 40.800 0.086 0.000 1.073 59 D HN 0.101 nan 8.370 nan 0.000 0.513 60 I N 1.580 122.349 120.570 0.331 0.000 2.500 60 I HA -0.128 4.043 4.170 0.001 0.000 0.252 60 I C 1.450 177.719 176.117 0.253 0.000 1.142 60 I CA 0.505 62.003 61.300 0.331 0.000 1.451 60 I CB -0.456 37.776 38.000 0.387 0.000 1.093 60 I HN 0.220 nan 8.210 nan 0.000 0.430 61 D N 1.523 122.050 120.400 0.212 0.000 2.263 61 D HA -0.088 4.553 4.640 0.001 0.000 0.208 61 D C 2.050 178.426 176.300 0.127 0.000 0.971 61 D CA 1.135 55.231 54.000 0.159 0.000 0.867 61 D CB 0.086 40.963 40.800 0.128 0.000 0.929 61 D HN 0.288 nan 8.370 nan 0.000 0.492 62 A N 0.153 123.049 122.820 0.127 0.000 2.238 62 A HA 0.038 4.358 4.320 0.001 0.000 0.208 62 A C 1.300 178.945 177.584 0.102 0.000 1.177 62 A CA 0.011 52.109 52.037 0.102 0.000 0.804 62 A CB -0.093 18.964 19.000 0.096 0.000 0.823 62 A HN 0.108 nan 8.150 nan 0.000 0.482 63 S N 0.057 115.831 115.700 0.124 0.000 2.562 63 S HA 0.133 4.603 4.470 0.001 0.000 0.281 63 S C 1.160 175.758 174.600 -0.003 0.000 1.333 63 S CA -0.429 57.825 58.200 0.091 0.000 1.052 63 S CB 0.432 63.757 63.200 0.208 0.000 0.884 63 S HN 0.365 nan 8.310 nan 0.000 0.506 64 K N 3.673 123.984 120.400 -0.148 0.000 2.283 64 K HA -0.064 4.256 4.320 0.001 0.000 0.202 64 K C 1.190 177.638 176.600 -0.253 0.000 1.048 64 K CA 1.339 57.501 56.287 -0.209 0.000 0.948 64 K CB -0.354 31.951 32.500 -0.325 0.000 0.742 64 K HN 0.760 nan 8.250 nan 0.000 0.458 65 Y N 0.243 120.448 120.300 -0.159 0.000 2.457 65 Y HA 0.084 4.635 4.550 0.001 0.000 0.292 65 Y C 1.449 176.977 175.900 -0.619 0.000 1.125 65 Y CA 0.681 58.547 58.100 -0.391 0.000 1.254 65 Y CB 0.362 38.465 38.460 -0.595 0.000 1.012 65 Y HN 0.130 nan 8.280 nan 0.000 0.555 66 G N -0.402 108.285 108.800 -0.189 0.000 2.350 66 G HA2 0.121 4.082 3.960 0.001 0.000 0.304 66 G HA3 0.121 4.082 3.960 0.001 0.000 0.304 66 G C -1.522 173.518 174.900 0.234 0.000 1.421 66 G CA -0.840 44.260 45.100 0.000 0.000 0.934 66 G HN 0.206 nan 8.290 nan 0.000 0.632 67 N N -0.428 118.412 118.700 0.234 0.000 2.476 67 N HA 0.686 5.427 4.740 0.001 0.000 0.287 67 N C 1.716 177.363 175.510 0.228 0.000 1.262 67 N CA 0.467 53.647 53.050 0.217 0.000 0.980 67 N CB 0.581 39.153 38.487 0.142 0.000 1.163 67 N HN 1.260 nan 8.380 nan 0.000 0.592 68 A N -0.432 122.491 122.820 0.171 0.000 1.908 68 A HA -0.033 4.287 4.320 0.001 0.000 0.218 68 A C 2.176 179.780 177.584 0.034 0.000 1.181 68 A CA 2.466 54.568 52.037 0.108 0.000 0.627 68 A CB -1.636 17.442 19.000 0.129 0.000 0.818 68 A HN 0.863 nan 8.150 nan 0.000 0.445 69 A N -0.277 122.574 122.820 0.051 0.000 1.902 69 A HA -0.191 4.130 4.320 0.001 0.000 0.217 69 A C 1.932 179.518 177.584 0.004 0.000 1.181 69 A CA 1.731 53.777 52.037 0.016 0.000 0.623 69 A CB -0.560 18.458 19.000 0.031 0.000 0.818 69 A HN 0.648 nan 8.150 nan 0.000 0.443 70 E N -0.869 119.370 120.200 0.066 0.000 2.106 70 E HA -0.160 4.191 4.350 0.001 0.000 0.192 70 E C 1.934 178.538 176.600 0.005 0.000 0.984 70 E CA 1.092 57.553 56.400 0.101 0.000 0.806 70 E CB -0.216 29.625 29.700 0.234 0.000 0.750 70 E HN 0.480 nan 8.360 nan 0.000 0.458 71 L N 1.735 122.906 121.223 -0.086 0.000 2.027 71 L HA -0.144 4.197 4.340 0.001 0.000 0.206 71 L C 1.763 178.368 176.870 -0.441 0.000 1.074 71 L CA 1.859 56.380 54.840 -0.531 0.000 0.745 71 L CB -0.259 41.526 42.059 -0.457 0.000 0.898 71 L HN -0.116 nan 8.230 nan 0.000 0.433 72 K N -0.979 119.245 120.400 -0.292 0.000 2.097 72 K HA -0.160 4.161 4.320 0.001 0.000 0.206 72 K C 2.328 178.777 176.600 -0.252 0.000 1.049 72 K CA 1.466 57.581 56.287 -0.287 0.000 0.933 72 K CB -0.386 31.999 32.500 -0.192 0.000 0.717 72 K HN 0.387 nan 8.250 nan 0.000 0.442 73 S N 1.169 116.759 115.700 -0.183 0.000 2.356 73 S HA -0.146 4.325 4.470 0.001 0.000 0.223 73 S C 1.928 176.420 174.600 -0.179 0.000 1.032 73 S CA 1.096 59.209 58.200 -0.144 0.000 1.005 73 S CB -0.195 62.953 63.200 -0.086 0.000 0.867 73 S HN 0.265 nan 8.310 nan 0.000 0.449 74 L N 1.514 122.603 121.223 -0.223 0.000 2.027 74 L HA 0.123 4.464 4.340 0.001 0.000 0.206 74 L C 2.085 178.777 176.870 -0.297 0.000 1.074 74 L CA 1.738 56.439 54.840 -0.232 0.000 0.745 74 L CB -0.726 41.181 42.059 -0.254 0.000 0.898 74 L HN 0.423 nan 8.230 nan 0.000 0.433 75 I N -0.263 120.053 120.570 -0.423 0.000 2.226 75 I HA -0.220 3.951 4.170 0.001 0.000 0.245 75 I C 2.455 178.217 176.117 -0.592 0.000 1.100 75 I CA 1.330 62.284 61.300 -0.576 0.000 1.374 75 I CB -1.037 36.529 38.000 -0.723 0.000 1.057 75 I HN 0.449 nan 8.210 nan 0.000 0.413 76 G N 0.362 108.933 108.800 -0.381 0.000 2.418 76 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 76 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 76 G C 1.867 176.674 174.900 -0.155 0.000 1.158 76 G CA 0.793 45.755 45.100 -0.230 0.000 0.771 76 G HN 0.487 nan 8.290 nan 0.000 0.545 77 A N 0.702 123.427 122.820 -0.158 0.000 1.877 77 A HA 0.049 4.369 4.320 0.001 0.000 0.216 77 A C 2.449 179.977 177.584 -0.094 0.000 1.186 77 A CA 1.371 53.344 52.037 -0.107 0.000 0.620 77 A CB -0.476 18.461 19.000 -0.106 0.000 0.822 77 A HN 0.352 nan 8.150 nan 0.000 0.443 78 L N -1.518 119.622 121.223 -0.138 0.000 2.046 78 L HA -0.240 4.100 4.340 0.001 0.000 0.208 78 L C 2.570 179.438 176.870 -0.003 0.000 1.077 78 L CA 1.800 56.584 54.840 -0.094 0.000 0.747 78 L CB -0.810 41.169 42.059 -0.132 0.000 0.896 78 L HN 0.555 nan 8.230 nan 0.000 0.432 79 H N -1.017 117.992 119.070 -0.101 0.000 2.387 79 H HA -0.111 4.446 4.556 0.002 0.000 0.299 79 H C 2.267 177.547 175.328 -0.080 0.000 1.090 79 H CA 0.496 56.486 56.048 -0.097 0.000 1.332 79 H CB -0.058 29.641 29.762 -0.106 0.000 1.386 79 H HN 0.416 nan 8.280 nan 0.000 0.516 80 G N 0.830 109.661 108.800 0.052 0.000 2.448 80 G HA2 -0.194 3.767 3.960 0.001 0.000 0.219 80 G HA3 -0.194 3.767 3.960 0.001 0.000 0.219 80 G C 1.452 176.348 174.900 -0.006 0.000 1.127 80 G CA 0.472 45.576 45.100 0.006 0.000 0.766 80 G HN 0.186 nan 8.290 nan 0.000 0.552 81 K N 0.225 120.620 120.400 -0.008 0.000 2.397 81 K HA 0.210 4.531 4.320 0.001 0.000 0.202 81 K C 1.434 178.023 176.600 -0.018 0.000 1.022 81 K CA 0.321 56.598 56.287 -0.017 0.000 1.141 81 K CB 0.325 32.810 32.500 -0.024 0.000 0.857 81 K HN 0.316 nan 8.250 nan 0.000 0.514 82 G N 1.153 109.944 108.800 -0.016 0.000 2.153 82 G HA2 -0.238 3.722 3.960 0.001 0.000 0.252 82 G HA3 -0.238 3.722 3.960 0.001 0.000 0.252 82 G C 0.074 174.943 174.900 -0.053 0.000 0.994 82 G CA 0.311 45.388 45.100 -0.038 0.000 0.698 82 G HN 0.134 nan 8.290 nan 0.000 0.521 83 V N 0.784 120.684 119.914 -0.023 0.000 2.472 83 V HA 0.462 4.583 4.120 0.001 0.000 0.290 83 V C 0.677 176.775 176.094 0.006 0.000 1.037 83 V CA -0.630 61.640 62.300 -0.050 0.000 0.908 83 V CB 1.697 33.499 31.823 -0.034 0.000 0.985 83 V HN 0.462 nan 8.190 nan 0.000 0.454 84 Q N 2.082 121.805 119.800 -0.129 0.000 2.256 84 Q HA 0.731 5.071 4.340 0.001 0.000 0.232 84 Q C -0.260 175.805 176.000 0.107 0.000 0.965 84 Q CA -0.563 55.233 55.803 -0.012 0.000 0.908 84 Q CB 1.603 30.227 28.738 -0.190 0.000 1.209 84 Q HN 0.879 nan 8.270 nan 0.000 0.489 85 A N 1.863 124.790 122.820 0.179 0.000 2.318 85 A HA 0.591 4.911 4.320 0.001 0.000 0.317 85 A C -0.726 177.083 177.584 0.374 0.000 1.159 85 A CA -0.635 51.540 52.037 0.229 0.000 0.799 85 A CB 0.490 19.509 19.000 0.033 0.000 1.194 85 A HN 0.649 nan 8.150 nan 0.000 0.479 86 I N 2.289 123.101 120.570 0.404 0.000 2.354 86 I HA 0.515 4.685 4.170 0.001 0.000 0.292 86 I C 0.628 176.919 176.117 0.290 0.000 0.989 86 I CA -0.367 61.108 61.300 0.291 0.000 1.188 86 I CB 1.865 40.015 38.000 0.251 0.000 1.342 86 I HN 0.702 nan 8.210 nan 0.000 0.457 87 A N 4.776 127.549 122.820 -0.079 0.000 2.306 87 A HA 0.302 4.622 4.320 0.001 0.000 0.314 87 A C -0.413 177.173 177.584 0.003 0.000 1.164 87 A CA -0.528 51.238 52.037 -0.452 0.000 0.822 87 A CB 0.670 18.798 19.000 -1.453 0.000 1.130 87 A HN 0.696 nan 8.150 nan 0.000 0.496 88 D N 2.393 122.861 120.400 0.114 0.000 2.352 88 D HA 0.201 4.841 4.640 0.001 0.000 0.245 88 D C -0.423 175.929 176.300 0.087 0.000 1.224 88 D CA 0.004 54.152 54.000 0.247 0.000 0.879 88 D CB 0.242 41.298 40.800 0.427 0.000 1.057 88 D HN 0.214 nan 8.370 nan 0.000 0.491 89 I N 4.875 125.479 120.570 0.057 0.000 2.301 89 I HA 0.082 4.252 4.170 0.001 0.000 0.292 89 I C 0.236 176.385 176.117 0.053 0.000 1.046 89 I CA -0.610 60.677 61.300 -0.022 0.000 1.282 89 I CB 1.040 38.909 38.000 -0.218 0.000 1.409 89 I HN 0.067 nan 8.210 nan 0.000 0.484 90 V N 8.402 128.342 119.914 0.045 0.000 2.259 90 V HA 0.266 4.386 4.120 0.001 0.000 0.267 90 V C 1.046 177.071 176.094 -0.115 0.000 1.051 90 V CA -0.180 62.119 62.300 -0.001 0.000 0.830 90 V CB 0.741 32.544 31.823 -0.033 0.000 1.080 90 V HN 0.667 nan 8.190 nan 0.000 0.467 91 I N 0.440 120.961 120.570 -0.081 0.000 4.147 91 I HA 0.349 4.519 4.170 0.001 0.000 0.329 91 I C 1.517 177.648 176.117 0.024 0.000 1.424 91 I CA 0.054 61.277 61.300 -0.129 0.000 1.127 91 I CB 0.125 37.955 38.000 -0.283 0.000 1.128 91 I HN 0.464 nan 8.210 nan 0.000 0.417 92 N N 2.142 120.910 118.700 0.114 0.000 2.084 92 N HA -0.151 4.590 4.740 0.001 0.000 0.190 92 N C 0.786 176.466 175.510 0.283 0.000 1.030 92 N CA 1.634 54.889 53.050 0.342 0.000 0.849 92 N CB 0.018 38.757 38.487 0.420 0.000 1.012 92 N HN 0.693 nan 8.380 nan 0.000 0.423 93 H N -2.584 116.605 119.070 0.198 0.000 2.864 93 H HA 0.635 5.192 4.556 0.001 0.000 0.354 93 H C -0.852 174.522 175.328 0.077 0.000 1.208 93 H CA -1.149 54.994 56.048 0.159 0.000 1.191 93 H CB 1.303 31.200 29.762 0.225 0.000 1.889 93 H HN 0.023 nan 8.280 nan 0.000 0.574 94 R N 0.496 121.164 120.500 0.280 0.000 2.629 94 R HA 0.435 4.776 4.340 0.001 0.000 0.266 94 R C -1.904 174.573 176.300 0.294 0.000 1.051 94 R CA -0.503 55.717 56.100 0.200 0.000 0.895 94 R CB 2.152 32.506 30.300 0.089 0.000 1.246 94 R HN 0.722 nan 8.270 nan 0.000 0.459 95 C N 2.553 121.944 119.300 0.152 0.000 2.319 95 C HA 0.711 5.172 4.460 0.001 0.000 0.335 95 C C 0.487 175.418 174.990 -0.099 0.000 1.274 95 C CA -0.398 58.611 59.018 -0.016 0.000 1.806 95 C CB 0.747 28.429 27.740 -0.095 0.000 2.329 95 C HN 0.744 nan 8.230 nan 0.000 0.524 96 A N 2.804 125.349 122.820 -0.459 0.000 2.301 96 A HA 0.383 4.704 4.320 0.001 0.000 0.298 96 A C 0.683 178.043 177.584 -0.374 0.000 1.185 96 A CA -0.186 51.399 52.037 -0.753 0.000 0.830 96 A CB 0.285 18.526 19.000 -1.265 0.000 1.112 96 A HN 0.910 nan 8.150 nan 0.000 0.508 97 D N 0.274 120.412 120.400 -0.436 0.000 2.178 97 D HA -0.017 4.624 4.640 0.001 0.000 0.201 97 D C -0.277 175.725 176.300 -0.497 0.000 0.980 97 D CA 2.059 55.681 54.000 -0.630 0.000 0.842 97 D CB -0.108 39.996 40.800 -1.159 0.000 0.948 97 D HN 0.614 nan 8.370 nan 0.000 0.472 98 Y N -0.471 119.882 120.300 0.088 0.000 2.562 98 Y HA 0.464 5.014 4.550 0.001 0.000 0.343 98 Y C 0.320 176.224 175.900 0.007 0.000 1.025 98 Y CA -1.286 56.869 58.100 0.092 0.000 1.082 98 Y CB 1.192 39.660 38.460 0.014 0.000 1.264 98 Y HN -0.457 nan 8.280 nan 0.000 0.478 99 K N 1.759 122.168 120.400 0.015 0.000 2.118 99 K HA 0.259 4.579 4.320 0.001 0.000 0.267 99 K C -0.617 175.945 176.600 -0.063 0.000 0.991 99 K CA -0.883 55.279 56.287 -0.207 0.000 0.916 99 K CB 0.732 32.974 32.500 -0.430 0.000 1.041 99 K HN 0.694 nan 8.250 nan 0.000 0.455 100 D N -0.052 120.319 120.400 -0.049 0.000 2.511 100 D HA -0.037 4.603 4.640 0.001 0.000 0.276 100 D C 0.811 177.093 176.300 -0.031 0.000 1.220 100 D CA -0.560 53.433 54.000 -0.011 0.000 1.077 100 D CB 0.228 41.041 40.800 0.022 0.000 1.126 100 D HN 0.394 nan 8.370 nan 0.000 0.583 101 S N -1.372 114.319 115.700 -0.015 0.000 2.547 101 S HA -0.101 4.369 4.470 0.001 0.000 0.235 101 S C 1.345 175.931 174.600 -0.023 0.000 0.980 101 S CA 0.280 58.468 58.200 -0.020 0.000 0.941 101 S CB -0.446 62.748 63.200 -0.010 0.000 0.763 101 S HN 0.470 nan 8.310 nan 0.000 0.532 102 R N 0.370 120.858 120.500 -0.021 0.000 2.300 102 R HA 0.300 4.641 4.340 0.001 0.000 0.199 102 R C 1.542 177.817 176.300 -0.042 0.000 0.920 102 R CA 0.385 56.473 56.100 -0.021 0.000 1.046 102 R CB -0.131 30.166 30.300 -0.004 0.000 0.984 102 R HN 0.532 nan 8.270 nan 0.000 0.493 103 G N 1.538 110.296 108.800 -0.070 0.000 2.143 103 G HA2 -0.273 3.687 3.960 0.001 0.000 0.249 103 G HA3 -0.273 3.687 3.960 0.001 0.000 0.249 103 G C 0.119 174.928 174.900 -0.152 0.000 0.981 103 G CA -0.150 44.879 45.100 -0.118 0.000 0.665 103 G HN 0.233 nan 8.290 nan 0.000 0.528 104 I N 0.282 120.796 120.570 -0.094 0.000 2.385 104 I HA 0.347 4.518 4.170 0.001 0.000 0.294 104 I C 0.254 176.352 176.117 -0.032 0.000 0.988 104 I CA -1.210 60.080 61.300 -0.018 0.000 1.265 104 I CB 0.908 38.945 38.000 0.061 0.000 1.388 104 I HN 0.032 nan 8.210 nan 0.000 0.480 105 Y N 5.602 125.965 120.300 0.105 0.000 2.620 105 Y HA 0.083 4.634 4.550 0.001 0.000 0.352 105 Y C 0.985 176.816 175.900 -0.115 0.000 1.140 105 Y CA -0.187 57.910 58.100 -0.005 0.000 1.529 105 Y CB 0.185 38.637 38.460 -0.014 0.000 1.321 105 Y HN 0.664 nan 8.280 nan 0.000 0.501 106 C N 0.457 119.732 119.300 -0.043 0.000 3.722 106 C HA 0.506 4.967 4.460 0.001 0.000 0.279 106 C C -0.013 174.856 174.990 -0.201 0.000 1.819 106 C CA -0.829 58.087 59.018 -0.170 0.000 1.744 106 C CB -1.567 26.227 27.740 0.090 0.000 3.247 106 C HN 0.542 nan 8.230 nan 0.000 0.549 107 I N 2.405 122.871 120.570 -0.173 0.000 2.328 107 I HA 0.485 4.655 4.170 0.001 0.000 0.287 107 I C -0.546 175.524 176.117 -0.078 0.000 1.012 107 I CA -0.192 61.126 61.300 0.030 0.000 1.195 107 I CB 0.751 38.843 38.000 0.152 0.000 1.350 107 I HN 0.055 nan 8.210 nan 0.000 0.464 108 F N 4.147 124.152 119.950 0.092 0.000 2.370 108 F HA 0.459 4.987 4.527 0.001 0.000 0.319 108 F C 0.523 176.279 175.800 -0.073 0.000 1.129 108 F CA -0.480 57.495 58.000 -0.042 0.000 1.109 108 F CB 0.805 39.745 39.000 -0.099 0.000 1.262 108 F HN 0.350 nan 8.300 nan 0.000 0.534 109 E N -0.330 119.885 120.200 0.025 0.000 2.260 109 E HA 0.383 4.734 4.350 0.001 0.000 0.266 109 E C 0.389 176.921 176.600 -0.113 0.000 0.887 109 E CA -0.440 55.942 56.400 -0.030 0.000 0.777 109 E CB 1.406 31.073 29.700 -0.055 0.000 1.205 109 E HN 0.573 nan 8.360 nan 0.000 0.414 110 G N 2.601 111.316 108.800 -0.141 0.000 2.511 110 G HA2 0.261 4.222 3.960 0.001 0.000 0.217 110 G HA3 0.261 4.222 3.960 0.001 0.000 0.217 110 G C 0.999 175.871 174.900 -0.045 0.000 1.133 110 G CA 0.347 45.352 45.100 -0.159 0.000 0.792 110 G HN 1.315 nan 8.290 nan 0.000 0.539 111 G N -1.116 107.654 108.800 -0.050 0.000 2.168 111 G HA2 -0.080 3.881 3.960 0.001 0.000 0.197 111 G HA3 -0.080 3.881 3.960 0.001 0.000 0.197 111 G C 0.348 175.212 174.900 -0.059 0.000 0.997 111 G CA 0.781 45.864 45.100 -0.028 0.000 0.658 111 G HN 1.372 nan 8.290 nan 0.000 0.513 112 T N -2.307 112.173 114.554 -0.123 0.000 2.930 112 T HA 0.709 5.060 4.350 0.001 0.000 0.290 112 T C 1.652 176.286 174.700 -0.110 0.000 1.052 112 T CA 0.781 62.773 62.100 -0.179 0.000 1.017 112 T CB 1.595 70.246 68.868 -0.363 0.000 1.137 112 T HN 1.002 nan 8.240 nan 0.000 0.511 113 S N 0.386 116.031 115.700 -0.092 0.000 2.419 113 S HA -0.075 4.395 4.470 0.001 0.000 0.233 113 S C 0.712 175.281 174.600 -0.051 0.000 1.016 113 S CA 0.985 59.152 58.200 -0.055 0.000 0.974 113 S CB -0.939 62.235 63.200 -0.042 0.000 0.786 113 S HN 0.958 nan 8.310 nan 0.000 0.492 114 D N 1.051 121.405 120.400 -0.076 0.000 2.453 114 D HA 0.448 5.089 4.640 0.001 0.000 0.282 114 D C 1.230 177.503 176.300 -0.046 0.000 1.222 114 D CA -0.141 53.826 54.000 -0.055 0.000 1.079 114 D CB -0.483 40.281 40.800 -0.062 0.000 1.128 114 D HN 0.112 nan 8.370 nan 0.000 0.568 115 G N -1.550 107.237 108.800 -0.021 0.000 3.314 115 G HA2 -0.005 3.955 3.960 0.001 0.000 0.238 115 G HA3 -0.005 3.955 3.960 0.001 0.000 0.238 115 G C 0.335 175.235 174.900 0.001 0.000 1.184 115 G CA -0.487 44.616 45.100 0.005 0.000 0.806 115 G HN 0.216 nan 8.290 nan 0.000 0.536 116 R N 0.532 121.005 120.500 -0.046 0.000 2.473 116 R HA 0.221 4.561 4.340 0.001 0.000 0.315 116 R C 0.642 176.892 176.300 -0.083 0.000 0.972 116 R CA 0.112 56.193 56.100 -0.031 0.000 1.047 116 R CB -0.072 30.154 30.300 -0.123 0.000 0.932 116 R HN 0.317 nan 8.270 nan 0.000 0.411 117 L N 1.400 122.534 121.223 -0.149 0.000 4.759 117 L HA -0.261 4.079 4.340 0.001 0.000 0.419 117 L C -0.593 175.848 176.870 -0.714 0.000 1.093 117 L CA 0.523 54.920 54.840 -0.737 0.000 1.037 117 L CB -1.041 40.601 42.059 -0.696 0.000 2.095 117 L HN 0.689 nan 8.230 nan 0.000 0.739 118 D N 0.883 121.162 120.400 -0.201 0.000 2.619 118 D HA 0.172 4.813 4.640 0.001 0.000 0.224 118 D C 0.382 176.812 176.300 0.217 0.000 1.133 118 D CA 0.084 54.088 54.000 0.006 0.000 1.017 118 D CB 0.095 40.936 40.800 0.068 0.000 1.077 118 D HN 0.145 nan 8.370 nan 0.000 0.503 119 W N 0.866 122.244 121.300 0.130 0.000 1.916 119 W HA 0.630 5.290 4.660 0.000 0.000 0.403 119 W C 1.068 177.801 176.519 0.357 0.000 1.711 119 W CA -1.045 56.371 57.345 0.119 0.000 1.879 119 W CB 0.004 29.350 29.460 -0.190 0.000 1.359 119 W HN 0.095 nan 8.180 nan 0.000 0.718 120 G N -0.506 108.639 108.800 0.574 0.000 2.866 120 G HA2 0.436 4.396 3.960 0.001 0.000 0.289 120 G HA3 0.436 4.396 3.960 0.001 0.000 0.289 120 G C -2.217 172.942 174.900 0.432 0.000 1.396 120 G CA -0.957 44.417 45.100 0.456 0.000 0.848 120 G HN 0.072 nan 8.290 nan 0.000 0.515 121 P HA -0.185 nan 4.420 nan 0.000 0.223 121 P C 0.998 178.422 177.300 0.206 0.000 1.144 121 P CA 1.102 64.364 63.100 0.271 0.000 0.783 121 P CB 0.094 31.915 31.700 0.202 0.000 0.771 122 H N -0.145 118.982 119.070 0.094 0.000 2.521 122 H HA 0.032 4.589 4.556 0.001 0.000 0.286 122 H C 1.301 176.595 175.328 -0.056 0.000 1.034 122 H CA 1.333 57.392 56.048 0.019 0.000 1.278 122 H CB -0.456 29.308 29.762 0.004 0.000 1.386 122 H HN -0.012 nan 8.280 nan 0.000 0.567 123 M N -0.022 119.491 119.600 -0.145 0.000 2.431 123 M HA 0.250 4.731 4.480 0.001 0.000 0.237 123 M C -0.451 175.693 176.300 -0.260 0.000 1.130 123 M CA 0.259 55.323 55.300 -0.394 0.000 1.002 123 M CB 0.560 32.745 32.600 -0.692 0.000 1.524 123 M HN 0.044 nan 8.290 nan 0.000 0.482 124 I N -0.187 120.347 120.570 -0.059 0.000 2.321 124 I HA 0.193 4.363 4.170 0.001 0.000 0.291 124 I C -0.101 176.017 176.117 0.001 0.000 0.998 124 I CA -0.959 60.363 61.300 0.037 0.000 1.227 124 I CB 1.191 39.309 38.000 0.197 0.000 1.368 124 I HN 0.045 nan 8.210 nan 0.000 0.466 125 C N 5.818 125.115 119.300 -0.005 0.000 2.334 125 C HA -0.083 4.377 4.460 0.001 0.000 0.395 125 C C 2.203 177.217 174.990 0.040 0.000 1.507 125 C CA -0.138 58.883 59.018 0.005 0.000 1.494 125 C CB -0.976 26.792 27.740 0.048 0.000 2.509 125 C HN 0.948 nan 8.230 nan 0.000 0.599 126 R N 2.665 123.177 120.500 0.020 0.000 2.127 126 R HA -0.151 4.189 4.340 0.001 0.000 0.238 126 R C 1.218 177.550 176.300 0.052 0.000 1.134 126 R CA 2.234 58.357 56.100 0.038 0.000 0.975 126 R CB -0.403 29.913 30.300 0.026 0.000 0.865 126 R HN 0.832 nan 8.270 nan 0.000 0.447 127 D N 0.160 120.591 120.400 0.052 0.000 2.363 127 D HA -0.128 4.512 4.640 0.001 0.000 0.220 127 D C -0.063 176.280 176.300 0.071 0.000 0.994 127 D CA 0.355 54.388 54.000 0.055 0.000 0.890 127 D CB -0.327 40.503 40.800 0.050 0.000 0.906 127 D HN 0.211 nan 8.370 nan 0.000 0.530 128 D N 1.457 121.917 120.400 0.100 0.000 2.563 128 D HA 0.011 4.652 4.640 0.001 0.000 0.222 128 D C 1.158 177.532 176.300 0.123 0.000 1.145 128 D CA -0.027 54.056 54.000 0.138 0.000 1.001 128 D CB 0.260 41.186 40.800 0.210 0.000 1.049 128 D HN 0.078 nan 8.370 nan 0.000 0.515 129 T N -0.559 114.033 114.554 0.062 0.000 3.051 129 T HA -0.136 4.214 4.350 0.001 0.000 0.269 129 T C 1.631 176.318 174.700 -0.021 0.000 1.127 129 T CA 0.579 62.698 62.100 0.032 0.000 1.107 129 T CB 0.011 68.887 68.868 0.012 0.000 0.898 129 T HN 0.248 nan 8.240 nan 0.000 0.517 130 K N -0.358 119.993 120.400 -0.083 0.000 2.362 130 K HA -0.039 4.282 4.320 0.001 0.000 0.200 130 K C 0.625 176.935 176.600 -0.484 0.000 1.046 130 K CA 1.010 57.099 56.287 -0.329 0.000 0.952 130 K CB 0.014 32.237 32.500 -0.462 0.000 0.753 130 K HN 0.568 nan 8.250 nan 0.000 0.466 131 Y N -1.433 118.907 120.300 0.066 0.000 2.438 131 Y HA 0.132 4.682 4.550 0.001 0.000 0.274 131 Y C 0.778 176.731 175.900 0.090 0.000 1.085 131 Y CA -0.298 57.852 58.100 0.083 0.000 1.199 131 Y CB 0.356 38.886 38.460 0.116 0.000 1.317 131 Y HN -0.015 nan 8.280 nan 0.000 0.545 132 S N 1.017 116.854 115.700 0.229 0.000 2.634 132 S HA 0.116 4.586 4.470 0.001 0.000 0.261 132 S C 0.554 175.227 174.600 0.122 0.000 1.271 132 S CA 0.191 58.491 58.200 0.167 0.000 0.985 132 S CB 0.857 64.133 63.200 0.127 0.000 0.968 132 S HN 0.376 nan 8.310 nan 0.000 0.568 133 D N -1.783 118.684 120.400 0.113 0.000 2.501 133 D HA 0.232 4.873 4.640 0.001 0.000 0.224 133 D C 1.228 177.576 176.300 0.080 0.000 1.202 133 D CA 0.234 54.289 54.000 0.093 0.000 0.829 133 D CB -0.577 40.285 40.800 0.104 0.000 1.023 133 D HN 1.105 nan 8.370 nan 0.000 0.499 134 G N 0.817 109.662 108.800 0.074 0.000 2.196 134 G HA2 -0.410 3.550 3.960 0.001 0.000 0.268 134 G HA3 -0.410 3.550 3.960 0.001 0.000 0.268 134 G C 1.183 176.123 174.900 0.067 0.000 0.975 134 G CA 1.344 46.480 45.100 0.060 0.000 0.648 134 G HN 0.635 nan 8.290 nan 0.000 0.538 135 T N -2.286 112.329 114.554 0.101 0.000 3.054 135 T HA 0.631 4.981 4.350 0.001 0.000 0.259 135 T C 1.632 176.397 174.700 0.110 0.000 1.092 135 T CA 1.439 63.625 62.100 0.144 0.000 1.121 135 T CB 0.172 69.195 68.868 0.258 0.000 0.912 135 T HN 1.567 nan 8.240 nan 0.000 0.489 136 A N 2.135 124.952 122.820 -0.005 0.000 2.292 136 A HA 0.430 4.750 4.320 0.001 0.000 0.265 136 A C 0.597 178.135 177.584 -0.077 0.000 1.133 136 A CA -0.641 51.299 52.037 -0.160 0.000 0.807 136 A CB -0.009 18.864 19.000 -0.213 0.000 1.102 136 A HN 0.478 nan 8.150 nan 0.000 0.502 137 N N -0.861 117.777 118.700 -0.103 0.000 2.347 137 N HA 0.228 4.969 4.740 0.001 0.000 0.253 137 N C -0.557 174.935 175.510 -0.029 0.000 1.274 137 N CA -0.436 52.582 53.050 -0.052 0.000 0.941 137 N CB 0.180 38.633 38.487 -0.058 0.000 1.200 137 N HN 0.364 nan 8.380 nan 0.000 0.514 138 L N 1.089 122.310 121.223 -0.004 0.000 2.417 138 L HA 0.057 4.398 4.340 0.001 0.000 0.268 138 L C 0.759 177.645 176.870 0.026 0.000 1.158 138 L CA 0.098 54.948 54.840 0.016 0.000 0.819 138 L CB -0.163 41.909 42.059 0.023 0.000 1.112 138 L HN 0.446 nan 8.230 nan 0.000 0.458 139 D N 0.659 121.088 120.400 0.048 0.000 2.493 139 D HA -0.067 4.574 4.640 0.001 0.000 0.240 139 D C 1.005 177.356 176.300 0.086 0.000 1.142 139 D CA 0.389 54.435 54.000 0.077 0.000 0.872 139 D CB 1.096 41.959 40.800 0.104 0.000 1.173 139 D HN 0.700 nan 8.370 nan 0.000 0.467 140 T N 0.522 115.146 114.554 0.117 0.000 3.118 140 T HA 0.294 4.645 4.350 0.001 0.000 0.260 140 T C 0.915 175.682 174.700 0.112 0.000 1.139 140 T CA 0.351 62.520 62.100 0.114 0.000 1.085 140 T CB 0.245 69.200 68.868 0.145 0.000 0.934 140 T HN 0.376 nan 8.240 nan 0.000 0.518 141 G N 0.245 109.115 108.800 0.115 0.000 2.947 141 G HA2 0.647 4.608 3.960 0.001 0.000 0.293 141 G HA3 0.647 4.608 3.960 0.001 0.000 0.293 141 G C -0.816 174.121 174.900 0.062 0.000 1.243 141 G CA -0.567 44.569 45.100 0.060 0.000 0.802 141 G HN 0.439 nan 8.290 nan 0.000 0.560 142 A N -0.680 122.151 122.820 0.018 0.000 2.386 142 A HA 0.523 4.844 4.320 0.001 0.000 0.246 142 A C -0.051 177.673 177.584 0.234 0.000 1.089 142 A CA 0.609 52.720 52.037 0.123 0.000 0.790 142 A CB 0.264 19.378 19.000 0.192 0.000 1.042 142 A HN 0.724 nan 8.150 nan 0.000 0.497 143 D N -1.276 119.306 120.400 0.303 0.000 2.229 143 D HA 0.487 5.128 4.640 0.001 0.000 0.249 143 D C -1.076 175.517 176.300 0.488 0.000 1.027 143 D CA -0.296 53.913 54.000 0.348 0.000 0.923 143 D CB 0.693 41.618 40.800 0.207 0.000 1.174 143 D HN 0.287 nan 8.370 nan 0.000 0.443 144 F N 3.023 123.161 119.950 0.314 0.000 2.375 144 F HA 0.533 5.060 4.527 0.001 0.000 0.361 144 F C 0.742 176.562 175.800 0.035 0.000 1.117 144 F CA -0.871 57.201 58.000 0.120 0.000 1.037 144 F CB 1.056 40.072 39.000 0.026 0.000 1.192 144 F HN 0.493 nan 8.300 nan 0.000 0.452 145 A N 4.617 127.131 122.820 -0.510 0.000 1.972 145 A HA 0.003 4.323 4.320 0.001 0.000 0.219 145 A C 2.030 179.401 177.584 -0.355 0.000 1.169 145 A CA 1.625 53.451 52.037 -0.351 0.000 0.635 145 A CB -0.938 17.884 19.000 -0.296 0.000 0.810 145 A HN 0.949 nan 8.150 nan 0.000 0.446 146 A N -1.739 120.602 122.820 -0.798 0.000 2.238 146 A HA 0.608 4.928 4.320 0.001 0.000 0.208 146 A C 0.867 178.478 177.584 0.044 0.000 1.177 146 A CA 1.088 52.924 52.037 -0.336 0.000 0.804 146 A CB -0.628 18.156 19.000 -0.361 0.000 0.823 146 A HN 1.458 nan 8.150 nan 0.000 0.482 147 A N -1.170 121.735 122.820 0.142 0.000 2.586 147 A HA 0.653 4.973 4.320 0.001 0.000 0.290 147 A C -3.313 174.273 177.584 0.003 0.000 1.086 147 A CA -1.433 50.645 52.037 0.069 0.000 0.665 147 A CB 0.298 19.405 19.000 0.178 0.000 1.279 147 A HN -0.047 nan 8.150 nan 0.000 0.423 148 P HA 0.266 nan 4.420 nan 0.000 0.267 148 P C -1.034 176.398 177.300 0.221 0.000 1.209 148 P CA 0.628 63.679 63.100 -0.080 0.000 0.763 148 P CB 0.307 31.969 31.700 -0.064 0.000 0.816 149 D N 2.876 123.429 120.400 0.256 0.000 2.264 149 D HA 0.205 4.846 4.640 0.001 0.000 0.250 149 D C 0.230 176.598 176.300 0.113 0.000 1.113 149 D CA -0.082 54.074 54.000 0.259 0.000 0.871 149 D CB 0.390 41.353 40.800 0.272 0.000 1.167 149 D HN 0.116 nan 8.370 nan 0.000 0.447 150 I N 1.853 122.431 120.570 0.012 0.000 2.519 150 I HA 0.083 4.254 4.170 0.001 0.000 0.287 150 I C 0.486 176.339 176.117 -0.439 0.000 1.047 150 I CA -0.429 60.712 61.300 -0.264 0.000 1.381 150 I CB 0.863 38.623 38.000 -0.400 0.000 1.417 150 I HN 0.355 nan 8.210 nan 0.000 0.540 151 D N 5.052 125.183 120.400 -0.448 0.000 2.422 151 D HA 0.071 4.711 4.640 0.001 0.000 0.227 151 D C 1.055 177.094 176.300 -0.436 0.000 1.190 151 D CA -0.026 53.761 54.000 -0.356 0.000 0.905 151 D CB 0.285 40.909 40.800 -0.295 0.000 1.034 151 D HN 0.286 nan 8.370 nan 0.000 0.507 152 H N 3.245 122.249 119.070 -0.110 0.000 2.559 152 H HA 0.025 4.582 4.556 0.001 0.000 0.273 152 H C 1.370 176.643 175.328 -0.091 0.000 1.000 152 H CA 0.487 56.488 56.048 -0.078 0.000 1.195 152 H CB 0.532 30.278 29.762 -0.026 0.000 1.368 152 H HN 0.487 nan 8.280 nan 0.000 0.592 153 L N 0.305 121.504 121.223 -0.040 0.000 2.591 153 L HA 0.012 4.353 4.340 0.001 0.000 0.228 153 L C 1.104 177.913 176.870 -0.101 0.000 1.133 153 L CA -0.043 54.764 54.840 -0.055 0.000 0.880 153 L CB -0.021 42.012 42.059 -0.044 0.000 1.033 153 L HN 0.107 nan 8.230 nan 0.000 0.450 154 N N 0.802 119.400 118.700 -0.170 0.000 2.458 154 N HA -0.088 4.653 4.740 0.001 0.000 0.270 154 N C 0.436 175.856 175.510 -0.151 0.000 1.102 154 N CA 0.278 53.206 53.050 -0.204 0.000 0.967 154 N CB 1.691 39.962 38.487 -0.360 0.000 1.078 154 N HN 0.038 nan 8.380 nan 0.000 0.471 155 D N 2.940 123.284 120.400 -0.094 0.000 2.144 155 D HA -0.138 4.503 4.640 0.001 0.000 0.199 155 D C 1.917 178.192 176.300 -0.041 0.000 0.984 155 D CA 1.234 55.201 54.000 -0.054 0.000 0.834 155 D CB 0.225 41.009 40.800 -0.026 0.000 0.955 155 D HN 0.644 nan 8.370 nan 0.000 0.465 156 R N -0.287 120.173 120.500 -0.065 0.000 2.092 156 R HA -0.084 4.256 4.340 0.001 0.000 0.231 156 R C 1.996 178.268 176.300 -0.047 0.000 1.119 156 R CA 1.000 57.082 56.100 -0.030 0.000 0.970 156 R CB -0.204 30.070 30.300 -0.043 0.000 0.864 156 R HN 0.105 nan 8.270 nan 0.000 0.440 157 V N 1.380 121.145 119.914 -0.249 0.000 2.261 157 V HA -0.274 3.846 4.120 0.001 0.000 0.246 157 V C 2.369 178.506 176.094 0.070 0.000 1.047 157 V CA 1.987 64.091 62.300 -0.327 0.000 1.015 157 V CB -0.527 30.925 31.823 -0.617 0.000 0.642 157 V HN 0.466 nan 8.190 nan 0.000 0.446 158 Q N -0.465 119.379 119.800 0.072 0.000 2.061 158 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 158 Q C 2.489 178.603 176.000 0.191 0.000 0.984 158 Q CA 1.739 57.636 55.803 0.157 0.000 0.846 158 Q CB -0.267 28.451 28.738 -0.034 0.000 0.902 158 Q HN 0.584 nan 8.270 nan 0.000 0.421 159 R N 0.690 121.265 120.500 0.124 0.000 2.073 159 R HA -0.130 4.210 4.340 0.001 0.000 0.234 159 R C 2.145 178.568 176.300 0.206 0.000 1.134 159 R CA 1.421 57.604 56.100 0.138 0.000 0.952 159 R CB -0.125 30.235 30.300 0.099 0.000 0.850 159 R HN 0.354 nan 8.270 nan 0.000 0.433 160 E N 0.579 120.928 120.200 0.249 0.000 2.152 160 E HA -0.128 4.223 4.350 0.001 0.000 0.192 160 E C 2.076 178.870 176.600 0.324 0.000 0.983 160 E CA 0.778 57.360 56.400 0.303 0.000 0.818 160 E CB 0.005 29.938 29.700 0.388 0.000 0.758 160 E HN 0.310 nan 8.360 nan 0.000 0.467 161 L N 0.871 122.302 121.223 0.347 0.000 2.109 161 L HA -0.143 4.198 4.340 0.001 0.000 0.207 161 L C 2.365 179.422 176.870 0.312 0.000 1.086 161 L CA 1.026 56.049 54.840 0.305 0.000 0.760 161 L CB -0.216 41.942 42.059 0.166 0.000 0.910 161 L HN 0.027 nan 8.230 nan 0.000 0.437 162 K N 0.023 120.623 120.400 0.333 0.000 2.057 162 K HA -0.238 4.083 4.320 0.001 0.000 0.207 162 K C 1.998 178.743 176.600 0.241 0.000 1.049 162 K CA 1.460 57.911 56.287 0.274 0.000 0.931 162 K CB -0.068 32.572 32.500 0.233 0.000 0.714 162 K HN 0.290 nan 8.250 nan 0.000 0.440 163 E N 0.179 120.537 120.200 0.264 0.000 2.058 163 E HA -0.241 4.109 4.350 0.001 0.000 0.194 163 E C 1.830 178.646 176.600 0.359 0.000 0.997 163 E CA 1.320 57.890 56.400 0.284 0.000 0.801 163 E CB -0.156 29.710 29.700 0.277 0.000 0.746 163 E HN 0.392 nan 8.360 nan 0.000 0.450 164 W N 1.278 122.659 121.300 0.136 0.000 2.355 164 W HA -0.163 4.498 4.660 0.001 0.000 0.309 164 W C 1.803 178.393 176.519 0.117 0.000 1.206 164 W CA 1.546 58.885 57.345 -0.010 0.000 1.284 164 W CB -0.543 28.717 29.460 -0.334 0.000 1.145 164 W HN 0.078 nan 8.180 nan 0.000 0.502 165 L N 0.199 121.314 121.223 -0.180 0.000 2.042 165 L HA -0.271 4.070 4.340 0.001 0.000 0.210 165 L C 2.588 179.500 176.870 0.070 0.000 1.076 165 L CA 1.463 56.062 54.840 -0.402 0.000 0.749 165 L CB -1.049 40.784 42.059 -0.377 0.000 0.893 165 L HN 0.050 nan 8.230 nan 0.000 0.432 166 L N -1.806 119.530 121.223 0.189 0.000 2.131 166 L HA -0.230 4.111 4.340 0.001 0.000 0.210 166 L C 2.385 179.402 176.870 0.246 0.000 1.092 166 L CA 1.228 56.211 54.840 0.238 0.000 0.759 166 L CB -0.545 41.645 42.059 0.218 0.000 0.903 166 L HN 0.442 nan 8.230 nan 0.000 0.435 167 W N 0.846 122.190 121.300 0.074 0.000 2.388 167 W HA -0.140 4.520 4.660 0.000 0.000 0.294 167 W C 2.129 178.682 176.519 0.055 0.000 1.212 167 W CA 1.060 58.468 57.345 0.106 0.000 1.271 167 W CB -0.067 29.544 29.460 0.252 0.000 1.126 167 W HN -0.046 nan 8.180 nan 0.000 0.535 168 L N 0.778 122.000 121.223 -0.003 0.000 2.083 168 L HA -0.230 4.110 4.340 0.001 0.000 0.209 168 L C 2.526 179.432 176.870 0.060 0.000 1.083 168 L CA 1.486 56.281 54.840 -0.074 0.000 0.752 168 L CB -0.802 41.238 42.059 -0.032 0.000 0.899 168 L HN -0.031 nan 8.230 nan 0.000 0.433 169 K N -0.126 120.345 120.400 0.117 0.000 2.021 169 K HA -0.087 4.233 4.320 0.001 0.000 0.205 169 K C 2.382 178.964 176.600 -0.031 0.000 1.047 169 K CA 1.652 57.977 56.287 0.064 0.000 0.943 169 K CB -0.228 32.314 32.500 0.070 0.000 0.725 169 K HN 0.337 nan 8.250 nan 0.000 0.439 170 S N 0.951 116.632 115.700 -0.031 0.000 2.406 170 S HA -0.132 4.338 4.470 0.001 0.000 0.228 170 S C 1.767 176.279 174.600 -0.147 0.000 1.020 170 S CA 1.264 59.433 58.200 -0.050 0.000 0.965 170 S CB 0.002 63.219 63.200 0.027 0.000 0.798 170 S HN 0.199 nan 8.310 nan 0.000 0.488 171 D N 0.781 120.974 120.400 -0.345 0.000 2.324 171 D HA 0.150 4.790 4.640 0.001 0.000 0.212 171 D C 1.724 177.758 176.300 -0.443 0.000 0.984 171 D CA 0.610 54.317 54.000 -0.487 0.000 0.885 171 D CB 0.193 40.327 40.800 -1.110 0.000 0.996 171 D HN 0.438 nan 8.370 nan 0.000 0.505 172 L N -1.099 119.849 121.223 -0.458 0.000 2.575 172 L HA 0.313 4.653 4.340 0.001 0.000 0.228 172 L C 1.568 178.194 176.870 -0.407 0.000 1.075 172 L CA 0.607 55.196 54.840 -0.418 0.000 0.867 172 L CB 0.701 42.503 42.059 -0.428 0.000 1.097 172 L HN 0.152 nan 8.230 nan 0.000 0.485 173 G N 0.012 108.650 108.800 -0.271 0.000 2.159 173 G HA2 -0.251 3.709 3.960 0.001 0.000 0.227 173 G HA3 -0.251 3.709 3.960 0.001 0.000 0.227 173 G C 0.068 174.901 174.900 -0.111 0.000 0.986 173 G CA -0.602 44.400 45.100 -0.162 0.000 0.651 173 G HN 0.059 nan 8.290 nan 0.000 0.523 174 F N 1.577 121.465 119.950 -0.103 0.000 2.553 174 F HA 0.308 4.835 4.527 0.000 0.000 0.356 174 F C 1.519 177.211 175.800 -0.180 0.000 1.142 174 F CA 0.674 58.608 58.000 -0.110 0.000 1.322 174 F CB 0.638 39.596 39.000 -0.070 0.000 1.126 174 F HN 0.063 nan 8.300 nan 0.000 0.599 175 D N 1.050 121.476 120.400 0.044 0.000 2.422 175 D HA 0.307 4.947 4.640 0.001 0.000 0.218 175 D C 0.348 176.426 176.300 -0.370 0.000 1.047 175 D CA 0.552 54.480 54.000 -0.120 0.000 0.885 175 D CB 0.650 41.445 40.800 -0.009 0.000 1.035 175 D HN 0.435 nan 8.370 nan 0.000 0.502 176 A N 0.060 122.608 122.820 -0.453 0.000 2.588 176 A HA 0.597 4.917 4.320 0.001 0.000 0.290 176 A C -2.051 175.198 177.584 -0.559 0.000 1.136 176 A CA -0.880 50.772 52.037 -0.641 0.000 0.681 176 A CB 0.835 19.700 19.000 -0.225 0.000 1.282 176 A HN 0.109 nan 8.150 nan 0.000 0.421 177 W N -0.017 121.245 121.300 -0.064 0.000 2.781 177 W HA 0.774 5.434 4.660 0.001 0.000 0.345 177 W C 0.297 176.723 176.519 -0.154 0.000 1.085 177 W CA -0.780 56.495 57.345 -0.116 0.000 1.198 177 W CB 1.390 30.797 29.460 -0.089 0.000 1.423 177 W HN 0.630 nan 8.180 nan 0.000 0.532 178 R N 2.848 123.409 120.500 0.102 0.000 2.360 178 R HA 0.409 4.749 4.340 0.001 0.000 0.318 178 R C -1.429 174.891 176.300 0.032 0.000 0.950 178 R CA -0.559 55.471 56.100 -0.117 0.000 0.837 178 R CB 0.778 30.810 30.300 -0.447 0.000 1.165 178 R HN 0.759 nan 8.270 nan 0.000 0.458 179 L N 4.527 125.772 121.223 0.035 0.000 2.282 179 L HA 0.369 4.710 4.340 0.001 0.000 0.287 179 L C 0.757 177.702 176.870 0.125 0.000 1.075 179 L CA -0.647 54.251 54.840 0.098 0.000 0.839 179 L CB 1.155 43.294 42.059 0.132 0.000 1.219 179 L HN 0.590 nan 8.230 nan 0.000 0.434 180 A N 3.639 126.581 122.820 0.203 0.000 2.477 180 A HA 0.160 4.481 4.320 0.001 0.000 0.246 180 A C 0.378 178.137 177.584 0.291 0.000 1.078 180 A CA -0.187 52.026 52.037 0.293 0.000 0.770 180 A CB -0.217 19.016 19.000 0.388 0.000 1.011 180 A HN 0.703 nan 8.150 nan 0.000 0.494 181 F N 1.317 121.328 119.950 0.101 0.000 2.829 181 F HA -0.306 4.222 4.527 0.001 0.000 0.237 181 F C 1.304 177.047 175.800 -0.094 0.000 1.017 181 F CA 0.324 58.354 58.000 0.050 0.000 0.882 181 F CB -1.228 37.840 39.000 0.113 0.000 0.795 181 F HN 0.832 nan 8.300 nan 0.000 0.848 182 A N 1.237 123.917 122.820 -0.234 0.000 2.172 182 A HA -0.105 4.215 4.320 0.001 0.000 0.216 182 A C 2.188 179.383 177.584 -0.648 0.000 1.154 182 A CA 1.129 52.810 52.037 -0.592 0.000 0.701 182 A CB -0.261 18.475 19.000 -0.440 0.000 0.789 182 A HN 0.417 nan 8.150 nan 0.000 0.465 183 R N -0.370 119.813 120.500 -0.528 0.000 2.276 183 R HA -0.034 4.307 4.340 0.001 0.000 0.203 183 R C 2.055 177.969 176.300 -0.644 0.000 1.017 183 R CA 0.797 56.652 56.100 -0.409 0.000 1.010 183 R CB -1.087 29.137 30.300 -0.126 0.000 0.900 183 R HN 0.510 nan 8.270 nan 0.000 0.469 184 G N -0.113 107.952 108.800 -1.226 0.000 2.509 184 G HA2 -0.160 3.801 3.960 0.001 0.000 0.218 184 G HA3 -0.160 3.801 3.960 0.001 0.000 0.218 184 G C 0.164 174.972 174.900 -0.153 0.000 1.124 184 G CA 0.732 45.326 45.100 -0.843 0.000 0.776 184 G HN 0.371 nan 8.290 nan 0.000 0.547 185 Y N -1.442 118.793 120.300 -0.108 0.000 2.625 185 Y HA 0.674 5.224 4.550 0.000 0.000 0.338 185 Y C 0.095 176.028 175.900 0.055 0.000 1.123 185 Y CA -1.660 56.454 58.100 0.022 0.000 1.046 185 Y CB 0.490 38.981 38.460 0.052 0.000 1.299 185 Y HN 0.010 nan 8.280 nan 0.000 0.464 186 S N 0.544 116.388 115.700 0.239 0.000 2.600 186 S HA 0.265 4.735 4.470 0.001 0.000 0.265 186 S C -1.967 172.701 174.600 0.114 0.000 1.325 186 S CA -0.884 57.395 58.200 0.131 0.000 1.002 186 S CB 1.046 64.290 63.200 0.073 0.000 0.921 186 S HN 0.658 nan 8.310 nan 0.000 0.554 187 P HA -0.075 nan 4.420 nan 0.000 0.218 187 P C 0.919 178.058 177.300 -0.268 0.000 1.149 187 P CA 1.139 63.965 63.100 -0.457 0.000 0.817 187 P CB -0.018 31.153 31.700 -0.881 0.000 0.785 188 E N -0.496 119.616 120.200 -0.146 0.000 2.058 188 E HA -0.149 4.201 4.350 0.001 0.000 0.194 188 E C 2.175 178.729 176.600 -0.077 0.000 0.997 188 E CA 1.414 57.750 56.400 -0.107 0.000 0.801 188 E CB -0.847 28.814 29.700 -0.065 0.000 0.746 188 E HN 0.151 nan 8.360 nan 0.000 0.450 189 M N -0.159 119.442 119.600 0.002 0.000 2.175 189 M HA 0.009 4.489 4.480 0.001 0.000 0.264 189 M C 2.294 178.605 176.300 0.018 0.000 1.063 189 M CA 1.435 56.724 55.300 -0.019 0.000 1.119 189 M CB -1.110 31.536 32.600 0.077 0.000 1.377 189 M HN 0.172 nan 8.290 nan 0.000 0.415 190 A N 0.269 123.220 122.820 0.219 0.000 1.933 190 A HA -0.207 4.113 4.320 0.001 0.000 0.218 190 A C 2.340 179.989 177.584 0.110 0.000 1.175 190 A CA 1.971 54.204 52.037 0.325 0.000 0.628 190 A CB -0.685 18.575 19.000 0.434 0.000 0.814 190 A HN 0.510 nan 8.150 nan 0.000 0.444 191 K N -0.247 120.125 120.400 -0.047 0.000 2.097 191 K HA -0.092 4.229 4.320 0.001 0.000 0.206 191 K C 1.822 178.367 176.600 -0.092 0.000 1.049 191 K CA 1.483 57.722 56.287 -0.080 0.000 0.933 191 K CB -0.280 32.145 32.500 -0.126 0.000 0.717 191 K HN 0.237 nan 8.250 nan 0.000 0.442 192 V N 0.823 120.618 119.914 -0.198 0.000 2.255 192 V HA -0.283 3.837 4.120 0.001 0.000 0.247 192 V C 2.072 177.981 176.094 -0.308 0.000 1.051 192 V CA 1.905 64.012 62.300 -0.323 0.000 1.018 192 V CB -0.647 30.839 31.823 -0.562 0.000 0.641 192 V HN 0.313 nan 8.190 nan 0.000 0.445 193 Y N -0.623 119.664 120.300 -0.023 0.000 2.242 193 Y HA -0.083 4.467 4.550 0.001 0.000 0.291 193 Y C 2.216 178.158 175.900 0.070 0.000 1.137 193 Y CA 1.111 59.202 58.100 -0.014 0.000 1.181 193 Y CB -0.607 37.791 38.460 -0.104 0.000 0.989 193 Y HN 0.164 nan 8.280 nan 0.000 0.527 194 I N -0.049 120.650 120.570 0.216 0.000 2.133 194 I HA -0.291 3.880 4.170 0.001 0.000 0.238 194 I C 1.810 178.021 176.117 0.158 0.000 1.074 194 I CA 1.651 63.090 61.300 0.231 0.000 1.342 194 I CB -0.341 37.762 38.000 0.172 0.000 1.053 194 I HN 0.102 nan 8.210 nan 0.000 0.404 195 D N 0.773 121.218 120.400 0.076 0.000 2.218 195 D HA -0.125 4.516 4.640 0.001 0.000 0.204 195 D C 1.998 178.334 176.300 0.060 0.000 0.976 195 D CA 1.343 55.371 54.000 0.047 0.000 0.853 195 D CB -0.398 40.405 40.800 0.004 0.000 0.939 195 D HN 0.413 nan 8.370 nan 0.000 0.481 196 G N -0.528 108.314 108.800 0.070 0.000 2.985 196 G HA2 -0.045 3.916 3.960 0.001 0.000 0.209 196 G HA3 -0.045 3.916 3.960 0.001 0.000 0.209 196 G C 1.219 176.207 174.900 0.147 0.000 1.165 196 G CA 0.993 46.143 45.100 0.084 0.000 0.776 196 G HN 0.389 nan 8.290 nan 0.000 0.541 197 T N -3.937 110.742 114.554 0.210 0.000 3.058 197 T HA 0.253 4.604 4.350 0.001 0.000 0.278 197 T C 1.016 175.846 174.700 0.217 0.000 0.974 197 T CA 0.694 62.965 62.100 0.285 0.000 0.893 197 T CB 0.106 69.275 68.868 0.502 0.000 1.138 197 T HN 0.117 nan 8.240 nan 0.000 0.529 198 S N 2.956 118.741 115.700 0.141 0.000 3.477 198 S HA -0.085 4.385 4.470 0.001 0.000 0.371 198 S C -2.048 172.535 174.600 -0.028 0.000 0.965 198 S CA 0.529 58.762 58.200 0.055 0.000 1.239 198 S CB -1.422 61.800 63.200 0.036 0.000 0.918 198 S HN 0.706 nan 8.310 nan 0.000 0.498 199 P HA 0.266 nan 4.420 nan 0.000 0.274 199 P C 1.022 178.205 177.300 -0.194 0.000 1.231 199 P CA -0.284 62.616 63.100 -0.333 0.000 0.790 199 P CB 0.967 32.300 31.700 -0.612 0.000 0.951 200 S N 1.807 117.390 115.700 -0.194 0.000 2.419 200 S HA -0.037 4.434 4.470 0.001 0.000 0.233 200 S C 0.889 175.433 174.600 -0.093 0.000 1.016 200 S CA 0.787 58.933 58.200 -0.090 0.000 0.974 200 S CB -1.011 62.176 63.200 -0.022 0.000 0.786 200 S HN 0.552 nan 8.310 nan 0.000 0.492 201 L N -3.502 117.635 121.223 -0.145 0.000 2.653 201 L HA 0.891 5.232 4.340 0.001 0.000 0.257 201 L C -1.251 175.541 176.870 -0.130 0.000 0.969 201 L CA -0.948 53.807 54.840 -0.140 0.000 0.869 201 L CB 1.349 43.289 42.059 -0.199 0.000 1.439 201 L HN 0.010 nan 8.230 nan 0.000 0.414 202 A N 1.610 124.394 122.820 -0.061 0.000 2.522 202 A HA 0.691 5.012 4.320 0.001 0.000 0.285 202 A C -1.075 176.470 177.584 -0.065 0.000 1.198 202 A CA -0.462 51.600 52.037 0.041 0.000 0.742 202 A CB 1.351 20.485 19.000 0.223 0.000 1.176 202 A HN 1.329 nan 8.150 nan 0.000 0.444 203 V N 3.416 123.199 119.914 -0.219 0.000 2.385 203 V HA 0.676 4.797 4.120 0.001 0.000 0.269 203 V C 0.481 176.307 176.094 -0.446 0.000 1.043 203 V CA 0.116 62.136 62.300 -0.467 0.000 0.906 203 V CB 0.835 32.166 31.823 -0.821 0.000 0.995 203 V HN 1.266 nan 8.190 nan 0.000 0.467 204 A N 5.380 127.943 122.820 -0.427 0.000 2.309 204 A HA 0.515 4.836 4.320 0.001 0.000 0.298 204 A C 0.172 177.606 177.584 -0.251 0.000 1.165 204 A CA -0.526 51.274 52.037 -0.396 0.000 0.821 204 A CB 0.580 19.088 19.000 -0.820 0.000 1.102 204 A HN 0.913 nan 8.150 nan 0.000 0.500 205 E N 2.842 123.045 120.200 0.004 0.000 1.963 205 E HA 0.397 4.747 4.350 0.001 0.000 0.274 205 E C -1.410 175.219 176.600 0.049 0.000 1.061 205 E CA -0.219 56.344 56.400 0.272 0.000 0.847 205 E CB 0.447 30.336 29.700 0.315 0.000 1.083 205 E HN 0.335 nan 8.360 nan 0.000 0.402 206 V N 6.334 126.225 119.914 -0.038 0.000 2.275 206 V HA 0.155 4.275 4.120 0.001 0.000 0.272 206 V C -0.644 175.399 176.094 -0.085 0.000 1.028 206 V CA -0.812 61.382 62.300 -0.176 0.000 0.810 206 V CB 0.310 31.878 31.823 -0.425 0.000 1.043 206 V HN 0.623 nan 8.190 nan 0.000 0.453 207 W N 5.215 126.309 121.300 -0.343 0.000 2.282 207 W HA 0.518 5.179 4.660 0.001 0.000 0.322 207 W C -0.507 175.816 176.519 -0.326 0.000 1.011 207 W CA -1.087 55.879 57.345 -0.632 0.000 1.392 207 W CB 0.887 29.899 29.460 -0.747 0.000 1.215 207 W HN 0.483 nan 8.180 nan 0.000 0.394 208 D N 3.511 123.977 120.400 0.111 0.000 2.181 208 D HA 0.154 4.795 4.640 0.001 0.000 0.248 208 D C 0.205 176.615 176.300 0.183 0.000 1.020 208 D CA -0.353 53.673 54.000 0.043 0.000 0.891 208 D CB 1.248 42.005 40.800 -0.071 0.000 1.187 208 D HN 0.201 nan 8.370 nan 0.000 0.443 209 N N 1.029 119.749 118.700 0.033 0.000 2.441 209 N HA 0.047 4.788 4.740 0.001 0.000 0.251 209 N C -0.050 175.559 175.510 0.164 0.000 1.242 209 N CA 0.220 53.269 53.050 -0.002 0.000 0.898 209 N CB 0.872 39.303 38.487 -0.094 0.000 1.100 209 N HN 0.405 nan 8.380 nan 0.000 0.443 210 M N 1.648 121.296 119.600 0.080 0.000 2.264 210 M HA 0.330 4.810 4.480 0.001 0.000 0.352 210 M C -0.216 176.105 176.300 0.035 0.000 1.173 210 M CA -0.631 54.708 55.300 0.065 0.000 1.075 210 M CB 0.968 33.571 32.600 0.006 0.000 1.621 210 M HN 0.540 nan 8.290 nan 0.000 0.457 211 A N 3.574 126.425 122.820 0.053 0.000 2.524 211 A HA 0.424 4.744 4.320 0.001 0.000 0.250 211 A C 0.059 177.662 177.584 0.032 0.000 1.078 211 A CA 0.267 52.330 52.037 0.043 0.000 0.761 211 A CB -0.549 18.486 19.000 0.057 0.000 1.012 211 A HN 0.850 nan 8.150 nan 0.000 0.500 212 T N 0.371 114.940 114.554 0.026 0.000 2.916 212 T HA 0.781 5.132 4.350 0.001 0.000 0.292 212 T C 0.390 175.110 174.700 0.032 0.000 1.064 212 T CA -0.145 61.973 62.100 0.030 0.000 1.011 212 T CB 1.667 70.545 68.868 0.015 0.000 1.152 212 T HN 1.097 nan 8.240 nan 0.000 0.510 213 G N -0.571 108.253 108.800 0.040 0.000 2.583 213 G HA2 0.514 4.474 3.960 0.001 0.000 0.280 213 G HA3 0.514 4.474 3.960 0.001 0.000 0.280 213 G C 1.045 175.961 174.900 0.026 0.000 1.376 213 G CA -0.460 44.663 45.100 0.038 0.000 1.043 213 G HN 1.070 nan 8.290 nan 0.000 0.538 214 G N -0.537 108.277 108.800 0.025 0.000 2.484 214 G HA2 -0.060 3.900 3.960 0.001 0.000 0.218 214 G HA3 -0.060 3.900 3.960 0.001 0.000 0.218 214 G C 1.058 175.968 174.900 0.017 0.000 1.130 214 G CA 1.419 46.529 45.100 0.017 0.000 0.784 214 G HN 0.620 nan 8.290 nan 0.000 0.543 215 D N -1.187 119.228 120.400 0.025 0.000 2.339 215 D HA 0.234 4.874 4.640 0.001 0.000 0.217 215 D C 1.735 178.049 176.300 0.023 0.000 1.050 215 D CA 0.633 54.648 54.000 0.025 0.000 0.856 215 D CB -0.324 40.497 40.800 0.034 0.000 0.922 215 D HN 0.391 nan 8.370 nan 0.000 0.518 216 G N -0.034 108.779 108.800 0.021 0.000 2.241 216 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 216 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 216 G C 0.227 175.146 174.900 0.032 0.000 0.998 216 G CA 0.137 45.248 45.100 0.018 0.000 0.621 216 G HN 0.471 nan 8.290 nan 0.000 0.519 217 K N 2.156 122.580 120.400 0.040 0.000 2.185 217 K HA 0.450 4.770 4.320 0.001 0.000 0.271 217 K C -2.169 174.462 176.600 0.053 0.000 1.013 217 K CA -1.494 54.820 56.287 0.045 0.000 0.943 217 K CB 1.181 33.711 32.500 0.050 0.000 0.998 217 K HN 0.133 nan 8.250 nan 0.000 0.468 218 P HA -0.018 nan 4.420 nan 0.000 0.271 218 P C -0.882 176.451 177.300 0.056 0.000 1.218 218 P CA -0.267 62.859 63.100 0.044 0.000 0.780 218 P CB 0.484 32.203 31.700 0.031 0.000 0.901 219 N N 0.954 119.691 118.700 0.061 0.000 2.415 219 N HA -0.065 4.676 4.740 0.001 0.000 0.248 219 N C 1.051 176.634 175.510 0.121 0.000 1.271 219 N CA -0.102 53.013 53.050 0.108 0.000 0.913 219 N CB -0.235 38.308 38.487 0.094 0.000 1.129 219 N HN 0.517 nan 8.380 nan 0.000 0.444 220 Y N 0.622 120.988 120.300 0.111 0.000 2.181 220 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 220 Y C 0.540 176.482 175.900 0.070 0.000 1.146 220 Y CA 1.211 59.395 58.100 0.140 0.000 1.164 220 Y CB 0.037 38.653 38.460 0.260 0.000 0.982 220 Y HN 0.459 nan 8.280 nan 0.000 0.515 221 D N 1.009 121.424 120.400 0.025 0.000 2.336 221 D HA 0.062 4.702 4.640 0.001 0.000 0.249 221 D C -0.382 175.882 176.300 -0.059 0.000 1.213 221 D CA 0.094 54.060 54.000 -0.056 0.000 0.870 221 D CB 0.734 41.610 40.800 0.127 0.000 1.076 221 D HN 0.375 nan 8.370 nan 0.000 0.483 222 Q N 2.836 122.553 119.800 -0.138 0.000 2.165 222 Q HA 0.078 4.418 4.340 0.001 0.000 0.245 222 Q C 0.197 176.163 176.000 -0.058 0.000 0.841 222 Q CA -0.280 55.475 55.803 -0.080 0.000 1.078 222 Q CB 0.889 29.540 28.738 -0.146 0.000 1.169 222 Q HN 0.488 nan 8.270 nan 0.000 0.475 223 D N 1.248 121.620 120.400 -0.047 0.000 2.149 223 D HA -0.142 4.499 4.640 0.001 0.000 0.198 223 D C 1.700 178.083 176.300 0.138 0.000 0.990 223 D CA 1.449 55.444 54.000 -0.008 0.000 0.839 223 D CB 0.221 41.127 40.800 0.176 0.000 0.948 223 D HN 0.331 nan 8.370 nan 0.000 0.460 224 A N 0.130 123.040 122.820 0.150 0.000 1.933 224 A HA -0.233 4.088 4.320 0.001 0.000 0.218 224 A C 2.094 179.789 177.584 0.184 0.000 1.175 224 A CA 1.599 53.738 52.037 0.170 0.000 0.628 224 A CB -0.723 18.360 19.000 0.138 0.000 0.814 224 A HN 0.366 nan 8.150 nan 0.000 0.444 225 H N 0.764 119.875 119.070 0.068 0.000 2.333 225 H HA -0.075 4.481 4.556 0.001 0.000 0.302 225 H C 2.279 177.658 175.328 0.085 0.000 1.075 225 H CA 1.737 57.832 56.048 0.078 0.000 1.348 225 H CB -0.028 29.775 29.762 0.068 0.000 1.393 225 H HN 0.651 nan 8.280 nan 0.000 0.509 226 R N 0.337 120.943 120.500 0.177 0.000 2.189 226 R HA -0.077 4.264 4.340 0.001 0.000 0.218 226 R C 2.188 178.640 176.300 0.254 0.000 1.074 226 R CA 1.118 57.284 56.100 0.110 0.000 0.991 226 R CB -0.267 29.936 30.300 -0.161 0.000 0.883 226 R HN 0.185 nan 8.270 nan 0.000 0.457 227 Q N 1.934 121.936 119.800 0.338 0.000 2.084 227 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 227 Q C 1.365 177.531 176.000 0.276 0.000 0.978 227 Q CA 2.078 58.151 55.803 0.450 0.000 0.844 227 Q CB -0.302 28.665 28.738 0.382 0.000 0.898 227 Q HN 0.573 nan 8.270 nan 0.000 0.426 228 N N -0.796 118.010 118.700 0.178 0.000 2.094 228 N HA -0.166 4.575 4.740 0.001 0.000 0.191 228 N C 1.615 177.228 175.510 0.171 0.000 1.023 228 N CA 1.357 54.484 53.050 0.129 0.000 0.857 228 N CB -0.147 38.354 38.487 0.023 0.000 1.013 228 N HN 0.239 nan 8.380 nan 0.000 0.426 229 L N 0.657 121.970 121.223 0.150 0.000 2.056 229 L HA -0.106 4.234 4.340 0.001 0.000 0.207 229 L C 2.460 179.499 176.870 0.281 0.000 1.078 229 L CA 0.802 55.747 54.840 0.175 0.000 0.749 229 L CB -0.595 41.541 42.059 0.129 0.000 0.901 229 L HN 0.193 nan 8.230 nan 0.000 0.433 230 V N -3.259 116.866 119.914 0.352 0.000 2.548 230 V HA -0.102 4.019 4.120 0.001 0.000 0.249 230 V C 2.107 178.440 176.094 0.397 0.000 1.055 230 V CA 1.463 64.037 62.300 0.457 0.000 1.065 230 V CB -0.802 31.370 31.823 0.583 0.000 0.681 230 V HN 0.372 nan 8.190 nan 0.000 0.462 231 N N -0.145 118.739 118.700 0.306 0.000 2.166 231 N HA -0.189 4.551 4.740 0.001 0.000 0.186 231 N C 1.334 176.973 175.510 0.214 0.000 1.019 231 N CA 2.069 55.255 53.050 0.227 0.000 0.856 231 N CB -0.612 37.980 38.487 0.177 0.000 0.993 231 N HN 0.824 nan 8.380 nan 0.000 0.426 232 W N 1.542 122.887 121.300 0.074 0.000 2.379 232 W HA -0.108 4.553 4.660 0.002 0.000 0.307 232 W C 1.965 178.491 176.519 0.013 0.000 1.200 232 W CA 0.958 58.320 57.345 0.029 0.000 1.297 232 W CB -0.252 29.211 29.460 0.004 0.000 1.140 232 W HN -0.227 nan 8.180 nan 0.000 0.507 233 V N 0.883 120.999 119.914 0.336 0.000 2.343 233 V HA -0.324 3.796 4.120 0.001 0.000 0.247 233 V C 2.088 178.187 176.094 0.008 0.000 1.051 233 V CA 2.324 64.671 62.300 0.079 0.000 1.036 233 V CB -1.003 30.691 31.823 -0.215 0.000 0.654 233 V HN 0.109 nan 8.190 nan 0.000 0.451 234 D N 0.258 120.776 120.400 0.196 0.000 2.092 234 D HA -0.187 4.453 4.640 0.001 0.000 0.193 234 D C 2.261 178.574 176.300 0.022 0.000 0.994 234 D CA 1.469 55.595 54.000 0.209 0.000 0.828 234 D CB -0.211 40.714 40.800 0.208 0.000 0.963 234 D HN 0.420 nan 8.370 nan 0.000 0.450 235 K N 0.257 120.613 120.400 -0.072 0.000 2.209 235 K HA -0.061 4.260 4.320 0.001 0.000 0.204 235 K C 1.937 178.375 176.600 -0.271 0.000 1.048 235 K CA 0.235 56.422 56.287 -0.165 0.000 0.940 235 K CB -0.020 32.359 32.500 -0.202 0.000 0.729 235 K HN -0.024 nan 8.250 nan 0.000 0.451 236 V N -0.375 119.291 119.914 -0.413 0.000 3.217 236 V HA 0.017 4.138 4.120 0.001 0.000 0.264 236 V C 1.042 177.013 176.094 -0.204 0.000 1.135 236 V CA 1.696 63.732 62.300 -0.441 0.000 1.142 236 V CB 0.396 31.775 31.823 -0.740 0.000 0.754 236 V HN 0.618 nan 8.190 nan 0.000 0.484 237 G N -2.346 106.384 108.800 -0.116 0.000 2.672 237 G HA2 0.164 4.125 3.960 0.001 0.000 0.197 237 G HA3 0.164 4.125 3.960 0.001 0.000 0.197 237 G C 1.042 175.961 174.900 0.033 0.000 0.995 237 G CA 0.289 45.365 45.100 -0.039 0.000 0.754 237 G HN 1.593 nan 8.290 nan 0.000 0.505 238 G N 0.348 109.186 108.800 0.064 0.000 2.552 238 G HA2 0.162 4.123 3.960 0.001 0.000 0.265 238 G HA3 0.162 4.123 3.960 0.001 0.000 0.265 238 G C 1.509 176.528 174.900 0.197 0.000 1.234 238 G CA 2.081 47.329 45.100 0.247 0.000 0.944 238 G HN 1.839 nan 8.290 nan 0.000 0.568 239 A N -0.820 122.228 122.820 0.380 0.000 1.958 239 A HA 0.159 4.479 4.320 0.001 0.000 0.221 239 A C 2.975 180.633 177.584 0.123 0.000 1.178 239 A CA 3.823 56.028 52.037 0.280 0.000 0.642 239 A CB -0.986 18.179 19.000 0.275 0.000 0.816 239 A HN 2.378 nan 8.150 nan 0.000 0.453 240 A N -0.963 121.912 122.820 0.091 0.000 2.066 240 A HA 0.223 4.543 4.320 0.001 0.000 0.218 240 A C 1.633 179.233 177.584 0.027 0.000 1.157 240 A CA 1.057 53.123 52.037 0.049 0.000 0.670 240 A CB -0.534 18.489 19.000 0.038 0.000 0.804 240 A HN 0.555 nan 8.150 nan 0.000 0.453 241 S N -1.071 114.640 115.700 0.017 0.000 2.592 241 S HA 0.460 4.931 4.470 0.001 0.000 0.271 241 S C 1.087 175.681 174.600 -0.011 0.000 1.326 241 S CA -0.007 58.191 58.200 -0.003 0.000 1.024 241 S CB 1.218 64.403 63.200 -0.026 0.000 0.921 241 S HN 0.736 nan 8.310 nan 0.000 0.527 242 A N 3.462 126.282 122.820 -0.000 0.000 2.238 242 A HA 0.365 4.685 4.320 0.001 0.000 0.208 242 A C 1.130 178.704 177.584 -0.017 0.000 1.177 242 A CA 0.399 52.428 52.037 -0.014 0.000 0.804 242 A CB -0.936 18.060 19.000 -0.007 0.000 0.823 242 A HN 0.957 nan 8.150 nan 0.000 0.482 243 G N 0.180 108.989 108.800 0.014 0.000 2.483 243 G HA2 0.498 4.459 3.960 0.001 0.000 0.248 243 G HA3 0.498 4.459 3.960 0.001 0.000 0.248 243 G C -0.188 174.708 174.900 -0.006 0.000 1.248 243 G CA 0.151 45.294 45.100 0.072 0.000 0.838 243 G HN 0.634 nan 8.290 nan 0.000 0.566 244 M N 0.116 119.701 119.600 -0.025 0.000 2.924 244 M HA 0.759 5.239 4.480 0.001 0.000 0.271 244 M C -1.044 175.122 176.300 -0.223 0.000 1.280 244 M CA -1.144 54.062 55.300 -0.157 0.000 0.813 244 M CB 2.049 34.508 32.600 -0.235 0.000 1.658 244 M HN 0.693 nan 8.290 nan 0.000 0.467 245 V N -1.574 118.181 119.914 -0.264 0.000 2.962 245 V HA 0.680 4.801 4.120 0.001 0.000 0.313 245 V C -0.976 174.958 176.094 -0.267 0.000 1.099 245 V CA -0.774 61.341 62.300 -0.309 0.000 0.971 245 V CB 1.853 33.559 31.823 -0.196 0.000 1.028 245 V HN 0.789 nan 8.190 nan 0.000 0.430 246 F N 1.415 121.277 119.950 -0.146 0.000 2.518 246 F HA 0.335 4.863 4.527 0.002 0.000 0.359 246 F C 1.024 176.808 175.800 -0.028 0.000 1.118 246 F CA 0.203 58.104 58.000 -0.164 0.000 1.287 246 F CB 0.435 39.177 39.000 -0.429 0.000 1.132 246 F HN 0.713 nan 8.300 nan 0.000 0.587 247 D N 3.456 123.980 120.400 0.207 0.000 2.631 247 D HA 0.065 4.706 4.640 0.001 0.000 0.227 247 D C 0.951 177.270 176.300 0.032 0.000 1.146 247 D CA 0.100 54.166 54.000 0.110 0.000 1.009 247 D CB -0.470 40.347 40.800 0.028 0.000 1.057 247 D HN 0.320 nan 8.370 nan 0.000 0.509 248 F N 0.362 120.429 119.950 0.195 0.000 2.269 248 F HA -0.155 4.372 4.527 0.000 0.000 0.301 248 F C 2.434 178.265 175.800 0.053 0.000 1.082 248 F CA 0.962 59.045 58.000 0.138 0.000 1.360 248 F CB -0.256 38.884 39.000 0.234 0.000 1.041 248 F HN 0.223 nan 8.300 nan 0.000 0.512 249 T N -1.464 113.267 114.554 0.295 0.000 2.674 249 T HA -0.196 4.155 4.350 0.001 0.000 0.265 249 T C 2.052 176.661 174.700 -0.152 0.000 1.039 249 T CA 2.033 64.153 62.100 0.033 0.000 1.150 249 T CB -0.740 68.208 68.868 0.133 0.000 0.864 249 T HN 0.199 nan 8.240 nan 0.000 0.427 250 T N 1.530 115.984 114.554 -0.165 0.000 2.788 250 T HA -0.102 4.249 4.350 0.001 0.000 0.268 250 T C 2.040 176.486 174.700 -0.423 0.000 1.044 250 T CA 1.486 63.432 62.100 -0.258 0.000 1.139 250 T CB -0.228 68.534 68.868 -0.176 0.000 0.867 250 T HN 0.304 nan 8.240 nan 0.000 0.454 251 K N 1.428 121.482 120.400 -0.576 0.000 2.026 251 K HA -0.008 4.312 4.320 0.001 0.000 0.208 251 K C 2.339 178.455 176.600 -0.807 0.000 1.048 251 K CA 1.941 57.722 56.287 -0.843 0.000 0.929 251 K CB -1.106 30.650 32.500 -1.240 0.000 0.713 251 K HN 0.272 nan 8.250 nan 0.000 0.439 252 G N 0.931 109.322 108.800 -0.682 0.000 2.421 252 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 252 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 252 G C 1.676 176.356 174.900 -0.367 0.000 1.171 252 G CA 1.150 45.933 45.100 -0.528 0.000 0.775 252 G HN 0.342 nan 8.290 nan 0.000 0.543 253 I N -0.078 120.287 120.570 -0.341 0.000 2.179 253 I HA -0.123 4.047 4.170 0.001 0.000 0.242 253 I C 2.606 178.464 176.117 -0.431 0.000 1.088 253 I CA 0.579 61.672 61.300 -0.344 0.000 1.357 253 I CB -0.254 37.544 38.000 -0.337 0.000 1.051 253 I HN 0.130 nan 8.210 nan 0.000 0.409 254 L N 1.174 122.110 121.223 -0.478 0.000 2.083 254 L HA -0.224 4.117 4.340 0.001 0.000 0.209 254 L C 2.123 178.662 176.870 -0.552 0.000 1.083 254 L CA 1.844 56.388 54.840 -0.495 0.000 0.752 254 L CB -0.943 40.867 42.059 -0.415 0.000 0.899 254 L HN 0.196 nan 8.230 nan 0.000 0.433 255 N N -0.153 118.174 118.700 -0.622 0.000 2.036 255 N HA -0.189 4.551 4.740 0.001 0.000 0.195 255 N C 1.777 176.925 175.510 -0.603 0.000 1.037 255 N CA 1.863 54.441 53.050 -0.787 0.000 0.855 255 N CB -0.456 37.609 38.487 -0.702 0.000 1.033 255 N HN 0.519 nan 8.380 nan 0.000 0.423 256 A N 0.315 122.878 122.820 -0.428 0.000 1.898 256 A HA 0.205 4.525 4.320 0.001 0.000 0.214 256 A C 2.307 179.666 177.584 -0.375 0.000 1.183 256 A CA 1.589 53.431 52.037 -0.324 0.000 0.622 256 A CB -0.896 17.969 19.000 -0.225 0.000 0.824 256 A HN 0.305 nan 8.150 nan 0.000 0.444 257 A N 0.301 122.854 122.820 -0.446 0.000 1.892 257 A HA -0.130 4.191 4.320 0.001 0.000 0.218 257 A C 2.268 179.613 177.584 -0.399 0.000 1.188 257 A CA 2.483 54.230 52.037 -0.483 0.000 0.631 257 A CB -1.448 17.237 19.000 -0.525 0.000 0.822 257 A HN 1.219 nan 8.150 nan 0.000 0.447 258 V N -2.413 117.267 119.914 -0.390 0.000 3.026 258 V HA -0.060 4.060 4.120 0.001 0.000 0.265 258 V C 0.655 176.622 176.094 -0.212 0.000 1.121 258 V CA 1.532 63.663 62.300 -0.281 0.000 1.142 258 V CB -0.793 30.862 31.823 -0.279 0.000 0.730 258 V HN 0.428 nan 8.190 nan 0.000 0.503 259 E N 1.925 121.985 120.200 -0.233 0.000 2.515 259 E HA 0.293 4.643 4.350 0.001 0.000 0.315 259 E C 1.499 178.040 176.600 -0.099 0.000 1.523 259 E CA 0.561 56.873 56.400 -0.148 0.000 1.704 259 E CB -0.387 29.226 29.700 -0.146 0.000 1.395 259 E HN 0.860 nan 8.360 nan 0.000 0.490 260 G N 1.949 110.701 108.800 -0.081 0.000 2.225 260 G HA2 -0.318 3.642 3.960 0.001 0.000 0.267 260 G HA3 -0.318 3.642 3.960 0.001 0.000 0.267 260 G C 0.249 175.130 174.900 -0.031 0.000 1.024 260 G CA 0.223 45.308 45.100 -0.024 0.000 0.784 260 G HN 0.441 nan 8.290 nan 0.000 0.507 261 E N -0.563 119.513 120.200 -0.206 0.000 3.858 261 E HA 0.310 4.661 4.350 0.001 0.000 0.208 261 E C 1.559 177.674 176.600 -0.809 0.000 1.041 261 E CA -0.492 55.587 56.400 -0.535 0.000 1.368 261 E CB 0.235 29.588 29.700 -0.578 0.000 1.176 261 E HN 0.423 nan 8.360 nan 0.000 0.448 262 L N 0.999 121.996 121.223 -0.377 0.000 2.633 262 L HA -0.034 4.307 4.340 0.001 0.000 0.235 262 L C 2.027 178.829 176.870 -0.113 0.000 1.163 262 L CA 0.490 55.181 54.840 -0.248 0.000 0.859 262 L CB -0.503 41.538 42.059 -0.029 0.000 0.973 262 L HN 0.528 nan 8.230 nan 0.000 0.451 263 W N -0.251 121.121 121.300 0.120 0.000 2.595 263 W HA -0.032 4.628 4.660 0.001 0.000 0.257 263 W C 1.632 178.286 176.519 0.225 0.000 1.267 263 W CA -0.212 57.254 57.345 0.201 0.000 1.300 263 W CB -0.846 28.698 29.460 0.140 0.000 1.120 263 W HN 0.145 nan 8.180 nan 0.000 0.618 264 R N 1.093 121.355 120.500 -0.396 0.000 2.285 264 R HA 0.022 4.363 4.340 0.001 0.000 0.213 264 R C 1.756 177.980 176.300 -0.127 0.000 1.068 264 R CA 0.629 56.603 56.100 -0.210 0.000 1.004 264 R CB -0.346 29.611 30.300 -0.571 0.000 0.873 264 R HN 0.245 nan 8.270 nan 0.000 0.467 265 L N 0.998 122.144 121.223 -0.128 0.000 2.682 265 L HA 0.251 4.592 4.340 0.001 0.000 0.240 265 L C 0.271 177.171 176.870 0.050 0.000 1.178 265 L CA 0.167 54.907 54.840 -0.168 0.000 0.970 265 L CB -0.064 41.704 42.059 -0.485 0.000 1.179 265 L HN 0.143 nan 8.230 nan 0.000 0.435 266 I N -0.248 120.371 120.570 0.082 0.000 2.722 266 I HA 0.188 4.358 4.170 0.001 0.000 0.292 266 I C -1.307 174.863 176.117 0.088 0.000 1.267 266 I CA -0.791 60.548 61.300 0.065 0.000 1.036 266 I CB 2.300 40.258 38.000 -0.069 0.000 1.281 266 I HN 0.008 nan 8.210 nan 0.000 0.423 267 D N 6.842 127.268 120.400 0.044 0.000 2.466 267 D HA 0.438 5.079 4.640 0.001 0.000 0.262 267 D C -2.295 174.111 176.300 0.177 0.000 1.177 267 D CA -1.919 52.125 54.000 0.074 0.000 1.035 267 D CB 0.324 41.120 40.800 -0.007 0.000 1.105 267 D HN 0.200 nan 8.370 nan 0.000 0.551 268 P HA -0.053 nan 4.420 nan 0.000 0.234 268 P C 0.645 178.020 177.300 0.124 0.000 1.167 268 P CA 0.883 64.090 63.100 0.177 0.000 0.763 268 P CB 0.129 31.942 31.700 0.187 0.000 0.835 269 Q N -1.672 118.205 119.800 0.127 0.000 2.319 269 Q HA 0.248 4.589 4.340 0.001 0.000 0.202 269 Q C 1.406 177.460 176.000 0.090 0.000 0.896 269 Q CA 0.697 56.567 55.803 0.111 0.000 0.942 269 Q CB -0.146 28.678 28.738 0.144 0.000 1.083 269 Q HN 0.265 nan 8.270 nan 0.000 0.510 270 G N 1.266 110.110 108.800 0.074 0.000 2.141 270 G HA2 -0.261 3.699 3.960 0.001 0.000 0.242 270 G HA3 -0.261 3.699 3.960 0.001 0.000 0.242 270 G C 0.018 174.958 174.900 0.067 0.000 0.982 270 G CA 0.231 45.360 45.100 0.049 0.000 0.662 270 G HN 0.280 nan 8.290 nan 0.000 0.527 271 K N -0.006 120.447 120.400 0.089 0.000 2.258 271 K HA 0.806 5.127 4.320 0.001 0.000 0.236 271 K C 0.767 177.418 176.600 0.084 0.000 1.008 271 K CA -0.354 55.996 56.287 0.104 0.000 0.869 271 K CB 1.480 34.072 32.500 0.152 0.000 1.171 271 K HN 0.582 nan 8.250 nan 0.000 0.447 272 A N 2.025 124.906 122.820 0.101 0.000 2.520 272 A HA 0.091 4.412 4.320 0.001 0.000 0.235 272 A C -1.577 175.980 177.584 -0.045 0.000 1.065 272 A CA -0.651 51.439 52.037 0.088 0.000 0.764 272 A CB -0.311 18.764 19.000 0.126 0.000 1.002 272 A HN 0.558 nan 8.150 nan 0.000 0.502 273 P HA 0.061 nan 4.420 nan 0.000 0.240 273 P C 0.849 177.962 177.300 -0.312 0.000 1.190 273 P CA 1.231 64.182 63.100 -0.247 0.000 0.781 273 P CB 0.197 31.729 31.700 -0.281 0.000 0.931 274 G N -0.128 108.540 108.800 -0.220 0.000 2.583 274 G HA2 0.281 4.242 3.960 0.001 0.000 0.280 274 G HA3 0.281 4.242 3.960 0.001 0.000 0.280 274 G C 1.079 175.875 174.900 -0.174 0.000 1.376 274 G CA -0.369 44.617 45.100 -0.189 0.000 1.043 274 G HN -0.157 nan 8.290 nan 0.000 0.538 275 V N 0.688 120.575 119.914 -0.046 0.000 2.392 275 V HA -0.254 3.866 4.120 0.001 0.000 0.249 275 V C 2.813 178.977 176.094 0.116 0.000 1.059 275 V CA 2.334 64.675 62.300 0.068 0.000 1.051 275 V CB -0.744 31.154 31.823 0.124 0.000 0.658 275 V HN 0.688 nan 8.190 nan 0.000 0.455 276 M N 0.819 120.458 119.600 0.065 0.000 2.192 276 M HA -0.209 4.271 4.480 0.001 0.000 0.256 276 M C 1.762 178.136 176.300 0.122 0.000 1.076 276 M CA 2.405 57.757 55.300 0.088 0.000 1.075 276 M CB -0.482 32.151 32.600 0.055 0.000 1.368 276 M HN 0.433 nan 8.290 nan 0.000 0.406 277 G N -1.863 106.983 108.800 0.078 0.000 2.880 277 G HA2 -0.114 3.847 3.960 0.001 0.000 0.209 277 G HA3 -0.114 3.847 3.960 0.001 0.000 0.209 277 G C 0.634 175.737 174.900 0.338 0.000 1.157 277 G CA -0.054 45.121 45.100 0.125 0.000 0.779 277 G HN 0.549 nan 8.290 nan 0.000 0.539 278 W N -2.221 119.150 121.300 0.119 0.000 2.968 278 W HA 0.470 5.131 4.660 0.001 0.000 0.253 278 W C -0.089 176.534 176.519 0.173 0.000 1.150 278 W CA -1.062 56.351 57.345 0.114 0.000 1.463 278 W CB 0.318 29.853 29.460 0.125 0.000 0.906 278 W HN 0.112 nan 8.180 nan 0.000 0.650 279 W N 3.721 125.179 121.300 0.264 0.000 1.752 279 W HA 0.275 4.935 4.660 -0.001 0.000 0.308 279 W C -1.783 174.804 176.519 0.112 0.000 0.978 279 W CA -2.531 54.909 57.345 0.159 0.000 1.401 279 W CB -0.002 29.552 29.460 0.158 0.000 1.522 279 W HN -0.280 nan 8.180 nan 0.000 0.359 280 P HA -0.208 nan 4.420 nan 0.000 0.216 280 P C 1.412 178.795 177.300 0.138 0.000 1.150 280 P CA 2.549 65.765 63.100 0.194 0.000 0.837 280 P CB 0.102 31.892 31.700 0.151 0.000 0.786 281 A N 0.140 123.080 122.820 0.199 0.000 2.076 281 A HA -0.136 4.185 4.320 0.001 0.000 0.220 281 A C 1.973 179.517 177.584 -0.067 0.000 1.160 281 A CA 1.452 53.545 52.037 0.094 0.000 0.653 281 A CB -0.654 18.458 19.000 0.187 0.000 0.801 281 A HN 0.115 nan 8.150 nan 0.000 0.455 282 K N -0.899 119.398 120.400 -0.173 0.000 2.387 282 K HA 0.377 4.698 4.320 0.001 0.000 0.203 282 K C -0.003 176.485 176.600 -0.186 0.000 1.030 282 K CA 0.583 56.675 56.287 -0.325 0.000 1.099 282 K CB 0.466 32.503 32.500 -0.772 0.000 0.863 282 K HN 0.331 nan 8.250 nan 0.000 0.529 283 A N 1.463 124.237 122.820 -0.076 0.000 2.258 283 A HA 0.477 4.798 4.320 0.001 0.000 0.316 283 A C -0.229 177.327 177.584 -0.047 0.000 1.279 283 A CA -0.488 51.528 52.037 -0.034 0.000 0.876 283 A CB 0.711 19.733 19.000 0.037 0.000 1.170 283 A HN -0.049 nan 8.150 nan 0.000 0.520 284 V N 4.116 123.986 119.914 -0.073 0.000 2.318 284 V HA 0.340 4.461 4.120 0.001 0.000 0.271 284 V C 0.794 176.978 176.094 0.150 0.000 1.030 284 V CA -0.115 62.164 62.300 -0.035 0.000 0.844 284 V CB 0.789 32.479 31.823 -0.222 0.000 1.015 284 V HN 1.005 nan 8.190 nan 0.000 0.460 285 T N 2.773 117.395 114.554 0.112 0.000 2.899 285 T HA 0.814 5.164 4.350 0.001 0.000 0.284 285 T C -0.600 174.219 174.700 0.199 0.000 1.004 285 T CA -0.428 61.723 62.100 0.084 0.000 1.043 285 T CB 1.432 70.281 68.868 -0.031 0.000 1.013 285 T HN 0.683 nan 8.240 nan 0.000 0.518 286 F N -1.558 118.280 119.950 -0.187 0.000 2.719 286 F HA 0.629 5.156 4.527 0.000 0.000 0.309 286 F C -0.273 175.292 175.800 -0.392 0.000 1.138 286 F CA -1.468 56.388 58.000 -0.240 0.000 0.943 286 F CB 0.444 39.298 39.000 -0.242 0.000 1.304 286 F HN 0.277 nan 8.300 nan 0.000 0.445 287 V N -0.368 119.311 119.914 -0.391 0.000 2.575 287 V HA 0.239 4.360 4.120 0.001 0.000 0.242 287 V C -0.207 175.693 176.094 -0.322 0.000 1.045 287 V CA 1.276 63.166 62.300 -0.683 0.000 1.065 287 V CB -0.240 30.932 31.823 -1.085 0.000 0.717 287 V HN 0.816 nan 8.190 nan 0.000 0.467 288 D N -1.060 119.298 120.400 -0.070 0.000 2.623 288 D HA 0.362 5.002 4.640 0.001 0.000 0.241 288 D C -1.311 174.680 176.300 -0.516 0.000 1.241 288 D CA -0.300 53.598 54.000 -0.169 0.000 0.788 288 D CB 2.393 43.028 40.800 -0.274 0.000 1.413 288 D HN 0.388 nan 8.370 nan 0.000 0.429 289 N N -1.574 116.701 118.700 -0.709 0.000 3.167 289 N HA 0.163 4.903 4.740 0.001 0.000 0.323 289 N C 1.024 175.977 175.510 -0.929 0.000 1.478 289 N CA -0.463 52.044 53.050 -0.904 0.000 0.753 289 N CB 0.084 38.185 38.487 -0.643 0.000 1.721 289 N HN 0.394 nan 8.380 nan 0.000 0.618 290 H N -1.756 116.968 119.070 -0.576 0.000 2.518 290 H HA 0.036 4.592 4.556 0.001 0.000 0.289 290 H C -0.376 174.838 175.328 -0.189 0.000 1.051 290 H CA 1.214 57.133 56.048 -0.215 0.000 1.280 290 H CB -0.132 29.638 29.762 0.014 0.000 1.380 290 H HN 0.505 nan 8.280 nan 0.000 0.566 291 D N 0.902 120.837 120.400 -0.775 0.000 2.290 291 D HA -0.080 4.561 4.640 0.001 0.000 0.224 291 D C 2.370 178.575 176.300 -0.158 0.000 0.967 291 D CA 2.372 56.087 54.000 -0.475 0.000 0.893 291 D CB -0.243 40.376 40.800 -0.302 0.000 1.037 291 D HN 0.582 nan 8.370 nan 0.000 0.477 292 T N -1.502 112.992 114.554 -0.099 0.000 2.904 292 T HA 0.102 4.452 4.350 0.001 0.000 0.267 292 T C 1.333 176.047 174.700 0.022 0.000 1.059 292 T CA 1.086 63.245 62.100 0.098 0.000 1.137 292 T CB -0.046 68.911 68.868 0.147 0.000 0.879 292 T HN 0.082 nan 8.240 nan 0.000 0.467 293 G N -0.121 108.598 108.800 -0.135 0.000 3.175 293 G HA2 0.517 4.478 3.960 0.001 0.000 0.153 293 G HA3 0.517 4.478 3.960 0.001 0.000 0.153 293 G C 0.072 174.981 174.900 0.014 0.000 1.216 293 G CA 0.157 45.226 45.100 -0.052 0.000 0.943 293 G HN 0.584 nan 8.290 nan 0.000 0.611 294 S N -2.240 113.567 115.700 0.179 0.000 3.330 294 S HA -0.300 4.171 4.470 0.001 0.000 0.630 294 S C 1.797 176.541 174.600 0.240 0.000 2.776 294 S CA 2.808 61.200 58.200 0.319 0.000 3.494 294 S CB -1.599 61.813 63.200 0.354 0.000 0.291 294 S HN 1.911 nan 8.310 nan 0.000 1.451 295 T N -0.264 114.444 114.554 0.256 0.000 3.113 295 T HA 0.210 4.561 4.350 0.001 0.000 0.256 295 T C 1.576 176.340 174.700 0.106 0.000 1.131 295 T CA 1.167 63.394 62.100 0.212 0.000 1.074 295 T CB -0.148 68.894 68.868 0.289 0.000 0.944 295 T HN 0.551 nan 8.240 nan 0.000 0.516 296 Q N 1.125 120.903 119.800 -0.036 0.000 2.123 296 Q HA 0.331 4.671 4.340 0.001 0.000 0.196 296 Q C 1.459 177.422 176.000 -0.061 0.000 0.958 296 Q CA 0.502 56.196 55.803 -0.183 0.000 0.841 296 Q CB -0.273 28.171 28.738 -0.489 0.000 0.915 296 Q HN 0.668 nan 8.270 nan 0.000 0.455 297 A N 0.869 123.686 122.820 -0.005 0.000 2.415 297 A HA -0.240 4.081 4.320 0.001 0.000 0.292 297 A C 0.866 178.493 177.584 0.071 0.000 1.452 297 A CA 0.736 52.810 52.037 0.062 0.000 0.750 297 A CB -1.785 17.271 19.000 0.094 0.000 1.099 297 A HN 0.440 nan 8.150 nan 0.000 0.391 298 M N -2.109 117.538 119.600 0.078 0.000 2.506 298 M HA 0.086 4.566 4.480 0.001 0.000 0.260 298 M C 0.812 177.269 176.300 0.263 0.000 1.104 298 M CA 1.172 56.534 55.300 0.104 0.000 1.112 298 M CB 0.232 32.885 32.600 0.088 0.000 1.401 298 M HN 0.784 nan 8.290 nan 0.000 0.473 299 W N 1.584 122.931 121.300 0.078 0.000 0.769 299 W HA 0.257 4.918 4.660 0.001 0.000 0.324 299 W C -2.989 173.565 176.519 0.057 0.000 0.907 299 W CA -2.285 55.111 57.345 0.084 0.000 1.089 299 W CB 0.249 29.820 29.460 0.186 0.000 1.121 299 W HN -0.185 nan 8.180 nan 0.000 0.499 300 P HA 0.042 nan 4.420 nan 0.000 0.268 300 P C -0.070 177.266 177.300 0.060 0.000 1.205 300 P CA 0.229 63.410 63.100 0.136 0.000 0.771 300 P CB 0.950 32.755 31.700 0.175 0.000 0.858 301 F N 4.508 124.406 119.950 -0.087 0.000 2.459 301 F HA 0.238 4.765 4.527 0.001 0.000 0.346 301 F C -1.635 174.134 175.800 -0.050 0.000 1.128 301 F CA -1.882 56.019 58.000 -0.166 0.000 1.268 301 F CB -0.221 38.643 39.000 -0.226 0.000 1.161 301 F HN 0.243 nan 8.300 nan 0.000 0.583 302 P HA -0.056 nan 4.420 nan 0.000 0.258 302 P C 0.375 177.779 177.300 0.172 0.000 1.187 302 P CA 0.592 63.634 63.100 -0.097 0.000 0.767 302 P CB 0.477 32.027 31.700 -0.249 0.000 0.770 303 S N 2.823 118.674 115.700 0.251 0.000 2.387 303 S HA -0.235 4.236 4.470 0.001 0.000 0.230 303 S C 1.317 176.168 174.600 0.420 0.000 1.035 303 S CA 1.681 60.139 58.200 0.430 0.000 1.014 303 S CB -0.744 62.665 63.200 0.349 0.000 0.836 303 S HN 0.537 nan 8.310 nan 0.000 0.466 304 D N 0.991 121.545 120.400 0.257 0.000 2.349 304 D HA 0.011 4.651 4.640 0.001 0.000 0.224 304 D C 0.887 177.316 176.300 0.216 0.000 1.029 304 D CA 0.376 54.514 54.000 0.231 0.000 0.879 304 D CB -0.245 40.641 40.800 0.143 0.000 0.906 304 D HN 0.555 nan 8.370 nan 0.000 0.528 305 K N 0.088 120.625 120.400 0.227 0.000 2.536 305 K HA 0.186 4.507 4.320 0.001 0.000 0.203 305 K C 1.308 178.040 176.600 0.220 0.000 1.063 305 K CA -0.139 56.265 56.287 0.194 0.000 1.063 305 K CB 1.525 34.100 32.500 0.125 0.000 0.843 305 K HN -0.132 nan 8.250 nan 0.000 0.521 306 V N 1.192 121.197 119.914 0.152 0.000 2.392 306 V HA -0.271 3.850 4.120 0.001 0.000 0.249 306 V C 2.132 177.953 176.094 -0.456 0.000 1.059 306 V CA 1.606 63.770 62.300 -0.226 0.000 1.051 306 V CB -0.276 31.396 31.823 -0.252 0.000 0.658 306 V HN 0.458 nan 8.190 nan 0.000 0.455 307 M N -0.896 118.423 119.600 -0.468 0.000 2.374 307 M HA -0.128 4.353 4.480 0.001 0.000 0.264 307 M C 2.124 178.133 176.300 -0.486 0.000 1.067 307 M CA 1.356 56.306 55.300 -0.585 0.000 1.103 307 M CB -1.010 31.211 32.600 -0.632 0.000 1.402 307 M HN 0.471 nan 8.290 nan 0.000 0.444 308 Q N -0.929 118.728 119.800 -0.239 0.000 2.123 308 Q HA -0.049 4.291 4.340 0.001 0.000 0.199 308 Q C 2.121 177.987 176.000 -0.223 0.000 0.966 308 Q CA 1.325 57.054 55.803 -0.124 0.000 0.845 308 Q CB -0.288 28.469 28.738 0.033 0.000 0.907 308 Q HN 0.628 nan 8.270 nan 0.000 0.439 309 G N -0.078 108.455 108.800 -0.445 0.000 2.418 309 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 309 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 309 G C 0.875 175.373 174.900 -0.670 0.000 1.158 309 G CA 0.698 45.306 45.100 -0.820 0.000 0.771 309 G HN 0.280 nan 8.290 nan 0.000 0.545 310 Y N 1.071 121.088 120.300 -0.471 0.000 2.337 310 Y HA 0.211 4.761 4.550 0.001 0.000 0.293 310 Y C 3.062 178.796 175.900 -0.277 0.000 1.123 310 Y CA 0.388 58.280 58.100 -0.348 0.000 1.201 310 Y CB -0.388 37.851 38.460 -0.367 0.000 1.011 310 Y HN 0.254 nan 8.280 nan 0.000 0.545 311 A N -0.792 121.892 122.820 -0.228 0.000 1.972 311 A HA -0.243 4.077 4.320 0.001 0.000 0.219 311 A C 1.999 179.595 177.584 0.018 0.000 1.169 311 A CA 1.632 53.577 52.037 -0.153 0.000 0.635 311 A CB -1.112 17.752 19.000 -0.226 0.000 0.810 311 A HN 0.562 nan 8.150 nan 0.000 0.446 312 Y N 1.083 121.277 120.300 -0.176 0.000 2.109 312 Y HA -0.124 4.427 4.550 0.001 0.000 0.281 312 Y C 2.174 177.917 175.900 -0.262 0.000 1.113 312 Y CA 1.936 59.868 58.100 -0.280 0.000 1.098 312 Y CB -0.429 37.777 38.460 -0.423 0.000 0.996 312 Y HN 0.356 nan 8.280 nan 0.000 0.485 313 I N -1.297 119.160 120.570 -0.189 0.000 2.454 313 I HA -0.185 3.986 4.170 0.001 0.000 0.254 313 I C 1.639 177.722 176.117 -0.055 0.000 1.156 313 I CA 1.522 62.712 61.300 -0.184 0.000 1.433 313 I CB -0.592 37.337 38.000 -0.119 0.000 1.082 313 I HN 0.247 nan 8.210 nan 0.000 0.432 314 L N 1.303 122.531 121.223 0.009 0.000 2.395 314 L HA -0.007 4.333 4.340 0.001 0.000 0.218 314 L C 2.381 179.296 176.870 0.076 0.000 1.130 314 L CA 1.344 56.221 54.840 0.062 0.000 0.826 314 L CB -0.588 41.520 42.059 0.081 0.000 0.941 314 L HN 0.497 nan 8.230 nan 0.000 0.451 315 T N -5.660 108.954 114.554 0.099 0.000 3.022 315 T HA 0.100 4.450 4.350 0.001 0.000 0.250 315 T C 0.649 175.409 174.700 0.100 0.000 1.060 315 T CA -0.170 62.007 62.100 0.130 0.000 1.013 315 T CB -0.040 68.940 68.868 0.187 0.000 0.982 315 T HN 0.105 nan 8.240 nan 0.000 0.508 316 H N 1.893 120.881 119.070 -0.138 0.000 2.517 316 H HA 0.552 5.108 4.556 0.001 0.000 0.346 316 H C -2.410 172.857 175.328 -0.102 0.000 1.222 316 H CA -1.833 54.110 56.048 -0.175 0.000 1.314 316 H CB 0.346 29.851 29.762 -0.429 0.000 1.609 316 H HN 0.047 nan 8.280 nan 0.000 0.571 317 P HA 0.201 nan 4.420 nan 0.000 0.271 317 P C -0.188 177.134 177.300 0.037 0.000 1.238 317 P CA 0.825 63.943 63.100 0.031 0.000 0.794 317 P CB 0.418 32.141 31.700 0.038 0.000 0.959 318 G N -0.384 108.439 108.800 0.039 0.000 2.707 318 G HA2 -0.136 3.824 3.960 0.001 0.000 0.686 318 G HA3 -0.136 3.824 3.960 0.001 0.000 0.686 318 G C -1.051 173.852 174.900 0.004 0.000 1.315 318 G CA -0.819 44.296 45.100 0.024 0.000 0.832 318 G HN 0.453 nan 8.290 nan 0.000 0.573 319 I N 2.931 123.491 120.570 -0.016 0.000 2.330 319 I HA 0.319 4.489 4.170 0.001 0.000 0.286 319 I C -1.708 174.410 176.117 0.002 0.000 1.025 319 I CA -1.994 59.287 61.300 -0.031 0.000 1.197 319 I CB 1.896 39.847 38.000 -0.082 0.000 1.358 319 I HN 0.313 nan 8.210 nan 0.000 0.467 320 P HA 0.019 nan 4.420 nan 0.000 0.275 320 P C -0.832 176.533 177.300 0.108 0.000 1.227 320 P CA -0.313 62.825 63.100 0.063 0.000 0.781 320 P CB 1.549 33.286 31.700 0.062 0.000 0.906 321 C N 5.674 125.076 119.300 0.170 0.000 2.346 321 C HA 0.521 4.981 4.460 0.001 0.000 0.326 321 C C 0.142 175.273 174.990 0.236 0.000 1.224 321 C CA -0.799 58.351 59.018 0.219 0.000 1.408 321 C CB -1.196 26.720 27.740 0.294 0.000 2.089 321 C HN 0.473 nan 8.230 nan 0.000 0.456 322 I N 5.866 126.541 120.570 0.174 0.000 2.474 322 I HA 0.246 4.417 4.170 0.001 0.000 0.287 322 I C 0.039 176.084 176.117 -0.119 0.000 1.048 322 I CA -0.130 61.239 61.300 0.114 0.000 1.383 322 I CB 0.698 38.660 38.000 -0.063 0.000 1.412 322 I HN 0.557 nan 8.210 nan 0.000 0.531 323 F N 6.714 126.577 119.950 -0.146 0.000 2.396 323 F HA 0.135 4.662 4.527 0.001 0.000 0.343 323 F C 0.767 176.291 175.800 -0.460 0.000 1.104 323 F CA -0.636 57.149 58.000 -0.359 0.000 1.161 323 F CB 0.536 39.302 39.000 -0.390 0.000 1.146 323 F HN 0.413 nan 8.300 nan 0.000 0.522 324 Y N 3.630 123.196 120.300 -1.223 0.000 2.002 324 Y HA -0.377 4.173 4.550 0.001 0.000 0.268 324 Y C 1.949 177.603 175.900 -0.410 0.000 1.177 324 Y CA 2.606 60.278 58.100 -0.713 0.000 1.111 324 Y CB -0.327 37.934 38.460 -0.331 0.000 0.952 324 Y HN 0.679 nan 8.280 nan 0.000 0.491 325 D N -0.946 119.076 120.400 -0.630 0.000 2.133 325 D HA -0.242 4.399 4.640 0.001 0.000 0.192 325 D C 1.983 178.244 176.300 -0.064 0.000 1.001 325 D CA 2.329 56.254 54.000 -0.125 0.000 0.844 325 D CB -0.842 39.988 40.800 0.051 0.000 0.944 325 D HN 0.661 nan 8.370 nan 0.000 0.447 326 H N -1.628 117.251 119.070 -0.319 0.000 2.387 326 H HA -0.110 4.446 4.556 0.001 0.000 0.299 326 H C 1.798 177.056 175.328 -0.116 0.000 1.099 326 H CA 0.810 56.657 56.048 -0.335 0.000 1.315 326 H CB -0.050 29.643 29.762 -0.116 0.000 1.380 326 H HN 0.108 nan 8.280 nan 0.000 0.513 327 F N -0.227 119.587 119.950 -0.227 0.000 2.219 327 F HA -0.039 4.489 4.527 0.001 0.000 0.294 327 F C 1.334 176.906 175.800 -0.381 0.000 1.086 327 F CA 0.935 58.737 58.000 -0.331 0.000 1.330 327 F CB 0.033 38.806 39.000 -0.377 0.000 1.047 327 F HN -0.034 nan 8.300 nan 0.000 0.495 328 F N -0.266 119.558 119.950 -0.209 0.000 2.622 328 F HA 0.189 4.716 4.527 0.001 0.000 0.288 328 F C 1.734 177.461 175.800 -0.123 0.000 1.120 328 F CA 0.609 58.448 58.000 -0.269 0.000 1.423 328 F CB -0.554 38.217 39.000 -0.381 0.000 1.127 328 F HN -0.054 nan 8.300 nan 0.000 0.588 329 N N -2.287 116.515 118.700 0.170 0.000 2.294 329 N HA -0.041 4.700 4.740 0.001 0.000 0.186 329 N C 0.717 176.340 175.510 0.188 0.000 1.107 329 N CA 0.070 53.250 53.050 0.216 0.000 0.884 329 N CB 0.095 38.772 38.487 0.317 0.000 1.030 329 N HN 0.122 nan 8.380 nan 0.000 0.482 330 W N 0.664 121.828 121.300 -0.227 0.000 3.278 330 W HA 0.359 5.020 4.660 0.001 0.000 0.308 330 W C 1.252 177.361 176.519 -0.684 0.000 1.253 330 W CA 0.045 57.092 57.345 -0.497 0.000 1.759 330 W CB 0.060 29.061 29.460 -0.766 0.000 1.093 330 W HN 0.027 nan 8.180 nan 0.000 0.648 331 G N -0.318 108.368 108.800 -0.191 0.000 2.136 331 G HA2 -0.329 3.632 3.960 0.001 0.000 0.242 331 G HA3 -0.329 3.632 3.960 0.001 0.000 0.242 331 G C 0.334 175.230 174.900 -0.006 0.000 0.989 331 G CA 0.233 45.257 45.100 -0.126 0.000 0.682 331 G HN 0.160 nan 8.290 nan 0.000 0.522 332 F N 0.350 120.299 119.950 -0.002 0.000 2.664 332 F HA 0.337 4.864 4.527 0.001 0.000 0.303 332 F C 2.019 177.697 175.800 -0.203 0.000 1.092 332 F CA -0.142 57.820 58.000 -0.064 0.000 1.305 332 F CB 0.086 39.048 39.000 -0.064 0.000 1.054 332 F HN 0.304 nan 8.300 nan 0.000 0.565 333 K N 1.006 121.279 120.400 -0.211 0.000 2.015 333 K HA -0.229 4.092 4.320 0.001 0.000 0.216 333 K C 1.588 178.016 176.600 -0.286 0.000 1.052 333 K CA 2.411 58.325 56.287 -0.622 0.000 0.937 333 K CB -0.110 31.942 32.500 -0.745 0.000 0.719 333 K HN 0.023 nan 8.250 nan 0.000 0.446 334 D N 0.173 120.493 120.400 -0.134 0.000 2.117 334 D HA -0.158 4.482 4.640 0.001 0.000 0.197 334 D C 2.147 178.447 176.300 0.000 0.000 0.987 334 D CA 1.265 55.238 54.000 -0.045 0.000 0.829 334 D CB -0.180 40.604 40.800 -0.026 0.000 0.961 334 D HN 0.399 nan 8.370 nan 0.000 0.460 335 Q N 0.045 119.856 119.800 0.018 0.000 2.096 335 Q HA -0.096 4.245 4.340 0.001 0.000 0.204 335 Q C 2.467 178.466 176.000 -0.002 0.000 0.982 335 Q CA 0.855 56.675 55.803 0.028 0.000 0.850 335 Q CB -0.018 28.749 28.738 0.048 0.000 0.901 335 Q HN 0.338 nan 8.270 nan 0.000 0.422 336 I N 0.227 120.788 120.570 -0.015 0.000 2.252 336 I HA -0.270 3.900 4.170 0.001 0.000 0.245 336 I C 2.376 178.533 176.117 0.067 0.000 1.102 336 I CA 0.851 62.132 61.300 -0.030 0.000 1.385 336 I CB -0.395 37.592 38.000 -0.022 0.000 1.064 336 I HN 0.183 nan 8.210 nan 0.000 0.414 337 A N 0.856 123.773 122.820 0.161 0.000 1.908 337 A HA -0.225 4.095 4.320 0.001 0.000 0.218 337 A C 2.549 180.174 177.584 0.068 0.000 1.181 337 A CA 2.043 54.166 52.037 0.144 0.000 0.627 337 A CB -0.899 18.195 19.000 0.156 0.000 0.818 337 A HN 0.441 nan 8.150 nan 0.000 0.445 338 A N -0.337 122.512 122.820 0.048 0.000 1.902 338 A HA -0.059 4.262 4.320 0.001 0.000 0.217 338 A C 2.191 179.801 177.584 0.044 0.000 1.181 338 A CA 1.542 53.601 52.037 0.037 0.000 0.623 338 A CB -0.610 18.407 19.000 0.028 0.000 0.818 338 A HN 0.487 nan 8.150 nan 0.000 0.443 339 L N -0.591 120.657 121.223 0.042 0.000 2.017 339 L HA -0.165 4.175 4.340 0.001 0.000 0.208 339 L C 2.520 179.425 176.870 0.059 0.000 1.073 339 L CA 1.189 56.057 54.840 0.048 0.000 0.745 339 L CB -0.619 41.449 42.059 0.014 0.000 0.894 339 L HN 0.247 nan 8.230 nan 0.000 0.432 340 V N 0.109 120.058 119.914 0.057 0.000 2.407 340 V HA -0.287 3.834 4.120 0.001 0.000 0.248 340 V C 2.726 178.858 176.094 0.064 0.000 1.055 340 V CA 1.730 64.081 62.300 0.085 0.000 1.049 340 V CB -0.895 30.977 31.823 0.081 0.000 0.662 340 V HN 0.485 nan 8.190 nan 0.000 0.455 341 A N -0.094 122.748 122.820 0.037 0.000 1.930 341 A HA -0.136 4.184 4.320 0.001 0.000 0.217 341 A C 2.167 179.757 177.584 0.010 0.000 1.175 341 A CA 1.707 53.748 52.037 0.007 0.000 0.627 341 A CB -0.472 18.535 19.000 0.011 0.000 0.815 341 A HN 0.518 nan 8.150 nan 0.000 0.443 342 I N -1.158 119.435 120.570 0.038 0.000 2.315 342 I HA -0.208 3.962 4.170 0.001 0.000 0.248 342 I C 2.692 178.843 176.117 0.056 0.000 1.117 342 I CA 1.358 62.689 61.300 0.052 0.000 1.404 342 I CB -0.323 37.723 38.000 0.077 0.000 1.071 342 I HN 0.366 nan 8.210 nan 0.000 0.419 343 R N 1.478 122.020 120.500 0.069 0.000 2.073 343 R HA -0.214 4.126 4.340 0.001 0.000 0.234 343 R C 2.328 178.669 176.300 0.069 0.000 1.134 343 R CA 1.691 57.846 56.100 0.090 0.000 0.952 343 R CB -0.092 30.288 30.300 0.133 0.000 0.850 343 R HN 0.224 nan 8.270 nan 0.000 0.433 344 K N 0.162 120.557 120.400 -0.009 0.000 2.057 344 K HA -0.161 4.160 4.320 0.001 0.000 0.206 344 K C 2.291 178.831 176.600 -0.100 0.000 1.050 344 K CA 1.249 57.427 56.287 -0.182 0.000 0.935 344 K CB -0.069 32.147 32.500 -0.474 0.000 0.715 344 K HN 0.051 nan 8.250 nan 0.000 0.439 345 R N 0.597 121.062 120.500 -0.058 0.000 2.096 345 R HA -0.057 4.283 4.340 0.001 0.000 0.235 345 R C 1.276 177.572 176.300 -0.006 0.000 1.127 345 R CA 1.604 57.686 56.100 -0.030 0.000 0.968 345 R CB -0.008 30.285 30.300 -0.013 0.000 0.861 345 R HN 0.257 nan 8.270 nan 0.000 0.440 346 N N -0.293 118.416 118.700 0.015 0.000 2.383 346 N HA 0.017 4.758 4.740 0.001 0.000 0.192 346 N C 0.275 175.803 175.510 0.031 0.000 1.141 346 N CA 0.937 54.004 53.050 0.029 0.000 0.851 346 N CB 1.008 39.526 38.487 0.053 0.000 0.976 346 N HN 0.441 nan 8.380 nan 0.000 0.465 347 G N 1.720 110.536 108.800 0.026 0.000 2.273 347 G HA2 -0.280 3.681 3.960 0.001 0.000 0.280 347 G HA3 -0.280 3.681 3.960 0.001 0.000 0.280 347 G C 0.027 174.961 174.900 0.057 0.000 1.047 347 G CA -0.095 45.028 45.100 0.038 0.000 0.869 347 G HN 0.343 nan 8.290 nan 0.000 0.502 348 I N 1.384 121.997 120.570 0.072 0.000 2.441 348 I HA 0.463 4.633 4.170 0.001 0.000 0.287 348 I C 1.190 177.363 176.117 0.093 0.000 1.049 348 I CA 0.462 61.805 61.300 0.072 0.000 1.381 348 I CB 1.144 39.186 38.000 0.069 0.000 1.409 348 I HN 0.391 nan 8.210 nan 0.000 0.523 349 T N 1.872 116.466 114.554 0.067 0.000 2.773 349 T HA 0.546 4.896 4.350 0.001 0.000 0.278 349 T C 0.920 175.646 174.700 0.043 0.000 1.011 349 T CA -0.205 61.932 62.100 0.061 0.000 1.014 349 T CB 1.492 70.394 68.868 0.058 0.000 1.293 349 T HN 0.483 nan 8.240 nan 0.000 0.554 350 A N 0.578 123.417 122.820 0.033 0.000 1.978 350 A HA 0.030 4.350 4.320 0.001 0.000 0.220 350 A C 2.164 179.780 177.584 0.054 0.000 1.170 350 A CA 2.155 54.212 52.037 0.033 0.000 0.636 350 A CB -1.557 17.454 19.000 0.019 0.000 0.810 350 A HN 1.172 nan 8.150 nan 0.000 0.448 351 T N -2.798 111.791 114.554 0.057 0.000 3.163 351 T HA 0.293 4.643 4.350 0.001 0.000 0.252 351 T C 0.599 175.328 174.700 0.049 0.000 1.056 351 T CA 0.340 62.480 62.100 0.066 0.000 0.947 351 T CB -0.291 68.621 68.868 0.073 0.000 1.016 351 T HN 0.137 nan 8.240 nan 0.000 0.554 352 S N 2.056 117.778 115.700 0.037 0.000 2.566 352 S HA 0.494 4.965 4.470 0.001 0.000 0.280 352 S C 0.732 175.340 174.600 0.013 0.000 1.343 352 S CA -0.380 57.834 58.200 0.023 0.000 1.036 352 S CB 0.212 63.420 63.200 0.013 0.000 0.866 352 S HN 0.807 nan 8.310 nan 0.000 0.526 353 A N 1.740 124.564 122.820 0.007 0.000 2.354 353 A HA 0.588 4.909 4.320 0.001 0.000 0.269 353 A C -0.554 177.014 177.584 -0.028 0.000 1.109 353 A CA -0.452 51.586 52.037 0.003 0.000 0.800 353 A CB 0.163 19.169 19.000 0.010 0.000 1.045 353 A HN 0.632 nan 8.150 nan 0.000 0.489 354 L N 1.940 123.147 121.223 -0.027 0.000 2.325 354 L HA 0.576 4.916 4.340 0.001 0.000 0.281 354 L C -0.149 176.703 176.870 -0.030 0.000 1.004 354 L CA -0.163 54.639 54.840 -0.064 0.000 0.823 354 L CB 1.310 43.338 42.059 -0.052 0.000 1.236 354 L HN 0.669 nan 8.230 nan 0.000 0.415 355 K N 6.401 126.768 120.400 -0.056 0.000 2.507 355 K HA 0.488 4.808 4.320 0.001 0.000 0.253 355 K C -1.202 175.359 176.600 -0.066 0.000 0.969 355 K CA -0.499 55.764 56.287 -0.039 0.000 0.908 355 K CB 0.790 33.265 32.500 -0.042 0.000 1.127 355 K HN 0.695 nan 8.250 nan 0.000 0.437 356 I N 6.442 126.996 120.570 -0.027 0.000 2.396 356 I HA 0.023 4.193 4.170 0.001 0.000 0.289 356 I C 1.061 177.150 176.117 -0.048 0.000 1.056 356 I CA -0.226 61.038 61.300 -0.059 0.000 1.365 356 I CB 0.971 38.999 38.000 0.047 0.000 1.407 356 I HN 0.654 nan 8.210 nan 0.000 0.509 357 L N 5.961 127.101 121.223 -0.137 0.000 2.354 357 L HA 0.301 4.641 4.340 0.001 0.000 0.212 357 L C 0.531 177.351 176.870 -0.083 0.000 1.091 357 L CA 0.587 55.356 54.840 -0.118 0.000 0.828 357 L CB 0.112 42.050 42.059 -0.202 0.000 0.973 357 L HN 0.607 nan 8.230 nan 0.000 0.461 358 M N 0.269 119.813 119.600 -0.094 0.000 2.365 358 M HA 0.272 4.752 4.480 0.001 0.000 0.287 358 M C -1.675 174.660 176.300 0.058 0.000 1.154 358 M CA -0.488 54.772 55.300 -0.066 0.000 0.941 358 M CB 1.858 34.399 32.600 -0.099 0.000 1.704 358 M HN 0.101 nan 8.290 nan 0.000 0.479 359 H N 1.991 121.114 119.070 0.089 0.000 2.597 359 H HA 0.462 5.018 4.556 0.001 0.000 0.225 359 H C -1.461 174.005 175.328 0.230 0.000 1.422 359 H CA -0.679 55.498 56.048 0.216 0.000 1.335 359 H CB -0.025 29.897 29.762 0.267 0.000 1.783 359 H HN 0.688 nan 8.280 nan 0.000 0.513 360 E N 0.251 120.532 120.200 0.136 0.000 2.232 360 E HA 0.278 4.628 4.350 0.001 0.000 0.265 360 E C 0.902 177.646 176.600 0.239 0.000 1.001 360 E CA -0.762 55.732 56.400 0.157 0.000 0.870 360 E CB 1.608 31.343 29.700 0.059 0.000 1.175 360 E HN 0.443 nan 8.360 nan 0.000 0.407 361 G N 1.785 110.781 108.800 0.327 0.000 2.556 361 G HA2 -0.304 3.657 3.960 0.001 0.000 0.220 361 G HA3 -0.304 3.657 3.960 0.001 0.000 0.220 361 G C 0.793 175.765 174.900 0.121 0.000 1.156 361 G CA 1.635 46.916 45.100 0.302 0.000 0.766 361 G HN 0.672 nan 8.290 nan 0.000 0.583 362 D N -0.510 119.957 120.400 0.111 0.000 2.501 362 D HA 0.528 5.169 4.640 0.001 0.000 0.226 362 D C 0.307 176.659 176.300 0.087 0.000 1.198 362 D CA 0.170 54.218 54.000 0.080 0.000 0.830 362 D CB 0.133 40.978 40.800 0.074 0.000 1.014 362 D HN 0.407 nan 8.370 nan 0.000 0.496 363 A N 0.238 123.122 122.820 0.107 0.000 2.511 363 A HA 0.465 4.785 4.320 0.001 0.000 0.292 363 A C -2.207 175.484 177.584 0.178 0.000 1.045 363 A CA -0.979 51.130 52.037 0.120 0.000 0.870 363 A CB 0.564 19.607 19.000 0.072 0.000 1.361 363 A HN 0.208 nan 8.150 nan 0.000 0.396 364 Y N 2.764 123.106 120.300 0.070 0.000 2.331 364 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 364 Y C -1.302 174.665 175.900 0.112 0.000 0.960 364 Y CA -0.732 57.429 58.100 0.101 0.000 1.130 364 Y CB 1.748 40.266 38.460 0.097 0.000 1.164 364 Y HN 0.581 nan 8.280 nan 0.000 0.458 365 V N 5.631 125.297 119.914 -0.413 0.000 2.588 365 V HA 0.932 5.053 4.120 0.001 0.000 0.304 365 V C -0.576 175.182 176.094 -0.560 0.000 1.042 365 V CA -0.451 61.628 62.300 -0.368 0.000 0.877 365 V CB 1.230 32.906 31.823 -0.245 0.000 0.996 365 V HN 0.958 nan 8.190 nan 0.000 0.425 366 A N 3.425 126.004 122.820 -0.403 0.000 2.498 366 A HA 0.881 5.201 4.320 0.001 0.000 0.298 366 A C -0.956 176.498 177.584 -0.216 0.000 1.075 366 A CA -0.645 51.205 52.037 -0.313 0.000 0.714 366 A CB 1.949 20.828 19.000 -0.202 0.000 1.299 366 A HN 0.835 nan 8.150 nan 0.000 0.407 367 E N 1.024 121.103 120.200 -0.203 0.000 2.199 367 E HA 0.602 4.952 4.350 0.001 0.000 0.265 367 E C -1.728 174.800 176.600 -0.120 0.000 0.882 367 E CA -0.504 55.793 56.400 -0.172 0.000 0.759 367 E CB 1.072 30.659 29.700 -0.188 0.000 1.148 367 E HN 0.477 nan 8.360 nan 0.000 0.412 368 I N 4.341 124.866 120.570 -0.075 0.000 2.362 368 I HA 0.193 4.363 4.170 0.001 0.000 0.289 368 I C -0.200 175.923 176.117 0.011 0.000 0.994 368 I CA -0.267 60.993 61.300 -0.067 0.000 1.158 368 I CB 1.728 39.665 38.000 -0.105 0.000 1.315 368 I HN 0.633 nan 8.210 nan 0.000 0.451 369 D N 4.877 125.282 120.400 0.008 0.000 2.955 369 D HA -0.219 4.422 4.640 0.001 0.000 0.226 369 D C 1.362 177.697 176.300 0.057 0.000 1.178 369 D CA 1.707 55.726 54.000 0.031 0.000 0.808 369 D CB -1.035 39.785 40.800 0.034 0.000 1.099 369 D HN 1.147 nan 8.370 nan 0.000 0.421 370 G N -0.431 108.416 108.800 0.079 0.000 2.180 370 G HA2 -0.433 3.527 3.960 0.001 0.000 0.263 370 G HA3 -0.433 3.527 3.960 0.001 0.000 0.263 370 G C 1.032 176.061 174.900 0.214 0.000 0.989 370 G CA 1.244 46.428 45.100 0.140 0.000 0.692 370 G HN 0.528 nan 8.290 nan 0.000 0.526 371 K N -1.537 118.982 120.400 0.199 0.000 2.436 371 K HA 0.443 4.763 4.320 0.001 0.000 0.198 371 K C 0.426 177.229 176.600 0.338 0.000 1.174 371 K CA 0.441 56.836 56.287 0.179 0.000 0.951 371 K CB 1.423 33.973 32.500 0.083 0.000 1.040 371 K HN 0.239 nan 8.250 nan 0.000 0.536 372 V N 1.594 121.704 119.914 0.327 0.000 2.735 372 V HA 0.388 4.509 4.120 0.001 0.000 0.310 372 V C -0.861 175.342 176.094 0.181 0.000 1.061 372 V CA -0.944 61.551 62.300 0.325 0.000 0.913 372 V CB 2.404 34.340 31.823 0.187 0.000 1.005 372 V HN -0.223 nan 8.190 nan 0.000 0.428 373 V N 4.057 124.061 119.914 0.151 0.000 2.588 373 V HA 0.660 4.781 4.120 0.001 0.000 0.304 373 V C -0.613 175.628 176.094 0.245 0.000 1.042 373 V CA -0.586 61.670 62.300 -0.074 0.000 0.877 373 V CB 2.093 33.569 31.823 -0.580 0.000 0.996 373 V HN 0.635 nan 8.190 nan 0.000 0.425 374 V N 5.132 125.161 119.914 0.192 0.000 2.823 374 V HA 0.785 4.905 4.120 0.001 0.000 0.312 374 V C -0.973 175.321 176.094 0.332 0.000 1.072 374 V CA -0.505 62.008 62.300 0.354 0.000 0.937 374 V CB 1.976 34.000 31.823 0.335 0.000 1.013 374 V HN 0.871 nan 8.190 nan 0.000 0.430 375 K N 6.447 127.113 120.400 0.443 0.000 2.422 375 K HA 0.626 4.946 4.320 0.001 0.000 0.251 375 K C -1.538 175.268 176.600 0.344 0.000 0.933 375 K CA -0.513 55.987 56.287 0.356 0.000 0.798 375 K CB 1.980 34.705 32.500 0.375 0.000 1.238 375 K HN 0.868 nan 8.250 nan 0.000 0.428 376 I N -1.040 119.721 120.570 0.318 0.000 2.769 376 I HA 0.891 5.062 4.170 0.001 0.000 0.298 376 I C -0.209 176.017 176.117 0.183 0.000 1.128 376 I CA -0.768 60.683 61.300 0.251 0.000 1.031 376 I CB 2.373 40.497 38.000 0.206 0.000 1.235 376 I HN 0.748 nan 8.210 nan 0.000 0.423 377 G N 2.540 111.419 108.800 0.133 0.000 2.339 377 G HA2 0.124 4.084 3.960 0.001 0.000 0.381 377 G HA3 0.124 4.084 3.960 0.001 0.000 0.381 377 G C -0.073 174.881 174.900 0.090 0.000 1.400 377 G CA -0.167 44.991 45.100 0.097 0.000 1.002 377 G HN 1.108 nan 8.290 nan 0.000 0.633 378 S N -0.828 114.920 115.700 0.079 0.000 2.496 378 S HA 0.080 4.550 4.470 0.001 0.000 0.224 378 S C 1.165 175.827 174.600 0.103 0.000 0.996 378 S CA 0.834 59.086 58.200 0.087 0.000 0.927 378 S CB 0.083 63.326 63.200 0.072 0.000 0.774 378 S HN 0.822 nan 8.310 nan 0.000 0.524 379 R N 0.421 120.976 120.500 0.093 0.000 2.351 379 R HA 0.091 4.432 4.340 0.001 0.000 0.318 379 R C 0.795 177.159 176.300 0.107 0.000 1.055 379 R CA -0.316 55.845 56.100 0.100 0.000 0.968 379 R CB 0.041 30.386 30.300 0.075 0.000 0.974 379 R HN 0.396 nan 8.270 nan 0.000 0.439 380 Y N 3.199 123.528 120.300 0.049 0.000 2.163 380 Y HA -0.104 4.446 4.550 0.001 0.000 0.288 380 Y C 0.375 176.311 175.900 0.061 0.000 1.136 380 Y CA 1.519 59.648 58.100 0.048 0.000 1.147 380 Y CB 0.197 38.675 38.460 0.030 0.000 0.987 380 Y HN 0.620 nan 8.280 nan 0.000 0.509 381 D N 0.199 120.679 120.400 0.133 0.000 2.347 381 D HA 0.219 4.859 4.640 0.001 0.000 0.235 381 D C 0.243 176.552 176.300 0.014 0.000 1.149 381 D CA 0.141 54.185 54.000 0.074 0.000 0.850 381 D CB 1.114 42.034 40.800 0.200 0.000 1.061 381 D HN 0.158 nan 8.370 nan 0.000 0.487 382 V N 1.594 121.493 119.914 -0.024 0.000 3.252 382 V HA 0.423 4.544 4.120 0.001 0.000 0.320 382 V C 1.757 177.801 176.094 -0.083 0.000 1.459 382 V CA 0.252 62.525 62.300 -0.046 0.000 1.095 382 V CB 0.422 32.212 31.823 -0.055 0.000 0.997 382 V HN 0.444 nan 8.190 nan 0.000 0.469 383 G N 1.369 110.151 108.800 -0.030 0.000 2.517 383 G HA2 -0.212 3.749 3.960 0.001 0.000 0.222 383 G HA3 -0.212 3.749 3.960 0.001 0.000 0.222 383 G C 1.456 176.312 174.900 -0.074 0.000 1.109 383 G CA 1.303 46.384 45.100 -0.032 0.000 0.746 383 G HN 0.961 nan 8.290 nan 0.000 0.576 384 A N -0.342 122.440 122.820 -0.063 0.000 2.167 384 A HA 0.324 4.644 4.320 0.001 0.000 0.214 384 A C 2.324 179.845 177.584 -0.105 0.000 1.151 384 A CA 1.275 53.273 52.037 -0.065 0.000 0.735 384 A CB 0.013 18.989 19.000 -0.041 0.000 0.802 384 A HN 0.260 nan 8.150 nan 0.000 0.467 385 V N 0.496 120.317 119.914 -0.155 0.000 2.992 385 V HA 0.037 4.158 4.120 0.001 0.000 0.250 385 V C 0.603 176.515 176.094 -0.304 0.000 1.090 385 V CA 0.096 62.274 62.300 -0.203 0.000 1.101 385 V CB -0.436 31.260 31.823 -0.213 0.000 0.743 385 V HN 0.385 nan 8.190 nan 0.000 0.468 386 I N 2.572 122.910 120.570 -0.386 0.000 2.587 386 I HA 0.184 4.355 4.170 0.001 0.000 0.284 386 I C -1.953 173.973 176.117 -0.319 0.000 1.134 386 I CA -2.569 58.401 61.300 -0.551 0.000 1.410 386 I CB -0.558 37.022 38.000 -0.700 0.000 1.392 386 I HN 0.143 nan 8.210 nan 0.000 0.545 387 P HA 0.173 nan 4.420 nan 0.000 0.270 387 P C -0.324 177.064 177.300 0.147 0.000 1.223 387 P CA -0.366 62.703 63.100 -0.052 0.000 0.785 387 P CB 0.596 32.291 31.700 -0.008 0.000 0.923 388 A N 1.249 124.142 122.820 0.122 0.000 2.445 388 A HA 0.476 4.797 4.320 0.001 0.000 0.242 388 A C 1.404 179.070 177.584 0.137 0.000 1.075 388 A CA 0.603 52.705 52.037 0.109 0.000 0.777 388 A CB -1.057 17.975 19.000 0.052 0.000 1.013 388 A HN 0.864 nan 8.150 nan 0.000 0.493 389 G N -0.133 108.710 108.800 0.072 0.000 2.213 389 G HA2 -0.200 3.760 3.960 0.001 0.000 0.236 389 G HA3 -0.200 3.760 3.960 0.001 0.000 0.236 389 G C -0.043 174.780 174.900 -0.128 0.000 0.991 389 G CA 0.215 45.283 45.100 -0.054 0.000 0.629 389 G HN 0.659 nan 8.290 nan 0.000 0.517 390 F N 0.986 120.957 119.950 0.035 0.000 2.408 390 F HA 0.640 5.168 4.527 0.000 0.000 0.344 390 F C 0.588 176.535 175.800 0.245 0.000 1.112 390 F CA -0.740 57.324 58.000 0.107 0.000 1.096 390 F CB 1.983 40.985 39.000 0.003 0.000 1.129 390 F HN 0.017 nan 8.300 nan 0.000 0.486 391 V N 1.792 121.969 119.914 0.438 0.000 2.628 391 V HA 0.370 4.491 4.120 0.001 0.000 0.306 391 V C 0.099 176.368 176.094 0.293 0.000 1.045 391 V CA -1.044 61.466 62.300 0.350 0.000 0.905 391 V CB 1.820 33.736 31.823 0.155 0.000 0.997 391 V HN 0.768 nan 8.190 nan 0.000 0.436 392 T N 1.751 116.310 114.554 0.008 0.000 2.926 392 T HA 0.244 4.595 4.350 0.001 0.000 0.307 392 T C 0.959 175.570 174.700 -0.149 0.000 1.059 392 T CA 0.596 62.429 62.100 -0.445 0.000 1.122 392 T CB 0.886 69.365 68.868 -0.650 0.000 0.972 392 T HN 1.136 nan 8.240 nan 0.000 0.545 393 S N 2.145 117.770 115.700 -0.125 0.000 2.648 393 S HA 0.588 5.058 4.470 0.001 0.000 0.270 393 S C 0.149 174.746 174.600 -0.004 0.000 1.080 393 S CA 0.086 58.278 58.200 -0.015 0.000 1.159 393 S CB 0.349 63.567 63.200 0.030 0.000 1.091 393 S HN 1.118 nan 8.310 nan 0.000 0.605 394 A N 1.127 123.930 122.820 -0.028 0.000 2.520 394 A HA 0.838 5.158 4.320 0.001 0.000 0.298 394 A C -1.072 176.463 177.584 -0.081 0.000 1.051 394 A CA -0.625 51.390 52.037 -0.037 0.000 0.690 394 A CB 0.994 20.031 19.000 0.062 0.000 1.281 394 A HN 1.058 nan 8.150 nan 0.000 0.402 395 H N -1.079 117.837 119.070 -0.258 0.000 3.060 395 H HA 0.788 5.345 4.556 0.001 0.000 0.330 395 H C -0.278 174.639 175.328 -0.685 0.000 1.305 395 H CA -0.257 55.432 56.048 -0.598 0.000 1.209 395 H CB 0.742 30.232 29.762 -0.453 0.000 1.913 395 H HN 1.569 nan 8.280 nan 0.000 0.534 396 G N 0.178 108.339 108.800 -1.065 0.000 2.677 396 G HA2 0.194 4.154 3.960 0.001 0.000 0.283 396 G HA3 0.194 4.154 3.960 0.001 0.000 0.283 396 G C -1.293 173.423 174.900 -0.307 0.000 1.221 396 G CA -1.240 43.543 45.100 -0.529 0.000 0.851 396 G HN 0.649 nan 8.290 nan 0.000 0.504 397 N N 2.046 120.748 118.700 0.004 0.000 2.429 397 N HA 0.201 4.942 4.740 0.001 0.000 0.271 397 N C -0.596 175.002 175.510 0.146 0.000 1.272 397 N CA 0.541 53.647 53.050 0.092 0.000 0.921 397 N CB 0.566 39.139 38.487 0.144 0.000 1.128 397 N HN 0.471 nan 8.380 nan 0.000 0.481 398 D N 0.564 121.018 120.400 0.090 0.000 2.837 398 D HA -0.237 4.403 4.640 0.001 0.000 0.230 398 D C -0.683 175.731 176.300 0.190 0.000 1.152 398 D CA 1.193 55.265 54.000 0.120 0.000 0.736 398 D CB -1.730 39.149 40.800 0.131 0.000 1.084 398 D HN 0.719 nan 8.370 nan 0.000 0.429 399 Y N -2.701 117.624 120.300 0.042 0.000 2.624 399 Y HA 0.756 5.307 4.550 0.001 0.000 0.334 399 Y C -1.438 174.472 175.900 0.018 0.000 1.155 399 Y CA -0.864 57.266 58.100 0.049 0.000 1.046 399 Y CB 1.038 39.520 38.460 0.036 0.000 1.316 399 Y HN 0.137 nan 8.280 nan 0.000 0.457 400 A N 1.596 124.468 122.820 0.087 0.000 2.594 400 A HA 0.751 5.071 4.320 0.001 0.000 0.296 400 A C -2.332 175.238 177.584 -0.023 0.000 1.061 400 A CA -0.663 51.259 52.037 -0.192 0.000 0.689 400 A CB 1.452 20.123 19.000 -0.549 0.000 1.280 400 A HN 1.062 nan 8.150 nan 0.000 0.406 401 V N 1.683 121.508 119.914 -0.148 0.000 2.656 401 V HA 0.622 4.743 4.120 0.001 0.000 0.307 401 V C -0.787 175.309 176.094 0.003 0.000 1.051 401 V CA -0.504 61.869 62.300 0.122 0.000 0.893 401 V CB 1.803 33.730 31.823 0.172 0.000 0.999 401 V HN 0.851 nan 8.190 nan 0.000 0.426 402 W N 1.667 123.047 121.300 0.135 0.000 2.781 402 W HA 0.671 5.331 4.660 0.000 0.000 0.345 402 W C -0.331 176.362 176.519 0.290 0.000 1.085 402 W CA -0.608 56.857 57.345 0.200 0.000 1.198 402 W CB 2.367 31.964 29.460 0.229 0.000 1.423 402 W HN 0.519 nan 8.180 nan 0.000 0.532 403 E N 0.970 121.452 120.200 0.470 0.000 2.272 403 E HA 0.604 4.955 4.350 0.001 0.000 0.269 403 E C -0.183 176.456 176.600 0.065 0.000 0.877 403 E CA -0.448 56.118 56.400 0.277 0.000 0.755 403 E CB 2.256 32.041 29.700 0.142 0.000 1.192 403 E HN 0.383 nan 8.360 nan 0.000 0.422 404 K N 0.000 120.225 120.400 -0.292 0.000 2.780 404 K HA 0.000 4.321 4.320 0.001 0.000 0.191 404 K CA 0.000 55.941 56.287 -0.577 0.000 0.838 404 K CB 0.000 nan 32.500 nan 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543