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 1e56_1_A DATA FIRST_RESID 13 DATA SEQUENCE LSPSEIPQRD WFPSDFTFGA ATSAYQIEGA WNEDGKGESN WDHFCHNHPE DATA SEQUENCE RILDGSNSDI GANSYHMYKT DVRLLKEMGM DAYRFSISWP RILPKGTKEG DATA SEQUENCE GINPDGIKYY RNLINLLLEN GIEPYVTIFH WDVPQALEEK YGGFLDKSHK DATA SEQUENCE SIVEDYTYFA KVCFDNFGDK VKNWLTFNDP QTFTSFSYGT GVFAPGRcSP DATA SEQUENCE GLDcAYPTGN SLVEPYTAGH NILLAHAEAV DLYNKHYKRD DTRIGLAFDV DATA SEQUENCE MGRVPYGTSF LDKQAEERSW DINLGWFLEP VVRGDYPFSM RSLARERLPF DATA SEQUENCE FKDEQKEKLA GSYNMLGLNY YTSRFSKNID ISPNYSPVLN TDDAYASQEV DATA SEQUENCE NGPDGKPIGP PMGNPWIYMY PEGLKDLLMI MKNKYGNPPI YITENGIGDV DATA SEQUENCE DTKETPLPME AALNDYKRLD YIQRHIATLK ESIDLGSNVQ GYFAWSLLDN DATA SEQUENCE FEWFAGFTER YGIVYVDRNN NCTRYMKESA KWLKEFNTAK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.873 176.870 0.006 0.000 1.165 13 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 13 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 14 S N 5.553 121.267 115.700 0.023 0.000 2.563 14 S HA 0.287 4.769 4.470 0.020 0.000 0.284 14 S C -1.391 173.238 174.600 0.049 0.000 1.331 14 S CA 0.021 58.242 58.200 0.035 0.000 1.047 14 S CB 0.714 63.941 63.200 0.044 0.000 0.859 14 S HN 0.655 nan 8.310 nan 0.000 0.514 15 P HA -0.106 nan 4.420 nan 0.000 0.218 15 P C 1.319 178.679 177.300 0.100 0.000 1.148 15 P CA 1.540 64.678 63.100 0.064 0.000 0.822 15 P CB -0.270 31.463 31.700 0.055 0.000 0.784 16 S N -1.038 114.730 115.700 0.114 0.000 2.527 16 S HA 0.012 4.494 4.470 0.020 0.000 0.222 16 S C 1.777 176.537 174.600 0.267 0.000 0.985 16 S CA 0.290 58.593 58.200 0.171 0.000 0.921 16 S CB -0.733 62.541 63.200 0.122 0.000 0.772 16 S HN 0.191 nan 8.310 nan 0.000 0.529 17 E N 0.542 120.862 120.200 0.200 0.000 2.250 17 E HA 0.159 4.521 4.350 0.020 0.000 0.192 17 E C -0.137 176.598 176.600 0.224 0.000 0.986 17 E CA -0.036 56.512 56.400 0.246 0.000 0.849 17 E CB 0.072 29.847 29.700 0.125 0.000 0.797 17 E HN 0.448 nan 8.360 nan 0.000 0.482 18 I N 4.509 125.130 120.570 0.085 0.000 2.664 18 I HA 0.005 4.186 4.170 0.020 0.000 0.284 18 I C -1.972 173.992 176.117 -0.255 0.000 1.154 18 I CA -2.257 59.018 61.300 -0.041 0.000 1.402 18 I CB -0.655 37.350 38.000 0.008 0.000 1.395 18 I HN -0.122 nan 8.210 nan 0.000 0.545 19 P HA 0.013 nan 4.420 nan 0.000 0.268 19 P C -0.560 176.344 177.300 -0.661 0.000 1.208 19 P CA -0.121 62.262 63.100 -1.195 0.000 0.777 19 P CB 0.826 32.359 31.700 -0.277 0.000 0.875 20 Q N 1.187 120.229 119.800 -1.262 0.000 2.387 20 Q HA 0.267 4.619 4.340 0.020 0.000 0.273 20 Q C 0.974 176.705 176.000 -0.448 0.000 1.089 20 Q CA -0.802 54.634 55.803 -0.612 0.000 0.824 20 Q CB 1.875 30.306 28.738 -0.511 0.000 1.367 20 Q HN 0.308 nan 8.270 nan 0.000 0.443 21 R N 1.569 121.525 120.500 -0.907 0.000 2.092 21 R HA -0.148 4.204 4.340 0.020 0.000 0.231 21 R C 0.839 177.091 176.300 -0.081 0.000 1.119 21 R CA 2.372 57.963 56.100 -0.847 0.000 0.970 21 R CB -0.322 29.365 30.300 -1.022 0.000 0.864 21 R HN 0.759 nan 8.270 nan 0.000 0.440 22 D N -1.570 118.802 120.400 -0.047 0.000 2.350 22 D HA -0.169 4.483 4.640 0.020 0.000 0.216 22 D C 1.076 177.517 176.300 0.234 0.000 0.968 22 D CA 0.491 54.550 54.000 0.098 0.000 0.894 22 D CB -0.589 40.255 40.800 0.073 0.000 0.909 22 D HN 0.228 nan 8.370 nan 0.000 0.520 23 W N 0.229 121.519 121.300 -0.018 0.000 2.392 23 W HA 0.131 4.802 4.660 0.020 0.000 0.279 23 W C 0.144 176.406 176.519 -0.428 0.000 1.225 23 W CA -0.019 57.191 57.345 -0.223 0.000 1.233 23 W CB -0.721 28.546 29.460 -0.323 0.000 1.122 23 W HN -0.096 nan 8.180 nan 0.000 0.561 24 F N 1.034 121.089 119.950 0.175 0.000 2.507 24 F HA 0.408 4.947 4.527 0.020 0.000 0.327 24 F C -1.363 174.479 175.800 0.071 0.000 1.068 24 F CA -3.170 54.833 58.000 0.006 0.000 0.965 24 F CB -0.295 38.573 39.000 -0.220 0.000 1.192 24 F HN -0.439 nan 8.300 nan 0.000 0.476 25 P HA -0.054 nan 4.420 nan 0.000 0.269 25 P C 0.563 178.030 177.300 0.277 0.000 1.217 25 P CA 0.219 63.464 63.100 0.242 0.000 0.783 25 P CB 0.911 32.762 31.700 0.252 0.000 0.898 26 S N 0.853 116.669 115.700 0.193 0.000 2.400 26 S HA -0.155 4.327 4.470 0.020 0.000 0.232 26 S C 1.204 175.917 174.600 0.189 0.000 1.025 26 S CA 1.684 59.985 58.200 0.168 0.000 0.993 26 S CB -0.786 62.482 63.200 0.113 0.000 0.808 26 S HN 0.633 nan 8.310 nan 0.000 0.478 27 D N -0.467 120.049 120.400 0.194 0.000 2.328 27 D HA 0.025 4.677 4.640 0.020 0.000 0.226 27 D C 0.325 176.740 176.300 0.193 0.000 1.066 27 D CA -0.369 53.734 54.000 0.172 0.000 0.861 27 D CB -0.604 40.278 40.800 0.138 0.000 0.912 27 D HN 0.420 nan 8.370 nan 0.000 0.521 28 F N 1.936 121.947 119.950 0.100 0.000 2.450 28 F HA 0.207 4.747 4.527 0.021 0.000 0.339 28 F C 0.442 176.216 175.800 -0.043 0.000 1.146 28 F CA 0.326 58.341 58.000 0.024 0.000 1.267 28 F CB 1.037 40.071 39.000 0.057 0.000 1.178 28 F HN -0.312 nan 8.300 nan 0.000 0.585 29 T N 6.099 120.295 114.554 -0.596 0.000 2.779 29 T HA 0.459 4.821 4.350 0.020 0.000 0.280 29 T C -1.176 173.142 174.700 -0.638 0.000 0.987 29 T CA -0.165 61.697 62.100 -0.398 0.000 0.966 29 T CB 0.310 69.020 68.868 -0.264 0.000 0.933 29 T HN 0.249 nan 8.240 nan 0.000 0.442 30 F N 1.773 121.642 119.950 -0.134 0.000 2.507 30 F HA 0.751 5.290 4.527 0.020 0.000 0.325 30 F C 0.790 176.424 175.800 -0.277 0.000 1.116 30 F CA -0.293 57.635 58.000 -0.121 0.000 0.930 30 F CB 2.200 41.252 39.000 0.086 0.000 1.146 30 F HN 0.781 nan 8.300 nan 0.000 0.447 31 G N 0.642 109.286 108.800 -0.260 0.000 2.706 31 G HA2 0.791 4.762 3.960 0.020 0.000 0.307 31 G HA3 0.791 4.762 3.960 0.020 0.000 0.307 31 G C -2.112 172.842 174.900 0.090 0.000 1.307 31 G CA -0.427 44.564 45.100 -0.180 0.000 0.790 31 G HN 0.833 nan 8.290 nan 0.000 0.503 32 A N -1.607 121.414 122.820 0.334 0.000 2.479 32 A HA 1.061 5.393 4.320 0.020 0.000 0.296 32 A C -0.333 177.513 177.584 0.436 0.000 1.121 32 A CA 0.074 52.322 52.037 0.352 0.000 0.743 32 A CB 1.567 20.715 19.000 0.247 0.000 1.323 32 A HN 2.371 nan 8.150 nan 0.000 0.415 33 A N -0.288 122.653 122.820 0.200 0.000 2.556 33 A HA 0.989 5.321 4.320 0.020 0.000 0.294 33 A C -0.220 177.199 177.584 -0.274 0.000 1.091 33 A CA 0.107 52.152 52.037 0.014 0.000 0.704 33 A CB 1.405 20.492 19.000 0.145 0.000 1.300 33 A HN 2.297 nan 8.150 nan 0.000 0.406 34 T N -1.950 112.475 114.554 -0.216 0.000 2.671 34 T HA 0.822 5.184 4.350 0.020 0.000 0.300 34 T C -0.418 174.310 174.700 0.047 0.000 1.238 34 T CA 0.018 61.934 62.100 -0.308 0.000 1.020 34 T CB 1.057 69.856 68.868 -0.115 0.000 1.503 34 T HN 2.138 nan 8.240 nan 0.000 0.497 35 S N -0.526 115.178 115.700 0.006 0.000 2.541 35 S HA 0.735 5.217 4.470 0.020 0.000 0.280 35 S C 1.419 175.979 174.600 -0.066 0.000 1.112 35 S CA -0.250 57.871 58.200 -0.131 0.000 0.925 35 S CB 1.443 64.195 63.200 -0.745 0.000 1.067 35 S HN 1.524 nan 8.310 nan 0.000 0.479 36 A N 2.129 124.974 122.820 0.040 0.000 1.869 36 A HA -0.128 4.204 4.320 0.020 0.000 0.218 36 A C 1.840 179.475 177.584 0.085 0.000 1.203 36 A CA 2.220 54.349 52.037 0.153 0.000 0.638 36 A CB -1.707 17.453 19.000 0.266 0.000 0.831 36 A HN 1.212 nan 8.150 nan 0.000 0.450 37 Y N 0.598 120.876 120.300 -0.037 0.000 2.274 37 Y HA -0.195 4.366 4.550 0.019 0.000 0.290 37 Y C 2.495 178.253 175.900 -0.238 0.000 1.145 37 Y CA 2.143 60.190 58.100 -0.087 0.000 1.203 37 Y CB -0.365 38.068 38.460 -0.045 0.000 0.984 37 Y HN 0.491 nan 8.280 nan 0.000 0.533 38 Q N -0.529 119.029 119.800 -0.403 0.000 2.230 38 Q HA -0.054 4.298 4.340 0.020 0.000 0.202 38 Q C 1.980 177.807 176.000 -0.287 0.000 0.963 38 Q CA 1.801 57.318 55.803 -0.476 0.000 0.866 38 Q CB 0.035 28.489 28.738 -0.474 0.000 0.931 38 Q HN 0.780 nan 8.270 nan 0.000 0.452 39 I N -4.332 116.132 120.570 -0.178 0.000 4.338 39 I HA 0.134 4.316 4.170 0.020 0.000 0.315 39 I C 1.471 177.566 176.117 -0.036 0.000 1.262 39 I CA -0.049 61.203 61.300 -0.080 0.000 1.298 39 I CB 0.076 38.061 38.000 -0.025 0.000 1.257 39 I HN -0.107 nan 8.210 nan 0.000 0.444 40 E N 2.612 122.798 120.200 -0.023 0.000 2.033 40 E HA 0.055 4.417 4.350 0.020 0.000 0.199 40 E C 1.557 178.136 176.600 -0.035 0.000 1.011 40 E CA 1.479 57.882 56.400 0.004 0.000 0.815 40 E CB -0.428 29.289 29.700 0.028 0.000 0.755 40 E HN 0.696 nan 8.360 nan 0.000 0.451 41 G N 0.364 109.117 108.800 -0.079 0.000 2.512 41 G HA2 -0.217 3.755 3.960 0.020 0.000 0.240 41 G HA3 -0.217 3.755 3.960 0.020 0.000 0.240 41 G C 0.338 175.212 174.900 -0.043 0.000 1.246 41 G CA 0.283 45.366 45.100 -0.028 0.000 0.919 41 G HN 1.058 nan 8.290 nan 0.000 0.577 42 A N -0.935 121.873 122.820 -0.021 0.000 2.550 42 A HA -0.178 4.154 4.320 0.020 0.000 0.298 42 A C 1.456 178.911 177.584 -0.215 0.000 1.485 42 A CA 2.064 53.989 52.037 -0.187 0.000 0.780 42 A CB -2.090 16.559 19.000 -0.585 0.000 1.045 42 A HN 2.373 nan 8.150 nan 0.000 0.423 43 W N 0.630 121.863 121.300 -0.112 0.000 2.387 43 W HA -0.139 4.535 4.660 0.022 0.000 0.272 43 W C 0.552 177.061 176.519 -0.016 0.000 1.224 43 W CA 1.301 58.630 57.345 -0.027 0.000 1.210 43 W CB -0.657 28.853 29.460 0.083 0.000 1.125 43 W HN 1.048 nan 8.180 nan 0.000 0.572 44 N N 0.165 118.274 118.700 -0.986 0.000 2.536 44 N HA 0.104 4.856 4.740 0.020 0.000 0.286 44 N C -0.802 174.374 175.510 -0.556 0.000 1.577 44 N CA -0.221 52.248 53.050 -0.970 0.000 0.883 44 N CB -0.544 36.891 38.487 -1.755 0.000 1.390 44 N HN 0.221 nan 8.380 nan 0.000 0.491 45 E N -0.156 119.792 120.200 -0.420 0.000 2.281 45 E HA 0.299 4.661 4.350 0.020 0.000 0.257 45 E C -0.792 175.670 176.600 -0.229 0.000 0.971 45 E CA -0.894 55.340 56.400 -0.277 0.000 0.839 45 E CB 0.719 30.291 29.700 -0.214 0.000 1.238 45 E HN 0.003 nan 8.360 nan 0.000 0.412 46 D N 0.286 120.621 120.400 -0.107 0.000 2.739 46 D HA -0.202 4.450 4.640 0.020 0.000 0.230 46 D C 0.661 176.932 176.300 -0.048 0.000 1.167 46 D CA 1.573 55.550 54.000 -0.038 0.000 0.640 46 D CB -1.331 39.494 40.800 0.041 0.000 1.045 46 D HN 0.872 nan 8.370 nan 0.000 0.421 47 G N -0.485 108.271 108.800 -0.074 0.000 2.143 47 G HA2 -0.419 3.553 3.960 0.020 0.000 0.248 47 G HA3 -0.419 3.553 3.960 0.020 0.000 0.248 47 G C 0.328 175.198 174.900 -0.050 0.000 0.991 47 G CA 0.378 45.448 45.100 -0.050 0.000 0.689 47 G HN 0.670 nan 8.290 nan 0.000 0.522 48 K N 0.911 121.251 120.400 -0.101 0.000 2.368 48 K HA 0.472 4.804 4.320 0.020 0.000 0.282 48 K C 1.208 177.786 176.600 -0.038 0.000 1.035 48 K CA 0.189 56.438 56.287 -0.063 0.000 0.973 48 K CB 0.084 32.515 32.500 -0.116 0.000 0.957 48 K HN 0.315 nan 8.250 nan 0.000 0.474 49 G N 2.780 111.591 108.800 0.017 0.000 2.572 49 G HA2 0.013 3.985 3.960 0.020 0.000 0.261 49 G HA3 0.013 3.985 3.960 0.020 0.000 0.261 49 G C -0.786 174.167 174.900 0.089 0.000 1.197 49 G CA -0.507 44.609 45.100 0.028 0.000 0.870 49 G HN 0.803 nan 8.290 nan 0.000 0.548 50 E N -0.534 119.738 120.200 0.120 0.000 2.338 50 E HA 0.315 4.677 4.350 0.020 0.000 0.272 50 E C 0.547 177.232 176.600 0.141 0.000 1.029 50 E CA -0.316 56.222 56.400 0.229 0.000 0.872 50 E CB 0.589 30.446 29.700 0.262 0.000 1.015 50 E HN 0.474 nan 8.360 nan 0.000 0.417 51 S N 3.083 118.892 115.700 0.183 0.000 2.745 51 S HA 0.150 4.632 4.470 0.020 0.000 0.292 51 S C 1.098 175.760 174.600 0.103 0.000 1.133 51 S CA -0.442 57.833 58.200 0.124 0.000 0.998 51 S CB 1.131 64.438 63.200 0.179 0.000 1.087 51 S HN 0.744 nan 8.310 nan 0.000 0.551 52 N N 0.393 119.147 118.700 0.090 0.000 2.166 52 N HA -0.161 4.591 4.740 0.020 0.000 0.186 52 N C 1.128 176.610 175.510 -0.046 0.000 1.019 52 N CA 1.428 54.496 53.050 0.029 0.000 0.856 52 N CB -0.848 37.660 38.487 0.035 0.000 0.993 52 N HN 0.802 nan 8.380 nan 0.000 0.426 53 W N 1.386 122.648 121.300 -0.063 0.000 2.453 53 W HA 0.072 4.743 4.660 0.019 0.000 0.289 53 W C 1.950 178.319 176.519 -0.250 0.000 1.215 53 W CA 0.683 57.906 57.345 -0.202 0.000 1.297 53 W CB -0.041 28.975 29.460 -0.740 0.000 1.113 53 W HN -0.015 nan 8.180 nan 0.000 0.551 54 D N -1.171 119.187 120.400 -0.070 0.000 2.092 54 D HA -0.246 4.406 4.640 0.020 0.000 0.193 54 D C 1.715 177.774 176.300 -0.401 0.000 0.994 54 D CA 1.876 55.710 54.000 -0.277 0.000 0.828 54 D CB -0.731 40.092 40.800 0.039 0.000 0.963 54 D HN 0.217 nan 8.370 nan 0.000 0.450 55 H N -0.498 118.499 119.070 -0.122 0.000 2.352 55 H HA -0.148 4.420 4.556 0.020 0.000 0.299 55 H C 1.863 177.213 175.328 0.037 0.000 1.097 55 H CA 1.541 57.583 56.048 -0.010 0.000 1.311 55 H CB -0.422 29.361 29.762 0.036 0.000 1.377 55 H HN 0.068 nan 8.280 nan 0.000 0.504 56 F N -0.018 119.856 119.950 -0.127 0.000 2.146 56 F HA -0.144 4.395 4.527 0.019 0.000 0.298 56 F C 2.360 178.131 175.800 -0.048 0.000 1.096 56 F CA 1.294 59.226 58.000 -0.113 0.000 1.275 56 F CB -0.911 37.895 39.000 -0.324 0.000 1.008 56 F HN 0.280 nan 8.300 nan 0.000 0.480 57 C N -0.082 119.154 119.300 -0.106 0.000 2.446 57 C HA -0.158 4.314 4.460 0.020 0.000 0.277 57 C C 2.676 177.585 174.990 -0.135 0.000 1.275 57 C CA 1.433 60.380 59.018 -0.119 0.000 1.727 57 C CB -1.703 26.041 27.740 0.005 0.000 2.010 57 C HN 0.548 nan 8.230 nan 0.000 0.486 58 H N 0.232 119.190 119.070 -0.187 0.000 2.357 58 H HA -0.089 4.479 4.556 0.019 0.000 0.301 58 H C 1.899 177.068 175.328 -0.266 0.000 1.082 58 H CA 1.512 57.425 56.048 -0.225 0.000 1.342 58 H CB -0.177 29.441 29.762 -0.241 0.000 1.389 58 H HN 0.629 nan 8.280 nan 0.000 0.511 59 N N -0.336 118.221 118.700 -0.238 0.000 2.416 59 N HA -0.053 4.699 4.740 0.020 0.000 0.177 59 N C -0.092 174.950 175.510 -0.781 0.000 1.036 59 N CA 0.308 53.081 53.050 -0.462 0.000 0.901 59 N CB 0.518 38.688 38.487 -0.528 0.000 0.976 59 N HN 0.370 nan 8.380 nan 0.000 0.444 60 H N -0.324 118.567 119.070 -0.297 0.000 2.716 60 H HA 0.155 4.723 4.556 0.020 0.000 0.230 60 H C -1.870 173.255 175.328 -0.339 0.000 1.401 60 H CA -1.222 54.621 56.048 -0.341 0.000 1.168 60 H CB 0.884 30.363 29.762 -0.472 0.000 1.935 60 H HN 0.214 nan 8.280 nan 0.000 0.538 61 P HA -0.184 nan 4.420 nan 0.000 0.223 61 P C 1.335 178.626 177.300 -0.014 0.000 1.144 61 P CA 1.112 64.177 63.100 -0.058 0.000 0.783 61 P CB 0.367 32.051 31.700 -0.027 0.000 0.771 62 E N 0.055 120.239 120.200 -0.026 0.000 2.482 62 E HA -0.120 4.242 4.350 0.020 0.000 0.196 62 E C 1.340 177.952 176.600 0.020 0.000 1.047 62 E CA 0.564 56.968 56.400 0.007 0.000 0.869 62 E CB -0.428 29.273 29.700 0.002 0.000 0.836 62 E HN 0.160 nan 8.360 nan 0.000 0.520 63 R N 0.690 121.184 120.500 -0.011 0.000 2.334 63 R HA 0.275 4.627 4.340 0.020 0.000 0.216 63 R C 0.180 176.593 176.300 0.189 0.000 0.905 63 R CA -0.122 56.008 56.100 0.049 0.000 1.064 63 R CB 0.386 30.685 30.300 -0.002 0.000 1.046 63 R HN 0.157 nan 8.270 nan 0.000 0.508 64 I N 1.634 122.311 120.570 0.179 0.000 2.339 64 I HA 0.031 4.212 4.170 0.020 0.000 0.290 64 I C 1.586 177.839 176.117 0.227 0.000 0.994 64 I CA -1.026 60.449 61.300 0.291 0.000 1.191 64 I CB 1.358 39.551 38.000 0.321 0.000 1.343 64 I HN -0.083 nan 8.210 nan 0.000 0.458 65 L N 5.582 126.960 121.223 0.259 0.000 2.054 65 L HA -0.253 4.098 4.340 0.020 0.000 0.220 65 L C 1.510 178.475 176.870 0.159 0.000 1.081 65 L CA 2.270 57.232 54.840 0.203 0.000 0.780 65 L CB -0.457 41.738 42.059 0.227 0.000 0.893 65 L HN 0.809 nan 8.230 nan 0.000 0.438 66 D N -2.252 118.251 120.400 0.172 0.000 2.424 66 D HA 0.212 4.864 4.640 0.020 0.000 0.220 66 D C 1.421 177.818 176.300 0.163 0.000 1.150 66 D CA 0.441 54.536 54.000 0.159 0.000 0.831 66 D CB -0.428 40.480 40.800 0.180 0.000 0.981 66 D HN 0.399 nan 8.370 nan 0.000 0.500 67 G N 0.562 109.460 108.800 0.163 0.000 2.187 67 G HA2 -0.323 3.648 3.960 0.020 0.000 0.261 67 G HA3 -0.323 3.648 3.960 0.020 0.000 0.261 67 G C 0.553 175.554 174.900 0.167 0.000 1.000 67 G CA 0.850 46.033 45.100 0.138 0.000 0.718 67 G HN 0.774 nan 8.290 nan 0.000 0.519 68 S N -0.496 115.361 115.700 0.262 0.000 2.646 68 S HA 0.756 5.238 4.470 0.020 0.000 0.273 68 S C 0.138 174.893 174.600 0.259 0.000 1.168 68 S CA 0.319 58.704 58.200 0.308 0.000 1.013 68 S CB 1.549 65.071 63.200 0.536 0.000 1.098 68 S HN 1.582 nan 8.310 nan 0.000 0.544 69 N N -2.061 116.695 118.700 0.093 0.000 3.039 69 N HA 0.398 5.150 4.740 0.020 0.000 0.257 69 N C -1.082 174.031 175.510 -0.662 0.000 1.497 69 N CA -0.817 52.053 53.050 -0.300 0.000 0.861 69 N CB 1.322 39.734 38.487 -0.125 0.000 1.479 69 N HN 0.445 nan 8.380 nan 0.000 0.547 70 S N -1.134 114.007 115.700 -0.932 0.000 2.526 70 S HA 0.184 4.665 4.470 0.020 0.000 0.245 70 S C -0.241 174.100 174.600 -0.432 0.000 1.103 70 S CA -0.551 57.116 58.200 -0.888 0.000 1.095 70 S CB -0.761 61.431 63.200 -1.679 0.000 0.826 70 S HN 0.469 nan 8.310 nan 0.000 0.468 71 D N 1.539 121.806 120.400 -0.221 0.000 2.190 71 D HA -0.084 4.568 4.640 0.020 0.000 0.200 71 D C 1.416 177.786 176.300 0.116 0.000 0.992 71 D CA 1.337 55.328 54.000 -0.016 0.000 0.854 71 D CB 0.173 40.968 40.800 -0.008 0.000 0.936 71 D HN 0.534 nan 8.370 nan 0.000 0.462 72 I N -1.077 119.510 120.570 0.028 0.000 3.194 72 I HA 0.163 4.345 4.170 0.020 0.000 0.271 72 I C 1.795 177.919 176.117 0.013 0.000 1.150 72 I CA 0.478 61.805 61.300 0.045 0.000 1.440 72 I CB -0.107 37.913 38.000 0.032 0.000 1.276 72 I HN 0.084 nan 8.210 nan 0.000 0.457 73 G N 1.794 110.620 108.800 0.042 0.000 2.561 73 G HA2 -0.379 3.593 3.960 0.020 0.000 0.289 73 G HA3 -0.379 3.593 3.960 0.020 0.000 0.289 73 G C 0.765 175.725 174.900 0.100 0.000 1.169 73 G CA 0.409 45.553 45.100 0.073 0.000 0.980 73 G HN 0.559 nan 8.290 nan 0.000 0.550 74 A N 0.195 123.040 122.820 0.041 0.000 2.387 74 A HA 0.556 4.888 4.320 0.020 0.000 0.234 74 A C 1.206 178.807 177.584 0.029 0.000 1.253 74 A CA 1.530 53.584 52.037 0.028 0.000 0.894 74 A CB -0.591 18.416 19.000 0.011 0.000 0.963 74 A HN 1.876 nan 8.150 nan 0.000 0.508 75 N N -0.540 118.185 118.700 0.041 0.000 2.735 75 N HA -0.190 4.562 4.740 0.020 0.000 0.248 75 N C 0.587 176.153 175.510 0.093 0.000 1.083 75 N CA 0.413 53.512 53.050 0.081 0.000 0.703 75 N CB -0.842 37.704 38.487 0.100 0.000 1.005 75 N HN 0.372 nan 8.380 nan 0.000 0.550 76 S N -0.622 115.124 115.700 0.077 0.000 2.507 76 S HA -0.130 4.352 4.470 0.020 0.000 0.235 76 S C 1.116 175.809 174.600 0.156 0.000 0.988 76 S CA 0.584 58.855 58.200 0.120 0.000 0.944 76 S CB -0.157 63.119 63.200 0.128 0.000 0.762 76 S HN 0.569 nan 8.310 nan 0.000 0.526 77 Y N 1.651 121.854 120.300 -0.161 0.000 2.293 77 Y HA -0.128 4.432 4.550 0.017 0.000 0.291 77 Y C 2.066 177.758 175.900 -0.347 0.000 1.137 77 Y CA 1.563 59.322 58.100 -0.568 0.000 1.202 77 Y CB -0.064 37.914 38.460 -0.803 0.000 0.990 77 Y HN 0.374 nan 8.280 nan 0.000 0.537 78 H N -1.770 117.317 119.070 0.029 0.000 2.750 78 H HA 0.272 4.840 4.556 0.019 0.000 0.263 78 H C 1.040 176.399 175.328 0.052 0.000 0.964 78 H CA 0.730 56.789 56.048 0.018 0.000 1.205 78 H CB 0.249 30.035 29.762 0.040 0.000 1.454 78 H HN 0.401 nan 8.280 nan 0.000 0.503 79 M N 0.927 120.629 119.600 0.170 0.000 2.484 79 M HA 0.080 4.572 4.480 0.020 0.000 0.307 79 M C 1.136 177.441 176.300 0.009 0.000 1.149 79 M CA -0.345 54.982 55.300 0.046 0.000 0.972 79 M CB 0.176 32.793 32.600 0.029 0.000 1.400 79 M HN 0.115 nan 8.290 nan 0.000 0.508 80 Y N 0.264 120.549 120.300 -0.025 0.000 2.256 80 Y HA -0.093 4.470 4.550 0.021 0.000 0.288 80 Y C 1.798 177.626 175.900 -0.120 0.000 1.155 80 Y CA 1.216 59.275 58.100 -0.067 0.000 1.203 80 Y CB -0.837 37.582 38.460 -0.069 0.000 0.980 80 Y HN 0.072 nan 8.280 nan 0.000 0.530 81 K N 0.065 119.985 120.400 -0.800 0.000 2.103 81 K HA -0.123 4.209 4.320 0.020 0.000 0.207 81 K C 1.984 178.397 176.600 -0.312 0.000 1.048 81 K CA 1.936 57.854 56.287 -0.616 0.000 0.930 81 K CB -0.307 31.840 32.500 -0.589 0.000 0.716 81 K HN 0.401 nan 8.250 nan 0.000 0.444 82 T N 1.238 115.648 114.554 -0.239 0.000 2.904 82 T HA -0.087 4.275 4.350 0.020 0.000 0.267 82 T C 1.088 175.689 174.700 -0.164 0.000 1.059 82 T CA 1.173 63.169 62.100 -0.173 0.000 1.137 82 T CB -0.150 68.635 68.868 -0.140 0.000 0.879 82 T HN 0.184 nan 8.240 nan 0.000 0.467 83 D N 1.134 121.437 120.400 -0.163 0.000 2.084 83 D HA -0.056 4.596 4.640 0.020 0.000 0.194 83 D C 2.264 178.397 176.300 -0.279 0.000 0.990 83 D CA 0.769 54.649 54.000 -0.201 0.000 0.826 83 D CB -0.581 40.109 40.800 -0.183 0.000 0.971 83 D HN 0.193 nan 8.370 nan 0.000 0.453 84 V N 0.961 120.718 119.914 -0.262 0.000 2.490 84 V HA -0.227 3.905 4.120 0.020 0.000 0.250 84 V C 2.473 178.459 176.094 -0.180 0.000 1.061 84 V CA 1.276 63.431 62.300 -0.242 0.000 1.064 84 V CB -0.388 31.334 31.823 -0.169 0.000 0.670 84 V HN 0.013 nan 8.190 nan 0.000 0.461 85 R N 0.046 120.446 120.500 -0.167 0.000 2.070 85 R HA -0.101 4.251 4.340 0.020 0.000 0.233 85 R C 2.087 178.317 176.300 -0.118 0.000 1.137 85 R CA 1.604 57.624 56.100 -0.132 0.000 0.945 85 R CB -0.692 29.528 30.300 -0.134 0.000 0.845 85 R HN 0.279 nan 8.270 nan 0.000 0.430 86 L N 0.393 121.539 121.223 -0.129 0.000 2.046 86 L HA -0.149 4.203 4.340 0.020 0.000 0.208 86 L C 2.248 179.060 176.870 -0.097 0.000 1.077 86 L CA 1.599 56.377 54.840 -0.103 0.000 0.747 86 L CB -1.181 40.817 42.059 -0.102 0.000 0.896 86 L HN 0.279 nan 8.230 nan 0.000 0.432 87 L N -0.678 120.462 121.223 -0.137 0.000 2.017 87 L HA -0.223 4.129 4.340 0.020 0.000 0.208 87 L C 2.730 179.560 176.870 -0.066 0.000 1.073 87 L CA 1.213 55.986 54.840 -0.112 0.000 0.745 87 L CB -0.588 41.359 42.059 -0.188 0.000 0.894 87 L HN 0.205 nan 8.230 nan 0.000 0.432 88 K N 0.618 120.974 120.400 -0.074 0.000 2.097 88 K HA -0.175 4.157 4.320 0.020 0.000 0.206 88 K C 1.888 178.460 176.600 -0.046 0.000 1.049 88 K CA 1.542 57.798 56.287 -0.051 0.000 0.933 88 K CB -0.025 32.441 32.500 -0.056 0.000 0.717 88 K HN 0.425 nan 8.250 nan 0.000 0.442 89 E N -0.198 119.969 120.200 -0.055 0.000 2.150 89 E HA -0.104 4.258 4.350 0.020 0.000 0.193 89 E C 1.909 178.482 176.600 -0.046 0.000 0.985 89 E CA 1.057 57.427 56.400 -0.050 0.000 0.814 89 E CB -0.067 29.602 29.700 -0.053 0.000 0.752 89 E HN 0.294 nan 8.360 nan 0.000 0.466 90 M N -0.555 119.020 119.600 -0.042 0.000 2.595 90 M HA 0.092 4.584 4.480 0.020 0.000 0.248 90 M C 1.054 177.330 176.300 -0.040 0.000 1.119 90 M CA 0.659 55.935 55.300 -0.040 0.000 1.079 90 M CB 0.477 33.063 32.600 -0.023 0.000 1.472 90 M HN 0.242 nan 8.290 nan 0.000 0.501 91 G N 1.237 110.018 108.800 -0.031 0.000 2.176 91 G HA2 -0.211 3.761 3.960 0.020 0.000 0.252 91 G HA3 -0.211 3.761 3.960 0.020 0.000 0.252 91 G C 0.076 174.983 174.900 0.011 0.000 1.024 91 G CA -0.254 44.834 45.100 -0.021 0.000 0.755 91 G HN 0.292 nan 8.290 nan 0.000 0.507 92 M N 0.459 120.073 119.600 0.023 0.000 2.245 92 M HA 0.179 4.671 4.480 0.020 0.000 0.344 92 M C 1.162 177.501 176.300 0.066 0.000 1.170 92 M CA 0.162 55.498 55.300 0.060 0.000 1.135 92 M CB 0.270 32.906 32.600 0.061 0.000 1.574 92 M HN 0.140 nan 8.290 nan 0.000 0.452 93 D N 1.001 121.447 120.400 0.077 0.000 2.305 93 D HA 0.239 4.891 4.640 0.020 0.000 0.206 93 D C 0.295 176.645 176.300 0.083 0.000 0.974 93 D CA 0.639 54.684 54.000 0.074 0.000 0.871 93 D CB 0.632 41.477 40.800 0.074 0.000 0.947 93 D HN 0.633 nan 8.370 nan 0.000 0.516 94 A N -0.151 122.706 122.820 0.061 0.000 2.602 94 A HA 0.506 4.838 4.320 0.020 0.000 0.290 94 A C -2.113 175.684 177.584 0.356 0.000 1.114 94 A CA -0.626 51.527 52.037 0.194 0.000 0.683 94 A CB 1.724 20.806 19.000 0.138 0.000 1.281 94 A HN 0.034 nan 8.150 nan 0.000 0.416 95 Y N 0.607 121.100 120.300 0.321 0.000 2.354 95 Y HA 0.639 5.200 4.550 0.019 0.000 0.330 95 Y C -0.322 175.768 175.900 0.317 0.000 1.011 95 Y CA -0.679 57.614 58.100 0.322 0.000 1.099 95 Y CB 1.470 40.066 38.460 0.227 0.000 1.179 95 Y HN 0.806 nan 8.280 nan 0.000 0.442 96 R N 6.962 127.352 120.500 -0.183 0.000 2.294 96 R HA 0.616 4.968 4.340 0.020 0.000 0.319 96 R C -1.669 174.277 176.300 -0.590 0.000 0.984 96 R CA -0.383 55.429 56.100 -0.479 0.000 0.861 96 R CB 0.540 30.394 30.300 -0.743 0.000 1.104 96 R HN 0.613 nan 8.270 nan 0.000 0.451 97 F N 0.507 120.109 119.950 -0.580 0.000 2.662 97 F HA 0.609 5.146 4.527 0.017 0.000 0.312 97 F C -1.097 174.551 175.800 -0.253 0.000 1.113 97 F CA -1.080 56.647 58.000 -0.456 0.000 0.951 97 F CB 1.314 40.016 39.000 -0.498 0.000 1.344 97 F HN 0.417 nan 8.300 nan 0.000 0.462 98 S N 1.123 116.819 115.700 -0.006 0.000 2.664 98 S HA 0.801 5.282 4.470 0.020 0.000 0.304 98 S C -0.948 173.680 174.600 0.046 0.000 1.099 98 S CA -0.761 57.381 58.200 -0.096 0.000 1.003 98 S CB 1.597 64.790 63.200 -0.012 0.000 1.092 98 S HN 0.729 nan 8.310 nan 0.000 0.525 99 I N 2.012 122.526 120.570 -0.093 0.000 2.359 99 I HA 0.293 4.475 4.170 0.020 0.000 0.294 99 I C 0.378 176.596 176.117 0.169 0.000 0.987 99 I CA -0.501 60.671 61.300 -0.214 0.000 1.225 99 I CB 1.905 39.684 38.000 -0.369 0.000 1.366 99 I HN 0.746 nan 8.210 nan 0.000 0.466 100 S N 6.468 122.349 115.700 0.303 0.000 2.430 100 S HA -0.007 4.475 4.470 0.020 0.000 0.282 100 S C 0.847 175.642 174.600 0.326 0.000 1.186 100 S CA -0.344 58.078 58.200 0.371 0.000 1.060 100 S CB 0.179 63.620 63.200 0.403 0.000 0.966 100 S HN 0.685 nan 8.310 nan 0.000 0.501 101 W N 7.565 128.835 121.300 -0.049 0.000 2.315 101 W HA -0.048 4.623 4.660 0.018 0.000 0.323 101 W C -1.198 175.162 176.519 -0.264 0.000 1.233 101 W CA 1.442 58.426 57.345 -0.602 0.000 1.267 101 W CB -1.771 27.351 29.460 -0.563 0.000 1.160 101 W HN 0.626 nan 8.180 nan 0.000 0.474 102 P HA -0.193 nan 4.420 nan 0.000 0.222 102 P C 1.608 178.987 177.300 0.130 0.000 1.147 102 P CA 1.805 64.952 63.100 0.078 0.000 0.790 102 P CB -0.383 31.356 31.700 0.064 0.000 0.780 103 R N -0.555 120.062 120.500 0.195 0.000 2.200 103 R HA 0.031 4.383 4.340 0.020 0.000 0.208 103 R C 1.932 178.384 176.300 0.254 0.000 1.033 103 R CA 0.546 56.763 56.100 0.196 0.000 1.000 103 R CB -0.089 30.361 30.300 0.250 0.000 0.906 103 R HN 0.087 nan 8.270 nan 0.000 0.462 104 I N 0.171 120.918 120.570 0.295 0.000 2.810 104 I HA 0.027 4.209 4.170 0.020 0.000 0.262 104 I C 0.611 176.873 176.117 0.242 0.000 1.131 104 I CA 0.786 62.275 61.300 0.315 0.000 1.453 104 I CB 0.055 38.292 38.000 0.395 0.000 1.161 104 I HN 0.052 nan 8.210 nan 0.000 0.444 105 L N 1.708 123.070 121.223 0.230 0.000 2.457 105 L HA 0.267 4.619 4.340 0.020 0.000 0.252 105 L C -1.711 175.244 176.870 0.143 0.000 1.132 105 L CA -1.255 53.721 54.840 0.228 0.000 0.938 105 L CB 1.512 43.777 42.059 0.344 0.000 1.246 105 L HN -0.148 nan 8.230 nan 0.000 0.476 106 P HA -0.228 nan 4.420 nan 0.000 0.219 106 P C 0.860 178.162 177.300 0.004 0.000 1.153 106 P CA 1.651 64.778 63.100 0.045 0.000 0.865 106 P CB 0.211 31.935 31.700 0.040 0.000 0.788 107 K N -2.691 117.718 120.400 0.015 0.000 2.358 107 K HA 0.276 4.608 4.320 0.020 0.000 0.197 107 K C 1.291 177.862 176.600 -0.049 0.000 1.025 107 K CA 0.575 56.848 56.287 -0.024 0.000 1.104 107 K CB -0.025 32.474 32.500 -0.003 0.000 0.855 107 K HN 0.107 nan 8.250 nan 0.000 0.531 108 G N 1.960 110.750 108.800 -0.017 0.000 2.212 108 G HA2 -0.326 3.646 3.960 0.020 0.000 0.266 108 G HA3 -0.326 3.646 3.960 0.020 0.000 0.266 108 G C 0.377 175.438 174.900 0.268 0.000 0.978 108 G CA 1.112 46.212 45.100 -0.000 0.000 0.632 108 G HN 0.447 nan 8.290 nan 0.000 0.537 109 T N -2.800 111.860 114.554 0.176 0.000 2.926 109 T HA 0.687 5.049 4.350 0.020 0.000 0.289 109 T C 1.267 176.003 174.700 0.061 0.000 1.054 109 T CA 0.174 62.358 62.100 0.139 0.000 1.015 109 T CB 1.905 70.805 68.868 0.054 0.000 1.167 109 T HN 0.483 nan 8.240 nan 0.000 0.526 110 K N 0.444 120.697 120.400 -0.246 0.000 2.097 110 K HA -0.130 4.202 4.320 0.020 0.000 0.205 110 K C 1.594 178.100 176.600 -0.157 0.000 1.050 110 K CA 1.717 57.705 56.287 -0.498 0.000 0.938 110 K CB -0.426 31.331 32.500 -1.238 0.000 0.718 110 K HN 0.698 nan 8.250 nan 0.000 0.442 111 E N 1.350 121.480 120.200 -0.118 0.000 2.333 111 E HA -0.073 4.289 4.350 0.020 0.000 0.198 111 E C 1.961 178.557 176.600 -0.006 0.000 1.007 111 E CA 1.350 57.721 56.400 -0.049 0.000 0.845 111 E CB -0.672 29.006 29.700 -0.038 0.000 0.766 111 E HN 0.462 nan 8.360 nan 0.000 0.507 112 G N 0.239 109.046 108.800 0.013 0.000 2.511 112 G HA2 0.307 4.279 3.960 0.020 0.000 0.217 112 G HA3 0.307 4.279 3.960 0.020 0.000 0.217 112 G C 0.761 175.695 174.900 0.057 0.000 1.133 112 G CA 0.032 45.153 45.100 0.035 0.000 0.792 112 G HN 0.743 nan 8.290 nan 0.000 0.539 113 G N -0.618 108.230 108.800 0.080 0.000 2.719 113 G HA2 -0.135 3.837 3.960 0.020 0.000 0.686 113 G HA3 -0.135 3.837 3.960 0.020 0.000 0.686 113 G C -0.359 174.628 174.900 0.144 0.000 1.201 113 G CA -0.532 44.630 45.100 0.103 0.000 0.768 113 G HN 0.457 nan 8.290 nan 0.000 0.629 114 I N 1.363 122.027 120.570 0.156 0.000 2.441 114 I HA 0.139 4.321 4.170 0.020 0.000 0.287 114 I C 1.092 177.286 176.117 0.130 0.000 1.049 114 I CA -0.333 61.063 61.300 0.160 0.000 1.381 114 I CB 1.182 39.266 38.000 0.140 0.000 1.409 114 I HN 0.602 nan 8.210 nan 0.000 0.523 115 N N 7.827 126.613 118.700 0.143 0.000 2.411 115 N HA 0.146 4.898 4.740 0.020 0.000 0.259 115 N C -1.864 173.726 175.510 0.135 0.000 1.103 115 N CA -1.431 51.693 53.050 0.124 0.000 0.954 115 N CB 1.314 39.875 38.487 0.123 0.000 1.085 115 N HN 0.291 nan 8.380 nan 0.000 0.485 116 P HA -0.140 nan 4.420 nan 0.000 0.215 116 P C 0.094 177.469 177.300 0.125 0.000 1.157 116 P CA 1.359 64.522 63.100 0.106 0.000 0.874 116 P CB 0.244 31.991 31.700 0.079 0.000 0.790 117 D N -1.062 119.409 120.400 0.117 0.000 2.144 117 D HA -0.111 4.541 4.640 0.020 0.000 0.199 117 D C 2.230 178.638 176.300 0.180 0.000 0.984 117 D CA 1.575 55.655 54.000 0.133 0.000 0.834 117 D CB -1.011 39.859 40.800 0.116 0.000 0.955 117 D HN 0.136 nan 8.370 nan 0.000 0.465 118 G N 1.069 109.990 108.800 0.201 0.000 2.453 118 G HA2 -0.223 3.749 3.960 0.020 0.000 0.215 118 G HA3 -0.223 3.749 3.960 0.020 0.000 0.215 118 G C 1.514 176.647 174.900 0.389 0.000 1.201 118 G CA 0.399 45.673 45.100 0.290 0.000 0.784 118 G HN 0.114 nan 8.290 nan 0.000 0.545 119 I N 1.445 122.239 120.570 0.373 0.000 2.151 119 I HA -0.209 3.973 4.170 0.020 0.000 0.243 119 I C 2.559 178.904 176.117 0.380 0.000 1.080 119 I CA 1.730 63.298 61.300 0.447 0.000 1.339 119 I CB -0.990 37.154 38.000 0.241 0.000 1.039 119 I HN 0.282 nan 8.210 nan 0.000 0.409 120 K N 0.306 120.842 120.400 0.226 0.000 2.020 120 K HA -0.286 4.046 4.320 0.020 0.000 0.212 120 K C 2.480 179.110 176.600 0.051 0.000 1.050 120 K CA 1.891 58.261 56.287 0.138 0.000 0.929 120 K CB -0.501 32.061 32.500 0.103 0.000 0.714 120 K HN 0.186 nan 8.250 nan 0.000 0.443 121 Y N 0.681 120.883 120.300 -0.163 0.000 2.053 121 Y HA -0.314 4.246 4.550 0.017 0.000 0.277 121 Y C 1.914 177.492 175.900 -0.538 0.000 1.159 121 Y CA 1.996 59.806 58.100 -0.483 0.000 1.125 121 Y CB -0.850 37.260 38.460 -0.583 0.000 0.969 121 Y HN 0.145 nan 8.280 nan 0.000 0.492 122 Y N -0.250 119.873 120.300 -0.294 0.000 2.274 122 Y HA -0.157 4.402 4.550 0.016 0.000 0.290 122 Y C 2.726 178.395 175.900 -0.384 0.000 1.145 122 Y CA 1.621 59.414 58.100 -0.510 0.000 1.203 122 Y CB -0.790 37.395 38.460 -0.458 0.000 0.984 122 Y HN 0.046 nan 8.280 nan 0.000 0.533 123 R N 0.832 121.382 120.500 0.083 0.000 2.073 123 R HA -0.142 4.210 4.340 0.020 0.000 0.234 123 R C 1.740 178.042 176.300 0.004 0.000 1.134 123 R CA 2.082 58.295 56.100 0.187 0.000 0.952 123 R CB -0.643 29.817 30.300 0.267 0.000 0.850 123 R HN 0.477 nan 8.270 nan 0.000 0.433 124 N N -0.395 118.244 118.700 -0.100 0.000 2.084 124 N HA -0.177 4.575 4.740 0.020 0.000 0.190 124 N C 1.540 176.978 175.510 -0.119 0.000 1.030 124 N CA 1.138 54.133 53.050 -0.092 0.000 0.849 124 N CB -0.213 38.212 38.487 -0.104 0.000 1.012 124 N HN 0.086 nan 8.380 nan 0.000 0.423 125 L N 1.591 122.569 121.223 -0.409 0.000 2.042 125 L HA -0.093 4.259 4.340 0.020 0.000 0.210 125 L C 1.819 178.588 176.870 -0.168 0.000 1.076 125 L CA 1.426 56.051 54.840 -0.357 0.000 0.749 125 L CB -0.418 41.163 42.059 -0.797 0.000 0.893 125 L HN 0.194 nan 8.230 nan 0.000 0.432 126 I N -0.242 120.243 120.570 -0.141 0.000 2.142 126 I HA -0.295 3.886 4.170 0.020 0.000 0.240 126 I C 2.173 178.299 176.117 0.015 0.000 1.078 126 I CA 1.343 62.631 61.300 -0.020 0.000 1.343 126 I CB -0.619 37.379 38.000 -0.004 0.000 1.046 126 I HN 0.369 nan 8.210 nan 0.000 0.405 127 N N 0.841 119.554 118.700 0.022 0.000 2.149 127 N HA -0.188 4.564 4.740 0.020 0.000 0.188 127 N C 1.838 177.363 175.510 0.026 0.000 1.019 127 N CA 1.235 54.306 53.050 0.035 0.000 0.857 127 N CB -0.459 38.055 38.487 0.044 0.000 0.997 127 N HN 0.208 nan 8.380 nan 0.000 0.426 128 L N 1.437 122.673 121.223 0.023 0.000 2.017 128 L HA -0.037 4.314 4.340 0.020 0.000 0.208 128 L C 2.082 178.954 176.870 0.003 0.000 1.073 128 L CA 1.259 56.108 54.840 0.014 0.000 0.745 128 L CB -0.790 41.288 42.059 0.031 0.000 0.894 128 L HN 0.085 nan 8.230 nan 0.000 0.432 129 L N -1.303 119.927 121.223 0.011 0.000 2.042 129 L HA -0.258 4.093 4.340 0.020 0.000 0.210 129 L C 2.524 179.416 176.870 0.036 0.000 1.076 129 L CA 1.396 56.252 54.840 0.028 0.000 0.749 129 L CB -0.629 41.479 42.059 0.082 0.000 0.893 129 L HN 0.289 nan 8.230 nan 0.000 0.432 130 L N -0.671 120.575 121.223 0.038 0.000 2.056 130 L HA -0.199 4.153 4.340 0.020 0.000 0.207 130 L C 2.517 179.402 176.870 0.026 0.000 1.078 130 L CA 1.221 56.083 54.840 0.036 0.000 0.749 130 L CB -0.534 41.547 42.059 0.036 0.000 0.901 130 L HN 0.288 nan 8.230 nan 0.000 0.433 131 E N 0.067 120.278 120.200 0.018 0.000 2.160 131 E HA -0.192 4.170 4.350 0.020 0.000 0.195 131 E C 1.344 177.946 176.600 0.004 0.000 0.991 131 E CA 0.858 57.264 56.400 0.010 0.000 0.810 131 E CB -0.042 29.661 29.700 0.004 0.000 0.742 131 E HN 0.456 nan 8.360 nan 0.000 0.466 132 N N -0.393 118.308 118.700 0.001 0.000 2.314 132 N HA 0.010 4.761 4.740 0.020 0.000 0.200 132 N C 0.513 176.028 175.510 0.008 0.000 1.135 132 N CA 0.695 53.742 53.050 -0.005 0.000 0.835 132 N CB 1.250 39.723 38.487 -0.022 0.000 0.989 132 N HN 0.210 nan 8.380 nan 0.000 0.478 133 G N 1.428 110.240 108.800 0.020 0.000 2.176 133 G HA2 -0.263 3.708 3.960 0.020 0.000 0.252 133 G HA3 -0.263 3.708 3.960 0.020 0.000 0.252 133 G C -0.031 174.897 174.900 0.048 0.000 1.024 133 G CA -0.081 45.038 45.100 0.032 0.000 0.755 133 G HN 0.337 nan 8.290 nan 0.000 0.507 134 I N 0.357 120.961 120.570 0.057 0.000 2.355 134 I HA 0.335 4.517 4.170 0.020 0.000 0.288 134 I C 0.303 176.496 176.117 0.127 0.000 0.999 134 I CA -0.956 60.398 61.300 0.091 0.000 1.163 134 I CB 1.547 39.597 38.000 0.082 0.000 1.316 134 I HN 0.063 nan 8.210 nan 0.000 0.454 135 E N 9.655 129.950 120.200 0.158 0.000 2.324 135 E HA 0.202 4.564 4.350 0.020 0.000 0.271 135 E C -2.342 174.416 176.600 0.263 0.000 1.028 135 E CA -1.668 54.836 56.400 0.174 0.000 0.890 135 E CB 0.697 30.526 29.700 0.214 0.000 1.004 135 E HN 0.192 nan 8.360 nan 0.000 0.431 136 P HA 0.123 nan 4.420 nan 0.000 0.293 136 P C -1.314 175.947 177.300 -0.065 0.000 1.300 136 P CA -0.430 62.762 63.100 0.154 0.000 0.792 136 P CB 0.389 32.161 31.700 0.120 0.000 0.925 137 Y N 2.136 122.277 120.300 -0.264 0.000 2.491 137 Y HA 0.217 4.779 4.550 0.021 0.000 0.334 137 Y C 0.435 175.913 175.900 -0.703 0.000 0.969 137 Y CA -0.739 57.087 58.100 -0.456 0.000 1.241 137 Y CB 1.230 39.426 38.460 -0.441 0.000 1.105 137 Y HN 0.094 nan 8.280 nan 0.000 0.503 138 V N 3.834 123.290 119.914 -0.763 0.000 2.385 138 V HA 0.213 4.345 4.120 0.020 0.000 0.269 138 V C 0.305 176.050 176.094 -0.582 0.000 1.043 138 V CA -0.551 61.169 62.300 -0.967 0.000 0.906 138 V CB 0.908 32.043 31.823 -1.147 0.000 0.995 138 V HN 0.690 nan 8.190 nan 0.000 0.467 139 T N 6.711 120.937 114.554 -0.546 0.000 2.749 139 T HA 0.401 4.763 4.350 0.020 0.000 0.295 139 T C 1.394 175.945 174.700 -0.248 0.000 0.936 139 T CA -0.137 61.773 62.100 -0.317 0.000 1.060 139 T CB 0.870 69.577 68.868 -0.268 0.000 0.904 139 T HN 0.429 nan 8.240 nan 0.000 0.500 140 I N 1.906 122.371 120.570 -0.175 0.000 2.233 140 I HA 0.059 4.241 4.170 0.020 0.000 0.243 140 I C 0.546 176.691 176.117 0.046 0.000 1.093 140 I CA 1.120 62.294 61.300 -0.209 0.000 1.380 140 I CB 0.108 37.848 38.000 -0.433 0.000 1.067 140 I HN 0.467 nan 8.210 nan 0.000 0.413 141 F N 0.227 120.080 119.950 -0.162 0.000 2.518 141 F HA 0.385 4.923 4.527 0.018 0.000 0.323 141 F C -0.230 175.517 175.800 -0.088 0.000 1.129 141 F CA -0.807 57.175 58.000 -0.028 0.000 0.920 141 F CB 0.870 39.787 39.000 -0.138 0.000 1.160 141 F HN -0.074 nan 8.300 nan 0.000 0.440 142 H N 6.835 125.376 119.070 -0.882 0.000 2.439 142 H HA 0.223 4.790 4.556 0.019 0.000 0.230 142 H C -0.726 174.016 175.328 -0.976 0.000 1.420 142 H CA -0.359 55.113 56.048 -0.960 0.000 1.305 142 H CB 0.060 29.463 29.762 -0.599 0.000 1.667 142 H HN 0.789 nan 8.280 nan 0.000 0.515 143 W N 0.011 120.430 121.300 -1.468 0.000 1.281 143 W HA -0.258 4.414 4.660 0.020 0.000 0.233 143 W C -0.324 176.204 176.519 0.015 0.000 0.961 143 W CA 0.992 57.935 57.345 -0.669 0.000 0.387 143 W CB -2.062 27.239 29.460 -0.265 0.000 1.962 143 W HN 0.592 nan 8.180 nan 0.000 1.278 144 D N 1.451 121.956 120.400 0.175 0.000 2.470 144 D HA 0.403 5.055 4.640 0.020 0.000 0.226 144 D C 0.251 176.887 176.300 0.559 0.000 1.196 144 D CA -0.090 54.166 54.000 0.426 0.000 0.979 144 D CB 0.109 41.108 40.800 0.332 0.000 1.059 144 D HN -0.122 nan 8.370 nan 0.000 0.515 145 V N 2.725 122.983 119.914 0.574 0.000 2.498 145 V HA 0.245 4.377 4.120 0.020 0.000 0.279 145 V C -1.977 174.092 176.094 -0.043 0.000 1.048 145 V CA -1.796 60.682 62.300 0.296 0.000 0.967 145 V CB 1.202 33.234 31.823 0.349 0.000 0.988 145 V HN 0.335 nan 8.190 nan 0.000 0.473 146 P HA 0.026 nan 4.420 nan 0.000 0.263 146 P C 0.420 177.568 177.300 -0.254 0.000 1.195 146 P CA 0.177 63.076 63.100 -0.335 0.000 0.762 146 P CB 0.563 31.915 31.700 -0.581 0.000 0.799 147 Q N 5.193 124.903 119.800 -0.149 0.000 2.135 147 Q HA -0.220 4.132 4.340 0.020 0.000 0.204 147 Q C 1.947 177.807 176.000 -0.233 0.000 0.981 147 Q CA 2.360 58.053 55.803 -0.182 0.000 0.856 147 Q CB -1.135 27.510 28.738 -0.155 0.000 0.902 147 Q HN 0.500 nan 8.270 nan 0.000 0.425 148 A N 0.206 122.902 122.820 -0.206 0.000 1.892 148 A HA -0.206 4.126 4.320 0.020 0.000 0.218 148 A C 2.116 179.517 177.584 -0.306 0.000 1.188 148 A CA 1.776 53.690 52.037 -0.207 0.000 0.631 148 A CB -0.891 18.015 19.000 -0.157 0.000 0.822 148 A HN 0.472 nan 8.150 nan 0.000 0.447 149 L N -1.479 119.502 121.223 -0.404 0.000 2.093 149 L HA -0.151 4.201 4.340 0.020 0.000 0.208 149 L C 2.607 179.052 176.870 -0.708 0.000 1.085 149 L CA 1.593 56.044 54.840 -0.648 0.000 0.755 149 L CB -0.480 41.204 42.059 -0.625 0.000 0.904 149 L HN 0.444 nan 8.230 nan 0.000 0.435 150 E N 0.610 120.558 120.200 -0.421 0.000 2.110 150 E HA -0.217 4.145 4.350 0.020 0.000 0.193 150 E C 2.006 178.442 176.600 -0.273 0.000 0.988 150 E CA 1.300 57.529 56.400 -0.286 0.000 0.804 150 E CB 0.135 29.723 29.700 -0.187 0.000 0.745 150 E HN 0.453 nan 8.360 nan 0.000 0.458 151 E N -0.091 119.941 120.200 -0.278 0.000 2.112 151 E HA -0.126 4.236 4.350 0.020 0.000 0.190 151 E C 1.974 178.460 176.600 -0.190 0.000 0.979 151 E CA 0.696 56.970 56.400 -0.209 0.000 0.814 151 E CB -0.071 29.517 29.700 -0.186 0.000 0.762 151 E HN 0.090 nan 8.360 nan 0.000 0.460 152 K N 0.530 120.767 120.400 -0.272 0.000 2.148 152 K HA -0.157 4.174 4.320 0.020 0.000 0.204 152 K C 0.514 177.066 176.600 -0.080 0.000 1.050 152 K CA 1.419 57.588 56.287 -0.198 0.000 0.942 152 K CB 0.204 32.558 32.500 -0.244 0.000 0.724 152 K HN 0.281 nan 8.250 nan 0.000 0.446 153 Y N -4.067 116.193 120.300 -0.067 0.000 3.070 153 Y HA 0.335 4.896 4.550 0.019 0.000 0.254 153 Y C 0.201 176.059 175.900 -0.069 0.000 1.070 153 Y CA -0.459 57.602 58.100 -0.064 0.000 1.229 153 Y CB -0.315 38.108 38.460 -0.061 0.000 1.264 153 Y HN 0.076 nan 8.280 nan 0.000 0.639 154 G N 0.511 109.286 108.800 -0.041 0.000 2.153 154 G HA2 0.050 4.022 3.960 0.020 0.000 0.252 154 G HA3 0.050 4.022 3.960 0.020 0.000 0.252 154 G C 1.512 176.443 174.900 0.053 0.000 0.994 154 G CA 0.855 45.955 45.100 -0.000 0.000 0.698 154 G HN 1.821 nan 8.290 nan 0.000 0.521 155 G N -0.316 108.454 108.800 -0.051 0.000 2.629 155 G HA2 -0.270 3.702 3.960 0.020 0.000 0.313 155 G HA3 -0.270 3.702 3.960 0.020 0.000 0.313 155 G C 0.826 175.801 174.900 0.126 0.000 1.217 155 G CA 0.941 46.043 45.100 0.004 0.000 0.994 155 G HN 1.011 nan 8.290 nan 0.000 0.549 156 F N 1.281 121.400 119.950 0.283 0.000 2.771 156 F HA 0.313 4.852 4.527 0.020 0.000 0.299 156 F C 2.442 178.304 175.800 0.103 0.000 1.177 156 F CA 0.704 58.859 58.000 0.258 0.000 1.450 156 F CB 0.006 39.243 39.000 0.394 0.000 1.114 156 F HN 0.156 nan 8.300 nan 0.000 0.587 157 L N -0.704 120.590 121.223 0.117 0.000 2.592 157 L HA 0.006 4.358 4.340 0.020 0.000 0.227 157 L C 0.501 177.364 176.870 -0.012 0.000 1.127 157 L CA -0.107 54.699 54.840 -0.057 0.000 0.884 157 L CB -0.374 41.587 42.059 -0.164 0.000 1.065 157 L HN -0.098 nan 8.230 nan 0.000 0.457 158 D N 1.763 122.196 120.400 0.055 0.000 2.899 158 D HA -0.159 4.493 4.640 0.020 0.000 0.254 158 D C 1.092 177.259 176.300 -0.223 0.000 1.320 158 D CA 0.684 54.656 54.000 -0.046 0.000 0.929 158 D CB 0.545 41.250 40.800 -0.159 0.000 1.148 158 D HN 0.142 nan 8.370 nan 0.000 0.571 159 K N 1.597 121.870 120.400 -0.212 0.000 2.442 159 K HA -0.112 4.220 4.320 0.020 0.000 0.198 159 K C 1.800 178.149 176.600 -0.418 0.000 1.044 159 K CA 1.032 57.128 56.287 -0.319 0.000 0.948 159 K CB 0.037 32.443 32.500 -0.158 0.000 0.762 159 K HN 0.450 nan 8.250 nan 0.000 0.472 160 S N -0.510 115.002 115.700 -0.314 0.000 2.501 160 S HA -0.074 4.408 4.470 0.020 0.000 0.220 160 S C 0.296 174.844 174.600 -0.087 0.000 0.997 160 S CA -0.111 57.977 58.200 -0.186 0.000 0.919 160 S CB -0.134 62.984 63.200 -0.136 0.000 0.778 160 S HN 0.323 nan 8.310 nan 0.000 0.523 161 H N 0.715 119.789 119.070 0.007 0.000 2.770 161 H HA -0.112 4.455 4.556 0.019 0.000 0.309 161 H C 0.638 175.992 175.328 0.043 0.000 1.206 161 H CA 1.447 57.536 56.048 0.068 0.000 1.147 161 H CB -1.573 28.274 29.762 0.141 0.000 1.422 161 H HN 0.707 nan 8.280 nan 0.000 0.420 162 K N -1.425 118.999 120.400 0.041 0.000 2.937 162 K HA 0.127 4.459 4.320 0.020 0.000 0.194 162 K C 1.748 178.316 176.600 -0.053 0.000 1.589 162 K CA 0.522 56.822 56.287 0.022 0.000 1.303 162 K CB 0.307 32.813 32.500 0.010 0.000 1.864 162 K HN 0.017 nan 8.250 nan 0.000 0.608 163 S N 1.764 117.329 115.700 -0.224 0.000 2.351 163 S HA -0.157 4.325 4.470 0.020 0.000 0.220 163 S C 1.811 176.274 174.600 -0.228 0.000 1.035 163 S CA 1.712 59.695 58.200 -0.361 0.000 1.031 163 S CB -0.298 62.341 63.200 -0.934 0.000 0.928 163 S HN 0.368 nan 8.310 nan 0.000 0.433 164 I N 1.760 122.151 120.570 -0.297 0.000 2.286 164 I HA -0.110 4.071 4.170 0.020 0.000 0.248 164 I C 1.991 178.190 176.117 0.136 0.000 1.115 164 I CA 0.990 62.290 61.300 -0.001 0.000 1.392 164 I CB -0.332 37.587 38.000 -0.135 0.000 1.065 164 I HN 0.066 nan 8.210 nan 0.000 0.418 165 V N 0.646 120.635 119.914 0.126 0.000 2.261 165 V HA -0.288 3.843 4.120 0.020 0.000 0.246 165 V C 2.415 178.656 176.094 0.246 0.000 1.047 165 V CA 2.267 64.697 62.300 0.218 0.000 1.015 165 V CB -0.877 31.054 31.823 0.180 0.000 0.642 165 V HN 0.452 nan 8.190 nan 0.000 0.446 166 E N -0.056 120.249 120.200 0.174 0.000 2.051 166 E HA -0.235 4.127 4.350 0.020 0.000 0.192 166 E C 2.000 178.744 176.600 0.240 0.000 0.991 166 E CA 1.482 57.987 56.400 0.175 0.000 0.799 166 E CB -0.240 29.527 29.700 0.112 0.000 0.748 166 E HN 0.590 nan 8.360 nan 0.000 0.449 167 D N -0.049 120.524 120.400 0.288 0.000 2.178 167 D HA -0.159 4.493 4.640 0.020 0.000 0.201 167 D C 1.694 178.276 176.300 0.470 0.000 0.980 167 D CA 0.852 55.105 54.000 0.421 0.000 0.842 167 D CB -0.207 40.891 40.800 0.496 0.000 0.948 167 D HN 0.226 nan 8.370 nan 0.000 0.472 168 Y N 1.559 122.032 120.300 0.289 0.000 2.263 168 Y HA -0.162 4.402 4.550 0.023 0.000 0.292 168 Y C 2.271 178.123 175.900 -0.080 0.000 1.130 168 Y CA 1.489 59.590 58.100 0.002 0.000 1.179 168 Y CB -0.265 38.283 38.460 0.146 0.000 0.998 168 Y HN -0.154 nan 8.280 nan 0.000 0.532 169 T N 0.013 114.619 114.554 0.087 0.000 2.746 169 T HA -0.235 4.127 4.350 0.020 0.000 0.267 169 T C 1.419 176.039 174.700 -0.134 0.000 1.039 169 T CA 1.741 63.828 62.100 -0.022 0.000 1.142 169 T CB -0.762 68.190 68.868 0.139 0.000 0.866 169 T HN 0.535 nan 8.240 nan 0.000 0.444 170 Y N 1.508 121.756 120.300 -0.088 0.000 2.114 170 Y HA -0.156 4.402 4.550 0.013 0.000 0.284 170 Y C 2.084 177.872 175.900 -0.187 0.000 1.143 170 Y CA 1.051 59.107 58.100 -0.073 0.000 1.135 170 Y CB -0.770 37.713 38.460 0.038 0.000 0.980 170 Y HN 0.205 nan 8.280 nan 0.000 0.499 171 F N 0.971 120.642 119.950 -0.466 0.000 2.087 171 F HA -0.282 4.254 4.527 0.016 0.000 0.299 171 F C 2.263 177.502 175.800 -0.936 0.000 1.100 171 F CA 1.805 59.355 58.000 -0.751 0.000 1.226 171 F CB -1.293 36.964 39.000 -1.238 0.000 0.983 171 F HN 0.107 nan 8.300 nan 0.000 0.479 172 A N 0.376 122.390 122.820 -1.343 0.000 1.883 172 A HA -0.268 4.064 4.320 0.020 0.000 0.217 172 A C 2.408 179.015 177.584 -1.628 0.000 1.186 172 A CA 2.018 53.042 52.037 -1.687 0.000 0.624 172 A CB -0.999 17.184 19.000 -1.362 0.000 0.822 172 A HN 0.519 nan 8.150 nan 0.000 0.444 173 K N -0.278 119.552 120.400 -0.950 0.000 2.063 173 K HA -0.140 4.192 4.320 0.020 0.000 0.208 173 K C 1.844 178.042 176.600 -0.671 0.000 1.048 173 K CA 1.798 57.719 56.287 -0.611 0.000 0.928 173 K CB -0.345 31.974 32.500 -0.303 0.000 0.713 173 K HN 0.248 nan 8.250 nan 0.000 0.442 174 V N 1.054 120.520 119.914 -0.747 0.000 2.255 174 V HA -0.375 3.757 4.120 0.020 0.000 0.247 174 V C 2.576 178.347 176.094 -0.540 0.000 1.051 174 V CA 1.996 63.963 62.300 -0.556 0.000 1.018 174 V CB -0.626 30.941 31.823 -0.426 0.000 0.641 174 V HN 0.533 nan 8.190 nan 0.000 0.445 175 C N -0.292 118.616 119.300 -0.652 0.000 2.413 175 C HA -0.167 4.304 4.460 0.020 0.000 0.276 175 C C 2.530 177.298 174.990 -0.370 0.000 1.236 175 C CA 0.746 59.526 59.018 -0.397 0.000 1.735 175 C CB -1.397 26.009 27.740 -0.557 0.000 2.031 175 C HN 0.532 nan 8.230 nan 0.000 0.474 176 F N 1.366 120.862 119.950 -0.756 0.000 2.134 176 F HA -0.100 4.437 4.527 0.017 0.000 0.299 176 F C 2.206 177.680 175.800 -0.544 0.000 1.097 176 F CA 1.312 58.790 58.000 -0.871 0.000 1.264 176 F CB -1.291 36.712 39.000 -1.662 0.000 1.001 176 F HN 0.248 nan 8.300 nan 0.000 0.479 177 D N -0.171 120.051 120.400 -0.297 0.000 2.144 177 D HA -0.127 4.525 4.640 0.020 0.000 0.200 177 D C 1.704 177.893 176.300 -0.184 0.000 0.978 177 D CA 1.176 55.107 54.000 -0.116 0.000 0.833 177 D CB -0.380 40.349 40.800 -0.118 0.000 0.961 177 D HN 0.278 nan 8.370 nan 0.000 0.470 178 N N -1.147 117.279 118.700 -0.457 0.000 2.388 178 N HA 0.052 4.804 4.740 0.020 0.000 0.176 178 N C 0.548 175.686 175.510 -0.620 0.000 1.062 178 N CA 0.333 52.983 53.050 -0.667 0.000 0.895 178 N CB 0.244 38.080 38.487 -1.085 0.000 1.018 178 N HN 0.126 nan 8.380 nan 0.000 0.456 179 F N -1.643 118.417 119.950 0.182 0.000 2.831 179 F HA 0.467 5.011 4.527 0.029 0.000 0.334 179 F C 2.112 178.104 175.800 0.321 0.000 1.071 179 F CA -0.618 57.519 58.000 0.229 0.000 1.172 179 F CB -0.571 38.572 39.000 0.239 0.000 1.054 179 F HN -0.101 nan 8.300 nan 0.000 0.572 180 G N 1.653 110.738 108.800 0.475 0.000 2.503 180 G HA2 -0.343 3.629 3.960 0.020 0.000 0.221 180 G HA3 -0.343 3.629 3.960 0.020 0.000 0.221 180 G C 1.476 176.577 174.900 0.335 0.000 1.131 180 G CA 1.687 47.079 45.100 0.487 0.000 0.756 180 G HN 0.461 nan 8.290 nan 0.000 0.572 181 D N 0.240 120.781 120.400 0.234 0.000 2.178 181 D HA -0.084 4.568 4.640 0.020 0.000 0.201 181 D C 1.896 178.280 176.300 0.141 0.000 0.980 181 D CA 0.905 55.002 54.000 0.161 0.000 0.842 181 D CB -0.172 40.701 40.800 0.122 0.000 0.948 181 D HN 0.208 nan 8.370 nan 0.000 0.472 182 K N 0.216 120.714 120.400 0.163 0.000 2.308 182 K HA 0.185 4.517 4.320 0.020 0.000 0.197 182 K C 0.492 177.113 176.600 0.035 0.000 1.049 182 K CA -0.030 56.320 56.287 0.105 0.000 0.991 182 K CB 0.922 33.495 32.500 0.122 0.000 0.836 182 K HN 0.091 nan 8.250 nan 0.000 0.500 183 V N 3.151 123.077 119.914 0.019 0.000 2.465 183 V HA 0.169 4.301 4.120 0.020 0.000 0.279 183 V C 0.986 176.974 176.094 -0.177 0.000 1.045 183 V CA -0.146 62.008 62.300 -0.244 0.000 0.938 183 V CB 1.497 32.888 31.823 -0.720 0.000 0.986 183 V HN 0.132 nan 8.190 nan 0.000 0.467 184 K N 2.689 122.931 120.400 -0.263 0.000 2.374 184 K HA 0.299 4.631 4.320 0.020 0.000 0.202 184 K C -0.167 176.263 176.600 -0.283 0.000 1.040 184 K CA -0.062 56.135 56.287 -0.151 0.000 1.085 184 K CB 0.512 32.947 32.500 -0.108 0.000 0.873 184 K HN 0.525 nan 8.250 nan 0.000 0.539 185 N N 0.497 118.840 118.700 -0.594 0.000 2.519 185 N HA 0.181 4.933 4.740 0.020 0.000 0.286 185 N C -1.568 173.525 175.510 -0.696 0.000 1.079 185 N CA -0.313 52.324 53.050 -0.687 0.000 0.878 185 N CB 1.017 38.699 38.487 -1.342 0.000 1.375 185 N HN 0.000 nan 8.380 nan 0.000 0.514 186 W N 2.092 123.175 121.300 -0.362 0.000 2.627 186 W HA 0.616 5.286 4.660 0.016 0.000 0.339 186 W C -0.132 176.230 176.519 -0.262 0.000 1.058 186 W CA -0.622 56.525 57.345 -0.330 0.000 1.223 186 W CB 1.576 30.812 29.460 -0.372 0.000 1.389 186 W HN 0.122 nan 8.180 nan 0.000 0.541 187 L N 2.878 124.113 121.223 0.020 0.000 2.406 187 L HA 0.236 4.588 4.340 0.020 0.000 0.270 187 L C 1.271 178.131 176.870 -0.016 0.000 0.982 187 L CA -0.470 54.347 54.840 -0.039 0.000 0.843 187 L CB 1.980 43.947 42.059 -0.154 0.000 1.225 187 L HN 0.709 nan 8.230 nan 0.000 0.412 188 T N -0.061 114.542 114.554 0.081 0.000 2.737 188 T HA 0.027 4.389 4.350 0.020 0.000 0.265 188 T C 0.457 175.055 174.700 -0.170 0.000 1.038 188 T CA 1.128 63.284 62.100 0.094 0.000 1.144 188 T CB -0.021 69.120 68.868 0.454 0.000 0.866 188 T HN 0.135 nan 8.240 nan 0.000 0.434 189 F N 0.916 120.847 119.950 -0.031 0.000 2.603 189 F HA 0.666 5.206 4.527 0.021 0.000 0.317 189 F C -0.269 175.355 175.800 -0.292 0.000 1.066 189 F CA -1.591 56.338 58.000 -0.117 0.000 0.941 189 F CB 1.955 40.835 39.000 -0.201 0.000 1.291 189 F HN 0.043 nan 8.300 nan 0.000 0.472 190 N N 0.928 119.508 118.700 -0.201 0.000 2.352 190 N HA 0.258 5.010 4.740 0.020 0.000 0.291 190 N C -1.182 174.117 175.510 -0.351 0.000 1.040 190 N CA -0.210 52.588 53.050 -0.421 0.000 0.864 190 N CB 1.072 39.129 38.487 -0.717 0.000 1.440 190 N HN 0.609 nan 8.380 nan 0.000 0.483 191 D N 3.247 123.494 120.400 -0.254 0.000 2.697 191 D HA -0.108 4.544 4.640 0.020 0.000 0.238 191 D C -1.533 174.712 176.300 -0.092 0.000 1.152 191 D CA 0.250 54.195 54.000 -0.092 0.000 0.666 191 D CB 0.124 40.987 40.800 0.105 0.000 1.037 191 D HN 0.536 nan 8.370 nan 0.000 0.423 192 P HA -0.195 nan 4.420 nan 0.000 0.218 192 P C 1.548 178.402 177.300 -0.745 0.000 1.149 192 P CA 0.854 63.535 63.100 -0.697 0.000 0.817 192 P CB 0.196 31.008 31.700 -1.480 0.000 0.785 193 Q N 0.211 119.634 119.800 -0.629 0.000 2.046 193 Q HA -0.094 4.258 4.340 0.020 0.000 0.200 193 Q C 1.938 177.739 176.000 -0.331 0.000 0.975 193 Q CA 2.035 57.643 55.803 -0.325 0.000 0.836 193 Q CB -0.964 27.771 28.738 -0.004 0.000 0.896 193 Q HN 0.166 nan 8.270 nan 0.000 0.428 194 T N 1.069 115.385 114.554 -0.398 0.000 2.821 194 T HA -0.111 4.251 4.350 0.020 0.000 0.267 194 T C 1.438 175.667 174.700 -0.785 0.000 1.046 194 T CA 1.109 62.751 62.100 -0.764 0.000 1.139 194 T CB -0.450 67.996 68.868 -0.703 0.000 0.871 194 T HN 0.302 nan 8.240 nan 0.000 0.454 195 F N 2.873 122.375 119.950 -0.747 0.000 2.046 195 F HA -0.211 4.328 4.527 0.021 0.000 0.297 195 F C 2.674 178.230 175.800 -0.408 0.000 1.123 195 F CA 2.032 59.564 58.000 -0.780 0.000 1.199 195 F CB -1.033 37.587 39.000 -0.634 0.000 0.972 195 F HN 0.239 nan 8.300 nan 0.000 0.474 196 T N -2.552 111.801 114.554 -0.335 0.000 2.737 196 T HA -0.144 4.218 4.350 0.020 0.000 0.265 196 T C 2.198 176.816 174.700 -0.136 0.000 1.038 196 T CA 1.575 63.568 62.100 -0.178 0.000 1.144 196 T CB -1.031 67.846 68.868 0.015 0.000 0.866 196 T HN 0.263 nan 8.240 nan 0.000 0.434 197 S N 0.985 116.602 115.700 -0.138 0.000 2.368 197 S HA 0.065 4.547 4.470 0.020 0.000 0.225 197 S C 1.580 176.167 174.600 -0.021 0.000 1.030 197 S CA 1.012 59.193 58.200 -0.032 0.000 0.999 197 S CB -0.484 62.725 63.200 0.014 0.000 0.844 197 S HN 0.455 nan 8.310 nan 0.000 0.459 198 F N 1.614 121.215 119.950 -0.581 0.000 2.416 198 F HA 0.180 4.719 4.527 0.020 0.000 0.296 198 F C 2.562 177.952 175.800 -0.682 0.000 1.099 198 F CA -0.029 57.507 58.000 -0.774 0.000 1.427 198 F CB -1.046 37.051 39.000 -1.504 0.000 1.079 198 F HN 0.095 nan 8.300 nan 0.000 0.536 199 S N -1.523 113.820 115.700 -0.595 0.000 2.446 199 S HA -0.076 4.406 4.470 0.020 0.000 0.225 199 S C 1.037 174.971 174.600 -1.109 0.000 1.016 199 S CA 0.799 58.426 58.200 -0.955 0.000 0.943 199 S CB -0.176 62.089 63.200 -1.559 0.000 0.786 199 S HN 0.384 nan 8.310 nan 0.000 0.508 200 Y N -0.135 120.004 120.300 -0.268 0.000 2.499 200 Y HA 0.423 4.985 4.550 0.019 0.000 0.253 200 Y C 1.960 177.769 175.900 -0.153 0.000 1.105 200 Y CA -0.418 57.570 58.100 -0.187 0.000 1.240 200 Y CB -0.399 37.967 38.460 -0.157 0.000 1.289 200 Y HN 0.208 nan 8.280 nan 0.000 0.534 201 G N 0.187 108.945 108.800 -0.070 0.000 2.695 201 G HA2 -0.084 3.888 3.960 0.020 0.000 0.219 201 G HA3 -0.084 3.888 3.960 0.020 0.000 0.219 201 G C 1.623 176.439 174.900 -0.139 0.000 1.295 201 G CA 1.063 46.114 45.100 -0.082 0.000 0.882 201 G HN 0.287 nan 8.290 nan 0.000 0.570 202 T N -2.109 112.317 114.554 -0.214 0.000 3.067 202 T HA 0.329 4.691 4.350 0.020 0.000 0.261 202 T C 1.933 176.456 174.700 -0.295 0.000 1.110 202 T CA 1.150 63.074 62.100 -0.293 0.000 1.113 202 T CB -0.000 68.585 68.868 -0.472 0.000 0.917 202 T HN 1.571 nan 8.240 nan 0.000 0.499 203 G N 1.139 109.763 108.800 -0.294 0.000 2.153 203 G HA2 -0.315 3.657 3.960 0.020 0.000 0.252 203 G HA3 -0.315 3.657 3.960 0.020 0.000 0.252 203 G C 0.904 175.651 174.900 -0.255 0.000 0.994 203 G CA 0.663 45.603 45.100 -0.268 0.000 0.698 203 G HN 1.349 nan 8.290 nan 0.000 0.521 204 V N -3.882 115.834 119.914 -0.330 0.000 3.217 204 V HA 0.523 4.655 4.120 0.020 0.000 0.264 204 V C 1.098 177.347 176.094 0.258 0.000 1.135 204 V CA 0.510 62.694 62.300 -0.192 0.000 1.142 204 V CB -0.535 30.892 31.823 -0.659 0.000 0.754 204 V HN 0.203 nan 8.190 nan 0.000 0.484 205 F N 1.171 120.965 119.950 -0.260 0.000 2.483 205 F HA 0.854 5.393 4.527 0.020 0.000 0.329 205 F C 0.825 175.932 175.800 -1.154 0.000 1.064 205 F CA -1.719 56.074 58.000 -0.345 0.000 0.986 205 F CB 1.329 40.214 39.000 -0.191 0.000 1.218 205 F HN 0.109 nan 8.300 nan 0.000 0.484 206 A N 3.697 125.508 122.820 -1.682 0.000 2.531 206 A HA 0.267 4.599 4.320 0.020 0.000 0.236 206 A C -1.721 175.295 177.584 -0.946 0.000 1.062 206 A CA -0.687 50.285 52.037 -1.776 0.000 0.760 206 A CB -0.535 17.396 19.000 -1.783 0.000 0.995 206 A HN 0.529 nan 8.150 nan 0.000 0.501 207 P HA 0.118 nan 4.420 nan 0.000 0.253 207 P C 0.670 177.685 177.300 -0.476 0.000 1.260 207 P CA 0.949 63.734 63.100 -0.526 0.000 0.800 207 P CB 0.010 31.561 31.700 -0.248 0.000 1.162 208 G N 0.777 109.190 108.800 -0.645 0.000 2.291 208 G HA2 -0.233 3.739 3.960 0.020 0.000 0.271 208 G HA3 -0.233 3.739 3.960 0.020 0.000 0.271 208 G C -0.250 174.618 174.900 -0.053 0.000 1.099 208 G CA -0.526 44.389 45.100 -0.308 0.000 0.919 208 G HN 0.356 nan 8.290 nan 0.000 0.496 209 R N -0.813 119.616 120.500 -0.118 0.000 2.598 209 R HA 0.844 5.196 4.340 0.020 0.000 0.279 209 R C 0.610 176.897 176.300 -0.021 0.000 0.984 209 R CA 0.082 56.191 56.100 0.014 0.000 0.999 209 R CB 1.610 31.968 30.300 0.097 0.000 1.114 209 R HN 0.961 nan 8.270 nan 0.000 0.493 210 c N -1.776 116.825 118.600 0.001 0.000 3.259 210 c HA 0.458 5.040 4.570 0.020 0.000 0.344 210 c C -0.285 173.793 174.090 -0.020 0.000 1.401 210 c CA -1.157 55.154 56.329 -0.031 0.000 1.219 210 c CB 1.227 43.691 42.510 -0.077 0.000 1.521 210 c HN 0.731 nan 8.230 nan 0.000 0.455 211 S N 3.395 119.073 115.700 -0.036 0.000 2.549 211 S HA 0.382 4.864 4.470 0.020 0.000 0.286 211 S C -2.211 172.368 174.600 -0.035 0.000 1.314 211 S CA 0.089 58.269 58.200 -0.034 0.000 1.062 211 S CB 0.168 63.339 63.200 -0.048 0.000 0.865 211 S HN 0.779 nan 8.310 nan 0.000 0.498 212 P HA 0.115 nan 4.420 nan 0.000 0.265 212 P C 0.958 178.235 177.300 -0.039 0.000 1.187 212 P CA 0.709 63.793 63.100 -0.027 0.000 0.766 212 P CB 0.274 31.962 31.700 -0.019 0.000 0.820 213 G N 1.325 110.099 108.800 -0.043 0.000 2.254 213 G HA2 -0.188 3.784 3.960 0.020 0.000 0.225 213 G HA3 -0.188 3.784 3.960 0.020 0.000 0.225 213 G C -0.037 174.828 174.900 -0.059 0.000 1.003 213 G CA -0.238 44.832 45.100 -0.049 0.000 0.622 213 G HN 0.463 nan 8.290 nan 0.000 0.507 214 L N 0.865 122.049 121.223 -0.065 0.000 2.416 214 L HA 0.558 4.909 4.340 0.020 0.000 0.262 214 L C 0.069 176.888 176.870 -0.084 0.000 1.093 214 L CA -0.694 54.099 54.840 -0.080 0.000 0.801 214 L CB 1.068 43.073 42.059 -0.090 0.000 1.191 214 L HN 0.126 nan 8.230 nan 0.000 0.459 215 D N 1.435 121.777 120.400 -0.096 0.000 2.494 215 D HA 0.307 4.959 4.640 0.020 0.000 0.217 215 D C -0.690 175.543 176.300 -0.112 0.000 1.153 215 D CA -0.298 53.643 54.000 -0.098 0.000 0.954 215 D CB 0.156 40.900 40.800 -0.094 0.000 1.034 215 D HN 0.582 nan 8.370 nan 0.000 0.518 216 c N 0.580 119.116 118.600 -0.107 0.000 3.236 216 c HA 0.863 5.445 4.570 0.020 0.000 0.312 216 c C 1.804 175.810 174.090 -0.141 0.000 1.374 216 c CA -0.226 56.039 56.329 -0.106 0.000 1.455 216 c CB 1.066 43.517 42.510 -0.100 0.000 1.834 216 c HN 0.374 nan 8.230 nan 0.000 0.460 217 A N -0.468 122.248 122.820 -0.172 0.000 2.070 217 A HA 0.120 4.452 4.320 0.020 0.000 0.220 217 A C 0.395 177.524 177.584 -0.759 0.000 1.159 217 A CA 1.343 53.094 52.037 -0.477 0.000 0.656 217 A CB -0.576 18.027 19.000 -0.662 0.000 0.800 217 A HN 0.960 nan 8.150 nan 0.000 0.453 218 Y N -0.933 119.297 120.300 -0.116 0.000 2.592 218 Y HA 0.290 4.852 4.550 0.020 0.000 0.354 218 Y C -2.360 173.507 175.900 -0.056 0.000 1.063 218 Y CA -2.136 55.922 58.100 -0.069 0.000 1.205 218 Y CB 1.341 39.771 38.460 -0.051 0.000 1.106 218 Y HN 0.126 nan 8.280 nan 0.000 0.649 219 P HA 0.029 nan 4.420 nan 0.000 0.246 219 P C 0.533 177.844 177.300 0.019 0.000 1.686 219 P CA 0.261 63.360 63.100 -0.002 0.000 0.867 219 P CB -0.355 31.322 31.700 -0.040 0.000 1.733 220 T N -4.401 110.188 114.554 0.059 0.000 3.252 220 T HA 0.431 4.793 4.350 0.020 0.000 0.286 220 T C 0.856 175.579 174.700 0.038 0.000 1.013 220 T CA -0.306 61.823 62.100 0.049 0.000 0.914 220 T CB 0.358 69.271 68.868 0.075 0.000 1.131 220 T HN 0.068 nan 8.240 nan 0.000 0.529 221 G N 1.033 109.854 108.800 0.034 0.000 3.019 221 G HA2 0.556 4.527 3.960 0.020 0.000 0.152 221 G HA3 0.556 4.527 3.960 0.020 0.000 0.152 221 G C -0.956 173.948 174.900 0.007 0.000 1.320 221 G CA -0.732 44.383 45.100 0.025 0.000 1.013 221 G HN 0.349 nan 8.290 nan 0.000 0.593 222 N N -0.909 117.794 118.700 0.005 0.000 2.629 222 N HA 0.167 4.919 4.740 0.020 0.000 0.277 222 N C 0.484 175.990 175.510 -0.007 0.000 1.188 222 N CA -0.362 52.684 53.050 -0.007 0.000 0.835 222 N CB 1.727 40.210 38.487 -0.007 0.000 1.420 222 N HN 0.125 nan 8.380 nan 0.000 0.542 223 S N 1.992 117.678 115.700 -0.024 0.000 2.474 223 S HA -0.042 4.440 4.470 0.020 0.000 0.235 223 S C 1.466 176.036 174.600 -0.050 0.000 0.997 223 S CA 0.462 58.637 58.200 -0.041 0.000 0.949 223 S CB 0.200 63.362 63.200 -0.065 0.000 0.766 223 S HN 0.470 nan 8.310 nan 0.000 0.517 224 L N 0.188 121.398 121.223 -0.022 0.000 2.567 224 L HA 0.277 4.629 4.340 0.020 0.000 0.225 224 L C 1.367 178.302 176.870 0.108 0.000 1.119 224 L CA 0.659 55.512 54.840 0.022 0.000 0.871 224 L CB 0.103 42.165 42.059 0.006 0.000 1.036 224 L HN 0.148 nan 8.230 nan 0.000 0.459 225 V N -2.570 117.384 119.914 0.066 0.000 3.103 225 V HA 0.060 4.192 4.120 0.020 0.000 0.229 225 V C 1.935 178.075 176.094 0.077 0.000 1.304 225 V CA 0.125 62.490 62.300 0.108 0.000 1.298 225 V CB 0.189 32.037 31.823 0.041 0.000 1.093 225 V HN 0.168 nan 8.190 nan 0.000 0.489 226 E N 0.970 121.172 120.200 0.004 0.000 2.085 226 E HA -0.208 4.154 4.350 0.020 0.000 0.194 226 E C -0.655 175.909 176.600 -0.061 0.000 0.994 226 E CA 1.911 58.269 56.400 -0.071 0.000 0.801 226 E CB -0.994 28.642 29.700 -0.108 0.000 0.743 226 E HN 0.516 nan 8.360 nan 0.000 0.453 227 P HA -0.161 nan 4.420 nan 0.000 0.217 227 P C 0.732 178.138 177.300 0.176 0.000 1.150 227 P CA 1.199 64.341 63.100 0.070 0.000 0.832 227 P CB -0.062 31.615 31.700 -0.039 0.000 0.787 228 Y N -0.999 119.439 120.300 0.230 0.000 2.314 228 Y HA -0.097 4.465 4.550 0.020 0.000 0.293 228 Y C 2.462 178.475 175.900 0.187 0.000 1.129 228 Y CA 1.252 59.479 58.100 0.211 0.000 1.201 228 Y CB -1.718 36.688 38.460 -0.090 0.000 0.999 228 Y HN -0.073 nan 8.280 nan 0.000 0.541 229 T N -0.057 114.648 114.554 0.251 0.000 2.708 229 T HA -0.205 4.157 4.350 0.020 0.000 0.266 229 T C 2.279 177.160 174.700 0.302 0.000 1.037 229 T CA 1.469 63.715 62.100 0.243 0.000 1.146 229 T CB -0.631 68.303 68.868 0.110 0.000 0.865 229 T HN 0.418 nan 8.240 nan 0.000 0.435 230 A N 1.375 124.305 122.820 0.184 0.000 1.902 230 A HA 0.105 4.437 4.320 0.020 0.000 0.217 230 A C 2.630 180.422 177.584 0.346 0.000 1.181 230 A CA 1.906 54.097 52.037 0.258 0.000 0.623 230 A CB -1.392 17.690 19.000 0.136 0.000 0.818 230 A HN 0.513 nan 8.150 nan 0.000 0.443 231 G N -1.441 107.588 108.800 0.381 0.000 2.418 231 G HA2 -0.300 3.672 3.960 0.020 0.000 0.217 231 G HA3 -0.300 3.672 3.960 0.020 0.000 0.217 231 G C 1.503 176.687 174.900 0.473 0.000 1.158 231 G CA 1.461 46.838 45.100 0.463 0.000 0.771 231 G HN 0.705 nan 8.290 nan 0.000 0.545 232 H N 0.937 120.225 119.070 0.363 0.000 2.321 232 H HA -0.019 4.549 4.556 0.020 0.000 0.300 232 H C 2.611 178.110 175.328 0.285 0.000 1.087 232 H CA 1.842 58.065 56.048 0.292 0.000 1.319 232 H CB -0.007 29.802 29.762 0.078 0.000 1.379 232 H HN 0.200 nan 8.280 nan 0.000 0.501 233 N N 0.140 119.089 118.700 0.414 0.000 2.166 233 N HA -0.125 4.627 4.740 0.020 0.000 0.186 233 N C 2.108 177.805 175.510 0.311 0.000 1.019 233 N CA 1.259 54.554 53.050 0.408 0.000 0.856 233 N CB -0.159 38.646 38.487 0.529 0.000 0.993 233 N HN 0.428 nan 8.380 nan 0.000 0.426 234 I N 1.002 121.669 120.570 0.163 0.000 2.208 234 I HA -0.254 3.928 4.170 0.020 0.000 0.245 234 I C 2.088 177.974 176.117 -0.385 0.000 1.097 234 I CA 0.900 61.957 61.300 -0.405 0.000 1.363 234 I CB -0.169 37.395 38.000 -0.726 0.000 1.051 234 I HN 0.068 nan 8.210 nan 0.000 0.413 235 L N 0.002 121.199 121.223 -0.044 0.000 2.056 235 L HA -0.220 4.132 4.340 0.020 0.000 0.207 235 L C 2.504 179.411 176.870 0.062 0.000 1.078 235 L CA 1.266 56.126 54.840 0.033 0.000 0.749 235 L CB -0.441 41.716 42.059 0.164 0.000 0.901 235 L HN 0.247 nan 8.230 nan 0.000 0.433 236 L N -0.593 120.681 121.223 0.085 0.000 2.046 236 L HA -0.209 4.143 4.340 0.020 0.000 0.208 236 L C 2.887 179.840 176.870 0.139 0.000 1.077 236 L CA 1.183 56.087 54.840 0.106 0.000 0.747 236 L CB -0.786 41.350 42.059 0.129 0.000 0.896 236 L HN 0.254 nan 8.230 nan 0.000 0.432 237 A N -0.312 122.601 122.820 0.154 0.000 1.908 237 A HA -0.314 4.018 4.320 0.020 0.000 0.218 237 A C 2.117 179.853 177.584 0.252 0.000 1.181 237 A CA 2.110 54.273 52.037 0.211 0.000 0.627 237 A CB -0.908 18.180 19.000 0.146 0.000 0.818 237 A HN 0.581 nan 8.150 nan 0.000 0.445 238 H N -0.093 119.033 119.070 0.093 0.000 2.321 238 H HA 0.015 4.583 4.556 0.020 0.000 0.300 238 H C 2.143 177.569 175.328 0.163 0.000 1.087 238 H CA 2.214 58.379 56.048 0.195 0.000 1.319 238 H CB -0.334 29.464 29.762 0.060 0.000 1.379 238 H HN 0.371 nan 8.280 nan 0.000 0.501 239 A N 0.312 123.174 122.820 0.071 0.000 1.908 239 A HA -0.225 4.107 4.320 0.020 0.000 0.218 239 A C 2.345 179.923 177.584 -0.009 0.000 1.181 239 A CA 2.011 54.043 52.037 -0.008 0.000 0.627 239 A CB -0.646 18.372 19.000 0.030 0.000 0.818 239 A HN 0.584 nan 8.150 nan 0.000 0.445 240 E N -0.153 120.088 120.200 0.070 0.000 2.106 240 E HA -0.008 4.354 4.350 0.020 0.000 0.192 240 E C 2.059 178.724 176.600 0.110 0.000 0.984 240 E CA 1.355 57.815 56.400 0.099 0.000 0.806 240 E CB -0.392 29.398 29.700 0.150 0.000 0.750 240 E HN 0.503 nan 8.360 nan 0.000 0.458 241 A N -0.258 122.648 122.820 0.144 0.000 1.930 241 A HA -0.089 4.243 4.320 0.020 0.000 0.217 241 A C 2.377 180.031 177.584 0.116 0.000 1.175 241 A CA 1.364 53.497 52.037 0.160 0.000 0.627 241 A CB -0.439 18.702 19.000 0.235 0.000 0.815 241 A HN 0.186 nan 8.150 nan 0.000 0.443 242 V N 0.287 120.177 119.914 -0.040 0.000 2.548 242 V HA -0.193 3.939 4.120 0.020 0.000 0.249 242 V C 2.253 178.349 176.094 0.003 0.000 1.055 242 V CA 2.233 64.497 62.300 -0.060 0.000 1.065 242 V CB -0.664 31.036 31.823 -0.205 0.000 0.681 242 V HN 0.652 nan 8.190 nan 0.000 0.462 243 D N 0.073 120.469 120.400 -0.006 0.000 2.117 243 D HA -0.172 4.480 4.640 0.020 0.000 0.198 243 D C 1.953 178.235 176.300 -0.030 0.000 0.982 243 D CA 1.156 55.143 54.000 -0.020 0.000 0.828 243 D CB -0.093 40.703 40.800 -0.007 0.000 0.967 243 D HN 0.284 nan 8.370 nan 0.000 0.464 244 L N -0.380 120.872 121.223 0.047 0.000 2.046 244 L HA -0.121 4.231 4.340 0.020 0.000 0.208 244 L C 2.053 178.973 176.870 0.083 0.000 1.077 244 L CA 1.628 56.529 54.840 0.100 0.000 0.747 244 L CB -1.104 41.103 42.059 0.247 0.000 0.896 244 L HN 0.153 nan 8.230 nan 0.000 0.432 245 Y N 0.662 120.888 120.300 -0.125 0.000 2.145 245 Y HA -0.253 4.308 4.550 0.018 0.000 0.286 245 Y C 2.382 178.138 175.900 -0.240 0.000 1.145 245 Y CA 2.302 60.170 58.100 -0.387 0.000 1.148 245 Y CB -0.566 37.494 38.460 -0.667 0.000 0.981 245 Y HN 0.404 nan 8.280 nan 0.000 0.507 246 N N -0.463 118.129 118.700 -0.180 0.000 2.223 246 N HA -0.166 4.586 4.740 0.020 0.000 0.185 246 N C 1.607 176.937 175.510 -0.301 0.000 1.016 246 N CA 1.184 54.096 53.050 -0.230 0.000 0.863 246 N CB -0.063 38.358 38.487 -0.109 0.000 0.983 246 N HN 0.391 nan 8.380 nan 0.000 0.429 247 K N -0.379 119.808 120.400 -0.355 0.000 2.098 247 K HA 0.021 4.353 4.320 0.020 0.000 0.203 247 K C 0.758 176.978 176.600 -0.632 0.000 1.051 247 K CA 0.822 56.796 56.287 -0.521 0.000 0.957 247 K CB 0.212 32.291 32.500 -0.701 0.000 0.738 247 K HN 0.315 nan 8.250 nan 0.000 0.447 248 H N -2.033 116.800 119.070 -0.396 0.000 2.923 248 H HA 0.167 4.737 4.556 0.023 0.000 0.268 248 H C 0.202 174.904 175.328 -1.043 0.000 1.148 248 H CA 0.198 55.832 56.048 -0.689 0.000 1.146 248 H CB 0.665 29.928 29.762 -0.833 0.000 1.607 248 H HN 0.201 nan 8.280 nan 0.000 0.566 249 Y N -0.033 120.002 120.300 -0.442 0.000 2.460 249 Y HA 0.176 4.735 4.550 0.015 0.000 0.276 249 Y C 1.104 176.514 175.900 -0.817 0.000 1.119 249 Y CA -0.512 57.230 58.100 -0.597 0.000 1.181 249 Y CB 0.811 38.824 38.460 -0.745 0.000 1.304 249 Y HN -0.197 nan 8.280 nan 0.000 0.536 250 K N 2.575 122.383 120.400 -0.986 0.000 2.436 250 K HA 0.197 4.528 4.320 0.020 0.000 0.275 250 K C -0.385 176.044 176.600 -0.284 0.000 0.999 250 K CA 0.206 56.052 56.287 -0.736 0.000 0.980 250 K CB 0.496 32.679 32.500 -0.527 0.000 0.919 250 K HN 0.154 nan 8.250 nan 0.000 0.484 251 R N 2.621 123.048 120.500 -0.123 0.000 2.750 251 R HA 0.048 4.400 4.340 0.020 0.000 0.281 251 R C 0.159 176.451 176.300 -0.014 0.000 0.972 251 R CA -0.741 55.328 56.100 -0.053 0.000 0.912 251 R CB 1.228 31.522 30.300 -0.011 0.000 1.187 251 R HN 0.796 nan 8.270 nan 0.000 0.464 252 D N 1.050 121.442 120.400 -0.013 0.000 2.276 252 D HA -0.231 4.421 4.640 0.020 0.000 0.200 252 D C 0.798 177.112 176.300 0.023 0.000 1.004 252 D CA 1.884 55.885 54.000 0.003 0.000 0.898 252 D CB 0.269 41.069 40.800 0.002 0.000 0.906 252 D HN 0.607 nan 8.370 nan 0.000 0.457 253 D N -1.089 119.329 120.400 0.030 0.000 2.424 253 D HA 0.003 4.655 4.640 0.020 0.000 0.220 253 D C -0.041 176.289 176.300 0.050 0.000 1.150 253 D CA -0.091 53.933 54.000 0.040 0.000 0.831 253 D CB -0.430 40.390 40.800 0.033 0.000 0.981 253 D HN 0.198 nan 8.370 nan 0.000 0.500 254 T N -2.188 112.412 114.554 0.078 0.000 2.940 254 T HA 0.762 5.124 4.350 0.020 0.000 0.288 254 T C -0.085 174.709 174.700 0.157 0.000 1.033 254 T CA -0.914 61.262 62.100 0.126 0.000 1.033 254 T CB 2.532 71.547 68.868 0.245 0.000 1.079 254 T HN -0.009 nan 8.240 nan 0.000 0.496 255 R N 0.610 121.185 120.500 0.125 0.000 2.725 255 R HA 0.761 5.113 4.340 0.020 0.000 0.277 255 R C -1.300 175.030 176.300 0.051 0.000 0.987 255 R CA -0.889 55.277 56.100 0.109 0.000 0.901 255 R CB 2.469 32.811 30.300 0.069 0.000 1.207 255 R HN 0.776 nan 8.270 nan 0.000 0.463 256 I N 0.461 121.063 120.570 0.052 0.000 2.769 256 I HA 0.783 4.965 4.170 0.020 0.000 0.298 256 I C -0.696 175.490 176.117 0.114 0.000 1.128 256 I CA -0.251 61.037 61.300 -0.019 0.000 1.031 256 I CB 2.267 40.105 38.000 -0.269 0.000 1.235 256 I HN 0.799 nan 8.210 nan 0.000 0.423 257 G N 5.903 114.782 108.800 0.132 0.000 2.510 257 G HA2 0.538 4.510 3.960 0.020 0.000 0.277 257 G HA3 0.538 4.510 3.960 0.020 0.000 0.277 257 G C -1.858 173.114 174.900 0.120 0.000 1.223 257 G CA -0.325 44.902 45.100 0.211 0.000 0.887 257 G HN 0.909 nan 8.290 nan 0.000 0.485 258 L N -3.267 117.902 121.223 -0.091 0.000 2.600 258 L HA 1.000 5.352 4.340 0.020 0.000 0.257 258 L C -0.675 175.856 176.870 -0.565 0.000 1.048 258 L CA -1.275 53.392 54.840 -0.288 0.000 0.869 258 L CB 1.744 43.573 42.059 -0.383 0.000 1.482 258 L HN 1.330 nan 8.230 nan 0.000 0.408 259 A N 0.772 123.229 122.820 -0.604 0.000 2.355 259 A HA 0.878 5.210 4.320 0.020 0.000 0.317 259 A C -1.480 175.712 177.584 -0.653 0.000 1.094 259 A CA -0.365 51.329 52.037 -0.571 0.000 0.764 259 A CB 1.019 19.828 19.000 -0.317 0.000 1.230 259 A HN 0.533 nan 8.150 nan 0.000 0.448 260 F N 1.856 121.762 119.950 -0.075 0.000 2.469 260 F HA 0.343 4.883 4.527 0.021 0.000 0.332 260 F C 0.390 176.190 175.800 0.000 0.000 1.103 260 F CA -0.915 57.048 58.000 -0.061 0.000 0.979 260 F CB 1.647 40.641 39.000 -0.010 0.000 1.137 260 F HN 0.641 nan 8.300 nan 0.000 0.463 261 D N 1.737 122.233 120.400 0.160 0.000 2.304 261 D HA 0.392 5.044 4.640 0.020 0.000 0.250 261 D C -0.822 175.604 176.300 0.210 0.000 1.107 261 D CA -0.269 53.820 54.000 0.149 0.000 0.885 261 D CB 2.477 43.307 40.800 0.049 0.000 1.192 261 D HN 0.478 nan 8.370 nan 0.000 0.436 262 V N 1.991 122.060 119.914 0.258 0.000 2.891 262 V HA 0.357 4.489 4.120 0.020 0.000 0.304 262 V C -1.479 174.777 176.094 0.270 0.000 1.171 262 V CA -0.815 61.655 62.300 0.283 0.000 0.943 262 V CB 2.076 34.128 31.823 0.382 0.000 1.037 262 V HN 0.631 nan 8.190 nan 0.000 0.427 263 M N 5.142 124.844 119.600 0.170 0.000 2.268 263 M HA 0.564 5.056 4.480 0.020 0.000 0.344 263 M C 0.751 177.073 176.300 0.036 0.000 1.106 263 M CA -0.234 55.125 55.300 0.098 0.000 1.010 263 M CB 1.710 34.340 32.600 0.050 0.000 1.649 263 M HN 0.856 nan 8.290 nan 0.000 0.443 264 G N 2.832 111.765 108.800 0.222 0.000 2.544 264 G HA2 0.358 4.330 3.960 0.020 0.000 0.242 264 G HA3 0.358 4.330 3.960 0.020 0.000 0.242 264 G C -0.374 174.304 174.900 -0.370 0.000 1.247 264 G CA -0.583 44.559 45.100 0.070 0.000 0.840 264 G HN 0.578 nan 8.290 nan 0.000 0.578 265 R N 0.275 120.284 120.500 -0.819 0.000 2.534 265 R HA 0.532 4.884 4.340 0.020 0.000 0.301 265 R C -1.161 175.048 176.300 -0.153 0.000 0.961 265 R CA -0.722 55.011 56.100 -0.611 0.000 0.871 265 R CB 1.923 31.577 30.300 -1.076 0.000 1.170 265 R HN 0.292 nan 8.270 nan 0.000 0.446 266 V N 4.039 123.898 119.914 -0.091 0.000 2.709 266 V HA 0.366 4.498 4.120 0.020 0.000 0.308 266 V C -2.308 173.902 176.094 0.193 0.000 1.062 266 V CA -2.377 59.965 62.300 0.071 0.000 0.901 266 V CB 2.533 34.311 31.823 -0.075 0.000 1.003 266 V HN 0.534 nan 8.190 nan 0.000 0.425 267 P HA 0.013 nan 4.420 nan 0.000 0.264 267 P C 0.018 177.501 177.300 0.305 0.000 1.193 267 P CA 0.352 63.593 63.100 0.235 0.000 0.763 267 P CB 0.327 32.139 31.700 0.186 0.000 0.810 268 Y N 4.872 125.263 120.300 0.151 0.000 2.070 268 Y HA -0.109 4.453 4.550 0.020 0.000 0.280 268 Y C 1.424 177.282 175.900 -0.071 0.000 1.148 268 Y CA 2.459 60.584 58.100 0.042 0.000 1.125 268 Y CB -0.607 37.845 38.460 -0.013 0.000 0.975 268 Y HN 0.419 nan 8.280 nan 0.000 0.492 269 G N -2.256 106.558 108.800 0.024 0.000 3.075 269 G HA2 0.323 4.295 3.960 0.020 0.000 0.253 269 G HA3 0.323 4.295 3.960 0.020 0.000 0.253 269 G C 0.409 175.309 174.900 -0.000 0.000 1.353 269 G CA 0.065 45.120 45.100 -0.076 0.000 1.051 269 G HN 0.222 nan 8.290 nan 0.000 0.553 270 T N -2.438 112.114 114.554 -0.003 0.000 3.067 270 T HA 0.156 4.518 4.350 0.020 0.000 0.257 270 T C 1.509 176.236 174.700 0.046 0.000 1.105 270 T CA 0.817 62.934 62.100 0.028 0.000 1.104 270 T CB -0.095 68.785 68.868 0.021 0.000 0.925 270 T HN 0.556 nan 8.240 nan 0.000 0.498 271 S N 1.373 117.078 115.700 0.010 0.000 2.563 271 S HA 0.136 4.618 4.470 0.020 0.000 0.284 271 S C 1.025 175.606 174.600 -0.033 0.000 1.331 271 S CA -0.590 57.582 58.200 -0.047 0.000 1.047 271 S CB -0.113 62.991 63.200 -0.160 0.000 0.859 271 S HN 0.469 nan 8.310 nan 0.000 0.514 272 F N 3.691 123.668 119.950 0.045 0.000 2.365 272 F HA 0.059 4.598 4.527 0.020 0.000 0.300 272 F C 1.417 177.249 175.800 0.054 0.000 1.090 272 F CA 0.683 58.712 58.000 0.048 0.000 1.408 272 F CB -0.659 38.363 39.000 0.036 0.000 1.060 272 F HN 0.476 nan 8.300 nan 0.000 0.534 273 L N 0.596 121.401 121.223 -0.697 0.000 2.042 273 L HA -0.191 4.161 4.340 0.020 0.000 0.210 273 L C 1.997 178.804 176.870 -0.106 0.000 1.076 273 L CA 1.504 56.084 54.840 -0.434 0.000 0.749 273 L CB -0.785 40.977 42.059 -0.495 0.000 0.893 273 L HN 0.103 nan 8.230 nan 0.000 0.432 274 D N -0.385 119.984 120.400 -0.053 0.000 2.269 274 D HA -0.139 4.513 4.640 0.020 0.000 0.208 274 D C 2.072 178.434 176.300 0.102 0.000 0.963 274 D CA 0.758 54.786 54.000 0.047 0.000 0.864 274 D CB 0.092 40.949 40.800 0.096 0.000 0.936 274 D HN 0.081 nan 8.370 nan 0.000 0.505 275 K N 1.010 121.482 120.400 0.119 0.000 2.097 275 K HA -0.065 4.267 4.320 0.020 0.000 0.205 275 K C 1.934 178.636 176.600 0.171 0.000 1.050 275 K CA 1.101 57.487 56.287 0.165 0.000 0.938 275 K CB -0.028 32.581 32.500 0.182 0.000 0.718 275 K HN 0.067 nan 8.250 nan 0.000 0.442 276 Q N -0.607 119.287 119.800 0.156 0.000 2.079 276 Q HA -0.051 4.301 4.340 0.020 0.000 0.200 276 Q C 2.085 178.164 176.000 0.131 0.000 0.974 276 Q CA 1.456 57.350 55.803 0.151 0.000 0.840 276 Q CB -0.212 28.618 28.738 0.153 0.000 0.898 276 Q HN 0.420 nan 8.270 nan 0.000 0.430 277 A N 1.339 124.219 122.820 0.099 0.000 1.902 277 A HA -0.266 4.066 4.320 0.020 0.000 0.217 277 A C 1.988 179.633 177.584 0.101 0.000 1.181 277 A CA 1.618 53.704 52.037 0.083 0.000 0.623 277 A CB -0.592 18.436 19.000 0.047 0.000 0.818 277 A HN 0.425 nan 8.150 nan 0.000 0.443 278 E N 0.123 120.399 120.200 0.126 0.000 2.058 278 E HA -0.261 4.101 4.350 0.020 0.000 0.194 278 E C 1.887 178.638 176.600 0.252 0.000 0.997 278 E CA 1.674 58.156 56.400 0.137 0.000 0.801 278 E CB -0.204 29.620 29.700 0.208 0.000 0.746 278 E HN 0.772 nan 8.360 nan 0.000 0.450 279 E N 0.091 120.472 120.200 0.302 0.000 2.077 279 E HA -0.186 4.176 4.350 0.020 0.000 0.193 279 E C 2.342 179.115 176.600 0.289 0.000 0.989 279 E CA 0.971 57.580 56.400 0.348 0.000 0.800 279 E CB -0.143 29.695 29.700 0.231 0.000 0.746 279 E HN 0.230 nan 8.360 nan 0.000 0.452 280 R N 0.525 121.145 120.500 0.200 0.000 2.115 280 R HA -0.036 4.316 4.340 0.020 0.000 0.230 280 R C 2.473 178.865 176.300 0.154 0.000 1.111 280 R CA 1.077 57.276 56.100 0.164 0.000 0.976 280 R CB -0.091 30.288 30.300 0.131 0.000 0.870 280 R HN 0.031 nan 8.270 nan 0.000 0.445 281 S N 0.036 115.811 115.700 0.125 0.000 2.357 281 S HA -0.115 4.367 4.470 0.020 0.000 0.221 281 S C 1.469 176.134 174.600 0.108 0.000 1.031 281 S CA 0.899 59.131 58.200 0.053 0.000 0.982 281 S CB -0.235 62.930 63.200 -0.059 0.000 0.853 281 S HN 0.417 nan 8.310 nan 0.000 0.458 282 W N 2.229 123.606 121.300 0.129 0.000 2.335 282 W HA -0.126 4.546 4.660 0.019 0.000 0.311 282 W C 2.085 178.690 176.519 0.143 0.000 1.213 282 W CA 0.764 58.196 57.345 0.144 0.000 1.274 282 W CB -0.461 29.092 29.460 0.154 0.000 1.148 282 W HN 0.223 nan 8.180 nan 0.000 0.498 283 D N 0.028 120.655 120.400 0.379 0.000 2.104 283 D HA -0.214 4.438 4.640 0.020 0.000 0.194 283 D C 2.005 178.434 176.300 0.216 0.000 0.994 283 D CA 1.472 55.633 54.000 0.268 0.000 0.830 283 D CB -0.649 40.279 40.800 0.212 0.000 0.959 283 D HN 0.143 nan 8.370 nan 0.000 0.452 284 I N 0.031 120.705 120.570 0.173 0.000 2.617 284 I HA -0.153 4.029 4.170 0.020 0.000 0.256 284 I C 1.888 178.178 176.117 0.289 0.000 1.167 284 I CA 0.697 62.076 61.300 0.131 0.000 1.469 284 I CB 0.113 38.141 38.000 0.045 0.000 1.098 284 I HN -0.001 nan 8.210 nan 0.000 0.436 285 N N 0.013 118.875 118.700 0.269 0.000 2.240 285 N HA -0.134 4.618 4.740 0.020 0.000 0.187 285 N C 1.867 177.564 175.510 0.312 0.000 1.042 285 N CA 0.719 53.941 53.050 0.287 0.000 0.861 285 N CB 0.167 38.762 38.487 0.181 0.000 1.026 285 N HN 0.185 nan 8.380 nan 0.000 0.441 286 L N 0.719 122.110 121.223 0.279 0.000 2.130 286 L HA 0.355 4.707 4.340 0.020 0.000 0.200 286 L C 2.228 179.100 176.870 0.004 0.000 1.075 286 L CA 1.553 56.477 54.840 0.140 0.000 0.768 286 L CB -1.012 41.169 42.059 0.203 0.000 0.933 286 L HN 0.202 nan 8.230 nan 0.000 0.451 287 G N -0.623 108.246 108.800 0.116 0.000 2.469 287 G HA2 -0.364 3.608 3.960 0.020 0.000 0.219 287 G HA3 -0.364 3.608 3.960 0.020 0.000 0.219 287 G C 1.366 176.354 174.900 0.146 0.000 1.150 287 G CA 0.861 46.011 45.100 0.084 0.000 0.763 287 G HN 0.578 nan 8.290 nan 0.000 0.561 288 W N 1.121 122.417 121.300 -0.007 0.000 2.275 288 W HA -0.161 4.512 4.660 0.021 0.000 0.321 288 W C 1.860 178.228 176.519 -0.252 0.000 1.269 288 W CA 1.630 58.912 57.345 -0.105 0.000 1.274 288 W CB -0.818 28.539 29.460 -0.173 0.000 1.141 288 W HN 0.253 nan 8.180 nan 0.000 0.493 289 F N -1.631 118.408 119.950 0.147 0.000 2.694 289 F HA 0.064 4.603 4.527 0.020 0.000 0.292 289 F C 1.933 177.632 175.800 -0.168 0.000 1.121 289 F CA 0.487 58.497 58.000 0.016 0.000 1.352 289 F CB -1.111 37.920 39.000 0.051 0.000 1.107 289 F HN -0.198 nan 8.300 nan 0.000 0.597 290 L N 0.527 121.481 121.223 -0.448 0.000 2.044 290 L HA -0.035 4.317 4.340 0.020 0.000 0.205 290 L C 2.155 178.831 176.870 -0.322 0.000 1.075 290 L CA 1.938 56.365 54.840 -0.688 0.000 0.747 290 L CB -0.753 40.661 42.059 -1.076 0.000 0.903 290 L HN 0.115 nan 8.230 nan 0.000 0.435 291 E N -0.535 119.544 120.200 -0.203 0.000 2.118 291 E HA -0.188 4.174 4.350 0.020 0.000 0.195 291 E C -0.632 175.963 176.600 -0.009 0.000 0.992 291 E CA 1.491 57.878 56.400 -0.023 0.000 0.804 291 E CB -0.658 29.111 29.700 0.115 0.000 0.741 291 E HN 0.428 nan 8.360 nan 0.000 0.458 292 P HA -0.149 nan 4.420 nan 0.000 0.217 292 P C 1.428 178.669 177.300 -0.098 0.000 1.150 292 P CA 1.504 64.500 63.100 -0.172 0.000 0.832 292 P CB -0.027 31.503 31.700 -0.283 0.000 0.787 293 V N -4.181 115.735 119.914 0.004 0.000 3.217 293 V HA -0.041 4.091 4.120 0.020 0.000 0.264 293 V C 1.765 178.040 176.094 0.301 0.000 1.135 293 V CA 1.216 63.607 62.300 0.151 0.000 1.142 293 V CB -1.144 30.790 31.823 0.184 0.000 0.754 293 V HN -0.078 nan 8.190 nan 0.000 0.484 294 V N 1.629 121.656 119.914 0.187 0.000 2.492 294 V HA 0.087 4.218 4.120 0.020 0.000 0.241 294 V C 2.608 178.810 176.094 0.181 0.000 1.041 294 V CA 1.983 64.448 62.300 0.275 0.000 1.057 294 V CB -0.181 31.770 31.823 0.214 0.000 0.711 294 V HN 0.739 nan 8.190 nan 0.000 0.468 295 R N -0.160 120.407 120.500 0.111 0.000 2.487 295 R HA 0.414 4.766 4.340 0.020 0.000 0.272 295 R C 1.304 177.613 176.300 0.016 0.000 0.928 295 R CA 0.875 57.020 56.100 0.076 0.000 1.077 295 R CB 0.837 31.196 30.300 0.099 0.000 1.265 295 R HN 0.403 nan 8.270 nan 0.000 0.537 296 G N 0.587 109.356 108.800 -0.052 0.000 2.159 296 G HA2 -0.221 3.751 3.960 0.020 0.000 0.227 296 G HA3 -0.221 3.751 3.960 0.020 0.000 0.227 296 G C -0.600 174.169 174.900 -0.218 0.000 0.986 296 G CA 0.235 45.239 45.100 -0.161 0.000 0.651 296 G HN 0.501 nan 8.290 nan 0.000 0.523 297 D N -1.754 118.571 120.400 -0.125 0.000 2.622 297 D HA 0.523 5.175 4.640 0.020 0.000 0.255 297 D C -0.291 175.999 176.300 -0.016 0.000 1.246 297 D CA -0.641 53.343 54.000 -0.027 0.000 0.795 297 D CB 0.585 41.457 40.800 0.121 0.000 1.369 297 D HN -0.045 nan 8.370 nan 0.000 0.425 298 Y N 0.293 120.721 120.300 0.213 0.000 2.330 298 Y HA 0.308 4.870 4.550 0.020 0.000 0.341 298 Y C -1.439 174.509 175.900 0.080 0.000 1.278 298 Y CA -1.202 56.965 58.100 0.112 0.000 1.453 298 Y CB -0.302 38.157 38.460 -0.000 0.000 1.342 298 Y HN 0.103 nan 8.280 nan 0.000 0.590 299 P HA -0.062 nan 4.420 nan 0.000 0.269 299 P C 0.412 177.824 177.300 0.186 0.000 1.209 299 P CA 0.183 63.414 63.100 0.217 0.000 0.776 299 P CB 0.357 32.173 31.700 0.195 0.000 0.876 300 F N 3.053 123.050 119.950 0.078 0.000 2.126 300 F HA -0.274 4.264 4.527 0.020 0.000 0.299 300 F C 2.280 178.091 175.800 0.017 0.000 1.096 300 F CA 2.495 60.525 58.000 0.049 0.000 1.255 300 F CB -0.589 38.440 39.000 0.048 0.000 0.997 300 F HN 0.330 nan 8.300 nan 0.000 0.479 301 S N 0.353 116.202 115.700 0.247 0.000 2.383 301 S HA -0.299 4.183 4.470 0.020 0.000 0.229 301 S C 2.044 176.609 174.600 -0.058 0.000 1.030 301 S CA 1.645 59.918 58.200 0.123 0.000 1.002 301 S CB -0.822 62.472 63.200 0.156 0.000 0.829 301 S HN 0.549 nan 8.310 nan 0.000 0.467 302 M N 0.904 120.447 119.600 -0.095 0.000 2.099 302 M HA 0.016 4.508 4.480 0.020 0.000 0.262 302 M C 2.787 178.874 176.300 -0.354 0.000 1.067 302 M CA 1.325 56.480 55.300 -0.241 0.000 1.124 302 M CB -0.377 32.036 32.600 -0.312 0.000 1.353 302 M HN 0.279 nan 8.290 nan 0.000 0.410 303 R N 0.169 120.461 120.500 -0.347 0.000 2.120 303 R HA -0.115 4.237 4.340 0.020 0.000 0.234 303 R C 2.432 178.496 176.300 -0.392 0.000 1.123 303 R CA 1.901 57.755 56.100 -0.411 0.000 0.975 303 R CB -0.516 29.562 30.300 -0.368 0.000 0.866 303 R HN 0.485 nan 8.270 nan 0.000 0.446 304 S N -0.019 115.424 115.700 -0.429 0.000 2.461 304 S HA 0.000 4.482 4.470 0.020 0.000 0.228 304 S C 1.926 176.404 174.600 -0.204 0.000 1.005 304 S CA 0.531 58.527 58.200 -0.341 0.000 0.942 304 S CB -0.043 62.944 63.200 -0.355 0.000 0.776 304 S HN 0.196 nan 8.310 nan 0.000 0.514 305 L N 0.351 121.460 121.223 -0.190 0.000 2.286 305 L HA 0.411 4.763 4.340 0.020 0.000 0.203 305 L C 2.905 179.693 176.870 -0.137 0.000 1.068 305 L CA 0.801 55.573 54.840 -0.112 0.000 0.811 305 L CB -0.421 41.621 42.059 -0.028 0.000 0.989 305 L HN 0.403 nan 8.230 nan 0.000 0.467 306 A N -0.953 121.702 122.820 -0.275 0.000 2.072 306 A HA 0.027 4.359 4.320 0.020 0.000 0.216 306 A C 1.251 178.633 177.584 -0.337 0.000 1.156 306 A CA 0.039 51.846 52.037 -0.382 0.000 0.701 306 A CB -0.022 18.500 19.000 -0.797 0.000 0.816 306 A HN 0.278 nan 8.150 nan 0.000 0.458 307 R N -0.259 120.061 120.500 -0.300 0.000 3.772 307 R HA -0.248 4.103 4.340 0.020 0.000 0.480 307 R C 1.470 177.642 176.300 -0.212 0.000 0.241 307 R CA 1.806 57.781 56.100 -0.209 0.000 1.508 307 R CB -1.539 28.688 30.300 -0.120 0.000 0.956 307 R HN 0.735 nan 8.270 nan 0.000 0.583 308 E N 2.738 122.875 120.200 -0.105 0.000 2.267 308 E HA -0.173 4.189 4.350 0.020 0.000 0.197 308 E C 1.647 178.157 176.600 -0.150 0.000 0.998 308 E CA 1.667 58.031 56.400 -0.060 0.000 0.830 308 E CB -0.289 29.398 29.700 -0.022 0.000 0.751 308 E HN 0.515 nan 8.360 nan 0.000 0.491 309 R N -0.018 120.346 120.500 -0.227 0.000 2.235 309 R HA 0.072 4.424 4.340 0.020 0.000 0.213 309 R C 0.466 176.504 176.300 -0.436 0.000 1.059 309 R CA 0.181 56.132 56.100 -0.247 0.000 0.997 309 R CB -0.122 30.059 30.300 -0.198 0.000 0.884 309 R HN 0.092 nan 8.270 nan 0.000 0.462 310 L N 2.031 122.876 121.223 -0.629 0.000 2.262 310 L HA 0.384 4.736 4.340 0.020 0.000 0.288 310 L C -2.538 173.930 176.870 -0.669 0.000 1.035 310 L CA -2.715 51.638 54.840 -0.812 0.000 0.820 310 L CB 1.157 42.584 42.059 -1.054 0.000 1.204 310 L HN -0.226 nan 8.230 nan 0.000 0.424 311 P HA 0.110 nan 4.420 nan 0.000 0.268 311 P C -1.179 175.714 177.300 -0.678 0.000 1.208 311 P CA 0.271 62.969 63.100 -0.671 0.000 0.777 311 P CB 0.306 31.289 31.700 -1.194 0.000 0.875 312 F N 0.756 120.499 119.950 -0.344 0.000 2.397 312 F HA 0.413 4.952 4.527 0.020 0.000 0.331 312 F C 0.535 176.274 175.800 -0.102 0.000 1.090 312 F CA -0.087 57.821 58.000 -0.154 0.000 1.065 312 F CB 0.411 39.376 39.000 -0.058 0.000 1.184 312 F HN 0.158 nan 8.300 nan 0.000 0.499 313 F N 1.753 121.901 119.950 0.330 0.000 2.375 313 F HA 0.377 4.916 4.527 0.019 0.000 0.333 313 F C 0.519 176.417 175.800 0.164 0.000 1.104 313 F CA -0.841 57.287 58.000 0.212 0.000 1.149 313 F CB 0.762 39.801 39.000 0.066 0.000 1.190 313 F HN 0.294 nan 8.300 nan 0.000 0.533 314 K N 1.693 122.292 120.400 0.331 0.000 2.168 314 K HA 0.050 4.382 4.320 0.020 0.000 0.258 314 K C 0.669 177.369 176.600 0.166 0.000 1.010 314 K CA -0.500 55.907 56.287 0.200 0.000 0.929 314 K CB 0.570 33.163 32.500 0.154 0.000 0.998 314 K HN 0.552 nan 8.250 nan 0.000 0.479 315 D N 1.985 122.454 120.400 0.115 0.000 2.133 315 D HA -0.191 4.461 4.640 0.020 0.000 0.195 315 D C 1.500 177.836 176.300 0.060 0.000 0.997 315 D CA 1.462 55.511 54.000 0.083 0.000 0.840 315 D CB 0.199 41.035 40.800 0.061 0.000 0.947 315 D HN 0.581 nan 8.370 nan 0.000 0.452 316 E N 1.104 121.340 120.200 0.059 0.000 2.268 316 E HA -0.168 4.194 4.350 0.020 0.000 0.195 316 E C 1.771 178.391 176.600 0.033 0.000 0.995 316 E CA 0.638 57.062 56.400 0.041 0.000 0.836 316 E CB -0.515 29.212 29.700 0.044 0.000 0.763 316 E HN 0.469 nan 8.360 nan 0.000 0.491 317 Q N 0.960 120.792 119.800 0.053 0.000 2.089 317 Q HA 0.021 4.373 4.340 0.020 0.000 0.195 317 Q C 2.083 178.023 176.000 -0.100 0.000 0.963 317 Q CA 0.968 56.781 55.803 0.018 0.000 0.834 317 Q CB -0.074 28.741 28.738 0.129 0.000 0.906 317 Q HN 0.234 nan 8.270 nan 0.000 0.452 318 K N 0.757 121.110 120.400 -0.078 0.000 2.152 318 K HA -0.213 4.119 4.320 0.020 0.000 0.206 318 K C 1.968 178.516 176.600 -0.086 0.000 1.048 318 K CA 1.374 57.576 56.287 -0.141 0.000 0.933 318 K CB 0.008 32.493 32.500 -0.024 0.000 0.721 318 K HN 0.063 nan 8.250 nan 0.000 0.447 319 E N 1.739 121.917 120.200 -0.037 0.000 2.072 319 E HA -0.134 4.228 4.350 0.020 0.000 0.191 319 E C 1.438 178.020 176.600 -0.030 0.000 0.985 319 E CA 1.553 57.940 56.400 -0.022 0.000 0.801 319 E CB 0.132 29.830 29.700 -0.004 0.000 0.750 319 E HN 0.142 nan 8.360 nan 0.000 0.452 320 K N -0.256 120.123 120.400 -0.034 0.000 2.155 320 K HA 0.018 4.350 4.320 0.020 0.000 0.203 320 K C 2.183 178.765 176.600 -0.029 0.000 1.052 320 K CA 0.898 57.169 56.287 -0.027 0.000 0.948 320 K CB -0.037 32.454 32.500 -0.015 0.000 0.728 320 K HN 0.182 nan 8.250 nan 0.000 0.448 321 L N 0.962 122.140 121.223 -0.074 0.000 2.072 321 L HA -0.024 4.328 4.340 0.020 0.000 0.205 321 L C 0.967 177.839 176.870 0.003 0.000 1.079 321 L CA -0.002 54.797 54.840 -0.069 0.000 0.752 321 L CB -0.297 41.589 42.059 -0.288 0.000 0.906 321 L HN 0.056 nan 8.230 nan 0.000 0.436 322 A N 0.374 123.179 122.820 -0.025 0.000 2.515 322 A HA 0.360 4.692 4.320 0.020 0.000 0.263 322 A C 1.265 178.862 177.584 0.021 0.000 1.096 322 A CA 0.605 52.654 52.037 0.020 0.000 0.769 322 A CB -0.642 18.360 19.000 0.003 0.000 1.040 322 A HN 0.632 nan 8.150 nan 0.000 0.505 323 G N 2.065 110.894 108.800 0.048 0.000 2.147 323 G HA2 -0.202 3.770 3.960 0.020 0.000 0.244 323 G HA3 -0.202 3.770 3.960 0.020 0.000 0.244 323 G C 0.555 175.340 174.900 -0.192 0.000 1.005 323 G CA 0.669 45.673 45.100 -0.160 0.000 0.713 323 G HN 2.134 nan 8.290 nan 0.000 0.515 324 S N -0.149 115.603 115.700 0.086 0.000 3.811 324 S HA 0.599 5.081 4.470 0.020 0.000 0.205 324 S C 0.029 174.848 174.600 0.366 0.000 1.445 324 S CA 0.298 58.603 58.200 0.174 0.000 1.097 324 S CB -0.740 62.606 63.200 0.243 0.000 1.350 324 S HN 1.877 nan 8.310 nan 0.000 0.471 325 Y N -2.575 117.819 120.300 0.156 0.000 2.638 325 Y HA 0.500 5.062 4.550 0.019 0.000 0.334 325 Y C -0.467 175.506 175.900 0.123 0.000 1.182 325 Y CA -1.377 56.818 58.100 0.157 0.000 1.102 325 Y CB 0.017 38.585 38.460 0.179 0.000 1.343 325 Y HN 0.034 nan 8.280 nan 0.000 0.463 326 N N 1.453 120.299 118.700 0.243 0.000 2.273 326 N HA 0.323 5.075 4.740 0.020 0.000 0.192 326 N C -0.643 175.046 175.510 0.299 0.000 1.132 326 N CA 0.398 53.553 53.050 0.175 0.000 0.887 326 N CB 0.825 39.394 38.487 0.137 0.000 1.048 326 N HN 0.696 nan 8.380 nan 0.000 0.490 327 M N -1.097 118.739 119.600 0.393 0.000 2.682 327 M HA 0.506 4.998 4.480 0.020 0.000 0.272 327 M C -2.278 174.187 176.300 0.275 0.000 1.232 327 M CA -0.971 54.543 55.300 0.356 0.000 0.849 327 M CB 1.932 34.748 32.600 0.360 0.000 1.695 327 M HN -0.322 nan 8.290 nan 0.000 0.481 328 L N 0.994 122.341 121.223 0.207 0.000 2.422 328 L HA 0.901 5.253 4.340 0.020 0.000 0.264 328 L C -0.185 176.752 176.870 0.113 0.000 0.984 328 L CA -0.029 54.855 54.840 0.074 0.000 0.819 328 L CB 2.242 44.321 42.059 0.032 0.000 1.330 328 L HN 0.979 nan 8.230 nan 0.000 0.410 329 G N 2.398 111.188 108.800 -0.017 0.000 2.389 329 G HA2 0.616 4.588 3.960 0.020 0.000 0.328 329 G HA3 0.616 4.588 3.960 0.020 0.000 0.328 329 G C -1.591 173.336 174.900 0.045 0.000 1.133 329 G CA -0.273 44.834 45.100 0.012 0.000 0.891 329 G HN 0.315 nan 8.290 nan 0.000 0.485 330 L N 1.909 123.200 121.223 0.113 0.000 2.376 330 L HA 0.409 4.761 4.340 0.020 0.000 0.275 330 L C -0.878 176.082 176.870 0.150 0.000 0.987 330 L CA -1.251 53.700 54.840 0.184 0.000 0.828 330 L CB 1.760 43.956 42.059 0.228 0.000 1.249 330 L HN 0.396 nan 8.230 nan 0.000 0.409 331 N N 3.969 122.757 118.700 0.146 0.000 2.527 331 N HA 0.196 4.948 4.740 0.020 0.000 0.236 331 N C -1.219 174.408 175.510 0.195 0.000 0.999 331 N CA -0.184 52.923 53.050 0.095 0.000 0.935 331 N CB 0.905 39.433 38.487 0.070 0.000 1.132 331 N HN 0.434 nan 8.380 nan 0.000 0.511 332 Y N 1.810 122.109 120.300 -0.001 0.000 2.377 332 Y HA 0.328 4.890 4.550 0.019 0.000 0.339 332 Y C -0.349 175.519 175.900 -0.053 0.000 1.011 332 Y CA -0.366 57.806 58.100 0.120 0.000 1.093 332 Y CB 0.900 39.481 38.460 0.201 0.000 1.201 332 Y HN 0.424 nan 8.280 nan 0.000 0.455 333 Y N 1.447 121.508 120.300 -0.399 0.000 2.820 333 Y HA 0.255 4.816 4.550 0.019 0.000 0.261 333 Y C 0.836 176.617 175.900 -0.199 0.000 1.123 333 Y CA 0.482 58.523 58.100 -0.098 0.000 1.217 333 Y CB 0.937 39.445 38.460 0.080 0.000 1.432 333 Y HN 0.591 nan 8.280 nan 0.000 0.461 334 T N -1.395 113.017 114.554 -0.238 0.000 2.645 334 T HA 0.709 5.071 4.350 0.020 0.000 0.300 334 T C -1.266 173.454 174.700 0.033 0.000 1.210 334 T CA -0.392 61.735 62.100 0.045 0.000 1.034 334 T CB 1.293 70.309 68.868 0.247 0.000 1.537 334 T HN -0.034 nan 8.240 nan 0.000 0.492 335 S N -0.104 115.694 115.700 0.164 0.000 2.651 335 S HA 0.882 5.364 4.470 0.020 0.000 0.279 335 S C -1.450 173.070 174.600 -0.134 0.000 1.148 335 S CA -0.956 57.276 58.200 0.053 0.000 0.837 335 S CB 1.718 65.001 63.200 0.138 0.000 1.138 335 S HN 0.644 nan 8.310 nan 0.000 0.478 336 R N -0.017 120.340 120.500 -0.239 0.000 2.799 336 R HA 0.501 4.853 4.340 0.020 0.000 0.270 336 R C -1.794 174.305 176.300 -0.336 0.000 1.010 336 R CA -0.652 55.295 56.100 -0.256 0.000 0.916 336 R CB 0.742 30.990 30.300 -0.088 0.000 1.228 336 R HN 0.543 nan 8.270 nan 0.000 0.469 337 F N 0.340 120.259 119.950 -0.052 0.000 2.404 337 F HA 0.304 4.843 4.527 0.020 0.000 0.345 337 F C 0.774 176.599 175.800 0.042 0.000 1.110 337 F CA 0.055 58.067 58.000 0.020 0.000 1.130 337 F CB 1.410 40.490 39.000 0.133 0.000 1.129 337 F HN 0.126 nan 8.300 nan 0.000 0.500 338 S N 3.471 119.296 115.700 0.208 0.000 2.429 338 S HA 0.345 4.827 4.470 0.020 0.000 0.302 338 S C -0.373 174.305 174.600 0.129 0.000 1.115 338 S CA -0.869 57.392 58.200 0.103 0.000 1.095 338 S CB 0.885 64.107 63.200 0.036 0.000 0.987 338 S HN 0.490 nan 8.310 nan 0.000 0.474 339 K N 2.852 123.260 120.400 0.012 0.000 2.244 339 K HA 0.286 4.618 4.320 0.020 0.000 0.260 339 K C -0.275 176.269 176.600 -0.093 0.000 0.951 339 K CA -0.696 55.541 56.287 -0.082 0.000 0.826 339 K CB 0.748 33.009 32.500 -0.399 0.000 1.108 339 K HN 0.583 nan 8.250 nan 0.000 0.433 340 N N 3.439 122.098 118.700 -0.068 0.000 2.407 340 N HA 0.058 4.809 4.740 0.020 0.000 0.250 340 N C -1.025 174.417 175.510 -0.114 0.000 1.236 340 N CA 0.366 53.374 53.050 -0.070 0.000 0.879 340 N CB 0.374 38.817 38.487 -0.074 0.000 1.088 340 N HN 0.454 nan 8.380 nan 0.000 0.450 341 I N 1.996 122.507 120.570 -0.099 0.000 2.468 341 I HA 0.196 4.378 4.170 0.020 0.000 0.285 341 I C -0.649 175.454 176.117 -0.024 0.000 1.039 341 I CA -0.926 60.275 61.300 -0.166 0.000 1.074 341 I CB 1.613 39.368 38.000 -0.408 0.000 1.228 341 I HN 0.479 nan 8.210 nan 0.000 0.436 342 D N 6.187 126.565 120.400 -0.036 0.000 2.362 342 D HA 0.333 4.985 4.640 0.020 0.000 0.242 342 D C 0.163 176.505 176.300 0.070 0.000 1.132 342 D CA 0.083 54.082 54.000 -0.001 0.000 0.907 342 D CB 1.798 42.589 40.800 -0.016 0.000 1.195 342 D HN 0.304 nan 8.370 nan 0.000 0.429 343 I N 1.171 121.714 120.570 -0.045 0.000 2.496 343 I HA 0.084 4.266 4.170 0.020 0.000 0.285 343 I C 0.712 176.867 176.117 0.063 0.000 1.080 343 I CA 0.412 61.684 61.300 -0.047 0.000 1.404 343 I CB 0.624 38.469 38.000 -0.258 0.000 1.403 343 I HN 0.300 nan 8.210 nan 0.000 0.539 344 S N 6.896 122.691 115.700 0.159 0.000 2.578 344 S HA 0.385 4.866 4.470 0.020 0.000 0.272 344 S C -2.376 172.300 174.600 0.126 0.000 1.145 344 S CA -0.943 57.322 58.200 0.109 0.000 0.835 344 S CB 1.861 65.115 63.200 0.089 0.000 1.104 344 S HN 0.403 nan 8.310 nan 0.000 0.458 345 P HA -0.017 nan 4.420 nan 0.000 0.228 345 P C 0.472 177.808 177.300 0.060 0.000 1.151 345 P CA 0.845 63.980 63.100 0.057 0.000 0.770 345 P CB -0.238 31.482 31.700 0.033 0.000 0.786 346 N N -1.463 117.288 118.700 0.084 0.000 2.463 346 N HA -0.057 4.695 4.740 0.020 0.000 0.181 346 N C 0.003 175.590 175.510 0.129 0.000 1.078 346 N CA 0.413 53.511 53.050 0.081 0.000 0.902 346 N CB -0.149 38.384 38.487 0.077 0.000 0.970 346 N HN 0.304 nan 8.380 nan 0.000 0.451 347 Y N 0.500 120.815 120.300 0.026 0.000 2.350 347 Y HA 0.386 4.948 4.550 0.020 0.000 0.338 347 Y C -0.893 175.014 175.900 0.011 0.000 0.961 347 Y CA -0.872 57.233 58.100 0.008 0.000 1.100 347 Y CB 1.436 39.913 38.460 0.030 0.000 1.179 347 Y HN -0.298 nan 8.280 nan 0.000 0.454 348 S N 7.886 123.179 115.700 -0.679 0.000 2.647 348 S HA 0.448 4.930 4.470 0.020 0.000 0.300 348 S C -2.782 171.408 174.600 -0.685 0.000 1.129 348 S CA -1.249 56.666 58.200 -0.476 0.000 1.029 348 S CB 1.512 64.563 63.200 -0.248 0.000 1.007 348 S HN 0.505 nan 8.310 nan 0.000 0.484 349 P HA 0.141 nan 4.420 nan 0.000 0.266 349 P C 0.131 177.281 177.300 -0.250 0.000 1.195 349 P CA -0.116 62.773 63.100 -0.351 0.000 0.768 349 P CB 0.636 32.244 31.700 -0.153 0.000 0.838 350 V N 2.283 122.070 119.914 -0.211 0.000 2.996 350 V HA 0.134 4.265 4.120 0.020 0.000 0.235 350 V C 0.795 176.822 176.094 -0.113 0.000 1.205 350 V CA 0.625 62.832 62.300 -0.154 0.000 1.225 350 V CB -0.171 31.560 31.823 -0.154 0.000 0.995 350 V HN 0.332 nan 8.190 nan 0.000 0.484 351 L N 1.666 122.824 121.223 -0.108 0.000 2.344 351 L HA 0.407 4.759 4.340 0.020 0.000 0.272 351 L C 1.531 178.349 176.870 -0.087 0.000 1.035 351 L CA -0.440 54.344 54.840 -0.093 0.000 0.807 351 L CB 1.179 43.185 42.059 -0.089 0.000 1.237 351 L HN 0.303 nan 8.230 nan 0.000 0.442 352 N N 0.089 118.721 118.700 -0.114 0.000 2.137 352 N HA -0.222 4.530 4.740 0.020 0.000 0.190 352 N C 1.238 176.675 175.510 -0.121 0.000 1.017 352 N CA 2.079 55.026 53.050 -0.170 0.000 0.859 352 N CB -0.834 37.350 38.487 -0.505 0.000 1.002 352 N HN 0.840 nan 8.380 nan 0.000 0.428 353 T N -2.082 112.421 114.554 -0.086 0.000 3.007 353 T HA -0.050 4.312 4.350 0.020 0.000 0.270 353 T C 1.094 175.774 174.700 -0.034 0.000 1.107 353 T CA 1.002 63.079 62.100 -0.039 0.000 1.118 353 T CB -0.121 68.749 68.868 0.002 0.000 0.889 353 T HN 0.065 nan 8.240 nan 0.000 0.506 354 D N 1.720 122.091 120.400 -0.049 0.000 2.312 354 D HA -0.046 4.606 4.640 0.020 0.000 0.211 354 D C 1.485 177.735 176.300 -0.084 0.000 0.964 354 D CA 0.551 54.519 54.000 -0.053 0.000 0.877 354 D CB -0.301 40.459 40.800 -0.067 0.000 0.924 354 D HN 0.380 nan 8.370 nan 0.000 0.515 355 D N 0.646 121.032 120.400 -0.024 0.000 2.354 355 D HA -0.099 4.553 4.640 0.020 0.000 0.216 355 D C 1.699 178.092 176.300 0.155 0.000 0.970 355 D CA 0.395 54.434 54.000 0.064 0.000 0.905 355 D CB 0.055 40.877 40.800 0.037 0.000 0.903 355 D HN 0.164 nan 8.370 nan 0.000 0.508 356 A N -0.397 122.470 122.820 0.079 0.000 2.208 356 A HA -0.056 4.276 4.320 0.020 0.000 0.209 356 A C 0.075 177.775 177.584 0.193 0.000 1.161 356 A CA -0.150 51.958 52.037 0.118 0.000 0.782 356 A CB -0.499 18.537 19.000 0.060 0.000 0.816 356 A HN 0.219 nan 8.150 nan 0.000 0.477 357 Y N -2.049 118.243 120.300 -0.013 0.000 3.078 357 Y HA -0.130 4.432 4.550 0.020 0.000 0.202 357 Y C 0.468 176.292 175.900 -0.127 0.000 1.322 357 Y CA 0.514 58.554 58.100 -0.099 0.000 1.118 357 Y CB -1.859 36.552 38.460 -0.082 0.000 1.343 357 Y HN 0.762 nan 8.280 nan 0.000 0.499 358 A N 0.160 122.937 122.820 -0.072 0.000 2.532 358 A HA 0.717 5.049 4.320 0.020 0.000 0.296 358 A C -0.142 177.390 177.584 -0.086 0.000 1.058 358 A CA -0.217 51.781 52.037 -0.066 0.000 0.729 358 A CB 0.801 19.798 19.000 -0.005 0.000 1.285 358 A HN 0.711 nan 8.150 nan 0.000 0.396 359 S N 2.058 117.693 115.700 -0.108 0.000 2.554 359 S HA 0.609 5.091 4.470 0.020 0.000 0.278 359 S C -0.591 173.976 174.600 -0.056 0.000 1.242 359 S CA -0.592 57.552 58.200 -0.093 0.000 1.051 359 S CB 1.100 64.221 63.200 -0.133 0.000 0.986 359 S HN 0.574 nan 8.310 nan 0.000 0.502 360 Q N 2.442 122.225 119.800 -0.029 0.000 2.398 360 Q HA 0.389 4.741 4.340 0.020 0.000 0.251 360 Q C -0.522 175.490 176.000 0.020 0.000 0.999 360 Q CA -0.175 55.626 55.803 -0.002 0.000 0.874 360 Q CB 0.992 29.727 28.738 -0.006 0.000 1.215 360 Q HN 0.696 nan 8.270 nan 0.000 0.470 361 E N 1.780 122.024 120.200 0.075 0.000 2.216 361 E HA 0.171 4.533 4.350 0.020 0.000 0.279 361 E C 0.604 177.295 176.600 0.150 0.000 0.997 361 E CA -0.513 55.958 56.400 0.118 0.000 0.817 361 E CB 2.371 32.182 29.700 0.186 0.000 1.096 361 E HN 0.154 nan 8.360 nan 0.000 0.393 362 V N 2.177 122.115 119.914 0.041 0.000 2.488 362 V HA -0.101 4.031 4.120 0.020 0.000 0.246 362 V C 0.469 176.592 176.094 0.047 0.000 1.046 362 V CA 1.095 63.322 62.300 -0.121 0.000 1.053 362 V CB -0.107 31.503 31.823 -0.356 0.000 0.679 362 V HN 0.495 nan 8.190 nan 0.000 0.458 363 N N 0.372 119.141 118.700 0.115 0.000 2.430 363 N HA 0.410 5.162 4.740 0.020 0.000 0.292 363 N C 0.214 175.731 175.510 0.012 0.000 1.051 363 N CA 0.279 53.391 53.050 0.104 0.000 0.917 363 N CB 1.823 40.334 38.487 0.041 0.000 1.164 363 N HN 0.261 nan 8.380 nan 0.000 0.484 364 G N 1.243 109.796 108.800 -0.413 0.000 2.535 364 G HA2 0.201 4.173 3.960 0.020 0.000 0.282 364 G HA3 0.201 4.173 3.960 0.020 0.000 0.282 364 G C -1.445 173.067 174.900 -0.647 0.000 1.350 364 G CA -0.846 43.571 45.100 -1.138 0.000 1.039 364 G HN 0.291 nan 8.290 nan 0.000 0.509 365 P HA -0.086 nan 4.420 nan 0.000 0.216 365 P C 1.106 178.276 177.300 -0.216 0.000 1.150 365 P CA 1.590 64.410 63.100 -0.466 0.000 0.843 365 P CB 0.087 31.482 31.700 -0.508 0.000 0.787 366 D N -1.798 118.465 120.400 -0.229 0.000 2.352 366 D HA 0.061 4.713 4.640 0.020 0.000 0.232 366 D C 1.420 177.678 176.300 -0.071 0.000 1.055 366 D CA 0.586 54.514 54.000 -0.119 0.000 0.891 366 D CB -1.169 39.570 40.800 -0.101 0.000 0.897 366 D HN 0.229 nan 8.370 nan 0.000 0.529 367 G N -0.004 108.754 108.800 -0.071 0.000 2.189 367 G HA2 -0.345 3.626 3.960 0.020 0.000 0.267 367 G HA3 -0.345 3.626 3.960 0.020 0.000 0.267 367 G C 0.204 175.102 174.900 -0.002 0.000 0.975 367 G CA 0.445 45.533 45.100 -0.021 0.000 0.644 367 G HN 0.505 nan 8.290 nan 0.000 0.537 368 K N 1.747 122.139 120.400 -0.014 0.000 2.143 368 K HA 0.460 4.792 4.320 0.020 0.000 0.272 368 K C -2.224 174.416 176.600 0.068 0.000 1.001 368 K CA -1.792 54.516 56.287 0.035 0.000 0.915 368 K CB 1.729 34.255 32.500 0.042 0.000 1.047 368 K HN 0.094 nan 8.250 nan 0.000 0.458 369 P HA -0.004 nan 4.420 nan 0.000 0.271 369 P C 0.606 178.009 177.300 0.171 0.000 1.218 369 P CA -0.017 63.137 63.100 0.090 0.000 0.780 369 P CB 0.741 32.504 31.700 0.105 0.000 0.901 370 I N 0.794 121.459 120.570 0.158 0.000 2.399 370 I HA -0.112 4.070 4.170 0.020 0.000 0.254 370 I C 0.760 176.915 176.117 0.062 0.000 1.146 370 I CA 1.594 62.887 61.300 -0.012 0.000 1.412 370 I CB -0.311 37.273 38.000 -0.693 0.000 1.076 370 I HN 0.544 nan 8.210 nan 0.000 0.432 371 G N 0.059 108.978 108.800 0.198 0.000 2.646 371 G HA2 0.398 4.370 3.960 0.020 0.000 0.291 371 G HA3 0.398 4.370 3.960 0.020 0.000 0.291 371 G C -3.076 172.047 174.900 0.372 0.000 1.445 371 G CA -0.794 44.503 45.100 0.328 0.000 0.814 371 G HN -0.137 nan 8.290 nan 0.000 0.495 372 P HA 0.207 nan 4.420 nan 0.000 0.267 372 P C -2.560 174.838 177.300 0.163 0.000 1.205 372 P CA -0.910 62.326 63.100 0.227 0.000 0.765 372 P CB 0.625 32.422 31.700 0.161 0.000 0.828 373 P HA 0.070 nan 4.420 nan 0.000 0.267 373 P C 0.640 177.809 177.300 -0.219 0.000 1.205 373 P CA 0.232 63.135 63.100 -0.329 0.000 0.765 373 P CB 0.442 32.012 31.700 -0.217 0.000 0.828 374 M N 1.796 121.210 119.600 -0.311 0.000 2.495 374 M HA 0.151 4.643 4.480 0.020 0.000 0.237 374 M C 1.412 177.566 176.300 -0.242 0.000 1.131 374 M CA 0.595 55.763 55.300 -0.220 0.000 1.032 374 M CB -0.680 31.768 32.600 -0.252 0.000 1.513 374 M HN 0.734 nan 8.290 nan 0.000 0.488 375 G N 0.931 109.583 108.800 -0.247 0.000 3.151 375 G HA2 -0.230 3.742 3.960 0.020 0.000 0.197 375 G HA3 -0.230 3.742 3.960 0.020 0.000 0.197 375 G C 0.183 174.983 174.900 -0.167 0.000 1.682 375 G CA -0.061 44.929 45.100 -0.184 0.000 1.205 375 G HN 0.530 nan 8.290 nan 0.000 0.510 376 N N 2.829 121.397 118.700 -0.220 0.000 2.327 376 N HA 0.507 5.259 4.740 0.020 0.000 0.257 376 N C -0.909 174.570 175.510 -0.051 0.000 1.281 376 N CA -0.885 52.098 53.050 -0.112 0.000 0.942 376 N CB 0.238 38.660 38.487 -0.108 0.000 1.199 376 N HN 0.260 nan 8.380 nan 0.000 0.532 377 P HA -0.093 nan 4.420 nan 0.000 0.225 377 P C 0.308 177.829 177.300 0.369 0.000 1.148 377 P CA 1.343 64.589 63.100 0.242 0.000 0.779 377 P CB -0.103 31.780 31.700 0.305 0.000 0.780 378 W N -1.216 120.167 121.300 0.138 0.000 2.661 378 W HA 0.357 5.029 4.660 0.019 0.000 0.288 378 W C -0.023 176.638 176.519 0.236 0.000 1.014 378 W CA -0.340 57.145 57.345 0.233 0.000 1.396 378 W CB -0.358 29.222 29.460 0.201 0.000 0.963 378 W HN -0.301 nan 8.180 nan 0.000 0.584 379 I N 2.731 122.929 120.570 -0.620 0.000 2.322 379 I HA 0.182 4.364 4.170 0.020 0.000 0.292 379 I C -1.127 174.787 176.117 -0.338 0.000 1.060 379 I CA -0.372 60.609 61.300 -0.532 0.000 1.309 379 I CB 0.071 37.616 38.000 -0.757 0.000 1.415 379 I HN -0.289 nan 8.210 nan 0.000 0.492 380 Y N 5.681 126.005 120.300 0.041 0.000 2.364 380 Y HA 0.387 4.949 4.550 0.020 0.000 0.340 380 Y C 0.334 176.387 175.900 0.256 0.000 0.975 380 Y CA -0.916 57.261 58.100 0.128 0.000 1.089 380 Y CB 1.830 40.359 38.460 0.115 0.000 1.192 380 Y HN 0.506 nan 8.280 nan 0.000 0.454 381 M N 4.584 124.427 119.600 0.404 0.000 2.268 381 M HA 0.134 4.626 4.480 0.020 0.000 0.349 381 M C -1.629 174.948 176.300 0.462 0.000 1.485 381 M CA 0.360 55.943 55.300 0.470 0.000 1.094 381 M CB 0.084 32.924 32.600 0.400 0.000 1.843 381 M HN 0.792 nan 8.290 nan 0.000 0.460 382 Y N 8.018 128.491 120.300 0.289 0.000 2.632 382 Y HA 0.313 4.875 4.550 0.020 0.000 0.291 382 Y C -2.328 173.680 175.900 0.180 0.000 1.098 382 Y CA -1.545 56.674 58.100 0.199 0.000 1.271 382 Y CB 0.574 39.153 38.460 0.199 0.000 1.120 382 Y HN 0.558 nan 8.280 nan 0.000 0.574 383 P HA -0.202 nan 4.420 nan 0.000 0.221 383 P C 0.902 177.944 177.300 -0.430 0.000 1.145 383 P CA 1.559 64.343 63.100 -0.527 0.000 0.795 383 P CB 0.355 31.564 31.700 -0.817 0.000 0.775 384 E N 0.089 119.942 120.200 -0.579 0.000 2.338 384 E HA -0.087 4.275 4.350 0.020 0.000 0.197 384 E C 2.179 178.612 176.600 -0.279 0.000 1.007 384 E CA 1.315 57.426 56.400 -0.482 0.000 0.849 384 E CB -1.530 27.816 29.700 -0.590 0.000 0.774 384 E HN 0.249 nan 8.360 nan 0.000 0.506 385 G N 2.048 110.755 108.800 -0.156 0.000 2.408 385 G HA2 -0.187 3.785 3.960 0.020 0.000 0.217 385 G HA3 -0.187 3.785 3.960 0.020 0.000 0.217 385 G C 1.597 176.511 174.900 0.023 0.000 1.150 385 G CA 0.457 45.751 45.100 0.323 0.000 0.776 385 G HN 0.247 nan 8.290 nan 0.000 0.542 386 L N 0.048 120.958 121.223 -0.521 0.000 2.093 386 L HA 0.013 4.365 4.340 0.020 0.000 0.208 386 L C 2.827 179.586 176.870 -0.185 0.000 1.085 386 L CA 1.660 56.110 54.840 -0.650 0.000 0.755 386 L CB -0.266 41.392 42.059 -0.669 0.000 0.904 386 L HN 0.261 nan 8.230 nan 0.000 0.435 387 K N -0.125 120.192 120.400 -0.137 0.000 2.026 387 K HA -0.218 4.113 4.320 0.020 0.000 0.208 387 K C 1.617 178.217 176.600 -0.000 0.000 1.048 387 K CA 1.909 58.162 56.287 -0.057 0.000 0.929 387 K CB -0.051 32.406 32.500 -0.071 0.000 0.713 387 K HN 0.334 nan 8.250 nan 0.000 0.439 388 D N 1.153 121.587 120.400 0.057 0.000 2.123 388 D HA -0.200 4.452 4.640 0.020 0.000 0.196 388 D C 1.926 178.245 176.300 0.032 0.000 0.992 388 D CA 0.936 55.002 54.000 0.109 0.000 0.833 388 D CB -0.311 40.670 40.800 0.303 0.000 0.954 388 D HN 0.189 nan 8.370 nan 0.000 0.455 389 L N 0.722 122.019 121.223 0.123 0.000 2.017 389 L HA -0.114 4.238 4.340 0.020 0.000 0.208 389 L C 2.150 179.022 176.870 0.004 0.000 1.073 389 L CA 1.443 56.318 54.840 0.058 0.000 0.745 389 L CB -0.665 41.562 42.059 0.280 0.000 0.894 389 L HN -0.002 nan 8.230 nan 0.000 0.432 390 L N -1.226 120.013 121.223 0.027 0.000 2.201 390 L HA -0.195 4.157 4.340 0.020 0.000 0.212 390 L C 2.591 179.469 176.870 0.013 0.000 1.105 390 L CA 1.553 56.413 54.840 0.035 0.000 0.775 390 L CB -0.422 41.663 42.059 0.043 0.000 0.913 390 L HN 0.433 nan 8.230 nan 0.000 0.440 391 M N -0.348 119.244 119.600 -0.013 0.000 2.200 391 M HA -0.161 4.331 4.480 0.020 0.000 0.265 391 M C 2.176 178.444 176.300 -0.054 0.000 1.066 391 M CA 1.653 56.937 55.300 -0.026 0.000 1.127 391 M CB 0.094 32.678 32.600 -0.026 0.000 1.379 391 M HN 0.141 nan 8.290 nan 0.000 0.420 392 I N -0.052 120.454 120.570 -0.107 0.000 2.252 392 I HA -0.296 3.886 4.170 0.020 0.000 0.245 392 I C 2.228 178.342 176.117 -0.005 0.000 1.102 392 I CA 0.838 62.049 61.300 -0.148 0.000 1.385 392 I CB -0.265 37.525 38.000 -0.351 0.000 1.064 392 I HN 0.341 nan 8.210 nan 0.000 0.414 393 M N 0.383 120.014 119.600 0.052 0.000 2.159 393 M HA -0.211 4.281 4.480 0.020 0.000 0.263 393 M C 2.260 178.625 176.300 0.109 0.000 1.063 393 M CA 1.664 57.047 55.300 0.139 0.000 1.110 393 M CB -1.131 31.529 32.600 0.101 0.000 1.374 393 M HN 0.204 nan 8.290 nan 0.000 0.411 394 K N 0.138 120.571 120.400 0.054 0.000 2.007 394 K HA -0.117 4.215 4.320 0.020 0.000 0.206 394 K C 1.544 178.153 176.600 0.015 0.000 1.047 394 K CA 1.270 57.581 56.287 0.041 0.000 0.937 394 K CB 0.094 32.610 32.500 0.027 0.000 0.718 394 K HN 0.254 nan 8.250 nan 0.000 0.438 395 N N 0.550 119.238 118.700 -0.020 0.000 2.415 395 N HA -0.083 4.669 4.740 0.020 0.000 0.176 395 N C 1.399 176.850 175.510 -0.098 0.000 1.042 395 N CA 0.855 53.875 53.050 -0.049 0.000 0.902 395 N CB 0.334 38.787 38.487 -0.057 0.000 0.986 395 N HN 0.294 nan 8.380 nan 0.000 0.447 396 K N -0.550 119.754 120.400 -0.160 0.000 2.350 396 K HA 0.094 4.426 4.320 0.020 0.000 0.196 396 K C 0.128 176.473 176.600 -0.425 0.000 1.084 396 K CA 0.177 56.254 56.287 -0.350 0.000 0.967 396 K CB 0.317 32.481 32.500 -0.560 0.000 0.950 396 K HN -0.051 nan 8.250 nan 0.000 0.512 397 Y N 0.232 120.527 120.300 -0.008 0.000 2.708 397 Y HA 0.307 4.869 4.550 0.020 0.000 0.287 397 Y C 0.846 176.783 175.900 0.061 0.000 1.145 397 Y CA 0.063 58.175 58.100 0.020 0.000 1.249 397 Y CB 1.120 39.578 38.460 -0.003 0.000 1.152 397 Y HN 0.348 nan 8.280 nan 0.000 0.532 398 G N 0.781 109.668 108.800 0.145 0.000 2.159 398 G HA2 -0.392 3.580 3.960 0.020 0.000 0.256 398 G HA3 -0.392 3.580 3.960 0.020 0.000 0.256 398 G C 0.437 175.414 174.900 0.130 0.000 0.977 398 G CA 0.116 45.296 45.100 0.134 0.000 0.652 398 G HN 0.493 nan 8.290 nan 0.000 0.531 399 N N -0.305 118.470 118.700 0.125 0.000 2.705 399 N HA -0.129 4.623 4.740 0.020 0.000 0.255 399 N C -1.201 174.385 175.510 0.127 0.000 1.008 399 N CA 1.273 54.387 53.050 0.107 0.000 0.742 399 N CB -0.266 38.266 38.487 0.075 0.000 0.906 399 N HN 0.633 nan 8.380 nan 0.000 0.541 400 P HA 0.292 nan 4.420 nan 0.000 0.276 400 P C -2.698 174.694 177.300 0.154 0.000 1.261 400 P CA -1.232 61.992 63.100 0.206 0.000 0.800 400 P CB 0.224 32.120 31.700 0.327 0.000 1.066 401 P HA 0.149 nan 4.420 nan 0.000 0.266 401 P C -0.375 176.975 177.300 0.084 0.000 1.215 401 P CA 0.739 63.899 63.100 0.100 0.000 0.763 401 P CB 0.037 31.834 31.700 0.161 0.000 0.806 402 I N 4.660 125.208 120.570 -0.035 0.000 2.441 402 I HA 0.326 4.507 4.170 0.020 0.000 0.295 402 I C -0.282 175.711 176.117 -0.206 0.000 0.994 402 I CA -0.821 60.474 61.300 -0.008 0.000 1.144 402 I CB 1.174 39.203 38.000 0.048 0.000 1.314 402 I HN 0.337 nan 8.210 nan 0.000 0.445 403 Y N 4.962 125.308 120.300 0.076 0.000 2.350 403 Y HA 0.387 4.950 4.550 0.021 0.000 0.338 403 Y C 0.320 176.270 175.900 0.083 0.000 0.961 403 Y CA -0.840 57.299 58.100 0.065 0.000 1.100 403 Y CB 1.876 40.389 38.460 0.089 0.000 1.179 403 Y HN 0.251 nan 8.280 nan 0.000 0.454 404 I N 4.167 124.870 120.570 0.222 0.000 2.349 404 I HA -0.006 4.176 4.170 0.020 0.000 0.302 404 I C 1.348 177.549 176.117 0.141 0.000 1.180 404 I CA 0.156 61.559 61.300 0.172 0.000 1.405 404 I CB -0.483 37.639 38.000 0.204 0.000 1.474 404 I HN 0.742 nan 8.210 nan 0.000 0.632 405 T N 1.870 116.466 114.554 0.071 0.000 3.113 405 T HA 0.096 4.458 4.350 0.020 0.000 0.263 405 T C 0.557 175.226 174.700 -0.052 0.000 1.143 405 T CA 0.472 62.511 62.100 -0.100 0.000 1.090 405 T CB 0.063 68.789 68.868 -0.236 0.000 0.922 405 T HN 0.580 nan 8.240 nan 0.000 0.521 406 E N 0.524 120.707 120.200 -0.028 0.000 2.381 406 E HA 0.418 4.780 4.350 0.020 0.000 0.286 406 E C -1.435 175.049 176.600 -0.194 0.000 0.960 406 E CA -0.737 55.659 56.400 -0.006 0.000 0.793 406 E CB 1.687 31.341 29.700 -0.076 0.000 1.225 406 E HN 0.234 nan 8.360 nan 0.000 0.420 407 N N 1.717 120.334 118.700 -0.139 0.000 2.666 407 N HA 0.508 5.260 4.740 0.020 0.000 0.260 407 N C -1.228 174.383 175.510 0.168 0.000 1.077 407 N CA -0.081 52.884 53.050 -0.141 0.000 1.026 407 N CB 1.985 40.514 38.487 0.070 0.000 1.653 407 N HN 0.683 nan 8.380 nan 0.000 0.533 408 G N 1.599 110.533 108.800 0.224 0.000 2.317 408 G HA2 0.397 4.369 3.960 0.020 0.000 0.293 408 G HA3 0.397 4.369 3.960 0.020 0.000 0.293 408 G C -1.677 173.207 174.900 -0.027 0.000 1.287 408 G CA -0.459 44.781 45.100 0.235 0.000 0.850 408 G HN 0.717 nan 8.290 nan 0.000 0.515 409 I N -2.829 117.647 120.570 -0.157 0.000 3.191 409 I HA 0.941 5.123 4.170 0.020 0.000 0.313 409 I C -0.021 175.654 176.117 -0.736 0.000 1.193 409 I CA -1.332 59.711 61.300 -0.428 0.000 0.968 409 I CB 2.325 39.949 38.000 -0.627 0.000 1.262 409 I HN 1.063 nan 8.210 nan 0.000 0.456 410 G N 1.266 109.429 108.800 -1.062 0.000 2.544 410 G HA2 0.491 4.463 3.960 0.020 0.000 0.313 410 G HA3 0.491 4.463 3.960 0.020 0.000 0.313 410 G C -1.459 173.124 174.900 -0.528 0.000 1.316 410 G CA -0.357 43.994 45.100 -1.249 0.000 0.944 410 G HN 0.610 nan 8.290 nan 0.000 0.489 411 D N 1.615 121.817 120.400 -0.331 0.000 2.277 411 D HA 0.217 4.869 4.640 0.020 0.000 0.249 411 D C 0.637 176.874 176.300 -0.104 0.000 1.134 411 D CA -0.027 53.873 54.000 -0.167 0.000 0.863 411 D CB 2.217 42.965 40.800 -0.087 0.000 1.143 411 D HN 0.074 nan 8.370 nan 0.000 0.458 412 V N 2.702 122.573 119.914 -0.073 0.000 2.572 412 V HA 0.074 4.206 4.120 0.020 0.000 0.291 412 V C 0.369 176.469 176.094 0.011 0.000 1.039 412 V CA 0.301 62.589 62.300 -0.020 0.000 1.055 412 V CB 1.011 32.829 31.823 -0.009 0.000 0.969 412 V HN 0.510 nan 8.190 nan 0.000 0.482 413 D N 2.989 123.411 120.400 0.036 0.000 2.319 413 D HA 0.353 5.005 4.640 0.020 0.000 0.237 413 D C -0.157 176.183 176.300 0.066 0.000 1.353 413 D CA -0.250 53.781 54.000 0.052 0.000 0.992 413 D CB 1.356 42.193 40.800 0.061 0.000 1.368 413 D HN 0.713 nan 8.370 nan 0.000 0.564 414 T N -0.319 114.271 114.554 0.060 0.000 2.938 414 T HA 0.378 4.740 4.350 0.020 0.000 0.285 414 T C 1.168 175.903 174.700 0.057 0.000 1.028 414 T CA -0.784 61.357 62.100 0.068 0.000 1.005 414 T CB 2.008 70.916 68.868 0.067 0.000 1.157 414 T HN 0.186 nan 8.240 nan 0.000 0.550 415 K N -0.111 120.324 120.400 0.059 0.000 2.148 415 K HA -0.095 4.236 4.320 0.020 0.000 0.204 415 K C 1.689 178.312 176.600 0.039 0.000 1.050 415 K CA 1.334 57.649 56.287 0.046 0.000 0.942 415 K CB -0.077 32.451 32.500 0.048 0.000 0.724 415 K HN 0.609 nan 8.250 nan 0.000 0.446 416 E N -0.337 119.888 120.200 0.041 0.000 2.112 416 E HA -0.032 4.330 4.350 0.020 0.000 0.190 416 E C 0.124 176.743 176.600 0.031 0.000 0.979 416 E CA 0.993 57.414 56.400 0.035 0.000 0.814 416 E CB 0.408 30.130 29.700 0.037 0.000 0.762 416 E HN 0.054 nan 8.360 nan 0.000 0.460 417 T N 2.935 117.510 114.554 0.035 0.000 3.401 417 T HA 0.238 4.600 4.350 0.020 0.000 0.341 417 T C -2.688 172.032 174.700 0.032 0.000 1.674 417 T CA -1.382 60.736 62.100 0.030 0.000 1.600 417 T CB 1.008 69.894 68.868 0.030 0.000 0.974 417 T HN -0.005 nan 8.240 nan 0.000 0.672 418 P HA 0.105 nan 4.420 nan 0.000 0.266 418 P C -0.349 176.971 177.300 0.034 0.000 1.195 418 P CA -0.436 62.685 63.100 0.035 0.000 0.768 418 P CB 1.258 32.976 31.700 0.030 0.000 0.838 419 L N 5.231 126.481 121.223 0.046 0.000 2.255 419 L HA 0.313 4.665 4.340 0.020 0.000 0.289 419 L C -2.046 174.850 176.870 0.044 0.000 1.046 419 L CA -2.129 52.738 54.840 0.045 0.000 0.816 419 L CB 1.062 43.158 42.059 0.062 0.000 1.197 419 L HN 0.222 nan 8.230 nan 0.000 0.427 420 P HA -0.005 nan 4.420 nan 0.000 0.265 420 P C 0.735 178.006 177.300 -0.048 0.000 1.193 420 P CA 0.090 63.182 63.100 -0.013 0.000 0.765 420 P CB 0.698 32.385 31.700 -0.021 0.000 0.823 421 M N 2.500 122.038 119.600 -0.103 0.000 2.089 421 M HA -0.288 4.204 4.480 0.020 0.000 0.257 421 M C 1.884 177.997 176.300 -0.312 0.000 1.071 421 M CA 2.003 57.123 55.300 -0.301 0.000 1.096 421 M CB -0.236 32.127 32.600 -0.396 0.000 1.330 421 M HN 0.474 nan 8.290 nan 0.000 0.403 422 E N -0.213 119.870 120.200 -0.195 0.000 2.058 422 E HA -0.240 4.122 4.350 0.020 0.000 0.194 422 E C 1.772 178.318 176.600 -0.090 0.000 0.997 422 E CA 1.634 57.950 56.400 -0.141 0.000 0.801 422 E CB -0.192 29.457 29.700 -0.086 0.000 0.746 422 E HN 0.642 nan 8.360 nan 0.000 0.450 423 A N 0.887 123.673 122.820 -0.056 0.000 1.972 423 A HA -0.051 4.281 4.320 0.020 0.000 0.219 423 A C 2.356 179.931 177.584 -0.015 0.000 1.169 423 A CA 1.669 53.699 52.037 -0.012 0.000 0.635 423 A CB -0.674 18.326 19.000 -0.000 0.000 0.810 423 A HN 0.433 nan 8.150 nan 0.000 0.446 424 A N -0.473 122.325 122.820 -0.037 0.000 1.969 424 A HA 0.071 4.403 4.320 0.020 0.000 0.218 424 A C 2.078 179.648 177.584 -0.024 0.000 1.169 424 A CA 1.307 53.353 52.037 0.016 0.000 0.635 424 A CB -0.426 18.659 19.000 0.141 0.000 0.810 424 A HN 0.470 nan 8.150 nan 0.000 0.445 425 L N -0.917 120.230 121.223 -0.127 0.000 2.209 425 L HA -0.020 4.332 4.340 0.020 0.000 0.207 425 L C 0.606 177.414 176.870 -0.103 0.000 1.094 425 L CA 0.549 55.318 54.840 -0.119 0.000 0.790 425 L CB -0.346 41.605 42.059 -0.181 0.000 0.932 425 L HN 0.366 nan 8.230 nan 0.000 0.447 426 N N 1.553 120.215 118.700 -0.063 0.000 3.303 426 N HA -0.012 4.740 4.740 0.020 0.000 0.304 426 N C -0.527 174.939 175.510 -0.072 0.000 1.302 426 N CA -0.304 52.721 53.050 -0.041 0.000 1.213 426 N CB 0.108 38.727 38.487 0.221 0.000 1.481 426 N HN 0.230 nan 8.380 nan 0.000 0.546 427 D N 0.246 120.526 120.400 -0.198 0.000 2.994 427 D HA -0.060 4.592 4.640 0.020 0.000 0.240 427 D C 0.418 176.614 176.300 -0.175 0.000 1.195 427 D CA -0.439 53.489 54.000 -0.120 0.000 0.957 427 D CB -0.273 40.478 40.800 -0.082 0.000 1.105 427 D HN 0.364 nan 8.370 nan 0.000 0.477 428 Y N 0.595 120.888 120.300 -0.011 0.000 2.403 428 Y HA -0.128 4.434 4.550 0.020 0.000 0.291 428 Y C 2.453 178.342 175.900 -0.018 0.000 1.143 428 Y CA 0.922 59.010 58.100 -0.020 0.000 1.257 428 Y CB -0.091 38.356 38.460 -0.021 0.000 0.984 428 Y HN 0.132 nan 8.280 nan 0.000 0.550 429 K N 0.451 120.913 120.400 0.103 0.000 2.057 429 K HA -0.189 4.143 4.320 0.020 0.000 0.206 429 K C 2.380 179.012 176.600 0.052 0.000 1.050 429 K CA 1.111 57.438 56.287 0.067 0.000 0.935 429 K CB -0.052 32.465 32.500 0.028 0.000 0.715 429 K HN 0.193 nan 8.250 nan 0.000 0.439 430 R N 0.581 121.081 120.500 -0.000 0.000 2.075 430 R HA -0.139 4.213 4.340 0.020 0.000 0.232 430 R C 2.288 178.622 176.300 0.056 0.000 1.126 430 R CA 1.219 57.319 56.100 -0.001 0.000 0.963 430 R CB -0.338 29.939 30.300 -0.039 0.000 0.858 430 R HN 0.157 nan 8.270 nan 0.000 0.435 431 L N 1.749 122.958 121.223 -0.023 0.000 2.012 431 L HA -0.201 4.150 4.340 0.020 0.000 0.210 431 L C 1.802 178.588 176.870 -0.140 0.000 1.073 431 L CA 2.513 57.289 54.840 -0.108 0.000 0.748 431 L CB -0.914 41.038 42.059 -0.179 0.000 0.891 431 L HN 0.307 nan 8.230 nan 0.000 0.431 432 D N -2.030 118.344 120.400 -0.043 0.000 2.104 432 D HA -0.335 4.317 4.640 0.020 0.000 0.194 432 D C 2.203 178.532 176.300 0.048 0.000 0.994 432 D CA 1.748 55.730 54.000 -0.029 0.000 0.830 432 D CB -0.423 40.401 40.800 0.040 0.000 0.959 432 D HN 0.506 nan 8.370 nan 0.000 0.452 433 Y N 0.733 121.043 120.300 0.017 0.000 2.128 433 Y HA -0.151 4.411 4.550 0.020 0.000 0.284 433 Y C 2.074 178.080 175.900 0.176 0.000 1.154 433 Y CA 1.708 59.885 58.100 0.128 0.000 1.149 433 Y CB -0.335 38.181 38.460 0.093 0.000 0.976 433 Y HN 0.078 nan 8.280 nan 0.000 0.505 434 I N 0.096 120.844 120.570 0.296 0.000 2.179 434 I HA -0.348 3.834 4.170 0.020 0.000 0.242 434 I C 2.361 178.427 176.117 -0.084 0.000 1.088 434 I CA 1.710 63.114 61.300 0.174 0.000 1.357 434 I CB -0.506 37.596 38.000 0.169 0.000 1.051 434 I HN 0.354 nan 8.210 nan 0.000 0.409 435 Q N 0.267 119.901 119.800 -0.277 0.000 2.124 435 Q HA -0.183 4.169 4.340 0.020 0.000 0.202 435 Q C 2.336 178.230 176.000 -0.177 0.000 0.977 435 Q CA 1.240 56.796 55.803 -0.412 0.000 0.850 435 Q CB -0.114 28.247 28.738 -0.629 0.000 0.901 435 Q HN 0.461 nan 8.270 nan 0.000 0.429 436 R N -0.559 119.876 120.500 -0.108 0.000 2.092 436 R HA -0.107 4.245 4.340 0.020 0.000 0.231 436 R C 1.821 178.027 176.300 -0.156 0.000 1.119 436 R CA 1.223 57.258 56.100 -0.109 0.000 0.970 436 R CB -0.095 30.130 30.300 -0.126 0.000 0.864 436 R HN 0.366 nan 8.270 nan 0.000 0.440 437 H N -0.025 118.948 119.070 -0.162 0.000 2.436 437 H HA 0.049 4.617 4.556 0.020 0.000 0.294 437 H C 1.867 177.160 175.328 -0.058 0.000 1.048 437 H CA 1.176 57.163 56.048 -0.102 0.000 1.353 437 H CB 0.069 29.796 29.762 -0.059 0.000 1.414 437 H HN 0.092 nan 8.280 nan 0.000 0.536 438 I N 0.040 120.579 120.570 -0.052 0.000 2.315 438 I HA -0.223 3.959 4.170 0.020 0.000 0.248 438 I C 2.514 178.790 176.117 0.265 0.000 1.117 438 I CA 0.868 62.136 61.300 -0.054 0.000 1.404 438 I CB -0.273 37.584 38.000 -0.238 0.000 1.071 438 I HN 0.296 nan 8.210 nan 0.000 0.419 439 A N 0.486 123.420 122.820 0.191 0.000 1.902 439 A HA -0.207 4.125 4.320 0.020 0.000 0.217 439 A C 2.371 180.072 177.584 0.196 0.000 1.181 439 A CA 2.411 54.633 52.037 0.309 0.000 0.623 439 A CB -1.099 18.034 19.000 0.222 0.000 0.818 439 A HN 0.354 nan 8.150 nan 0.000 0.443 440 T N 0.610 115.205 114.554 0.069 0.000 2.759 440 T HA -0.118 4.244 4.350 0.020 0.000 0.269 440 T C 1.749 176.493 174.700 0.073 0.000 1.042 440 T CA 1.474 63.576 62.100 0.003 0.000 1.140 440 T CB -0.405 68.393 68.868 -0.117 0.000 0.864 440 T HN 0.386 nan 8.240 nan 0.000 0.455 441 L N 0.564 121.894 121.223 0.180 0.000 2.083 441 L HA -0.110 4.242 4.340 0.020 0.000 0.209 441 L C 2.647 179.648 176.870 0.219 0.000 1.083 441 L CA 1.134 56.128 54.840 0.257 0.000 0.752 441 L CB -0.493 41.803 42.059 0.395 0.000 0.899 441 L HN 0.178 nan 8.230 nan 0.000 0.433 442 K N 1.102 121.616 120.400 0.189 0.000 2.020 442 K HA -0.230 4.102 4.320 0.020 0.000 0.212 442 K C 1.827 178.362 176.600 -0.108 0.000 1.050 442 K CA 1.816 58.022 56.287 -0.135 0.000 0.929 442 K CB -0.271 32.138 32.500 -0.151 0.000 0.714 442 K HN 0.284 nan 8.250 nan 0.000 0.443 443 E N -0.251 119.914 120.200 -0.059 0.000 2.097 443 E HA -0.165 4.197 4.350 0.020 0.000 0.196 443 E C 2.034 178.608 176.600 -0.043 0.000 1.000 443 E CA 1.615 57.971 56.400 -0.073 0.000 0.804 443 E CB -0.104 29.562 29.700 -0.057 0.000 0.740 443 E HN 0.292 nan 8.360 nan 0.000 0.454 444 S N 0.563 116.261 115.700 -0.003 0.000 2.383 444 S HA -0.078 4.404 4.470 0.020 0.000 0.227 444 S C 2.009 176.623 174.600 0.024 0.000 1.026 444 S CA 0.614 58.824 58.200 0.017 0.000 0.981 444 S CB -0.102 63.127 63.200 0.047 0.000 0.818 444 S HN 0.201 nan 8.310 nan 0.000 0.472 445 I N 1.854 122.443 120.570 0.032 0.000 2.226 445 I HA -0.202 3.980 4.170 0.020 0.000 0.245 445 I C 1.817 177.928 176.117 -0.009 0.000 1.100 445 I CA 1.183 62.504 61.300 0.035 0.000 1.374 445 I CB -0.382 37.634 38.000 0.028 0.000 1.057 445 I HN 0.177 nan 8.210 nan 0.000 0.413 446 D N 0.664 121.031 120.400 -0.054 0.000 2.264 446 D HA -0.069 4.583 4.640 0.020 0.000 0.208 446 D C 2.032 178.307 176.300 -0.041 0.000 0.966 446 D CA 1.041 55.001 54.000 -0.066 0.000 0.864 446 D CB -0.018 40.717 40.800 -0.109 0.000 0.933 446 D HN 0.344 nan 8.370 nan 0.000 0.499 447 L N -0.690 120.516 121.223 -0.029 0.000 2.591 447 L HA 0.188 4.540 4.340 0.020 0.000 0.228 447 L C 1.479 178.347 176.870 -0.004 0.000 1.133 447 L CA 0.351 55.180 54.840 -0.019 0.000 0.880 447 L CB 0.102 42.151 42.059 -0.018 0.000 1.033 447 L HN 0.115 nan 8.230 nan 0.000 0.450 448 G N -0.711 108.092 108.800 0.005 0.000 2.179 448 G HA2 -0.262 3.710 3.960 0.020 0.000 0.220 448 G HA3 -0.262 3.710 3.960 0.020 0.000 0.220 448 G C 0.400 175.320 174.900 0.034 0.000 0.990 448 G CA 0.224 45.335 45.100 0.018 0.000 0.646 448 G HN 0.289 nan 8.290 nan 0.000 0.517 449 S N 0.085 115.810 115.700 0.041 0.000 2.549 449 S HA 0.305 4.787 4.470 0.020 0.000 0.286 449 S C 0.996 175.642 174.600 0.076 0.000 1.314 449 S CA 0.420 58.655 58.200 0.058 0.000 1.062 449 S CB 0.648 63.888 63.200 0.066 0.000 0.865 449 S HN 0.391 nan 8.310 nan 0.000 0.498 450 N N 3.885 122.629 118.700 0.073 0.000 2.466 450 N HA 0.109 4.861 4.740 0.020 0.000 0.251 450 N C -0.660 174.876 175.510 0.044 0.000 1.164 450 N CA -0.199 52.891 53.050 0.068 0.000 0.888 450 N CB -0.434 38.094 38.487 0.067 0.000 1.177 450 N HN 0.382 nan 8.380 nan 0.000 0.498 451 V N 1.264 121.230 119.914 0.086 0.000 2.572 451 V HA 0.038 4.170 4.120 0.020 0.000 0.291 451 V C 1.125 177.230 176.094 0.018 0.000 1.039 451 V CA 0.306 62.644 62.300 0.063 0.000 1.055 451 V CB 1.274 33.227 31.823 0.218 0.000 0.969 451 V HN 0.343 nan 8.190 nan 0.000 0.482 452 Q N 2.539 122.062 119.800 -0.462 0.000 2.164 452 Q HA 0.417 4.769 4.340 0.020 0.000 0.226 452 Q C 0.611 175.681 176.000 -1.550 0.000 0.813 452 Q CA 0.278 55.601 55.803 -0.800 0.000 0.978 452 Q CB 1.631 29.961 28.738 -0.680 0.000 1.149 452 Q HN 0.994 nan 8.270 nan 0.000 0.489 453 G N 0.169 108.102 108.800 -1.445 0.000 2.489 453 G HA2 0.346 4.318 3.960 0.020 0.000 0.291 453 G HA3 0.346 4.318 3.960 0.020 0.000 0.291 453 G C -2.557 172.135 174.900 -0.347 0.000 1.487 453 G CA -0.563 43.847 45.100 -1.149 0.000 0.795 453 G HN 0.039 nan 8.290 nan 0.000 0.513 454 Y N 0.159 120.175 120.300 -0.475 0.000 2.396 454 Y HA 0.741 5.303 4.550 0.020 0.000 0.332 454 Y C -1.836 173.968 175.900 -0.161 0.000 1.034 454 Y CA -1.483 56.550 58.100 -0.111 0.000 1.057 454 Y CB 1.654 40.120 38.460 0.010 0.000 1.220 454 Y HN 0.431 nan 8.280 nan 0.000 0.440 455 F N 5.072 124.718 119.950 -0.507 0.000 2.427 455 F HA 0.695 5.233 4.527 0.020 0.000 0.348 455 F C 0.311 175.853 175.800 -0.430 0.000 1.125 455 F CA -0.834 56.982 58.000 -0.306 0.000 0.989 455 F CB 1.664 40.555 39.000 -0.181 0.000 1.165 455 F HN 0.708 nan 8.300 nan 0.000 0.442 456 A N 4.900 127.727 122.820 0.011 0.000 2.451 456 A HA 0.051 4.382 4.320 0.020 0.000 0.266 456 A C -0.462 177.234 177.584 0.188 0.000 1.119 456 A CA -0.434 51.679 52.037 0.126 0.000 0.786 456 A CB 0.092 19.253 19.000 0.267 0.000 1.061 456 A HN 0.902 nan 8.150 nan 0.000 0.503 457 W N 3.159 124.501 121.300 0.071 0.000 2.356 457 W HA 0.366 5.037 4.660 0.019 0.000 0.311 457 W C -0.480 176.143 176.519 0.172 0.000 1.328 457 W CA 0.565 57.979 57.345 0.115 0.000 1.251 457 W CB 0.501 30.055 29.460 0.157 0.000 1.280 457 W HN 0.866 nan 8.180 nan 0.000 0.524 458 S N 5.124 120.215 115.700 -1.014 0.000 3.817 458 S HA -0.209 4.273 4.470 0.020 0.000 0.752 458 S C 0.575 174.994 174.600 -0.302 0.000 0.479 458 S CA 0.117 57.801 58.200 -0.860 0.000 1.425 458 S CB -1.310 61.551 63.200 -0.564 0.000 0.808 458 S HN 0.690 nan 8.310 nan 0.000 1.047 459 L N 2.987 124.077 121.223 -0.220 0.000 2.093 459 L HA 0.164 4.516 4.340 0.020 0.000 0.208 459 L C 0.424 177.255 176.870 -0.065 0.000 1.085 459 L CA 1.951 56.763 54.840 -0.046 0.000 0.755 459 L CB -0.070 42.026 42.059 0.063 0.000 0.904 459 L HN 0.664 nan 8.230 nan 0.000 0.435 460 L N -0.168 120.986 121.223 -0.115 0.000 2.323 460 L HA 0.396 4.748 4.340 0.020 0.000 0.265 460 L C -0.685 176.133 176.870 -0.088 0.000 1.012 460 L CA -1.100 53.693 54.840 -0.079 0.000 0.820 460 L CB 1.506 43.528 42.059 -0.061 0.000 1.334 460 L HN -0.154 nan 8.230 nan 0.000 0.427 461 D N 1.994 122.365 120.400 -0.048 0.000 2.389 461 D HA 0.280 4.932 4.640 0.020 0.000 0.247 461 D C -0.574 175.729 176.300 0.005 0.000 1.128 461 D CA 0.276 54.263 54.000 -0.021 0.000 0.884 461 D CB 0.721 41.473 40.800 -0.079 0.000 1.194 461 D HN 0.664 nan 8.370 nan 0.000 0.441 462 N N 0.105 118.821 118.700 0.026 0.000 3.449 462 N HA 0.190 4.942 4.740 0.020 0.000 0.312 462 N C -0.961 174.463 175.510 -0.144 0.000 1.582 462 N CA -0.751 52.316 53.050 0.028 0.000 0.850 462 N CB 0.613 39.039 38.487 -0.101 0.000 1.822 462 N HN 0.183 nan 8.380 nan 0.000 0.577 463 F N 1.457 121.055 119.950 -0.586 0.000 2.504 463 F HA 0.176 4.715 4.527 0.020 0.000 0.369 463 F C 0.315 175.604 175.800 -0.852 0.000 1.082 463 F CA 0.005 57.356 58.000 -1.082 0.000 1.216 463 F CB 0.441 38.831 39.000 -1.017 0.000 1.108 463 F HN 0.304 nan 8.300 nan 0.000 0.554 464 E N 7.274 126.705 120.200 -1.282 0.000 2.947 464 E HA 0.068 4.430 4.350 0.020 0.000 0.229 464 E C -0.171 175.834 176.600 -0.991 0.000 1.158 464 E CA -0.154 55.682 56.400 -0.941 0.000 1.441 464 E CB -0.313 29.171 29.700 -0.360 0.000 1.414 464 E HN 0.865 nan 8.360 nan 0.000 0.432 465 W N 0.162 120.735 121.300 -1.211 0.000 2.152 465 W HA -0.439 4.232 4.660 0.019 0.000 0.285 465 W C 1.537 177.838 176.519 -0.364 0.000 1.275 465 W CA 1.074 57.936 57.345 -0.805 0.000 1.220 465 W CB -1.833 27.270 29.460 -0.595 0.000 0.889 465 W HN 0.457 nan 8.180 nan 0.000 0.529 466 F N -0.027 120.213 119.950 0.485 0.000 2.494 466 F HA 0.284 4.822 4.527 0.020 0.000 0.298 466 F C 1.757 177.673 175.800 0.192 0.000 1.106 466 F CA 1.105 59.355 58.000 0.416 0.000 1.452 466 F CB -1.581 37.700 39.000 0.468 0.000 1.085 466 F HN 0.200 nan 8.300 nan 0.000 0.569 467 A N 0.377 123.057 122.820 -0.234 0.000 2.251 467 A HA 0.503 4.835 4.320 0.020 0.000 0.209 467 A C 2.043 179.546 177.584 -0.135 0.000 1.187 467 A CA 0.592 52.575 52.037 -0.092 0.000 0.823 467 A CB -1.316 17.580 19.000 -0.173 0.000 0.846 467 A HN 0.837 nan 8.150 nan 0.000 0.486 468 G N -0.169 108.405 108.800 -0.378 0.000 2.651 468 G HA2 -0.352 3.620 3.960 0.020 0.000 0.315 468 G HA3 -0.352 3.620 3.960 0.020 0.000 0.315 468 G C 0.285 174.881 174.900 -0.507 0.000 1.258 468 G CA 0.860 45.706 45.100 -0.424 0.000 1.002 468 G HN 0.580 nan 8.290 nan 0.000 0.551 469 F N 2.245 122.213 119.950 0.031 0.000 2.684 469 F HA 0.336 4.874 4.527 0.019 0.000 0.298 469 F C 2.444 178.256 175.800 0.020 0.000 1.120 469 F CA 0.935 58.950 58.000 0.025 0.000 1.332 469 F CB 0.536 39.571 39.000 0.059 0.000 0.986 469 F HN 0.517 nan 8.300 nan 0.000 0.524 470 T N -3.291 111.341 114.554 0.129 0.000 3.148 470 T HA 0.124 4.485 4.350 0.020 0.000 0.253 470 T C 0.436 175.186 174.700 0.083 0.000 1.134 470 T CA 0.378 62.545 62.100 0.112 0.000 1.051 470 T CB -0.198 68.733 68.868 0.105 0.000 0.959 470 T HN 0.228 nan 8.240 nan 0.000 0.525 471 E N 0.616 120.864 120.200 0.080 0.000 2.290 471 E HA 0.425 4.787 4.350 0.020 0.000 0.274 471 E C -1.047 175.606 176.600 0.088 0.000 0.889 471 E CA -0.762 55.673 56.400 0.059 0.000 0.760 471 E CB 2.085 31.850 29.700 0.108 0.000 1.206 471 E HN 0.199 nan 8.360 nan 0.000 0.419 472 R N 2.450 122.954 120.500 0.007 0.000 2.215 472 R HA 0.261 4.613 4.340 0.020 0.000 0.336 472 R C -0.251 176.031 176.300 -0.030 0.000 0.996 472 R CA -0.140 55.978 56.100 0.031 0.000 0.847 472 R CB 0.659 30.971 30.300 0.020 0.000 1.127 472 R HN 0.605 nan 8.270 nan 0.000 0.465 473 Y N 0.456 120.758 120.300 0.004 0.000 2.449 473 Y HA 0.198 4.760 4.550 0.020 0.000 0.254 473 Y C 1.587 177.463 175.900 -0.040 0.000 1.140 473 Y CA -0.129 57.984 58.100 0.022 0.000 1.272 473 Y CB 0.974 39.505 38.460 0.119 0.000 1.114 473 Y HN 0.681 nan 8.280 nan 0.000 0.525 474 G N 0.688 109.528 108.800 0.068 0.000 2.569 474 G HA2 0.277 4.249 3.960 0.020 0.000 0.249 474 G HA3 0.277 4.249 3.960 0.020 0.000 0.249 474 G C 0.950 175.873 174.900 0.039 0.000 1.216 474 G CA -0.314 44.791 45.100 0.008 0.000 0.845 474 G HN 0.423 nan 8.290 nan 0.000 0.568 475 I N -1.599 118.992 120.570 0.036 0.000 3.728 475 I HA 0.299 4.481 4.170 0.020 0.000 0.307 475 I C -0.291 175.863 176.117 0.062 0.000 1.276 475 I CA -0.073 61.261 61.300 0.058 0.000 1.285 475 I CB 0.139 38.184 38.000 0.075 0.000 1.038 475 I HN -0.003 nan 8.210 nan 0.000 0.445 476 V N 1.352 121.302 119.914 0.060 0.000 2.444 476 V HA 0.290 4.422 4.120 0.020 0.000 0.294 476 V C -0.877 175.297 176.094 0.133 0.000 1.022 476 V CA -0.705 61.647 62.300 0.086 0.000 0.850 476 V CB 1.612 33.454 31.823 0.032 0.000 0.992 476 V HN 0.193 nan 8.190 nan 0.000 0.426 477 Y N 4.847 125.192 120.300 0.075 0.000 2.359 477 Y HA 0.493 5.055 4.550 0.020 0.000 0.330 477 Y C -0.094 175.888 175.900 0.137 0.000 1.143 477 Y CA 0.106 58.265 58.100 0.099 0.000 1.318 477 Y CB 1.264 39.790 38.460 0.110 0.000 1.234 477 Y HN 0.395 nan 8.280 nan 0.000 0.522 478 V N 6.492 126.189 119.914 -0.361 0.000 2.378 478 V HA 0.142 4.274 4.120 0.020 0.000 0.288 478 V C -0.758 175.105 176.094 -0.385 0.000 1.016 478 V CA -0.911 61.264 62.300 -0.208 0.000 0.840 478 V CB 1.369 33.105 31.823 -0.144 0.000 0.994 478 V HN 0.698 nan 8.190 nan 0.000 0.431 479 D N 4.226 124.630 120.400 0.006 0.000 2.468 479 D HA 0.232 4.883 4.640 0.020 0.000 0.218 479 D C 1.176 177.483 176.300 0.012 0.000 1.155 479 D CA -0.219 53.838 54.000 0.095 0.000 0.924 479 D CB 0.691 41.728 40.800 0.395 0.000 1.029 479 D HN 0.384 nan 8.370 nan 0.000 0.515 480 R N 2.227 122.671 120.500 -0.093 0.000 2.280 480 R HA 0.045 4.397 4.340 0.020 0.000 0.207 480 R C 1.359 177.617 176.300 -0.072 0.000 1.043 480 R CA 0.478 56.509 56.100 -0.115 0.000 1.006 480 R CB 0.204 30.359 30.300 -0.242 0.000 0.885 480 R HN 0.503 nan 8.270 nan 0.000 0.467 481 N N -0.019 118.662 118.700 -0.031 0.000 2.270 481 N HA -0.099 4.652 4.740 0.020 0.000 0.181 481 N C 0.927 176.442 175.510 0.008 0.000 1.016 481 N CA 0.510 53.552 53.050 -0.013 0.000 0.870 481 N CB 0.114 38.606 38.487 0.008 0.000 0.979 481 N HN 0.245 nan 8.380 nan 0.000 0.431 482 N N 0.142 118.865 118.700 0.038 0.000 2.562 482 N HA 0.127 4.878 4.740 0.020 0.000 0.299 482 N C -0.463 175.063 175.510 0.026 0.000 1.344 482 N CA -0.569 52.511 53.050 0.050 0.000 0.914 482 N CB 0.565 39.117 38.487 0.109 0.000 1.101 482 N HN -0.055 nan 8.380 nan 0.000 0.527 483 N N 0.823 119.539 118.700 0.026 0.000 2.802 483 N HA 0.138 4.890 4.740 0.020 0.000 0.288 483 N C -0.714 174.796 175.510 0.001 0.000 1.268 483 N CA 0.115 53.167 53.050 0.003 0.000 1.035 483 N CB -0.700 37.783 38.487 -0.007 0.000 1.353 483 N HN 0.417 nan 8.380 nan 0.000 0.522 484 C N 0.136 119.438 119.300 0.004 0.000 4.350 484 C HA -0.151 4.321 4.460 0.020 0.000 0.302 484 C C 0.774 175.764 174.990 0.000 0.000 1.390 484 C CA 0.281 59.295 59.018 -0.007 0.000 2.016 484 C CB -2.958 24.773 27.740 -0.014 0.000 1.271 484 C HN 0.413 nan 8.230 nan 0.000 0.760 485 T N 2.661 117.236 114.554 0.035 0.000 2.888 485 T HA 0.286 4.648 4.350 0.020 0.000 0.301 485 T C 0.639 175.284 174.700 -0.091 0.000 1.001 485 T CA 0.044 62.111 62.100 -0.057 0.000 1.147 485 T CB 0.475 69.325 68.868 -0.030 0.000 0.931 485 T HN 0.411 nan 8.240 nan 0.000 0.541 486 R N 2.621 122.973 120.500 -0.247 0.000 2.404 486 R HA 0.431 4.783 4.340 0.020 0.000 0.291 486 R C -1.180 174.906 176.300 -0.356 0.000 1.025 486 R CA -0.481 55.529 56.100 -0.150 0.000 0.991 486 R CB 0.146 30.381 30.300 -0.108 0.000 1.053 486 R HN 0.638 nan 8.270 nan 0.000 0.479 487 Y N 0.964 121.329 120.300 0.108 0.000 2.386 487 Y HA 0.354 4.916 4.550 0.020 0.000 0.334 487 Y C 0.480 176.419 175.900 0.064 0.000 1.002 487 Y CA -0.717 57.427 58.100 0.074 0.000 1.068 487 Y CB 1.884 40.383 38.460 0.065 0.000 1.203 487 Y HN 0.304 nan 8.280 nan 0.000 0.443 488 M N 4.150 123.839 119.600 0.149 0.000 2.238 488 M HA 0.164 4.655 4.480 0.020 0.000 0.350 488 M C -0.172 176.173 176.300 0.076 0.000 1.321 488 M CA 0.485 55.838 55.300 0.089 0.000 1.097 488 M CB 0.505 33.132 32.600 0.044 0.000 1.713 488 M HN 0.621 nan 8.290 nan 0.000 0.455 489 K N 1.792 122.227 120.400 0.059 0.000 2.109 489 K HA 0.171 4.503 4.320 0.020 0.000 0.243 489 K C 0.830 177.412 176.600 -0.030 0.000 1.006 489 K CA -0.928 55.365 56.287 0.009 0.000 0.917 489 K CB 0.836 33.348 32.500 0.020 0.000 1.081 489 K HN 0.500 nan 8.250 nan 0.000 0.468 490 E N 0.790 120.919 120.200 -0.119 0.000 2.097 490 E HA -0.211 4.151 4.350 0.020 0.000 0.196 490 E C 1.954 178.517 176.600 -0.062 0.000 1.000 490 E CA 1.988 58.287 56.400 -0.168 0.000 0.804 490 E CB -0.380 29.009 29.700 -0.519 0.000 0.740 490 E HN 0.704 nan 8.360 nan 0.000 0.454 491 S N 1.037 116.703 115.700 -0.057 0.000 2.370 491 S HA -0.139 4.343 4.470 0.020 0.000 0.226 491 S C 2.252 176.937 174.600 0.141 0.000 1.033 491 S CA 1.403 59.636 58.200 0.054 0.000 1.011 491 S CB -0.359 62.865 63.200 0.041 0.000 0.852 491 S HN 0.295 nan 8.310 nan 0.000 0.457 492 A N 2.175 125.044 122.820 0.081 0.000 1.930 492 A HA 0.002 4.334 4.320 0.020 0.000 0.217 492 A C 2.261 179.877 177.584 0.054 0.000 1.175 492 A CA 1.418 53.497 52.037 0.070 0.000 0.627 492 A CB -0.527 18.501 19.000 0.047 0.000 0.815 492 A HN 0.592 nan 8.150 nan 0.000 0.443 493 K N -1.756 118.678 120.400 0.057 0.000 2.057 493 K HA -0.202 4.130 4.320 0.020 0.000 0.207 493 K C 1.814 178.449 176.600 0.059 0.000 1.049 493 K CA 1.591 57.904 56.287 0.043 0.000 0.931 493 K CB -0.291 32.236 32.500 0.044 0.000 0.714 493 K HN 0.707 nan 8.250 nan 0.000 0.440 494 W N 1.932 123.209 121.300 -0.038 0.000 2.358 494 W HA -0.150 4.522 4.660 0.020 0.000 0.303 494 W C 1.471 177.976 176.519 -0.022 0.000 1.208 494 W CA 1.243 58.569 57.345 -0.032 0.000 1.274 494 W CB -0.287 29.140 29.460 -0.055 0.000 1.138 494 W HN -0.071 nan 8.180 nan 0.000 0.515 495 L N 0.853 122.012 121.223 -0.107 0.000 2.079 495 L HA -0.251 4.101 4.340 0.020 0.000 0.210 495 L C 2.666 179.370 176.870 -0.277 0.000 1.081 495 L CA 1.985 56.632 54.840 -0.322 0.000 0.752 495 L CB -0.966 41.069 42.059 -0.039 0.000 0.896 495 L HN 0.007 nan 8.230 nan 0.000 0.433 496 K N 0.495 120.798 120.400 -0.162 0.000 2.026 496 K HA -0.264 4.068 4.320 0.020 0.000 0.208 496 K C 2.070 178.560 176.600 -0.184 0.000 1.048 496 K CA 1.816 58.026 56.287 -0.129 0.000 0.929 496 K CB -0.050 32.405 32.500 -0.075 0.000 0.713 496 K HN 0.285 nan 8.250 nan 0.000 0.439 497 E N -0.351 119.709 120.200 -0.233 0.000 2.077 497 E HA -0.217 4.145 4.350 0.020 0.000 0.193 497 E C 1.891 178.281 176.600 -0.350 0.000 0.989 497 E CA 1.177 57.428 56.400 -0.248 0.000 0.800 497 E CB -0.224 29.349 29.700 -0.212 0.000 0.746 497 E HN 0.405 nan 8.360 nan 0.000 0.452 498 F N 1.608 121.088 119.950 -0.784 0.000 2.113 498 F HA -0.095 4.444 4.527 0.019 0.000 0.297 498 F C 1.690 177.147 175.800 -0.572 0.000 1.103 498 F CA 1.920 59.405 58.000 -0.858 0.000 1.248 498 F CB -0.285 37.800 39.000 -1.526 0.000 0.999 498 F HN 0.012 nan 8.300 nan 0.000 0.475 499 N N -0.920 117.603 118.700 -0.295 0.000 2.381 499 N HA -0.097 4.655 4.740 0.020 0.000 0.182 499 N C 0.991 176.361 175.510 -0.235 0.000 1.025 499 N CA 1.179 54.081 53.050 -0.247 0.000 0.888 499 N CB 0.031 38.459 38.487 -0.097 0.000 0.965 499 N HN 0.322 nan 8.380 nan 0.000 0.438 500 T N 0.248 114.665 114.554 -0.228 0.000 2.759 500 T HA 0.500 4.862 4.350 0.020 0.000 0.181 500 T C 0.388 174.972 174.700 -0.192 0.000 0.682 500 T CA 0.212 62.210 62.100 -0.169 0.000 2.176 500 T CB -0.332 68.460 68.868 -0.126 0.000 2.720 500 T HN 0.309 nan 8.240 nan 0.000 0.380 501 A N 0.228 122.952 122.820 -0.159 0.000 6.923 501 A HA 0.320 4.652 4.320 0.020 0.000 0.267 501 A C 0.088 177.604 177.584 -0.112 0.000 2.116 501 A CA 1.183 53.135 52.037 -0.142 0.000 0.821 501 A CB -1.675 17.209 19.000 -0.193 0.000 1.086 501 A HN 1.775 nan 8.150 nan 0.000 0.409 502 K N 0.000 120.348 120.400 -0.087 0.000 2.780 502 K HA 0.000 4.332 4.320 0.020 0.000 0.191 502 K CA 0.000 nan 56.287 nan 0.000 0.838 502 K CB 0.000 nan 32.500 nan 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543