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 2xlu_1_B DATA FIRST_RESID 6 DATA SEQUENCE MATRIAILGA GPSGMAQLRA FQSAQEKGAE IPELVCFEKQ ADWGGQWNYT DATA SEQUENCE WRTGLDENGE PVHSSMYRYL WSNGPKECLE FADYTFDEHF GKPIASYPPR DATA SEQUENCE EVLWDYIKGR VEKAGVRKYI RFNTAVRHVE FNEDSQTFTV TVQDHTTDTI DATA SEQUENCE YSAAFDYVVC CTGHFSTPYV PEFEGFEKFG GRILHAHDFR DALEFKDKTV DATA SEQUENCE LLVGSSYSAE DIGSQCYKYG AKKLISCYRT APMGYKWPEN WDERPNLVRV DATA SEQUENCE DTENAYFADG SSEKVDAIIL CTGYIHHFPF LNDDLRLVTN NRLWPLNLYK DATA SEQUENCE GVVWEDNPKF FYIGMQDQWY SFNMFDAQAW YARDVIMGRL PLPSKEEMKA DATA SEQUENCE DSMAWREKEL TLVTAEEMYT YQGDYIQNLI DMTDYPSFDI PATNKTFLEW DATA SEQUENCE KHHKKENIMT FRDHSYRSLM TGTMAPKHHT PWIDALDDSL EAYLS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.297 176.300 -0.006 0.000 1.140 6 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 6 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 7 A N 0.709 123.536 122.820 0.011 0.000 1.883 7 A HA 0.011 4.331 4.320 0.000 0.000 0.217 7 A C 0.886 178.485 177.584 0.025 0.000 1.186 7 A CA 2.204 54.251 52.037 0.017 0.000 0.624 7 A CB -1.041 17.975 19.000 0.027 0.000 0.822 7 A HN 0.883 nan 8.150 nan 0.000 0.444 8 T N -2.193 112.394 114.554 0.055 0.000 2.860 8 T HA 0.493 4.843 4.350 0.000 0.000 0.299 8 T C -0.075 174.659 174.700 0.057 0.000 1.045 8 T CA -0.521 61.639 62.100 0.099 0.000 1.071 8 T CB 1.105 70.103 68.868 0.216 0.000 0.985 8 T HN 0.427 nan 8.240 nan 0.000 0.537 9 R N 1.029 121.591 120.500 0.104 0.000 2.621 9 R HA 0.593 4.933 4.340 0.000 0.000 0.292 9 R C -1.223 175.246 176.300 0.282 0.000 0.969 9 R CA -0.873 55.285 56.100 0.097 0.000 0.887 9 R CB 0.932 31.223 30.300 -0.015 0.000 1.180 9 R HN 0.595 nan 8.270 nan 0.000 0.450 10 I N 2.661 123.357 120.570 0.210 0.000 2.509 10 I HA 0.484 4.654 4.170 0.000 0.000 0.293 10 I C -0.225 175.856 176.117 -0.060 0.000 1.020 10 I CA -1.020 60.344 61.300 0.107 0.000 1.088 10 I CB 1.605 39.478 38.000 -0.211 0.000 1.267 10 I HN 0.709 nan 8.210 nan 0.000 0.430 11 A N 7.313 129.862 122.820 -0.452 0.000 2.288 11 A HA 0.821 5.141 4.320 0.000 0.000 0.320 11 A C -0.482 176.815 177.584 -0.478 0.000 1.217 11 A CA -0.423 51.114 52.037 -0.833 0.000 0.840 11 A CB 0.556 18.683 19.000 -1.454 0.000 1.179 11 A HN 0.635 nan 8.150 nan 0.000 0.504 12 I N 3.240 123.585 120.570 -0.374 0.000 2.362 12 I HA 0.250 4.420 4.170 0.000 0.000 0.289 12 I C -0.644 175.347 176.117 -0.210 0.000 0.994 12 I CA -0.239 60.894 61.300 -0.279 0.000 1.158 12 I CB 1.586 39.446 38.000 -0.233 0.000 1.315 12 I HN 0.498 nan 8.210 nan 0.000 0.451 13 L N 6.916 128.009 121.223 -0.217 0.000 2.270 13 L HA 0.687 5.027 4.340 0.000 0.000 0.286 13 L C 0.486 177.278 176.870 -0.131 0.000 1.059 13 L CA -0.482 54.242 54.840 -0.193 0.000 0.839 13 L CB 0.391 42.259 42.059 -0.319 0.000 1.221 13 L HN 0.896 nan 8.230 nan 0.000 0.431 14 G N 2.576 111.318 108.800 -0.095 0.000 3.067 14 G HA2 0.099 4.059 3.960 0.000 0.000 0.686 14 G HA3 0.099 4.059 3.960 0.000 0.000 0.686 14 G C -0.287 174.589 174.900 -0.039 0.000 1.119 14 G CA -0.332 44.726 45.100 -0.069 0.000 0.790 14 G HN 0.842 nan 8.290 nan 0.000 0.605 15 A N 1.628 124.459 122.820 0.020 0.000 2.793 15 A HA 0.793 5.113 4.320 0.000 0.000 0.301 15 A C 1.347 179.042 177.584 0.186 0.000 1.172 15 A CA 1.119 53.225 52.037 0.116 0.000 0.973 15 A CB -0.187 18.925 19.000 0.187 0.000 1.164 15 A HN 2.141 nan 8.150 nan 0.000 0.542 16 G N 0.051 108.914 108.800 0.105 0.000 2.494 16 G HA2 0.413 4.373 3.960 0.000 0.000 0.270 16 G HA3 0.413 4.373 3.960 0.000 0.000 0.270 16 G C -1.180 173.756 174.900 0.060 0.000 1.423 16 G CA -0.945 44.240 45.100 0.140 0.000 1.055 16 G HN 0.095 nan 8.290 nan 0.000 0.536 17 P HA -0.165 nan 4.420 nan 0.000 0.217 17 P C 2.281 179.570 177.300 -0.019 0.000 1.162 17 P CA 2.265 65.364 63.100 -0.002 0.000 0.901 17 P CB 0.011 31.812 31.700 0.168 0.000 0.793 18 S N -0.768 114.836 115.700 -0.159 0.000 2.343 18 S HA -0.104 4.366 4.470 0.000 0.000 0.219 18 S C 2.242 176.808 174.600 -0.057 0.000 1.033 18 S CA 1.606 59.719 58.200 -0.144 0.000 1.014 18 S CB -1.614 61.410 63.200 -0.292 0.000 0.915 18 S HN 0.287 nan 8.310 nan 0.000 0.435 19 G N 1.783 110.548 108.800 -0.058 0.000 2.476 19 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 19 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 19 G C 1.410 176.286 174.900 -0.041 0.000 1.164 19 G CA 1.294 46.364 45.100 -0.050 0.000 0.768 19 G HN 0.408 nan 8.290 nan 0.000 0.560 20 M N 0.919 120.496 119.600 -0.038 0.000 2.082 20 M HA -0.094 4.386 4.480 0.000 0.000 0.258 20 M C 3.051 179.274 176.300 -0.128 0.000 1.069 20 M CA 1.724 56.960 55.300 -0.106 0.000 1.102 20 M CB -0.371 32.094 32.600 -0.225 0.000 1.336 20 M HN 0.303 nan 8.290 nan 0.000 0.404 21 A N -0.440 122.335 122.820 -0.075 0.000 1.908 21 A HA -0.258 4.062 4.320 0.000 0.000 0.218 21 A C 2.033 179.585 177.584 -0.054 0.000 1.181 21 A CA 2.069 54.103 52.037 -0.005 0.000 0.627 21 A CB -0.791 18.290 19.000 0.135 0.000 0.818 21 A HN 0.479 nan 8.150 nan 0.000 0.445 22 Q N -0.181 119.576 119.800 -0.070 0.000 2.084 22 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 22 Q C 1.873 177.814 176.000 -0.098 0.000 0.978 22 Q CA 1.685 57.417 55.803 -0.118 0.000 0.844 22 Q CB -0.480 28.205 28.738 -0.087 0.000 0.898 22 Q HN 0.686 nan 8.270 nan 0.000 0.426 23 L N -0.405 120.770 121.223 -0.080 0.000 2.027 23 L HA -0.146 4.194 4.340 0.000 0.000 0.206 23 L C 2.508 179.313 176.870 -0.109 0.000 1.074 23 L CA 1.376 56.173 54.840 -0.072 0.000 0.745 23 L CB -0.433 41.617 42.059 -0.015 0.000 0.898 23 L HN 0.153 nan 8.230 nan 0.000 0.433 24 R N 0.881 121.287 120.500 -0.158 0.000 2.091 24 R HA -0.160 4.180 4.340 0.000 0.000 0.238 24 R C 2.189 178.255 176.300 -0.391 0.000 1.136 24 R CA 1.783 57.763 56.100 -0.200 0.000 0.959 24 R CB -0.739 29.458 30.300 -0.172 0.000 0.856 24 R HN 0.320 nan 8.270 nan 0.000 0.437 25 A N -0.609 121.795 122.820 -0.693 0.000 1.908 25 A HA -0.120 4.200 4.320 0.000 0.000 0.218 25 A C 2.091 179.154 177.584 -0.869 0.000 1.181 25 A CA 1.550 52.771 52.037 -1.359 0.000 0.627 25 A CB -0.762 17.320 19.000 -1.529 0.000 0.818 25 A HN 0.401 nan 8.150 nan 0.000 0.445 26 F N -0.386 119.258 119.950 -0.510 0.000 2.206 26 F HA -0.104 4.423 4.527 0.000 0.000 0.298 26 F C 2.633 178.261 175.800 -0.287 0.000 1.090 26 F CA 1.541 59.306 58.000 -0.392 0.000 1.323 26 F CB -0.201 38.571 39.000 -0.380 0.000 1.028 26 F HN 0.275 nan 8.300 nan 0.000 0.492 27 Q N 0.241 119.999 119.800 -0.069 0.000 2.119 27 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 27 Q C 2.142 178.103 176.000 -0.065 0.000 0.972 27 Q CA 1.785 57.572 55.803 -0.028 0.000 0.847 27 Q CB -0.237 28.502 28.738 0.003 0.000 0.903 27 Q HN 0.306 nan 8.270 nan 0.000 0.433 28 S N 0.602 116.217 115.700 -0.143 0.000 2.383 28 S HA -0.074 4.396 4.470 0.000 0.000 0.227 28 S C 1.977 176.526 174.600 -0.086 0.000 1.026 28 S CA 0.963 59.111 58.200 -0.087 0.000 0.981 28 S CB -0.285 62.891 63.200 -0.040 0.000 0.818 28 S HN 0.567 nan 8.310 nan 0.000 0.472 29 A N 1.325 124.044 122.820 -0.168 0.000 1.883 29 A HA -0.237 4.083 4.320 0.000 0.000 0.217 29 A C 2.097 179.655 177.584 -0.045 0.000 1.186 29 A CA 1.907 53.877 52.037 -0.112 0.000 0.624 29 A CB -0.768 18.137 19.000 -0.159 0.000 0.822 29 A HN 0.583 nan 8.150 nan 0.000 0.444 30 Q N -0.837 118.946 119.800 -0.028 0.000 2.119 30 Q HA -0.243 4.097 4.340 0.000 0.000 0.201 30 Q C 2.014 178.013 176.000 -0.001 0.000 0.972 30 Q CA 1.863 57.663 55.803 -0.004 0.000 0.847 30 Q CB -0.149 28.596 28.738 0.012 0.000 0.903 30 Q HN 0.648 nan 8.270 nan 0.000 0.433 31 E N 1.062 121.260 120.200 -0.003 0.000 2.058 31 E HA -0.179 4.171 4.350 0.000 0.000 0.194 31 E C 1.250 177.853 176.600 0.006 0.000 0.997 31 E CA 1.610 58.013 56.400 0.004 0.000 0.801 31 E CB 0.017 29.721 29.700 0.006 0.000 0.746 31 E HN 0.253 nan 8.360 nan 0.000 0.450 32 K N -1.200 119.203 120.400 0.004 0.000 2.555 32 K HA 0.075 4.395 4.320 0.000 0.000 0.193 32 K C 0.741 177.344 176.600 0.005 0.000 1.032 32 K CA 0.536 56.828 56.287 0.008 0.000 1.004 32 K CB 0.054 32.562 32.500 0.013 0.000 0.804 32 K HN 0.361 nan 8.250 nan 0.000 0.496 33 G N 0.192 108.993 108.800 0.002 0.000 2.148 33 G HA2 -0.225 3.735 3.960 0.000 0.000 0.203 33 G HA3 -0.225 3.735 3.960 0.000 0.000 0.203 33 G C 0.078 174.978 174.900 0.000 0.000 0.993 33 G CA -0.098 45.004 45.100 0.002 0.000 0.661 33 G HN 0.432 nan 8.290 nan 0.000 0.518 34 A N -0.319 122.499 122.820 -0.004 0.000 2.264 34 A HA 0.771 5.091 4.320 0.000 0.000 0.304 34 A C 0.256 177.839 177.584 -0.002 0.000 1.100 34 A CA 0.011 52.046 52.037 -0.004 0.000 0.839 34 A CB 0.718 19.711 19.000 -0.011 0.000 1.121 34 A HN 0.456 nan 8.150 nan 0.000 0.496 35 E N 0.297 120.496 120.200 -0.001 0.000 2.229 35 E HA 0.456 4.806 4.350 0.000 0.000 0.283 35 E C -0.406 176.192 176.600 -0.003 0.000 1.030 35 E CA -0.240 56.158 56.400 -0.003 0.000 0.836 35 E CB 0.455 30.154 29.700 -0.003 0.000 1.068 35 E HN 0.543 nan 8.360 nan 0.000 0.401 36 I N 1.112 121.674 120.570 -0.013 0.000 2.822 36 I HA 0.660 4.830 4.170 0.000 0.000 0.312 36 I C -2.433 173.622 176.117 -0.103 0.000 1.011 36 I CA -2.999 58.283 61.300 -0.029 0.000 1.105 36 I CB 1.388 39.383 38.000 -0.008 0.000 1.291 36 I HN 0.294 nan 8.210 nan 0.000 0.474 37 P HA 0.095 nan 4.420 nan 0.000 0.272 37 P C -0.940 176.202 177.300 -0.263 0.000 1.223 37 P CA -0.193 62.777 63.100 -0.217 0.000 0.784 37 P CB 0.373 31.881 31.700 -0.320 0.000 0.923 38 E N 1.361 121.467 120.200 -0.157 0.000 2.437 38 E HA 0.075 4.425 4.350 0.000 0.000 0.263 38 E C -0.314 176.149 176.600 -0.228 0.000 1.030 38 E CA 0.490 56.809 56.400 -0.135 0.000 0.934 38 E CB 0.194 29.856 29.700 -0.062 0.000 0.943 38 E HN 0.349 nan 8.360 nan 0.000 0.444 39 L N 1.663 122.728 121.223 -0.263 0.000 2.410 39 L HA 0.455 4.795 4.340 0.000 0.000 0.270 39 L C -0.667 176.093 176.870 -0.184 0.000 0.983 39 L CA -0.986 53.616 54.840 -0.397 0.000 0.822 39 L CB 1.927 43.474 42.059 -0.854 0.000 1.285 39 L HN 0.125 nan 8.230 nan 0.000 0.409 40 V N 1.803 121.624 119.914 -0.156 0.000 2.483 40 V HA 0.325 4.445 4.120 0.000 0.000 0.297 40 V C -0.612 175.190 176.094 -0.487 0.000 1.027 40 V CA -0.579 61.573 62.300 -0.245 0.000 0.855 40 V CB 2.047 33.805 31.823 -0.108 0.000 0.995 40 V HN 0.922 nan 8.190 nan 0.000 0.424 41 C N 6.712 125.723 119.300 -0.483 0.000 2.322 41 C HA 0.772 5.232 4.460 0.000 0.000 0.324 41 C C -0.550 174.103 174.990 -0.563 0.000 1.284 41 C CA -0.620 58.131 59.018 -0.446 0.000 1.606 41 C CB -0.359 27.225 27.740 -0.259 0.000 2.251 41 C HN 0.676 nan 8.230 nan 0.000 0.502 42 F N 4.179 123.994 119.950 -0.225 0.000 2.420 42 F HA 0.585 5.112 4.527 0.000 0.000 0.342 42 F C 0.277 175.949 175.800 -0.213 0.000 1.113 42 F CA -0.124 57.748 58.000 -0.214 0.000 1.059 42 F CB 1.333 40.204 39.000 -0.214 0.000 1.128 42 F HN 0.599 nan 8.300 nan 0.000 0.475 43 E N 2.498 122.686 120.200 -0.020 0.000 2.275 43 E HA 0.275 4.625 4.350 0.000 0.000 0.270 43 E C 0.052 176.709 176.600 0.096 0.000 0.882 43 E CA -0.808 55.589 56.400 -0.006 0.000 0.758 43 E CB 1.433 31.092 29.700 -0.069 0.000 1.195 43 E HN 0.587 nan 8.360 nan 0.000 0.419 44 K N 2.880 123.333 120.400 0.088 0.000 2.228 44 K HA 0.093 4.413 4.320 0.000 0.000 0.202 44 K C 0.362 177.051 176.600 0.147 0.000 1.051 44 K CA 0.405 56.764 56.287 0.120 0.000 0.960 44 K CB 0.223 32.776 32.500 0.089 0.000 0.743 44 K HN 0.470 nan 8.250 nan 0.000 0.458 45 Q N 0.006 119.901 119.800 0.158 0.000 2.407 45 Q HA 0.283 4.623 4.340 0.000 0.000 0.214 45 Q C 0.638 176.765 176.000 0.212 0.000 1.043 45 Q CA -0.046 55.848 55.803 0.151 0.000 0.983 45 Q CB 1.090 29.912 28.738 0.141 0.000 1.211 45 Q HN 0.355 nan 8.270 nan 0.000 0.564 46 A N 0.441 123.320 122.820 0.097 0.000 2.251 46 A HA 0.048 4.368 4.320 0.000 0.000 0.209 46 A C -0.133 177.256 177.584 -0.326 0.000 1.187 46 A CA 0.546 52.575 52.037 -0.014 0.000 0.823 46 A CB 0.243 19.231 19.000 -0.020 0.000 0.846 46 A HN 0.622 nan 8.150 nan 0.000 0.486 47 D N -2.142 118.153 120.400 -0.175 0.000 2.622 47 D HA 0.439 5.079 4.640 0.000 0.000 0.255 47 D C -1.032 175.436 176.300 0.280 0.000 1.246 47 D CA -0.556 53.253 54.000 -0.318 0.000 0.795 47 D CB 0.743 41.555 40.800 0.020 0.000 1.369 47 D HN 0.152 nan 8.370 nan 0.000 0.425 48 W N 1.118 122.613 121.300 0.325 0.000 2.183 48 W HA 0.607 5.267 4.660 0.000 0.000 0.348 48 W C 0.859 177.656 176.519 0.464 0.000 1.257 48 W CA -0.499 57.102 57.345 0.426 0.000 1.324 48 W CB -0.630 29.048 29.460 0.364 0.000 1.144 48 W HN 0.700 nan 8.180 nan 0.000 0.622 49 G N -0.936 108.238 108.800 0.623 0.000 2.229 49 G HA2 0.285 4.245 3.960 0.000 0.000 0.189 49 G HA3 0.285 4.245 3.960 0.000 0.000 0.189 49 G C 0.988 176.155 174.900 0.445 0.000 1.000 49 G CA 0.516 45.942 45.100 0.544 0.000 0.663 49 G HN 2.043 nan 8.290 nan 0.000 0.493 50 G N 0.295 109.296 108.800 0.334 0.000 2.591 50 G HA2 -0.327 3.633 3.960 0.000 0.000 0.298 50 G HA3 -0.327 3.633 3.960 0.000 0.000 0.298 50 G C 1.139 176.194 174.900 0.259 0.000 1.195 50 G CA 1.396 46.658 45.100 0.270 0.000 0.989 50 G HN 0.949 nan 8.290 nan 0.000 0.551 51 Q N -0.265 119.657 119.800 0.203 0.000 2.045 51 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 51 Q C 2.547 178.438 176.000 -0.182 0.000 0.991 51 Q CA 2.838 58.587 55.803 -0.091 0.000 0.851 51 Q CB -0.376 28.170 28.738 -0.320 0.000 0.911 51 Q HN 0.759 nan 8.270 nan 0.000 0.418 52 W N 1.428 122.778 121.300 0.084 0.000 2.538 52 W HA -0.082 4.578 4.660 0.000 0.000 0.254 52 W C 0.839 177.133 176.519 -0.376 0.000 1.249 52 W CA 0.032 57.379 57.345 0.003 0.000 1.253 52 W CB -0.415 29.166 29.460 0.201 0.000 1.130 52 W HN 0.059 nan 8.180 nan 0.000 0.618 53 N N 0.970 119.544 118.700 -0.209 0.000 2.415 53 N HA -0.035 4.705 4.740 0.000 0.000 0.246 53 N C -0.897 174.424 175.510 -0.315 0.000 1.078 53 N CA -0.710 52.017 53.050 -0.537 0.000 0.942 53 N CB -0.091 38.296 38.487 -0.167 0.000 1.140 53 N HN 0.075 nan 8.380 nan 0.000 0.501 54 Y N 2.844 122.877 120.300 -0.445 0.000 2.379 54 Y HA 0.356 4.906 4.550 0.000 0.000 0.337 54 Y C 0.326 176.125 175.900 -0.169 0.000 1.238 54 Y CA 0.304 58.259 58.100 -0.242 0.000 1.405 54 Y CB 0.826 39.180 38.460 -0.177 0.000 1.310 54 Y HN 0.421 nan 8.280 nan 0.000 0.569 55 T N 6.302 120.211 114.554 -1.075 0.000 2.916 55 T HA 0.180 4.530 4.350 0.000 0.000 0.305 55 T C 0.165 174.305 174.700 -0.933 0.000 1.119 55 T CA -0.590 61.053 62.100 -0.760 0.000 1.008 55 T CB 0.321 68.856 68.868 -0.556 0.000 1.129 55 T HN 0.851 nan 8.240 nan 0.000 0.480 56 W N 3.851 124.929 121.300 -0.370 0.000 2.800 56 W HA 0.244 4.904 4.660 0.000 0.000 0.249 56 W C 0.330 176.746 176.519 -0.172 0.000 1.294 56 W CA -0.602 56.630 57.345 -0.188 0.000 1.402 56 W CB -0.569 28.880 29.460 -0.019 0.000 1.126 56 W HN 0.419 nan 8.180 nan 0.000 0.652 57 R N 1.049 120.991 120.500 -0.930 0.000 2.649 57 R HA 0.450 4.790 4.340 0.000 0.000 0.270 57 R C -0.411 175.644 176.300 -0.408 0.000 1.105 57 R CA 0.369 55.936 56.100 -0.889 0.000 1.193 57 R CB 0.868 30.524 30.300 -1.074 0.000 1.120 57 R HN -0.275 nan 8.270 nan 0.000 0.561 58 T N -0.691 113.702 114.554 -0.269 0.000 2.982 58 T HA 0.429 4.779 4.350 0.000 0.000 0.321 58 T C 0.337 174.996 174.700 -0.069 0.000 1.229 58 T CA 0.331 62.351 62.100 -0.134 0.000 1.044 58 T CB 1.709 70.551 68.868 -0.043 0.000 1.184 58 T HN 0.825 nan 8.240 nan 0.000 0.477 59 G N 2.928 111.726 108.800 -0.004 0.000 3.729 59 G HA2 -0.221 3.739 3.960 0.000 0.000 0.327 59 G HA3 -0.221 3.739 3.960 0.000 0.000 0.327 59 G C -0.734 174.179 174.900 0.022 0.000 1.293 59 G CA 0.375 45.498 45.100 0.039 0.000 1.011 59 G HN 0.717 nan 8.290 nan 0.000 0.673 60 L N 2.900 124.111 121.223 -0.019 0.000 2.341 60 L HA 0.576 4.916 4.340 0.000 0.000 0.278 60 L C 0.370 177.187 176.870 -0.088 0.000 1.005 60 L CA -0.586 54.235 54.840 -0.032 0.000 0.818 60 L CB 1.473 43.520 42.059 -0.019 0.000 1.259 60 L HN 0.811 nan 8.230 nan 0.000 0.418 61 D N 2.209 122.549 120.400 -0.100 0.000 2.380 61 D HA -0.017 4.623 4.640 0.000 0.000 0.254 61 D C 0.893 177.108 176.300 -0.142 0.000 1.288 61 D CA -0.160 53.745 54.000 -0.157 0.000 1.008 61 D CB 0.408 41.129 40.800 -0.133 0.000 1.099 61 D HN 0.624 nan 8.370 nan 0.000 0.537 62 E N -0.227 119.887 120.200 -0.143 0.000 2.463 62 E HA -0.212 4.138 4.350 0.000 0.000 0.201 62 E C 0.023 176.553 176.600 -0.117 0.000 1.045 62 E CA 0.837 57.181 56.400 -0.093 0.000 0.872 62 E CB -0.728 28.945 29.700 -0.045 0.000 0.797 62 E HN 0.594 nan 8.360 nan 0.000 0.538 63 N N -0.426 118.155 118.700 -0.199 0.000 2.184 63 N HA 0.204 4.944 4.740 0.000 0.000 0.206 63 N C 0.824 176.171 175.510 -0.273 0.000 1.151 63 N CA 0.248 53.081 53.050 -0.361 0.000 0.878 63 N CB 1.273 39.218 38.487 -0.904 0.000 1.014 63 N HN 0.300 nan 8.380 nan 0.000 0.512 64 G N 0.675 109.388 108.800 -0.146 0.000 2.195 64 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 64 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 64 G C -0.156 174.721 174.900 -0.039 0.000 0.984 64 G CA -0.205 44.853 45.100 -0.070 0.000 0.633 64 G HN 0.187 nan 8.290 nan 0.000 0.525 65 E N 1.732 121.899 120.200 -0.055 0.000 2.398 65 E HA 0.321 4.671 4.350 0.000 0.000 0.263 65 E C -2.199 174.415 176.600 0.024 0.000 1.046 65 E CA -1.915 54.496 56.400 0.018 0.000 0.908 65 E CB 0.272 29.997 29.700 0.042 0.000 0.963 65 E HN 0.206 nan 8.360 nan 0.000 0.431 66 P HA -0.058 nan 4.420 nan 0.000 0.262 66 P C -0.087 177.265 177.300 0.087 0.000 1.182 66 P CA 0.131 63.271 63.100 0.067 0.000 0.761 66 P CB 0.287 32.035 31.700 0.080 0.000 0.795 67 V N 3.803 123.761 119.914 0.075 0.000 2.599 67 V HA -0.098 4.022 4.120 0.000 0.000 0.300 67 V C 1.908 178.102 176.094 0.167 0.000 1.034 67 V CA 0.728 63.060 62.300 0.053 0.000 1.115 67 V CB 0.010 31.810 31.823 -0.037 0.000 0.934 67 V HN 0.698 nan 8.190 nan 0.000 0.485 68 H N 2.998 122.096 119.070 0.046 0.000 2.388 68 H HA 0.115 4.671 4.556 0.000 0.000 0.304 68 H C 1.666 177.072 175.328 0.130 0.000 1.049 68 H CA 1.275 57.377 56.048 0.090 0.000 1.371 68 H CB 0.275 30.064 29.762 0.046 0.000 1.436 68 H HN 0.651 nan 8.280 nan 0.000 0.544 69 S N -0.510 115.153 115.700 -0.062 0.000 2.564 69 S HA 0.112 4.582 4.470 0.000 0.000 0.278 69 S C 0.700 175.180 174.600 -0.199 0.000 1.333 69 S CA 0.002 58.104 58.200 -0.163 0.000 1.048 69 S CB 0.815 63.923 63.200 -0.154 0.000 0.900 69 S HN 0.433 nan 8.310 nan 0.000 0.505 70 S N 3.922 119.532 115.700 -0.150 0.000 2.568 70 S HA 0.318 4.788 4.470 0.000 0.000 0.232 70 S C 0.226 174.795 174.600 -0.052 0.000 0.975 70 S CA -0.309 57.878 58.200 -0.022 0.000 0.949 70 S CB -0.130 63.161 63.200 0.152 0.000 0.829 70 S HN 0.693 nan 8.310 nan 0.000 0.479 71 M N 1.847 121.344 119.600 -0.171 0.000 2.342 71 M HA 0.423 4.903 4.480 0.000 0.000 0.332 71 M C -0.727 175.591 176.300 0.029 0.000 1.166 71 M CA -0.556 54.597 55.300 -0.245 0.000 1.086 71 M CB 1.134 33.565 32.600 -0.281 0.000 1.541 71 M HN 0.321 nan 8.290 nan 0.000 0.462 72 Y N -1.311 119.112 120.300 0.205 0.000 2.602 72 Y HA 0.680 5.230 4.550 0.000 0.000 0.342 72 Y C -0.382 175.482 175.900 -0.061 0.000 1.029 72 Y CA -1.824 56.370 58.100 0.157 0.000 1.080 72 Y CB 0.520 38.998 38.460 0.030 0.000 1.284 72 Y HN 0.406 nan 8.280 nan 0.000 0.485 73 R N 0.999 121.385 120.500 -0.190 0.000 2.638 73 R HA -0.073 4.267 4.340 0.000 0.000 0.268 73 R C -0.839 175.212 176.300 -0.416 0.000 1.006 73 R CA 0.403 56.062 56.100 -0.734 0.000 1.088 73 R CB -0.834 28.587 30.300 -1.464 0.000 0.950 73 R HN 1.053 nan 8.270 nan 0.000 0.419 74 Y N -2.893 117.533 120.300 0.209 0.000 4.841 74 Y HA -0.265 4.285 4.550 0.000 0.000 0.242 74 Y C 0.439 176.715 175.900 0.626 0.000 1.002 74 Y CA -0.053 58.294 58.100 0.411 0.000 2.011 74 Y CB -2.450 36.137 38.460 0.212 0.000 1.554 74 Y HN 0.602 nan 8.280 nan 0.000 0.618 75 L N 0.788 122.381 121.223 0.617 0.000 2.416 75 L HA 0.397 4.737 4.340 0.000 0.000 0.272 75 L C -0.241 177.091 176.870 0.769 0.000 1.161 75 L CA 0.056 55.231 54.840 0.558 0.000 0.845 75 L CB 0.323 42.385 42.059 0.004 0.000 1.119 75 L HN 0.186 nan 8.230 nan 0.000 0.464 76 W N 2.760 124.274 121.300 0.356 0.000 2.950 76 W HA 0.373 5.033 4.660 0.000 0.000 0.340 76 W C 0.008 176.728 176.519 0.336 0.000 1.139 76 W CA -1.154 56.386 57.345 0.324 0.000 1.188 76 W CB 1.254 30.920 29.460 0.343 0.000 1.426 76 W HN 0.498 nan 8.180 nan 0.000 0.531 77 S N 1.726 117.766 115.700 0.566 0.000 2.817 77 S HA -0.202 4.268 4.470 0.000 0.000 0.333 77 S C 0.779 175.732 174.600 0.588 0.000 1.227 77 S CA 0.874 59.362 58.200 0.479 0.000 1.027 77 S CB -0.022 63.345 63.200 0.280 0.000 0.732 77 S HN 0.490 nan 8.310 nan 0.000 0.499 78 N N 3.069 122.054 118.700 0.475 0.000 2.270 78 N HA 0.331 5.071 4.740 0.000 0.000 0.198 78 N C 0.288 176.137 175.510 0.566 0.000 1.117 78 N CA 0.064 53.497 53.050 0.640 0.000 0.845 78 N CB 0.681 39.500 38.487 0.554 0.000 0.980 78 N HN 0.547 nan 8.380 nan 0.000 0.486 79 G N -0.249 108.626 108.800 0.124 0.000 2.680 79 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 79 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 79 G C -3.143 171.359 174.900 -0.663 0.000 1.355 79 G CA -1.916 42.866 45.100 -0.530 0.000 0.903 79 G HN -0.205 nan 8.290 nan 0.000 0.474 80 P HA 0.060 nan 4.420 nan 0.000 0.260 80 P C 0.882 177.788 177.300 -0.657 0.000 1.185 80 P CA -0.004 62.527 63.100 -0.949 0.000 0.763 80 P CB 0.759 31.801 31.700 -1.097 0.000 0.776 81 K N 3.116 123.196 120.400 -0.535 0.000 2.286 81 K HA -0.241 4.079 4.320 0.000 0.000 0.203 81 K C 0.923 177.419 176.600 -0.174 0.000 1.045 81 K CA 1.716 57.793 56.287 -0.350 0.000 0.935 81 K CB -0.258 31.892 32.500 -0.584 0.000 0.737 81 K HN 0.190 nan 8.250 nan 0.000 0.460 82 E N 0.561 120.600 120.200 -0.269 0.000 2.204 82 E HA -0.070 4.280 4.350 0.000 0.000 0.194 82 E C 1.460 177.899 176.600 -0.269 0.000 0.989 82 E CA 1.079 57.375 56.400 -0.172 0.000 0.824 82 E CB -0.170 29.439 29.700 -0.152 0.000 0.756 82 E HN 0.379 nan 8.360 nan 0.000 0.477 83 C N 0.354 119.368 119.300 -0.477 0.000 2.539 83 C HA 0.132 4.592 4.460 0.000 0.000 0.271 83 C C 1.599 176.364 174.990 -0.375 0.000 1.412 83 C CA 0.055 58.715 59.018 -0.597 0.000 1.729 83 C CB -1.055 26.012 27.740 -1.122 0.000 1.739 83 C HN 0.467 nan 8.230 nan 0.000 0.570 84 L N -1.617 119.431 121.223 -0.292 0.000 3.410 84 L HA 0.432 4.772 4.340 0.000 0.000 0.309 84 L C 0.132 176.877 176.870 -0.209 0.000 1.254 84 L CA 0.078 54.756 54.840 -0.271 0.000 1.048 84 L CB -0.636 41.119 42.059 -0.507 0.000 1.442 84 L HN 0.096 nan 8.230 nan 0.000 0.615 85 E N 1.664 121.737 120.200 -0.212 0.000 2.384 85 E HA 0.153 4.503 4.350 0.000 0.000 0.266 85 E C -0.783 175.673 176.600 -0.240 0.000 1.012 85 E CA -0.578 55.617 56.400 -0.342 0.000 0.901 85 E CB 0.571 30.138 29.700 -0.221 0.000 0.967 85 E HN 0.242 nan 8.360 nan 0.000 0.435 86 F N 2.507 122.427 119.950 -0.049 0.000 2.578 86 F HA 0.050 4.577 4.527 0.000 0.000 0.381 86 F C 1.327 177.053 175.800 -0.124 0.000 1.069 86 F CA 0.139 58.110 58.000 -0.049 0.000 1.231 86 F CB 0.416 39.395 39.000 -0.036 0.000 1.086 86 F HN 0.602 nan 8.300 nan 0.000 0.564 87 A N 2.193 125.030 122.820 0.029 0.000 2.248 87 A HA -0.097 4.223 4.320 0.000 0.000 0.210 87 A C 1.508 178.986 177.584 -0.176 0.000 1.174 87 A CA 1.389 53.331 52.037 -0.158 0.000 0.750 87 A CB -0.708 18.142 19.000 -0.250 0.000 0.780 87 A HN 0.752 nan 8.150 nan 0.000 0.478 88 D N -3.803 116.547 120.400 -0.083 0.000 2.500 88 D HA 0.093 4.733 4.640 0.000 0.000 0.217 88 D C -0.416 175.950 176.300 0.111 0.000 1.159 88 D CA -0.209 53.757 54.000 -0.057 0.000 0.828 88 D CB -0.179 40.548 40.800 -0.122 0.000 1.039 88 D HN 0.270 nan 8.370 nan 0.000 0.512 89 Y N 1.679 121.983 120.300 0.006 0.000 2.323 89 Y HA 0.255 4.805 4.550 0.000 0.000 0.333 89 Y C -0.681 175.307 175.900 0.148 0.000 1.173 89 Y CA -0.789 57.334 58.100 0.038 0.000 1.342 89 Y CB 0.466 38.884 38.460 -0.070 0.000 1.168 89 Y HN -0.054 nan 8.280 nan 0.000 0.464 90 T N 0.349 114.842 114.554 -0.102 0.000 2.868 90 T HA 0.182 4.532 4.350 0.000 0.000 0.292 90 T C 1.074 175.738 174.700 -0.061 0.000 1.028 90 T CA -0.229 61.833 62.100 -0.064 0.000 1.059 90 T CB 0.647 69.498 68.868 -0.027 0.000 0.991 90 T HN 0.390 nan 8.240 nan 0.000 0.531 91 F N 0.834 120.788 119.950 0.006 0.000 2.120 91 F HA -0.085 4.442 4.527 0.000 0.000 0.300 91 F C 2.317 178.159 175.800 0.070 0.000 1.095 91 F CA 1.574 59.553 58.000 -0.034 0.000 1.249 91 F CB -0.814 38.114 39.000 -0.120 0.000 0.995 91 F HN 0.580 nan 8.300 nan 0.000 0.480 92 D N -0.050 120.464 120.400 0.190 0.000 2.116 92 D HA -0.221 4.419 4.640 0.000 0.000 0.193 92 D C 2.233 178.563 176.300 0.050 0.000 0.998 92 D CA 1.509 55.576 54.000 0.113 0.000 0.836 92 D CB -0.446 40.391 40.800 0.061 0.000 0.951 92 D HN 0.433 nan 8.370 nan 0.000 0.449 93 E N -0.688 119.484 120.200 -0.047 0.000 2.072 93 E HA -0.215 4.135 4.350 0.000 0.000 0.191 93 E C 2.045 178.538 176.600 -0.178 0.000 0.985 93 E CA 0.865 57.180 56.400 -0.141 0.000 0.801 93 E CB 0.047 29.588 29.700 -0.266 0.000 0.750 93 E HN 0.326 nan 8.360 nan 0.000 0.452 94 H N -0.807 118.069 119.070 -0.323 0.000 2.307 94 H HA -0.069 4.487 4.556 0.000 0.000 0.303 94 H C 1.417 176.593 175.328 -0.254 0.000 1.073 94 H CA 2.015 57.853 56.048 -0.350 0.000 1.338 94 H CB -0.270 29.314 29.762 -0.298 0.000 1.389 94 H HN 0.138 nan 8.280 nan 0.000 0.503 95 F N -0.071 119.852 119.950 -0.044 0.000 2.710 95 F HA 0.209 4.736 4.527 0.000 0.000 0.298 95 F C 2.213 177.978 175.800 -0.058 0.000 1.137 95 F CA 0.838 58.790 58.000 -0.081 0.000 1.444 95 F CB -0.224 38.802 39.000 0.043 0.000 1.111 95 F HN 0.451 nan 8.300 nan 0.000 0.580 96 G N 1.030 109.889 108.800 0.100 0.000 2.180 96 G HA2 -0.350 3.610 3.960 0.000 0.000 0.263 96 G HA3 -0.350 3.610 3.960 0.000 0.000 0.263 96 G C 0.114 175.061 174.900 0.080 0.000 0.989 96 G CA 0.951 46.089 45.100 0.064 0.000 0.692 96 G HN 0.574 nan 8.290 nan 0.000 0.526 97 K N -2.021 118.448 120.400 0.116 0.000 2.597 97 K HA 0.676 4.996 4.320 0.000 0.000 0.282 97 K C -3.390 173.242 176.600 0.054 0.000 0.975 97 K CA -1.997 54.331 56.287 0.067 0.000 0.867 97 K CB 0.635 33.161 32.500 0.045 0.000 1.465 97 K HN -0.033 nan 8.250 nan 0.000 0.417 98 P HA 0.280 nan 4.420 nan 0.000 0.272 98 P C -0.755 176.500 177.300 -0.074 0.000 1.223 98 P CA -0.382 62.708 63.100 -0.017 0.000 0.784 98 P CB 0.373 32.064 31.700 -0.015 0.000 0.923 99 I N -2.426 118.063 120.570 -0.134 0.000 3.279 99 I HA 0.837 5.007 4.170 0.000 0.000 0.315 99 I C -0.500 175.525 176.117 -0.153 0.000 1.187 99 I CA -1.541 59.650 61.300 -0.182 0.000 0.953 99 I CB 1.539 39.363 38.000 -0.294 0.000 1.279 99 I HN 0.258 nan 8.210 nan 0.000 0.465 100 A N 1.187 123.937 122.820 -0.116 0.000 2.296 100 A HA 0.512 4.832 4.320 0.000 0.000 0.276 100 A C 1.014 178.567 177.584 -0.052 0.000 1.356 100 A CA 0.280 52.297 52.037 -0.034 0.000 0.825 100 A CB -0.067 18.954 19.000 0.036 0.000 1.308 100 A HN 0.784 nan 8.150 nan 0.000 0.515 101 S N -2.091 113.652 115.700 0.072 0.000 2.503 101 S HA 0.150 4.620 4.470 0.000 0.000 0.217 101 S C -0.632 173.831 174.600 -0.228 0.000 0.999 101 S CA 0.682 58.860 58.200 -0.037 0.000 0.914 101 S CB -0.206 63.091 63.200 0.162 0.000 0.782 101 S HN 0.492 nan 8.310 nan 0.000 0.520 102 Y N 1.342 121.692 120.300 0.084 0.000 2.584 102 Y HA 0.401 4.951 4.550 0.000 0.000 0.358 102 Y C -2.914 172.974 175.900 -0.021 0.000 1.028 102 Y CA -2.905 55.275 58.100 0.134 0.000 1.148 102 Y CB 0.294 38.964 38.460 0.349 0.000 1.126 102 Y HN 0.044 nan 8.280 nan 0.000 0.658 103 P HA 0.097 nan 4.420 nan 0.000 0.269 103 P C -2.478 174.469 177.300 -0.587 0.000 1.209 103 P CA -1.158 61.485 63.100 -0.762 0.000 0.776 103 P CB 0.401 31.703 31.700 -0.663 0.000 0.876 104 P HA 0.113 nan 4.420 nan 0.000 0.272 104 P C 1.164 178.434 177.300 -0.051 0.000 1.230 104 P CA -0.250 62.523 63.100 -0.545 0.000 0.788 104 P CB 0.493 31.813 31.700 -0.633 0.000 0.949 105 R N 1.314 121.960 120.500 0.243 0.000 2.189 105 R HA -0.298 4.042 4.340 0.000 0.000 0.252 105 R C 1.862 178.412 176.300 0.417 0.000 1.134 105 R CA 2.421 58.785 56.100 0.441 0.000 0.954 105 R CB -0.598 29.884 30.300 0.304 0.000 0.890 105 R HN 0.594 nan 8.270 nan 0.000 0.443 106 E N -0.567 119.807 120.200 0.289 0.000 2.204 106 E HA -0.133 4.217 4.350 0.000 0.000 0.195 106 E C 1.834 178.664 176.600 0.383 0.000 0.990 106 E CA 1.093 57.737 56.400 0.407 0.000 0.821 106 E CB 0.226 30.110 29.700 0.307 0.000 0.750 106 E HN 0.234 nan 8.360 nan 0.000 0.477 107 V N 0.751 120.779 119.914 0.190 0.000 2.346 107 V HA -0.192 3.928 4.120 0.000 0.000 0.244 107 V C 2.278 178.558 176.094 0.310 0.000 1.037 107 V CA 1.071 63.470 62.300 0.165 0.000 1.029 107 V CB -0.259 31.414 31.823 -0.250 0.000 0.663 107 V HN 0.321 nan 8.190 nan 0.000 0.454 108 L N -1.459 119.888 121.223 0.207 0.000 2.093 108 L HA -0.171 4.169 4.340 0.000 0.000 0.208 108 L C 2.350 179.329 176.870 0.183 0.000 1.085 108 L CA 1.694 56.638 54.840 0.174 0.000 0.755 108 L CB -0.521 41.452 42.059 -0.143 0.000 0.904 108 L HN 0.525 nan 8.230 nan 0.000 0.435 109 W N 1.847 123.193 121.300 0.077 0.000 2.317 109 W HA -0.308 4.352 4.660 0.000 0.000 0.318 109 W C 2.212 178.780 176.519 0.080 0.000 1.227 109 W CA 2.057 59.472 57.345 0.118 0.000 1.269 109 W CB -0.552 29.068 29.460 0.266 0.000 1.155 109 W HN 0.257 nan 8.180 nan 0.000 0.484 110 D N -2.018 118.469 120.400 0.145 0.000 2.149 110 D HA -0.310 4.330 4.640 0.000 0.000 0.198 110 D C 2.128 178.313 176.300 -0.191 0.000 0.990 110 D CA 1.885 55.859 54.000 -0.043 0.000 0.839 110 D CB -0.577 40.360 40.800 0.228 0.000 0.948 110 D HN 0.236 nan 8.370 nan 0.000 0.460 111 Y N 1.323 121.461 120.300 -0.271 0.000 2.184 111 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 111 Y C 2.002 177.674 175.900 -0.380 0.000 1.129 111 Y CA 1.659 59.407 58.100 -0.587 0.000 1.144 111 Y CB -0.601 37.807 38.460 -0.086 0.000 0.995 111 Y HN 0.176 nan 8.280 nan 0.000 0.513 112 I N -1.130 119.210 120.570 -0.384 0.000 2.286 112 I HA -0.242 3.928 4.170 0.000 0.000 0.248 112 I C 1.934 177.688 176.117 -0.604 0.000 1.115 112 I CA 1.795 62.811 61.300 -0.474 0.000 1.392 112 I CB -0.614 37.115 38.000 -0.450 0.000 1.065 112 I HN 0.086 nan 8.210 nan 0.000 0.418 113 K N 1.651 121.697 120.400 -0.590 0.000 2.148 113 K HA -0.012 4.308 4.320 0.000 0.000 0.204 113 K C 2.274 178.515 176.600 -0.600 0.000 1.050 113 K CA 1.288 57.143 56.287 -0.721 0.000 0.942 113 K CB -0.460 31.712 32.500 -0.545 0.000 0.724 113 K HN 0.591 nan 8.250 nan 0.000 0.446 114 G N 1.662 110.136 108.800 -0.543 0.000 2.440 114 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 114 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 114 G C 1.487 175.964 174.900 -0.705 0.000 1.154 114 G CA 0.780 45.655 45.100 -0.374 0.000 0.767 114 G HN 0.249 nan 8.290 nan 0.000 0.552 115 R N 0.220 119.968 120.500 -1.253 0.000 2.096 115 R HA -0.068 4.272 4.340 0.000 0.000 0.235 115 R C 2.674 178.497 176.300 -0.795 0.000 1.127 115 R CA 1.844 57.059 56.100 -1.474 0.000 0.968 115 R CB -0.240 29.159 30.300 -1.502 0.000 0.861 115 R HN 0.409 nan 8.270 nan 0.000 0.440 116 V N -2.596 116.889 119.914 -0.714 0.000 3.052 116 V HA 0.034 4.154 4.120 0.000 0.000 0.254 116 V C 1.519 177.488 176.094 -0.208 0.000 1.100 116 V CA 1.077 63.060 62.300 -0.529 0.000 1.112 116 V CB -0.145 31.171 31.823 -0.846 0.000 0.738 116 V HN 0.212 nan 8.190 nan 0.000 0.469 117 E N 0.995 121.086 120.200 -0.181 0.000 2.046 117 E HA -0.145 4.205 4.350 0.000 0.000 0.190 117 E C 2.205 178.795 176.600 -0.016 0.000 0.982 117 E CA 1.256 57.684 56.400 0.046 0.000 0.800 117 E CB -0.191 29.541 29.700 0.054 0.000 0.756 117 E HN 0.609 nan 8.360 nan 0.000 0.449 118 K N 0.677 121.015 120.400 -0.104 0.000 2.044 118 K HA -0.184 4.136 4.320 0.000 0.000 0.210 118 K C 1.974 178.538 176.600 -0.059 0.000 1.049 118 K CA 1.457 57.703 56.287 -0.067 0.000 0.927 118 K CB -0.133 32.309 32.500 -0.097 0.000 0.713 118 K HN 0.102 nan 8.250 nan 0.000 0.443 119 A N -0.101 122.657 122.820 -0.104 0.000 2.168 119 A HA 0.108 4.428 4.320 0.000 0.000 0.215 119 A C 1.460 179.043 177.584 -0.002 0.000 1.152 119 A CA 1.190 53.189 52.037 -0.064 0.000 0.716 119 A CB -0.490 18.442 19.000 -0.112 0.000 0.794 119 A HN 0.620 nan 8.150 nan 0.000 0.465 120 G N -1.188 107.623 108.800 0.019 0.000 2.155 120 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 120 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 120 G C 0.997 175.917 174.900 0.033 0.000 0.983 120 G CA 1.051 46.166 45.100 0.025 0.000 0.676 120 G HN 1.589 nan 8.290 nan 0.000 0.528 121 V N -2.015 117.978 119.914 0.132 0.000 3.573 121 V HA 0.307 4.427 4.120 0.000 0.000 0.270 121 V C 2.260 178.495 176.094 0.235 0.000 1.221 121 V CA 1.710 64.150 62.300 0.234 0.000 1.163 121 V CB -0.283 31.728 31.823 0.314 0.000 0.847 121 V HN 0.425 nan 8.190 nan 0.000 0.468 122 R N 2.291 122.924 120.500 0.221 0.000 2.117 122 R HA -0.221 4.119 4.340 0.000 0.000 0.243 122 R C 2.333 178.587 176.300 -0.077 0.000 1.143 122 R CA 2.247 58.366 56.100 0.032 0.000 0.968 122 R CB -0.222 29.981 30.300 -0.161 0.000 0.863 122 R HN 0.832 nan 8.270 nan 0.000 0.444 123 K N -1.243 119.050 120.400 -0.179 0.000 2.360 123 K HA -0.171 4.149 4.320 0.000 0.000 0.201 123 K C 1.005 177.428 176.600 -0.294 0.000 1.046 123 K CA 1.504 57.630 56.287 -0.268 0.000 0.940 123 K CB -0.239 32.045 32.500 -0.360 0.000 0.748 123 K HN 0.251 nan 8.250 nan 0.000 0.465 124 Y N 1.315 121.557 120.300 -0.098 0.000 2.523 124 Y HA 0.264 4.814 4.550 0.000 0.000 0.279 124 Y C 0.733 176.492 175.900 -0.235 0.000 1.139 124 Y CA -0.359 57.651 58.100 -0.150 0.000 1.296 124 Y CB 0.178 38.552 38.460 -0.142 0.000 1.045 124 Y HN -0.050 nan 8.280 nan 0.000 0.538 125 I N 1.390 121.869 120.570 -0.151 0.000 2.353 125 I HA 0.247 4.417 4.170 0.000 0.000 0.293 125 I C -0.083 175.777 176.117 -0.429 0.000 0.992 125 I CA -0.566 60.494 61.300 -0.400 0.000 1.268 125 I CB 1.180 38.771 38.000 -0.681 0.000 1.387 125 I HN -0.122 nan 8.210 nan 0.000 0.478 126 R N 6.152 126.407 120.500 -0.408 0.000 2.233 126 R HA 0.404 4.744 4.340 0.000 0.000 0.334 126 R C -0.939 175.245 176.300 -0.194 0.000 1.037 126 R CA -0.494 55.487 56.100 -0.197 0.000 0.920 126 R CB 0.482 30.755 30.300 -0.043 0.000 1.137 126 R HN 0.344 nan 8.270 nan 0.000 0.492 127 F N 1.429 121.391 119.950 0.019 0.000 2.399 127 F HA 0.024 4.551 4.527 0.000 0.000 0.313 127 F C 1.615 177.458 175.800 0.072 0.000 1.202 127 F CA -0.162 57.857 58.000 0.031 0.000 1.192 127 F CB 0.319 39.310 39.000 -0.015 0.000 1.256 127 F HN 0.507 nan 8.300 nan 0.000 0.558 128 N N -0.330 118.552 118.700 0.303 0.000 2.714 128 N HA -0.203 4.537 4.740 0.000 0.000 0.250 128 N C -1.076 174.565 175.510 0.218 0.000 1.117 128 N CA 0.977 54.169 53.050 0.236 0.000 0.719 128 N CB -1.187 37.424 38.487 0.207 0.000 1.081 128 N HN 0.611 nan 8.380 nan 0.000 0.557 129 T N -0.065 114.591 114.554 0.171 0.000 2.815 129 T HA 0.729 5.079 4.350 0.000 0.000 0.289 129 T C -0.098 174.620 174.700 0.029 0.000 1.000 129 T CA 0.008 62.159 62.100 0.084 0.000 0.958 129 T CB 1.535 70.500 68.868 0.161 0.000 0.944 129 T HN 0.386 nan 8.240 nan 0.000 0.442 130 A N 3.240 126.038 122.820 -0.037 0.000 2.290 130 A HA 0.687 5.007 4.320 0.000 0.000 0.310 130 A C 0.176 177.642 177.584 -0.197 0.000 1.202 130 A CA -0.580 51.433 52.037 -0.040 0.000 0.837 130 A CB 0.487 19.539 19.000 0.087 0.000 1.139 130 A HN 0.694 nan 8.150 nan 0.000 0.509 131 V N 4.518 124.282 119.914 -0.251 0.000 2.508 131 V HA 0.151 4.271 4.120 0.000 0.000 0.281 131 V C 1.156 177.155 176.094 -0.159 0.000 1.041 131 V CA 0.060 62.127 62.300 -0.389 0.000 1.016 131 V CB 0.680 32.120 31.823 -0.639 0.000 0.984 131 V HN 1.025 nan 8.190 nan 0.000 0.478 132 R N 1.750 122.183 120.500 -0.112 0.000 2.191 132 R HA 0.237 4.577 4.340 0.000 0.000 0.196 132 R C 0.114 176.494 176.300 0.134 0.000 0.991 132 R CA 0.288 56.404 56.100 0.027 0.000 1.075 132 R CB 0.428 30.718 30.300 -0.015 0.000 1.040 132 R HN 0.723 nan 8.270 nan 0.000 0.526 133 H N -0.697 118.388 119.070 0.025 0.000 3.085 133 H HA 0.400 4.956 4.556 0.000 0.000 0.356 133 H C -1.654 173.714 175.328 0.066 0.000 1.178 133 H CA -0.712 55.384 56.048 0.080 0.000 1.214 133 H CB 1.813 31.598 29.762 0.038 0.000 1.881 133 H HN -0.267 nan 8.280 nan 0.000 0.538 134 V N 4.230 124.420 119.914 0.460 0.000 2.577 134 V HA 0.376 4.496 4.120 0.000 0.000 0.303 134 V C -0.385 175.846 176.094 0.229 0.000 1.042 134 V CA -0.648 61.817 62.300 0.274 0.000 0.872 134 V CB 1.902 33.896 31.823 0.285 0.000 0.998 134 V HN 0.703 nan 8.190 nan 0.000 0.423 135 E N 3.098 123.394 120.200 0.160 0.000 2.272 135 E HA 0.508 4.858 4.350 0.000 0.000 0.269 135 E C -1.685 175.047 176.600 0.220 0.000 0.877 135 E CA -0.677 55.772 56.400 0.081 0.000 0.755 135 E CB 2.943 32.552 29.700 -0.151 0.000 1.192 135 E HN 0.536 nan 8.360 nan 0.000 0.422 136 F N 3.398 123.334 119.950 -0.024 0.000 2.415 136 F HA 0.358 4.885 4.527 0.000 0.000 0.348 136 F C -0.555 175.124 175.800 -0.201 0.000 1.119 136 F CA -0.870 56.975 58.000 -0.259 0.000 1.069 136 F CB 0.763 39.531 39.000 -0.388 0.000 1.124 136 F HN 0.290 nan 8.300 nan 0.000 0.472 137 N N 6.383 124.576 118.700 -0.844 0.000 2.426 137 N HA 0.056 4.796 4.740 0.000 0.000 0.257 137 N C 0.757 175.753 175.510 -0.856 0.000 1.002 137 N CA -0.299 52.379 53.050 -0.620 0.000 0.942 137 N CB 1.395 39.651 38.487 -0.384 0.000 1.112 137 N HN 0.661 nan 8.380 nan 0.000 0.499 138 E N 1.408 121.291 120.200 -0.528 0.000 2.160 138 E HA -0.163 4.187 4.350 0.000 0.000 0.195 138 E C 0.432 176.863 176.600 -0.282 0.000 0.991 138 E CA 1.308 57.491 56.400 -0.363 0.000 0.810 138 E CB 0.252 29.870 29.700 -0.136 0.000 0.742 138 E HN 0.515 nan 8.360 nan 0.000 0.466 139 D N -0.351 119.901 120.400 -0.247 0.000 2.137 139 D HA -0.063 4.577 4.640 0.000 0.000 0.202 139 D C 1.961 178.157 176.300 -0.173 0.000 0.970 139 D CA 1.476 55.376 54.000 -0.165 0.000 0.837 139 D CB -0.159 40.561 40.800 -0.133 0.000 0.981 139 D HN 0.160 nan 8.370 nan 0.000 0.475 140 S N -0.306 115.254 115.700 -0.233 0.000 2.524 140 S HA -0.020 4.450 4.470 0.000 0.000 0.216 140 S C 0.765 175.232 174.600 -0.221 0.000 0.987 140 S CA -0.071 58.012 58.200 -0.196 0.000 0.909 140 S CB 0.275 63.370 63.200 -0.175 0.000 0.781 140 S HN 0.049 nan 8.310 nan 0.000 0.521 141 Q N 1.416 121.000 119.800 -0.360 0.000 2.475 141 Q HA -0.149 4.191 4.340 0.000 0.000 0.280 141 Q C 0.010 175.861 176.000 -0.247 0.000 1.234 141 Q CA 1.397 57.005 55.803 -0.325 0.000 0.873 141 Q CB -2.795 25.920 28.738 -0.039 0.000 1.256 141 Q HN 0.934 nan 8.270 nan 0.000 0.475 142 T N -3.646 110.653 114.554 -0.424 0.000 2.926 142 T HA 0.803 5.153 4.350 0.000 0.000 0.289 142 T C -0.243 174.325 174.700 -0.220 0.000 1.054 142 T CA -0.802 61.201 62.100 -0.162 0.000 1.015 142 T CB 1.526 70.352 68.868 -0.070 0.000 1.167 142 T HN 0.081 nan 8.240 nan 0.000 0.526 143 F N 0.449 120.525 119.950 0.210 0.000 2.450 143 F HA 0.555 5.082 4.527 0.000 0.000 0.332 143 F C 0.863 176.774 175.800 0.185 0.000 1.093 143 F CA -0.675 57.481 58.000 0.260 0.000 1.003 143 F CB 2.172 41.376 39.000 0.340 0.000 1.151 143 F HN 0.540 nan 8.300 nan 0.000 0.474 144 T N 2.944 117.664 114.554 0.277 0.000 2.758 144 T HA 0.485 4.835 4.350 0.000 0.000 0.285 144 T C -0.634 174.183 174.700 0.195 0.000 0.981 144 T CA -0.517 61.698 62.100 0.191 0.000 0.965 144 T CB 1.007 69.906 68.868 0.052 0.000 0.927 144 T HN 0.234 nan 8.240 nan 0.000 0.448 145 V N 4.629 124.688 119.914 0.241 0.000 2.357 145 V HA 0.375 4.495 4.120 0.000 0.000 0.284 145 V C 0.354 176.430 176.094 -0.030 0.000 1.018 145 V CA -0.686 61.672 62.300 0.096 0.000 0.841 145 V CB 1.455 33.321 31.823 0.071 0.000 0.991 145 V HN 0.928 nan 8.190 nan 0.000 0.437 146 T N 5.289 119.782 114.554 -0.102 0.000 2.767 146 T HA 0.653 5.003 4.350 0.000 0.000 0.284 146 T C -0.196 174.304 174.700 -0.334 0.000 0.973 146 T CA -0.377 61.620 62.100 -0.172 0.000 0.996 146 T CB 1.468 70.303 68.868 -0.056 0.000 0.927 146 T HN 0.711 nan 8.240 nan 0.000 0.456 147 V N 1.632 121.226 119.914 -0.532 0.000 3.078 147 V HA 0.700 4.820 4.120 0.000 0.000 0.311 147 V C -1.043 174.725 176.094 -0.543 0.000 1.138 147 V CA -1.308 60.621 62.300 -0.617 0.000 1.007 147 V CB 2.146 33.414 31.823 -0.924 0.000 1.045 147 V HN 0.813 nan 8.190 nan 0.000 0.432 148 Q N 1.799 121.351 119.800 -0.414 0.000 2.372 148 Q HA 0.350 4.690 4.340 0.000 0.000 0.259 148 Q C -1.022 174.725 176.000 -0.422 0.000 0.993 148 Q CA -0.433 55.128 55.803 -0.404 0.000 0.854 148 Q CB 1.314 29.797 28.738 -0.425 0.000 1.231 148 Q HN 0.943 nan 8.270 nan 0.000 0.462 149 D N 2.515 122.775 120.400 -0.233 0.000 2.336 149 D HA 0.011 4.651 4.640 0.000 0.000 0.249 149 D C 0.256 176.498 176.300 -0.097 0.000 1.213 149 D CA 0.093 54.059 54.000 -0.056 0.000 0.870 149 D CB 0.696 41.611 40.800 0.191 0.000 1.076 149 D HN 0.673 nan 8.370 nan 0.000 0.483 150 H N 2.405 121.517 119.070 0.071 0.000 2.548 150 H HA 0.015 4.571 4.556 0.000 0.000 0.268 150 H C 1.258 176.624 175.328 0.064 0.000 0.975 150 H CA 0.577 56.660 56.048 0.058 0.000 1.195 150 H CB 0.417 30.207 29.762 0.047 0.000 1.397 150 H HN 0.403 nan 8.280 nan 0.000 0.572 151 T N 0.001 114.653 114.554 0.163 0.000 2.770 151 T HA -0.104 4.246 4.350 0.000 0.000 0.263 151 T C 2.200 176.959 174.700 0.097 0.000 1.039 151 T CA 1.939 64.112 62.100 0.121 0.000 1.142 151 T CB -0.194 68.738 68.868 0.108 0.000 0.868 151 T HN 0.544 nan 8.240 nan 0.000 0.435 152 T N -0.880 113.729 114.554 0.092 0.000 3.081 152 T HA 0.113 4.463 4.350 0.000 0.000 0.255 152 T C 0.571 175.314 174.700 0.072 0.000 1.113 152 T CA 0.612 62.758 62.100 0.075 0.000 1.082 152 T CB -0.313 68.600 68.868 0.075 0.000 0.939 152 T HN 0.264 nan 8.240 nan 0.000 0.506 153 D N 0.714 121.160 120.400 0.075 0.000 2.746 153 D HA -0.129 4.511 4.640 0.000 0.000 0.241 153 D C -0.861 175.465 176.300 0.043 0.000 1.140 153 D CA 0.802 54.840 54.000 0.063 0.000 0.707 153 D CB -1.481 39.369 40.800 0.083 0.000 1.034 153 D HN 0.504 nan 8.370 nan 0.000 0.423 154 T N 1.041 115.618 114.554 0.038 0.000 2.909 154 T HA 0.657 5.007 4.350 0.000 0.000 0.299 154 T C 0.094 174.821 174.700 0.045 0.000 1.073 154 T CA -0.606 61.536 62.100 0.071 0.000 0.999 154 T CB 1.363 70.307 68.868 0.126 0.000 1.098 154 T HN 0.150 nan 8.240 nan 0.000 0.477 155 I N 3.789 124.380 120.570 0.036 0.000 2.433 155 I HA 0.618 4.788 4.170 0.000 0.000 0.292 155 I C -1.043 175.108 176.117 0.057 0.000 1.001 155 I CA -0.952 60.320 61.300 -0.047 0.000 1.119 155 I CB 1.359 39.326 38.000 -0.054 0.000 1.289 155 I HN 0.724 nan 8.210 nan 0.000 0.438 156 Y N 3.744 124.028 120.300 -0.027 0.000 2.638 156 Y HA 0.773 5.323 4.550 0.000 0.000 0.335 156 Y C -0.819 175.076 175.900 -0.007 0.000 1.155 156 Y CA -1.181 56.914 58.100 -0.008 0.000 1.046 156 Y CB 1.106 39.572 38.460 0.009 0.000 1.303 156 Y HN 0.531 nan 8.280 nan 0.000 0.460 157 S N 1.301 117.163 115.700 0.270 0.000 2.704 157 S HA 1.030 5.500 4.470 0.000 0.000 0.296 157 S C -1.078 173.684 174.600 0.271 0.000 1.138 157 S CA -0.328 57.986 58.200 0.191 0.000 0.875 157 S CB 1.838 65.081 63.200 0.071 0.000 1.151 157 S HN 1.956 nan 8.310 nan 0.000 0.500 158 A N -0.022 122.935 122.820 0.229 0.000 2.604 158 A HA 0.882 5.202 4.320 0.000 0.000 0.295 158 A C -0.648 176.972 177.584 0.060 0.000 1.067 158 A CA -0.454 51.661 52.037 0.130 0.000 0.683 158 A CB 0.851 19.974 19.000 0.205 0.000 1.281 158 A HN 1.886 nan 8.150 nan 0.000 0.407 159 A N 0.486 123.190 122.820 -0.193 0.000 2.312 159 A HA 0.942 5.262 4.320 0.000 0.000 0.328 159 A C -1.047 176.309 177.584 -0.379 0.000 1.158 159 A CA -0.281 51.694 52.037 -0.103 0.000 0.821 159 A CB 0.322 19.270 19.000 -0.085 0.000 1.170 159 A HN 1.044 nan 8.150 nan 0.000 0.490 160 F N -0.357 119.692 119.950 0.165 0.000 2.619 160 F HA 0.323 4.850 4.527 0.000 0.000 0.308 160 F C 0.559 176.504 175.800 0.240 0.000 1.097 160 F CA -0.625 57.481 58.000 0.177 0.000 0.953 160 F CB 2.319 41.424 39.000 0.175 0.000 1.287 160 F HN 0.660 nan 8.300 nan 0.000 0.446 161 D N 0.617 121.237 120.400 0.366 0.000 2.305 161 D HA 0.008 4.648 4.640 0.000 0.000 0.206 161 D C -0.582 175.732 176.300 0.024 0.000 0.974 161 D CA 1.383 55.482 54.000 0.166 0.000 0.871 161 D CB 0.482 41.336 40.800 0.091 0.000 0.947 161 D HN 0.304 nan 8.370 nan 0.000 0.516 162 Y N -0.974 119.558 120.300 0.387 0.000 2.625 162 Y HA 0.396 4.946 4.550 0.000 0.000 0.338 162 Y C -0.529 175.307 175.900 -0.106 0.000 1.123 162 Y CA -1.068 57.181 58.100 0.249 0.000 1.046 162 Y CB 2.093 40.703 38.460 0.250 0.000 1.299 162 Y HN -0.439 nan 8.280 nan 0.000 0.464 163 V N 2.228 121.987 119.914 -0.258 0.000 2.623 163 V HA 0.459 4.579 4.120 0.000 0.000 0.304 163 V C -1.250 174.450 176.094 -0.657 0.000 1.054 163 V CA -0.887 61.047 62.300 -0.610 0.000 0.882 163 V CB 1.919 33.163 31.823 -0.966 0.000 1.002 163 V HN 0.514 nan 8.190 nan 0.000 0.424 164 V N 3.682 123.296 119.914 -0.501 0.000 2.328 164 V HA 0.279 4.399 4.120 0.000 0.000 0.278 164 V C 0.260 176.063 176.094 -0.485 0.000 1.021 164 V CA -0.503 61.541 62.300 -0.426 0.000 0.838 164 V CB 1.324 32.990 31.823 -0.263 0.000 0.999 164 V HN 1.000 nan 8.190 nan 0.000 0.447 165 C N 6.019 124.942 119.300 -0.628 0.000 2.499 165 C HA 0.436 4.896 4.460 0.000 0.000 0.386 165 C C 0.972 175.922 174.990 -0.067 0.000 1.293 165 C CA -0.108 58.693 59.018 -0.362 0.000 1.884 165 C CB -1.047 26.427 27.740 -0.442 0.000 2.509 165 C HN 1.012 nan 8.230 nan 0.000 0.566 166 C N 4.600 123.890 119.300 -0.017 0.000 3.025 166 C HA 0.205 4.665 4.460 0.000 0.000 0.240 166 C C 1.578 176.602 174.990 0.056 0.000 2.061 166 C CA -0.192 58.838 59.018 0.020 0.000 1.571 166 C CB -1.583 26.126 27.740 -0.053 0.000 3.075 166 C HN 0.996 nan 8.230 nan 0.000 0.479 167 T N -1.951 112.712 114.554 0.182 0.000 3.105 167 T HA 0.473 4.823 4.350 0.000 0.000 0.253 167 T C 0.968 175.769 174.700 0.169 0.000 1.047 167 T CA 0.718 62.914 62.100 0.159 0.000 0.944 167 T CB 0.227 69.286 68.868 0.318 0.000 1.016 167 T HN 1.149 nan 8.240 nan 0.000 0.544 168 G N 2.253 111.147 108.800 0.158 0.000 2.787 168 G HA2 -0.086 3.874 3.960 0.000 0.000 0.685 168 G HA3 -0.086 3.874 3.960 0.000 0.000 0.685 168 G C -0.211 174.672 174.900 -0.029 0.000 1.437 168 G CA -0.084 45.053 45.100 0.061 0.000 0.872 168 G HN 1.141 nan 8.290 nan 0.000 0.566 169 H N -2.373 116.452 119.070 -0.408 0.000 2.865 169 H HA 0.595 5.151 4.556 0.000 0.000 0.247 169 H C 0.025 174.902 175.328 -0.752 0.000 1.181 169 H CA -0.500 55.136 56.048 -0.686 0.000 0.975 169 H CB 0.175 29.301 29.762 -1.061 0.000 1.899 169 H HN 0.422 nan 8.280 nan 0.000 0.651 170 F N 0.669 120.292 119.950 -0.546 0.000 2.679 170 F HA 0.480 5.007 4.527 0.000 0.000 0.354 170 F C 0.653 175.801 175.800 -1.087 0.000 1.423 170 F CA -0.517 56.917 58.000 -0.942 0.000 1.141 170 F CB 1.236 39.736 39.000 -0.835 0.000 1.168 170 F HN 0.216 nan 8.300 nan 0.000 0.530 171 S N -1.391 114.016 115.700 -0.487 0.000 2.691 171 S HA 0.094 4.564 4.470 0.000 0.000 0.258 171 S C 0.686 175.081 174.600 -0.342 0.000 1.078 171 S CA 0.157 58.100 58.200 -0.427 0.000 1.000 171 S CB 0.675 63.634 63.200 -0.402 0.000 0.942 171 S HN 0.160 nan 8.310 nan 0.000 0.521 172 T N 4.922 119.415 114.554 -0.102 0.000 2.743 172 T HA 0.441 4.791 4.350 0.000 0.000 0.292 172 T C -2.928 171.761 174.700 -0.018 0.000 0.972 172 T CA -1.418 60.603 62.100 -0.132 0.000 0.967 172 T CB 1.451 70.239 68.868 -0.132 0.000 0.926 172 T HN -0.020 nan 8.240 nan 0.000 0.459 173 P HA 0.171 nan 4.420 nan 0.000 0.280 173 P C -1.001 176.097 177.300 -0.337 0.000 1.244 173 P CA -0.592 62.132 63.100 -0.627 0.000 0.784 173 P CB 0.280 31.364 31.700 -1.027 0.000 0.913 174 Y N 4.312 124.413 120.300 -0.330 0.000 2.359 174 Y HA 0.323 4.873 4.550 0.000 0.000 0.334 174 Y C -0.339 175.533 175.900 -0.046 0.000 1.058 174 Y CA -0.127 57.903 58.100 -0.117 0.000 1.244 174 Y CB 0.445 38.904 38.460 -0.002 0.000 1.187 174 Y HN 0.079 nan 8.280 nan 0.000 0.510 175 V N 9.044 128.627 119.914 -0.551 0.000 2.467 175 V HA 0.260 4.380 4.120 0.000 0.000 0.260 175 V C -2.178 173.694 176.094 -0.370 0.000 0.963 175 V CA -1.414 60.718 62.300 -0.281 0.000 0.856 175 V CB 0.347 32.088 31.823 -0.136 0.000 1.087 175 V HN 0.720 nan 8.190 nan 0.000 0.467 176 P HA 0.307 nan 4.420 nan 0.000 0.274 176 P C -0.390 176.776 177.300 -0.223 0.000 1.237 176 P CA -0.143 62.698 63.100 -0.432 0.000 0.793 176 P CB 1.505 32.943 31.700 -0.437 0.000 0.977 177 E N 0.620 120.614 120.200 -0.344 0.000 2.231 177 E HA 0.420 4.770 4.350 0.000 0.000 0.277 177 E C -1.164 174.957 176.600 -0.799 0.000 0.999 177 E CA -0.498 55.707 56.400 -0.325 0.000 0.827 177 E CB 0.451 30.016 29.700 -0.225 0.000 1.101 177 E HN 0.241 nan 8.360 nan 0.000 0.393 178 F N 1.408 120.688 119.950 -1.117 0.000 2.538 178 F HA 0.239 4.766 4.527 0.000 0.000 0.325 178 F C 0.536 175.860 175.800 -0.794 0.000 1.066 178 F CA -0.916 56.499 58.000 -0.974 0.000 0.946 178 F CB 1.455 39.817 39.000 -1.063 0.000 1.199 178 F HN 0.407 nan 8.300 nan 0.000 0.473 179 E N 0.797 120.846 120.200 -0.251 0.000 2.480 179 E HA 0.267 4.617 4.350 0.000 0.000 0.258 179 E C 0.876 177.404 176.600 -0.120 0.000 0.984 179 E CA 1.201 57.502 56.400 -0.164 0.000 0.930 179 E CB 0.264 29.895 29.700 -0.116 0.000 0.936 179 E HN 0.902 nan 8.360 nan 0.000 0.466 180 G N 4.463 113.244 108.800 -0.031 0.000 2.176 180 G HA2 -0.273 3.687 3.960 0.000 0.000 0.232 180 G HA3 -0.273 3.687 3.960 0.000 0.000 0.232 180 G C 0.532 175.586 174.900 0.257 0.000 0.986 180 G CA 0.099 45.249 45.100 0.082 0.000 0.643 180 G HN 0.576 nan 8.290 nan 0.000 0.522 181 F N 2.206 122.193 119.950 0.062 0.000 2.250 181 F HA -0.026 4.501 4.527 0.000 0.000 0.301 181 F C 2.582 178.451 175.800 0.115 0.000 1.077 181 F CA 1.585 59.636 58.000 0.085 0.000 1.348 181 F CB -0.146 38.895 39.000 0.068 0.000 1.040 181 F HN 0.566 nan 8.300 nan 0.000 0.509 182 E N 0.212 120.572 120.200 0.266 0.000 2.511 182 E HA -0.129 4.221 4.350 0.000 0.000 0.196 182 E C 1.323 178.005 176.600 0.136 0.000 1.066 182 E CA 0.688 57.187 56.400 0.165 0.000 0.871 182 E CB -0.259 29.507 29.700 0.110 0.000 0.863 182 E HN 0.315 nan 8.360 nan 0.000 0.520 183 K N -0.439 120.064 120.400 0.172 0.000 2.399 183 K HA 0.168 4.488 4.320 0.000 0.000 0.196 183 K C 0.199 176.901 176.600 0.170 0.000 1.117 183 K CA -0.425 55.944 56.287 0.137 0.000 0.965 183 K CB 0.272 32.840 32.500 0.113 0.000 0.983 183 K HN -0.015 nan 8.250 nan 0.000 0.531 184 F N 1.185 121.182 119.950 0.078 0.000 2.629 184 F HA 0.026 4.553 4.527 0.000 0.000 0.377 184 F C 1.234 177.048 175.800 0.024 0.000 1.101 184 F CA 0.274 58.307 58.000 0.055 0.000 1.301 184 F CB 0.971 40.003 39.000 0.054 0.000 1.062 184 F HN 0.094 nan 8.300 nan 0.000 0.583 185 G N 4.272 112.646 108.800 -0.710 0.000 2.887 185 G HA2 0.258 4.218 3.960 0.000 0.000 0.211 185 G HA3 0.258 4.218 3.960 0.000 0.000 0.211 185 G C 0.661 175.184 174.900 -0.628 0.000 1.152 185 G CA 0.310 45.112 45.100 -0.497 0.000 0.769 185 G HN 1.014 nan 8.290 nan 0.000 0.541 186 G N -0.329 107.676 108.800 -1.325 0.000 2.588 186 G HA2 0.439 4.399 3.960 0.000 0.000 0.281 186 G HA3 0.439 4.399 3.960 0.000 0.000 0.281 186 G C -0.186 174.688 174.900 -0.042 0.000 1.236 186 G CA -0.873 43.889 45.100 -0.562 0.000 0.969 186 G HN 0.346 nan 8.290 nan 0.000 0.504 187 R N -0.669 119.908 120.500 0.129 0.000 2.543 187 R HA 0.314 4.654 4.340 0.000 0.000 0.277 187 R C -0.392 176.029 176.300 0.201 0.000 1.074 187 R CA -0.072 56.124 56.100 0.161 0.000 1.076 187 R CB 0.192 30.594 30.300 0.170 0.000 0.993 187 R HN 0.335 nan 8.270 nan 0.000 0.459 188 I N 7.166 127.784 120.570 0.080 0.000 2.436 188 I HA 0.341 4.511 4.170 0.000 0.000 0.289 188 I C -0.495 175.609 176.117 -0.021 0.000 1.010 188 I CA -0.952 60.306 61.300 -0.071 0.000 1.098 188 I CB 1.522 39.361 38.000 -0.268 0.000 1.266 188 I HN 0.595 nan 8.210 nan 0.000 0.434 189 L N 3.140 124.353 121.223 -0.016 0.000 2.479 189 L HA 0.651 4.991 4.340 0.000 0.000 0.255 189 L C -1.052 175.848 176.870 0.051 0.000 1.026 189 L CA -0.840 54.037 54.840 0.061 0.000 0.842 189 L CB 2.330 44.470 42.059 0.134 0.000 1.444 189 L HN 0.488 nan 8.230 nan 0.000 0.409 190 H N 0.620 119.708 119.070 0.031 0.000 2.502 190 H HA 0.501 5.057 4.556 0.000 0.000 0.338 190 H C 0.700 176.070 175.328 0.070 0.000 1.155 190 H CA 0.232 56.290 56.048 0.017 0.000 1.237 190 H CB 2.467 32.237 29.762 0.014 0.000 1.534 190 H HN 0.958 nan 8.280 nan 0.000 0.523 191 A N 3.011 125.608 122.820 -0.371 0.000 1.958 191 A HA -0.311 4.009 4.320 0.000 0.000 0.221 191 A C 2.030 179.830 177.584 0.359 0.000 1.178 191 A CA 2.283 54.288 52.037 -0.053 0.000 0.642 191 A CB -1.147 17.761 19.000 -0.153 0.000 0.816 191 A HN 0.940 nan 8.150 nan 0.000 0.453 192 H N 0.018 119.424 119.070 0.560 0.000 2.457 192 H HA -0.100 4.456 4.556 0.000 0.000 0.297 192 H C 0.868 176.374 175.328 0.297 0.000 1.092 192 H CA 1.840 58.175 56.048 0.478 0.000 1.309 192 H CB -0.017 30.013 29.762 0.448 0.000 1.382 192 H HN 0.455 nan 8.280 nan 0.000 0.535 193 D N -0.585 119.946 120.400 0.218 0.000 2.349 193 D HA -0.057 4.583 4.640 0.000 0.000 0.215 193 D C -0.158 176.246 176.300 0.174 0.000 1.016 193 D CA -0.000 54.062 54.000 0.104 0.000 0.870 193 D CB -0.286 40.608 40.800 0.158 0.000 0.917 193 D HN 0.263 nan 8.370 nan 0.000 0.524 194 F N 2.365 122.372 119.950 0.094 0.000 2.472 194 F HA 0.143 4.670 4.527 0.000 0.000 0.364 194 F C 1.180 177.080 175.800 0.166 0.000 1.090 194 F CA -0.085 57.988 58.000 0.122 0.000 1.188 194 F CB 0.609 39.646 39.000 0.062 0.000 1.105 194 F HN -0.337 nan 8.300 nan 0.000 0.536 195 R N 2.358 122.646 120.500 -0.354 0.000 2.207 195 R HA 0.125 4.465 4.340 0.000 0.000 0.180 195 R C -0.559 175.461 176.300 -0.468 0.000 1.445 195 R CA 0.062 56.017 56.100 -0.242 0.000 1.217 195 R CB -0.393 29.893 30.300 -0.023 0.000 1.135 195 R HN 0.507 nan 8.270 nan 0.000 0.481 196 D N 0.681 120.846 120.400 -0.391 0.000 2.349 196 D HA 0.322 4.962 4.640 0.000 0.000 0.232 196 D C 0.522 176.680 176.300 -0.237 0.000 1.071 196 D CA -0.124 53.668 54.000 -0.346 0.000 0.832 196 D CB 1.996 42.693 40.800 -0.172 0.000 1.086 196 D HN 0.222 nan 8.370 nan 0.000 0.504 197 A N 4.533 127.268 122.820 -0.142 0.000 1.986 197 A HA -0.155 4.165 4.320 0.000 0.000 0.220 197 A C 2.263 179.982 177.584 0.225 0.000 1.171 197 A CA 0.939 53.093 52.037 0.196 0.000 0.640 197 A CB -0.474 18.664 19.000 0.229 0.000 0.811 197 A HN 0.760 nan 8.150 nan 0.000 0.451 198 L N -0.422 120.873 121.223 0.119 0.000 2.263 198 L HA -0.229 4.111 4.340 0.000 0.000 0.216 198 L C 2.484 179.352 176.870 -0.004 0.000 1.111 198 L CA 1.661 56.558 54.840 0.096 0.000 0.773 198 L CB -0.542 41.575 42.059 0.096 0.000 0.906 198 L HN 0.677 nan 8.230 nan 0.000 0.439 199 E N 0.386 120.514 120.200 -0.121 0.000 2.409 199 E HA -0.199 4.151 4.350 0.000 0.000 0.198 199 E C 1.253 177.521 176.600 -0.553 0.000 1.024 199 E CA 1.000 57.166 56.400 -0.390 0.000 0.861 199 E CB 0.118 29.462 29.700 -0.593 0.000 0.788 199 E HN 0.526 nan 8.360 nan 0.000 0.521 200 F N 0.629 120.608 119.950 0.049 0.000 2.706 200 F HA 0.282 4.809 4.527 0.000 0.000 0.313 200 F C 0.556 176.376 175.800 0.033 0.000 1.096 200 F CA -0.556 57.471 58.000 0.046 0.000 1.219 200 F CB 0.342 39.380 39.000 0.064 0.000 1.051 200 F HN -0.253 nan 8.300 nan 0.000 0.568 201 K N 1.935 122.419 120.400 0.141 0.000 2.511 201 K HA -0.143 4.177 4.320 0.000 0.000 0.277 201 K C 0.114 176.751 176.600 0.061 0.000 1.025 201 K CA 1.036 57.375 56.287 0.088 0.000 1.112 201 K CB 0.003 32.535 32.500 0.054 0.000 0.859 201 K HN 0.252 nan 8.250 nan 0.000 0.485 202 D N 1.221 121.651 120.400 0.050 0.000 3.090 202 D HA -0.154 4.486 4.640 0.000 0.000 0.215 202 D C -0.817 175.512 176.300 0.048 0.000 1.140 202 D CA 1.239 55.261 54.000 0.035 0.000 0.937 202 D CB -0.704 40.107 40.800 0.019 0.000 1.108 202 D HN 0.527 nan 8.370 nan 0.000 0.420 203 K N -0.472 119.977 120.400 0.081 0.000 2.295 203 K HA 0.605 4.925 4.320 0.000 0.000 0.239 203 K C -0.231 176.408 176.600 0.065 0.000 0.991 203 K CA -0.462 55.881 56.287 0.094 0.000 0.845 203 K CB 1.432 34.030 32.500 0.164 0.000 1.197 203 K HN -0.201 nan 8.250 nan 0.000 0.441 204 T N 1.072 115.659 114.554 0.055 0.000 2.743 204 T HA 0.395 4.745 4.350 0.000 0.000 0.292 204 T C -0.861 173.838 174.700 -0.002 0.000 0.972 204 T CA -0.674 61.434 62.100 0.013 0.000 0.967 204 T CB 0.598 69.480 68.868 0.022 0.000 0.926 204 T HN 0.117 nan 8.240 nan 0.000 0.459 205 V N 4.758 124.614 119.914 -0.098 0.000 2.483 205 V HA 0.429 4.549 4.120 0.000 0.000 0.297 205 V C -0.429 175.527 176.094 -0.230 0.000 1.027 205 V CA -0.971 61.215 62.300 -0.190 0.000 0.855 205 V CB 1.758 33.378 31.823 -0.339 0.000 0.995 205 V HN 0.708 nan 8.190 nan 0.000 0.424 206 L N 6.688 127.794 121.223 -0.195 0.000 2.312 206 L HA 0.625 4.965 4.340 0.000 0.000 0.281 206 L C -0.763 175.954 176.870 -0.256 0.000 1.070 206 L CA 0.261 54.991 54.840 -0.184 0.000 0.805 206 L CB 1.020 43.003 42.059 -0.126 0.000 1.174 206 L HN 0.562 nan 8.230 nan 0.000 0.434 207 L N 6.014 127.087 121.223 -0.249 0.000 2.319 207 L HA 0.513 4.853 4.340 0.000 0.000 0.281 207 L C -0.859 175.918 176.870 -0.156 0.000 1.005 207 L CA -0.711 53.972 54.840 -0.262 0.000 0.828 207 L CB 1.866 43.733 42.059 -0.320 0.000 1.227 207 L HN 0.301 nan 8.230 nan 0.000 0.415 208 V N 3.071 122.902 119.914 -0.138 0.000 2.333 208 V HA 0.901 5.021 4.120 0.000 0.000 0.274 208 V C 0.562 176.650 176.094 -0.010 0.000 1.028 208 V CA -0.094 62.164 62.300 -0.071 0.000 0.851 208 V CB 0.633 32.403 31.823 -0.089 0.000 1.000 208 V HN 0.992 nan 8.190 nan 0.000 0.456 209 G N 3.965 112.792 108.800 0.045 0.000 2.355 209 G HA2 0.211 4.171 3.960 0.000 0.000 0.619 209 G HA3 0.211 4.171 3.960 0.000 0.000 0.619 209 G C -0.371 174.593 174.900 0.106 0.000 1.337 209 G CA -0.249 44.907 45.100 0.093 0.000 0.993 209 G HN 1.357 nan 8.290 nan 0.000 0.599 210 S N -1.052 114.722 115.700 0.123 0.000 2.526 210 S HA 0.743 5.213 4.470 0.000 0.000 0.220 210 S C 0.066 174.706 174.600 0.066 0.000 1.159 210 S CA 0.761 59.031 58.200 0.118 0.000 1.196 210 S CB 0.756 64.042 63.200 0.145 0.000 1.225 210 S HN 1.692 nan 8.310 nan 0.000 0.432 211 S N -0.351 115.382 115.700 0.054 0.000 2.921 211 S HA 0.605 5.075 4.470 0.000 0.000 0.315 211 S C 0.493 175.073 174.600 -0.034 0.000 1.087 211 S CA -0.583 57.600 58.200 -0.028 0.000 0.877 211 S CB 0.050 63.298 63.200 0.080 0.000 1.340 211 S HN 0.338 nan 8.310 nan 0.000 0.622 212 Y N 1.088 121.451 120.300 0.105 0.000 2.193 212 Y HA -0.103 4.447 4.550 0.000 0.000 0.285 212 Y C 3.014 178.992 175.900 0.131 0.000 1.166 212 Y CA 1.715 59.883 58.100 0.114 0.000 1.181 212 Y CB -0.718 37.775 38.460 0.056 0.000 0.976 212 Y HN 0.386 nan 8.280 nan 0.000 0.520 213 S N -0.433 115.407 115.700 0.234 0.000 2.348 213 S HA -0.225 4.245 4.470 0.000 0.000 0.221 213 S C 2.375 177.020 174.600 0.074 0.000 1.033 213 S CA 1.082 59.380 58.200 0.164 0.000 1.010 213 S CB -0.672 62.593 63.200 0.108 0.000 0.891 213 S HN 0.519 nan 8.310 nan 0.000 0.442 214 A N 1.292 124.140 122.820 0.047 0.000 1.851 214 A HA -0.185 4.135 4.320 0.000 0.000 0.216 214 A C 1.889 179.536 177.584 0.104 0.000 1.195 214 A CA 1.899 53.941 52.037 0.009 0.000 0.622 214 A CB -0.942 18.079 19.000 0.035 0.000 0.831 214 A HN 0.608 nan 8.150 nan 0.000 0.444 215 E N -0.860 119.464 120.200 0.208 0.000 2.086 215 E HA -0.300 4.050 4.350 0.000 0.000 0.205 215 E C 1.763 178.576 176.600 0.354 0.000 1.027 215 E CA 1.871 58.481 56.400 0.350 0.000 0.830 215 E CB -0.220 29.666 29.700 0.309 0.000 0.751 215 E HN 0.740 nan 8.360 nan 0.000 0.456 216 D N -0.590 119.981 120.400 0.285 0.000 2.216 216 D HA 0.021 4.661 4.640 0.000 0.000 0.208 216 D C 1.829 178.233 176.300 0.173 0.000 0.960 216 D CA 0.378 54.569 54.000 0.319 0.000 0.861 216 D CB 0.200 41.258 40.800 0.430 0.000 0.985 216 D HN 0.052 nan 8.370 nan 0.000 0.493 217 I N 0.156 120.693 120.570 -0.056 0.000 2.252 217 I HA -0.075 4.095 4.170 0.000 0.000 0.245 217 I C 2.452 178.346 176.117 -0.373 0.000 1.102 217 I CA 1.032 62.055 61.300 -0.462 0.000 1.385 217 I CB -0.468 37.013 38.000 -0.864 0.000 1.064 217 I HN 0.101 nan 8.210 nan 0.000 0.414 218 G N 0.424 109.024 108.800 -0.333 0.000 2.529 218 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 218 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 218 G C 1.748 176.540 174.900 -0.179 0.000 1.177 218 G CA 1.244 45.968 45.100 -0.627 0.000 0.773 218 G HN 0.383 nan 8.290 nan 0.000 0.573 219 S N 0.396 116.293 115.700 0.328 0.000 2.370 219 S HA -0.133 4.337 4.470 0.000 0.000 0.226 219 S C 2.454 177.393 174.600 0.565 0.000 1.033 219 S CA 1.434 60.007 58.200 0.622 0.000 1.011 219 S CB -0.207 63.357 63.200 0.607 0.000 0.852 219 S HN 0.416 nan 8.310 nan 0.000 0.457 220 Q N 0.401 120.436 119.800 0.393 0.000 2.083 220 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 220 Q C 2.598 178.811 176.000 0.355 0.000 0.969 220 Q CA 0.969 57.028 55.803 0.428 0.000 0.838 220 Q CB -1.014 27.951 28.738 0.378 0.000 0.900 220 Q HN 0.555 nan 8.270 nan 0.000 0.436 221 C N 0.602 120.015 119.300 0.188 0.000 2.413 221 C HA -0.185 4.275 4.460 0.000 0.000 0.276 221 C C 2.571 177.642 174.990 0.135 0.000 1.236 221 C CA 0.734 59.832 59.018 0.133 0.000 1.735 221 C CB -1.323 26.364 27.740 -0.088 0.000 2.031 221 C HN 0.531 nan 8.230 nan 0.000 0.474 222 Y N 2.302 122.623 120.300 0.036 0.000 2.030 222 Y HA -0.307 4.243 4.550 0.000 0.000 0.274 222 Y C 2.571 178.532 175.900 0.101 0.000 1.153 222 Y CA 2.439 60.599 58.100 0.100 0.000 1.115 222 Y CB -0.640 37.974 38.460 0.256 0.000 0.969 222 Y HN 0.261 nan 8.280 nan 0.000 0.488 223 K N -1.260 119.157 120.400 0.027 0.000 2.218 223 K HA -0.227 4.093 4.320 0.000 0.000 0.205 223 K C 0.454 176.827 176.600 -0.377 0.000 1.046 223 K CA 1.838 57.959 56.287 -0.275 0.000 0.933 223 K CB -0.366 31.987 32.500 -0.246 0.000 0.728 223 K HN 0.511 nan 8.250 nan 0.000 0.454 224 Y N -0.926 119.262 120.300 -0.187 0.000 2.696 224 Y HA 0.291 4.841 4.550 0.000 0.000 0.260 224 Y C 0.703 176.542 175.900 -0.102 0.000 1.165 224 Y CA -0.033 57.973 58.100 -0.157 0.000 1.189 224 Y CB 1.504 39.893 38.460 -0.117 0.000 1.180 224 Y HN 0.210 nan 8.280 nan 0.000 0.538 225 G N 0.025 108.799 108.800 -0.043 0.000 2.145 225 G HA2 -0.054 3.906 3.960 0.000 0.000 0.176 225 G HA3 -0.054 3.906 3.960 0.000 0.000 0.176 225 G C 0.160 175.059 174.900 -0.002 0.000 1.013 225 G CA -0.307 44.759 45.100 -0.056 0.000 0.689 225 G HN 0.570 nan 8.290 nan 0.000 0.506 226 A N 0.189 123.021 122.820 0.019 0.000 2.477 226 A HA 0.647 4.967 4.320 0.000 0.000 0.246 226 A C 1.454 179.051 177.584 0.020 0.000 1.078 226 A CA 1.212 53.275 52.037 0.045 0.000 0.770 226 A CB 0.500 19.517 19.000 0.028 0.000 1.011 226 A HN 0.623 nan 8.150 nan 0.000 0.494 227 K N 1.416 121.833 120.400 0.028 0.000 1.988 227 K HA -0.158 4.162 4.320 0.000 0.000 0.221 227 K C 0.654 177.269 176.600 0.025 0.000 1.053 227 K CA 1.975 58.276 56.287 0.022 0.000 0.959 227 K CB -0.084 32.430 32.500 0.024 0.000 0.728 227 K HN 0.681 nan 8.250 nan 0.000 0.447 228 K N -0.086 120.318 120.400 0.006 0.000 2.477 228 K HA 0.378 4.698 4.320 0.000 0.000 0.255 228 K C -1.560 174.989 176.600 -0.085 0.000 0.952 228 K CA -0.679 55.605 56.287 -0.005 0.000 0.826 228 K CB 1.417 33.918 32.500 0.001 0.000 1.331 228 K HN 0.098 nan 8.250 nan 0.000 0.437 229 L N 4.510 125.651 121.223 -0.137 0.000 2.362 229 L HA 0.618 4.958 4.340 0.000 0.000 0.271 229 L C -0.695 176.008 176.870 -0.277 0.000 1.002 229 L CA -1.055 53.563 54.840 -0.369 0.000 0.818 229 L CB 1.870 43.408 42.059 -0.869 0.000 1.298 229 L HN 0.532 nan 8.230 nan 0.000 0.420 230 I N 0.995 121.389 120.570 -0.293 0.000 2.512 230 I HA 0.314 4.484 4.170 0.000 0.000 0.287 230 I C -0.557 175.468 176.117 -0.154 0.000 1.069 230 I CA -0.268 60.934 61.300 -0.164 0.000 1.056 230 I CB 2.101 40.025 38.000 -0.127 0.000 1.229 230 I HN 0.445 nan 8.210 nan 0.000 0.429 231 S N 4.556 120.230 115.700 -0.043 0.000 2.462 231 S HA 0.570 5.040 4.470 0.000 0.000 0.294 231 S C -0.302 174.335 174.600 0.062 0.000 1.144 231 S CA -0.650 57.562 58.200 0.020 0.000 1.088 231 S CB 1.208 64.481 63.200 0.123 0.000 1.009 231 S HN 0.778 nan 8.310 nan 0.000 0.484 232 C N 2.831 122.177 119.300 0.076 0.000 2.455 232 C HA 0.903 5.363 4.460 0.000 0.000 0.320 232 C C -0.733 174.319 174.990 0.104 0.000 1.226 232 C CA -1.342 57.718 59.018 0.071 0.000 1.569 232 C CB -0.823 26.997 27.740 0.133 0.000 2.200 232 C HN 0.875 nan 8.230 nan 0.000 0.491 233 Y N 0.616 120.963 120.300 0.078 0.000 2.446 233 Y HA 0.716 5.266 4.550 0.000 0.000 0.338 233 Y C 1.130 177.085 175.900 0.091 0.000 1.055 233 Y CA -1.324 56.822 58.100 0.076 0.000 1.101 233 Y CB 0.867 39.364 38.460 0.061 0.000 1.221 233 Y HN 0.867 nan 8.280 nan 0.000 0.460 234 R N 0.554 121.179 120.500 0.208 0.000 2.090 234 R HA 0.025 4.365 4.340 0.000 0.000 0.219 234 R C 0.516 176.946 176.300 0.216 0.000 1.100 234 R CA 1.789 57.981 56.100 0.153 0.000 0.991 234 R CB -0.018 30.375 30.300 0.156 0.000 0.893 234 R HN 0.989 nan 8.270 nan 0.000 0.443 235 T N -0.406 114.318 114.554 0.284 0.000 3.234 235 T HA 0.441 4.791 4.350 0.000 0.000 0.235 235 T C 0.039 174.887 174.700 0.246 0.000 0.971 235 T CA 0.457 62.686 62.100 0.215 0.000 1.292 235 T CB 0.498 69.444 68.868 0.130 0.000 0.994 235 T HN 0.318 nan 8.240 nan 0.000 0.412 236 A N 1.784 124.686 122.820 0.137 0.000 2.539 236 A HA 0.746 5.066 4.320 0.000 0.000 0.296 236 A C -2.933 174.329 177.584 -0.538 0.000 1.073 236 A CA -1.810 50.122 52.037 -0.175 0.000 0.700 236 A CB 1.002 19.927 19.000 -0.125 0.000 1.296 236 A HN 0.092 nan 8.150 nan 0.000 0.405 237 P HA 0.186 nan 4.420 nan 0.000 0.272 237 P C 0.833 177.934 177.300 -0.331 0.000 1.230 237 P CA -0.176 62.418 63.100 -0.844 0.000 0.788 237 P CB 0.512 31.765 31.700 -0.745 0.000 0.949 238 M N 0.780 120.304 119.600 -0.126 0.000 2.065 238 M HA -0.092 4.388 4.480 0.000 0.000 0.259 238 M C 1.625 177.699 176.300 -0.377 0.000 1.069 238 M CA 2.630 57.861 55.300 -0.116 0.000 1.110 238 M CB -1.006 31.721 32.600 0.213 0.000 1.328 238 M HN 0.763 nan 8.290 nan 0.000 0.405 239 G N -1.656 106.966 108.800 -0.297 0.000 2.195 239 G HA2 -0.219 3.741 3.960 0.000 0.000 0.224 239 G HA3 -0.219 3.741 3.960 0.000 0.000 0.224 239 G C -0.172 174.390 174.900 -0.564 0.000 0.990 239 G CA -0.374 44.475 45.100 -0.418 0.000 0.639 239 G HN 0.351 nan 8.290 nan 0.000 0.514 240 Y N 0.322 120.292 120.300 -0.550 0.000 2.357 240 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 240 Y C 0.963 176.208 175.900 -1.093 0.000 1.260 240 Y CA -0.415 57.147 58.100 -0.896 0.000 1.425 240 Y CB 0.538 38.203 38.460 -1.325 0.000 1.326 240 Y HN 0.007 nan 8.280 nan 0.000 0.580 241 K N 2.595 122.615 120.400 -0.633 0.000 2.262 241 K HA 0.145 4.465 4.320 0.000 0.000 0.288 241 K C -1.623 174.590 176.600 -0.644 0.000 1.090 241 K CA -0.165 55.818 56.287 -0.506 0.000 0.918 241 K CB -0.360 31.979 32.500 -0.269 0.000 1.139 241 K HN 0.473 nan 8.250 nan 0.000 0.462 242 W N 4.974 126.084 121.300 -0.316 0.000 2.183 242 W HA 0.290 4.950 4.660 0.000 0.000 0.348 242 W C -1.402 174.967 176.519 -0.250 0.000 1.257 242 W CA -2.023 55.035 57.345 -0.478 0.000 1.324 242 W CB -0.186 28.767 29.460 -0.847 0.000 1.144 242 W HN 0.530 nan 8.180 nan 0.000 0.622 243 P HA -0.089 nan 4.420 nan 0.000 0.273 243 P C 0.758 178.165 177.300 0.177 0.000 1.258 243 P CA 0.010 63.154 63.100 0.074 0.000 0.802 243 P CB 0.552 32.245 31.700 -0.013 0.000 1.040 244 E N 0.449 120.755 120.200 0.177 0.000 2.038 244 E HA -0.226 4.124 4.350 0.000 0.000 0.195 244 E C 1.234 177.941 176.600 0.178 0.000 1.000 244 E CA 1.536 58.028 56.400 0.153 0.000 0.803 244 E CB -0.347 29.431 29.700 0.131 0.000 0.750 244 E HN 0.497 nan 8.360 nan 0.000 0.448 245 N N -0.348 118.486 118.700 0.224 0.000 2.449 245 N HA -0.110 4.630 4.740 0.000 0.000 0.191 245 N C -0.335 175.315 175.510 0.233 0.000 1.161 245 N CA 0.258 53.424 53.050 0.193 0.000 0.863 245 N CB -0.096 38.493 38.487 0.171 0.000 0.980 245 N HN 0.121 nan 8.380 nan 0.000 0.458 246 W N 2.614 123.946 121.300 0.053 0.000 2.475 246 W HA 0.412 5.072 4.660 0.000 0.000 0.320 246 W C -1.493 175.013 176.519 -0.021 0.000 1.022 246 W CA -1.649 55.680 57.345 -0.027 0.000 1.240 246 W CB 0.670 30.099 29.460 -0.052 0.000 1.328 246 W HN 0.142 nan 8.180 nan 0.000 0.439 247 D N 2.410 123.039 120.400 0.381 0.000 2.547 247 D HA 0.435 5.075 4.640 0.000 0.000 0.231 247 D C -1.232 175.156 176.300 0.147 0.000 1.099 247 D CA -0.571 53.551 54.000 0.204 0.000 0.901 247 D CB 2.240 43.096 40.800 0.092 0.000 1.478 247 D HN 0.225 nan 8.370 nan 0.000 0.471 248 E N 0.052 120.324 120.200 0.119 0.000 2.183 248 E HA 0.514 4.864 4.350 0.000 0.000 0.271 248 E C -0.461 176.209 176.600 0.117 0.000 0.919 248 E CA -0.955 55.531 56.400 0.143 0.000 0.781 248 E CB 1.898 31.734 29.700 0.226 0.000 1.140 248 E HN 0.559 nan 8.360 nan 0.000 0.402 249 R N 1.270 121.816 120.500 0.077 0.000 2.752 249 R HA 0.555 4.895 4.340 0.000 0.000 0.271 249 R C -3.059 173.071 176.300 -0.283 0.000 1.026 249 R CA -2.042 54.039 56.100 -0.031 0.000 0.901 249 R CB 0.770 30.901 30.300 -0.282 0.000 1.243 249 R HN 0.153 nan 8.270 nan 0.000 0.463 250 P HA 0.013 nan 4.420 nan 0.000 0.274 250 P C -0.734 176.388 177.300 -0.298 0.000 1.264 250 P CA -0.502 62.131 63.100 -0.778 0.000 0.795 250 P CB 0.330 31.830 31.700 -0.334 0.000 1.064 251 N N -0.158 118.406 118.700 -0.226 0.000 2.441 251 N HA 0.016 4.756 4.740 0.000 0.000 0.251 251 N C -0.325 175.195 175.510 0.015 0.000 1.242 251 N CA -0.088 52.926 53.050 -0.060 0.000 0.898 251 N CB -0.370 38.117 38.487 -0.001 0.000 1.100 251 N HN 0.260 nan 8.380 nan 0.000 0.443 252 L N 3.221 124.359 121.223 -0.142 0.000 2.554 252 L HA -0.049 4.291 4.340 0.000 0.000 0.293 252 L C 1.155 177.857 176.870 -0.280 0.000 1.252 252 L CA 0.686 55.202 54.840 -0.539 0.000 0.862 252 L CB 0.547 42.078 42.059 -0.880 0.000 1.113 252 L HN 0.513 nan 8.230 nan 0.000 0.510 253 V N 1.652 121.407 119.914 -0.266 0.000 3.408 253 V HA 0.471 4.591 4.120 0.000 0.000 0.263 253 V C 0.149 176.202 176.094 -0.068 0.000 1.503 253 V CA 0.437 62.703 62.300 -0.055 0.000 1.046 253 V CB -0.193 31.614 31.823 -0.028 0.000 0.851 253 V HN 1.061 nan 8.190 nan 0.000 0.435 254 R N -1.069 119.342 120.500 -0.148 0.000 2.780 254 R HA 0.755 5.095 4.340 0.000 0.000 0.280 254 R C -2.514 173.754 176.300 -0.054 0.000 1.016 254 R CA -0.324 55.701 56.100 -0.125 0.000 0.854 254 R CB 1.796 31.998 30.300 -0.164 0.000 1.293 254 R HN 0.018 nan 8.270 nan 0.000 0.483 255 V N 0.704 120.617 119.914 -0.002 0.000 3.147 255 V HA 0.440 4.560 4.120 0.000 0.000 0.306 255 V C -1.339 174.848 176.094 0.155 0.000 1.209 255 V CA -0.138 62.232 62.300 0.116 0.000 1.023 255 V CB 2.349 34.203 31.823 0.052 0.000 1.059 255 V HN 1.062 nan 8.190 nan 0.000 0.435 256 D N 0.242 120.810 120.400 0.280 0.000 2.898 256 D HA 0.277 4.917 4.640 0.000 0.000 0.266 256 D C 0.922 177.400 176.300 0.295 0.000 1.173 256 D CA 0.304 54.442 54.000 0.231 0.000 1.078 256 D CB 0.458 41.368 40.800 0.184 0.000 1.326 256 D HN 0.299 nan 8.370 nan 0.000 0.622 257 T N -0.852 113.817 114.554 0.191 0.000 2.778 257 T HA -0.124 4.226 4.350 0.000 0.000 0.269 257 T C 0.731 175.504 174.700 0.121 0.000 1.050 257 T CA 1.997 64.172 62.100 0.125 0.000 1.137 257 T CB -0.192 68.714 68.868 0.064 0.000 0.860 257 T HN 0.477 nan 8.240 nan 0.000 0.468 258 E N -1.120 119.210 120.200 0.217 0.000 2.653 258 E HA 0.169 4.519 4.350 0.000 0.000 0.218 258 E C -0.247 176.529 176.600 0.293 0.000 0.911 258 E CA -0.246 56.273 56.400 0.197 0.000 1.355 258 E CB 0.762 30.517 29.700 0.091 0.000 1.314 258 E HN 0.229 nan 8.360 nan 0.000 0.686 259 N N 0.467 119.339 118.700 0.286 0.000 2.380 259 N HA 0.608 5.348 4.740 0.000 0.000 0.290 259 N C -1.142 174.422 175.510 0.091 0.000 1.236 259 N CA -0.442 52.684 53.050 0.127 0.000 0.780 259 N CB 2.038 40.521 38.487 -0.007 0.000 1.438 259 N HN -0.011 nan 8.380 nan 0.000 0.491 260 A N 0.742 123.475 122.820 -0.145 0.000 2.350 260 A HA 0.745 5.065 4.320 0.000 0.000 0.324 260 A C -1.717 175.603 177.584 -0.440 0.000 1.118 260 A CA -0.436 51.461 52.037 -0.232 0.000 0.783 260 A CB 0.653 19.489 19.000 -0.275 0.000 1.236 260 A HN 0.571 nan 8.150 nan 0.000 0.457 261 Y N 0.373 120.370 120.300 -0.504 0.000 2.391 261 Y HA 0.657 5.207 4.550 0.000 0.000 0.341 261 Y C -0.570 175.003 175.900 -0.545 0.000 0.965 261 Y CA -0.816 57.100 58.100 -0.306 0.000 1.067 261 Y CB 1.670 40.050 38.460 -0.134 0.000 1.199 261 Y HN 0.618 nan 8.280 nan 0.000 0.450 262 F N -0.384 119.595 119.950 0.048 0.000 2.613 262 F HA 0.646 5.173 4.527 0.000 0.000 0.342 262 F C 1.194 176.991 175.800 -0.004 0.000 1.066 262 F CA -1.040 56.947 58.000 -0.022 0.000 1.002 262 F CB 1.356 40.312 39.000 -0.074 0.000 1.319 262 F HN 0.550 nan 8.300 nan 0.000 0.495 263 A N -0.153 122.764 122.820 0.161 0.000 2.066 263 A HA -0.099 4.221 4.320 0.000 0.000 0.218 263 A C 1.729 179.358 177.584 0.077 0.000 1.157 263 A CA 1.341 53.427 52.037 0.082 0.000 0.670 263 A CB -0.772 18.248 19.000 0.034 0.000 0.804 263 A HN 0.846 nan 8.150 nan 0.000 0.453 264 D N -0.636 119.814 120.400 0.083 0.000 2.585 264 D HA -0.230 4.410 4.640 0.000 0.000 0.190 264 D C 1.698 178.039 176.300 0.069 0.000 1.057 264 D CA 2.654 56.690 54.000 0.061 0.000 0.900 264 D CB -0.381 40.450 40.800 0.052 0.000 0.900 264 D HN 0.772 nan 8.370 nan 0.000 0.463 265 G N -1.360 107.503 108.800 0.105 0.000 2.217 265 G HA2 -0.297 3.663 3.960 0.000 0.000 0.246 265 G HA3 -0.297 3.663 3.960 0.000 0.000 0.246 265 G C 0.574 175.543 174.900 0.116 0.000 0.990 265 G CA 1.158 46.320 45.100 0.103 0.000 0.627 265 G HN 0.796 nan 8.290 nan 0.000 0.522 266 S N -0.492 115.273 115.700 0.109 0.000 2.625 266 S HA 0.774 5.244 4.470 0.000 0.000 0.262 266 S C 0.264 174.941 174.600 0.129 0.000 1.223 266 S CA 1.035 59.276 58.200 0.069 0.000 0.993 266 S CB 1.835 65.018 63.200 -0.029 0.000 1.051 266 S HN 2.313 nan 8.310 nan 0.000 0.562 267 S N -0.513 115.211 115.700 0.039 0.000 2.754 267 S HA 0.377 4.847 4.470 0.000 0.000 0.302 267 S C -1.230 173.300 174.600 -0.115 0.000 0.922 267 S CA -0.120 58.018 58.200 -0.102 0.000 0.822 267 S CB -0.206 62.736 63.200 -0.431 0.000 1.020 267 S HN 1.292 nan 8.310 nan 0.000 0.475 268 E N 2.538 122.685 120.200 -0.087 0.000 2.343 268 E HA 0.472 4.822 4.350 0.000 0.000 0.257 268 E C -1.552 175.028 176.600 -0.032 0.000 1.079 268 E CA -1.174 55.188 56.400 -0.065 0.000 0.891 268 E CB 0.622 30.305 29.700 -0.028 0.000 1.732 268 E HN 0.452 nan 8.360 nan 0.000 0.465 269 K N 0.994 121.397 120.400 0.006 0.000 2.174 269 K HA 0.487 4.807 4.320 0.000 0.000 0.275 269 K C -1.327 175.315 176.600 0.072 0.000 1.015 269 K CA -0.456 55.860 56.287 0.048 0.000 0.933 269 K CB 1.404 33.928 32.500 0.040 0.000 1.025 269 K HN 0.384 nan 8.250 nan 0.000 0.463 270 V N 3.460 123.457 119.914 0.139 0.000 2.888 270 V HA 0.140 4.260 4.120 0.000 0.000 0.309 270 V C -0.065 176.198 176.094 0.282 0.000 1.114 270 V CA -0.623 61.772 62.300 0.159 0.000 0.940 270 V CB 2.106 33.984 31.823 0.093 0.000 1.021 270 V HN 0.805 nan 8.190 nan 0.000 0.426 271 D N 2.258 122.790 120.400 0.219 0.000 2.338 271 D HA 0.371 5.011 4.640 0.000 0.000 0.208 271 D C 0.419 176.899 176.300 0.300 0.000 0.997 271 D CA 0.983 55.107 54.000 0.206 0.000 0.880 271 D CB 1.313 42.199 40.800 0.143 0.000 0.980 271 D HN 0.641 nan 8.370 nan 0.000 0.509 272 A N 0.455 123.459 122.820 0.306 0.000 2.520 272 A HA 0.642 4.962 4.320 0.000 0.000 0.298 272 A C -1.259 176.341 177.584 0.027 0.000 1.051 272 A CA -0.565 51.632 52.037 0.267 0.000 0.690 272 A CB 1.308 20.514 19.000 0.342 0.000 1.281 272 A HN -0.000 nan 8.150 nan 0.000 0.402 273 I N 2.526 123.059 120.570 -0.062 0.000 2.406 273 I HA 0.408 4.578 4.170 0.000 0.000 0.290 273 I C -0.701 175.281 176.117 -0.224 0.000 0.999 273 I CA -0.315 60.840 61.300 -0.242 0.000 1.124 273 I CB 1.698 39.446 38.000 -0.419 0.000 1.289 273 I HN 0.485 nan 8.210 nan 0.000 0.441 274 I N 7.000 127.408 120.570 -0.270 0.000 2.330 274 I HA 0.302 4.473 4.170 0.000 0.000 0.289 274 I C -0.375 175.594 176.117 -0.247 0.000 1.001 274 I CA -0.601 60.536 61.300 -0.270 0.000 1.193 274 I CB 1.151 38.913 38.000 -0.398 0.000 1.345 274 I HN 0.339 nan 8.210 nan 0.000 0.461 275 L N 6.385 127.482 121.223 -0.211 0.000 2.325 275 L HA 0.209 4.549 4.340 0.000 0.000 0.284 275 L C -0.252 176.364 176.870 -0.424 0.000 1.089 275 L CA -0.223 54.499 54.840 -0.197 0.000 0.836 275 L CB 0.380 42.414 42.059 -0.042 0.000 1.184 275 L HN 0.721 nan 8.230 nan 0.000 0.444 276 C N 1.543 120.680 119.300 -0.273 0.000 2.572 276 C HA 0.215 4.675 4.460 0.000 0.000 0.428 276 C C 1.504 176.434 174.990 -0.101 0.000 1.269 276 C CA -0.504 58.356 59.018 -0.263 0.000 1.640 276 C CB -1.368 26.276 27.740 -0.159 0.000 1.977 276 C HN 0.854 nan 8.230 nan 0.000 0.571 277 T N -2.076 112.429 114.554 -0.082 0.000 3.174 277 T HA 0.509 4.859 4.350 0.000 0.000 0.269 277 T C 1.049 175.908 174.700 0.265 0.000 1.017 277 T CA 0.544 62.740 62.100 0.159 0.000 0.899 277 T CB 0.324 69.326 68.868 0.224 0.000 1.077 277 T HN 1.059 nan 8.240 nan 0.000 0.552 278 G N 1.154 110.029 108.800 0.125 0.000 2.593 278 G HA2 -0.084 3.876 3.960 0.000 0.000 0.237 278 G HA3 -0.084 3.876 3.960 0.000 0.000 0.237 278 G C -1.000 173.828 174.900 -0.120 0.000 1.312 278 G CA -0.551 44.620 45.100 0.118 0.000 0.896 278 G HN 0.485 nan 8.290 nan 0.000 0.574 279 Y N -0.699 119.795 120.300 0.323 0.000 2.638 279 Y HA 0.694 5.244 4.550 0.000 0.000 0.339 279 Y C 0.784 176.772 175.900 0.146 0.000 1.084 279 Y CA -0.585 57.637 58.100 0.202 0.000 1.068 279 Y CB 1.721 40.306 38.460 0.208 0.000 1.294 279 Y HN 0.816 nan 8.280 nan 0.000 0.480 280 I N -1.325 119.384 120.570 0.231 0.000 2.562 280 I HA 0.567 4.737 4.170 0.000 0.000 0.301 280 I C -1.071 175.068 176.117 0.037 0.000 1.003 280 I CA -0.984 60.400 61.300 0.141 0.000 1.127 280 I CB 1.701 39.753 38.000 0.087 0.000 1.304 280 I HN 0.571 nan 8.210 nan 0.000 0.446 281 H N 3.713 122.760 119.070 -0.039 0.000 2.955 281 H HA 0.319 4.875 4.556 0.000 0.000 0.290 281 H C -0.963 174.193 175.328 -0.288 0.000 1.047 281 H CA 0.645 56.569 56.048 -0.206 0.000 1.484 281 H CB -0.174 29.525 29.762 -0.105 0.000 1.501 281 H HN 0.580 nan 8.280 nan 0.000 0.521 282 H N 3.318 121.998 119.070 -0.650 0.000 2.840 282 H HA 0.277 4.833 4.556 0.000 0.000 0.340 282 H C -1.620 173.203 175.328 -0.841 0.000 1.004 282 H CA -1.028 54.714 56.048 -0.511 0.000 1.288 282 H CB 0.216 29.815 29.762 -0.272 0.000 1.607 282 H HN 0.452 nan 8.280 nan 0.000 0.522 283 F N 7.192 126.794 119.950 -0.580 0.000 2.449 283 F HA 0.288 4.815 4.527 0.000 0.000 0.344 283 F C -1.662 173.464 175.800 -1.123 0.000 1.180 283 F CA -2.069 55.374 58.000 -0.928 0.000 1.209 283 F CB 1.315 39.885 39.000 -0.717 0.000 1.440 283 F HN 0.495 nan 8.300 nan 0.000 0.526 284 P HA -0.221 nan 4.420 nan 0.000 0.220 284 P C 1.083 178.153 177.300 -0.384 0.000 1.144 284 P CA 1.406 64.158 63.100 -0.580 0.000 0.800 284 P CB -0.243 31.265 31.700 -0.319 0.000 0.772 285 F N -1.588 118.296 119.950 -0.110 0.000 2.773 285 F HA 0.379 4.906 4.527 0.000 0.000 0.304 285 F C 0.507 176.273 175.800 -0.057 0.000 1.129 285 F CA -0.826 57.113 58.000 -0.101 0.000 1.378 285 F CB -0.984 37.995 39.000 -0.035 0.000 1.095 285 F HN -0.278 nan 8.300 nan 0.000 0.565 286 L N 1.021 122.127 121.223 -0.195 0.000 2.381 286 L HA 0.459 4.799 4.340 0.000 0.000 0.268 286 L C -0.472 176.337 176.870 -0.102 0.000 0.997 286 L CA -1.074 53.718 54.840 -0.081 0.000 0.818 286 L CB 1.541 43.459 42.059 -0.234 0.000 1.310 286 L HN -0.085 nan 8.230 nan 0.000 0.416 287 N N 0.458 119.162 118.700 0.006 0.000 2.364 287 N HA 0.105 4.845 4.740 0.000 0.000 0.264 287 N C 0.274 175.773 175.510 -0.018 0.000 1.263 287 N CA -0.547 52.513 53.050 0.016 0.000 0.959 287 N CB 0.650 39.199 38.487 0.103 0.000 1.204 287 N HN 0.515 nan 8.380 nan 0.000 0.550 288 D N -0.065 120.347 120.400 0.021 0.000 2.263 288 D HA -0.131 4.509 4.640 0.000 0.000 0.208 288 D C 1.056 177.421 176.300 0.108 0.000 0.971 288 D CA 0.797 54.827 54.000 0.049 0.000 0.867 288 D CB -0.174 40.661 40.800 0.058 0.000 0.929 288 D HN 0.566 nan 8.370 nan 0.000 0.492 289 D N 0.256 120.714 120.400 0.097 0.000 2.178 289 D HA -0.157 4.483 4.640 0.000 0.000 0.201 289 D C 1.829 178.277 176.300 0.247 0.000 0.980 289 D CA 0.718 54.815 54.000 0.161 0.000 0.842 289 D CB -0.523 40.346 40.800 0.115 0.000 0.948 289 D HN 0.290 nan 8.370 nan 0.000 0.472 290 L N -1.104 120.051 121.223 -0.114 0.000 2.731 290 L HA 0.220 4.560 4.340 0.000 0.000 0.240 290 L C 1.206 177.334 176.870 -1.235 0.000 1.120 290 L CA -0.414 53.957 54.840 -0.782 0.000 0.913 290 L CB 0.469 41.964 42.059 -0.940 0.000 1.213 290 L HN -0.145 nan 8.230 nan 0.000 0.515 291 R N 1.903 122.035 120.500 -0.613 0.000 2.196 291 R HA 0.253 4.593 4.340 0.000 0.000 0.340 291 R C -0.621 175.457 176.300 -0.371 0.000 1.043 291 R CA -0.701 55.101 56.100 -0.496 0.000 0.883 291 R CB 0.918 31.100 30.300 -0.196 0.000 1.078 291 R HN -0.046 nan 8.270 nan 0.000 0.462 292 L N 5.729 126.615 121.223 -0.562 0.000 2.462 292 L HA 0.135 4.475 4.340 0.000 0.000 0.272 292 L C -1.160 175.718 176.870 0.013 0.000 1.166 292 L CA 0.457 55.143 54.840 -0.255 0.000 0.880 292 L CB 1.097 42.713 42.059 -0.738 0.000 1.142 292 L HN 0.349 nan 8.230 nan 0.000 0.473 293 V N 5.409 125.351 119.914 0.046 0.000 2.378 293 V HA 0.660 4.780 4.120 0.000 0.000 0.288 293 V C 0.086 176.131 176.094 -0.082 0.000 1.016 293 V CA -0.282 62.030 62.300 0.019 0.000 0.840 293 V CB 1.238 33.091 31.823 0.051 0.000 0.994 293 V HN 0.927 nan 8.190 nan 0.000 0.431 294 T N 3.815 118.246 114.554 -0.204 0.000 2.840 294 T HA 0.368 4.718 4.350 0.000 0.000 0.317 294 T C -1.037 173.508 174.700 -0.258 0.000 1.401 294 T CA -0.747 61.186 62.100 -0.278 0.000 1.028 294 T CB 1.619 70.227 68.868 -0.435 0.000 1.317 294 T HN 0.792 nan 8.240 nan 0.000 0.495 295 N N 2.384 121.003 118.700 -0.136 0.000 2.408 295 N HA 0.211 4.951 4.740 0.000 0.000 0.260 295 N C -0.301 175.207 175.510 -0.004 0.000 1.242 295 N CA -0.487 52.541 53.050 -0.037 0.000 0.959 295 N CB 0.099 38.579 38.487 -0.012 0.000 1.201 295 N HN 0.573 nan 8.380 nan 0.000 0.511 296 N N -0.249 118.547 118.700 0.160 0.000 2.452 296 N HA 0.091 4.831 4.740 0.000 0.000 0.266 296 N C -0.612 175.011 175.510 0.188 0.000 1.209 296 N CA -0.056 53.148 53.050 0.256 0.000 0.929 296 N CB 0.035 38.758 38.487 0.394 0.000 1.063 296 N HN 0.715 nan 8.380 nan 0.000 0.472 297 R N 1.706 122.301 120.500 0.160 0.000 2.741 297 R HA 0.245 4.585 4.340 0.000 0.000 0.276 297 R C -0.209 176.208 176.300 0.195 0.000 1.028 297 R CA -0.863 55.336 56.100 0.165 0.000 0.865 297 R CB 0.155 30.517 30.300 0.104 0.000 1.268 297 R HN 0.253 nan 8.270 nan 0.000 0.475 298 L N -0.404 120.968 121.223 0.248 0.000 2.217 298 L HA 0.169 4.509 4.340 0.000 0.000 0.211 298 L C 0.403 177.515 176.870 0.403 0.000 1.107 298 L CA 0.949 55.997 54.840 0.346 0.000 0.783 298 L CB 0.072 42.352 42.059 0.368 0.000 0.919 298 L HN 0.443 nan 8.230 nan 0.000 0.442 299 W N 1.898 123.244 121.300 0.077 0.000 2.387 299 W HA 0.302 4.962 4.660 0.000 0.000 0.285 299 W C -2.767 173.753 176.519 0.003 0.000 1.011 299 W CA -1.895 55.479 57.345 0.048 0.000 1.576 299 W CB 1.155 30.707 29.460 0.154 0.000 1.540 299 W HN -0.190 nan 8.180 nan 0.000 0.383 300 P HA -0.021 nan 4.420 nan 0.000 0.269 300 P C -0.139 176.883 177.300 -0.463 0.000 1.209 300 P CA 0.081 62.964 63.100 -0.362 0.000 0.776 300 P CB 0.996 32.469 31.700 -0.379 0.000 0.876 301 L N 3.197 124.302 121.223 -0.197 0.000 2.439 301 L HA 0.303 4.643 4.340 0.000 0.000 0.261 301 L C 1.268 178.072 176.870 -0.110 0.000 1.153 301 L CA 0.435 55.220 54.840 -0.093 0.000 0.808 301 L CB -0.469 41.595 42.059 0.009 0.000 1.126 301 L HN 0.559 nan 8.230 nan 0.000 0.460 302 N N 1.615 120.270 118.700 -0.075 0.000 2.952 302 N HA -0.170 4.570 4.740 0.000 0.000 0.245 302 N C -1.321 174.137 175.510 -0.085 0.000 1.029 302 N CA 0.478 53.434 53.050 -0.157 0.000 0.870 302 N CB -0.715 37.598 38.487 -0.289 0.000 1.121 302 N HN 0.406 nan 8.380 nan 0.000 0.559 303 L N 1.835 123.036 121.223 -0.037 0.000 2.406 303 L HA 0.339 4.679 4.340 0.000 0.000 0.270 303 L C -0.158 176.770 176.870 0.097 0.000 0.982 303 L CA -0.785 54.075 54.840 0.034 0.000 0.843 303 L CB 0.994 42.995 42.059 -0.097 0.000 1.225 303 L HN 0.026 nan 8.230 nan 0.000 0.412 304 Y N 5.157 125.515 120.300 0.097 0.000 2.526 304 Y HA 0.055 4.605 4.550 0.000 0.000 0.330 304 Y C 0.894 176.904 175.900 0.184 0.000 1.156 304 Y CA -0.344 57.856 58.100 0.165 0.000 1.419 304 Y CB 0.513 39.079 38.460 0.176 0.000 1.250 304 Y HN 0.501 nan 8.280 nan 0.000 0.540 305 K N 4.050 124.176 120.400 -0.457 0.000 3.012 305 K HA -0.231 4.089 4.320 0.000 0.000 0.259 305 K C 0.937 177.536 176.600 -0.001 0.000 0.989 305 K CA 0.991 57.074 56.287 -0.340 0.000 0.728 305 K CB -2.112 29.946 32.500 -0.736 0.000 1.260 305 K HN 1.326 nan 8.250 nan 0.000 0.480 306 G N -1.374 107.299 108.800 -0.211 0.000 2.212 306 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 306 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 306 G C 0.753 175.637 174.900 -0.026 0.000 1.002 306 G CA 0.722 45.549 45.100 -0.455 0.000 0.729 306 G HN 0.367 nan 8.290 nan 0.000 0.517 307 V N -1.563 118.446 119.914 0.158 0.000 3.193 307 V HA 0.180 4.300 4.120 0.000 0.000 0.237 307 V C 1.067 177.421 176.094 0.432 0.000 1.447 307 V CA 0.860 63.363 62.300 0.339 0.000 1.227 307 V CB 1.042 33.124 31.823 0.432 0.000 1.040 307 V HN 0.194 nan 8.190 nan 0.000 0.458 308 V N 1.690 121.854 119.914 0.416 0.000 2.432 308 V HA 0.190 4.310 4.120 0.000 0.000 0.275 308 V C -0.321 175.948 176.094 0.292 0.000 1.043 308 V CA -0.498 61.980 62.300 0.297 0.000 0.925 308 V CB 1.135 33.169 31.823 0.351 0.000 0.985 308 V HN 0.586 nan 8.190 nan 0.000 0.466 309 W N 5.049 126.373 121.300 0.041 0.000 2.446 309 W HA 0.146 4.806 4.660 0.000 0.000 0.316 309 W C 0.732 177.265 176.519 0.024 0.000 1.376 309 W CA -0.358 57.044 57.345 0.097 0.000 1.300 309 W CB 0.690 30.240 29.460 0.150 0.000 1.351 309 W HN 0.809 nan 8.180 nan 0.000 0.530 310 E N 2.395 122.368 120.200 -0.379 0.000 2.204 310 E HA -0.202 4.148 4.350 0.000 0.000 0.194 310 E C 1.093 177.445 176.600 -0.413 0.000 0.989 310 E CA 1.110 57.315 56.400 -0.324 0.000 0.824 310 E CB 0.294 29.846 29.700 -0.246 0.000 0.756 310 E HN 0.462 nan 8.360 nan 0.000 0.477 311 D N 0.182 120.139 120.400 -0.737 0.000 2.289 311 D HA -0.036 4.604 4.640 0.000 0.000 0.207 311 D C 0.344 176.526 176.300 -0.197 0.000 0.966 311 D CA 0.687 54.426 54.000 -0.434 0.000 0.868 311 D CB 0.167 40.726 40.800 -0.402 0.000 0.943 311 D HN -0.030 nan 8.370 nan 0.000 0.514 312 N N 0.059 118.711 118.700 -0.080 0.000 2.653 312 N HA 0.108 4.848 4.740 0.000 0.000 0.261 312 N C -2.635 172.912 175.510 0.063 0.000 1.216 312 N CA -1.392 51.665 53.050 0.012 0.000 0.784 312 N CB 1.734 40.210 38.487 -0.017 0.000 1.327 312 N HN -0.223 nan 8.380 nan 0.000 0.539 313 P HA 0.139 nan 4.420 nan 0.000 0.256 313 P C 0.126 177.366 177.300 -0.100 0.000 1.335 313 P CA 0.331 63.389 63.100 -0.069 0.000 0.808 313 P CB 0.073 31.756 31.700 -0.029 0.000 1.305 314 K N -1.046 119.378 120.400 0.040 0.000 2.387 314 K HA 0.185 4.505 4.320 0.000 0.000 0.198 314 K C -0.140 176.582 176.600 0.203 0.000 1.022 314 K CA -0.104 56.350 56.287 0.278 0.000 1.128 314 K CB 0.052 32.706 32.500 0.258 0.000 0.853 314 K HN 0.106 nan 8.250 nan 0.000 0.523 315 F N 0.573 120.327 119.950 -0.326 0.000 2.507 315 F HA 0.433 4.960 4.527 0.000 0.000 0.325 315 F C -0.985 174.440 175.800 -0.624 0.000 1.116 315 F CA -1.084 56.672 58.000 -0.408 0.000 0.930 315 F CB 0.963 39.778 39.000 -0.309 0.000 1.146 315 F HN -0.230 nan 8.300 nan 0.000 0.447 316 F N 4.268 123.941 119.950 -0.462 0.000 2.577 316 F HA 0.512 5.039 4.527 0.000 0.000 0.318 316 F C -1.378 174.186 175.800 -0.395 0.000 1.065 316 F CA -1.070 56.805 58.000 -0.209 0.000 0.929 316 F CB 1.689 40.597 39.000 -0.153 0.000 1.237 316 F HN 0.253 nan 8.300 nan 0.000 0.468 317 Y N 3.009 123.416 120.300 0.178 0.000 2.350 317 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 317 Y C -0.490 175.489 175.900 0.133 0.000 0.961 317 Y CA -1.033 57.127 58.100 0.099 0.000 1.100 317 Y CB 1.401 39.923 38.460 0.102 0.000 1.179 317 Y HN 0.213 nan 8.280 nan 0.000 0.454 318 I N 2.867 123.589 120.570 0.253 0.000 2.331 318 I HA 0.326 4.496 4.170 0.000 0.000 0.292 318 I C 0.986 177.232 176.117 0.215 0.000 0.998 318 I CA -0.516 60.912 61.300 0.213 0.000 1.267 318 I CB 0.757 38.822 38.000 0.108 0.000 1.386 318 I HN 0.931 nan 8.210 nan 0.000 0.476 319 G N 6.118 115.109 108.800 0.318 0.000 2.198 319 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 319 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 319 G C 0.591 175.716 174.900 0.374 0.000 1.042 319 G CA -0.157 45.183 45.100 0.399 0.000 0.791 319 G HN 0.489 nan 8.290 nan 0.000 0.502 320 M N -0.959 118.783 119.600 0.236 0.000 2.441 320 M HA 0.195 4.675 4.480 0.000 0.000 0.244 320 M C 1.255 177.430 176.300 -0.209 0.000 1.122 320 M CA 0.612 55.915 55.300 0.006 0.000 1.041 320 M CB -0.113 32.484 32.600 -0.005 0.000 1.438 320 M HN 0.385 nan 8.290 nan 0.000 0.484 321 Q N 1.123 120.956 119.800 0.055 0.000 2.443 321 Q HA 0.082 4.422 4.340 0.000 0.000 0.232 321 Q C -0.034 176.139 176.000 0.288 0.000 1.026 321 Q CA 0.262 56.124 55.803 0.099 0.000 0.924 321 Q CB 0.340 29.171 28.738 0.154 0.000 1.256 321 Q HN 0.044 nan 8.270 nan 0.000 0.519 322 D N 0.381 120.973 120.400 0.321 0.000 2.382 322 D HA -0.017 4.623 4.640 0.000 0.000 0.240 322 D C -0.906 175.644 176.300 0.418 0.000 1.146 322 D CA 0.225 54.495 54.000 0.450 0.000 0.897 322 D CB 0.638 41.660 40.800 0.371 0.000 1.197 322 D HN 0.287 nan 8.370 nan 0.000 0.432 323 Q N 2.333 122.336 119.800 0.339 0.000 2.413 323 Q HA 0.245 4.585 4.340 0.000 0.000 0.258 323 Q C -0.241 175.734 176.000 -0.040 0.000 1.037 323 Q CA -0.587 55.368 55.803 0.254 0.000 0.764 323 Q CB 1.214 30.159 28.738 0.345 0.000 1.217 323 Q HN 0.623 nan 8.270 nan 0.000 0.490 324 W N 0.866 122.218 121.300 0.087 0.000 2.720 324 W HA 0.084 4.744 4.660 0.000 0.000 0.301 324 W C 0.177 176.582 176.519 -0.190 0.000 1.097 324 W CA 0.088 57.331 57.345 -0.169 0.000 1.573 324 W CB 0.025 29.365 29.460 -0.200 0.000 1.160 324 W HN 0.487 nan 8.180 nan 0.000 0.520 325 Y N 1.550 121.967 120.300 0.195 0.000 2.511 325 Y HA 0.054 4.604 4.550 0.000 0.000 0.347 325 Y C 1.518 177.431 175.900 0.020 0.000 1.257 325 Y CA 0.884 59.097 58.100 0.189 0.000 1.469 325 Y CB 0.669 39.251 38.460 0.203 0.000 1.353 325 Y HN -0.023 nan 8.280 nan 0.000 0.617 326 S N -0.310 115.393 115.700 0.005 0.000 4.585 326 S HA 0.072 4.542 4.470 0.000 0.000 0.155 326 S C 1.242 175.431 174.600 -0.685 0.000 0.954 326 S CA -0.186 57.800 58.200 -0.356 0.000 1.213 326 S CB -0.281 62.846 63.200 -0.122 0.000 1.901 326 S HN 0.338 nan 8.310 nan 0.000 0.805 327 F N 5.011 124.768 119.950 -0.323 0.000 2.161 327 F HA 0.019 4.546 4.527 0.000 0.000 0.300 327 F C 2.304 178.075 175.800 -0.048 0.000 1.089 327 F CA 1.528 59.469 58.000 -0.099 0.000 1.282 327 F CB -1.552 37.425 39.000 -0.039 0.000 1.010 327 F HN 0.633 nan 8.300 nan 0.000 0.485 328 N N -0.146 118.631 118.700 0.128 0.000 2.416 328 N HA -0.136 4.604 4.740 0.000 0.000 0.177 328 N C 1.592 177.105 175.510 0.004 0.000 1.036 328 N CA 0.896 54.008 53.050 0.103 0.000 0.901 328 N CB -0.900 37.627 38.487 0.067 0.000 0.976 328 N HN 0.335 nan 8.380 nan 0.000 0.444 329 M N -0.271 119.304 119.600 -0.043 0.000 2.080 329 M HA -0.104 4.376 4.480 0.000 0.000 0.260 329 M C 0.889 177.184 176.300 -0.009 0.000 1.068 329 M CA 1.701 56.954 55.300 -0.078 0.000 1.109 329 M CB -0.134 32.444 32.600 -0.036 0.000 1.342 329 M HN 0.064 nan 8.290 nan 0.000 0.405 330 F N 0.908 120.973 119.950 0.192 0.000 2.095 330 F HA -0.211 4.316 4.527 0.000 0.000 0.298 330 F C 2.035 177.882 175.800 0.077 0.000 1.104 330 F CA 1.195 59.293 58.000 0.164 0.000 1.232 330 F CB -1.774 37.356 39.000 0.216 0.000 0.987 330 F HN 0.208 nan 8.300 nan 0.000 0.475 331 D N 0.436 120.939 120.400 0.172 0.000 2.126 331 D HA -0.218 4.422 4.640 0.000 0.000 0.190 331 D C 2.363 178.502 176.300 -0.269 0.000 1.001 331 D CA 1.883 55.842 54.000 -0.067 0.000 0.841 331 D CB -0.744 39.786 40.800 -0.450 0.000 0.949 331 D HN 0.235 nan 8.370 nan 0.000 0.446 332 A N 0.472 123.041 122.820 -0.417 0.000 1.898 332 A HA -0.237 4.083 4.320 0.000 0.000 0.216 332 A C 2.115 179.644 177.584 -0.092 0.000 1.181 332 A CA 1.669 53.467 52.037 -0.399 0.000 0.620 332 A CB -0.665 18.118 19.000 -0.362 0.000 0.819 332 A HN 0.266 nan 8.150 nan 0.000 0.442 333 Q N -0.434 119.362 119.800 -0.006 0.000 2.077 333 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 333 Q C 2.409 178.497 176.000 0.147 0.000 0.989 333 Q CA 1.694 57.575 55.803 0.130 0.000 0.853 333 Q CB -0.465 28.404 28.738 0.218 0.000 0.907 333 Q HN 0.680 nan 8.270 nan 0.000 0.418 334 A N 0.494 123.394 122.820 0.134 0.000 1.933 334 A HA -0.169 4.151 4.320 0.000 0.000 0.218 334 A C 1.758 179.302 177.584 -0.068 0.000 1.175 334 A CA 0.865 52.917 52.037 0.024 0.000 0.628 334 A CB -0.966 18.065 19.000 0.052 0.000 0.814 334 A HN 0.542 nan 8.150 nan 0.000 0.444 335 W N -1.552 119.632 121.300 -0.193 0.000 2.358 335 W HA -0.195 4.465 4.660 0.000 0.000 0.303 335 W C 2.199 178.633 176.519 -0.141 0.000 1.208 335 W CA 1.583 58.823 57.345 -0.175 0.000 1.274 335 W CB -0.450 28.964 29.460 -0.075 0.000 1.138 335 W HN 0.602 nan 8.180 nan 0.000 0.515 336 Y N 1.117 121.433 120.300 0.026 0.000 2.163 336 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 336 Y C 2.457 178.297 175.900 -0.101 0.000 1.136 336 Y CA 2.314 60.400 58.100 -0.023 0.000 1.147 336 Y CB -0.943 37.509 38.460 -0.013 0.000 0.987 336 Y HN -0.137 nan 8.280 nan 0.000 0.509 337 A N 1.076 123.737 122.820 -0.265 0.000 1.917 337 A HA -0.264 4.056 4.320 0.000 0.000 0.219 337 A C 2.440 179.596 177.584 -0.713 0.000 1.182 337 A CA 2.026 53.716 52.037 -0.578 0.000 0.633 337 A CB -0.951 17.733 19.000 -0.527 0.000 0.819 337 A HN 0.569 nan 8.150 nan 0.000 0.448 338 R N -0.534 119.569 120.500 -0.662 0.000 2.091 338 R HA -0.205 4.135 4.340 0.000 0.000 0.238 338 R C 1.359 177.320 176.300 -0.566 0.000 1.136 338 R CA 2.117 57.696 56.100 -0.868 0.000 0.959 338 R CB -0.388 29.216 30.300 -1.160 0.000 0.856 338 R HN 0.453 nan 8.270 nan 0.000 0.437 339 D N -0.209 119.931 120.400 -0.433 0.000 2.149 339 D HA -0.124 4.516 4.640 0.000 0.000 0.201 339 D C 1.827 177.972 176.300 -0.259 0.000 0.972 339 D CA 1.143 54.976 54.000 -0.278 0.000 0.835 339 D CB -0.132 40.576 40.800 -0.153 0.000 0.966 339 D HN 0.197 nan 8.370 nan 0.000 0.476 340 V N 0.477 120.166 119.914 -0.374 0.000 2.295 340 V HA -0.217 3.903 4.120 0.000 0.000 0.246 340 V C 2.053 178.015 176.094 -0.220 0.000 1.049 340 V CA 1.380 63.535 62.300 -0.241 0.000 1.024 340 V CB -0.563 31.151 31.823 -0.181 0.000 0.648 340 V HN 0.162 nan 8.190 nan 0.000 0.447 341 I N -0.363 119.964 120.570 -0.406 0.000 2.264 341 I HA -0.270 3.900 4.170 0.000 0.000 0.248 341 I C 2.646 178.577 176.117 -0.310 0.000 1.111 341 I CA 2.390 63.358 61.300 -0.554 0.000 1.382 341 I CB -0.248 37.395 38.000 -0.595 0.000 1.060 341 I HN 0.334 nan 8.210 nan 0.000 0.418 342 M N -0.604 118.880 119.600 -0.193 0.000 2.541 342 M HA 0.112 4.592 4.480 0.000 0.000 0.252 342 M C 1.477 177.745 176.300 -0.053 0.000 1.125 342 M CA 0.904 56.149 55.300 -0.090 0.000 1.091 342 M CB 0.460 33.013 32.600 -0.079 0.000 1.420 342 M HN 0.476 nan 8.290 nan 0.000 0.486 343 G N 0.432 109.200 108.800 -0.054 0.000 2.179 343 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 343 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 343 G C 0.936 175.834 174.900 -0.004 0.000 0.990 343 G CA 0.167 45.263 45.100 -0.006 0.000 0.646 343 G HN 0.391 nan 8.290 nan 0.000 0.517 344 R N -0.601 119.882 120.500 -0.028 0.000 2.153 344 R HA 0.337 4.677 4.340 0.000 0.000 0.218 344 R C 0.709 177.020 176.300 0.017 0.000 1.072 344 R CA 0.813 56.908 56.100 -0.009 0.000 0.990 344 R CB 0.052 30.337 30.300 -0.026 0.000 0.889 344 R HN 0.403 nan 8.270 nan 0.000 0.452 345 L N 2.096 123.325 121.223 0.010 0.000 2.454 345 L HA 0.381 4.721 4.340 0.000 0.000 0.258 345 L C -2.441 174.475 176.870 0.077 0.000 1.025 345 L CA -2.193 52.686 54.840 0.064 0.000 0.901 345 L CB 1.757 43.873 42.059 0.095 0.000 1.210 345 L HN -0.144 nan 8.230 nan 0.000 0.457 346 P HA 0.163 nan 4.420 nan 0.000 0.275 346 P C -0.522 176.847 177.300 0.115 0.000 1.228 346 P CA -0.555 62.597 63.100 0.087 0.000 0.786 346 P CB 0.802 32.544 31.700 0.071 0.000 0.927 347 L N 4.458 125.743 121.223 0.105 0.000 2.417 347 L HA 0.364 4.704 4.340 0.000 0.000 0.268 347 L C -1.333 175.546 176.870 0.016 0.000 1.158 347 L CA -1.407 53.484 54.840 0.084 0.000 0.819 347 L CB -1.054 41.045 42.059 0.066 0.000 1.112 347 L HN 0.447 nan 8.230 nan 0.000 0.458 348 P HA 0.315 nan 4.420 nan 0.000 0.317 348 P C -0.822 176.420 177.300 -0.098 0.000 1.307 348 P CA -0.566 62.495 63.100 -0.065 0.000 0.749 348 P CB 0.465 32.121 31.700 -0.072 0.000 1.377 349 S N -1.384 114.274 115.700 -0.070 0.000 2.614 349 S HA 0.144 4.614 4.470 0.000 0.000 0.265 349 S C 1.250 175.797 174.600 -0.088 0.000 1.303 349 S CA -0.402 57.763 58.200 -0.059 0.000 1.000 349 S CB 0.763 63.944 63.200 -0.031 0.000 0.935 349 S HN 0.491 nan 8.310 nan 0.000 0.551 350 K N 0.690 121.047 120.400 -0.071 0.000 2.097 350 K HA -0.138 4.182 4.320 0.000 0.000 0.206 350 K C 2.001 178.562 176.600 -0.065 0.000 1.049 350 K CA 1.663 57.900 56.287 -0.082 0.000 0.933 350 K CB -0.291 32.166 32.500 -0.072 0.000 0.717 350 K HN 0.796 nan 8.250 nan 0.000 0.442 351 E N 0.399 120.573 120.200 -0.042 0.000 2.085 351 E HA -0.218 4.132 4.350 0.000 0.000 0.194 351 E C 1.928 178.522 176.600 -0.010 0.000 0.994 351 E CA 1.487 57.874 56.400 -0.020 0.000 0.801 351 E CB 0.042 29.735 29.700 -0.011 0.000 0.743 351 E HN 0.396 nan 8.360 nan 0.000 0.453 352 E N 0.225 120.411 120.200 -0.024 0.000 2.077 352 E HA -0.186 4.164 4.350 0.000 0.000 0.193 352 E C 2.137 178.738 176.600 0.002 0.000 0.989 352 E CA 1.064 57.460 56.400 -0.007 0.000 0.800 352 E CB -0.051 29.638 29.700 -0.019 0.000 0.746 352 E HN 0.264 nan 8.360 nan 0.000 0.452 353 M N 0.430 119.963 119.600 -0.112 0.000 2.080 353 M HA -0.203 4.277 4.480 0.000 0.000 0.260 353 M C 2.244 178.625 176.300 0.135 0.000 1.068 353 M CA 1.400 56.628 55.300 -0.121 0.000 1.109 353 M CB -0.157 32.270 32.600 -0.290 0.000 1.342 353 M HN -0.124 nan 8.290 nan 0.000 0.405 354 K N 0.568 121.007 120.400 0.065 0.000 2.026 354 K HA -0.066 4.254 4.320 0.000 0.000 0.208 354 K C 1.965 178.641 176.600 0.127 0.000 1.048 354 K CA 1.767 58.107 56.287 0.088 0.000 0.929 354 K CB -0.654 31.865 32.500 0.031 0.000 0.713 354 K HN 0.332 nan 8.250 nan 0.000 0.439 355 A N 1.100 123.982 122.820 0.103 0.000 1.908 355 A HA -0.252 4.068 4.320 0.000 0.000 0.218 355 A C 2.131 179.808 177.584 0.155 0.000 1.181 355 A CA 2.106 54.205 52.037 0.102 0.000 0.627 355 A CB -0.768 18.275 19.000 0.071 0.000 0.818 355 A HN 0.468 nan 8.150 nan 0.000 0.445 356 D N -0.463 120.077 120.400 0.233 0.000 2.078 356 D HA -0.121 4.519 4.640 0.000 0.000 0.193 356 D C 2.078 178.624 176.300 0.410 0.000 0.990 356 D CA 1.749 55.953 54.000 0.339 0.000 0.827 356 D CB 0.023 41.123 40.800 0.499 0.000 0.975 356 D HN 0.344 nan 8.370 nan 0.000 0.451 357 S N 0.337 116.306 115.700 0.448 0.000 2.387 357 S HA -0.209 4.261 4.470 0.000 0.000 0.230 357 S C 1.932 176.782 174.600 0.418 0.000 1.035 357 S CA 1.291 59.818 58.200 0.544 0.000 1.014 357 S CB -0.333 63.157 63.200 0.484 0.000 0.836 357 S HN 0.417 nan 8.310 nan 0.000 0.466 358 M N 1.175 120.929 119.600 0.256 0.000 2.229 358 M HA -0.063 4.417 4.480 0.000 0.000 0.264 358 M C 1.955 178.300 176.300 0.075 0.000 1.063 358 M CA 1.469 56.864 55.300 0.159 0.000 1.114 358 M CB -0.259 32.403 32.600 0.103 0.000 1.387 358 M HN 0.318 nan 8.290 nan 0.000 0.420 359 A N -0.513 122.333 122.820 0.044 0.000 1.968 359 A HA -0.119 4.201 4.320 0.000 0.000 0.217 359 A C 1.569 178.997 177.584 -0.260 0.000 1.169 359 A CA 1.015 52.988 52.037 -0.106 0.000 0.638 359 A CB -1.150 17.767 19.000 -0.138 0.000 0.812 359 A HN 0.803 nan 8.150 nan 0.000 0.446 360 W N -0.143 120.954 121.300 -0.338 0.000 2.418 360 W HA -0.039 4.621 4.660 0.000 0.000 0.292 360 W C 2.408 178.568 176.519 -0.598 0.000 1.213 360 W CA 1.417 58.340 57.345 -0.705 0.000 1.283 360 W CB -0.064 28.356 29.460 -1.732 0.000 1.119 360 W HN 0.339 nan 8.180 nan 0.000 0.542 361 R N 1.239 121.638 120.500 -0.169 0.000 2.092 361 R HA -0.116 4.224 4.340 0.000 0.000 0.231 361 R C 1.631 177.930 176.300 -0.002 0.000 1.119 361 R CA 1.980 58.116 56.100 0.061 0.000 0.970 361 R CB -0.747 29.724 30.300 0.286 0.000 0.864 361 R HN 0.195 nan 8.270 nan 0.000 0.440 362 E N 0.115 120.294 120.200 -0.036 0.000 2.058 362 E HA -0.248 4.102 4.350 0.000 0.000 0.194 362 E C 1.838 178.382 176.600 -0.093 0.000 0.997 362 E CA 1.679 58.045 56.400 -0.057 0.000 0.801 362 E CB -0.120 29.540 29.700 -0.067 0.000 0.746 362 E HN 0.135 nan 8.360 nan 0.000 0.450 363 K N 1.294 121.617 120.400 -0.129 0.000 2.026 363 K HA -0.203 4.117 4.320 0.000 0.000 0.208 363 K C 1.975 178.456 176.600 -0.198 0.000 1.048 363 K CA 1.571 57.784 56.287 -0.124 0.000 0.929 363 K CB -0.127 32.311 32.500 -0.104 0.000 0.713 363 K HN 0.070 nan 8.250 nan 0.000 0.439 364 E N 0.195 120.220 120.200 -0.291 0.000 2.086 364 E HA -0.243 4.107 4.350 0.000 0.000 0.200 364 E C 1.712 178.172 176.600 -0.233 0.000 1.012 364 E CA 1.688 57.809 56.400 -0.465 0.000 0.812 364 E CB -0.160 29.409 29.700 -0.218 0.000 0.743 364 E HN 0.349 nan 8.360 nan 0.000 0.453 365 L N 0.112 121.263 121.223 -0.119 0.000 2.465 365 L HA -0.075 4.265 4.340 0.000 0.000 0.224 365 L C 2.386 179.211 176.870 -0.076 0.000 1.145 365 L CA 0.721 55.519 54.840 -0.070 0.000 0.834 365 L CB -0.074 41.965 42.059 -0.033 0.000 0.944 365 L HN 0.115 nan 8.230 nan 0.000 0.451 366 T N -0.094 114.400 114.554 -0.100 0.000 3.035 366 T HA 0.030 4.380 4.350 0.000 0.000 0.268 366 T C 0.686 175.330 174.700 -0.094 0.000 1.109 366 T CA 0.235 62.282 62.100 -0.088 0.000 1.119 366 T CB -0.049 68.763 68.868 -0.093 0.000 0.900 366 T HN -0.130 nan 8.240 nan 0.000 0.503 367 L N 1.820 122.968 121.223 -0.124 0.000 2.410 367 L HA 0.172 4.512 4.340 0.000 0.000 0.273 367 L C 1.032 177.852 176.870 -0.083 0.000 1.144 367 L CA 0.407 55.171 54.840 -0.126 0.000 0.863 367 L CB 0.922 42.869 42.059 -0.186 0.000 1.140 367 L HN -0.019 nan 8.230 nan 0.000 0.463 368 V N 0.607 120.474 119.914 -0.079 0.000 2.854 368 V HA 0.136 4.256 4.120 0.000 0.000 0.236 368 V C 0.878 176.940 176.094 -0.053 0.000 1.157 368 V CA 0.835 63.102 62.300 -0.055 0.000 1.187 368 V CB 0.358 32.151 31.823 -0.050 0.000 0.949 368 V HN 0.836 nan 8.190 nan 0.000 0.488 369 T N -1.563 112.938 114.554 -0.088 0.000 2.929 369 T HA 0.663 5.013 4.350 0.000 0.000 0.284 369 T C 1.198 175.800 174.700 -0.164 0.000 1.014 369 T CA 0.138 62.178 62.100 -0.100 0.000 1.051 369 T CB 1.924 70.722 68.868 -0.117 0.000 1.028 369 T HN 0.292 nan 8.240 nan 0.000 0.485 370 A N 0.839 123.588 122.820 -0.119 0.000 1.997 370 A HA -0.171 4.149 4.320 0.000 0.000 0.221 370 A C 2.207 179.354 177.584 -0.729 0.000 1.172 370 A CA 2.143 54.053 52.037 -0.213 0.000 0.645 370 A CB -1.071 17.977 19.000 0.080 0.000 0.813 370 A HN 1.026 nan 8.150 nan 0.000 0.454 371 E N -0.520 119.308 120.200 -0.619 0.000 2.107 371 E HA -0.186 4.164 4.350 0.000 0.000 0.191 371 E C 1.916 177.993 176.600 -0.872 0.000 0.982 371 E CA 1.098 56.903 56.400 -0.993 0.000 0.809 371 E CB -0.095 29.367 29.700 -0.397 0.000 0.756 371 E HN 0.769 nan 8.360 nan 0.000 0.459 372 E N -0.013 119.899 120.200 -0.479 0.000 2.110 372 E HA -0.190 4.160 4.350 0.000 0.000 0.193 372 E C 2.115 178.531 176.600 -0.306 0.000 0.988 372 E CA 1.209 57.430 56.400 -0.299 0.000 0.804 372 E CB -0.002 29.587 29.700 -0.184 0.000 0.745 372 E HN 0.328 nan 8.360 nan 0.000 0.458 373 M N 0.078 119.422 119.600 -0.427 0.000 2.059 373 M HA -0.182 4.298 4.480 0.000 0.000 0.259 373 M C 2.434 178.439 176.300 -0.492 0.000 1.072 373 M CA 1.706 56.775 55.300 -0.385 0.000 1.117 373 M CB -0.591 31.802 32.600 -0.346 0.000 1.320 373 M HN 0.265 nan 8.290 nan 0.000 0.408 374 Y N -0.575 119.217 120.300 -0.847 0.000 2.274 374 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 374 Y C 2.227 178.088 175.900 -0.065 0.000 1.145 374 Y CA 1.289 59.014 58.100 -0.624 0.000 1.203 374 Y CB -2.206 35.703 38.460 -0.920 0.000 0.984 374 Y HN 0.095 nan 8.280 nan 0.000 0.533 375 T N 0.688 115.253 114.554 0.018 0.000 2.684 375 T HA -0.295 4.055 4.350 0.000 0.000 0.267 375 T C 1.516 176.300 174.700 0.140 0.000 1.036 375 T CA 1.985 64.164 62.100 0.132 0.000 1.148 375 T CB -0.872 67.998 68.868 0.003 0.000 0.863 375 T HN 0.610 nan 8.240 nan 0.000 0.436 376 Y N 1.689 121.984 120.300 -0.008 0.000 2.114 376 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 376 Y C 2.775 178.784 175.900 0.182 0.000 1.165 376 Y CA 2.120 60.263 58.100 0.070 0.000 1.148 376 Y CB -0.406 38.079 38.460 0.042 0.000 0.972 376 Y HN 0.200 nan 8.280 nan 0.000 0.504 377 Q N -0.412 119.579 119.800 0.319 0.000 2.124 377 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 377 Q C 2.358 178.386 176.000 0.047 0.000 0.977 377 Q CA 1.615 57.588 55.803 0.283 0.000 0.850 377 Q CB -0.587 28.407 28.738 0.427 0.000 0.901 377 Q HN 0.639 nan 8.270 nan 0.000 0.429 378 G N 0.108 108.902 108.800 -0.012 0.000 2.421 378 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 378 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 378 G C 0.942 175.771 174.900 -0.119 0.000 1.143 378 G CA 0.824 45.803 45.100 -0.202 0.000 0.784 378 G HN 0.342 nan 8.290 nan 0.000 0.541 379 D N -0.607 119.779 120.400 -0.024 0.000 2.224 379 D HA -0.084 4.556 4.640 0.000 0.000 0.205 379 D C 1.848 178.185 176.300 0.062 0.000 0.965 379 D CA 0.542 54.542 54.000 -0.001 0.000 0.852 379 D CB -0.111 40.686 40.800 -0.004 0.000 0.947 379 D HN 0.402 nan 8.370 nan 0.000 0.494 380 Y N 1.623 121.850 120.300 -0.120 0.000 2.163 380 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 380 Y C 2.117 177.871 175.900 -0.244 0.000 1.136 380 Y CA 1.071 59.001 58.100 -0.282 0.000 1.147 380 Y CB -0.518 37.725 38.460 -0.361 0.000 0.987 380 Y HN -0.146 nan 8.280 nan 0.000 0.509 381 I N 0.258 120.569 120.570 -0.431 0.000 2.286 381 I HA -0.301 3.869 4.170 0.000 0.000 0.248 381 I C 2.436 178.324 176.117 -0.381 0.000 1.115 381 I CA 1.631 62.625 61.300 -0.510 0.000 1.392 381 I CB -0.454 37.287 38.000 -0.432 0.000 1.065 381 I HN 0.274 nan 8.210 nan 0.000 0.418 382 Q N 1.552 121.180 119.800 -0.286 0.000 2.002 382 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 382 Q C 2.011 177.902 176.000 -0.182 0.000 0.988 382 Q CA 2.172 57.841 55.803 -0.223 0.000 0.843 382 Q CB -0.500 28.148 28.738 -0.151 0.000 0.908 382 Q HN 0.427 nan 8.270 nan 0.000 0.420 383 N N -0.388 118.222 118.700 -0.150 0.000 2.061 383 N HA -0.194 4.546 4.740 0.000 0.000 0.193 383 N C 1.813 177.196 175.510 -0.211 0.000 1.030 383 N CA 1.736 54.715 53.050 -0.119 0.000 0.856 383 N CB -0.216 38.258 38.487 -0.021 0.000 1.023 383 N HN 0.363 nan 8.380 nan 0.000 0.424 384 L N 1.321 122.329 121.223 -0.358 0.000 2.017 384 L HA -0.156 4.184 4.340 0.000 0.000 0.208 384 L C 2.612 179.374 176.870 -0.181 0.000 1.073 384 L CA 1.263 55.887 54.840 -0.359 0.000 0.745 384 L CB -0.579 41.175 42.059 -0.507 0.000 0.894 384 L HN 0.306 nan 8.230 nan 0.000 0.432 385 I N -3.024 117.443 120.570 -0.172 0.000 2.546 385 I HA -0.171 3.999 4.170 0.000 0.000 0.255 385 I C 1.500 177.602 176.117 -0.024 0.000 1.163 385 I CA 1.205 62.468 61.300 -0.062 0.000 1.457 385 I CB -0.543 37.444 38.000 -0.023 0.000 1.092 385 I HN 0.133 nan 8.210 nan 0.000 0.434 386 D N 1.569 121.934 120.400 -0.058 0.000 2.309 386 D HA -0.085 4.555 4.640 0.000 0.000 0.212 386 D C 2.061 178.368 176.300 0.012 0.000 0.968 386 D CA 1.299 55.283 54.000 -0.027 0.000 0.882 386 D CB -0.086 40.691 40.800 -0.037 0.000 0.918 386 D HN 0.513 nan 8.370 nan 0.000 0.503 387 M N -0.701 118.914 119.600 0.025 0.000 2.502 387 M HA 0.050 4.530 4.480 0.000 0.000 0.243 387 M C 0.296 176.670 176.300 0.124 0.000 1.130 387 M CA 0.568 55.918 55.300 0.082 0.000 1.055 387 M CB 0.693 33.356 32.600 0.106 0.000 1.457 387 M HN -0.273 nan 8.290 nan 0.000 0.488 388 T N 0.155 114.783 114.554 0.125 0.000 2.903 388 T HA 0.124 4.474 4.350 0.000 0.000 0.299 388 T C 0.146 174.951 174.700 0.175 0.000 1.093 388 T CA -0.718 61.495 62.100 0.188 0.000 1.002 388 T CB 1.862 70.889 68.868 0.266 0.000 1.127 388 T HN 0.288 nan 8.240 nan 0.000 0.488 389 D N 0.657 121.189 120.400 0.221 0.000 2.392 389 D HA -0.119 4.521 4.640 0.000 0.000 0.228 389 D C 0.405 176.798 176.300 0.155 0.000 1.003 389 D CA 0.121 54.228 54.000 0.178 0.000 0.917 389 D CB -0.508 40.395 40.800 0.171 0.000 0.890 389 D HN 0.477 nan 8.370 nan 0.000 0.532 390 Y N 1.920 122.193 120.300 -0.046 0.000 2.717 390 Y HA 0.157 4.707 4.550 0.000 0.000 0.330 390 Y C -1.977 173.797 175.900 -0.210 0.000 1.217 390 Y CA -1.841 55.970 58.100 -0.481 0.000 1.506 390 Y CB 0.359 38.324 38.460 -0.825 0.000 1.268 390 Y HN -0.097 nan 8.280 nan 0.000 0.561 391 P HA 0.041 nan 4.420 nan 0.000 0.267 391 P C -0.948 176.277 177.300 -0.125 0.000 1.209 391 P CA -0.062 62.850 63.100 -0.314 0.000 0.763 391 P CB 0.576 32.047 31.700 -0.383 0.000 0.816 392 S N 3.708 119.383 115.700 -0.041 0.000 2.592 392 S HA 0.677 5.147 4.470 0.000 0.000 0.271 392 S C -0.221 174.419 174.600 0.067 0.000 1.326 392 S CA -0.301 57.882 58.200 -0.028 0.000 1.024 392 S CB -0.124 63.030 63.200 -0.078 0.000 0.921 392 S HN 0.411 nan 8.310 nan 0.000 0.527 393 F N -1.211 118.734 119.950 -0.008 0.000 2.715 393 F HA 0.621 5.148 4.527 0.000 0.000 0.318 393 F C -0.889 174.927 175.800 0.026 0.000 1.141 393 F CA -1.409 56.594 58.000 0.006 0.000 0.950 393 F CB 0.644 39.656 39.000 0.019 0.000 1.374 393 F HN 0.447 nan 8.300 nan 0.000 0.477 394 D N 1.510 122.049 120.400 0.231 0.000 2.422 394 D HA 0.283 4.923 4.640 0.000 0.000 0.227 394 D C 0.836 177.201 176.300 0.108 0.000 1.190 394 D CA 0.216 54.269 54.000 0.088 0.000 0.905 394 D CB 0.512 41.377 40.800 0.110 0.000 1.034 394 D HN 0.631 nan 8.370 nan 0.000 0.507 395 I N 4.925 125.440 120.570 -0.091 0.000 2.202 395 I HA -0.112 4.058 4.170 0.000 0.000 0.242 395 I C -0.754 175.450 176.117 0.145 0.000 1.091 395 I CA 0.512 61.828 61.300 0.027 0.000 1.368 395 I CB -0.648 37.263 38.000 -0.148 0.000 1.058 395 I HN 0.352 nan 8.210 nan 0.000 0.410 396 P HA -0.223 nan 4.420 nan 0.000 0.216 396 P C 1.364 178.736 177.300 0.121 0.000 1.150 396 P CA 1.912 65.076 63.100 0.106 0.000 0.843 396 P CB -0.054 31.683 31.700 0.062 0.000 0.787 397 A N -1.293 121.591 122.820 0.106 0.000 1.968 397 A HA -0.123 4.197 4.320 0.000 0.000 0.217 397 A C 2.155 179.786 177.584 0.078 0.000 1.169 397 A CA 1.977 54.068 52.037 0.091 0.000 0.638 397 A CB -1.734 17.315 19.000 0.082 0.000 0.812 397 A HN 0.153 nan 8.150 nan 0.000 0.446 398 T N 1.152 115.788 114.554 0.137 0.000 2.788 398 T HA -0.135 4.215 4.350 0.000 0.000 0.268 398 T C 1.748 176.459 174.700 0.017 0.000 1.044 398 T CA 1.459 63.595 62.100 0.061 0.000 1.139 398 T CB -0.394 68.643 68.868 0.283 0.000 0.867 398 T HN 0.536 nan 8.240 nan 0.000 0.454 399 N N 1.219 120.052 118.700 0.221 0.000 2.120 399 N HA -0.055 4.685 4.740 0.000 0.000 0.188 399 N C 1.862 177.452 175.510 0.133 0.000 1.024 399 N CA 0.846 54.058 53.050 0.270 0.000 0.852 399 N CB -0.175 38.554 38.487 0.404 0.000 1.003 399 N HN 0.219 nan 8.380 nan 0.000 0.424 400 K N 0.839 121.301 120.400 0.104 0.000 2.057 400 K HA 0.008 4.328 4.320 0.000 0.000 0.207 400 K C 2.057 178.656 176.600 -0.002 0.000 1.049 400 K CA 0.968 57.302 56.287 0.078 0.000 0.931 400 K CB -1.066 31.483 32.500 0.081 0.000 0.714 400 K HN 0.231 nan 8.250 nan 0.000 0.440 401 T N 1.391 115.885 114.554 -0.099 0.000 2.665 401 T HA -0.151 4.199 4.350 0.000 0.000 0.268 401 T C 1.804 176.275 174.700 -0.382 0.000 1.035 401 T CA 1.487 63.426 62.100 -0.269 0.000 1.151 401 T CB -0.391 68.218 68.868 -0.432 0.000 0.862 401 T HN 0.042 nan 8.240 nan 0.000 0.438 402 F N 0.797 120.518 119.950 -0.382 0.000 2.126 402 F HA -0.017 4.510 4.527 0.000 0.000 0.299 402 F C 2.138 177.830 175.800 -0.179 0.000 1.096 402 F CA 0.441 58.159 58.000 -0.470 0.000 1.255 402 F CB -0.921 37.342 39.000 -1.228 0.000 0.997 402 F HN 0.064 nan 8.300 nan 0.000 0.479 403 L N 0.280 121.517 121.223 0.024 0.000 1.994 403 L HA -0.203 4.137 4.340 0.000 0.000 0.208 403 L C 2.212 179.027 176.870 -0.092 0.000 1.071 403 L CA 1.859 56.733 54.840 0.057 0.000 0.745 403 L CB -0.906 41.217 42.059 0.107 0.000 0.892 403 L HN 0.145 nan 8.230 nan 0.000 0.431 404 E N -1.194 118.993 120.200 -0.023 0.000 2.021 404 E HA -0.339 4.011 4.350 0.000 0.000 0.200 404 E C 1.845 178.310 176.600 -0.224 0.000 1.015 404 E CA 2.013 58.363 56.400 -0.084 0.000 0.824 404 E CB -0.623 29.108 29.700 0.051 0.000 0.762 404 E HN 0.693 nan 8.360 nan 0.000 0.454 405 W N 2.157 123.310 121.300 -0.246 0.000 2.305 405 W HA -0.280 4.380 4.660 0.000 0.000 0.308 405 W C 2.031 178.515 176.519 -0.058 0.000 1.226 405 W CA 1.707 59.001 57.345 -0.086 0.000 1.253 405 W CB -0.097 29.287 29.460 -0.127 0.000 1.146 405 W HN -0.114 nan 8.180 nan 0.000 0.507 406 K N -0.282 120.020 120.400 -0.164 0.000 2.063 406 K HA -0.225 4.096 4.320 0.000 0.000 0.208 406 K C 1.845 178.287 176.600 -0.264 0.000 1.048 406 K CA 2.275 58.344 56.287 -0.363 0.000 0.928 406 K CB -1.041 31.361 32.500 -0.164 0.000 0.713 406 K HN 0.505 nan 8.250 nan 0.000 0.442 407 H N -1.262 117.731 119.070 -0.127 0.000 2.357 407 H HA -0.035 4.521 4.556 0.000 0.000 0.301 407 H C 2.072 177.383 175.328 -0.029 0.000 1.082 407 H CA 1.392 57.391 56.048 -0.082 0.000 1.342 407 H CB -0.059 29.662 29.762 -0.069 0.000 1.389 407 H HN 0.456 nan 8.280 nan 0.000 0.511 408 H N 0.426 119.502 119.070 0.010 0.000 2.387 408 H HA -0.104 4.452 4.556 0.000 0.000 0.299 408 H C 2.062 177.361 175.328 -0.050 0.000 1.099 408 H CA 0.817 56.821 56.048 -0.073 0.000 1.315 408 H CB 0.221 29.908 29.762 -0.126 0.000 1.380 408 H HN 0.247 nan 8.280 nan 0.000 0.513 409 K N 0.863 121.195 120.400 -0.114 0.000 2.025 409 K HA -0.115 4.205 4.320 0.000 0.000 0.207 409 K C 2.192 178.664 176.600 -0.213 0.000 1.049 409 K CA 0.922 56.998 56.287 -0.352 0.000 0.933 409 K CB 0.043 32.047 32.500 -0.828 0.000 0.714 409 K HN 0.168 nan 8.250 nan 0.000 0.438 410 K N 1.079 121.461 120.400 -0.031 0.000 2.026 410 K HA -0.180 4.140 4.320 0.000 0.000 0.208 410 K C 2.005 178.623 176.600 0.031 0.000 1.048 410 K CA 1.546 57.888 56.287 0.091 0.000 0.929 410 K CB 0.016 32.564 32.500 0.081 0.000 0.713 410 K HN 0.193 nan 8.250 nan 0.000 0.439 411 E N 0.232 120.457 120.200 0.042 0.000 2.033 411 E HA -0.173 4.177 4.350 0.000 0.000 0.199 411 E C 0.534 177.135 176.600 0.001 0.000 1.011 411 E CA 0.939 57.361 56.400 0.036 0.000 0.815 411 E CB 0.024 29.776 29.700 0.086 0.000 0.755 411 E HN 0.077 nan 8.360 nan 0.000 0.451 412 N N -0.778 117.922 118.700 0.001 0.000 2.599 412 N HA 0.026 4.766 4.740 0.000 0.000 0.283 412 N C -0.255 175.198 175.510 -0.094 0.000 1.160 412 N CA -0.177 52.840 53.050 -0.054 0.000 0.869 412 N CB 0.962 39.443 38.487 -0.011 0.000 1.448 412 N HN -0.049 nan 8.380 nan 0.000 0.535 413 I N 2.980 123.392 120.570 -0.264 0.000 2.264 413 I HA -0.113 4.057 4.170 0.000 0.000 0.248 413 I C 1.561 177.597 176.117 -0.136 0.000 1.111 413 I CA 1.527 62.622 61.300 -0.342 0.000 1.382 413 I CB 0.140 37.670 38.000 -0.783 0.000 1.060 413 I HN 0.632 nan 8.210 nan 0.000 0.418 414 M N -0.687 118.828 119.600 -0.141 0.000 2.595 414 M HA 0.067 4.547 4.480 0.000 0.000 0.248 414 M C 1.538 177.762 176.300 -0.127 0.000 1.119 414 M CA 1.218 56.467 55.300 -0.086 0.000 1.079 414 M CB -1.336 31.311 32.600 0.078 0.000 1.472 414 M HN 0.496 nan 8.290 nan 0.000 0.501 415 T N -3.486 110.982 114.554 -0.143 0.000 3.091 415 T HA 0.106 4.456 4.350 0.000 0.000 0.277 415 T C 1.175 175.782 174.700 -0.156 0.000 0.996 415 T CA -0.498 61.518 62.100 -0.140 0.000 0.897 415 T CB -0.789 68.050 68.868 -0.048 0.000 1.109 415 T HN 0.229 nan 8.240 nan 0.000 0.534 416 F N 2.518 122.397 119.950 -0.118 0.000 2.202 416 F HA 0.189 4.716 4.527 0.000 0.000 0.301 416 F C 1.989 177.736 175.800 -0.088 0.000 1.082 416 F CA 0.513 58.524 58.000 0.018 0.000 1.313 416 F CB -0.618 38.342 39.000 -0.067 0.000 1.024 416 F HN 0.014 nan 8.300 nan 0.000 0.495 417 R N 0.528 120.328 120.500 -1.167 0.000 2.328 417 R HA -0.075 4.265 4.340 0.000 0.000 0.207 417 R C 0.821 176.908 176.300 -0.356 0.000 1.056 417 R CA 0.920 56.300 56.100 -1.200 0.000 1.016 417 R CB -0.549 29.074 30.300 -1.128 0.000 0.872 417 R HN 0.404 nan 8.270 nan 0.000 0.471 418 D N -0.489 119.784 120.400 -0.212 0.000 2.349 418 D HA 0.011 4.651 4.640 0.000 0.000 0.215 418 D C 0.581 176.752 176.300 -0.215 0.000 1.016 418 D CA 0.516 54.435 54.000 -0.135 0.000 0.870 418 D CB 0.251 40.936 40.800 -0.192 0.000 0.917 418 D HN 0.293 nan 8.370 nan 0.000 0.524 419 H N -0.051 119.014 119.070 -0.008 0.000 2.437 419 H HA 0.465 5.021 4.556 0.000 0.000 0.338 419 H C 0.045 175.337 175.328 -0.060 0.000 1.495 419 H CA 0.089 56.088 56.048 -0.082 0.000 1.453 419 H CB 1.218 30.852 29.762 -0.213 0.000 1.707 419 H HN -0.189 nan 8.280 nan 0.000 0.655 420 S N -0.650 114.889 115.700 -0.268 0.000 2.537 420 S HA 0.501 4.971 4.470 0.000 0.000 0.270 420 S C -1.719 172.478 174.600 -0.673 0.000 1.142 420 S CA -0.642 57.361 58.200 -0.329 0.000 0.870 420 S CB 1.234 64.373 63.200 -0.102 0.000 1.112 420 S HN 0.444 nan 8.310 nan 0.000 0.466 421 Y N 0.673 121.016 120.300 0.072 0.000 2.588 421 Y HA 0.571 5.121 4.550 0.000 0.000 0.343 421 Y C 0.072 175.965 175.900 -0.013 0.000 1.065 421 Y CA -1.386 56.730 58.100 0.027 0.000 1.038 421 Y CB 1.207 39.647 38.460 -0.034 0.000 1.297 421 Y HN 0.600 nan 8.280 nan 0.000 0.467 422 R N -0.047 120.542 120.500 0.148 0.000 2.349 422 R HA 0.592 4.932 4.340 0.000 0.000 0.299 422 R C -0.174 176.156 176.300 0.051 0.000 1.027 422 R CA -0.786 55.359 56.100 0.075 0.000 0.958 422 R CB 1.479 31.815 30.300 0.060 0.000 1.047 422 R HN 0.585 nan 8.270 nan 0.000 0.468 423 S N 3.537 119.260 115.700 0.039 0.000 2.515 423 S HA 0.006 4.476 4.470 0.000 0.000 0.285 423 S C 1.216 175.834 174.600 0.030 0.000 1.265 423 S CA -0.779 57.441 58.200 0.032 0.000 1.079 423 S CB 0.254 63.487 63.200 0.054 0.000 0.877 423 S HN 0.601 nan 8.310 nan 0.000 0.493 424 L N 5.067 126.301 121.223 0.019 0.000 2.551 424 L HA -0.002 4.338 4.340 0.000 0.000 0.228 424 L C 1.843 178.745 176.870 0.053 0.000 1.153 424 L CA 1.092 55.964 54.840 0.053 0.000 0.851 424 L CB -1.392 40.727 42.059 0.099 0.000 0.959 424 L HN 0.729 nan 8.230 nan 0.000 0.451 425 M N -1.145 118.465 119.600 0.016 0.000 2.556 425 M HA 0.045 4.525 4.480 0.000 0.000 0.264 425 M C 2.092 178.406 176.300 0.023 0.000 1.163 425 M CA 1.481 56.788 55.300 0.011 0.000 1.186 425 M CB -1.175 31.409 32.600 -0.027 0.000 1.321 425 M HN 0.363 nan 8.290 nan 0.000 0.485 426 T N -3.456 111.115 114.554 0.028 0.000 3.018 426 T HA 0.435 4.785 4.350 0.000 0.000 0.246 426 T C 1.614 176.333 174.700 0.031 0.000 1.026 426 T CA 1.142 63.259 62.100 0.029 0.000 1.081 426 T CB 0.524 69.412 68.868 0.034 0.000 0.970 426 T HN 0.468 nan 8.240 nan 0.000 0.475 427 G N 1.721 110.542 108.800 0.035 0.000 2.308 427 G HA2 -0.244 3.716 3.960 0.000 0.000 0.221 427 G HA3 -0.244 3.716 3.960 0.000 0.000 0.221 427 G C 0.503 175.422 174.900 0.032 0.000 1.032 427 G CA 0.323 45.444 45.100 0.034 0.000 0.623 427 G HN 1.266 nan 8.290 nan 0.000 0.506 428 T N 0.682 115.254 114.554 0.030 0.000 2.946 428 T HA 0.496 4.846 4.350 0.000 0.000 0.311 428 T C 0.810 175.525 174.700 0.025 0.000 1.063 428 T CA 0.079 62.194 62.100 0.025 0.000 1.139 428 T CB 1.010 69.893 68.868 0.024 0.000 0.994 428 T HN 0.260 nan 8.240 nan 0.000 0.547 429 M N 2.209 121.821 119.600 0.020 0.000 2.233 429 M HA 0.412 4.892 4.480 0.000 0.000 0.350 429 M C 0.606 176.908 176.300 0.003 0.000 1.176 429 M CA -0.584 54.726 55.300 0.017 0.000 1.150 429 M CB 0.892 33.500 32.600 0.013 0.000 1.530 429 M HN 1.008 nan 8.290 nan 0.000 0.459 430 A N 6.879 129.696 122.820 -0.005 0.000 2.401 430 A HA 0.593 4.913 4.320 0.000 0.000 0.259 430 A C -2.227 175.343 177.584 -0.024 0.000 1.103 430 A CA -1.136 50.885 52.037 -0.026 0.000 0.789 430 A CB -0.495 18.482 19.000 -0.039 0.000 1.035 430 A HN 0.502 nan 8.150 nan 0.000 0.491 431 P HA 0.130 nan 4.420 nan 0.000 0.275 431 P C -0.356 176.936 177.300 -0.013 0.000 1.228 431 P CA -0.479 62.608 63.100 -0.021 0.000 0.786 431 P CB 0.627 32.312 31.700 -0.026 0.000 0.927 432 K N 1.706 122.100 120.400 -0.010 0.000 2.494 432 K HA -0.091 4.229 4.320 0.000 0.000 0.273 432 K C 0.220 176.837 176.600 0.027 0.000 0.970 432 K CA 0.092 56.382 56.287 0.006 0.000 0.963 432 K CB 0.013 32.503 32.500 -0.017 0.000 0.913 432 K HN 0.559 nan 8.250 nan 0.000 0.502 433 H N 1.364 120.396 119.070 -0.063 0.000 2.615 433 H HA 0.020 4.576 4.556 0.000 0.000 0.363 433 H C 0.872 176.141 175.328 -0.098 0.000 1.148 433 H CA 0.385 56.338 56.048 -0.158 0.000 1.401 433 H CB 0.866 30.547 29.762 -0.135 0.000 1.461 433 H HN 0.725 nan 8.280 nan 0.000 0.588 434 H N 0.226 118.811 119.070 -0.809 0.000 2.543 434 H HA 0.097 4.653 4.556 0.000 0.000 0.286 434 H C -0.390 174.694 175.328 -0.407 0.000 1.037 434 H CA 0.858 56.579 56.048 -0.544 0.000 1.250 434 H CB -0.147 29.329 29.762 -0.476 0.000 1.373 434 H HN 0.324 nan 8.280 nan 0.000 0.580 435 T N 1.618 116.064 114.554 -0.180 0.000 2.952 435 T HA 0.368 4.718 4.350 0.000 0.000 0.305 435 T C -2.826 171.959 174.700 0.141 0.000 1.064 435 T CA -1.472 60.678 62.100 0.082 0.000 1.008 435 T CB 2.428 71.428 68.868 0.221 0.000 1.078 435 T HN -0.034 nan 8.240 nan 0.000 0.459 436 P HA 0.055 nan 4.420 nan 0.000 0.269 436 P C 0.101 177.487 177.300 0.144 0.000 1.217 436 P CA -0.404 62.760 63.100 0.106 0.000 0.783 436 P CB 0.693 32.414 31.700 0.036 0.000 0.898 437 W N 3.424 124.703 121.300 -0.034 0.000 2.333 437 W HA -0.196 4.464 4.660 0.000 0.000 0.316 437 W C 1.838 178.244 176.519 -0.189 0.000 1.215 437 W CA 1.239 58.471 57.345 -0.189 0.000 1.278 437 W CB -0.956 28.286 29.460 -0.364 0.000 1.154 437 W HN 0.311 nan 8.180 nan 0.000 0.486 438 I N 0.942 121.317 120.570 -0.325 0.000 2.700 438 I HA -0.258 3.912 4.170 0.000 0.000 0.261 438 I C 1.412 177.224 176.117 -0.508 0.000 1.219 438 I CA 2.089 63.047 61.300 -0.569 0.000 1.463 438 I CB -0.383 37.554 38.000 -0.105 0.000 1.092 438 I HN 0.009 nan 8.210 nan 0.000 0.452 439 D N 0.697 120.907 120.400 -0.316 0.000 2.388 439 D HA 0.218 4.858 4.640 0.000 0.000 0.208 439 D C 1.101 177.297 176.300 -0.174 0.000 1.035 439 D CA 0.443 54.308 54.000 -0.226 0.000 0.875 439 D CB 0.114 40.847 40.800 -0.111 0.000 0.984 439 D HN 0.315 nan 8.370 nan 0.000 0.508 440 A N 1.431 124.187 122.820 -0.107 0.000 2.639 440 A HA 0.126 4.446 4.320 0.000 0.000 0.295 440 A C 0.943 178.546 177.584 0.031 0.000 1.443 440 A CA 0.046 52.159 52.037 0.126 0.000 1.117 440 A CB -0.239 19.043 19.000 0.468 0.000 1.098 440 A HN 0.032 nan 8.150 nan 0.000 0.552 441 L N 1.178 122.396 121.223 -0.008 0.000 2.357 441 L HA 0.168 4.508 4.340 0.000 0.000 0.211 441 L C 0.817 177.769 176.870 0.137 0.000 1.075 441 L CA 0.819 55.584 54.840 -0.125 0.000 0.830 441 L CB -0.052 41.864 42.059 -0.238 0.000 0.996 441 L HN 0.647 nan 8.230 nan 0.000 0.467 442 D N 0.085 120.608 120.400 0.205 0.000 2.348 442 D HA -0.002 4.638 4.640 0.000 0.000 0.253 442 D C 0.237 176.781 176.300 0.406 0.000 1.161 442 D CA 0.098 54.267 54.000 0.280 0.000 0.876 442 D CB 1.248 42.178 40.800 0.218 0.000 1.160 442 D HN 0.259 nan 8.370 nan 0.000 0.459 443 D N 0.605 121.270 120.400 0.441 0.000 2.349 443 D HA -0.045 4.595 4.640 0.000 0.000 0.214 443 D C 0.366 176.817 176.300 0.253 0.000 1.063 443 D CA -0.341 53.931 54.000 0.453 0.000 0.847 443 D CB -0.292 40.852 40.800 0.574 0.000 0.933 443 D HN 0.155 nan 8.370 nan 0.000 0.513 444 S N 0.584 116.422 115.700 0.230 0.000 2.565 444 S HA 0.107 4.577 4.470 0.000 0.000 0.276 444 S C 1.407 176.115 174.600 0.181 0.000 1.326 444 S CA -0.910 57.401 58.200 0.185 0.000 1.045 444 S CB 1.397 64.701 63.200 0.174 0.000 0.918 444 S HN 0.094 nan 8.310 nan 0.000 0.505 445 L N 2.114 123.437 121.223 0.167 0.000 2.034 445 L HA -0.191 4.149 4.340 0.000 0.000 0.217 445 L C 2.216 179.209 176.870 0.205 0.000 1.077 445 L CA 2.773 57.719 54.840 0.177 0.000 0.769 445 L CB -1.920 40.264 42.059 0.209 0.000 0.890 445 L HN 1.102 nan 8.230 nan 0.000 0.435 446 E N -0.466 119.845 120.200 0.184 0.000 2.038 446 E HA -0.208 4.142 4.350 0.000 0.000 0.195 446 E C 2.012 178.716 176.600 0.173 0.000 1.000 446 E CA 1.512 58.009 56.400 0.162 0.000 0.803 446 E CB -0.137 29.645 29.700 0.136 0.000 0.750 446 E HN 0.632 nan 8.360 nan 0.000 0.448 447 A N -0.319 122.617 122.820 0.193 0.000 2.121 447 A HA -0.148 4.172 4.320 0.000 0.000 0.218 447 A C 1.845 179.632 177.584 0.338 0.000 1.154 447 A CA 0.986 53.158 52.037 0.226 0.000 0.679 447 A CB -0.579 18.552 19.000 0.219 0.000 0.795 447 A HN 0.589 nan 8.150 nan 0.000 0.458 448 Y N -0.403 119.989 120.300 0.153 0.000 2.420 448 Y HA 0.198 4.748 4.550 0.000 0.000 0.292 448 Y C 1.518 177.474 175.900 0.094 0.000 1.119 448 Y CA 1.079 59.224 58.100 0.073 0.000 1.229 448 Y CB 0.118 38.474 38.460 -0.174 0.000 1.026 448 Y HN 0.177 nan 8.280 nan 0.000 0.554 449 L N 0.182 121.517 121.223 0.186 0.000 2.607 449 L HA 0.134 4.474 4.340 0.000 0.000 0.228 449 L C 1.015 177.936 176.870 0.085 0.000 1.123 449 L CA 0.085 54.980 54.840 0.090 0.000 0.890 449 L CB -0.271 41.855 42.059 0.112 0.000 1.103 449 L HN 0.162 nan 8.230 nan 0.000 0.468 450 S N 0.000 115.775 115.700 0.125 0.000 2.498 450 S HA 0.000 4.470 4.470 0.000 0.000 0.327 450 S CA 0.000 58.240 58.200 0.066 0.000 1.107 450 S CB 0.000 63.225 63.200 0.042 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517