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 2e40_1_B DATA FIRST_RESID 4 DATA SEQUENCE AKLPKSFVWG YATAAYQIEG SPDKDGREPS IWDTFCKAPG KIADGSSGDV DATA SEQUENCE ATDSYNRWRE DVQLLKSYGV KAYRFSLSWS RIIPKGGRSD PVNGAGIKHY DATA SEQUENCE RTLIEELVKE GITPFVTLYH WDLPQALDDR YGGWLNKEEA IQDFTNYAKL DATA SEQUENCE CFESFGDLVQ NWITFNEPWV ISVMGYGNGI FAPGHVSNTE PWIVSHHIIL DATA SEQUENCE AHAHAVKLYR DEFKEKQGGQ IGITLDSHWL IPYDDTDASK EATLRAMEFK DATA SEQUENCE LGRFANPIYK GEYPPRIKKI LGDRLPEFTP EEIELVKGSS DFFGLNTYTT DATA SEQUENCE HLVQDGGSDE LAGFVKTGHT RADGTQLGTQ SDMGWLQTYG PGFRWLLNYL DATA SEQUENCE WKAYDKPVYV TENGFPVKGE NDLPVEQAVD DTDRQAYYRD YTEALLQAVT DATA SEQUENCE EDGADVRGYF GWSLLDNFEW AEGYKVRFGV THVDYETQKR TPKKSAEFLS DATA SEQUENCE RWFKEHIEE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.521 177.584 -0.105 0.000 1.274 4 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 4 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 5 K N 1.580 121.905 120.400 -0.124 0.000 2.477 5 K HA 0.691 5.011 4.320 -0.001 0.000 0.255 5 K C -0.878 175.630 176.600 -0.154 0.000 0.952 5 K CA -0.786 55.404 56.287 -0.160 0.000 0.826 5 K CB 2.333 34.730 32.500 -0.172 0.000 1.331 5 K HN 0.622 nan 8.250 nan 0.000 0.437 6 L N 2.381 123.484 121.223 -0.201 0.000 2.452 6 L HA 0.267 4.607 4.340 -0.001 0.000 0.267 6 L C -2.115 174.713 176.870 -0.070 0.000 1.188 6 L CA -1.910 52.808 54.840 -0.203 0.000 0.821 6 L CB 0.043 41.821 42.059 -0.467 0.000 1.102 6 L HN 0.281 nan 8.230 nan 0.000 0.470 7 P HA -0.062 nan 4.420 nan 0.000 0.266 7 P C 0.133 177.492 177.300 0.099 0.000 1.193 7 P CA 0.026 63.157 63.100 0.052 0.000 0.770 7 P CB 0.500 32.246 31.700 0.077 0.000 0.836 8 K N 1.894 122.335 120.400 0.068 0.000 2.211 8 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 8 K C 1.550 178.223 176.600 0.121 0.000 1.047 8 K CA 1.894 58.230 56.287 0.081 0.000 0.935 8 K CB -0.283 32.247 32.500 0.049 0.000 0.728 8 K HN 0.515 nan 8.250 nan 0.000 0.452 9 S N -0.179 115.593 115.700 0.119 0.000 2.561 9 S HA -0.063 4.406 4.470 -0.001 0.000 0.225 9 S C 0.599 175.283 174.600 0.141 0.000 0.977 9 S CA -0.396 57.873 58.200 0.115 0.000 0.926 9 S CB -0.516 62.737 63.200 0.088 0.000 0.769 9 S HN 0.279 nan 8.310 nan 0.000 0.533 10 F N 3.693 123.668 119.950 0.042 0.000 2.607 10 F HA 0.328 4.855 4.527 -0.001 0.000 0.374 10 F C 0.206 176.039 175.800 0.055 0.000 1.104 10 F CA -0.302 57.722 58.000 0.040 0.000 1.296 10 F CB 0.778 39.814 39.000 0.061 0.000 1.085 10 F HN 0.129 nan 8.300 nan 0.000 0.584 11 V N 5.953 125.643 119.914 -0.373 0.000 2.628 11 V HA 0.619 4.738 4.120 -0.001 0.000 0.306 11 V C -1.029 174.819 176.094 -0.410 0.000 1.045 11 V CA -0.778 61.380 62.300 -0.237 0.000 0.905 11 V CB 1.515 33.218 31.823 -0.200 0.000 0.997 11 V HN 0.930 nan 8.190 nan 0.000 0.436 12 W N 3.073 124.036 121.300 -0.561 0.000 3.029 12 W HA 0.952 5.611 4.660 -0.001 0.000 0.339 12 W C -0.307 175.744 176.519 -0.778 0.000 1.198 12 W CA -0.496 56.334 57.345 -0.859 0.000 1.148 12 W CB 1.300 29.953 29.460 -1.346 0.000 1.451 12 W HN 1.202 nan 8.180 nan 0.000 0.564 13 G N 0.785 109.012 108.800 -0.955 0.000 2.441 13 G HA2 0.430 4.390 3.960 -0.001 0.000 0.225 13 G HA3 0.430 4.390 3.960 -0.001 0.000 0.225 13 G C -2.703 171.833 174.900 -0.607 0.000 1.200 13 G CA -0.838 43.687 45.100 -0.959 0.000 0.947 13 G HN 0.554 nan 8.290 nan 0.000 0.484 14 Y N -0.184 120.260 120.300 0.239 0.000 2.605 14 Y HA 0.801 5.350 4.550 -0.001 0.000 0.343 14 Y C 0.476 176.630 175.900 0.423 0.000 1.036 14 Y CA -0.220 58.086 58.100 0.344 0.000 1.065 14 Y CB 2.402 41.016 38.460 0.258 0.000 1.288 14 Y HN 0.921 nan 8.280 nan 0.000 0.481 15 A N 0.767 123.844 122.820 0.428 0.000 2.374 15 A HA 0.907 5.226 4.320 -0.001 0.000 0.317 15 A C -0.554 176.973 177.584 -0.095 0.000 1.094 15 A CA -0.321 51.840 52.037 0.207 0.000 0.765 15 A CB 1.209 20.430 19.000 0.368 0.000 1.268 15 A HN 0.783 nan 8.150 nan 0.000 0.438 16 T N -1.997 112.520 114.554 -0.061 0.000 2.812 16 T HA 0.863 5.213 4.350 -0.001 0.000 0.294 16 T C -0.544 174.210 174.700 0.090 0.000 1.159 16 T CA -0.165 61.818 62.100 -0.195 0.000 1.008 16 T CB 1.570 70.422 68.868 -0.027 0.000 1.289 16 T HN 2.112 nan 8.240 nan 0.000 0.514 17 A N -0.057 122.785 122.820 0.037 0.000 2.393 17 A HA 0.883 5.203 4.320 -0.001 0.000 0.306 17 A C 1.243 178.804 177.584 -0.040 0.000 1.050 17 A CA -0.386 51.526 52.037 -0.209 0.000 0.724 17 A CB 1.139 19.654 19.000 -0.810 0.000 1.248 17 A HN 1.588 nan 8.150 nan 0.000 0.424 18 A N 1.154 124.016 122.820 0.071 0.000 1.869 18 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 18 A C 1.836 179.496 177.584 0.128 0.000 1.203 18 A CA 2.458 54.607 52.037 0.186 0.000 0.638 18 A CB -1.132 18.045 19.000 0.295 0.000 0.831 18 A HN 1.415 nan 8.150 nan 0.000 0.450 19 Y N 0.576 120.887 120.300 0.019 0.000 2.352 19 Y HA -0.153 4.396 4.550 -0.000 0.000 0.292 19 Y C 2.454 178.241 175.900 -0.189 0.000 1.136 19 Y CA 1.984 60.059 58.100 -0.042 0.000 1.227 19 Y CB -0.234 38.246 38.460 0.032 0.000 0.991 19 Y HN 0.486 nan 8.280 nan 0.000 0.545 20 Q N -0.582 119.043 119.800 -0.291 0.000 2.378 20 Q HA -0.005 4.335 4.340 -0.001 0.000 0.205 20 Q C 1.756 177.668 176.000 -0.146 0.000 0.954 20 Q CA 1.559 57.165 55.803 -0.327 0.000 0.901 20 Q CB 0.159 28.679 28.738 -0.363 0.000 0.981 20 Q HN 0.765 nan 8.270 nan 0.000 0.483 21 I N -4.897 115.618 120.570 -0.092 0.000 4.607 21 I HA 0.149 4.319 4.170 -0.001 0.000 0.324 21 I C 1.460 177.586 176.117 0.015 0.000 1.279 21 I CA -0.090 61.207 61.300 -0.006 0.000 1.286 21 I CB 0.140 38.158 38.000 0.030 0.000 1.265 21 I HN -0.137 nan 8.210 nan 0.000 0.446 22 E N 2.626 122.840 120.200 0.023 0.000 2.031 22 E HA 0.089 4.439 4.350 -0.001 0.000 0.193 22 E C 1.529 178.150 176.600 0.036 0.000 0.994 22 E CA 1.303 57.756 56.400 0.089 0.000 0.800 22 E CB -0.327 29.466 29.700 0.154 0.000 0.752 22 E HN 0.679 nan 8.360 nan 0.000 0.447 23 G N 0.474 109.221 108.800 -0.089 0.000 2.562 23 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.250 23 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.250 23 G C 0.120 174.959 174.900 -0.101 0.000 1.269 23 G CA -0.078 44.959 45.100 -0.104 0.000 0.919 23 G HN 0.308 nan 8.290 nan 0.000 0.574 24 S N 0.800 116.442 115.700 -0.096 0.000 3.477 24 S HA -0.164 4.306 4.470 -0.001 0.000 0.371 24 S C -0.290 174.178 174.600 -0.220 0.000 0.965 24 S CA 1.452 59.549 58.200 -0.172 0.000 1.239 24 S CB -0.647 62.386 63.200 -0.278 0.000 0.918 24 S HN 0.960 nan 8.310 nan 0.000 0.498 25 P HA -0.111 nan 4.420 nan 0.000 0.218 25 P C 0.525 177.789 177.300 -0.060 0.000 1.148 25 P CA 1.878 64.950 63.100 -0.047 0.000 0.822 25 P CB -0.065 31.645 31.700 0.016 0.000 0.784 26 D N -2.123 118.228 120.400 -0.083 0.000 2.650 26 D HA 0.131 4.771 4.640 -0.001 0.000 0.265 26 D C 0.210 176.452 176.300 -0.097 0.000 1.339 26 D CA -0.536 53.422 54.000 -0.070 0.000 0.816 26 D CB -0.338 40.442 40.800 -0.034 0.000 1.091 26 D HN 0.083 nan 8.370 nan 0.000 0.483 27 K N 0.607 120.902 120.400 -0.175 0.000 2.098 27 K HA 0.213 4.532 4.320 -0.001 0.000 0.261 27 K C -0.343 176.142 176.600 -0.193 0.000 0.987 27 K CA -0.376 55.805 56.287 -0.177 0.000 0.916 27 K CB 0.532 32.895 32.500 -0.228 0.000 1.039 27 K HN -0.240 nan 8.250 nan 0.000 0.455 28 D N 2.221 122.572 120.400 -0.081 0.000 2.692 28 D HA -0.199 4.440 4.640 -0.001 0.000 0.233 28 D C 0.622 176.911 176.300 -0.019 0.000 1.172 28 D CA 1.708 55.695 54.000 -0.021 0.000 0.636 28 D CB -1.378 39.447 40.800 0.042 0.000 1.028 28 D HN 0.986 nan 8.370 nan 0.000 0.419 29 G N -0.184 108.605 108.800 -0.018 0.000 2.179 29 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.260 29 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.260 29 G C 0.440 175.341 174.900 0.002 0.000 0.977 29 G CA 0.487 45.589 45.100 0.004 0.000 0.641 29 G HN 0.685 nan 8.290 nan 0.000 0.533 30 R N 1.185 121.664 120.500 -0.035 0.000 2.491 30 R HA 0.467 4.806 4.340 -0.001 0.000 0.283 30 R C 0.087 176.384 176.300 -0.006 0.000 1.072 30 R CA 0.138 56.229 56.100 -0.014 0.000 1.048 30 R CB 0.290 30.553 30.300 -0.061 0.000 0.983 30 R HN 0.495 nan 8.270 nan 0.000 0.450 31 E N 4.196 124.403 120.200 0.013 0.000 2.249 31 E HA 0.343 4.692 4.350 -0.001 0.000 0.263 31 E C -2.430 174.175 176.600 0.009 0.000 0.950 31 E CA -2.384 54.017 56.400 0.001 0.000 0.827 31 E CB 1.562 31.256 29.700 -0.010 0.000 1.220 31 E HN 0.499 nan 8.360 nan 0.000 0.411 32 P HA -0.095 nan 4.420 nan 0.000 0.265 32 P C -0.734 176.561 177.300 -0.008 0.000 1.187 32 P CA 0.353 63.460 63.100 0.011 0.000 0.766 32 P CB 0.527 32.226 31.700 -0.001 0.000 0.820 33 S N 2.119 117.830 115.700 0.018 0.000 2.718 33 S HA 0.372 4.842 4.470 -0.001 0.000 0.300 33 S C 1.370 175.957 174.600 -0.022 0.000 1.117 33 S CA -0.751 57.453 58.200 0.006 0.000 1.002 33 S CB 0.527 63.772 63.200 0.075 0.000 1.092 33 S HN 0.470 nan 8.310 nan 0.000 0.542 34 I N -2.729 117.815 120.570 -0.043 0.000 2.567 34 I HA 0.033 4.202 4.170 -0.001 0.000 0.257 34 I C 1.610 177.625 176.117 -0.170 0.000 1.184 34 I CA 0.912 62.138 61.300 -0.123 0.000 1.451 34 I CB -0.394 37.491 38.000 -0.193 0.000 1.089 34 I HN 0.632 nan 8.210 nan 0.000 0.441 35 W N 2.235 123.441 121.300 -0.157 0.000 2.476 35 W HA -0.041 4.619 4.660 -0.000 0.000 0.281 35 W C 1.971 178.385 176.519 -0.175 0.000 1.230 35 W CA 1.281 58.503 57.345 -0.204 0.000 1.287 35 W CB -0.168 28.978 29.460 -0.523 0.000 1.108 35 W HN 0.168 nan 8.180 nan 0.000 0.567 36 D N -1.059 119.343 120.400 0.003 0.000 2.117 36 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 36 D C 2.082 178.450 176.300 0.114 0.000 0.987 36 D CA 2.121 56.196 54.000 0.125 0.000 0.829 36 D CB -0.437 40.433 40.800 0.117 0.000 0.961 36 D HN -0.042 nan 8.370 nan 0.000 0.460 37 T N -0.015 114.576 114.554 0.062 0.000 2.737 37 T HA -0.147 4.203 4.350 -0.001 0.000 0.265 37 T C 1.592 176.340 174.700 0.079 0.000 1.038 37 T CA 0.568 62.696 62.100 0.045 0.000 1.144 37 T CB -0.459 68.411 68.868 0.004 0.000 0.866 37 T HN 0.087 nan 8.240 nan 0.000 0.434 38 F N 1.594 121.473 119.950 -0.118 0.000 2.126 38 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 38 F C 2.314 178.123 175.800 0.015 0.000 1.096 38 F CA 0.445 58.354 58.000 -0.151 0.000 1.255 38 F CB -0.663 38.064 39.000 -0.455 0.000 0.997 38 F HN 0.170 nan 8.300 nan 0.000 0.479 39 C N 0.270 119.701 119.300 0.217 0.000 2.466 39 C HA -0.072 4.387 4.460 -0.001 0.000 0.283 39 C C 2.267 177.299 174.990 0.071 0.000 1.472 39 C CA 0.590 59.725 59.018 0.196 0.000 1.765 39 C CB -1.555 26.379 27.740 0.323 0.000 1.724 39 C HN 0.356 nan 8.230 nan 0.000 0.560 40 K N 0.845 121.263 120.400 0.029 0.000 2.404 40 K HA 0.218 4.537 4.320 -0.001 0.000 0.194 40 K C 0.652 177.228 176.600 -0.039 0.000 1.023 40 K CA -0.014 56.278 56.287 0.007 0.000 1.094 40 K CB 0.253 32.763 32.500 0.017 0.000 0.841 40 K HN 0.352 nan 8.250 nan 0.000 0.523 41 A N 3.748 126.505 122.820 -0.104 0.000 2.276 41 A HA 0.280 4.599 4.320 -0.001 0.000 0.300 41 A C -2.304 175.196 177.584 -0.141 0.000 1.235 41 A CA -1.608 50.343 52.037 -0.142 0.000 0.867 41 A CB -0.058 18.802 19.000 -0.232 0.000 1.137 41 A HN -0.027 nan 8.150 nan 0.000 0.527 42 P HA 0.162 nan 4.420 nan 0.000 0.266 42 P C 0.962 178.220 177.300 -0.071 0.000 1.195 42 P CA 1.466 64.532 63.100 -0.056 0.000 0.768 42 P CB 0.893 32.574 31.700 -0.033 0.000 0.838 43 G N 2.610 111.385 108.800 -0.042 0.000 2.234 43 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 43 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 43 G C 1.173 176.045 174.900 -0.047 0.000 0.987 43 G CA 0.227 45.309 45.100 -0.030 0.000 0.625 43 G HN 0.501 nan 8.290 nan 0.000 0.532 44 K N -0.218 120.097 120.400 -0.141 0.000 2.116 44 K HA 0.217 4.537 4.320 -0.001 0.000 0.203 44 K C 1.165 177.775 176.600 0.016 0.000 1.052 44 K CA 0.750 56.897 56.287 -0.232 0.000 0.952 44 K CB 0.158 32.135 32.500 -0.872 0.000 0.729 44 K HN 0.464 nan 8.250 nan 0.000 0.446 45 I N 0.830 121.445 120.570 0.075 0.000 2.339 45 I HA 0.175 4.345 4.170 -0.001 0.000 0.290 45 I C 1.408 177.616 176.117 0.152 0.000 0.994 45 I CA -0.729 60.696 61.300 0.208 0.000 1.191 45 I CB 0.809 38.990 38.000 0.302 0.000 1.343 45 I HN -0.088 nan 8.210 nan 0.000 0.458 46 A N 5.775 128.687 122.820 0.154 0.000 1.915 46 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 46 A C 1.306 178.952 177.584 0.105 0.000 1.198 46 A CA 2.451 54.559 52.037 0.119 0.000 0.647 46 A CB -0.546 18.524 19.000 0.117 0.000 0.825 46 A HN 0.814 nan 8.150 nan 0.000 0.456 47 D N -2.586 117.887 120.400 0.121 0.000 2.388 47 D HA 0.338 4.977 4.640 -0.001 0.000 0.221 47 D C 0.988 177.363 176.300 0.126 0.000 1.133 47 D CA 0.542 54.612 54.000 0.118 0.000 0.831 47 D CB -0.847 40.033 40.800 0.133 0.000 0.962 47 D HN 0.897 nan 8.370 nan 0.000 0.502 48 G N 0.591 109.466 108.800 0.126 0.000 2.225 48 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.267 48 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.267 48 G C 0.450 175.436 174.900 0.143 0.000 1.024 48 G CA 0.823 45.991 45.100 0.113 0.000 0.784 48 G HN 0.785 nan 8.290 nan 0.000 0.507 49 S N -1.217 114.615 115.700 0.220 0.000 2.690 49 S HA 0.920 5.390 4.470 -0.001 0.000 0.285 49 S C 0.281 175.032 174.600 0.252 0.000 1.135 49 S CA 0.637 58.994 58.200 0.262 0.000 1.020 49 S CB 2.371 65.829 63.200 0.431 0.000 1.159 49 S HN 2.026 nan 8.310 nan 0.000 0.534 50 S N -1.943 113.821 115.700 0.108 0.000 2.672 50 S HA 0.637 5.106 4.470 -0.001 0.000 0.271 50 S C 0.273 174.478 174.600 -0.658 0.000 1.171 50 S CA -0.461 57.611 58.200 -0.214 0.000 0.817 50 S CB 0.656 63.854 63.200 -0.003 0.000 1.150 50 S HN 1.384 nan 8.310 nan 0.000 0.478 51 G N -0.102 108.178 108.800 -0.866 0.000 3.383 51 G HA2 0.201 4.161 3.960 -0.001 0.000 0.251 51 G HA3 0.201 4.161 3.960 -0.001 0.000 0.251 51 G C 0.178 174.757 174.900 -0.534 0.000 1.203 51 G CA -0.100 44.340 45.100 -1.100 0.000 0.852 51 G HN 0.649 nan 8.290 nan 0.000 0.531 52 D N 0.159 120.410 120.400 -0.249 0.000 2.182 52 D HA -0.098 4.542 4.640 -0.001 0.000 0.201 52 D C 2.285 178.508 176.300 -0.128 0.000 0.986 52 D CA 0.961 54.884 54.000 -0.127 0.000 0.847 52 D CB 0.460 41.223 40.800 -0.061 0.000 0.942 52 D HN 0.309 nan 8.370 nan 0.000 0.467 53 V N -0.720 119.111 119.914 -0.139 0.000 3.137 53 V HA 0.350 4.470 4.120 -0.001 0.000 0.236 53 V C 1.237 177.278 176.094 -0.088 0.000 1.260 53 V CA 0.565 62.804 62.300 -0.103 0.000 1.244 53 V CB 0.011 31.775 31.823 -0.099 0.000 1.016 53 V HN 0.277 nan 8.190 nan 0.000 0.477 54 A N 1.576 124.343 122.820 -0.090 0.000 5.483 54 A HA -0.402 3.917 4.320 -0.001 0.000 0.309 54 A C 1.531 179.177 177.584 0.103 0.000 1.898 54 A CA 2.628 54.696 52.037 0.051 0.000 0.716 54 A CB -2.121 16.863 19.000 -0.028 0.000 1.309 54 A HN 1.227 nan 8.150 nan 0.000 0.380 55 T N -2.447 112.188 114.554 0.134 0.000 3.163 55 T HA 0.419 4.769 4.350 -0.001 0.000 0.252 55 T C 0.381 175.113 174.700 0.054 0.000 1.056 55 T CA 1.467 63.639 62.100 0.120 0.000 0.947 55 T CB 0.021 68.944 68.868 0.092 0.000 1.016 55 T HN 1.863 nan 8.240 nan 0.000 0.554 56 D N 0.646 121.072 120.400 0.044 0.000 2.811 56 D HA -0.186 4.453 4.640 -0.001 0.000 0.231 56 D C 0.876 177.222 176.300 0.076 0.000 1.157 56 D CA 0.832 54.861 54.000 0.048 0.000 0.716 56 D CB -1.597 39.220 40.800 0.028 0.000 1.077 56 D HN 0.452 nan 8.370 nan 0.000 0.428 57 S N -1.306 114.448 115.700 0.090 0.000 2.515 57 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 57 S C 1.288 176.006 174.600 0.197 0.000 0.987 57 S CA 0.567 58.835 58.200 0.113 0.000 0.936 57 S CB -0.181 63.081 63.200 0.103 0.000 0.766 57 S HN 0.617 nan 8.310 nan 0.000 0.528 58 Y N 3.009 123.362 120.300 0.089 0.000 2.184 58 Y HA -0.073 4.476 4.550 -0.001 0.000 0.290 58 Y C 2.026 178.063 175.900 0.227 0.000 1.129 58 Y CA 1.446 59.592 58.100 0.077 0.000 1.144 58 Y CB -0.231 38.166 38.460 -0.105 0.000 0.995 58 Y HN 0.187 nan 8.280 nan 0.000 0.513 59 N N 0.412 119.264 118.700 0.254 0.000 2.216 59 N HA -0.069 4.670 4.740 -0.001 0.000 0.183 59 N C 0.901 176.463 175.510 0.086 0.000 1.017 59 N CA 1.165 54.325 53.050 0.185 0.000 0.861 59 N CB -0.226 38.348 38.487 0.145 0.000 0.986 59 N HN 0.388 nan 8.380 nan 0.000 0.428 60 R N 1.299 121.824 120.500 0.043 0.000 2.568 60 R HA 0.091 4.430 4.340 -0.001 0.000 0.288 60 R C 1.487 177.712 176.300 -0.124 0.000 1.077 60 R CA -0.337 55.710 56.100 -0.089 0.000 1.102 60 R CB -0.301 29.958 30.300 -0.068 0.000 1.278 60 R HN 0.436 nan 8.270 nan 0.000 0.560 61 W N 0.861 122.097 121.300 -0.107 0.000 2.342 61 W HA -0.198 4.462 4.660 -0.001 0.000 0.297 61 W C 0.809 177.221 176.519 -0.179 0.000 1.213 61 W CA 0.723 57.978 57.345 -0.151 0.000 1.251 61 W CB -0.594 28.737 29.460 -0.214 0.000 1.136 61 W HN 0.066 nan 8.180 nan 0.000 0.526 62 R N 0.794 120.574 120.500 -1.200 0.000 2.096 62 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 62 R C 2.372 178.359 176.300 -0.522 0.000 1.127 62 R CA 1.908 57.344 56.100 -1.107 0.000 0.968 62 R CB -0.568 28.996 30.300 -1.226 0.000 0.861 62 R HN 0.301 nan 8.270 nan 0.000 0.440 63 E N 0.590 120.546 120.200 -0.408 0.000 2.110 63 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 63 E C 1.107 177.556 176.600 -0.252 0.000 0.988 63 E CA 1.329 57.561 56.400 -0.280 0.000 0.804 63 E CB 0.144 29.713 29.700 -0.218 0.000 0.745 63 E HN 0.233 nan 8.360 nan 0.000 0.458 64 D N -0.126 120.138 120.400 -0.226 0.000 2.117 64 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 64 D C 2.019 178.136 176.300 -0.305 0.000 0.987 64 D CA 0.774 54.634 54.000 -0.234 0.000 0.829 64 D CB -0.202 40.498 40.800 -0.168 0.000 0.961 64 D HN 0.072 nan 8.370 nan 0.000 0.460 65 V N 0.805 120.562 119.914 -0.263 0.000 2.343 65 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 65 V C 2.434 178.385 176.094 -0.237 0.000 1.051 65 V CA 1.609 63.762 62.300 -0.245 0.000 1.036 65 V CB -0.507 31.242 31.823 -0.124 0.000 0.654 65 V HN 0.212 nan 8.190 nan 0.000 0.451 66 Q N -0.850 118.805 119.800 -0.242 0.000 2.124 66 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 66 Q C 2.250 178.093 176.000 -0.262 0.000 0.977 66 Q CA 1.676 57.346 55.803 -0.221 0.000 0.850 66 Q CB -0.289 28.318 28.738 -0.217 0.000 0.901 66 Q HN 0.522 nan 8.270 nan 0.000 0.429 67 L N 0.503 121.532 121.223 -0.324 0.000 2.017 67 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 67 L C 1.929 178.458 176.870 -0.567 0.000 1.073 67 L CA 1.569 56.117 54.840 -0.485 0.000 0.745 67 L CB -0.423 41.364 42.059 -0.452 0.000 0.894 67 L HN 0.191 nan 8.230 nan 0.000 0.432 68 L N -0.506 120.498 121.223 -0.365 0.000 2.042 68 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 68 L C 2.619 179.412 176.870 -0.129 0.000 1.076 68 L CA 1.676 56.393 54.840 -0.205 0.000 0.749 68 L CB -0.622 41.270 42.059 -0.278 0.000 0.893 68 L HN 0.258 nan 8.230 nan 0.000 0.432 69 K N 0.456 120.763 120.400 -0.154 0.000 2.057 69 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 69 K C 2.255 178.828 176.600 -0.044 0.000 1.049 69 K CA 1.833 58.069 56.287 -0.086 0.000 0.931 69 K CB -0.377 32.068 32.500 -0.091 0.000 0.714 69 K HN 0.352 nan 8.250 nan 0.000 0.440 70 S N -0.894 114.739 115.700 -0.112 0.000 2.447 70 S HA -0.123 4.346 4.470 -0.001 0.000 0.233 70 S C 1.602 176.278 174.600 0.128 0.000 1.006 70 S CA 0.639 58.808 58.200 -0.052 0.000 0.957 70 S CB -0.526 62.582 63.200 -0.153 0.000 0.773 70 S HN 0.289 nan 8.310 nan 0.000 0.507 71 Y N 1.895 122.249 120.300 0.089 0.000 2.523 71 Y HA 0.360 4.910 4.550 -0.001 0.000 0.279 71 Y C 2.088 178.157 175.900 0.282 0.000 1.139 71 Y CA -0.796 57.431 58.100 0.212 0.000 1.296 71 Y CB -0.829 37.807 38.460 0.293 0.000 1.045 71 Y HN 0.440 nan 8.280 nan 0.000 0.538 72 G N 0.579 109.555 108.800 0.294 0.000 2.147 72 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 72 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 72 G C 0.279 175.255 174.900 0.127 0.000 1.005 72 G CA 0.176 45.427 45.100 0.251 0.000 0.713 72 G HN 0.422 nan 8.290 nan 0.000 0.515 73 V N -2.627 117.144 119.914 -0.237 0.000 2.963 73 V HA 0.558 4.678 4.120 -0.001 0.000 0.306 73 V C 1.301 177.065 176.094 -0.549 0.000 1.077 73 V CA 0.856 62.587 62.300 -0.948 0.000 1.124 73 V CB 1.159 32.520 31.823 -0.770 0.000 0.987 73 V HN 0.262 nan 8.190 nan 0.000 0.487 74 K N 2.400 122.376 120.400 -0.706 0.000 2.354 74 K HA 0.603 4.923 4.320 -0.001 0.000 0.194 74 K C 0.407 176.901 176.600 -0.176 0.000 1.045 74 K CA 0.805 56.923 56.287 -0.282 0.000 1.026 74 K CB 0.934 33.337 32.500 -0.162 0.000 0.866 74 K HN 0.988 nan 8.250 nan 0.000 0.530 75 A N 0.461 123.127 122.820 -0.256 0.000 2.609 75 A HA 0.567 4.886 4.320 -0.001 0.000 0.291 75 A C -2.208 175.513 177.584 0.228 0.000 1.096 75 A CA -0.610 51.456 52.037 0.049 0.000 0.684 75 A CB 1.126 20.178 19.000 0.086 0.000 1.282 75 A HN 0.114 nan 8.150 nan 0.000 0.412 76 Y N 0.743 121.218 120.300 0.292 0.000 2.361 76 Y HA 0.624 5.174 4.550 -0.001 0.000 0.328 76 Y C -0.400 175.697 175.900 0.329 0.000 1.044 76 Y CA -0.704 57.584 58.100 0.312 0.000 1.085 76 Y CB 1.439 40.026 38.460 0.211 0.000 1.194 76 Y HN 0.818 nan 8.280 nan 0.000 0.438 77 R N 7.232 127.599 120.500 -0.222 0.000 2.294 77 R HA 0.603 4.942 4.340 -0.001 0.000 0.319 77 R C -1.700 174.284 176.300 -0.525 0.000 0.984 77 R CA -0.334 55.475 56.100 -0.486 0.000 0.861 77 R CB 0.474 30.305 30.300 -0.782 0.000 1.104 77 R HN 0.637 nan 8.270 nan 0.000 0.451 78 F N 0.495 120.114 119.950 -0.551 0.000 2.685 78 F HA 0.602 5.128 4.527 -0.001 0.000 0.315 78 F C -1.064 174.627 175.800 -0.182 0.000 1.126 78 F CA -1.091 56.665 58.000 -0.408 0.000 0.950 78 F CB 1.360 40.072 39.000 -0.480 0.000 1.360 78 F HN 0.419 nan 8.300 nan 0.000 0.469 79 S N 1.297 117.006 115.700 0.015 0.000 2.664 79 S HA 0.814 5.283 4.470 -0.001 0.000 0.304 79 S C -1.212 173.403 174.600 0.024 0.000 1.099 79 S CA -0.839 57.337 58.200 -0.040 0.000 1.003 79 S CB 1.624 64.881 63.200 0.094 0.000 1.092 79 S HN 0.815 nan 8.310 nan 0.000 0.525 80 L N 2.151 123.332 121.223 -0.071 0.000 2.295 80 L HA 0.492 4.832 4.340 -0.001 0.000 0.285 80 L C 0.443 177.423 176.870 0.184 0.000 1.035 80 L CA -0.688 54.034 54.840 -0.198 0.000 0.806 80 L CB 1.809 43.702 42.059 -0.277 0.000 1.214 80 L HN 0.821 nan 8.230 nan 0.000 0.426 81 S N 2.566 118.471 115.700 0.343 0.000 2.414 81 S HA -0.006 4.464 4.470 -0.001 0.000 0.290 81 S C 0.835 175.706 174.600 0.452 0.000 1.160 81 S CA -0.444 58.006 58.200 0.417 0.000 1.069 81 S CB 0.149 63.606 63.200 0.429 0.000 1.012 81 S HN 0.675 nan 8.310 nan 0.000 0.510 82 W N 4.796 126.192 121.300 0.159 0.000 2.304 82 W HA -0.195 4.464 4.660 -0.001 0.000 0.315 82 W C 2.138 178.641 176.519 -0.027 0.000 1.233 82 W CA 2.112 59.380 57.345 -0.129 0.000 1.261 82 W CB -1.246 28.021 29.460 -0.321 0.000 1.150 82 W HN 0.852 nan 8.180 nan 0.000 0.494 83 S N -0.113 115.753 115.700 0.277 0.000 2.603 83 S HA 0.006 4.475 4.470 -0.001 0.000 0.229 83 S C 1.693 176.401 174.600 0.179 0.000 0.972 83 S CA 0.543 58.829 58.200 0.142 0.000 0.935 83 S CB -0.289 62.943 63.200 0.053 0.000 0.769 83 S HN 0.336 nan 8.310 nan 0.000 0.536 84 R N -0.185 120.480 120.500 0.275 0.000 2.237 84 R HA 0.419 4.758 4.340 -0.001 0.000 0.195 84 R C 1.601 178.086 176.300 0.309 0.000 0.956 84 R CA 0.495 56.750 56.100 0.258 0.000 1.029 84 R CB -0.012 30.492 30.300 0.341 0.000 0.972 84 R HN 0.465 nan 8.270 nan 0.000 0.493 85 I N 0.010 120.810 120.570 0.384 0.000 2.628 85 I HA 0.044 4.213 4.170 -0.001 0.000 0.255 85 I C 0.665 176.957 176.117 0.292 0.000 1.119 85 I CA 0.857 62.386 61.300 0.382 0.000 1.448 85 I CB 0.536 38.832 38.000 0.493 0.000 1.133 85 I HN -0.063 nan 8.210 nan 0.000 0.438 86 I N 1.277 122.034 120.570 0.311 0.000 2.698 86 I HA 0.194 4.364 4.170 -0.001 0.000 0.276 86 I C -1.925 174.289 176.117 0.161 0.000 1.166 86 I CA -1.499 59.947 61.300 0.243 0.000 1.101 86 I CB 1.400 39.595 38.000 0.324 0.000 1.305 86 I HN -0.185 nan 8.210 nan 0.000 0.526 87 P HA -0.252 nan 4.420 nan 0.000 0.222 87 P C 1.157 178.439 177.300 -0.030 0.000 1.159 87 P CA 1.867 64.993 63.100 0.043 0.000 0.920 87 P CB 0.187 31.911 31.700 0.039 0.000 0.793 88 K N -2.710 117.668 120.400 -0.036 0.000 2.426 88 K HA 0.175 4.494 4.320 -0.001 0.000 0.193 88 K C 1.519 178.012 176.600 -0.178 0.000 1.028 88 K CA 0.721 56.950 56.287 -0.097 0.000 1.047 88 K CB -0.192 32.273 32.500 -0.058 0.000 0.821 88 K HN 0.225 nan 8.250 nan 0.000 0.513 89 G N 1.037 109.753 108.800 -0.141 0.000 2.320 89 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 89 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 89 G C 0.493 175.451 174.900 0.097 0.000 1.033 89 G CA 0.031 44.996 45.100 -0.225 0.000 0.620 89 G HN 0.510 nan 8.290 nan 0.000 0.517 90 G N -0.135 108.703 108.800 0.064 0.000 2.572 90 G HA2 0.512 4.472 3.960 -0.001 0.000 0.261 90 G HA3 0.512 4.472 3.960 -0.001 0.000 0.261 90 G C 1.013 176.005 174.900 0.154 0.000 1.197 90 G CA 0.378 45.560 45.100 0.137 0.000 0.870 90 G HN 0.940 nan 8.290 nan 0.000 0.548 91 R N -0.753 119.830 120.500 0.140 0.000 2.285 91 R HA 0.017 4.356 4.340 -0.001 0.000 0.213 91 R C 0.938 177.282 176.300 0.072 0.000 1.068 91 R CA 1.447 57.609 56.100 0.103 0.000 1.004 91 R CB -0.007 30.339 30.300 0.076 0.000 0.873 91 R HN 0.225 nan 8.270 nan 0.000 0.467 92 S N 0.061 115.801 115.700 0.067 0.000 2.730 92 S HA 0.154 4.624 4.470 -0.001 0.000 0.244 92 S C -0.734 173.894 174.600 0.047 0.000 1.022 92 S CA -0.569 57.660 58.200 0.048 0.000 1.014 92 S CB 0.491 63.713 63.200 0.037 0.000 0.963 92 S HN 0.250 nan 8.310 nan 0.000 0.540 93 D N 2.902 123.337 120.400 0.058 0.000 2.294 93 D HA 0.356 4.995 4.640 -0.001 0.000 0.250 93 D C -2.502 173.832 176.300 0.056 0.000 1.058 93 D CA -1.579 52.450 54.000 0.049 0.000 0.950 93 D CB 0.508 41.334 40.800 0.043 0.000 1.158 93 D HN 0.004 nan 8.370 nan 0.000 0.453 94 P HA 0.031 nan 4.420 nan 0.000 0.266 94 P C -0.568 176.775 177.300 0.072 0.000 1.195 94 P CA -0.126 63.005 63.100 0.051 0.000 0.768 94 P CB 0.607 32.331 31.700 0.041 0.000 0.838 95 V N 3.276 123.234 119.914 0.073 0.000 2.439 95 V HA 0.187 4.307 4.120 -0.001 0.000 0.282 95 V C 0.560 176.709 176.094 0.093 0.000 1.039 95 V CA -0.359 61.996 62.300 0.093 0.000 0.913 95 V CB 1.091 32.960 31.823 0.077 0.000 0.983 95 V HN 0.497 nan 8.190 nan 0.000 0.460 96 N N 3.768 122.540 118.700 0.120 0.000 2.521 96 N HA 0.266 5.005 4.740 -0.001 0.000 0.236 96 N C 1.216 176.803 175.510 0.128 0.000 1.067 96 N CA 0.464 53.584 53.050 0.116 0.000 0.939 96 N CB 1.303 39.865 38.487 0.127 0.000 1.201 96 N HN 0.711 nan 8.380 nan 0.000 0.511 97 G N 2.448 111.308 108.800 0.100 0.000 2.469 97 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.220 97 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.220 97 G C 1.335 176.305 174.900 0.118 0.000 1.136 97 G CA 0.919 46.079 45.100 0.099 0.000 0.759 97 G HN 0.647 nan 8.290 nan 0.000 0.562 98 A N 0.700 123.585 122.820 0.109 0.000 1.972 98 A HA 0.170 4.490 4.320 -0.001 0.000 0.219 98 A C 2.660 180.337 177.584 0.155 0.000 1.169 98 A CA 2.048 54.155 52.037 0.116 0.000 0.635 98 A CB -0.855 18.203 19.000 0.097 0.000 0.810 98 A HN 0.516 nan 8.150 nan 0.000 0.446 99 G N -0.040 108.867 108.800 0.177 0.000 2.394 99 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 99 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 99 G C 1.516 176.627 174.900 0.351 0.000 1.165 99 G CA 0.997 46.237 45.100 0.235 0.000 0.784 99 G HN 0.467 nan 8.290 nan 0.000 0.535 100 I N 0.385 121.168 120.570 0.354 0.000 2.226 100 I HA -0.163 4.007 4.170 -0.001 0.000 0.245 100 I C 2.815 179.166 176.117 0.389 0.000 1.100 100 I CA 1.156 62.729 61.300 0.455 0.000 1.374 100 I CB -0.195 37.947 38.000 0.236 0.000 1.057 100 I HN 0.118 nan 8.210 nan 0.000 0.413 101 K N -0.109 120.421 120.400 0.218 0.000 2.009 101 K HA -0.290 4.030 4.320 -0.001 0.000 0.210 101 K C 2.183 178.801 176.600 0.030 0.000 1.049 101 K CA 2.092 58.453 56.287 0.123 0.000 0.929 101 K CB -0.496 32.054 32.500 0.083 0.000 0.714 101 K HN 0.344 nan 8.250 nan 0.000 0.440 102 H N -0.197 118.809 119.070 -0.106 0.000 2.289 102 H HA -0.205 4.350 4.556 -0.001 0.000 0.296 102 H C 1.806 176.857 175.328 -0.463 0.000 1.091 102 H CA 2.128 57.947 56.048 -0.383 0.000 1.274 102 H CB -0.212 29.276 29.762 -0.457 0.000 1.364 102 H HN 0.211 nan 8.280 nan 0.000 0.490 103 Y N -0.091 120.146 120.300 -0.105 0.000 2.293 103 Y HA -0.094 4.455 4.550 -0.001 0.000 0.291 103 Y C 2.824 178.538 175.900 -0.310 0.000 1.137 103 Y CA 1.344 59.284 58.100 -0.267 0.000 1.202 103 Y CB -0.421 37.901 38.460 -0.229 0.000 0.990 103 Y HN 0.165 nan 8.280 nan 0.000 0.537 104 R N 0.104 120.681 120.500 0.129 0.000 2.081 104 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 104 R C 2.009 178.277 176.300 -0.054 0.000 1.131 104 R CA 2.260 58.471 56.100 0.185 0.000 0.960 104 R CB -0.970 29.499 30.300 0.282 0.000 0.856 104 R HN 0.182 nan 8.270 nan 0.000 0.436 105 T N 1.348 115.765 114.554 -0.227 0.000 2.821 105 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 105 T C 1.553 175.928 174.700 -0.542 0.000 1.046 105 T CA 1.271 63.158 62.100 -0.355 0.000 1.139 105 T CB -0.293 68.289 68.868 -0.477 0.000 0.871 105 T HN 0.202 nan 8.240 nan 0.000 0.454 106 L N 1.085 121.827 121.223 -0.802 0.000 2.017 106 L HA 0.077 4.416 4.340 -0.001 0.000 0.208 106 L C 2.109 178.823 176.870 -0.259 0.000 1.073 106 L CA 1.577 55.995 54.840 -0.704 0.000 0.745 106 L CB -0.613 41.002 42.059 -0.740 0.000 0.894 106 L HN 0.244 nan 8.230 nan 0.000 0.432 107 I N -0.432 120.034 120.570 -0.175 0.000 2.286 107 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 107 I C 2.381 178.498 176.117 -0.000 0.000 1.115 107 I CA 1.384 62.667 61.300 -0.029 0.000 1.392 107 I CB -0.383 37.619 38.000 0.003 0.000 1.065 107 I HN 0.375 nan 8.210 nan 0.000 0.418 108 E N 0.420 120.612 120.200 -0.014 0.000 2.077 108 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 108 E C 2.002 178.620 176.600 0.030 0.000 0.989 108 E CA 1.239 57.649 56.400 0.018 0.000 0.800 108 E CB -0.064 29.646 29.700 0.016 0.000 0.746 108 E HN 0.342 nan 8.360 nan 0.000 0.452 109 E N 1.215 121.439 120.200 0.040 0.000 2.077 109 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 109 E C 1.966 178.601 176.600 0.057 0.000 0.989 109 E CA 0.872 57.327 56.400 0.091 0.000 0.800 109 E CB -0.189 29.660 29.700 0.248 0.000 0.746 109 E HN 0.178 nan 8.360 nan 0.000 0.452 110 L N -0.501 120.750 121.223 0.047 0.000 1.989 110 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 110 L C 2.457 179.354 176.870 0.045 0.000 1.071 110 L CA 1.232 56.100 54.840 0.047 0.000 0.749 110 L CB -0.608 41.502 42.059 0.086 0.000 0.890 110 L HN 0.100 nan 8.230 nan 0.000 0.431 111 V N 0.145 120.086 119.914 0.045 0.000 2.287 111 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 111 V C 2.527 178.640 176.094 0.031 0.000 1.053 111 V CA 2.188 64.511 62.300 0.038 0.000 1.027 111 V CB -0.611 31.233 31.823 0.035 0.000 0.646 111 V HN 0.467 nan 8.190 nan 0.000 0.447 112 K N -0.024 120.394 120.400 0.030 0.000 2.211 112 K HA -0.194 4.126 4.320 -0.001 0.000 0.204 112 K C 1.864 178.474 176.600 0.017 0.000 1.047 112 K CA 1.483 57.785 56.287 0.025 0.000 0.935 112 K CB -0.059 32.458 32.500 0.028 0.000 0.728 112 K HN 0.431 nan 8.250 nan 0.000 0.452 113 E N -0.609 119.600 120.200 0.014 0.000 2.489 113 E HA 0.017 4.366 4.350 -0.001 0.000 0.193 113 E C 0.740 177.343 176.600 0.005 0.000 1.057 113 E CA 0.761 57.161 56.400 0.001 0.000 0.866 113 E CB 0.613 30.305 29.700 -0.014 0.000 0.916 113 E HN 0.588 nan 8.360 nan 0.000 0.500 114 G N 1.943 110.752 108.800 0.016 0.000 2.137 114 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.237 114 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.237 114 G C 0.198 175.109 174.900 0.019 0.000 1.002 114 G CA 0.082 45.193 45.100 0.019 0.000 0.702 114 G HN 0.238 nan 8.290 nan 0.000 0.515 115 I N 1.774 122.360 120.570 0.027 0.000 2.330 115 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 115 I C 0.553 176.728 176.117 0.097 0.000 1.001 115 I CA -0.645 60.680 61.300 0.042 0.000 1.193 115 I CB 1.562 39.582 38.000 0.034 0.000 1.345 115 I HN -0.005 nan 8.210 nan 0.000 0.461 116 T N 8.502 123.129 114.554 0.122 0.000 2.799 116 T HA 0.160 4.509 4.350 -0.001 0.000 0.296 116 T C -2.270 172.588 174.700 0.262 0.000 0.947 116 T CA -0.765 61.432 62.100 0.161 0.000 1.141 116 T CB 0.170 69.165 68.868 0.213 0.000 0.891 116 T HN 0.378 nan 8.240 nan 0.000 0.533 117 P HA 0.359 nan 4.420 nan 0.000 0.286 117 P C -1.089 176.150 177.300 -0.102 0.000 1.269 117 P CA -0.579 62.611 63.100 0.150 0.000 0.787 117 P CB 0.549 32.321 31.700 0.120 0.000 0.920 118 F N 2.477 122.245 119.950 -0.304 0.000 2.347 118 F HA 0.227 4.754 4.527 -0.001 0.000 0.366 118 F C 0.179 175.573 175.800 -0.677 0.000 1.107 118 F CA -0.753 56.961 58.000 -0.476 0.000 1.058 118 F CB 1.485 40.175 39.000 -0.517 0.000 1.236 118 F HN 0.003 nan 8.300 nan 0.000 0.456 119 V N 3.078 122.580 119.914 -0.687 0.000 2.370 119 V HA 0.343 4.463 4.120 -0.001 0.000 0.279 119 V C 0.105 175.991 176.094 -0.347 0.000 1.029 119 V CA -0.636 61.188 62.300 -0.793 0.000 0.870 119 V CB 1.377 32.634 31.823 -0.944 0.000 0.984 119 V HN 0.668 nan 8.190 nan 0.000 0.451 120 T N 6.553 120.930 114.554 -0.297 0.000 2.743 120 T HA 0.393 4.743 4.350 -0.001 0.000 0.293 120 T C 1.294 175.990 174.700 -0.006 0.000 0.945 120 T CA -0.308 61.758 62.100 -0.057 0.000 1.030 120 T CB 1.096 69.984 68.868 0.032 0.000 0.912 120 T HN 0.422 nan 8.240 nan 0.000 0.483 121 L N 2.028 123.283 121.223 0.053 0.000 2.072 121 L HA 0.079 4.419 4.340 -0.001 0.000 0.205 121 L C 0.438 177.509 176.870 0.335 0.000 1.079 121 L CA 1.133 56.001 54.840 0.046 0.000 0.752 121 L CB -0.059 41.900 42.059 -0.167 0.000 0.906 121 L HN 0.602 nan 8.230 nan 0.000 0.436 122 Y N -0.676 119.718 120.300 0.158 0.000 2.363 122 Y HA 0.283 4.833 4.550 -0.001 0.000 0.325 122 Y C -0.367 175.714 175.900 0.303 0.000 0.984 122 Y CA -0.915 57.361 58.100 0.294 0.000 1.248 122 Y CB 0.632 39.180 38.460 0.146 0.000 1.116 122 Y HN 0.001 nan 8.280 nan 0.000 0.470 123 H N 6.332 125.309 119.070 -0.155 0.000 2.429 123 H HA 0.202 4.757 4.556 -0.001 0.000 0.237 123 H C -0.727 174.394 175.328 -0.345 0.000 1.378 123 H CA -0.190 55.702 56.048 -0.260 0.000 1.170 123 H CB -0.019 29.624 29.762 -0.197 0.000 1.671 123 H HN 0.853 nan 8.280 nan 0.000 0.541 124 W N -0.269 120.662 121.300 -0.615 0.000 1.446 124 W HA -0.252 4.407 4.660 -0.000 0.000 0.238 124 W C -0.092 176.398 176.519 -0.048 0.000 0.976 124 W CA 0.841 57.983 57.345 -0.338 0.000 0.404 124 W CB -2.114 27.238 29.460 -0.180 0.000 1.980 124 W HN 0.584 nan 8.180 nan 0.000 1.274 125 D N 1.299 121.777 120.400 0.129 0.000 2.845 125 D HA 0.385 5.024 4.640 -0.001 0.000 0.235 125 D C 0.357 176.832 176.300 0.292 0.000 1.158 125 D CA -0.281 53.889 54.000 0.282 0.000 0.990 125 D CB -0.609 40.362 40.800 0.284 0.000 1.094 125 D HN 0.131 nan 8.370 nan 0.000 0.486 126 L N 0.724 122.187 121.223 0.399 0.000 2.490 126 L HA 0.241 4.581 4.340 -0.001 0.000 0.274 126 L C -2.387 174.411 176.870 -0.120 0.000 1.201 126 L CA -1.177 53.810 54.840 0.245 0.000 0.869 126 L CB 0.294 42.485 42.059 0.221 0.000 1.123 126 L HN -0.031 nan 8.230 nan 0.000 0.484 127 P HA 0.003 nan 4.420 nan 0.000 0.264 127 P C -0.313 176.802 177.300 -0.309 0.000 1.193 127 P CA 0.051 62.927 63.100 -0.373 0.000 0.763 127 P CB 0.756 32.101 31.700 -0.592 0.000 0.810 128 Q N 5.166 124.851 119.800 -0.192 0.000 2.135 128 Q HA -0.232 4.107 4.340 -0.001 0.000 0.204 128 Q C 1.891 177.764 176.000 -0.213 0.000 0.981 128 Q CA 2.473 58.173 55.803 -0.171 0.000 0.856 128 Q CB -1.149 27.527 28.738 -0.104 0.000 0.902 128 Q HN 0.495 nan 8.270 nan 0.000 0.425 129 A N 0.158 122.848 122.820 -0.217 0.000 1.940 129 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 129 A C 2.079 179.468 177.584 -0.326 0.000 1.176 129 A CA 1.574 53.480 52.037 -0.218 0.000 0.631 129 A CB -0.753 18.143 19.000 -0.174 0.000 0.814 129 A HN 0.481 nan 8.150 nan 0.000 0.446 130 L N -0.962 119.984 121.223 -0.462 0.000 2.156 130 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 130 L C 2.318 178.701 176.870 -0.812 0.000 1.095 130 L CA 1.482 55.871 54.840 -0.752 0.000 0.770 130 L CB -0.548 41.030 42.059 -0.801 0.000 0.914 130 L HN 0.372 nan 8.230 nan 0.000 0.439 131 D N 0.223 120.328 120.400 -0.493 0.000 2.117 131 D HA -0.191 4.449 4.640 -0.001 0.000 0.198 131 D C 1.766 177.917 176.300 -0.249 0.000 0.982 131 D CA 1.166 54.967 54.000 -0.331 0.000 0.828 131 D CB 0.121 40.794 40.800 -0.211 0.000 0.967 131 D HN 0.164 nan 8.370 nan 0.000 0.464 132 D N -0.349 119.918 120.400 -0.223 0.000 2.144 132 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 132 D C 2.071 178.283 176.300 -0.147 0.000 0.978 132 D CA 0.512 54.425 54.000 -0.145 0.000 0.833 132 D CB -0.144 40.585 40.800 -0.118 0.000 0.961 132 D HN 0.249 nan 8.370 nan 0.000 0.470 133 R N -0.067 120.293 120.500 -0.234 0.000 2.062 133 R HA -0.152 4.187 4.340 -0.001 0.000 0.229 133 R C 1.083 177.361 176.300 -0.036 0.000 1.128 133 R CA 1.334 57.344 56.100 -0.149 0.000 0.960 133 R CB 0.102 30.304 30.300 -0.164 0.000 0.855 133 R HN 0.388 nan 8.270 nan 0.000 0.432 134 Y N -4.506 115.758 120.300 -0.059 0.000 2.888 134 Y HA 0.452 5.001 4.550 -0.001 0.000 0.260 134 Y C 0.394 176.279 175.900 -0.025 0.000 1.113 134 Y CA -0.236 57.840 58.100 -0.040 0.000 1.237 134 Y CB 0.423 38.854 38.460 -0.048 0.000 1.307 134 Y HN 0.145 nan 8.280 nan 0.000 0.580 135 G N 0.586 109.347 108.800 -0.065 0.000 2.137 135 G HA2 0.044 4.003 3.960 -0.001 0.000 0.237 135 G HA3 0.044 4.003 3.960 -0.001 0.000 0.237 135 G C 1.190 176.093 174.900 0.004 0.000 1.002 135 G CA 0.393 45.513 45.100 0.033 0.000 0.702 135 G HN 1.629 nan 8.290 nan 0.000 0.515 136 G N -0.496 108.146 108.800 -0.263 0.000 2.651 136 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.315 136 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.315 136 G C 1.083 175.954 174.900 -0.047 0.000 1.258 136 G CA 1.202 46.102 45.100 -0.335 0.000 1.002 136 G HN 1.153 nan 8.290 nan 0.000 0.551 137 W N 0.947 122.308 121.300 0.103 0.000 2.424 137 W HA 0.168 4.827 4.660 -0.001 0.000 0.264 137 W C 2.589 179.179 176.519 0.118 0.000 1.229 137 W CA 0.625 58.000 57.345 0.051 0.000 1.208 137 W CB -0.386 28.983 29.460 -0.152 0.000 1.127 137 W HN 0.327 nan 8.180 nan 0.000 0.588 138 L N 0.050 121.411 121.223 0.231 0.000 2.201 138 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 138 L C 1.259 178.328 176.870 0.332 0.000 1.105 138 L CA 0.709 55.672 54.840 0.206 0.000 0.775 138 L CB -0.644 41.506 42.059 0.151 0.000 0.913 138 L HN -0.047 nan 8.230 nan 0.000 0.440 139 N N 0.754 119.615 118.700 0.267 0.000 2.439 139 N HA 0.020 4.759 4.740 -0.001 0.000 0.249 139 N C 0.716 176.143 175.510 -0.139 0.000 1.003 139 N CA 0.058 53.154 53.050 0.078 0.000 0.942 139 N CB 1.474 39.957 38.487 -0.007 0.000 1.115 139 N HN 0.086 nan 8.380 nan 0.000 0.505 140 K N 3.082 123.241 120.400 -0.400 0.000 1.977 140 K HA -0.231 4.088 4.320 -0.001 0.000 0.218 140 K C 0.918 177.319 176.600 -0.333 0.000 1.051 140 K CA 1.813 57.669 56.287 -0.719 0.000 0.953 140 K CB 0.109 32.240 32.500 -0.615 0.000 0.727 140 K HN 0.402 nan 8.250 nan 0.000 0.445 141 E N 0.429 120.481 120.200 -0.248 0.000 2.058 141 E HA -0.176 4.174 4.350 -0.001 0.000 0.194 141 E C 2.041 178.492 176.600 -0.248 0.000 0.997 141 E CA 1.475 57.753 56.400 -0.205 0.000 0.801 141 E CB -0.026 29.579 29.700 -0.158 0.000 0.746 141 E HN 0.310 nan 8.360 nan 0.000 0.450 142 E N -0.107 119.854 120.200 -0.397 0.000 2.047 142 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 142 E C 2.046 178.365 176.600 -0.468 0.000 0.987 142 E CA 1.137 57.155 56.400 -0.636 0.000 0.799 142 E CB -0.504 28.325 29.700 -1.452 0.000 0.752 142 E HN 0.274 nan 8.360 nan 0.000 0.449 143 A N 1.372 123.992 122.820 -0.332 0.000 1.877 143 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 143 A C 2.385 180.079 177.584 0.182 0.000 1.186 143 A CA 1.273 53.316 52.037 0.011 0.000 0.620 143 A CB -0.737 18.343 19.000 0.134 0.000 0.822 143 A HN 0.173 nan 8.150 nan 0.000 0.443 144 I N -0.676 119.953 120.570 0.099 0.000 2.179 144 I HA -0.330 3.840 4.170 -0.001 0.000 0.242 144 I C 2.837 179.012 176.117 0.096 0.000 1.088 144 I CA 1.705 63.081 61.300 0.127 0.000 1.357 144 I CB -0.488 37.462 38.000 -0.083 0.000 1.051 144 I HN 0.441 nan 8.210 nan 0.000 0.409 145 Q N 0.311 120.107 119.800 -0.007 0.000 2.124 145 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 145 Q C 1.757 177.811 176.000 0.091 0.000 0.977 145 Q CA 1.503 57.306 55.803 0.000 0.000 0.850 145 Q CB -0.052 28.656 28.738 -0.049 0.000 0.901 145 Q HN 0.473 nan 8.270 nan 0.000 0.429 146 D N -0.199 120.298 120.400 0.162 0.000 2.149 146 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 146 D C 1.416 177.969 176.300 0.421 0.000 0.972 146 D CA 0.658 54.835 54.000 0.296 0.000 0.835 146 D CB -0.156 40.857 40.800 0.356 0.000 0.966 146 D HN 0.117 nan 8.370 nan 0.000 0.476 147 F N 1.579 121.715 119.950 0.309 0.000 2.186 147 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 147 F C 2.235 178.054 175.800 0.032 0.000 1.090 147 F CA 1.192 59.316 58.000 0.206 0.000 1.307 147 F CB -0.456 38.788 39.000 0.407 0.000 1.019 147 F HN -0.154 nan 8.300 nan 0.000 0.489 148 T N 0.503 115.081 114.554 0.041 0.000 2.746 148 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 148 T C 2.037 176.624 174.700 -0.188 0.000 1.039 148 T CA 1.530 63.571 62.100 -0.098 0.000 1.142 148 T CB -0.575 68.317 68.868 0.040 0.000 0.866 148 T HN 0.421 nan 8.240 nan 0.000 0.444 149 N N 0.319 118.973 118.700 -0.076 0.000 2.142 149 N HA -0.148 4.591 4.740 -0.001 0.000 0.186 149 N C 1.845 177.264 175.510 -0.151 0.000 1.023 149 N CA 1.198 54.210 53.050 -0.063 0.000 0.852 149 N CB -0.301 38.209 38.487 0.037 0.000 0.998 149 N HN 0.604 nan 8.380 nan 0.000 0.424 150 Y N 1.180 121.261 120.300 -0.366 0.000 2.145 150 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 150 Y C 2.528 177.948 175.900 -0.800 0.000 1.145 150 Y CA 1.945 59.699 58.100 -0.577 0.000 1.148 150 Y CB -0.339 37.520 38.460 -1.001 0.000 0.981 150 Y HN 0.173 nan 8.280 nan 0.000 0.507 151 A N 0.844 122.933 122.820 -1.218 0.000 1.883 151 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 151 A C 2.260 178.866 177.584 -1.630 0.000 1.186 151 A CA 2.109 53.141 52.037 -1.676 0.000 0.624 151 A CB -0.907 17.216 19.000 -1.461 0.000 0.822 151 A HN 0.582 nan 8.150 nan 0.000 0.444 152 K N -0.761 119.136 120.400 -0.838 0.000 2.044 152 K HA -0.197 4.123 4.320 -0.001 0.000 0.210 152 K C 1.924 178.246 176.600 -0.464 0.000 1.049 152 K CA 1.806 57.840 56.287 -0.423 0.000 0.927 152 K CB -0.361 32.097 32.500 -0.071 0.000 0.713 152 K HN 0.328 nan 8.250 nan 0.000 0.443 153 L N 1.203 122.179 121.223 -0.412 0.000 2.079 153 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 153 L C 2.082 178.670 176.870 -0.471 0.000 1.081 153 L CA 1.711 56.361 54.840 -0.318 0.000 0.752 153 L CB -0.606 41.345 42.059 -0.179 0.000 0.896 153 L HN 0.352 nan 8.230 nan 0.000 0.433 154 C N -1.122 117.771 119.300 -0.678 0.000 2.466 154 C HA -0.068 4.391 4.460 -0.001 0.000 0.278 154 C C 2.477 177.170 174.990 -0.495 0.000 1.288 154 C CA 0.139 58.822 59.018 -0.559 0.000 1.722 154 C CB -1.165 26.173 27.740 -0.670 0.000 2.017 154 C HN 0.542 nan 8.230 nan 0.000 0.488 155 F N 1.618 121.047 119.950 -0.868 0.000 2.134 155 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 155 F C 2.416 177.803 175.800 -0.689 0.000 1.097 155 F CA 1.824 59.204 58.000 -1.035 0.000 1.264 155 F CB -1.279 36.628 39.000 -1.821 0.000 1.001 155 F HN 0.204 nan 8.300 nan 0.000 0.479 156 E N 0.215 120.172 120.200 -0.405 0.000 2.072 156 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 156 E C 2.202 178.718 176.600 -0.141 0.000 0.985 156 E CA 1.705 58.058 56.400 -0.079 0.000 0.801 156 E CB -0.342 29.376 29.700 0.029 0.000 0.750 156 E HN 0.148 nan 8.360 nan 0.000 0.452 157 S N -0.879 114.591 115.700 -0.383 0.000 2.406 157 S HA -0.033 4.437 4.470 -0.001 0.000 0.228 157 S C 0.847 175.116 174.600 -0.552 0.000 1.020 157 S CA 1.162 58.988 58.200 -0.624 0.000 0.965 157 S CB -0.144 62.350 63.200 -1.177 0.000 0.798 157 S HN 0.345 nan 8.310 nan 0.000 0.488 158 F N -0.242 119.801 119.950 0.156 0.000 2.817 158 F HA 0.404 4.931 4.527 -0.001 0.000 0.333 158 F C 2.100 178.059 175.800 0.266 0.000 1.085 158 F CA -0.527 57.594 58.000 0.201 0.000 1.170 158 F CB -0.929 38.208 39.000 0.229 0.000 1.066 158 F HN 0.139 nan 8.300 nan 0.000 0.564 159 G N 1.137 110.216 108.800 0.465 0.000 2.499 159 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.221 159 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.221 159 G C 1.327 176.406 174.900 0.298 0.000 1.109 159 G CA 1.451 46.839 45.100 0.480 0.000 0.749 159 G HN 0.462 nan 8.290 nan 0.000 0.568 160 D N 0.103 120.632 120.400 0.215 0.000 2.347 160 D HA -0.006 4.634 4.640 -0.001 0.000 0.215 160 D C 2.046 178.418 176.300 0.120 0.000 0.976 160 D CA 0.305 54.395 54.000 0.150 0.000 0.884 160 D CB -0.095 40.776 40.800 0.118 0.000 0.915 160 D HN 0.443 nan 8.370 nan 0.000 0.526 161 L N -0.080 121.220 121.223 0.130 0.000 2.717 161 L HA 0.202 4.541 4.340 -0.001 0.000 0.239 161 L C 0.256 177.123 176.870 -0.005 0.000 1.086 161 L CA -0.021 54.862 54.840 0.072 0.000 0.897 161 L CB 1.200 43.313 42.059 0.091 0.000 1.214 161 L HN -0.197 nan 8.230 nan 0.000 0.508 162 V N 0.458 120.351 119.914 -0.036 0.000 2.398 162 V HA 0.218 4.337 4.120 -0.001 0.000 0.286 162 V C -0.044 175.883 176.094 -0.278 0.000 1.026 162 V CA -0.234 61.871 62.300 -0.326 0.000 0.868 162 V CB 1.580 32.928 31.823 -0.792 0.000 0.982 162 V HN 0.232 nan 8.190 nan 0.000 0.443 163 Q N 2.380 121.966 119.800 -0.357 0.000 2.139 163 Q HA 0.356 4.696 4.340 -0.001 0.000 0.219 163 Q C -0.221 175.542 176.000 -0.395 0.000 0.805 163 Q CA 0.058 55.736 55.803 -0.207 0.000 1.024 163 Q CB 0.624 29.306 28.738 -0.094 0.000 1.163 163 Q HN 0.674 nan 8.270 nan 0.000 0.485 164 N N 0.156 118.387 118.700 -0.780 0.000 2.577 164 N HA 0.217 4.956 4.740 -0.001 0.000 0.275 164 N C -1.665 173.354 175.510 -0.819 0.000 1.091 164 N CA -0.194 52.308 53.050 -0.914 0.000 0.843 164 N CB 0.905 38.286 38.487 -1.844 0.000 1.295 164 N HN 0.066 nan 8.380 nan 0.000 0.530 165 W N 2.155 123.278 121.300 -0.295 0.000 2.606 165 W HA 0.628 5.288 4.660 -0.000 0.000 0.332 165 W C 0.212 176.720 176.519 -0.019 0.000 1.052 165 W CA -0.600 56.626 57.345 -0.198 0.000 1.223 165 W CB 1.493 30.797 29.460 -0.261 0.000 1.383 165 W HN 0.167 nan 8.180 nan 0.000 0.524 166 I N 2.699 123.411 120.570 0.238 0.000 2.439 166 I HA 0.134 4.303 4.170 -0.001 0.000 0.285 166 I C 1.205 177.409 176.117 0.144 0.000 1.021 166 I CA -0.463 60.945 61.300 0.179 0.000 1.091 166 I CB 2.083 40.174 38.000 0.151 0.000 1.242 166 I HN 0.643 nan 8.210 nan 0.000 0.439 167 T N 3.163 117.812 114.554 0.159 0.000 2.639 167 T HA 0.035 4.385 4.350 -0.001 0.000 0.261 167 T C 0.391 175.044 174.700 -0.078 0.000 1.053 167 T CA 1.198 63.390 62.100 0.153 0.000 1.158 167 T CB -0.096 69.034 68.868 0.437 0.000 0.863 167 T HN 0.211 nan 8.240 nan 0.000 0.413 168 F N 1.613 121.636 119.950 0.121 0.000 2.546 168 F HA 0.566 5.093 4.527 -0.001 0.000 0.320 168 F C -0.036 175.771 175.800 0.011 0.000 1.076 168 F CA -1.484 56.558 58.000 0.071 0.000 0.928 168 F CB 1.631 40.549 39.000 -0.137 0.000 1.189 168 F HN 0.103 nan 8.300 nan 0.000 0.465 169 N N 1.906 120.741 118.700 0.225 0.000 2.457 169 N HA 0.230 4.970 4.740 -0.001 0.000 0.250 169 N C -1.338 174.289 175.510 0.195 0.000 0.982 169 N CA -0.205 52.859 53.050 0.024 0.000 0.941 169 N CB 0.226 38.402 38.487 -0.518 0.000 1.120 169 N HN 0.626 nan 8.380 nan 0.000 0.505 170 E N 2.244 122.492 120.200 0.080 0.000 2.560 170 E HA -0.160 4.189 4.350 -0.001 0.000 0.158 170 E C -1.885 174.644 176.600 -0.118 0.000 1.709 170 E CA 0.065 56.491 56.400 0.043 0.000 0.653 170 E CB -0.489 29.349 29.700 0.230 0.000 1.090 170 E HN 0.653 nan 8.360 nan 0.000 0.355 171 P HA -0.202 nan 4.420 nan 0.000 0.222 171 P C 1.266 178.264 177.300 -0.504 0.000 1.147 171 P CA 1.084 63.786 63.100 -0.664 0.000 0.790 171 P CB -0.016 30.992 31.700 -1.152 0.000 0.780 172 W N 1.170 122.133 121.300 -0.562 0.000 2.355 172 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 172 W C 2.036 178.449 176.519 -0.175 0.000 1.206 172 W CA 1.408 58.713 57.345 -0.067 0.000 1.284 172 W CB -0.865 28.624 29.460 0.049 0.000 1.145 172 W HN -0.311 nan 8.180 nan 0.000 0.502 173 V N 1.204 121.115 119.914 -0.004 0.000 2.307 173 V HA -0.316 3.803 4.120 -0.001 0.000 0.245 173 V C 2.216 177.948 176.094 -0.604 0.000 1.045 173 V CA 2.124 64.230 62.300 -0.323 0.000 1.024 173 V CB -0.929 30.749 31.823 -0.241 0.000 0.651 173 V HN 0.212 nan 8.190 nan 0.000 0.449 174 I N 1.049 121.276 120.570 -0.572 0.000 2.151 174 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 174 I C 2.647 178.594 176.117 -0.284 0.000 1.080 174 I CA 2.084 63.103 61.300 -0.468 0.000 1.339 174 I CB -0.484 37.330 38.000 -0.310 0.000 1.039 174 I HN 0.510 nan 8.210 nan 0.000 0.409 175 S N 0.112 115.603 115.700 -0.350 0.000 2.336 175 S HA -0.066 4.403 4.470 -0.001 0.000 0.216 175 S C 2.006 176.328 174.600 -0.463 0.000 1.032 175 S CA 0.848 58.849 58.200 -0.331 0.000 0.973 175 S CB -0.934 62.047 63.200 -0.366 0.000 0.888 175 S HN 0.191 nan 8.310 nan 0.000 0.455 176 V N 2.556 122.016 119.914 -0.758 0.000 2.233 176 V HA -0.155 3.965 4.120 -0.001 0.000 0.247 176 V C 2.804 178.491 176.094 -0.679 0.000 1.050 176 V CA 2.059 63.834 62.300 -0.875 0.000 1.010 176 V CB -0.776 30.175 31.823 -1.453 0.000 0.637 176 V HN 0.455 nan 8.190 nan 0.000 0.444 177 M N 0.266 119.427 119.600 -0.731 0.000 2.254 177 M HA 0.014 4.493 4.480 -0.001 0.000 0.265 177 M C 2.215 178.226 176.300 -0.481 0.000 1.066 177 M CA 1.904 56.812 55.300 -0.654 0.000 1.123 177 M CB -1.551 30.466 32.600 -0.973 0.000 1.388 177 M HN 0.466 nan 8.290 nan 0.000 0.425 178 G N -1.997 106.531 108.800 -0.454 0.000 2.539 178 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.215 178 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.215 178 G C 0.961 175.396 174.900 -0.776 0.000 1.141 178 G CA 0.201 44.950 45.100 -0.585 0.000 0.806 178 G HN 0.447 nan 8.290 nan 0.000 0.533 179 Y N -0.732 119.358 120.300 -0.349 0.000 2.448 179 Y HA 0.295 4.844 4.550 -0.001 0.000 0.257 179 Y C 2.482 178.218 175.900 -0.274 0.000 1.089 179 Y CA -0.005 57.940 58.100 -0.258 0.000 1.245 179 Y CB 0.703 39.000 38.460 -0.272 0.000 1.282 179 Y HN 0.146 nan 8.280 nan 0.000 0.529 180 G N 0.953 109.602 108.800 -0.251 0.000 2.524 180 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.210 180 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.210 180 G C 1.111 175.883 174.900 -0.214 0.000 1.187 180 G CA 0.713 45.634 45.100 -0.299 0.000 0.825 180 G HN 0.471 nan 8.290 nan 0.000 0.558 181 N N -0.546 118.014 118.700 -0.234 0.000 2.171 181 N HA 0.221 4.961 4.740 -0.001 0.000 0.212 181 N C 1.363 176.796 175.510 -0.128 0.000 1.184 181 N CA 0.510 53.461 53.050 -0.165 0.000 0.888 181 N CB 0.758 39.141 38.487 -0.173 0.000 1.038 181 N HN 0.389 nan 8.380 nan 0.000 0.517 182 G N 1.963 110.669 108.800 -0.155 0.000 2.212 182 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.267 182 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.267 182 G C 0.686 175.591 174.900 0.009 0.000 1.002 182 G CA 0.619 45.662 45.100 -0.096 0.000 0.729 182 G HN 0.470 nan 8.290 nan 0.000 0.517 183 I N -1.197 119.341 120.570 -0.053 0.000 2.439 183 I HA 0.139 4.309 4.170 -0.001 0.000 0.251 183 I C 0.997 177.347 176.117 0.388 0.000 1.139 183 I CA 0.684 62.047 61.300 0.105 0.000 1.438 183 I CB -0.186 37.755 38.000 -0.098 0.000 1.085 183 I HN 0.083 nan 8.210 nan 0.000 0.427 184 F N 0.618 120.404 119.950 -0.274 0.000 2.557 184 F HA 0.607 5.134 4.527 -0.001 0.000 0.336 184 F C 0.723 175.553 175.800 -1.617 0.000 1.058 184 F CA -2.310 55.282 58.000 -0.681 0.000 0.988 184 F CB 0.657 39.440 39.000 -0.362 0.000 1.275 184 F HN -0.237 nan 8.300 nan 0.000 0.488 185 A N 2.796 124.202 122.820 -2.358 0.000 2.483 185 A HA 0.310 4.629 4.320 -0.001 0.000 0.238 185 A C -1.790 175.136 177.584 -1.097 0.000 1.070 185 A CA -0.758 50.046 52.037 -2.055 0.000 0.770 185 A CB -0.573 17.147 19.000 -2.133 0.000 1.008 185 A HN 0.506 nan 8.150 nan 0.000 0.497 186 P HA 0.114 nan 4.420 nan 0.000 0.255 186 P C 0.745 177.798 177.300 -0.410 0.000 1.301 186 P CA 0.916 63.595 63.100 -0.702 0.000 0.817 186 P CB -0.054 31.249 31.700 -0.661 0.000 1.259 187 G N 0.097 108.590 108.800 -0.512 0.000 2.198 187 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.257 187 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.257 187 G C -0.121 174.794 174.900 0.025 0.000 1.042 187 G CA -0.260 44.806 45.100 -0.056 0.000 0.791 187 G HN 0.512 nan 8.290 nan 0.000 0.502 188 H N -1.328 117.537 119.070 -0.342 0.000 2.505 188 H HA 0.513 5.068 4.556 -0.001 0.000 0.351 188 H C -0.287 174.938 175.328 -0.171 0.000 1.151 188 H CA -0.525 55.389 56.048 -0.223 0.000 1.339 188 H CB 1.942 31.579 29.762 -0.209 0.000 1.483 188 H HN 0.088 nan 8.280 nan 0.000 0.558 189 V N 2.239 122.152 119.914 -0.002 0.000 2.482 189 V HA 0.304 4.423 4.120 -0.001 0.000 0.295 189 V C -0.372 175.702 176.094 -0.033 0.000 1.026 189 V CA -0.382 61.892 62.300 -0.042 0.000 0.856 189 V CB 1.435 33.230 31.823 -0.046 0.000 1.001 189 V HN 0.805 nan 8.190 nan 0.000 0.424 190 S N 3.244 118.917 115.700 -0.045 0.000 2.567 190 S HA 0.346 4.815 4.470 -0.001 0.000 0.270 190 S C 0.150 174.724 174.600 -0.042 0.000 1.152 190 S CA -0.147 58.035 58.200 -0.030 0.000 0.835 190 S CB 1.664 64.861 63.200 -0.005 0.000 1.115 190 S HN 0.941 nan 8.310 nan 0.000 0.459 191 N N 0.834 119.549 118.700 0.026 0.000 2.270 191 N HA 0.153 4.893 4.740 -0.001 0.000 0.198 191 N C 0.646 176.301 175.510 0.241 0.000 1.117 191 N CA -0.054 53.074 53.050 0.131 0.000 0.845 191 N CB 0.400 38.968 38.487 0.135 0.000 0.980 191 N HN 0.385 nan 8.380 nan 0.000 0.486 192 T N 0.022 114.638 114.554 0.102 0.000 3.125 192 T HA 0.075 4.424 4.350 -0.001 0.000 0.252 192 T C 1.328 176.019 174.700 -0.015 0.000 0.981 192 T CA 0.016 62.200 62.100 0.140 0.000 1.069 192 T CB 0.140 69.049 68.868 0.068 0.000 1.091 192 T HN 0.135 nan 8.240 nan 0.000 0.460 193 E N 1.645 121.798 120.200 -0.079 0.000 2.097 193 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 193 E C -0.742 175.657 176.600 -0.336 0.000 1.000 193 E CA 1.480 57.798 56.400 -0.137 0.000 0.804 193 E CB -0.900 28.824 29.700 0.040 0.000 0.740 193 E HN 0.430 nan 8.360 nan 0.000 0.454 194 P HA -0.185 nan 4.420 nan 0.000 0.216 194 P C 0.787 177.650 177.300 -0.728 0.000 1.150 194 P CA 1.400 64.062 63.100 -0.729 0.000 0.837 194 P CB -0.360 30.707 31.700 -1.055 0.000 0.786 195 W N -0.285 120.881 121.300 -0.222 0.000 2.476 195 W HA 0.115 4.774 4.660 -0.002 0.000 0.281 195 W C 2.496 178.845 176.519 -0.284 0.000 1.230 195 W CA -0.301 56.885 57.345 -0.266 0.000 1.287 195 W CB -0.986 28.312 29.460 -0.270 0.000 1.108 195 W HN -0.177 nan 8.180 nan 0.000 0.567 196 I N -0.182 120.290 120.570 -0.163 0.000 2.233 196 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 196 I C 2.194 177.998 176.117 -0.521 0.000 1.093 196 I CA 0.919 62.008 61.300 -0.352 0.000 1.380 196 I CB -0.809 36.992 38.000 -0.332 0.000 1.067 196 I HN -0.189 nan 8.210 nan 0.000 0.413 197 V N 0.338 119.978 119.914 -0.457 0.000 2.343 197 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 197 V C 2.533 178.438 176.094 -0.315 0.000 1.051 197 V CA 2.161 64.192 62.300 -0.449 0.000 1.036 197 V CB -0.541 30.831 31.823 -0.753 0.000 0.654 197 V HN 0.381 nan 8.190 nan 0.000 0.451 198 S N -1.138 114.434 115.700 -0.214 0.000 2.368 198 S HA -0.263 4.207 4.470 -0.001 0.000 0.225 198 S C 1.935 176.579 174.600 0.074 0.000 1.030 198 S CA 1.879 60.080 58.200 0.002 0.000 0.999 198 S CB -0.455 62.778 63.200 0.055 0.000 0.844 198 S HN 0.789 nan 8.310 nan 0.000 0.459 199 H N 0.988 120.027 119.070 -0.052 0.000 2.319 199 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 199 H C 1.946 177.361 175.328 0.144 0.000 1.092 199 H CA 2.153 58.220 56.048 0.031 0.000 1.302 199 H CB -0.387 29.321 29.762 -0.089 0.000 1.373 199 H HN 0.608 nan 8.280 nan 0.000 0.497 200 H N -0.990 118.102 119.070 0.037 0.000 2.389 200 H HA -0.058 4.497 4.556 -0.002 0.000 0.299 200 H C 2.354 177.629 175.328 -0.087 0.000 1.081 200 H CA 0.887 56.946 56.048 0.019 0.000 1.345 200 H CB 0.219 30.048 29.762 0.111 0.000 1.393 200 H HN 0.336 nan 8.280 nan 0.000 0.520 201 I N 0.622 121.066 120.570 -0.210 0.000 2.315 201 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 201 I C 2.105 177.910 176.117 -0.520 0.000 1.117 201 I CA 0.958 61.802 61.300 -0.760 0.000 1.404 201 I CB -0.069 37.174 38.000 -1.262 0.000 1.071 201 I HN 0.243 nan 8.210 nan 0.000 0.419 202 I N 0.471 120.921 120.570 -0.200 0.000 2.286 202 I HA -0.308 3.862 4.170 -0.001 0.000 0.248 202 I C 2.392 178.542 176.117 0.054 0.000 1.115 202 I CA 1.463 62.743 61.300 -0.035 0.000 1.392 202 I CB -0.206 37.869 38.000 0.125 0.000 1.065 202 I HN 0.210 nan 8.210 nan 0.000 0.418 203 L N 0.238 121.502 121.223 0.070 0.000 2.072 203 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 203 L C 2.853 179.899 176.870 0.294 0.000 1.079 203 L CA 1.219 56.156 54.840 0.161 0.000 0.752 203 L CB -0.701 41.458 42.059 0.167 0.000 0.906 203 L HN 0.211 nan 8.230 nan 0.000 0.436 204 A N -0.336 122.638 122.820 0.256 0.000 1.933 204 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 204 A C 2.101 179.999 177.584 0.524 0.000 1.175 204 A CA 2.050 54.337 52.037 0.416 0.000 0.628 204 A CB -0.855 18.389 19.000 0.407 0.000 0.814 204 A HN 0.588 nan 8.150 nan 0.000 0.444 205 H N 0.039 119.290 119.070 0.301 0.000 2.293 205 H HA 0.028 4.584 4.556 -0.001 0.000 0.300 205 H C 2.116 177.571 175.328 0.212 0.000 1.082 205 H CA 2.226 58.487 56.048 0.356 0.000 1.308 205 H CB -0.414 29.429 29.762 0.135 0.000 1.375 205 H HN 0.345 nan 8.280 nan 0.000 0.495 206 A N 0.598 123.375 122.820 -0.072 0.000 1.940 206 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 206 A C 2.210 179.689 177.584 -0.175 0.000 1.176 206 A CA 1.802 53.707 52.037 -0.219 0.000 0.631 206 A CB -0.874 18.027 19.000 -0.165 0.000 0.814 206 A HN 0.692 nan 8.150 nan 0.000 0.446 207 H N -0.773 118.311 119.070 0.025 0.000 2.389 207 H HA 0.008 4.563 4.556 -0.001 0.000 0.299 207 H C 2.553 177.921 175.328 0.067 0.000 1.081 207 H CA 1.389 57.471 56.048 0.056 0.000 1.345 207 H CB -0.244 29.582 29.762 0.107 0.000 1.393 207 H HN 0.540 nan 8.280 nan 0.000 0.520 208 A N 0.572 123.526 122.820 0.224 0.000 1.930 208 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 208 A C 2.767 180.429 177.584 0.130 0.000 1.175 208 A CA 1.195 53.325 52.037 0.155 0.000 0.627 208 A CB -0.652 18.442 19.000 0.156 0.000 0.815 208 A HN 0.191 nan 8.150 nan 0.000 0.443 209 V N 0.063 119.960 119.914 -0.029 0.000 2.379 209 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 209 V C 2.500 178.593 176.094 -0.001 0.000 1.044 209 V CA 2.259 64.517 62.300 -0.070 0.000 1.036 209 V CB -0.559 31.104 31.823 -0.268 0.000 0.664 209 V HN 0.673 nan 8.190 nan 0.000 0.453 210 K N -0.059 120.321 120.400 -0.032 0.000 2.057 210 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 210 K C 2.164 178.776 176.600 0.020 0.000 1.049 210 K CA 1.634 57.905 56.287 -0.027 0.000 0.931 210 K CB -0.232 32.230 32.500 -0.064 0.000 0.714 210 K HN 0.348 nan 8.250 nan 0.000 0.440 211 L N 0.526 121.801 121.223 0.087 0.000 2.012 211 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 211 L C 2.158 179.119 176.870 0.151 0.000 1.073 211 L CA 1.799 56.723 54.840 0.140 0.000 0.748 211 L CB -0.883 41.313 42.059 0.229 0.000 0.891 211 L HN 0.264 nan 8.230 nan 0.000 0.431 212 Y N 0.540 120.835 120.300 -0.009 0.000 2.128 212 Y HA -0.256 4.293 4.550 -0.001 0.000 0.284 212 Y C 2.716 178.531 175.900 -0.142 0.000 1.154 212 Y CA 2.104 60.036 58.100 -0.281 0.000 1.149 212 Y CB -0.224 37.832 38.460 -0.673 0.000 0.976 212 Y HN 0.172 nan 8.280 nan 0.000 0.505 213 R N -0.135 120.298 120.500 -0.112 0.000 2.081 213 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 213 R C 1.729 177.921 176.300 -0.180 0.000 1.131 213 R CA 1.584 57.598 56.100 -0.145 0.000 0.960 213 R CB -0.294 29.985 30.300 -0.034 0.000 0.856 213 R HN 0.373 nan 8.270 nan 0.000 0.436 214 D N 0.026 120.343 120.400 -0.139 0.000 2.149 214 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 214 D C 1.223 177.384 176.300 -0.231 0.000 0.972 214 D CA 1.211 55.123 54.000 -0.146 0.000 0.835 214 D CB 0.131 40.874 40.800 -0.095 0.000 0.966 214 D HN 0.351 nan 8.370 nan 0.000 0.476 215 E N -1.852 118.155 120.200 -0.323 0.000 2.465 215 E HA 0.140 4.490 4.350 -0.001 0.000 0.209 215 E C 0.715 176.741 176.600 -0.956 0.000 0.951 215 E CA 0.018 56.047 56.400 -0.619 0.000 0.997 215 E CB 0.599 29.846 29.700 -0.755 0.000 1.025 215 E HN 0.192 nan 8.360 nan 0.000 0.500 216 F N -0.054 119.609 119.950 -0.480 0.000 2.729 216 F HA 0.240 4.767 4.527 -0.001 0.000 0.304 216 F C 1.942 177.323 175.800 -0.699 0.000 1.008 216 F CA -0.235 57.421 58.000 -0.574 0.000 1.188 216 F CB 0.271 38.861 39.000 -0.683 0.000 0.980 216 F HN -0.240 nan 8.300 nan 0.000 0.627 217 K N 1.113 121.009 120.400 -0.841 0.000 2.044 217 K HA -0.279 4.040 4.320 -0.001 0.000 0.210 217 K C 2.019 178.503 176.600 -0.194 0.000 1.049 217 K CA 2.213 58.166 56.287 -0.556 0.000 0.927 217 K CB -0.056 32.216 32.500 -0.380 0.000 0.713 217 K HN 0.105 nan 8.250 nan 0.000 0.443 218 E N 0.968 121.062 120.200 -0.177 0.000 2.038 218 E HA -0.230 4.119 4.350 -0.001 0.000 0.195 218 E C 1.779 178.340 176.600 -0.065 0.000 1.000 218 E CA 2.262 58.604 56.400 -0.097 0.000 0.803 218 E CB -0.047 29.591 29.700 -0.105 0.000 0.750 218 E HN 0.467 nan 8.360 nan 0.000 0.448 219 K N -0.412 119.940 120.400 -0.080 0.000 2.167 219 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 219 K C 1.995 178.605 176.600 0.015 0.000 1.052 219 K CA 1.390 57.657 56.287 -0.033 0.000 0.956 219 K CB -0.077 32.397 32.500 -0.044 0.000 0.735 219 K HN 0.113 nan 8.250 nan 0.000 0.451 220 Q N 0.179 119.998 119.800 0.032 0.000 2.408 220 Q HA 0.130 4.470 4.340 -0.001 0.000 0.205 220 Q C 0.460 176.522 176.000 0.104 0.000 0.919 220 Q CA 0.349 56.213 55.803 0.102 0.000 0.932 220 Q CB 0.674 29.527 28.738 0.192 0.000 1.058 220 Q HN 0.611 nan 8.270 nan 0.000 0.517 221 G N 1.321 110.164 108.800 0.072 0.000 2.323 221 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.292 221 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.292 221 G C 0.205 175.181 174.900 0.127 0.000 1.040 221 G CA 0.172 45.321 45.100 0.081 0.000 0.942 221 G HN 0.479 nan 8.290 nan 0.000 0.506 222 G N -1.223 107.718 108.800 0.235 0.000 2.887 222 G HA2 0.871 4.830 3.960 -0.001 0.000 0.277 222 G HA3 0.871 4.830 3.960 -0.001 0.000 0.277 222 G C -0.292 174.788 174.900 0.301 0.000 1.346 222 G CA 0.009 45.264 45.100 0.258 0.000 1.058 222 G HN 1.135 nan 8.290 nan 0.000 0.535 223 Q N -1.732 118.171 119.800 0.171 0.000 2.456 223 Q HA 0.753 5.093 4.340 -0.001 0.000 0.283 223 Q C -1.697 174.368 176.000 0.108 0.000 1.084 223 Q CA -0.930 54.989 55.803 0.194 0.000 0.801 223 Q CB 2.768 31.640 28.738 0.223 0.000 1.434 223 Q HN 0.579 nan 8.270 nan 0.000 0.419 224 I N 0.499 121.120 120.570 0.085 0.000 2.619 224 I HA 0.816 4.985 4.170 -0.001 0.000 0.292 224 I C -1.152 174.843 176.117 -0.204 0.000 1.100 224 I CA -0.494 60.789 61.300 -0.030 0.000 1.043 224 I CB 2.094 39.896 38.000 -0.331 0.000 1.239 224 I HN 0.925 nan 8.210 nan 0.000 0.420 225 G N 6.416 114.910 108.800 -0.511 0.000 2.827 225 G HA2 0.590 4.549 3.960 -0.001 0.000 0.296 225 G HA3 0.590 4.549 3.960 -0.001 0.000 0.296 225 G C -2.109 172.566 174.900 -0.376 0.000 1.362 225 G CA -0.637 43.962 45.100 -0.835 0.000 0.809 225 G HN 0.654 nan 8.290 nan 0.000 0.522 226 I N -0.418 119.929 120.570 -0.372 0.000 2.646 226 I HA 0.619 4.789 4.170 -0.001 0.000 0.299 226 I C -0.631 175.354 176.117 -0.221 0.000 1.036 226 I CA -0.616 60.534 61.300 -0.251 0.000 1.074 226 I CB 2.447 40.131 38.000 -0.526 0.000 1.258 226 I HN 0.417 nan 8.210 nan 0.000 0.430 227 T N 7.511 122.009 114.554 -0.092 0.000 2.758 227 T HA 0.545 4.894 4.350 -0.001 0.000 0.285 227 T C -0.473 174.185 174.700 -0.070 0.000 0.981 227 T CA -0.325 61.761 62.100 -0.023 0.000 0.965 227 T CB 0.527 69.439 68.868 0.073 0.000 0.927 227 T HN 0.287 nan 8.240 nan 0.000 0.448 228 L N 4.201 125.385 121.223 -0.065 0.000 2.346 228 L HA 0.558 4.897 4.340 -0.001 0.000 0.274 228 L C 0.033 176.989 176.870 0.143 0.000 1.007 228 L CA -1.257 53.573 54.840 -0.017 0.000 0.818 228 L CB 1.713 43.750 42.059 -0.037 0.000 1.284 228 L HN 0.627 nan 8.230 nan 0.000 0.424 229 D N 1.174 121.635 120.400 0.102 0.000 2.193 229 D HA 0.462 5.101 4.640 -0.001 0.000 0.249 229 D C -0.613 175.687 176.300 -0.001 0.000 1.034 229 D CA -0.372 53.684 54.000 0.092 0.000 0.902 229 D CB 2.298 43.135 40.800 0.062 0.000 1.182 229 D HN 0.367 nan 8.370 nan 0.000 0.436 230 S N 0.813 116.516 115.700 0.006 0.000 2.560 230 S HA 0.260 4.729 4.470 -0.001 0.000 0.283 230 S C -1.348 173.265 174.600 0.022 0.000 1.141 230 S CA -0.768 57.393 58.200 -0.064 0.000 0.902 230 S CB 0.791 64.105 63.200 0.190 0.000 1.104 230 S HN 0.511 nan 8.310 nan 0.000 0.454 231 H N 1.783 120.927 119.070 0.124 0.000 2.523 231 H HA 0.369 4.925 4.556 -0.001 0.000 0.345 231 H C -0.313 175.183 175.328 0.280 0.000 1.261 231 H CA -0.614 55.542 56.048 0.181 0.000 1.343 231 H CB 0.567 30.292 29.762 -0.061 0.000 1.650 231 H HN 0.718 nan 8.280 nan 0.000 0.591 232 W N 1.758 123.226 121.300 0.280 0.000 2.316 232 W HA 0.399 5.059 4.660 -0.001 0.000 0.321 232 W C -1.497 175.101 176.519 0.132 0.000 1.203 232 W CA -0.503 56.955 57.345 0.188 0.000 1.214 232 W CB 0.721 30.326 29.460 0.242 0.000 1.169 232 W HN 0.298 nan 8.180 nan 0.000 0.561 233 L N 7.420 128.163 121.223 -0.800 0.000 2.346 233 L HA 0.548 4.887 4.340 -0.001 0.000 0.276 233 L C -0.342 176.034 176.870 -0.822 0.000 1.006 233 L CA -1.044 53.450 54.840 -0.577 0.000 0.817 233 L CB 1.908 43.756 42.059 -0.353 0.000 1.272 233 L HN 0.302 nan 8.230 nan 0.000 0.421 234 I N 3.187 123.512 120.570 -0.409 0.000 2.545 234 I HA 0.378 4.547 4.170 -0.001 0.000 0.292 234 I C -2.446 173.580 176.117 -0.152 0.000 1.040 234 I CA -2.202 58.913 61.300 -0.308 0.000 1.068 234 I CB 2.630 40.513 38.000 -0.196 0.000 1.251 234 I HN 0.260 nan 8.210 nan 0.000 0.424 235 P HA -0.031 nan 4.420 nan 0.000 0.267 235 P C 0.129 177.433 177.300 0.007 0.000 1.205 235 P CA 0.101 63.176 63.100 -0.042 0.000 0.765 235 P CB 0.352 32.023 31.700 -0.047 0.000 0.828 236 Y N 4.638 124.896 120.300 -0.069 0.000 2.114 236 Y HA -0.258 4.291 4.550 -0.001 0.000 0.282 236 Y C 0.677 176.550 175.900 -0.045 0.000 1.165 236 Y CA 2.215 60.281 58.100 -0.057 0.000 1.148 236 Y CB -0.136 38.293 38.460 -0.051 0.000 0.972 236 Y HN 0.439 nan 8.280 nan 0.000 0.504 237 D N -2.307 118.074 120.400 -0.033 0.000 2.732 237 D HA 0.167 4.807 4.640 -0.001 0.000 0.292 237 D C -0.505 175.771 176.300 -0.039 0.000 1.135 237 D CA -0.096 53.840 54.000 -0.107 0.000 1.071 237 D CB 0.177 40.936 40.800 -0.067 0.000 1.457 237 D HN 0.131 nan 8.370 nan 0.000 0.547 238 D N -1.808 118.570 120.400 -0.037 0.000 2.319 238 D HA 0.082 4.721 4.640 -0.001 0.000 0.230 238 D C 0.295 176.594 176.300 -0.002 0.000 1.094 238 D CA -0.205 53.784 54.000 -0.019 0.000 0.856 238 D CB -0.398 40.390 40.800 -0.019 0.000 0.915 238 D HN 0.471 nan 8.370 nan 0.000 0.517 239 T N -3.266 111.293 114.554 0.008 0.000 2.813 239 T HA 0.048 4.397 4.350 -0.001 0.000 0.297 239 T C 0.805 175.513 174.700 0.013 0.000 1.036 239 T CA -0.625 61.483 62.100 0.013 0.000 1.044 239 T CB 1.297 70.179 68.868 0.023 0.000 0.993 239 T HN -0.170 nan 8.240 nan 0.000 0.535 240 D N 1.019 121.426 120.400 0.012 0.000 2.178 240 D HA -0.029 4.610 4.640 -0.001 0.000 0.202 240 D C 2.326 178.633 176.300 0.013 0.000 0.974 240 D CA 1.455 55.462 54.000 0.012 0.000 0.841 240 D CB -0.643 40.164 40.800 0.011 0.000 0.953 240 D HN 0.753 nan 8.370 nan 0.000 0.478 241 A N 0.577 123.405 122.820 0.013 0.000 1.933 241 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 241 A C 2.444 180.037 177.584 0.015 0.000 1.175 241 A CA 1.534 53.578 52.037 0.011 0.000 0.628 241 A CB -0.358 18.646 19.000 0.008 0.000 0.814 241 A HN 0.131 nan 8.150 nan 0.000 0.444 242 S N -0.770 114.944 115.700 0.023 0.000 2.406 242 S HA -0.083 4.386 4.470 -0.001 0.000 0.228 242 S C 1.958 176.563 174.600 0.009 0.000 1.020 242 S CA 1.346 59.562 58.200 0.028 0.000 0.965 242 S CB -0.132 63.101 63.200 0.056 0.000 0.798 242 S HN 0.702 nan 8.310 nan 0.000 0.488 243 K N 1.433 121.836 120.400 0.006 0.000 2.025 243 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 243 K C 2.133 178.737 176.600 0.006 0.000 1.049 243 K CA 1.573 57.859 56.287 -0.001 0.000 0.933 243 K CB -0.163 32.341 32.500 0.007 0.000 0.714 243 K HN 0.111 nan 8.250 nan 0.000 0.438 244 E N 0.688 120.897 120.200 0.016 0.000 2.077 244 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 244 E C 1.641 178.259 176.600 0.030 0.000 0.989 244 E CA 1.627 58.043 56.400 0.026 0.000 0.800 244 E CB -0.317 29.398 29.700 0.025 0.000 0.746 244 E HN 0.405 nan 8.360 nan 0.000 0.452 245 A N -0.392 122.440 122.820 0.020 0.000 1.933 245 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 245 A C 2.438 180.031 177.584 0.015 0.000 1.175 245 A CA 2.147 54.195 52.037 0.019 0.000 0.628 245 A CB -1.060 17.944 19.000 0.007 0.000 0.814 245 A HN 0.384 nan 8.150 nan 0.000 0.444 246 T N 0.469 115.018 114.554 -0.008 0.000 2.737 246 T HA -0.070 4.279 4.350 -0.001 0.000 0.265 246 T C 1.819 176.504 174.700 -0.024 0.000 1.038 246 T CA 1.428 63.501 62.100 -0.044 0.000 1.144 246 T CB -0.382 68.427 68.868 -0.099 0.000 0.866 246 T HN 0.361 nan 8.240 nan 0.000 0.434 247 L N 0.481 121.707 121.223 0.004 0.000 2.083 247 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 247 L C 2.862 179.790 176.870 0.096 0.000 1.083 247 L CA 1.331 56.197 54.840 0.044 0.000 0.752 247 L CB -0.447 41.646 42.059 0.057 0.000 0.899 247 L HN 0.166 nan 8.230 nan 0.000 0.433 248 R N 0.228 120.793 120.500 0.108 0.000 2.075 248 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 248 R C 2.356 178.804 176.300 0.248 0.000 1.126 248 R CA 1.345 57.559 56.100 0.189 0.000 0.963 248 R CB -0.225 30.165 30.300 0.150 0.000 0.858 248 R HN 0.318 nan 8.270 nan 0.000 0.435 249 A N 0.928 123.831 122.820 0.138 0.000 1.902 249 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 249 A C 2.181 179.864 177.584 0.164 0.000 1.181 249 A CA 1.435 53.553 52.037 0.135 0.000 0.623 249 A CB -0.393 18.642 19.000 0.059 0.000 0.818 249 A HN 0.302 nan 8.150 nan 0.000 0.443 250 M N -0.575 119.091 119.600 0.111 0.000 2.159 250 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 250 M C 1.957 178.374 176.300 0.195 0.000 1.063 250 M CA 1.378 56.747 55.300 0.115 0.000 1.110 250 M CB -1.148 31.490 32.600 0.063 0.000 1.374 250 M HN 0.540 nan 8.290 nan 0.000 0.411 251 E N -0.579 119.744 120.200 0.205 0.000 2.047 251 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 251 E C 1.846 178.506 176.600 0.101 0.000 0.987 251 E CA 1.117 57.610 56.400 0.154 0.000 0.799 251 E CB -0.099 29.664 29.700 0.105 0.000 0.752 251 E HN 0.390 nan 8.360 nan 0.000 0.449 252 F N 0.766 120.784 119.950 0.114 0.000 2.407 252 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 252 F C 2.375 178.362 175.800 0.312 0.000 1.097 252 F CA 0.839 58.945 58.000 0.175 0.000 1.422 252 F CB 0.188 39.282 39.000 0.157 0.000 1.067 252 F HN -0.107 nan 8.300 nan 0.000 0.539 253 K N 0.006 120.606 120.400 0.334 0.000 2.121 253 K HA 0.044 4.363 4.320 -0.001 0.000 0.203 253 K C 1.572 178.302 176.600 0.218 0.000 1.041 253 K CA 1.140 57.479 56.287 0.086 0.000 0.969 253 K CB -0.304 32.096 32.500 -0.166 0.000 0.799 253 K HN 0.182 nan 8.250 nan 0.000 0.456 254 L N -0.937 120.437 121.223 0.252 0.000 2.515 254 L HA 0.420 4.759 4.340 -0.001 0.000 0.202 254 L C 1.925 179.019 176.870 0.373 0.000 1.056 254 L CA 1.342 56.397 54.840 0.360 0.000 0.847 254 L CB -0.383 41.898 42.059 0.370 0.000 1.131 254 L HN 0.214 nan 8.230 nan 0.000 0.484 255 G N 1.026 110.015 108.800 0.314 0.000 2.469 255 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.220 255 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.220 255 G C 1.500 176.511 174.900 0.185 0.000 1.136 255 G CA 1.042 46.313 45.100 0.286 0.000 0.759 255 G HN 0.578 nan 8.290 nan 0.000 0.562 256 R N -1.067 119.457 120.500 0.040 0.000 2.357 256 R HA 0.190 4.530 4.340 -0.001 0.000 0.202 256 R C 1.378 177.586 176.300 -0.154 0.000 1.047 256 R CA 0.938 56.982 56.100 -0.093 0.000 1.034 256 R CB -0.314 29.750 30.300 -0.392 0.000 0.875 256 R HN 0.401 nan 8.270 nan 0.000 0.473 257 F N 0.092 120.152 119.950 0.184 0.000 2.537 257 F HA 0.399 4.925 4.527 -0.001 0.000 0.275 257 F C 2.521 178.324 175.800 0.005 0.000 0.947 257 F CA 0.304 58.355 58.000 0.084 0.000 1.238 257 F CB -0.526 38.497 39.000 0.039 0.000 1.071 257 F HN 0.025 nan 8.300 nan 0.000 0.749 258 A N 0.213 123.176 122.820 0.238 0.000 1.898 258 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 258 A C 1.899 179.520 177.584 0.061 0.000 1.181 258 A CA 2.212 54.290 52.037 0.068 0.000 0.620 258 A CB -1.055 17.815 19.000 -0.216 0.000 0.819 258 A HN 0.412 nan 8.150 nan 0.000 0.442 259 N N -0.109 118.703 118.700 0.186 0.000 2.084 259 N HA -0.077 4.663 4.740 -0.001 0.000 0.190 259 N C -1.074 174.491 175.510 0.091 0.000 1.030 259 N CA 1.829 55.023 53.050 0.239 0.000 0.849 259 N CB -0.620 38.014 38.487 0.245 0.000 1.012 259 N HN 0.261 nan 8.380 nan 0.000 0.423 260 P HA -0.080 nan 4.420 nan 0.000 0.215 260 P C 1.114 178.275 177.300 -0.232 0.000 1.157 260 P CA 1.178 64.162 63.100 -0.192 0.000 0.868 260 P CB 0.071 31.618 31.700 -0.256 0.000 0.788 261 I N -3.068 117.365 120.570 -0.228 0.000 2.353 261 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 261 I C 1.836 177.681 176.117 -0.453 0.000 1.119 261 I CA 1.562 62.628 61.300 -0.389 0.000 1.417 261 I CB -0.370 37.279 38.000 -0.586 0.000 1.078 261 I HN -0.035 nan 8.210 nan 0.000 0.421 262 Y N 0.055 120.334 120.300 -0.034 0.000 2.522 262 Y HA 0.119 4.668 4.550 -0.001 0.000 0.277 262 Y C 2.302 178.265 175.900 0.105 0.000 1.104 262 Y CA 0.311 58.449 58.100 0.062 0.000 1.260 262 Y CB 0.074 38.607 38.460 0.121 0.000 1.151 262 Y HN -0.128 nan 8.280 nan 0.000 0.539 263 K N -1.631 118.910 120.400 0.234 0.000 2.329 263 K HA 0.432 4.751 4.320 -0.001 0.000 0.198 263 K C 1.419 178.052 176.600 0.054 0.000 1.085 263 K CA 1.087 57.473 56.287 0.165 0.000 0.961 263 K CB 0.942 33.567 32.500 0.209 0.000 0.971 263 K HN 0.361 nan 8.250 nan 0.000 0.502 264 G N 0.614 109.408 108.800 -0.010 0.000 4.077 264 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.199 264 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.199 264 G C -0.043 174.765 174.900 -0.154 0.000 1.302 264 G CA -0.395 44.655 45.100 -0.084 0.000 0.918 264 G HN 0.229 nan 8.290 nan 0.000 0.369 265 E N -0.915 119.244 120.200 -0.068 0.000 2.447 265 E HA 0.611 4.960 4.350 -0.001 0.000 0.258 265 E C -1.208 175.415 176.600 0.038 0.000 0.916 265 E CA -1.065 55.304 56.400 -0.052 0.000 0.846 265 E CB 1.313 31.042 29.700 0.049 0.000 1.517 265 E HN 0.079 nan 8.360 nan 0.000 0.418 266 Y N 1.531 121.930 120.300 0.166 0.000 2.326 266 Y HA 0.146 4.695 4.550 -0.002 0.000 0.333 266 Y C -1.716 174.209 175.900 0.042 0.000 1.240 266 Y CA -1.849 56.307 58.100 0.093 0.000 1.365 266 Y CB -0.122 38.363 38.460 0.042 0.000 1.289 266 Y HN 0.232 nan 8.280 nan 0.000 0.548 267 P HA 0.053 nan 4.420 nan 0.000 0.272 267 P C -2.210 175.127 177.300 0.061 0.000 1.230 267 P CA -1.320 61.850 63.100 0.117 0.000 0.788 267 P CB 0.964 32.724 31.700 0.101 0.000 0.949 268 P HA -0.113 nan 4.420 nan 0.000 0.215 268 P C 1.414 178.719 177.300 0.008 0.000 1.157 268 P CA 1.599 64.719 63.100 0.034 0.000 0.863 268 P CB 0.120 31.848 31.700 0.046 0.000 0.787 269 R N -0.383 120.130 120.500 0.022 0.000 2.073 269 R HA -0.054 4.286 4.340 -0.001 0.000 0.234 269 R C 2.675 178.976 176.300 0.002 0.000 1.134 269 R CA 1.188 57.316 56.100 0.047 0.000 0.952 269 R CB -1.080 29.291 30.300 0.118 0.000 0.850 269 R HN 0.226 nan 8.270 nan 0.000 0.433 270 I N 1.277 121.740 120.570 -0.178 0.000 2.286 270 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 270 I C 2.224 178.124 176.117 -0.361 0.000 1.115 270 I CA 1.456 62.468 61.300 -0.480 0.000 1.392 270 I CB 0.023 37.467 38.000 -0.927 0.000 1.065 270 I HN -0.015 nan 8.210 nan 0.000 0.418 271 K N 1.642 121.886 120.400 -0.259 0.000 2.097 271 K HA -0.254 4.065 4.320 -0.001 0.000 0.206 271 K C 2.130 178.645 176.600 -0.142 0.000 1.049 271 K CA 1.791 57.950 56.287 -0.213 0.000 0.933 271 K CB -0.316 32.120 32.500 -0.107 0.000 0.717 271 K HN 0.312 nan 8.250 nan 0.000 0.442 272 K N 0.057 120.409 120.400 -0.079 0.000 2.057 272 K HA -0.047 4.273 4.320 -0.001 0.000 0.206 272 K C 2.003 178.584 176.600 -0.033 0.000 1.050 272 K CA 1.433 57.695 56.287 -0.041 0.000 0.935 272 K CB -0.116 32.379 32.500 -0.008 0.000 0.715 272 K HN 0.158 nan 8.250 nan 0.000 0.439 273 I N 1.082 121.652 120.570 0.001 0.000 2.252 273 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 273 I C 2.011 178.116 176.117 -0.020 0.000 1.102 273 I CA 1.061 62.398 61.300 0.063 0.000 1.385 273 I CB -0.055 38.097 38.000 0.252 0.000 1.064 273 I HN 0.174 nan 8.210 nan 0.000 0.414 274 L N 0.011 121.133 121.223 -0.168 0.000 2.418 274 L HA 0.156 4.496 4.340 -0.001 0.000 0.218 274 L C 1.682 178.416 176.870 -0.226 0.000 1.125 274 L CA 0.422 55.079 54.840 -0.305 0.000 0.835 274 L CB -0.915 40.740 42.059 -0.673 0.000 0.953 274 L HN 0.466 nan 8.230 nan 0.000 0.454 275 G N 1.102 109.799 108.800 -0.171 0.000 2.634 275 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.309 275 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.309 275 G C 0.464 175.277 174.900 -0.146 0.000 1.265 275 G CA 0.529 45.553 45.100 -0.127 0.000 0.998 275 G HN 0.310 nan 8.290 nan 0.000 0.551 276 D N 0.893 121.228 120.400 -0.109 0.000 2.371 276 D HA 0.007 4.646 4.640 -0.001 0.000 0.221 276 D C 2.442 178.670 176.300 -0.120 0.000 0.986 276 D CA 0.558 54.496 54.000 -0.103 0.000 0.899 276 D CB -0.087 40.673 40.800 -0.068 0.000 0.902 276 D HN 0.459 nan 8.370 nan 0.000 0.530 277 R N -0.127 120.289 120.500 -0.140 0.000 2.276 277 R HA 0.041 4.380 4.340 -0.001 0.000 0.203 277 R C 0.402 176.590 176.300 -0.187 0.000 1.017 277 R CA -0.085 55.944 56.100 -0.118 0.000 1.010 277 R CB 0.185 30.436 30.300 -0.081 0.000 0.900 277 R HN 0.023 nan 8.270 nan 0.000 0.469 278 L N 1.879 122.924 121.223 -0.298 0.000 2.257 278 L HA 0.385 4.724 4.340 -0.001 0.000 0.290 278 L C -2.520 174.142 176.870 -0.346 0.000 1.044 278 L CA -2.494 52.112 54.840 -0.390 0.000 0.810 278 L CB 1.107 42.842 42.059 -0.540 0.000 1.193 278 L HN -0.227 nan 8.230 nan 0.000 0.425 279 P HA 0.134 nan 4.420 nan 0.000 0.270 279 P C -1.281 175.716 177.300 -0.505 0.000 1.223 279 P CA -0.042 62.705 63.100 -0.589 0.000 0.785 279 P CB 0.457 31.473 31.700 -1.139 0.000 0.923 280 E N 0.947 120.946 120.200 -0.335 0.000 2.171 280 E HA 0.346 4.696 4.350 -0.001 0.000 0.271 280 E C -0.645 175.953 176.600 -0.003 0.000 0.916 280 E CA -0.582 55.753 56.400 -0.109 0.000 0.774 280 E CB 0.675 30.362 29.700 -0.022 0.000 1.128 280 E HN 0.270 nan 8.360 nan 0.000 0.403 281 F N 1.465 121.542 119.950 0.212 0.000 2.418 281 F HA 0.090 4.617 4.527 -0.000 0.000 0.341 281 F C 1.464 177.315 175.800 0.085 0.000 1.120 281 F CA -0.400 57.700 58.000 0.167 0.000 1.232 281 F CB 0.683 39.697 39.000 0.023 0.000 1.175 281 F HN 0.291 nan 8.300 nan 0.000 0.569 282 T N -0.131 114.594 114.554 0.286 0.000 2.874 282 T HA 0.270 4.620 4.350 -0.001 0.000 0.281 282 T C -2.014 172.757 174.700 0.118 0.000 0.994 282 T CA -1.778 60.416 62.100 0.157 0.000 1.015 282 T CB 1.434 70.377 68.868 0.124 0.000 1.028 282 T HN 0.260 nan 8.240 nan 0.000 0.523 283 P HA -0.100 nan 4.420 nan 0.000 0.216 283 P C 1.385 178.690 177.300 0.010 0.000 1.150 283 P CA 1.196 64.318 63.100 0.036 0.000 0.843 283 P CB 0.081 31.798 31.700 0.028 0.000 0.787 284 E N -0.497 119.714 120.200 0.018 0.000 2.107 284 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 284 E C 1.910 178.493 176.600 -0.029 0.000 0.982 284 E CA 0.853 57.251 56.400 -0.003 0.000 0.809 284 E CB -0.290 29.419 29.700 0.014 0.000 0.756 284 E HN 0.459 nan 8.360 nan 0.000 0.459 285 E N 0.763 120.966 120.200 0.005 0.000 2.106 285 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 285 E C 2.141 178.608 176.600 -0.223 0.000 0.984 285 E CA 0.623 57.002 56.400 -0.035 0.000 0.806 285 E CB -0.048 29.747 29.700 0.159 0.000 0.750 285 E HN 0.261 nan 8.360 nan 0.000 0.458 286 I N 1.216 121.663 120.570 -0.204 0.000 2.264 286 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 286 I C 2.399 178.371 176.117 -0.243 0.000 1.111 286 I CA 1.212 62.318 61.300 -0.323 0.000 1.382 286 I CB -0.169 37.733 38.000 -0.163 0.000 1.060 286 I HN 0.132 nan 8.210 nan 0.000 0.418 287 E N 0.505 120.614 120.200 -0.152 0.000 2.107 287 E HA -0.229 4.121 4.350 -0.001 0.000 0.191 287 E C 2.107 178.622 176.600 -0.143 0.000 0.982 287 E CA 0.857 57.185 56.400 -0.119 0.000 0.809 287 E CB 0.060 29.715 29.700 -0.076 0.000 0.756 287 E HN 0.282 nan 8.360 nan 0.000 0.459 288 L N 0.138 121.259 121.223 -0.170 0.000 2.056 288 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 288 L C 2.087 178.822 176.870 -0.224 0.000 1.078 288 L CA 1.319 56.039 54.840 -0.199 0.000 0.749 288 L CB -0.217 41.693 42.059 -0.248 0.000 0.901 288 L HN -0.037 nan 8.230 nan 0.000 0.433 289 V N -0.501 119.244 119.914 -0.281 0.000 2.379 289 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 289 V C 1.453 177.395 176.094 -0.253 0.000 1.044 289 V CA 1.064 63.184 62.300 -0.299 0.000 1.036 289 V CB -0.757 30.761 31.823 -0.508 0.000 0.664 289 V HN 0.373 nan 8.190 nan 0.000 0.453 290 K N 0.812 121.068 120.400 -0.241 0.000 2.472 290 K HA 0.235 4.554 4.320 -0.001 0.000 0.280 290 K C 1.009 177.542 176.600 -0.113 0.000 1.028 290 K CA 0.853 57.042 56.287 -0.164 0.000 1.045 290 K CB 0.106 32.532 32.500 -0.123 0.000 0.902 290 K HN 0.489 nan 8.250 nan 0.000 0.478 291 G N 2.792 111.539 108.800 -0.088 0.000 2.160 291 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.251 291 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.251 291 G C 0.250 175.111 174.900 -0.065 0.000 1.008 291 G CA 0.613 45.692 45.100 -0.035 0.000 0.724 291 G HN 0.769 nan 8.290 nan 0.000 0.514 292 S N -1.331 114.292 115.700 -0.129 0.000 2.685 292 S HA 0.636 5.106 4.470 -0.001 0.000 0.240 292 S C 0.406 174.978 174.600 -0.046 0.000 0.967 292 S CA 0.558 58.695 58.200 -0.106 0.000 1.009 292 S CB 0.837 63.958 63.200 -0.132 0.000 0.776 292 S HN 1.226 nan 8.310 nan 0.000 0.467 293 S N 0.404 116.056 115.700 -0.080 0.000 2.720 293 S HA 0.335 4.804 4.470 -0.001 0.000 0.278 293 S C -0.169 174.478 174.600 0.079 0.000 1.172 293 S CA -0.629 57.535 58.200 -0.062 0.000 1.019 293 S CB 1.131 64.190 63.200 -0.235 0.000 1.049 293 S HN 0.209 nan 8.310 nan 0.000 0.483 294 D N 2.631 123.062 120.400 0.051 0.000 2.219 294 D HA 0.118 4.757 4.640 -0.001 0.000 0.205 294 D C 0.428 176.967 176.300 0.399 0.000 0.970 294 D CA 1.341 55.473 54.000 0.220 0.000 0.851 294 D CB 0.021 40.978 40.800 0.262 0.000 0.943 294 D HN 0.592 nan 8.370 nan 0.000 0.488 295 F N -2.264 117.881 119.950 0.323 0.000 2.631 295 F HA 0.469 4.995 4.527 -0.001 0.000 0.308 295 F C -1.230 174.853 175.800 0.472 0.000 1.097 295 F CA -1.902 56.357 58.000 0.432 0.000 0.952 295 F CB 0.793 40.044 39.000 0.419 0.000 1.307 295 F HN -0.300 nan 8.300 nan 0.000 0.450 296 F N 2.514 122.817 119.950 0.588 0.000 2.404 296 F HA 0.641 5.167 4.527 -0.001 0.000 0.359 296 F C 0.630 176.767 175.800 0.562 0.000 1.134 296 F CA -0.430 57.823 58.000 0.423 0.000 1.160 296 F CB 0.475 39.606 39.000 0.218 0.000 1.186 296 F HN 0.856 nan 8.300 nan 0.000 0.526 297 G N 7.022 116.025 108.800 0.338 0.000 2.349 297 G HA2 0.440 4.399 3.960 -0.001 0.000 0.281 297 G HA3 0.440 4.399 3.960 -0.001 0.000 0.281 297 G C -1.682 173.464 174.900 0.410 0.000 1.182 297 G CA -0.468 44.925 45.100 0.489 0.000 0.899 297 G HN 0.636 nan 8.290 nan 0.000 0.455 298 L N 2.240 123.802 121.223 0.564 0.000 2.362 298 L HA 0.618 4.957 4.340 -0.001 0.000 0.275 298 L C -1.216 175.878 176.870 0.373 0.000 0.998 298 L CA -0.967 54.203 54.840 0.551 0.000 0.820 298 L CB 2.090 44.540 42.059 0.652 0.000 1.270 298 L HN 0.329 nan 8.230 nan 0.000 0.415 299 N N 2.529 121.404 118.700 0.290 0.000 2.417 299 N HA 0.633 5.373 4.740 -0.001 0.000 0.274 299 N C -1.155 174.461 175.510 0.176 0.000 0.987 299 N CA -0.312 52.849 53.050 0.185 0.000 0.912 299 N CB 1.984 40.587 38.487 0.194 0.000 1.177 299 N HN 0.664 nan 8.380 nan 0.000 0.490 300 T N 1.072 115.638 114.554 0.019 0.000 2.916 300 T HA 0.512 4.861 4.350 -0.001 0.000 0.305 300 T C -0.761 173.854 174.700 -0.141 0.000 1.119 300 T CA -0.162 62.019 62.100 0.134 0.000 1.008 300 T CB 0.603 69.666 68.868 0.324 0.000 1.129 300 T HN 0.420 nan 8.240 nan 0.000 0.480 301 Y N 1.562 122.122 120.300 0.432 0.000 2.476 301 Y HA 0.437 4.986 4.550 -0.001 0.000 0.274 301 Y C 1.272 177.472 175.900 0.500 0.000 1.120 301 Y CA -0.158 58.198 58.100 0.427 0.000 1.214 301 Y CB 1.294 40.032 38.460 0.465 0.000 1.285 301 Y HN 0.679 nan 8.280 nan 0.000 0.520 302 T N -1.536 113.428 114.554 0.683 0.000 2.637 302 T HA 0.538 4.887 4.350 -0.001 0.000 0.303 302 T C -1.236 173.736 174.700 0.453 0.000 1.288 302 T CA -0.339 62.099 62.100 0.563 0.000 1.040 302 T CB 1.332 70.457 68.868 0.429 0.000 1.644 302 T HN -0.156 nan 8.240 nan 0.000 0.480 303 T N 0.957 115.730 114.554 0.364 0.000 2.893 303 T HA 0.652 5.001 4.350 -0.001 0.000 0.291 303 T C -1.502 173.327 174.700 0.214 0.000 1.028 303 T CA -0.464 61.822 62.100 0.310 0.000 0.995 303 T CB 1.038 70.164 68.868 0.430 0.000 1.051 303 T HN 0.591 nan 8.240 nan 0.000 0.470 304 H N 0.529 119.651 119.070 0.087 0.000 2.768 304 H HA 0.523 5.078 4.556 -0.001 0.000 0.371 304 H C -0.791 174.517 175.328 -0.033 0.000 1.151 304 H CA -1.020 55.039 56.048 0.019 0.000 1.165 304 H CB 1.749 31.510 29.762 -0.003 0.000 1.722 304 H HN 0.242 nan 8.280 nan 0.000 0.543 305 L N 3.134 124.418 121.223 0.101 0.000 2.292 305 L HA 0.359 4.699 4.340 -0.001 0.000 0.284 305 L C -0.562 176.336 176.870 0.046 0.000 1.065 305 L CA -0.827 54.052 54.840 0.064 0.000 0.806 305 L CB 1.262 43.404 42.059 0.138 0.000 1.175 305 L HN 0.257 nan 8.230 nan 0.000 0.431 306 V N 3.261 123.194 119.914 0.033 0.000 2.459 306 V HA 0.438 4.557 4.120 -0.001 0.000 0.295 306 V C -0.250 175.853 176.094 0.014 0.000 1.029 306 V CA -0.688 61.613 62.300 0.001 0.000 0.874 306 V CB 1.627 33.441 31.823 -0.016 0.000 0.985 306 V HN 0.765 nan 8.190 nan 0.000 0.438 307 Q N 1.705 121.474 119.800 -0.053 0.000 2.399 307 Q HA 0.512 4.852 4.340 -0.001 0.000 0.276 307 Q C -1.112 174.856 176.000 -0.052 0.000 1.098 307 Q CA -0.916 54.846 55.803 -0.067 0.000 0.827 307 Q CB 2.614 31.220 28.738 -0.220 0.000 1.386 307 Q HN 0.795 nan 8.270 nan 0.000 0.443 308 D N -0.935 119.445 120.400 -0.033 0.000 2.383 308 D HA 0.441 5.080 4.640 -0.001 0.000 0.248 308 D C 0.587 176.865 176.300 -0.037 0.000 1.170 308 D CA 1.014 55.001 54.000 -0.023 0.000 0.977 308 D CB 0.732 41.524 40.800 -0.013 0.000 1.120 308 D HN 0.669 nan 8.370 nan 0.000 0.481 309 G N -0.116 108.669 108.800 -0.024 0.000 2.144 309 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.218 309 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.218 309 G C 0.566 175.463 174.900 -0.005 0.000 0.988 309 G CA 0.066 45.148 45.100 -0.030 0.000 0.659 309 G HN 0.760 nan 8.290 nan 0.000 0.522 310 G N 0.008 108.828 108.800 0.033 0.000 2.483 310 G HA2 0.559 4.519 3.960 -0.001 0.000 0.248 310 G HA3 0.559 4.519 3.960 -0.001 0.000 0.248 310 G C 1.085 176.093 174.900 0.179 0.000 1.248 310 G CA 0.910 46.046 45.100 0.059 0.000 0.838 310 G HN 1.310 nan 8.290 nan 0.000 0.566 311 S N -0.131 115.651 115.700 0.136 0.000 2.511 311 S HA 0.058 4.528 4.470 -0.001 0.000 0.214 311 S C 0.482 175.206 174.600 0.206 0.000 0.997 311 S CA 0.002 58.325 58.200 0.205 0.000 0.908 311 S CB 0.362 63.613 63.200 0.085 0.000 0.803 311 S HN 0.500 nan 8.310 nan 0.000 0.504 312 D N 2.350 122.764 120.400 0.023 0.000 2.339 312 D HA 0.187 4.826 4.640 -0.001 0.000 0.241 312 D C 0.802 176.791 176.300 -0.519 0.000 1.183 312 D CA -0.092 53.823 54.000 -0.142 0.000 0.859 312 D CB 1.325 42.062 40.800 -0.104 0.000 1.067 312 D HN 0.414 nan 8.370 nan 0.000 0.484 313 E N 3.327 123.103 120.200 -0.706 0.000 2.153 313 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 313 E C 1.730 178.033 176.600 -0.496 0.000 0.988 313 E CA 0.642 56.333 56.400 -1.182 0.000 0.811 313 E CB 0.186 29.547 29.700 -0.567 0.000 0.746 313 E HN 0.585 nan 8.360 nan 0.000 0.466 314 L N 0.139 121.264 121.223 -0.163 0.000 2.191 314 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 314 L C 2.265 179.195 176.870 0.100 0.000 1.103 314 L CA 1.034 55.901 54.840 0.045 0.000 0.769 314 L CB -0.222 41.769 42.059 -0.114 0.000 0.908 314 L HN 0.189 nan 8.230 nan 0.000 0.438 315 A N -0.841 121.922 122.820 -0.094 0.000 2.308 315 A HA 0.395 4.714 4.320 -0.001 0.000 0.217 315 A C 1.575 178.987 177.584 -0.287 0.000 1.216 315 A CA 0.566 52.590 52.037 -0.021 0.000 0.864 315 A CB -0.071 18.919 19.000 -0.018 0.000 0.902 315 A HN 0.459 nan 8.150 nan 0.000 0.499 316 G N -1.458 106.817 108.800 -0.875 0.000 2.149 316 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.235 316 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.235 316 G C 0.222 174.747 174.900 -0.624 0.000 1.018 316 G CA -0.257 43.924 45.100 -1.531 0.000 0.728 316 G HN 0.914 nan 8.290 nan 0.000 0.508 317 F N -3.008 116.725 119.950 -0.362 0.000 2.983 317 F HA -0.152 4.374 4.527 -0.002 0.000 0.288 317 F C 1.049 176.757 175.800 -0.153 0.000 0.980 317 F CA 1.293 59.168 58.000 -0.207 0.000 0.965 317 F CB -1.938 36.948 39.000 -0.190 0.000 0.967 317 F HN 1.230 nan 8.300 nan 0.000 0.800 318 V N -2.801 117.104 119.914 -0.014 0.000 3.160 318 V HA 0.818 4.937 4.120 -0.001 0.000 0.310 318 V C -0.255 175.815 176.094 -0.039 0.000 1.181 318 V CA -1.581 60.707 62.300 -0.019 0.000 1.047 318 V CB 2.889 34.697 31.823 -0.025 0.000 1.068 318 V HN 0.108 nan 8.190 nan 0.000 0.441 319 K N 1.611 121.974 120.400 -0.063 0.000 2.345 319 K HA 0.720 5.040 4.320 -0.001 0.000 0.255 319 K C -0.789 175.739 176.600 -0.120 0.000 0.934 319 K CA -0.347 55.880 56.287 -0.099 0.000 0.801 319 K CB 2.217 34.639 32.500 -0.131 0.000 1.137 319 K HN 1.089 nan 8.250 nan 0.000 0.424 320 T N -1.212 113.253 114.554 -0.148 0.000 2.887 320 T HA 0.839 5.189 4.350 -0.001 0.000 0.288 320 T C 0.112 174.617 174.700 -0.324 0.000 1.021 320 T CA -0.844 61.134 62.100 -0.202 0.000 1.000 320 T CB 2.124 70.877 68.868 -0.191 0.000 1.034 320 T HN 0.697 nan 8.240 nan 0.000 0.467 321 G N 0.487 109.093 108.800 -0.323 0.000 2.606 321 G HA2 0.529 4.488 3.960 -0.001 0.000 0.300 321 G HA3 0.529 4.488 3.960 -0.001 0.000 0.300 321 G C -0.948 173.839 174.900 -0.188 0.000 1.360 321 G CA -0.707 44.175 45.100 -0.363 0.000 0.783 321 G HN 1.108 nan 8.290 nan 0.000 0.484 322 H N -2.130 116.934 119.070 -0.010 0.000 2.575 322 H HA 0.533 5.088 4.556 -0.001 0.000 0.256 322 H C -0.265 175.085 175.328 0.036 0.000 1.162 322 H CA -0.444 55.627 56.048 0.039 0.000 0.969 322 H CB 0.130 29.941 29.762 0.081 0.000 1.796 322 H HN 0.322 nan 8.280 nan 0.000 0.607 323 T N 1.747 116.341 114.554 0.067 0.000 2.833 323 T HA 0.376 4.726 4.350 -0.001 0.000 0.297 323 T C 0.311 175.109 174.700 0.163 0.000 1.015 323 T CA -0.877 61.292 62.100 0.115 0.000 0.963 323 T CB 1.455 70.358 68.868 0.059 0.000 0.955 323 T HN 0.335 nan 8.240 nan 0.000 0.449 324 R N 1.329 121.887 120.500 0.097 0.000 2.822 324 R HA 0.384 4.723 4.340 -0.001 0.000 0.277 324 R C 1.719 178.018 176.300 -0.001 0.000 1.102 324 R CA -0.260 55.847 56.100 0.010 0.000 1.207 324 R CB 0.204 30.477 30.300 -0.045 0.000 1.139 324 R HN 0.704 nan 8.270 nan 0.000 0.557 325 A N 1.312 123.965 122.820 -0.278 0.000 2.024 325 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 325 A C 1.246 178.804 177.584 -0.043 0.000 1.164 325 A CA 2.031 53.935 52.037 -0.222 0.000 0.643 325 A CB -0.582 18.166 19.000 -0.419 0.000 0.806 325 A HN 0.849 nan 8.150 nan 0.000 0.451 326 D N -2.983 117.390 120.400 -0.046 0.000 2.340 326 D HA 0.327 4.966 4.640 -0.001 0.000 0.220 326 D C 1.160 177.471 176.300 0.018 0.000 1.039 326 D CA 0.921 54.915 54.000 -0.010 0.000 0.866 326 D CB -0.273 40.517 40.800 -0.016 0.000 0.913 326 D HN 0.646 nan 8.370 nan 0.000 0.523 327 G N 0.047 108.870 108.800 0.038 0.000 2.225 327 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.254 327 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.254 327 G C 0.635 175.570 174.900 0.058 0.000 0.988 327 G CA 0.477 45.609 45.100 0.054 0.000 0.625 327 G HN 0.796 nan 8.290 nan 0.000 0.527 328 T N -0.275 114.307 114.554 0.047 0.000 2.856 328 T HA 0.565 4.915 4.350 -0.001 0.000 0.306 328 T C 0.211 174.956 174.700 0.075 0.000 1.062 328 T CA 0.021 62.153 62.100 0.053 0.000 1.083 328 T CB 1.621 70.513 68.868 0.041 0.000 0.984 328 T HN 0.324 nan 8.240 nan 0.000 0.542 329 Q N 0.888 120.738 119.800 0.084 0.000 2.205 329 Q HA 0.411 4.750 4.340 -0.001 0.000 0.249 329 Q C 1.429 177.479 176.000 0.083 0.000 0.948 329 Q CA -0.662 55.207 55.803 0.109 0.000 0.895 329 Q CB 1.685 30.476 28.738 0.088 0.000 1.249 329 Q HN 0.723 nan 8.270 nan 0.000 0.458 330 L N -0.304 120.965 121.223 0.076 0.000 2.109 330 L HA 0.056 4.396 4.340 -0.001 0.000 0.207 330 L C 1.117 178.088 176.870 0.169 0.000 1.086 330 L CA 1.222 56.072 54.840 0.016 0.000 0.760 330 L CB -0.017 41.985 42.059 -0.095 0.000 0.910 330 L HN 0.766 nan 8.230 nan 0.000 0.437 331 G N -2.007 106.875 108.800 0.137 0.000 2.428 331 G HA2 0.172 4.132 3.960 -0.001 0.000 0.304 331 G HA3 0.172 4.132 3.960 -0.001 0.000 0.304 331 G C -1.068 173.888 174.900 0.094 0.000 1.303 331 G CA -0.640 44.551 45.100 0.153 0.000 0.825 331 G HN -0.235 nan 8.290 nan 0.000 0.484 332 T N 0.956 115.566 114.554 0.094 0.000 2.905 332 T HA 0.250 4.600 4.350 -0.001 0.000 0.299 332 T C 0.484 175.270 174.700 0.144 0.000 1.024 332 T CA 0.753 62.906 62.100 0.087 0.000 1.151 332 T CB 0.910 69.800 68.868 0.038 0.000 0.987 332 T HN 0.617 nan 8.240 nan 0.000 0.535 333 Q N 2.959 122.806 119.800 0.078 0.000 2.288 333 Q HA 0.342 4.681 4.340 -0.001 0.000 0.258 333 Q C 0.272 176.299 176.000 0.045 0.000 0.957 333 Q CA -0.241 55.565 55.803 0.004 0.000 0.919 333 Q CB 0.552 29.259 28.738 -0.052 0.000 1.185 333 Q HN 0.784 nan 8.270 nan 0.000 0.408 334 S N 1.900 117.516 115.700 -0.141 0.000 2.713 334 S HA 0.215 4.684 4.470 -0.001 0.000 0.277 334 S C 0.584 174.930 174.600 -0.422 0.000 1.168 334 S CA -0.187 57.679 58.200 -0.558 0.000 0.994 334 S CB 0.886 63.389 63.200 -1.160 0.000 1.054 334 S HN 0.716 nan 8.310 nan 0.000 0.555 335 D N -0.232 119.866 120.400 -0.503 0.000 2.263 335 D HA -0.003 4.636 4.640 -0.001 0.000 0.208 335 D C 0.261 176.401 176.300 -0.266 0.000 0.971 335 D CA 1.103 54.913 54.000 -0.317 0.000 0.867 335 D CB -0.165 40.445 40.800 -0.317 0.000 0.929 335 D HN 0.515 nan 8.370 nan 0.000 0.492 336 M N -0.840 118.528 119.600 -0.386 0.000 2.149 336 M HA 0.301 4.780 4.480 -0.001 0.000 0.342 336 M C 1.453 177.549 176.300 -0.341 0.000 1.068 336 M CA -0.558 54.542 55.300 -0.332 0.000 0.991 336 M CB 2.115 34.433 32.600 -0.470 0.000 1.596 336 M HN -0.060 nan 8.290 nan 0.000 0.439 337 G N 4.150 112.893 108.800 -0.094 0.000 2.574 337 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 337 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 337 G C 1.093 176.077 174.900 0.139 0.000 1.173 337 G CA 1.067 46.197 45.100 0.051 0.000 0.772 337 G HN 0.980 nan 8.290 nan 0.000 0.585 338 W N -0.105 121.296 121.300 0.167 0.000 2.525 338 W HA 0.314 4.974 4.660 -0.000 0.000 0.259 338 W C 0.433 177.132 176.519 0.301 0.000 1.253 338 W CA -0.315 57.172 57.345 0.237 0.000 1.262 338 W CB -0.739 28.833 29.460 0.186 0.000 1.122 338 W HN 0.065 nan 8.180 nan 0.000 0.607 339 L N 2.826 123.721 121.223 -0.547 0.000 2.262 339 L HA 0.335 4.675 4.340 -0.001 0.000 0.288 339 L C -0.308 176.463 176.870 -0.165 0.000 1.035 339 L CA -0.108 54.427 54.840 -0.507 0.000 0.820 339 L CB 1.087 42.456 42.059 -1.149 0.000 1.204 339 L HN -0.126 nan 8.230 nan 0.000 0.424 340 Q N 2.413 122.268 119.800 0.092 0.000 2.413 340 Q HA 0.391 4.730 4.340 -0.001 0.000 0.276 340 Q C -0.828 175.419 176.000 0.411 0.000 1.099 340 Q CA -0.910 54.997 55.803 0.172 0.000 0.814 340 Q CB 2.608 31.357 28.738 0.018 0.000 1.379 340 Q HN 0.496 nan 8.270 nan 0.000 0.436 341 T N 2.002 116.819 114.554 0.438 0.000 2.799 341 T HA 0.164 4.513 4.350 -0.001 0.000 0.296 341 T C -1.044 173.925 174.700 0.447 0.000 0.947 341 T CA 0.450 62.842 62.100 0.486 0.000 1.141 341 T CB -0.141 68.869 68.868 0.237 0.000 0.891 341 T HN 0.371 nan 8.240 nan 0.000 0.533 342 Y N 2.228 122.714 120.300 0.309 0.000 2.517 342 Y HA 0.432 4.982 4.550 -0.001 0.000 0.328 342 Y C 1.012 176.798 175.900 -0.190 0.000 1.130 342 Y CA -1.037 57.127 58.100 0.106 0.000 1.280 342 Y CB 0.249 38.824 38.460 0.192 0.000 1.101 342 Y HN 0.684 nan 8.280 nan 0.000 0.610 343 G N 3.034 111.412 108.800 -0.703 0.000 2.469 343 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 343 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 343 G C -0.812 173.708 174.900 -0.634 0.000 1.150 343 G CA 1.017 45.509 45.100 -1.013 0.000 0.763 343 G HN 0.494 nan 8.290 nan 0.000 0.561 344 P HA -0.081 nan 4.420 nan 0.000 0.216 344 P C 2.101 179.332 177.300 -0.115 0.000 1.150 344 P CA 1.733 64.596 63.100 -0.396 0.000 0.843 344 P CB -0.395 30.987 31.700 -0.529 0.000 0.787 345 G N -1.300 107.454 108.800 -0.077 0.000 2.432 345 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 345 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 345 G C 1.329 176.300 174.900 0.119 0.000 1.135 345 G CA 0.145 45.392 45.100 0.244 0.000 0.767 345 G HN 0.167 nan 8.290 nan 0.000 0.550 346 F N 1.586 121.469 119.950 -0.112 0.000 2.146 346 F HA 0.062 4.589 4.527 -0.001 0.000 0.298 346 F C 2.540 178.272 175.800 -0.113 0.000 1.096 346 F CA 1.222 59.185 58.000 -0.061 0.000 1.275 346 F CB -0.366 38.501 39.000 -0.221 0.000 1.008 346 F HN 0.131 nan 8.300 nan 0.000 0.480 347 R N -1.025 119.335 120.500 -0.233 0.000 2.081 347 R HA -0.215 4.124 4.340 -0.001 0.000 0.235 347 R C 2.283 178.342 176.300 -0.400 0.000 1.131 347 R CA 2.123 57.998 56.100 -0.375 0.000 0.960 347 R CB -0.832 29.271 30.300 -0.329 0.000 0.856 347 R HN 0.351 nan 8.270 nan 0.000 0.436 348 W N 0.554 121.507 121.300 -0.578 0.000 2.358 348 W HA -0.144 4.515 4.660 -0.001 0.000 0.303 348 W C 2.020 177.986 176.519 -0.922 0.000 1.208 348 W CA 0.557 57.377 57.345 -0.874 0.000 1.274 348 W CB -0.512 28.026 29.460 -1.536 0.000 1.138 348 W HN 0.171 nan 8.180 nan 0.000 0.515 349 L N 0.087 120.999 121.223 -0.519 0.000 2.046 349 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 349 L C 2.104 179.020 176.870 0.077 0.000 1.077 349 L CA 1.844 56.673 54.840 -0.018 0.000 0.747 349 L CB -1.075 41.181 42.059 0.328 0.000 0.896 349 L HN -0.010 nan 8.230 nan 0.000 0.432 350 L N -0.468 120.709 121.223 -0.077 0.000 2.046 350 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 350 L C 2.355 179.209 176.870 -0.025 0.000 1.077 350 L CA 1.356 56.143 54.840 -0.088 0.000 0.747 350 L CB -0.825 41.062 42.059 -0.286 0.000 0.896 350 L HN 0.391 nan 8.230 nan 0.000 0.432 351 N N -0.655 117.995 118.700 -0.083 0.000 2.142 351 N HA -0.228 4.512 4.740 -0.001 0.000 0.186 351 N C 1.812 177.356 175.510 0.058 0.000 1.023 351 N CA 1.281 54.319 53.050 -0.020 0.000 0.852 351 N CB -0.371 38.021 38.487 -0.159 0.000 0.998 351 N HN 0.328 nan 8.380 nan 0.000 0.424 352 Y N 2.017 122.297 120.300 -0.033 0.000 2.128 352 Y HA -0.114 4.436 4.550 -0.001 0.000 0.284 352 Y C 2.236 178.127 175.900 -0.014 0.000 1.154 352 Y CA 1.411 59.547 58.100 0.060 0.000 1.149 352 Y CB -0.453 38.169 38.460 0.270 0.000 0.976 352 Y HN -0.048 nan 8.280 nan 0.000 0.505 353 L N -0.911 120.318 121.223 0.010 0.000 2.056 353 L HA -0.239 4.101 4.340 -0.001 0.000 0.207 353 L C 2.608 179.379 176.870 -0.165 0.000 1.078 353 L CA 1.569 56.294 54.840 -0.192 0.000 0.749 353 L CB -0.916 40.974 42.059 -0.282 0.000 0.901 353 L HN 0.552 nan 8.230 nan 0.000 0.433 354 W N 1.912 123.088 121.300 -0.206 0.000 2.358 354 W HA -0.224 4.435 4.660 -0.001 0.000 0.303 354 W C 2.173 178.595 176.519 -0.162 0.000 1.208 354 W CA 1.352 58.613 57.345 -0.139 0.000 1.274 354 W CB 0.071 29.474 29.460 -0.095 0.000 1.138 354 W HN 0.092 nan 8.180 nan 0.000 0.515 355 K N 0.125 120.309 120.400 -0.360 0.000 2.062 355 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 355 K C 2.353 178.637 176.600 -0.526 0.000 1.051 355 K CA 1.339 57.334 56.287 -0.487 0.000 0.941 355 K CB -0.485 31.849 32.500 -0.277 0.000 0.719 355 K HN 0.076 nan 8.250 nan 0.000 0.440 356 A N 0.373 122.792 122.820 -0.668 0.000 1.929 356 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 356 A C 1.227 178.257 177.584 -0.923 0.000 1.176 356 A CA 1.225 52.706 52.037 -0.926 0.000 0.628 356 A CB -0.303 17.806 19.000 -1.485 0.000 0.816 356 A HN 0.300 nan 8.150 nan 0.000 0.444 357 Y N -1.789 118.334 120.300 -0.295 0.000 2.500 357 Y HA 0.257 4.807 4.550 -0.001 0.000 0.246 357 Y C 0.470 176.252 175.900 -0.195 0.000 1.146 357 Y CA -0.737 57.228 58.100 -0.225 0.000 1.230 357 Y CB 0.017 38.242 38.460 -0.392 0.000 1.214 357 Y HN 0.409 nan 8.280 nan 0.000 0.526 358 D N 1.041 121.286 120.400 -0.259 0.000 2.737 358 D HA -0.189 4.450 4.640 -0.001 0.000 0.233 358 D C -0.678 175.621 176.300 -0.001 0.000 1.155 358 D CA 0.785 54.526 54.000 -0.432 0.000 0.667 358 D CB -0.416 40.180 40.800 -0.339 0.000 1.060 358 D HN -0.013 nan 8.370 nan 0.000 0.427 359 K N 0.054 120.635 120.400 0.301 0.000 2.371 359 K HA 0.501 4.820 4.320 -0.001 0.000 0.251 359 K C -2.593 174.419 176.600 0.688 0.000 0.934 359 K CA -1.999 54.599 56.287 0.518 0.000 0.798 359 K CB 1.569 34.345 32.500 0.459 0.000 1.204 359 K HN -0.102 nan 8.250 nan 0.000 0.427 360 P HA -0.011 nan 4.420 nan 0.000 0.262 360 P C -0.484 177.090 177.300 0.457 0.000 1.182 360 P CA -0.078 63.237 63.100 0.359 0.000 0.761 360 P CB 0.425 32.320 31.700 0.326 0.000 0.795 361 V N 5.397 125.461 119.914 0.250 0.000 2.439 361 V HA 0.240 4.360 4.120 -0.001 0.000 0.282 361 V C -0.365 175.846 176.094 0.195 0.000 1.039 361 V CA -0.111 62.404 62.300 0.359 0.000 0.913 361 V CB 0.321 32.289 31.823 0.241 0.000 0.983 361 V HN 0.416 nan 8.190 nan 0.000 0.460 362 Y N 2.628 123.171 120.300 0.405 0.000 2.326 362 Y HA 0.429 4.978 4.550 -0.001 0.000 0.331 362 Y C 0.106 176.236 175.900 0.383 0.000 0.962 362 Y CA -0.806 57.471 58.100 0.295 0.000 1.167 362 Y CB 2.018 40.598 38.460 0.200 0.000 1.148 362 Y HN 0.371 nan 8.280 nan 0.000 0.463 363 V N 3.798 124.002 119.914 0.484 0.000 2.326 363 V HA -0.023 4.097 4.120 -0.001 0.000 0.249 363 V C 0.976 177.314 176.094 0.407 0.000 1.114 363 V CA 0.403 62.984 62.300 0.468 0.000 1.028 363 V CB -0.147 32.014 31.823 0.562 0.000 1.170 363 V HN 1.010 nan 8.190 nan 0.000 0.494 364 T N 0.960 115.729 114.554 0.358 0.000 3.118 364 T HA 0.129 4.478 4.350 -0.001 0.000 0.260 364 T C 0.409 175.238 174.700 0.214 0.000 1.139 364 T CA 0.396 62.624 62.100 0.215 0.000 1.085 364 T CB 0.047 68.989 68.868 0.123 0.000 0.934 364 T HN 0.701 nan 8.240 nan 0.000 0.518 365 E N 0.347 120.663 120.200 0.192 0.000 2.388 365 E HA 0.497 4.846 4.350 -0.001 0.000 0.289 365 E C -1.708 174.835 176.600 -0.095 0.000 0.944 365 E CA -0.813 55.692 56.400 0.175 0.000 0.792 365 E CB 1.596 31.424 29.700 0.213 0.000 1.239 365 E HN 0.163 nan 8.360 nan 0.000 0.412 366 N N 1.040 119.698 118.700 -0.069 0.000 2.600 366 N HA 0.561 5.300 4.740 -0.001 0.000 0.272 366 N C -1.422 174.229 175.510 0.234 0.000 1.095 366 N CA -0.149 52.773 53.050 -0.212 0.000 0.993 366 N CB 1.948 40.354 38.487 -0.135 0.000 1.603 366 N HN 0.644 nan 8.380 nan 0.000 0.526 367 G N 0.853 109.809 108.800 0.260 0.000 2.606 367 G HA2 0.615 4.575 3.960 -0.001 0.000 0.300 367 G HA3 0.615 4.575 3.960 -0.001 0.000 0.300 367 G C -2.198 172.707 174.900 0.009 0.000 1.360 367 G CA -0.608 44.724 45.100 0.387 0.000 0.783 367 G HN 0.402 nan 8.290 nan 0.000 0.484 368 F N 1.240 121.043 119.950 -0.245 0.000 2.588 368 F HA 0.692 5.218 4.527 -0.001 0.000 0.314 368 F C -2.580 172.882 175.800 -0.564 0.000 1.134 368 F CA -1.978 55.641 58.000 -0.635 0.000 0.961 368 F CB 3.380 41.697 39.000 -1.139 0.000 1.239 368 F HN 0.262 nan 8.300 nan 0.000 0.448 369 P HA 0.248 nan 4.420 nan 0.000 0.295 369 P C -0.906 175.801 177.300 -0.988 0.000 1.397 369 P CA -0.235 62.114 63.100 -1.252 0.000 0.903 369 P CB 1.769 32.514 31.700 -1.592 0.000 1.028 370 V N 4.805 124.470 119.914 -0.416 0.000 2.617 370 V HA -0.075 4.044 4.120 -0.001 0.000 0.304 370 V C 1.368 177.350 176.094 -0.187 0.000 1.040 370 V CA 0.246 62.477 62.300 -0.116 0.000 1.149 370 V CB -0.280 31.581 31.823 0.063 0.000 0.914 370 V HN 0.554 nan 8.190 nan 0.000 0.487 371 K N 4.129 124.448 120.400 -0.134 0.000 2.447 371 K HA 0.248 4.567 4.320 -0.001 0.000 0.281 371 K C 1.209 177.776 176.600 -0.056 0.000 1.031 371 K CA 0.865 57.082 56.287 -0.115 0.000 1.019 371 K CB -0.080 32.379 32.500 -0.068 0.000 0.918 371 K HN 1.099 nan 8.250 nan 0.000 0.476 372 G N 3.229 111.995 108.800 -0.056 0.000 2.166 372 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 372 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 372 G C 0.640 175.539 174.900 -0.002 0.000 0.986 372 G CA 0.723 45.812 45.100 -0.019 0.000 0.683 372 G HN 0.883 nan 8.290 nan 0.000 0.527 373 E N -0.091 120.101 120.200 -0.014 0.000 2.209 373 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 373 E C 2.132 178.761 176.600 0.047 0.000 0.993 373 E CA 1.243 57.653 56.400 0.017 0.000 0.819 373 E CB -0.142 29.561 29.700 0.006 0.000 0.745 373 E HN 0.574 nan 8.360 nan 0.000 0.477 374 N N 0.634 119.359 118.700 0.041 0.000 2.453 374 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 374 N C 0.741 176.297 175.510 0.077 0.000 1.041 374 N CA 1.248 54.343 53.050 0.074 0.000 0.900 374 N CB 0.149 38.682 38.487 0.077 0.000 0.961 374 N HN 0.128 nan 8.380 nan 0.000 0.443 375 D N -0.515 119.919 120.400 0.056 0.000 2.339 375 D HA 0.082 4.722 4.640 -0.001 0.000 0.217 375 D C -0.135 176.194 176.300 0.048 0.000 1.050 375 D CA 0.134 54.164 54.000 0.050 0.000 0.856 375 D CB 0.469 41.290 40.800 0.036 0.000 0.922 375 D HN 0.315 nan 8.370 nan 0.000 0.518 376 L N 2.816 124.073 121.223 0.056 0.000 2.312 376 L HA 0.313 4.653 4.340 -0.001 0.000 0.281 376 L C -1.973 174.925 176.870 0.047 0.000 1.070 376 L CA -1.746 53.120 54.840 0.044 0.000 0.805 376 L CB 1.173 43.257 42.059 0.040 0.000 1.174 376 L HN -0.237 nan 8.230 nan 0.000 0.434 377 P HA -0.014 nan 4.420 nan 0.000 0.274 377 P C 0.882 178.128 177.300 -0.089 0.000 1.231 377 P CA -0.298 62.794 63.100 -0.013 0.000 0.790 377 P CB 1.633 33.323 31.700 -0.017 0.000 0.951 378 V N 2.055 121.838 119.914 -0.217 0.000 2.313 378 V HA -0.295 3.824 4.120 -0.001 0.000 0.253 378 V C 2.453 178.398 176.094 -0.248 0.000 1.070 378 V CA 2.760 64.775 62.300 -0.476 0.000 1.057 378 V CB -1.056 30.437 31.823 -0.550 0.000 0.653 378 V HN 0.767 nan 8.190 nan 0.000 0.450 379 E N -0.693 119.423 120.200 -0.140 0.000 2.209 379 E HA -0.312 4.038 4.350 -0.001 0.000 0.196 379 E C 1.932 178.500 176.600 -0.053 0.000 0.993 379 E CA 2.006 58.357 56.400 -0.081 0.000 0.819 379 E CB -0.449 29.220 29.700 -0.053 0.000 0.745 379 E HN 0.812 nan 8.360 nan 0.000 0.477 380 Q N 0.161 119.933 119.800 -0.046 0.000 2.259 380 Q HA 0.200 4.539 4.340 -0.001 0.000 0.201 380 Q C 2.278 178.274 176.000 -0.006 0.000 0.938 380 Q CA 0.761 56.554 55.803 -0.017 0.000 0.872 380 Q CB 0.089 28.823 28.738 -0.005 0.000 0.971 380 Q HN 0.389 nan 8.270 nan 0.000 0.494 381 A N 1.200 124.010 122.820 -0.016 0.000 1.933 381 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 381 A C 2.324 179.929 177.584 0.035 0.000 1.175 381 A CA 1.713 53.768 52.037 0.031 0.000 0.628 381 A CB -0.953 18.099 19.000 0.085 0.000 0.814 381 A HN 0.317 nan 8.150 nan 0.000 0.444 382 V N -2.143 117.766 119.914 -0.007 0.000 2.594 382 V HA -0.119 4.000 4.120 -0.001 0.000 0.253 382 V C 0.352 176.467 176.094 0.035 0.000 1.069 382 V CA 1.792 64.103 62.300 0.018 0.000 1.082 382 V CB -0.794 31.025 31.823 -0.007 0.000 0.680 382 V HN 0.411 nan 8.190 nan 0.000 0.469 383 D N 2.753 123.168 120.400 0.025 0.000 2.845 383 D HA 0.128 4.768 4.640 -0.001 0.000 0.235 383 D C -0.052 176.270 176.300 0.036 0.000 1.158 383 D CA 0.156 54.173 54.000 0.028 0.000 0.990 383 D CB 0.050 40.860 40.800 0.017 0.000 1.094 383 D HN 0.768 nan 8.370 nan 0.000 0.486 384 D N -0.205 120.227 120.400 0.053 0.000 2.671 384 D HA -0.029 4.611 4.640 -0.001 0.000 0.228 384 D C 1.022 177.348 176.300 0.043 0.000 1.102 384 D CA -0.267 53.772 54.000 0.065 0.000 1.044 384 D CB 0.174 41.034 40.800 0.100 0.000 1.113 384 D HN -0.128 nan 8.370 nan 0.000 0.480 385 T N 0.380 114.944 114.554 0.018 0.000 2.653 385 T HA -0.216 4.133 4.350 -0.001 0.000 0.268 385 T C 1.089 175.754 174.700 -0.057 0.000 1.035 385 T CA 1.622 63.711 62.100 -0.019 0.000 1.154 385 T CB -0.087 68.772 68.868 -0.015 0.000 0.862 385 T HN 0.338 nan 8.240 nan 0.000 0.441 386 D N 0.319 120.696 120.400 -0.039 0.000 2.178 386 D HA -0.057 4.582 4.640 -0.001 0.000 0.201 386 D C 2.221 178.332 176.300 -0.315 0.000 0.980 386 D CA 0.821 54.736 54.000 -0.142 0.000 0.842 386 D CB -0.284 40.525 40.800 0.015 0.000 0.948 386 D HN 0.344 nan 8.370 nan 0.000 0.472 387 R N 0.545 121.001 120.500 -0.073 0.000 2.090 387 R HA -0.075 4.265 4.340 -0.001 0.000 0.228 387 R C 2.110 178.421 176.300 0.018 0.000 1.110 387 R CA 0.959 57.053 56.100 -0.008 0.000 0.973 387 R CB 0.130 30.557 30.300 0.212 0.000 0.869 387 R HN 0.193 nan 8.270 nan 0.000 0.440 388 Q N -0.306 119.483 119.800 -0.019 0.000 2.079 388 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 388 Q C 2.135 177.923 176.000 -0.353 0.000 0.974 388 Q CA 1.519 57.228 55.803 -0.157 0.000 0.840 388 Q CB -0.088 28.545 28.738 -0.174 0.000 0.898 388 Q HN 0.387 nan 8.270 nan 0.000 0.430 389 A N 0.376 123.036 122.820 -0.266 0.000 1.933 389 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 389 A C 1.910 179.351 177.584 -0.238 0.000 1.175 389 A CA 1.290 53.170 52.037 -0.263 0.000 0.628 389 A CB -0.831 18.045 19.000 -0.207 0.000 0.814 389 A HN 0.499 nan 8.150 nan 0.000 0.444 390 Y N -1.031 119.014 120.300 -0.426 0.000 2.114 390 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 390 Y C 2.217 177.991 175.900 -0.211 0.000 1.143 390 Y CA 2.213 60.063 58.100 -0.417 0.000 1.135 390 Y CB -0.461 37.528 38.460 -0.785 0.000 0.980 390 Y HN 0.358 nan 8.280 nan 0.000 0.499 391 Y N 0.393 120.727 120.300 0.057 0.000 2.274 391 Y HA -0.192 4.357 4.550 -0.001 0.000 0.290 391 Y C 2.767 178.587 175.900 -0.133 0.000 1.145 391 Y CA 1.686 59.824 58.100 0.062 0.000 1.203 391 Y CB -0.637 37.961 38.460 0.228 0.000 0.984 391 Y HN 0.131 nan 8.280 nan 0.000 0.533 392 R N 0.400 120.752 120.500 -0.247 0.000 2.073 392 R HA -0.165 4.174 4.340 -0.001 0.000 0.234 392 R C 1.406 177.586 176.300 -0.201 0.000 1.134 392 R CA 2.056 57.989 56.100 -0.279 0.000 0.952 392 R CB -0.213 29.835 30.300 -0.420 0.000 0.850 392 R HN 0.227 nan 8.270 nan 0.000 0.433 393 D N -0.537 119.752 120.400 -0.185 0.000 2.117 393 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 393 D C 1.697 177.851 176.300 -0.243 0.000 0.982 393 D CA 1.248 55.123 54.000 -0.208 0.000 0.828 393 D CB -0.320 40.350 40.800 -0.215 0.000 0.967 393 D HN 0.289 nan 8.370 nan 0.000 0.464 394 Y N 0.955 121.057 120.300 -0.331 0.000 2.263 394 Y HA -0.106 4.443 4.550 -0.001 0.000 0.292 394 Y C 2.678 178.505 175.900 -0.121 0.000 1.130 394 Y CA 1.365 59.367 58.100 -0.164 0.000 1.179 394 Y CB -0.852 37.383 38.460 -0.376 0.000 0.998 394 Y HN 0.046 nan 8.280 nan 0.000 0.532 395 T N -2.189 112.160 114.554 -0.340 0.000 2.867 395 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 395 T C 1.716 175.944 174.700 -0.786 0.000 1.057 395 T CA 1.441 62.941 62.100 -1.001 0.000 1.136 395 T CB -0.215 67.359 68.868 -2.157 0.000 0.874 395 T HN 0.168 nan 8.240 nan 0.000 0.466 396 E N 2.331 122.245 120.200 -0.477 0.000 2.072 396 E HA 0.077 4.426 4.350 -0.001 0.000 0.191 396 E C 2.327 178.806 176.600 -0.202 0.000 0.985 396 E CA 1.411 57.670 56.400 -0.234 0.000 0.801 396 E CB -0.930 28.668 29.700 -0.171 0.000 0.750 396 E HN 0.582 nan 8.360 nan 0.000 0.452 397 A N 0.540 123.235 122.820 -0.208 0.000 1.933 397 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 397 A C 2.207 179.620 177.584 -0.285 0.000 1.175 397 A CA 1.536 53.438 52.037 -0.224 0.000 0.628 397 A CB -0.795 18.096 19.000 -0.181 0.000 0.814 397 A HN 0.397 nan 8.150 nan 0.000 0.444 398 L N -0.790 120.288 121.223 -0.241 0.000 2.017 398 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 398 L C 2.223 178.974 176.870 -0.199 0.000 1.073 398 L CA 2.100 56.786 54.840 -0.256 0.000 0.745 398 L CB -0.628 41.358 42.059 -0.122 0.000 0.894 398 L HN 0.311 nan 8.230 nan 0.000 0.432 399 L N -0.378 120.763 121.223 -0.136 0.000 2.042 399 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 399 L C 2.531 179.318 176.870 -0.139 0.000 1.076 399 L CA 1.910 56.694 54.840 -0.092 0.000 0.749 399 L CB -0.676 41.386 42.059 0.004 0.000 0.893 399 L HN 0.473 nan 8.230 nan 0.000 0.432 400 Q N -0.882 118.824 119.800 -0.157 0.000 2.050 400 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 400 Q C 2.302 178.187 176.000 -0.193 0.000 0.980 400 Q CA 1.630 57.333 55.803 -0.167 0.000 0.840 400 Q CB -0.462 28.168 28.738 -0.180 0.000 0.898 400 Q HN 0.672 nan 8.270 nan 0.000 0.424 401 A N 0.451 123.130 122.820 -0.236 0.000 1.883 401 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 401 A C 2.336 179.799 177.584 -0.203 0.000 1.186 401 A CA 1.710 53.599 52.037 -0.247 0.000 0.624 401 A CB -0.752 18.065 19.000 -0.306 0.000 0.822 401 A HN 0.219 nan 8.150 nan 0.000 0.444 402 V N 0.001 119.802 119.914 -0.188 0.000 2.302 402 V HA -0.166 3.954 4.120 -0.001 0.000 0.243 402 V C 2.949 178.955 176.094 -0.145 0.000 1.036 402 V CA 2.335 64.534 62.300 -0.169 0.000 1.020 402 V CB -1.185 30.548 31.823 -0.151 0.000 0.657 402 V HN 0.822 nan 8.190 nan 0.000 0.453 403 T N -2.439 112.034 114.554 -0.136 0.000 3.014 403 T HA -0.022 4.327 4.350 -0.001 0.000 0.263 403 T C 1.507 176.146 174.700 -0.103 0.000 1.078 403 T CA 1.307 63.339 62.100 -0.113 0.000 1.135 403 T CB 0.010 68.813 68.868 -0.109 0.000 0.895 403 T HN 0.560 nan 8.240 nan 0.000 0.480 404 E N 0.612 120.743 120.200 -0.116 0.000 2.256 404 E HA 0.046 4.395 4.350 -0.001 0.000 0.198 404 E C 1.289 177.823 176.600 -0.111 0.000 0.908 404 E CA 0.487 56.822 56.400 -0.108 0.000 0.915 404 E CB 0.385 30.015 29.700 -0.117 0.000 0.890 404 E HN 0.417 nan 8.360 nan 0.000 0.484 405 D N -0.361 119.959 120.400 -0.134 0.000 2.350 405 D HA 0.063 4.703 4.640 -0.001 0.000 0.213 405 D C 1.081 177.332 176.300 -0.082 0.000 1.031 405 D CA 0.792 54.716 54.000 -0.126 0.000 0.861 405 D CB 0.921 41.613 40.800 -0.179 0.000 0.926 405 D HN 0.297 nan 8.370 nan 0.000 0.520 406 G N 1.031 109.773 108.800 -0.097 0.000 2.143 406 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.248 406 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.248 406 G C 0.541 175.337 174.900 -0.174 0.000 0.991 406 G CA 0.220 45.269 45.100 -0.086 0.000 0.689 406 G HN 0.609 nan 8.290 nan 0.000 0.522 407 A N 0.043 122.726 122.820 -0.229 0.000 2.488 407 A HA 0.478 4.797 4.320 -0.001 0.000 0.249 407 A C 0.494 177.664 177.584 -0.689 0.000 1.083 407 A CA 0.489 52.272 52.037 -0.424 0.000 0.768 407 A CB 0.409 19.278 19.000 -0.218 0.000 1.017 407 A HN 0.352 nan 8.150 nan 0.000 0.496 408 D N 2.836 122.400 120.400 -1.394 0.000 2.483 408 D HA 0.349 4.989 4.640 -0.001 0.000 0.220 408 D C -0.775 175.206 176.300 -0.531 0.000 1.173 408 D CA 0.218 53.576 54.000 -1.070 0.000 0.964 408 D CB 0.085 39.810 40.800 -1.792 0.000 1.046 408 D HN 0.112 nan 8.370 nan 0.000 0.517 409 V N 5.007 124.761 119.914 -0.266 0.000 2.448 409 V HA 0.414 4.533 4.120 -0.001 0.000 0.295 409 V C 1.188 177.254 176.094 -0.047 0.000 1.025 409 V CA -0.671 61.576 62.300 -0.088 0.000 0.859 409 V CB 1.867 33.732 31.823 0.071 0.000 0.988 409 V HN 0.374 nan 8.190 nan 0.000 0.431 410 R N 2.531 122.757 120.500 -0.456 0.000 2.476 410 R HA 0.472 4.811 4.340 -0.001 0.000 0.276 410 R C 0.584 176.069 176.300 -1.358 0.000 0.941 410 R CA 0.175 55.828 56.100 -0.745 0.000 1.088 410 R CB 1.499 31.361 30.300 -0.731 0.000 1.216 410 R HN 0.800 nan 8.270 nan 0.000 0.533 411 G N 0.188 108.272 108.800 -1.194 0.000 2.720 411 G HA2 0.401 4.360 3.960 -0.001 0.000 0.295 411 G HA3 0.401 4.360 3.960 -0.001 0.000 0.295 411 G C -2.299 172.487 174.900 -0.189 0.000 1.437 411 G CA -0.411 44.142 45.100 -0.911 0.000 0.886 411 G HN 0.067 nan 8.290 nan 0.000 0.509 412 Y N 0.715 120.825 120.300 -0.317 0.000 2.362 412 Y HA 0.696 5.246 4.550 -0.001 0.000 0.326 412 Y C -1.882 173.856 175.900 -0.270 0.000 1.083 412 Y CA -1.373 56.779 58.100 0.087 0.000 1.073 412 Y CB 1.530 40.290 38.460 0.499 0.000 1.211 412 Y HN 0.444 nan 8.280 nan 0.000 0.433 413 F N 4.328 124.081 119.950 -0.328 0.000 2.477 413 F HA 0.640 5.166 4.527 -0.001 0.000 0.335 413 F C 0.714 176.382 175.800 -0.220 0.000 1.130 413 F CA -0.960 56.908 58.000 -0.219 0.000 0.948 413 F CB 2.116 41.056 39.000 -0.100 0.000 1.154 413 F HN 0.687 nan 8.300 nan 0.000 0.439 414 G N 2.575 111.443 108.800 0.115 0.000 2.372 414 G HA2 0.151 4.111 3.960 -0.001 0.000 0.283 414 G HA3 0.151 4.111 3.960 -0.001 0.000 0.283 414 G C -1.595 173.674 174.900 0.614 0.000 1.177 414 G CA -0.397 44.957 45.100 0.424 0.000 0.842 414 G HN 0.715 nan 8.290 nan 0.000 0.503 415 W N 3.318 124.900 121.300 0.469 0.000 2.314 415 W HA 0.612 5.272 4.660 -0.001 0.000 0.310 415 W C -0.550 176.263 176.519 0.489 0.000 1.075 415 W CA -0.784 56.797 57.345 0.395 0.000 1.253 415 W CB 1.633 31.267 29.460 0.291 0.000 1.238 415 W HN 0.520 nan 8.180 nan 0.000 0.440 416 S N 4.017 119.718 115.700 0.002 0.000 2.697 416 S HA 0.311 4.781 4.470 -0.001 0.000 0.289 416 S C 0.324 174.804 174.600 -0.200 0.000 1.149 416 S CA -0.653 57.266 58.200 -0.468 0.000 0.850 416 S CB 1.394 63.764 63.200 -1.384 0.000 1.151 416 S HN 0.529 nan 8.310 nan 0.000 0.491 417 L N 1.881 122.976 121.223 -0.213 0.000 2.083 417 L HA 0.360 4.699 4.340 -0.001 0.000 0.209 417 L C -0.229 176.519 176.870 -0.202 0.000 1.083 417 L CA 1.899 56.566 54.840 -0.288 0.000 0.752 417 L CB -0.398 41.628 42.059 -0.054 0.000 0.899 417 L HN 0.618 nan 8.230 nan 0.000 0.433 418 L N -1.193 119.932 121.223 -0.163 0.000 2.376 418 L HA 0.409 4.749 4.340 -0.001 0.000 0.258 418 L C -0.705 176.130 176.870 -0.059 0.000 1.013 418 L CA -1.226 53.556 54.840 -0.096 0.000 0.822 418 L CB 1.288 43.303 42.059 -0.074 0.000 1.388 418 L HN -0.256 nan 8.230 nan 0.000 0.413 419 D N 1.568 121.957 120.400 -0.019 0.000 2.423 419 D HA 0.265 4.904 4.640 -0.001 0.000 0.238 419 D C -0.551 175.857 176.300 0.181 0.000 1.142 419 D CA 0.520 54.565 54.000 0.076 0.000 0.884 419 D CB 0.840 41.641 40.800 0.001 0.000 1.199 419 D HN 0.682 nan 8.370 nan 0.000 0.438 420 N N -0.734 118.123 118.700 0.262 0.000 3.364 420 N HA 0.224 4.964 4.740 -0.001 0.000 0.294 420 N C -1.351 174.242 175.510 0.137 0.000 1.562 420 N CA -0.880 52.338 53.050 0.280 0.000 0.862 420 N CB 0.175 38.716 38.487 0.089 0.000 1.691 420 N HN 0.182 nan 8.380 nan 0.000 0.572 421 F N 1.003 120.785 119.950 -0.279 0.000 2.487 421 F HA 0.277 4.804 4.527 -0.001 0.000 0.364 421 F C 0.631 176.015 175.800 -0.693 0.000 1.126 421 F CA -0.314 57.184 58.000 -0.836 0.000 1.135 421 F CB 0.345 38.834 39.000 -0.853 0.000 1.127 421 F HN 0.624 nan 8.300 nan 0.000 0.559 422 E N 7.296 126.951 120.200 -0.909 0.000 2.325 422 E HA 0.172 4.522 4.350 -0.001 0.000 0.295 422 E C -0.154 176.006 176.600 -0.733 0.000 1.461 422 E CA -0.104 55.917 56.400 -0.631 0.000 1.698 422 E CB -0.546 29.098 29.700 -0.093 0.000 1.496 422 E HN 0.701 nan 8.360 nan 0.000 0.474 423 W N 0.884 121.475 121.300 -1.182 0.000 2.164 423 W HA -0.474 4.185 4.660 -0.000 0.000 0.291 423 W C 1.846 178.086 176.519 -0.466 0.000 1.276 423 W CA 1.052 57.794 57.345 -1.005 0.000 1.209 423 W CB -1.649 27.325 29.460 -0.809 0.000 0.887 423 W HN 0.324 nan 8.180 nan 0.000 0.530 424 A N 0.127 123.199 122.820 0.420 0.000 2.125 424 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 424 A C 1.626 179.367 177.584 0.262 0.000 1.156 424 A CA 1.966 54.309 52.037 0.509 0.000 0.671 424 A CB -0.592 18.861 19.000 0.755 0.000 0.794 424 A HN 0.504 nan 8.150 nan 0.000 0.459 425 E N -0.816 119.466 120.200 0.136 0.000 2.442 425 E HA 0.243 4.592 4.350 -0.001 0.000 0.195 425 E C 1.393 177.966 176.600 -0.046 0.000 1.030 425 E CA 0.577 57.023 56.400 0.077 0.000 0.869 425 E CB -0.194 29.572 29.700 0.109 0.000 0.857 425 E HN 0.658 nan 8.360 nan 0.000 0.505 426 G N 1.224 109.870 108.800 -0.257 0.000 2.539 426 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.256 426 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.256 426 G C 0.250 174.891 174.900 -0.432 0.000 1.233 426 G CA 0.259 45.180 45.100 -0.297 0.000 0.936 426 G HN 0.283 nan 8.290 nan 0.000 0.571 427 Y N 1.545 121.837 120.300 -0.013 0.000 2.466 427 Y HA 0.226 4.775 4.550 -0.001 0.000 0.272 427 Y C 2.641 178.564 175.900 0.037 0.000 1.169 427 Y CA 1.106 59.182 58.100 -0.039 0.000 1.285 427 Y CB 0.162 38.478 38.460 -0.240 0.000 1.078 427 Y HN 0.468 nan 8.280 nan 0.000 0.523 428 K N -0.045 120.430 120.400 0.124 0.000 2.097 428 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 428 K C 0.296 176.931 176.600 0.059 0.000 1.049 428 K CA 0.791 57.136 56.287 0.097 0.000 0.933 428 K CB -0.117 32.425 32.500 0.071 0.000 0.717 428 K HN -0.047 nan 8.250 nan 0.000 0.442 429 V N 3.244 123.182 119.914 0.040 0.000 2.408 429 V HA 0.106 4.226 4.120 -0.001 0.000 0.267 429 V C 0.053 176.169 176.094 0.037 0.000 1.047 429 V CA -0.495 61.800 62.300 -0.008 0.000 0.937 429 V CB 0.950 32.795 31.823 0.037 0.000 0.999 429 V HN 0.184 nan 8.190 nan 0.000 0.472 430 R N 4.501 124.964 120.500 -0.061 0.000 2.215 430 R HA 0.370 4.709 4.340 -0.001 0.000 0.336 430 R C -0.345 175.899 176.300 -0.092 0.000 0.996 430 R CA -0.206 55.897 56.100 0.005 0.000 0.847 430 R CB 0.861 31.165 30.300 0.007 0.000 1.127 430 R HN 0.640 nan 8.270 nan 0.000 0.465 431 F N -0.117 119.885 119.950 0.087 0.000 2.704 431 F HA 0.227 4.753 4.527 -0.001 0.000 0.304 431 F C 1.696 177.563 175.800 0.112 0.000 1.094 431 F CA -0.199 57.885 58.000 0.140 0.000 1.275 431 F CB 0.690 39.890 39.000 0.333 0.000 1.073 431 F HN 0.576 nan 8.300 nan 0.000 0.586 432 G N 0.187 109.104 108.800 0.195 0.000 2.569 432 G HA2 0.343 4.303 3.960 -0.001 0.000 0.249 432 G HA3 0.343 4.303 3.960 -0.001 0.000 0.249 432 G C 0.869 175.838 174.900 0.115 0.000 1.216 432 G CA 0.052 45.207 45.100 0.092 0.000 0.845 432 G HN 0.116 nan 8.290 nan 0.000 0.568 433 V N -1.612 118.324 119.914 0.037 0.000 3.649 433 V HA 0.305 4.425 4.120 -0.001 0.000 0.275 433 V C 0.620 176.723 176.094 0.016 0.000 1.281 433 V CA 0.406 62.729 62.300 0.039 0.000 1.143 433 V CB -0.647 31.120 31.823 -0.093 0.000 0.892 433 V HN 0.431 nan 8.190 nan 0.000 0.441 434 T N 1.674 116.242 114.554 0.024 0.000 2.841 434 T HA 0.367 4.716 4.350 -0.001 0.000 0.285 434 T C -0.794 173.939 174.700 0.055 0.000 0.991 434 T CA -0.154 61.989 62.100 0.071 0.000 0.966 434 T CB 1.402 70.308 68.868 0.064 0.000 0.962 434 T HN 0.521 nan 8.240 nan 0.000 0.438 435 H N 2.845 121.905 119.070 -0.017 0.000 2.652 435 H HA 0.520 5.075 4.556 -0.001 0.000 0.349 435 H C -1.193 174.063 175.328 -0.121 0.000 1.099 435 H CA -0.090 55.924 56.048 -0.057 0.000 1.417 435 H CB 0.760 30.497 29.762 -0.042 0.000 1.457 435 H HN 0.309 nan 8.280 nan 0.000 0.568 436 V N 5.634 125.124 119.914 -0.707 0.000 2.588 436 V HA 0.061 4.181 4.120 -0.001 0.000 0.304 436 V C 0.017 175.591 176.094 -0.867 0.000 1.042 436 V CA -0.948 60.992 62.300 -0.600 0.000 0.877 436 V CB 1.760 33.220 31.823 -0.606 0.000 0.996 436 V HN 0.777 nan 8.190 nan 0.000 0.425 437 D N 3.262 123.436 120.400 -0.376 0.000 2.396 437 D HA 0.193 4.833 4.640 -0.001 0.000 0.225 437 D C 0.302 176.436 176.300 -0.277 0.000 1.121 437 D CA -0.230 53.641 54.000 -0.214 0.000 0.853 437 D CB 1.085 41.895 40.800 0.017 0.000 1.043 437 D HN 0.501 nan 8.370 nan 0.000 0.500 438 Y N 2.160 122.395 120.300 -0.109 0.000 2.569 438 Y HA -0.072 4.478 4.550 -0.001 0.000 0.293 438 Y C 2.020 177.852 175.900 -0.112 0.000 1.144 438 Y CA 0.685 58.693 58.100 -0.154 0.000 1.321 438 Y CB 0.063 38.371 38.460 -0.253 0.000 0.982 438 Y HN 0.517 nan 8.280 nan 0.000 0.558 439 E N -1.174 119.051 120.200 0.041 0.000 2.250 439 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 439 E C 1.751 178.351 176.600 0.000 0.000 0.986 439 E CA 1.474 57.886 56.400 0.020 0.000 0.849 439 E CB 0.055 29.767 29.700 0.020 0.000 0.797 439 E HN 0.502 nan 8.360 nan 0.000 0.482 440 T N -3.140 111.407 114.554 -0.013 0.000 2.975 440 T HA 0.045 4.395 4.350 -0.001 0.000 0.261 440 T C 0.787 175.467 174.700 -0.034 0.000 0.984 440 T CA -0.287 61.801 62.100 -0.021 0.000 0.911 440 T CB 0.648 69.504 68.868 -0.019 0.000 1.127 440 T HN -0.158 nan 8.240 nan 0.000 0.514 441 Q N 0.141 119.910 119.800 -0.052 0.000 2.416 441 Q HA -0.169 4.170 4.340 -0.001 0.000 0.235 441 Q C 0.041 175.993 176.000 -0.079 0.000 0.773 441 Q CA 1.007 56.768 55.803 -0.069 0.000 1.286 441 Q CB -1.723 26.992 28.738 -0.038 0.000 1.556 441 Q HN 0.785 nan 8.270 nan 0.000 0.650 442 K N 1.259 121.621 120.400 -0.064 0.000 2.401 442 K HA 0.234 4.554 4.320 -0.001 0.000 0.278 442 K C -0.178 176.397 176.600 -0.041 0.000 1.018 442 K CA -0.065 56.194 56.287 -0.047 0.000 0.981 442 K CB 0.533 33.017 32.500 -0.025 0.000 0.933 442 K HN -0.110 nan 8.250 nan 0.000 0.477 443 R N 1.868 122.342 120.500 -0.043 0.000 2.312 443 R HA 0.295 4.634 4.340 -0.001 0.000 0.311 443 R C -0.997 175.308 176.300 0.009 0.000 1.004 443 R CA -0.163 55.919 56.100 -0.029 0.000 0.902 443 R CB 1.923 32.183 30.300 -0.066 0.000 1.073 443 R HN 0.525 nan 8.270 nan 0.000 0.457 444 T N 5.629 120.220 114.554 0.062 0.000 2.906 444 T HA 0.349 4.698 4.350 -0.001 0.000 0.302 444 T C -2.594 172.162 174.700 0.093 0.000 1.002 444 T CA -1.561 60.572 62.100 0.055 0.000 0.988 444 T CB 1.790 70.665 68.868 0.012 0.000 0.972 444 T HN 0.264 nan 8.240 nan 0.000 0.447 445 P HA 0.141 nan 4.420 nan 0.000 0.265 445 P C -0.163 177.205 177.300 0.114 0.000 1.193 445 P CA -0.092 63.113 63.100 0.176 0.000 0.765 445 P CB 0.579 32.431 31.700 0.254 0.000 0.823 446 K N 2.262 122.723 120.400 0.102 0.000 2.090 446 K HA 0.256 4.576 4.320 -0.001 0.000 0.249 446 K C 1.254 177.903 176.600 0.083 0.000 0.995 446 K CA -0.706 55.634 56.287 0.088 0.000 0.914 446 K CB 0.901 33.462 32.500 0.103 0.000 1.057 446 K HN 0.256 nan 8.250 nan 0.000 0.462 447 K N 0.502 120.952 120.400 0.084 0.000 2.280 447 K HA -0.139 4.180 4.320 -0.001 0.000 0.202 447 K C 1.946 178.626 176.600 0.133 0.000 1.047 447 K CA 1.638 57.982 56.287 0.095 0.000 0.942 447 K CB -0.062 32.486 32.500 0.080 0.000 0.739 447 K HN 0.615 nan 8.250 nan 0.000 0.457 448 S N 0.875 116.663 115.700 0.146 0.000 2.419 448 S HA -0.113 4.356 4.470 -0.001 0.000 0.233 448 S C 2.225 176.935 174.600 0.184 0.000 1.016 448 S CA 0.893 59.225 58.200 0.221 0.000 0.974 448 S CB -0.193 63.183 63.200 0.293 0.000 0.786 448 S HN 0.302 nan 8.310 nan 0.000 0.492 449 A N 2.114 124.964 122.820 0.049 0.000 1.898 449 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 449 A C 2.278 179.824 177.584 -0.063 0.000 1.181 449 A CA 1.545 53.493 52.037 -0.149 0.000 0.620 449 A CB -0.715 18.015 19.000 -0.449 0.000 0.819 449 A HN 0.532 nan 8.150 nan 0.000 0.442 450 E N -0.634 119.588 120.200 0.038 0.000 2.077 450 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 450 E C 1.809 178.463 176.600 0.089 0.000 0.989 450 E CA 1.369 57.817 56.400 0.080 0.000 0.800 450 E CB -0.383 29.379 29.700 0.103 0.000 0.746 450 E HN 0.541 nan 8.360 nan 0.000 0.452 451 F N 1.483 121.448 119.950 0.025 0.000 2.069 451 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 451 F C 2.251 178.057 175.800 0.010 0.000 1.113 451 F CA 1.520 59.539 58.000 0.031 0.000 1.214 451 F CB -0.464 38.560 39.000 0.040 0.000 0.978 451 F HN -0.020 nan 8.300 nan 0.000 0.474 452 L N -0.612 120.548 121.223 -0.105 0.000 2.046 452 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 452 L C 2.557 179.203 176.870 -0.373 0.000 1.077 452 L CA 1.434 56.120 54.840 -0.256 0.000 0.747 452 L CB -0.926 41.119 42.059 -0.023 0.000 0.896 452 L HN 0.124 nan 8.230 nan 0.000 0.432 453 S N -0.517 115.094 115.700 -0.149 0.000 2.368 453 S HA -0.229 4.241 4.470 -0.001 0.000 0.225 453 S C 2.042 176.572 174.600 -0.117 0.000 1.030 453 S CA 1.467 59.652 58.200 -0.026 0.000 0.999 453 S CB -0.263 63.065 63.200 0.213 0.000 0.844 453 S HN 0.356 nan 8.310 nan 0.000 0.459 454 R N -0.612 119.800 120.500 -0.147 0.000 2.073 454 R HA -0.103 4.236 4.340 -0.001 0.000 0.229 454 R C 2.147 178.283 176.300 -0.275 0.000 1.120 454 R CA 1.281 57.281 56.100 -0.167 0.000 0.967 454 R CB -0.391 29.834 30.300 -0.124 0.000 0.862 454 R HN 0.499 nan 8.270 nan 0.000 0.436 455 W N 0.417 121.347 121.300 -0.617 0.000 2.335 455 W HA -0.184 4.475 4.660 -0.001 0.000 0.311 455 W C 1.511 177.704 176.519 -0.543 0.000 1.213 455 W CA 1.607 58.569 57.345 -0.639 0.000 1.274 455 W CB -0.355 28.428 29.460 -1.129 0.000 1.148 455 W HN 0.048 nan 8.180 nan 0.000 0.498 456 F N 0.737 120.466 119.950 -0.368 0.000 2.259 456 F HA -0.100 4.426 4.527 -0.001 0.000 0.298 456 F C 2.363 177.913 175.800 -0.415 0.000 1.088 456 F CA 1.848 59.534 58.000 -0.525 0.000 1.358 456 F CB -1.084 37.173 39.000 -1.238 0.000 1.040 456 F HN -0.213 nan 8.300 nan 0.000 0.505 457 K N 1.025 121.320 120.400 -0.175 0.000 2.057 457 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 457 K C 1.635 178.095 176.600 -0.233 0.000 1.049 457 K CA 1.825 58.049 56.287 -0.105 0.000 0.931 457 K CB -0.356 32.105 32.500 -0.065 0.000 0.714 457 K HN 0.298 nan 8.250 nan 0.000 0.440 458 E N -1.177 118.781 120.200 -0.404 0.000 2.371 458 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 458 E C 0.928 176.994 176.600 -0.890 0.000 1.012 458 E CA 0.521 56.560 56.400 -0.602 0.000 0.860 458 E CB 0.104 29.389 29.700 -0.693 0.000 0.811 458 E HN 0.452 nan 8.360 nan 0.000 0.502 459 H N -0.619 118.005 119.070 -0.743 0.000 2.592 459 H HA 0.283 4.838 4.556 -0.001 0.000 0.279 459 H C 0.074 175.090 175.328 -0.519 0.000 1.089 459 H CA 0.079 55.624 56.048 -0.838 0.000 1.150 459 H CB 0.895 29.632 29.762 -1.709 0.000 1.575 459 H HN 0.036 nan 8.280 nan 0.000 0.547 460 I N 2.043 122.472 120.570 -0.235 0.000 2.362 460 I HA 0.048 4.217 4.170 -0.001 0.000 0.289 460 I C 0.325 176.394 176.117 -0.081 0.000 0.994 460 I CA -0.882 60.368 61.300 -0.084 0.000 1.158 460 I CB 2.213 40.262 38.000 0.083 0.000 1.315 460 I HN -0.073 nan 8.210 nan 0.000 0.451 461 E N 5.015 125.177 120.200 -0.065 0.000 2.568 461 E HA -0.071 4.279 4.350 -0.001 0.000 0.262 461 E C -0.209 176.375 176.600 -0.028 0.000 0.961 461 E CA 0.655 57.021 56.400 -0.057 0.000 0.945 461 E CB 0.508 30.185 29.700 -0.037 0.000 0.924 461 E HN 0.433 nan 8.360 nan 0.000 0.467 462 E N 0.000 120.176 120.200 -0.040 0.000 2.725 462 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 462 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 462 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 462 E HN 0.000 nan 8.360 nan 0.000 0.440