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_A 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 0.000 177.534 177.584 -0.084 0.000 1.274 4 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 4 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 5 K N 1.359 121.691 120.400 -0.113 0.000 2.426 5 K HA 0.688 4.942 4.320 -0.111 0.000 0.251 5 K C -0.921 175.593 176.600 -0.143 0.000 0.941 5 K CA -0.717 55.477 56.287 -0.154 0.000 0.808 5 K CB 2.367 34.765 32.500 -0.171 0.000 1.265 5 K HN 0.613 nan 8.250 nan 0.000 0.432 6 L N 3.381 124.491 121.223 -0.188 0.000 2.453 6 L HA 0.278 4.552 4.340 -0.111 0.000 0.261 6 L C -1.831 175.003 176.870 -0.060 0.000 1.179 6 L CA -1.743 52.986 54.840 -0.184 0.000 0.813 6 L CB 0.184 41.985 42.059 -0.429 0.000 1.110 6 L HN 0.398 nan 8.230 nan 0.000 0.466 7 P HA -0.039 nan 4.420 nan 0.000 0.269 7 P C -0.115 177.245 177.300 0.101 0.000 1.215 7 P CA -0.281 62.850 63.100 0.050 0.000 0.780 7 P CB 0.724 32.462 31.700 0.063 0.000 0.898 8 K N 1.793 122.236 120.400 0.071 0.000 2.160 8 K HA -0.159 4.095 4.320 -0.111 0.000 0.206 8 K C 1.800 178.472 176.600 0.120 0.000 1.047 8 K CA 2.073 58.410 56.287 0.083 0.000 0.930 8 K CB -0.346 32.186 32.500 0.053 0.000 0.720 8 K HN 0.514 nan 8.250 nan 0.000 0.450 9 S N -0.187 115.585 115.700 0.120 0.000 2.515 9 S HA -0.087 4.317 4.470 -0.111 0.000 0.231 9 S C 0.649 175.332 174.600 0.139 0.000 0.987 9 S CA -0.297 57.972 58.200 0.117 0.000 0.936 9 S CB -0.512 62.745 63.200 0.095 0.000 0.766 9 S HN 0.292 nan 8.310 nan 0.000 0.528 10 F N 3.802 123.778 119.950 0.043 0.000 2.607 10 F HA 0.340 4.802 4.527 -0.110 0.000 0.374 10 F C 0.177 176.005 175.800 0.046 0.000 1.104 10 F CA -0.387 57.635 58.000 0.038 0.000 1.296 10 F CB 0.788 39.820 39.000 0.053 0.000 1.085 10 F HN 0.127 nan 8.300 nan 0.000 0.584 11 V N 6.039 125.669 119.914 -0.472 0.000 2.581 11 V HA 0.616 4.669 4.120 -0.111 0.000 0.303 11 V C -1.028 174.747 176.094 -0.531 0.000 1.041 11 V CA -0.774 61.335 62.300 -0.318 0.000 0.907 11 V CB 1.494 33.168 31.823 -0.248 0.000 0.994 11 V HN 0.922 nan 8.190 nan 0.000 0.442 12 W N 3.156 124.079 121.300 -0.628 0.000 3.031 12 W HA 0.947 5.540 4.660 -0.111 0.000 0.337 12 W C -0.333 175.713 176.519 -0.788 0.000 1.187 12 W CA -0.494 56.309 57.345 -0.903 0.000 1.166 12 W CB 1.322 29.968 29.460 -1.357 0.000 1.437 12 W HN 1.194 nan 8.180 nan 0.000 0.551 13 G N 0.922 109.107 108.800 -1.024 0.000 2.392 13 G HA2 0.437 4.331 3.960 -0.111 0.000 0.260 13 G HA3 0.437 4.331 3.960 -0.111 0.000 0.260 13 G C -2.692 171.830 174.900 -0.629 0.000 1.226 13 G CA -0.847 43.656 45.100 -0.995 0.000 0.913 13 G HN 0.549 nan 8.290 nan 0.000 0.483 14 Y N -0.230 120.185 120.300 0.191 0.000 2.633 14 Y HA 0.809 5.292 4.550 -0.111 0.000 0.339 14 Y C 0.529 176.677 175.900 0.414 0.000 1.045 14 Y CA -0.144 58.140 58.100 0.306 0.000 1.098 14 Y CB 2.385 40.972 38.460 0.213 0.000 1.296 14 Y HN 0.915 nan 8.280 nan 0.000 0.494 15 A N 0.584 123.650 122.820 0.411 0.000 2.413 15 A HA 0.908 5.161 4.320 -0.111 0.000 0.307 15 A C -0.668 176.841 177.584 -0.125 0.000 1.087 15 A CA -0.328 51.828 52.037 0.198 0.000 0.750 15 A CB 1.319 20.521 19.000 0.338 0.000 1.296 15 A HN 0.779 nan 8.150 nan 0.000 0.423 16 T N -2.051 112.455 114.554 -0.079 0.000 2.787 16 T HA 0.863 5.146 4.350 -0.111 0.000 0.297 16 T C -0.541 174.207 174.700 0.080 0.000 1.221 16 T CA -0.147 61.816 62.100 -0.228 0.000 1.006 16 T CB 1.500 70.358 68.868 -0.018 0.000 1.328 16 T HN 2.149 nan 8.240 nan 0.000 0.509 17 A N -0.062 122.783 122.820 0.042 0.000 2.414 17 A HA 0.896 5.150 4.320 -0.111 0.000 0.306 17 A C 1.254 178.812 177.584 -0.045 0.000 1.054 17 A CA -0.393 51.522 52.037 -0.203 0.000 0.724 17 A CB 1.144 19.668 19.000 -0.794 0.000 1.267 17 A HN 1.589 nan 8.150 nan 0.000 0.418 18 A N 1.008 123.864 122.820 0.059 0.000 1.869 18 A HA -0.192 4.061 4.320 -0.111 0.000 0.218 18 A C 1.851 179.511 177.584 0.126 0.000 1.203 18 A CA 2.431 54.575 52.037 0.179 0.000 0.638 18 A CB -1.140 18.031 19.000 0.286 0.000 0.831 18 A HN 1.389 nan 8.150 nan 0.000 0.450 19 Y N 0.650 120.951 120.300 0.002 0.000 2.333 19 Y HA -0.167 4.317 4.550 -0.111 0.000 0.290 19 Y C 2.486 178.261 175.900 -0.208 0.000 1.144 19 Y CA 2.003 60.066 58.100 -0.063 0.000 1.228 19 Y CB -0.271 38.188 38.460 -0.000 0.000 0.985 19 Y HN 0.485 nan 8.280 nan 0.000 0.542 20 Q N -0.545 119.069 119.800 -0.309 0.000 2.297 20 Q HA -0.037 4.236 4.340 -0.111 0.000 0.204 20 Q C 1.782 177.693 176.000 -0.149 0.000 0.962 20 Q CA 1.664 57.262 55.803 -0.342 0.000 0.879 20 Q CB 0.087 28.598 28.738 -0.379 0.000 0.947 20 Q HN 0.771 nan 8.270 nan 0.000 0.462 21 I N -4.833 115.681 120.570 -0.094 0.000 4.607 21 I HA 0.147 4.250 4.170 -0.111 0.000 0.324 21 I C 1.423 177.548 176.117 0.013 0.000 1.279 21 I CA -0.088 61.208 61.300 -0.007 0.000 1.286 21 I CB 0.179 38.197 38.000 0.029 0.000 1.265 21 I HN -0.132 nan 8.210 nan 0.000 0.446 22 E N 2.686 122.896 120.200 0.017 0.000 2.051 22 E HA 0.132 4.415 4.350 -0.111 0.000 0.192 22 E C 1.534 178.152 176.600 0.029 0.000 0.991 22 E CA 1.147 57.599 56.400 0.085 0.000 0.799 22 E CB -0.291 29.503 29.700 0.158 0.000 0.748 22 E HN 0.664 nan 8.360 nan 0.000 0.449 23 G N 0.657 109.400 108.800 -0.095 0.000 2.562 23 G HA2 -0.344 3.549 3.960 -0.111 0.000 0.250 23 G HA3 -0.344 3.549 3.960 -0.111 0.000 0.250 23 G C 0.122 174.955 174.900 -0.112 0.000 1.269 23 G CA -0.098 44.935 45.100 -0.111 0.000 0.919 23 G HN 0.291 nan 8.290 nan 0.000 0.574 24 S N 0.802 116.437 115.700 -0.108 0.000 3.378 24 S HA -0.162 4.242 4.470 -0.111 0.000 0.365 24 S C -0.342 174.116 174.600 -0.237 0.000 0.951 24 S CA 1.426 59.514 58.200 -0.186 0.000 1.274 24 S CB -0.635 62.389 63.200 -0.293 0.000 0.915 24 S HN 0.958 nan 8.310 nan 0.000 0.513 25 P HA -0.101 nan 4.420 nan 0.000 0.221 25 P C 0.589 177.849 177.300 -0.066 0.000 1.145 25 P CA 1.815 64.882 63.100 -0.054 0.000 0.795 25 P CB -0.030 31.680 31.700 0.015 0.000 0.775 26 D N -2.389 117.956 120.400 -0.092 0.000 2.563 26 D HA 0.091 4.665 4.640 -0.111 0.000 0.237 26 D C 0.385 176.623 176.300 -0.104 0.000 1.282 26 D CA -0.473 53.482 54.000 -0.075 0.000 0.816 26 D CB -0.442 40.335 40.800 -0.039 0.000 1.066 26 D HN 0.048 nan 8.370 nan 0.000 0.501 27 K N 0.930 121.219 120.400 -0.185 0.000 2.237 27 K HA 0.124 4.378 4.320 -0.111 0.000 0.270 27 K C -0.274 176.215 176.600 -0.185 0.000 1.015 27 K CA -0.221 55.955 56.287 -0.185 0.000 0.949 27 K CB 0.361 32.708 32.500 -0.254 0.000 0.976 27 K HN -0.209 nan 8.250 nan 0.000 0.472 28 D N 2.491 122.850 120.400 -0.068 0.000 2.686 28 D HA -0.196 4.377 4.640 -0.111 0.000 0.235 28 D C 0.610 176.907 176.300 -0.006 0.000 1.160 28 D CA 1.629 55.625 54.000 -0.006 0.000 0.645 28 D CB -1.420 39.417 40.800 0.062 0.000 1.039 28 D HN 0.992 nan 8.370 nan 0.000 0.423 29 G N -0.103 108.690 108.800 -0.012 0.000 2.184 29 G HA2 -0.412 3.481 3.960 -0.111 0.000 0.264 29 G HA3 -0.412 3.481 3.960 -0.111 0.000 0.264 29 G C 0.426 175.328 174.900 0.004 0.000 0.975 29 G CA 0.510 45.613 45.100 0.006 0.000 0.642 29 G HN 0.674 nan 8.290 nan 0.000 0.536 30 R N 1.078 121.560 120.500 -0.030 0.000 2.537 30 R HA 0.444 4.717 4.340 -0.111 0.000 0.280 30 R C 0.122 176.419 176.300 -0.006 0.000 1.058 30 R CA 0.213 56.305 56.100 -0.012 0.000 1.057 30 R CB 0.274 30.536 30.300 -0.063 0.000 0.973 30 R HN 0.499 nan 8.270 nan 0.000 0.438 31 E N 4.167 124.374 120.200 0.012 0.000 2.249 31 E HA 0.345 4.628 4.350 -0.111 0.000 0.263 31 E C -2.400 174.204 176.600 0.006 0.000 0.950 31 E CA -2.366 54.033 56.400 -0.001 0.000 0.827 31 E CB 1.626 31.318 29.700 -0.012 0.000 1.220 31 E HN 0.497 nan 8.360 nan 0.000 0.411 32 P HA -0.080 nan 4.420 nan 0.000 0.266 32 P C -0.820 176.472 177.300 -0.012 0.000 1.193 32 P CA 0.259 63.364 63.100 0.008 0.000 0.770 32 P CB 0.570 32.268 31.700 -0.003 0.000 0.836 33 S N 1.850 117.557 115.700 0.011 0.000 2.704 33 S HA 0.377 4.780 4.470 -0.111 0.000 0.305 33 S C 1.376 175.962 174.600 -0.024 0.000 1.107 33 S CA -0.762 57.438 58.200 0.000 0.000 0.993 33 S CB 0.533 63.774 63.200 0.069 0.000 1.110 33 S HN 0.480 nan 8.310 nan 0.000 0.534 34 I N -2.708 117.837 120.570 -0.042 0.000 2.567 34 I HA 0.015 4.118 4.170 -0.111 0.000 0.257 34 I C 1.595 177.614 176.117 -0.163 0.000 1.184 34 I CA 0.976 62.205 61.300 -0.118 0.000 1.451 34 I CB -0.395 37.496 38.000 -0.183 0.000 1.089 34 I HN 0.638 nan 8.210 nan 0.000 0.441 35 W N 2.255 123.459 121.300 -0.160 0.000 2.476 35 W HA -0.047 4.546 4.660 -0.113 0.000 0.281 35 W C 1.973 178.362 176.519 -0.216 0.000 1.230 35 W CA 1.321 58.532 57.345 -0.224 0.000 1.287 35 W CB -0.164 28.978 29.460 -0.529 0.000 1.108 35 W HN 0.179 nan 8.180 nan 0.000 0.567 36 D N -1.071 119.311 120.400 -0.031 0.000 2.117 36 D HA -0.179 4.394 4.640 -0.111 0.000 0.197 36 D C 2.093 178.456 176.300 0.105 0.000 0.987 36 D CA 2.170 56.234 54.000 0.107 0.000 0.829 36 D CB -0.456 40.407 40.800 0.105 0.000 0.961 36 D HN -0.048 nan 8.370 nan 0.000 0.460 37 T N 0.026 114.612 114.554 0.054 0.000 2.708 37 T HA -0.155 4.129 4.350 -0.111 0.000 0.266 37 T C 1.607 176.349 174.700 0.069 0.000 1.037 37 T CA 0.601 62.725 62.100 0.040 0.000 1.146 37 T CB -0.486 68.384 68.868 0.003 0.000 0.865 37 T HN 0.087 nan 8.240 nan 0.000 0.435 38 F N 1.566 121.439 119.950 -0.128 0.000 2.126 38 F HA -0.159 4.302 4.527 -0.109 0.000 0.299 38 F C 2.304 178.102 175.800 -0.003 0.000 1.096 38 F CA 0.426 58.327 58.000 -0.165 0.000 1.255 38 F CB -0.667 38.049 39.000 -0.473 0.000 0.997 38 F HN 0.168 nan 8.300 nan 0.000 0.479 39 C N 0.334 119.748 119.300 0.191 0.000 2.466 39 C HA -0.072 4.322 4.460 -0.111 0.000 0.283 39 C C 2.235 177.264 174.990 0.064 0.000 1.472 39 C CA 0.609 59.739 59.018 0.186 0.000 1.765 39 C CB -1.570 26.368 27.740 0.330 0.000 1.724 39 C HN 0.352 nan 8.230 nan 0.000 0.560 40 K N 0.779 121.191 120.400 0.019 0.000 2.374 40 K HA 0.231 4.484 4.320 -0.111 0.000 0.196 40 K C 0.613 177.186 176.600 -0.046 0.000 1.023 40 K CA -0.046 56.242 56.287 0.001 0.000 1.103 40 K CB 0.293 32.800 32.500 0.012 0.000 0.848 40 K HN 0.347 nan 8.250 nan 0.000 0.528 41 A N 3.727 126.477 122.820 -0.117 0.000 2.276 41 A HA 0.287 4.540 4.320 -0.111 0.000 0.300 41 A C -2.296 175.199 177.584 -0.148 0.000 1.235 41 A CA -1.587 50.358 52.037 -0.154 0.000 0.867 41 A CB -0.052 18.794 19.000 -0.258 0.000 1.137 41 A HN -0.027 nan 8.150 nan 0.000 0.527 42 P HA 0.156 nan 4.420 nan 0.000 0.266 42 P C 0.952 178.209 177.300 -0.072 0.000 1.195 42 P CA 1.448 64.513 63.100 -0.060 0.000 0.768 42 P CB 0.875 32.554 31.700 -0.036 0.000 0.838 43 G N 2.737 111.512 108.800 -0.042 0.000 2.212 43 G HA2 -0.272 3.622 3.960 -0.111 0.000 0.266 43 G HA3 -0.272 3.622 3.960 -0.111 0.000 0.266 43 G C 1.169 176.042 174.900 -0.044 0.000 0.978 43 G CA 0.261 45.344 45.100 -0.028 0.000 0.632 43 G HN 0.502 nan 8.290 nan 0.000 0.537 44 K N -0.319 120.001 120.400 -0.134 0.000 2.167 44 K HA 0.221 4.474 4.320 -0.111 0.000 0.203 44 K C 1.151 177.757 176.600 0.010 0.000 1.052 44 K CA 0.726 56.881 56.287 -0.220 0.000 0.956 44 K CB 0.166 32.171 32.500 -0.826 0.000 0.735 44 K HN 0.460 nan 8.250 nan 0.000 0.451 45 I N 0.747 121.358 120.570 0.068 0.000 2.362 45 I HA 0.179 4.282 4.170 -0.111 0.000 0.289 45 I C 1.384 177.588 176.117 0.145 0.000 0.994 45 I CA -0.758 60.661 61.300 0.197 0.000 1.158 45 I CB 0.841 39.018 38.000 0.295 0.000 1.315 45 I HN -0.094 nan 8.210 nan 0.000 0.451 46 A N 5.813 128.721 122.820 0.146 0.000 1.896 46 A HA -0.233 4.020 4.320 -0.111 0.000 0.220 46 A C 1.339 178.984 177.584 0.102 0.000 1.206 46 A CA 2.468 54.574 52.037 0.114 0.000 0.647 46 A CB -0.553 18.515 19.000 0.113 0.000 0.828 46 A HN 0.810 nan 8.150 nan 0.000 0.455 47 D N -2.395 118.075 120.400 0.117 0.000 2.358 47 D HA 0.331 4.904 4.640 -0.111 0.000 0.224 47 D C 1.026 177.402 176.300 0.126 0.000 1.123 47 D CA 0.619 54.689 54.000 0.117 0.000 0.833 47 D CB -0.847 40.032 40.800 0.133 0.000 0.946 47 D HN 0.921 nan 8.370 nan 0.000 0.505 48 G N 0.554 109.430 108.800 0.127 0.000 2.203 48 G HA2 -0.308 3.586 3.960 -0.111 0.000 0.263 48 G HA3 -0.308 3.586 3.960 -0.111 0.000 0.263 48 G C 0.471 175.460 174.900 0.148 0.000 1.012 48 G CA 0.818 45.987 45.100 0.115 0.000 0.749 48 G HN 0.777 nan 8.290 nan 0.000 0.512 49 S N -1.079 114.757 115.700 0.227 0.000 2.694 49 S HA 0.904 5.307 4.470 -0.111 0.000 0.278 49 S C 0.321 175.086 174.600 0.275 0.000 1.152 49 S CA 0.629 58.996 58.200 0.279 0.000 1.010 49 S CB 2.265 65.742 63.200 0.462 0.000 1.104 49 S HN 2.012 nan 8.310 nan 0.000 0.547 50 S N -1.856 113.918 115.700 0.123 0.000 2.688 50 S HA 0.654 5.058 4.470 -0.111 0.000 0.275 50 S C 0.292 174.493 174.600 -0.665 0.000 1.175 50 S CA -0.464 57.624 58.200 -0.187 0.000 0.818 50 S CB 0.715 63.919 63.200 0.006 0.000 1.157 50 S HN 1.337 nan 8.310 nan 0.000 0.482 51 G N -0.092 108.175 108.800 -0.888 0.000 3.383 51 G HA2 0.192 4.086 3.960 -0.111 0.000 0.251 51 G HA3 0.192 4.086 3.960 -0.111 0.000 0.251 51 G C 0.205 174.764 174.900 -0.568 0.000 1.203 51 G CA -0.110 44.286 45.100 -1.174 0.000 0.852 51 G HN 0.655 nan 8.290 nan 0.000 0.531 52 D N 0.162 120.405 120.400 -0.263 0.000 2.182 52 D HA -0.100 4.473 4.640 -0.111 0.000 0.201 52 D C 2.277 178.496 176.300 -0.136 0.000 0.986 52 D CA 0.971 54.891 54.000 -0.135 0.000 0.847 52 D CB 0.462 41.222 40.800 -0.066 0.000 0.942 52 D HN 0.309 nan 8.370 nan 0.000 0.467 53 V N -0.718 119.106 119.914 -0.150 0.000 3.029 53 V HA 0.365 4.418 4.120 -0.111 0.000 0.230 53 V C 1.218 177.251 176.094 -0.101 0.000 1.254 53 V CA 0.583 62.816 62.300 -0.113 0.000 1.276 53 V CB -0.068 31.689 31.823 -0.111 0.000 1.080 53 V HN 0.286 nan 8.190 nan 0.000 0.495 54 A N 1.471 124.225 122.820 -0.110 0.000 5.483 54 A HA -0.389 3.865 4.320 -0.111 0.000 0.309 54 A C 1.484 179.121 177.584 0.089 0.000 1.898 54 A CA 2.493 54.547 52.037 0.029 0.000 0.716 54 A CB -2.164 16.821 19.000 -0.025 0.000 1.309 54 A HN 1.243 nan 8.150 nan 0.000 0.380 55 T N -2.386 112.247 114.554 0.132 0.000 3.163 55 T HA 0.418 4.702 4.350 -0.111 0.000 0.252 55 T C 0.388 175.117 174.700 0.048 0.000 1.056 55 T CA 1.457 63.627 62.100 0.116 0.000 0.947 55 T CB 0.044 68.963 68.868 0.086 0.000 1.016 55 T HN 1.851 nan 8.240 nan 0.000 0.554 56 D N 0.641 121.064 120.400 0.038 0.000 2.811 56 D HA -0.186 4.388 4.640 -0.111 0.000 0.231 56 D C 0.903 177.246 176.300 0.072 0.000 1.157 56 D CA 0.816 54.841 54.000 0.042 0.000 0.716 56 D CB -1.617 39.196 40.800 0.021 0.000 1.077 56 D HN 0.450 nan 8.370 nan 0.000 0.428 57 S N -1.349 114.403 115.700 0.086 0.000 2.515 57 S HA -0.098 4.306 4.470 -0.111 0.000 0.231 57 S C 1.310 176.032 174.600 0.203 0.000 0.987 57 S CA 0.586 58.852 58.200 0.111 0.000 0.936 57 S CB -0.182 63.078 63.200 0.099 0.000 0.766 57 S HN 0.617 nan 8.310 nan 0.000 0.528 58 Y N 2.917 123.270 120.300 0.089 0.000 2.220 58 Y HA -0.068 4.415 4.550 -0.111 0.000 0.291 58 Y C 1.956 177.998 175.900 0.236 0.000 1.129 58 Y CA 1.389 59.537 58.100 0.080 0.000 1.161 58 Y CB -0.164 38.230 38.460 -0.111 0.000 0.997 58 Y HN 0.198 nan 8.280 nan 0.000 0.522 59 N N 0.310 119.173 118.700 0.272 0.000 2.250 59 N HA -0.041 4.633 4.740 -0.111 0.000 0.181 59 N C 0.847 176.403 175.510 0.078 0.000 1.017 59 N CA 1.072 54.240 53.050 0.198 0.000 0.866 59 N CB -0.207 38.366 38.487 0.142 0.000 0.985 59 N HN 0.370 nan 8.380 nan 0.000 0.429 60 R N 1.346 121.863 120.500 0.029 0.000 2.721 60 R HA 0.099 4.373 4.340 -0.111 0.000 0.296 60 R C 1.412 177.620 176.300 -0.154 0.000 1.174 60 R CA -0.330 55.701 56.100 -0.115 0.000 1.129 60 R CB -0.305 29.944 30.300 -0.085 0.000 1.316 60 R HN 0.436 nan 8.270 nan 0.000 0.571 61 W N 0.767 122.005 121.300 -0.105 0.000 2.342 61 W HA -0.172 4.423 4.660 -0.110 0.000 0.297 61 W C 0.880 177.292 176.519 -0.178 0.000 1.213 61 W CA 0.632 57.887 57.345 -0.150 0.000 1.251 61 W CB -0.585 28.748 29.460 -0.212 0.000 1.136 61 W HN 0.065 nan 8.180 nan 0.000 0.526 62 R N 0.851 120.565 120.500 -1.309 0.000 2.073 62 R HA -0.172 4.101 4.340 -0.111 0.000 0.234 62 R C 2.411 178.388 176.300 -0.539 0.000 1.134 62 R CA 2.059 57.460 56.100 -1.165 0.000 0.952 62 R CB -0.705 28.836 30.300 -1.267 0.000 0.850 62 R HN 0.263 nan 8.270 nan 0.000 0.433 63 E N 0.632 120.568 120.200 -0.440 0.000 2.085 63 E HA -0.219 4.064 4.350 -0.111 0.000 0.194 63 E C 1.198 177.637 176.600 -0.268 0.000 0.994 63 E CA 1.592 57.813 56.400 -0.299 0.000 0.801 63 E CB 0.077 29.633 29.700 -0.240 0.000 0.743 63 E HN 0.240 nan 8.360 nan 0.000 0.453 64 D N -0.143 120.112 120.400 -0.242 0.000 2.117 64 D HA -0.135 4.439 4.640 -0.111 0.000 0.197 64 D C 2.025 178.141 176.300 -0.308 0.000 0.987 64 D CA 0.807 54.659 54.000 -0.247 0.000 0.829 64 D CB -0.177 40.515 40.800 -0.180 0.000 0.961 64 D HN 0.095 nan 8.370 nan 0.000 0.460 65 V N 0.949 120.707 119.914 -0.259 0.000 2.343 65 V HA -0.247 3.806 4.120 -0.111 0.000 0.247 65 V C 2.412 178.367 176.094 -0.232 0.000 1.051 65 V CA 1.569 63.727 62.300 -0.236 0.000 1.036 65 V CB -0.507 31.247 31.823 -0.114 0.000 0.654 65 V HN 0.230 nan 8.190 nan 0.000 0.451 66 Q N -0.690 118.968 119.800 -0.237 0.000 2.124 66 Q HA -0.219 4.055 4.340 -0.111 0.000 0.202 66 Q C 2.259 178.101 176.000 -0.262 0.000 0.977 66 Q CA 1.589 57.262 55.803 -0.216 0.000 0.850 66 Q CB -0.318 28.294 28.738 -0.210 0.000 0.901 66 Q HN 0.523 nan 8.270 nan 0.000 0.429 67 L N 0.666 121.689 121.223 -0.334 0.000 2.017 67 L HA -0.156 4.118 4.340 -0.111 0.000 0.208 67 L C 1.957 178.466 176.870 -0.600 0.000 1.073 67 L CA 1.559 56.095 54.840 -0.507 0.000 0.745 67 L CB -0.409 41.357 42.059 -0.488 0.000 0.894 67 L HN 0.172 nan 8.230 nan 0.000 0.432 68 L N -0.507 120.480 121.223 -0.394 0.000 2.042 68 L HA -0.239 4.035 4.340 -0.111 0.000 0.210 68 L C 2.618 179.408 176.870 -0.132 0.000 1.076 68 L CA 1.634 56.335 54.840 -0.231 0.000 0.749 68 L CB -0.612 41.274 42.059 -0.289 0.000 0.893 68 L HN 0.260 nan 8.230 nan 0.000 0.432 69 K N 0.476 120.785 120.400 -0.152 0.000 2.057 69 K HA -0.172 4.081 4.320 -0.111 0.000 0.207 69 K C 2.272 178.850 176.600 -0.037 0.000 1.049 69 K CA 1.859 58.098 56.287 -0.080 0.000 0.931 69 K CB -0.414 32.035 32.500 -0.086 0.000 0.714 69 K HN 0.333 nan 8.250 nan 0.000 0.440 70 S N -0.851 114.787 115.700 -0.104 0.000 2.442 70 S HA -0.138 4.266 4.470 -0.111 0.000 0.236 70 S C 1.614 176.303 174.600 0.147 0.000 1.007 70 S CA 0.715 58.889 58.200 -0.043 0.000 0.965 70 S CB -0.547 62.565 63.200 -0.147 0.000 0.773 70 S HN 0.310 nan 8.310 nan 0.000 0.504 71 Y N 1.880 122.224 120.300 0.075 0.000 2.511 71 Y HA 0.358 4.842 4.550 -0.111 0.000 0.279 71 Y C 2.103 178.166 175.900 0.271 0.000 1.157 71 Y CA -0.835 57.381 58.100 0.193 0.000 1.300 71 Y CB -0.876 37.735 38.460 0.252 0.000 1.052 71 Y HN 0.440 nan 8.280 nan 0.000 0.529 72 G N 0.619 109.596 108.800 0.294 0.000 2.160 72 G HA2 -0.258 3.635 3.960 -0.111 0.000 0.251 72 G HA3 -0.258 3.635 3.960 -0.111 0.000 0.251 72 G C 0.335 175.334 174.900 0.164 0.000 1.008 72 G CA 0.232 45.484 45.100 0.254 0.000 0.724 72 G HN 0.424 nan 8.290 nan 0.000 0.514 73 V N -2.732 117.071 119.914 -0.185 0.000 3.096 73 V HA 0.540 4.594 4.120 -0.111 0.000 0.306 73 V C 1.339 177.120 176.094 -0.522 0.000 1.088 73 V CA 0.896 62.658 62.300 -0.897 0.000 1.129 73 V CB 1.105 32.459 31.823 -0.782 0.000 1.014 73 V HN 0.263 nan 8.190 nan 0.000 0.486 74 K N 2.357 122.340 120.400 -0.694 0.000 2.334 74 K HA 0.581 4.834 4.320 -0.111 0.000 0.195 74 K C 0.463 176.949 176.600 -0.189 0.000 1.045 74 K CA 0.856 56.976 56.287 -0.278 0.000 1.004 74 K CB 0.860 33.265 32.500 -0.159 0.000 0.837 74 K HN 0.977 nan 8.250 nan 0.000 0.510 75 A N 0.444 123.095 122.820 -0.282 0.000 2.594 75 A HA 0.577 4.831 4.320 -0.111 0.000 0.291 75 A C -2.163 175.536 177.584 0.191 0.000 1.105 75 A CA -0.594 51.450 52.037 0.012 0.000 0.694 75 A CB 1.166 20.187 19.000 0.035 0.000 1.291 75 A HN 0.116 nan 8.150 nan 0.000 0.410 76 Y N 0.654 121.097 120.300 0.237 0.000 2.396 76 Y HA 0.629 5.113 4.550 -0.109 0.000 0.332 76 Y C -0.433 175.634 175.900 0.279 0.000 1.034 76 Y CA -0.757 57.502 58.100 0.266 0.000 1.057 76 Y CB 1.457 40.033 38.460 0.194 0.000 1.220 76 Y HN 0.825 nan 8.280 nan 0.000 0.440 77 R N 7.198 127.560 120.500 -0.229 0.000 2.294 77 R HA 0.630 4.903 4.340 -0.111 0.000 0.319 77 R C -1.708 174.250 176.300 -0.569 0.000 0.984 77 R CA -0.350 55.452 56.100 -0.496 0.000 0.861 77 R CB 0.524 30.390 30.300 -0.723 0.000 1.104 77 R HN 0.619 nan 8.270 nan 0.000 0.451 78 F N 0.562 120.154 119.950 -0.596 0.000 2.664 78 F HA 0.631 5.094 4.527 -0.108 0.000 0.317 78 F C -1.098 174.577 175.800 -0.209 0.000 1.108 78 F CA -1.094 56.640 58.000 -0.443 0.000 0.957 78 F CB 1.381 40.064 39.000 -0.527 0.000 1.365 78 F HN 0.435 nan 8.300 nan 0.000 0.475 79 S N 1.179 116.895 115.700 0.027 0.000 2.648 79 S HA 0.810 5.214 4.470 -0.111 0.000 0.305 79 S C -1.227 173.384 174.600 0.019 0.000 1.094 79 S CA -0.869 57.307 58.200 -0.040 0.000 0.983 79 S CB 1.637 64.887 63.200 0.083 0.000 1.101 79 S HN 0.819 nan 8.310 nan 0.000 0.514 80 L N 2.179 123.348 121.223 -0.090 0.000 2.295 80 L HA 0.494 4.767 4.340 -0.111 0.000 0.285 80 L C 0.468 177.429 176.870 0.151 0.000 1.035 80 L CA -0.686 54.003 54.840 -0.251 0.000 0.806 80 L CB 1.757 43.652 42.059 -0.274 0.000 1.214 80 L HN 0.829 nan 8.230 nan 0.000 0.426 81 S N 2.661 118.547 115.700 0.311 0.000 2.405 81 S HA -0.003 4.400 4.470 -0.111 0.000 0.291 81 S C 0.849 175.718 174.600 0.448 0.000 1.137 81 S CA -0.483 57.963 58.200 0.410 0.000 1.061 81 S CB 0.116 63.577 63.200 0.435 0.000 1.001 81 S HN 0.682 nan 8.310 nan 0.000 0.507 82 W N 4.819 126.209 121.300 0.150 0.000 2.305 82 W HA -0.198 4.396 4.660 -0.110 0.000 0.308 82 W C 2.077 178.587 176.519 -0.016 0.000 1.226 82 W CA 2.096 59.369 57.345 -0.120 0.000 1.253 82 W CB -1.217 28.046 29.460 -0.329 0.000 1.146 82 W HN 0.847 nan 8.180 nan 0.000 0.507 83 S N -0.142 115.722 115.700 0.274 0.000 2.660 83 S HA 0.037 4.440 4.470 -0.111 0.000 0.228 83 S C 1.655 176.364 174.600 0.180 0.000 0.966 83 S CA 0.453 58.737 58.200 0.140 0.000 0.940 83 S CB -0.254 62.972 63.200 0.042 0.000 0.773 83 S HN 0.338 nan 8.310 nan 0.000 0.535 84 R N -0.154 120.515 120.500 0.281 0.000 2.225 84 R HA 0.419 4.692 4.340 -0.111 0.000 0.194 84 R C 1.645 178.132 176.300 0.312 0.000 0.957 84 R CA 0.505 56.765 56.100 0.267 0.000 1.042 84 R CB -0.047 30.467 30.300 0.357 0.000 1.004 84 R HN 0.452 nan 8.270 nan 0.000 0.509 85 I N 0.231 121.035 120.570 0.391 0.000 2.429 85 I HA 0.016 4.120 4.170 -0.111 0.000 0.247 85 I C 0.678 176.969 176.117 0.292 0.000 1.099 85 I CA 0.960 62.489 61.300 0.382 0.000 1.422 85 I CB 0.465 38.759 38.000 0.491 0.000 1.112 85 I HN -0.053 nan 8.210 nan 0.000 0.430 86 I N 1.084 121.843 120.570 0.316 0.000 2.623 86 I HA 0.193 4.297 4.170 -0.111 0.000 0.275 86 I C -1.953 174.262 176.117 0.163 0.000 1.108 86 I CA -1.505 59.940 61.300 0.242 0.000 1.120 86 I CB 1.545 39.735 38.000 0.317 0.000 1.249 86 I HN -0.194 nan 8.210 nan 0.000 0.500 87 P HA -0.228 nan 4.420 nan 0.000 0.219 87 P C 1.159 178.443 177.300 -0.027 0.000 1.158 87 P CA 1.774 64.901 63.100 0.045 0.000 0.895 87 P CB 0.206 31.930 31.700 0.040 0.000 0.792 88 K N -2.638 117.743 120.400 -0.032 0.000 2.426 88 K HA 0.176 4.429 4.320 -0.111 0.000 0.193 88 K C 1.507 178.008 176.600 -0.165 0.000 1.028 88 K CA 0.688 56.920 56.287 -0.091 0.000 1.047 88 K CB -0.217 32.251 32.500 -0.052 0.000 0.821 88 K HN 0.184 nan 8.250 nan 0.000 0.513 89 G N 1.022 109.746 108.800 -0.126 0.000 2.304 89 G HA2 -0.284 3.609 3.960 -0.111 0.000 0.252 89 G HA3 -0.284 3.609 3.960 -0.111 0.000 0.252 89 G C 0.488 175.450 174.900 0.104 0.000 1.014 89 G CA 0.107 45.088 45.100 -0.197 0.000 0.619 89 G HN 0.511 nan 8.290 nan 0.000 0.525 90 G N -0.167 108.671 108.800 0.064 0.000 2.539 90 G HA2 0.516 4.409 3.960 -0.111 0.000 0.258 90 G HA3 0.516 4.409 3.960 -0.111 0.000 0.258 90 G C 1.021 176.012 174.900 0.151 0.000 1.202 90 G CA 0.399 45.580 45.100 0.135 0.000 0.851 90 G HN 0.912 nan 8.290 nan 0.000 0.556 91 R N -0.530 120.054 120.500 0.140 0.000 2.241 91 R HA -0.007 4.267 4.340 -0.111 0.000 0.224 91 R C 1.220 177.563 176.300 0.072 0.000 1.101 91 R CA 1.542 57.703 56.100 0.103 0.000 0.995 91 R CB -0.088 30.257 30.300 0.076 0.000 0.870 91 R HN 0.249 nan 8.270 nan 0.000 0.463 92 S N 0.167 115.906 115.700 0.065 0.000 2.539 92 S HA 0.121 4.524 4.470 -0.111 0.000 0.221 92 S C -0.491 174.137 174.600 0.046 0.000 0.987 92 S CA -0.475 57.753 58.200 0.047 0.000 0.929 92 S CB 0.345 63.568 63.200 0.037 0.000 0.832 92 S HN 0.273 nan 8.310 nan 0.000 0.492 93 D N 2.976 123.411 120.400 0.058 0.000 2.283 93 D HA 0.305 4.878 4.640 -0.111 0.000 0.248 93 D C -2.541 173.793 176.300 0.056 0.000 1.072 93 D CA -1.566 52.464 54.000 0.049 0.000 0.929 93 D CB 0.445 41.272 40.800 0.045 0.000 1.182 93 D HN 0.007 nan 8.370 nan 0.000 0.433 94 P HA 0.017 nan 4.420 nan 0.000 0.265 94 P C -0.423 176.918 177.300 0.068 0.000 1.193 94 P CA -0.093 63.037 63.100 0.049 0.000 0.765 94 P CB 0.579 32.303 31.700 0.039 0.000 0.823 95 V N 3.463 123.418 119.914 0.070 0.000 2.607 95 V HA 0.161 4.214 4.120 -0.111 0.000 0.289 95 V C 0.698 176.844 176.094 0.087 0.000 1.053 95 V CA -0.182 62.171 62.300 0.088 0.000 0.996 95 V CB 1.065 32.932 31.823 0.072 0.000 0.995 95 V HN 0.522 nan 8.190 nan 0.000 0.476 96 N N 3.020 121.788 118.700 0.113 0.000 2.589 96 N HA 0.307 4.981 4.740 -0.111 0.000 0.232 96 N C 1.100 176.683 175.510 0.120 0.000 1.015 96 N CA 0.370 53.485 53.050 0.110 0.000 0.931 96 N CB 1.274 39.834 38.487 0.121 0.000 1.150 96 N HN 0.686 nan 8.380 nan 0.000 0.512 97 G N 2.377 111.232 108.800 0.092 0.000 2.469 97 G HA2 -0.302 3.591 3.960 -0.111 0.000 0.219 97 G HA3 -0.302 3.591 3.960 -0.111 0.000 0.219 97 G C 1.326 176.292 174.900 0.109 0.000 1.150 97 G CA 1.019 46.172 45.100 0.090 0.000 0.763 97 G HN 0.647 nan 8.290 nan 0.000 0.561 98 A N 0.750 123.633 122.820 0.104 0.000 1.933 98 A HA 0.163 4.416 4.320 -0.111 0.000 0.218 98 A C 2.710 180.385 177.584 0.153 0.000 1.175 98 A CA 2.103 54.207 52.037 0.112 0.000 0.628 98 A CB -0.999 18.059 19.000 0.096 0.000 0.814 98 A HN 0.546 nan 8.150 nan 0.000 0.444 99 G N -0.030 108.876 108.800 0.176 0.000 2.402 99 G HA2 -0.160 3.733 3.960 -0.111 0.000 0.216 99 G HA3 -0.160 3.733 3.960 -0.111 0.000 0.216 99 G C 1.531 176.632 174.900 0.335 0.000 1.162 99 G CA 1.060 46.299 45.100 0.232 0.000 0.777 99 G HN 0.469 nan 8.290 nan 0.000 0.539 100 I N 0.412 121.189 120.570 0.346 0.000 2.179 100 I HA -0.161 3.942 4.170 -0.111 0.000 0.242 100 I C 2.705 179.062 176.117 0.400 0.000 1.088 100 I CA 1.488 63.059 61.300 0.453 0.000 1.357 100 I CB -0.207 37.930 38.000 0.229 0.000 1.051 100 I HN 0.159 nan 8.210 nan 0.000 0.409 101 K N 0.343 120.872 120.400 0.215 0.000 2.063 101 K HA -0.295 3.959 4.320 -0.111 0.000 0.208 101 K C 2.239 178.846 176.600 0.012 0.000 1.048 101 K CA 1.788 58.146 56.287 0.119 0.000 0.928 101 K CB -0.207 32.336 32.500 0.072 0.000 0.713 101 K HN 0.325 nan 8.250 nan 0.000 0.442 102 H N -0.791 118.207 119.070 -0.121 0.000 2.289 102 H HA -0.196 4.294 4.556 -0.111 0.000 0.296 102 H C 1.546 176.576 175.328 -0.497 0.000 1.091 102 H CA 2.465 58.261 56.048 -0.419 0.000 1.274 102 H CB -0.251 29.204 29.762 -0.511 0.000 1.364 102 H HN 0.261 nan 8.280 nan 0.000 0.490 103 Y N -0.114 120.104 120.300 -0.137 0.000 2.293 103 Y HA -0.075 4.410 4.550 -0.109 0.000 0.291 103 Y C 2.814 178.526 175.900 -0.313 0.000 1.137 103 Y CA 1.291 59.217 58.100 -0.290 0.000 1.202 103 Y CB -0.397 37.931 38.460 -0.219 0.000 0.990 103 Y HN 0.156 nan 8.280 nan 0.000 0.537 104 R N 0.130 120.721 120.500 0.151 0.000 2.081 104 R HA -0.120 4.154 4.340 -0.111 0.000 0.235 104 R C 2.021 178.289 176.300 -0.053 0.000 1.131 104 R CA 2.259 58.484 56.100 0.209 0.000 0.960 104 R CB -0.977 29.504 30.300 0.300 0.000 0.856 104 R HN 0.182 nan 8.270 nan 0.000 0.436 105 T N 1.433 115.845 114.554 -0.237 0.000 2.746 105 T HA -0.109 4.174 4.350 -0.111 0.000 0.267 105 T C 1.533 175.903 174.700 -0.550 0.000 1.039 105 T CA 1.271 63.144 62.100 -0.377 0.000 1.142 105 T CB -0.322 68.230 68.868 -0.527 0.000 0.866 105 T HN 0.185 nan 8.240 nan 0.000 0.444 106 L N 1.272 122.016 121.223 -0.799 0.000 2.017 106 L HA 0.039 4.313 4.340 -0.111 0.000 0.208 106 L C 2.106 178.816 176.870 -0.265 0.000 1.073 106 L CA 1.582 56.016 54.840 -0.676 0.000 0.745 106 L CB -0.774 40.839 42.059 -0.743 0.000 0.894 106 L HN 0.269 nan 8.230 nan 0.000 0.432 107 I N -0.414 120.044 120.570 -0.187 0.000 2.226 107 I HA -0.277 3.826 4.170 -0.111 0.000 0.245 107 I C 2.362 178.477 176.117 -0.003 0.000 1.100 107 I CA 1.456 62.736 61.300 -0.033 0.000 1.374 107 I CB -0.397 37.605 38.000 0.005 0.000 1.057 107 I HN 0.374 nan 8.210 nan 0.000 0.413 108 E N 0.336 120.524 120.200 -0.020 0.000 2.150 108 E HA -0.263 4.021 4.350 -0.111 0.000 0.193 108 E C 1.949 178.566 176.600 0.029 0.000 0.985 108 E CA 0.973 57.381 56.400 0.014 0.000 0.814 108 E CB -0.021 29.686 29.700 0.011 0.000 0.752 108 E HN 0.335 nan 8.360 nan 0.000 0.466 109 E N 1.029 121.252 120.200 0.038 0.000 2.107 109 E HA -0.102 4.182 4.350 -0.111 0.000 0.191 109 E C 1.883 178.517 176.600 0.058 0.000 0.982 109 E CA 0.705 57.163 56.400 0.097 0.000 0.809 109 E CB -0.076 29.785 29.700 0.268 0.000 0.756 109 E HN 0.194 nan 8.360 nan 0.000 0.459 110 L N -0.602 120.649 121.223 0.048 0.000 2.046 110 L HA -0.157 4.116 4.340 -0.111 0.000 0.208 110 L C 2.350 179.248 176.870 0.047 0.000 1.077 110 L CA 0.823 55.694 54.840 0.052 0.000 0.747 110 L CB -0.427 41.690 42.059 0.096 0.000 0.896 110 L HN 0.083 nan 8.230 nan 0.000 0.432 111 V N 0.017 119.957 119.914 0.044 0.000 2.343 111 V HA -0.290 3.763 4.120 -0.111 0.000 0.247 111 V C 2.410 178.524 176.094 0.032 0.000 1.051 111 V CA 1.799 64.122 62.300 0.039 0.000 1.036 111 V CB -0.528 31.318 31.823 0.039 0.000 0.654 111 V HN 0.428 nan 8.190 nan 0.000 0.451 112 K N -0.208 120.211 120.400 0.031 0.000 2.147 112 K HA -0.129 4.124 4.320 -0.111 0.000 0.205 112 K C 1.862 178.472 176.600 0.017 0.000 1.049 112 K CA 1.089 57.391 56.287 0.025 0.000 0.936 112 K CB -0.090 32.426 32.500 0.027 0.000 0.722 112 K HN 0.419 nan 8.250 nan 0.000 0.446 113 E N -0.392 119.816 120.200 0.014 0.000 2.479 113 E HA 0.021 4.304 4.350 -0.111 0.000 0.193 113 E C 0.804 177.409 176.600 0.007 0.000 1.049 113 E CA 0.468 56.870 56.400 0.002 0.000 0.870 113 E CB 0.736 30.428 29.700 -0.013 0.000 0.944 113 E HN 0.467 nan 8.360 nan 0.000 0.492 114 G N 2.005 110.816 108.800 0.018 0.000 2.160 114 G HA2 -0.281 3.613 3.960 -0.111 0.000 0.244 114 G HA3 -0.281 3.613 3.960 -0.111 0.000 0.244 114 G C 0.222 175.136 174.900 0.023 0.000 1.022 114 G CA 0.172 45.285 45.100 0.022 0.000 0.741 114 G HN 0.253 nan 8.290 nan 0.000 0.508 115 I N 1.459 122.046 120.570 0.029 0.000 2.354 115 I HA 0.273 4.376 4.170 -0.111 0.000 0.292 115 I C 0.590 176.760 176.117 0.090 0.000 0.989 115 I CA -0.658 60.667 61.300 0.041 0.000 1.188 115 I CB 1.613 39.634 38.000 0.034 0.000 1.342 115 I HN -0.000 nan 8.210 nan 0.000 0.457 116 T N 8.248 122.868 114.554 0.111 0.000 2.779 116 T HA 0.187 4.471 4.350 -0.111 0.000 0.296 116 T C -2.301 172.549 174.700 0.251 0.000 0.938 116 T CA -0.871 61.323 62.100 0.157 0.000 1.119 116 T CB 0.271 69.263 68.868 0.208 0.000 0.891 116 T HN 0.383 nan 8.240 nan 0.000 0.526 117 P HA 0.380 nan 4.420 nan 0.000 0.286 117 P C -1.116 176.138 177.300 -0.076 0.000 1.269 117 P CA -0.598 62.584 63.100 0.135 0.000 0.787 117 P CB 0.577 32.332 31.700 0.092 0.000 0.920 118 F N 2.431 122.176 119.950 -0.342 0.000 2.403 118 F HA 0.244 4.705 4.527 -0.110 0.000 0.355 118 F C 0.122 175.487 175.800 -0.724 0.000 1.119 118 F CA -0.758 56.938 58.000 -0.506 0.000 1.007 118 F CB 1.586 40.261 39.000 -0.540 0.000 1.194 118 F HN 0.001 nan 8.300 nan 0.000 0.443 119 V N 3.189 122.672 119.914 -0.718 0.000 2.370 119 V HA 0.356 4.409 4.120 -0.111 0.000 0.283 119 V C 0.026 175.902 176.094 -0.363 0.000 1.023 119 V CA -0.658 61.155 62.300 -0.812 0.000 0.857 119 V CB 1.513 32.751 31.823 -0.976 0.000 0.985 119 V HN 0.677 nan 8.190 nan 0.000 0.443 120 T N 6.574 120.943 114.554 -0.308 0.000 2.728 120 T HA 0.390 4.674 4.350 -0.111 0.000 0.296 120 T C 1.285 175.980 174.700 -0.008 0.000 0.940 120 T CA -0.277 61.783 62.100 -0.066 0.000 1.013 120 T CB 1.052 69.931 68.868 0.018 0.000 0.912 120 T HN 0.420 nan 8.240 nan 0.000 0.484 121 L N 2.114 123.374 121.223 0.061 0.000 2.072 121 L HA 0.083 4.357 4.340 -0.111 0.000 0.205 121 L C 0.441 177.527 176.870 0.360 0.000 1.079 121 L CA 1.114 56.002 54.840 0.081 0.000 0.752 121 L CB -0.048 41.951 42.059 -0.101 0.000 0.906 121 L HN 0.602 nan 8.230 nan 0.000 0.436 122 Y N -0.714 119.680 120.300 0.157 0.000 2.363 122 Y HA 0.279 4.764 4.550 -0.108 0.000 0.325 122 Y C -0.332 175.744 175.900 0.294 0.000 0.984 122 Y CA -0.912 57.357 58.100 0.283 0.000 1.248 122 Y CB 0.631 39.167 38.460 0.126 0.000 1.116 122 Y HN 0.003 nan 8.280 nan 0.000 0.470 123 H N 6.358 125.334 119.070 -0.156 0.000 2.474 123 H HA 0.201 4.692 4.556 -0.109 0.000 0.250 123 H C -0.720 174.380 175.328 -0.381 0.000 1.307 123 H CA -0.163 55.718 56.048 -0.278 0.000 1.058 123 H CB -0.011 29.624 29.762 -0.213 0.000 1.693 123 H HN 0.858 nan 8.280 nan 0.000 0.552 124 W N -0.277 120.635 121.300 -0.646 0.000 1.277 124 W HA -0.242 4.350 4.660 -0.113 0.000 0.236 124 W C -0.202 176.285 176.519 -0.053 0.000 0.973 124 W CA 0.765 57.894 57.345 -0.359 0.000 0.390 124 W CB -2.121 27.241 29.460 -0.164 0.000 1.977 124 W HN 0.574 nan 8.180 nan 0.000 1.223 125 D N 1.374 121.845 120.400 0.118 0.000 2.845 125 D HA 0.389 4.963 4.640 -0.111 0.000 0.235 125 D C 0.348 176.822 176.300 0.290 0.000 1.158 125 D CA -0.294 53.874 54.000 0.280 0.000 0.990 125 D CB -0.553 40.410 40.800 0.271 0.000 1.094 125 D HN 0.126 nan 8.370 nan 0.000 0.486 126 L N 0.861 122.325 121.223 0.400 0.000 2.490 126 L HA 0.229 4.503 4.340 -0.111 0.000 0.274 126 L C -2.390 174.406 176.870 -0.124 0.000 1.201 126 L CA -1.141 53.843 54.840 0.239 0.000 0.869 126 L CB 0.282 42.469 42.059 0.213 0.000 1.123 126 L HN -0.023 nan 8.230 nan 0.000 0.484 127 P HA 0.002 nan 4.420 nan 0.000 0.264 127 P C -0.313 176.797 177.300 -0.315 0.000 1.193 127 P CA 0.074 62.947 63.100 -0.379 0.000 0.763 127 P CB 0.755 32.092 31.700 -0.604 0.000 0.810 128 Q N 5.060 124.742 119.800 -0.197 0.000 2.181 128 Q HA -0.214 4.060 4.340 -0.111 0.000 0.205 128 Q C 1.876 177.747 176.000 -0.215 0.000 0.980 128 Q CA 2.339 58.037 55.803 -0.176 0.000 0.862 128 Q CB -1.053 27.621 28.738 -0.107 0.000 0.905 128 Q HN 0.495 nan 8.270 nan 0.000 0.429 129 A N 0.140 122.828 122.820 -0.220 0.000 1.978 129 A HA -0.152 4.101 4.320 -0.111 0.000 0.220 129 A C 2.035 179.422 177.584 -0.328 0.000 1.170 129 A CA 1.505 53.411 52.037 -0.219 0.000 0.636 129 A CB -0.703 18.192 19.000 -0.175 0.000 0.810 129 A HN 0.479 nan 8.150 nan 0.000 0.448 130 L N -0.986 119.958 121.223 -0.465 0.000 2.156 130 L HA -0.132 4.142 4.340 -0.111 0.000 0.208 130 L C 2.324 178.713 176.870 -0.802 0.000 1.095 130 L CA 1.476 55.857 54.840 -0.764 0.000 0.770 130 L CB -0.545 41.028 42.059 -0.810 0.000 0.914 130 L HN 0.362 nan 8.230 nan 0.000 0.439 131 D N 0.223 120.332 120.400 -0.484 0.000 2.117 131 D HA -0.192 4.382 4.640 -0.111 0.000 0.198 131 D C 1.767 177.925 176.300 -0.236 0.000 0.982 131 D CA 1.184 54.993 54.000 -0.318 0.000 0.828 131 D CB 0.124 40.802 40.800 -0.203 0.000 0.967 131 D HN 0.166 nan 8.370 nan 0.000 0.464 132 D N -0.367 119.904 120.400 -0.216 0.000 2.144 132 D HA -0.112 4.462 4.640 -0.111 0.000 0.200 132 D C 2.077 178.292 176.300 -0.142 0.000 0.978 132 D CA 0.488 54.405 54.000 -0.139 0.000 0.833 132 D CB -0.160 40.572 40.800 -0.113 0.000 0.961 132 D HN 0.241 nan 8.370 nan 0.000 0.470 133 R N -0.005 120.358 120.500 -0.228 0.000 2.066 133 R HA -0.165 4.109 4.340 -0.111 0.000 0.232 133 R C 1.108 177.387 176.300 -0.035 0.000 1.131 133 R CA 1.444 57.453 56.100 -0.152 0.000 0.955 133 R CB 0.070 30.258 30.300 -0.187 0.000 0.851 133 R HN 0.397 nan 8.270 nan 0.000 0.432 134 Y N -4.578 115.686 120.300 -0.059 0.000 2.888 134 Y HA 0.450 4.935 4.550 -0.109 0.000 0.260 134 Y C 0.392 176.276 175.900 -0.027 0.000 1.113 134 Y CA -0.247 57.828 58.100 -0.042 0.000 1.237 134 Y CB 0.411 38.841 38.460 -0.051 0.000 1.307 134 Y HN 0.148 nan 8.280 nan 0.000 0.580 135 G N 0.673 109.446 108.800 -0.046 0.000 2.147 135 G HA2 0.046 3.939 3.960 -0.111 0.000 0.244 135 G HA3 0.046 3.939 3.960 -0.111 0.000 0.244 135 G C 1.165 176.074 174.900 0.015 0.000 1.005 135 G CA 0.380 45.505 45.100 0.041 0.000 0.713 135 G HN 1.612 nan 8.290 nan 0.000 0.515 136 G N -0.484 108.174 108.800 -0.238 0.000 2.651 136 G HA2 -0.372 3.522 3.960 -0.111 0.000 0.315 136 G HA3 -0.372 3.522 3.960 -0.111 0.000 0.315 136 G C 1.102 175.979 174.900 -0.039 0.000 1.258 136 G CA 1.210 46.121 45.100 -0.315 0.000 1.002 136 G HN 1.153 nan 8.290 nan 0.000 0.551 137 W N 0.871 122.235 121.300 0.107 0.000 2.389 137 W HA 0.143 4.735 4.660 -0.113 0.000 0.267 137 W C 2.590 179.174 176.519 0.108 0.000 1.219 137 W CA 0.625 58.000 57.345 0.051 0.000 1.189 137 W CB -0.366 29.011 29.460 -0.139 0.000 1.129 137 W HN 0.321 nan 8.180 nan 0.000 0.581 138 L N -0.027 121.331 121.223 0.225 0.000 2.217 138 L HA -0.092 4.182 4.340 -0.111 0.000 0.211 138 L C 1.275 178.330 176.870 0.309 0.000 1.107 138 L CA 0.662 55.622 54.840 0.200 0.000 0.783 138 L CB -0.641 41.499 42.059 0.136 0.000 0.919 138 L HN -0.061 nan 8.230 nan 0.000 0.442 139 N N 0.855 119.696 118.700 0.235 0.000 2.462 139 N HA 0.014 4.688 4.740 -0.111 0.000 0.242 139 N C 0.729 176.137 175.510 -0.170 0.000 1.010 139 N CA 0.088 53.165 53.050 0.046 0.000 0.939 139 N CB 1.438 39.906 38.487 -0.033 0.000 1.127 139 N HN 0.090 nan 8.380 nan 0.000 0.509 140 K N 3.056 123.205 120.400 -0.419 0.000 1.988 140 K HA -0.180 4.074 4.320 -0.111 0.000 0.221 140 K C 0.898 177.291 176.600 -0.344 0.000 1.053 140 K CA 1.506 57.356 56.287 -0.728 0.000 0.959 140 K CB 0.158 32.294 32.500 -0.607 0.000 0.728 140 K HN 0.477 nan 8.250 nan 0.000 0.447 141 E N 0.423 120.470 120.200 -0.254 0.000 2.106 141 E HA -0.159 4.125 4.350 -0.111 0.000 0.192 141 E C 2.055 178.509 176.600 -0.243 0.000 0.984 141 E CA 0.990 57.267 56.400 -0.205 0.000 0.806 141 E CB -0.067 29.541 29.700 -0.153 0.000 0.750 141 E HN 0.376 nan 8.360 nan 0.000 0.458 142 E N 0.714 120.680 120.200 -0.391 0.000 2.046 142 E HA -0.061 4.222 4.350 -0.111 0.000 0.190 142 E C 2.042 178.381 176.600 -0.435 0.000 0.982 142 E CA 1.001 57.040 56.400 -0.601 0.000 0.800 142 E CB -0.341 28.543 29.700 -1.361 0.000 0.756 142 E HN 0.198 nan 8.360 nan 0.000 0.449 143 A N 1.315 123.941 122.820 -0.323 0.000 1.902 143 A HA -0.141 4.112 4.320 -0.111 0.000 0.217 143 A C 2.363 180.063 177.584 0.194 0.000 1.181 143 A CA 1.157 53.205 52.037 0.018 0.000 0.623 143 A CB -0.681 18.398 19.000 0.132 0.000 0.818 143 A HN 0.167 nan 8.150 nan 0.000 0.443 144 I N -0.709 119.919 120.570 0.097 0.000 2.179 144 I HA -0.310 3.794 4.170 -0.111 0.000 0.242 144 I C 2.824 178.991 176.117 0.083 0.000 1.088 144 I CA 1.582 62.952 61.300 0.117 0.000 1.357 144 I CB -0.429 37.512 38.000 -0.099 0.000 1.051 144 I HN 0.439 nan 8.210 nan 0.000 0.409 145 Q N 0.308 120.101 119.800 -0.010 0.000 2.079 145 Q HA -0.208 4.065 4.340 -0.111 0.000 0.200 145 Q C 1.769 177.823 176.000 0.090 0.000 0.974 145 Q CA 1.446 57.248 55.803 -0.002 0.000 0.840 145 Q CB -0.046 28.664 28.738 -0.047 0.000 0.898 145 Q HN 0.457 nan 8.270 nan 0.000 0.430 146 D N -0.034 120.464 120.400 0.164 0.000 2.123 146 D HA -0.123 4.451 4.640 -0.111 0.000 0.200 146 D C 1.462 178.010 176.300 0.413 0.000 0.976 146 D CA 0.728 54.908 54.000 0.299 0.000 0.831 146 D CB -0.183 40.838 40.800 0.369 0.000 0.974 146 D HN 0.115 nan 8.370 nan 0.000 0.469 147 F N 1.579 121.723 119.950 0.324 0.000 2.186 147 F HA -0.151 4.305 4.527 -0.119 0.000 0.299 147 F C 2.240 178.062 175.800 0.036 0.000 1.090 147 F CA 1.231 59.359 58.000 0.213 0.000 1.307 147 F CB -0.446 38.822 39.000 0.446 0.000 1.019 147 F HN -0.153 nan 8.300 nan 0.000 0.489 148 T N 0.424 114.990 114.554 0.020 0.000 2.788 148 T HA -0.216 4.068 4.350 -0.111 0.000 0.268 148 T C 2.025 176.595 174.700 -0.217 0.000 1.044 148 T CA 1.469 63.496 62.100 -0.123 0.000 1.139 148 T CB -0.560 68.331 68.868 0.038 0.000 0.867 148 T HN 0.428 nan 8.240 nan 0.000 0.454 149 N N 0.301 118.942 118.700 -0.098 0.000 2.142 149 N HA -0.149 4.525 4.740 -0.111 0.000 0.186 149 N C 1.867 177.264 175.510 -0.188 0.000 1.023 149 N CA 1.171 54.170 53.050 -0.086 0.000 0.852 149 N CB -0.262 38.239 38.487 0.023 0.000 0.998 149 N HN 0.581 nan 8.380 nan 0.000 0.424 150 Y N 1.226 121.289 120.300 -0.396 0.000 2.145 150 Y HA -0.189 4.294 4.550 -0.111 0.000 0.286 150 Y C 2.473 177.877 175.900 -0.827 0.000 1.145 150 Y CA 1.947 59.682 58.100 -0.608 0.000 1.148 150 Y CB -0.325 37.508 38.460 -1.046 0.000 0.981 150 Y HN 0.169 nan 8.280 nan 0.000 0.507 151 A N 0.710 122.782 122.820 -1.247 0.000 1.877 151 A HA -0.238 4.015 4.320 -0.111 0.000 0.216 151 A C 2.260 178.811 177.584 -1.722 0.000 1.186 151 A CA 1.982 53.019 52.037 -1.668 0.000 0.620 151 A CB -0.830 17.317 19.000 -1.422 0.000 0.822 151 A HN 0.568 nan 8.150 nan 0.000 0.443 152 K N -0.749 119.089 120.400 -0.937 0.000 2.032 152 K HA -0.175 4.079 4.320 -0.111 0.000 0.209 152 K C 1.908 178.176 176.600 -0.554 0.000 1.048 152 K CA 1.691 57.645 56.287 -0.555 0.000 0.927 152 K CB -0.321 32.095 32.500 -0.140 0.000 0.712 152 K HN 0.337 nan 8.250 nan 0.000 0.441 153 L N 1.108 122.047 121.223 -0.473 0.000 2.083 153 L HA -0.188 4.086 4.340 -0.111 0.000 0.209 153 L C 2.041 178.617 176.870 -0.491 0.000 1.083 153 L CA 1.667 56.297 54.840 -0.350 0.000 0.752 153 L CB -0.616 41.321 42.059 -0.204 0.000 0.899 153 L HN 0.320 nan 8.230 nan 0.000 0.433 154 C N -0.896 117.974 119.300 -0.716 0.000 2.446 154 C HA -0.102 4.291 4.460 -0.111 0.000 0.277 154 C C 2.494 177.193 174.990 -0.485 0.000 1.275 154 C CA 0.332 59.005 59.018 -0.575 0.000 1.727 154 C CB -1.208 26.098 27.740 -0.725 0.000 2.010 154 C HN 0.559 nan 8.230 nan 0.000 0.486 155 F N 1.700 121.168 119.950 -0.803 0.000 2.134 155 F HA -0.109 4.349 4.527 -0.115 0.000 0.299 155 F C 2.348 177.829 175.800 -0.531 0.000 1.097 155 F CA 1.368 58.832 58.000 -0.893 0.000 1.264 155 F CB -1.412 36.575 39.000 -1.690 0.000 1.001 155 F HN 0.389 nan 8.300 nan 0.000 0.479 156 E N -0.298 119.719 120.200 -0.305 0.000 2.072 156 E HA -0.134 4.150 4.350 -0.111 0.000 0.191 156 E C 2.238 178.759 176.600 -0.132 0.000 0.985 156 E CA 1.544 57.909 56.400 -0.059 0.000 0.801 156 E CB -0.306 29.387 29.700 -0.012 0.000 0.750 156 E HN 0.251 nan 8.360 nan 0.000 0.452 157 S N -0.058 115.416 115.700 -0.376 0.000 2.436 157 S HA -0.007 4.397 4.470 -0.111 0.000 0.228 157 S C 1.045 175.289 174.600 -0.593 0.000 1.014 157 S CA 0.806 58.623 58.200 -0.639 0.000 0.950 157 S CB 0.091 62.578 63.200 -1.187 0.000 0.784 157 S HN 0.212 nan 8.310 nan 0.000 0.504 158 F N -0.219 119.833 119.950 0.171 0.000 2.880 158 F HA 0.399 4.858 4.527 -0.112 0.000 0.346 158 F C 2.099 178.068 175.800 0.281 0.000 1.054 158 F CA -0.546 57.580 58.000 0.210 0.000 1.151 158 F CB -0.903 38.234 39.000 0.228 0.000 1.066 158 F HN 0.139 nan 8.300 nan 0.000 0.566 159 G N 1.256 110.363 108.800 0.511 0.000 2.485 159 G HA2 -0.287 3.606 3.960 -0.111 0.000 0.221 159 G HA3 -0.287 3.606 3.960 -0.111 0.000 0.221 159 G C 1.337 176.437 174.900 0.333 0.000 1.115 159 G CA 1.546 46.965 45.100 0.531 0.000 0.751 159 G HN 0.479 nan 8.290 nan 0.000 0.567 160 D N 0.067 120.609 120.400 0.236 0.000 2.347 160 D HA -0.002 4.572 4.640 -0.111 0.000 0.215 160 D C 2.034 178.413 176.300 0.131 0.000 0.976 160 D CA 0.299 54.397 54.000 0.164 0.000 0.884 160 D CB -0.098 40.778 40.800 0.126 0.000 0.915 160 D HN 0.448 nan 8.370 nan 0.000 0.526 161 L N -0.040 121.268 121.223 0.142 0.000 2.717 161 L HA 0.209 4.483 4.340 -0.111 0.000 0.239 161 L C 0.283 177.159 176.870 0.010 0.000 1.086 161 L CA -0.042 54.848 54.840 0.083 0.000 0.897 161 L CB 1.207 43.324 42.059 0.097 0.000 1.214 161 L HN -0.194 nan 8.230 nan 0.000 0.508 162 V N 0.547 120.453 119.914 -0.014 0.000 2.435 162 V HA 0.227 4.280 4.120 -0.111 0.000 0.290 162 V C 0.215 176.165 176.094 -0.240 0.000 1.030 162 V CA -0.190 61.931 62.300 -0.299 0.000 0.881 162 V CB 1.602 32.970 31.823 -0.759 0.000 0.983 162 V HN 0.269 nan 8.190 nan 0.000 0.445 163 Q N 2.600 122.197 119.800 -0.338 0.000 2.149 163 Q HA 0.339 4.612 4.340 -0.111 0.000 0.221 163 Q C -0.363 175.408 176.000 -0.381 0.000 0.807 163 Q CA -0.075 55.614 55.803 -0.190 0.000 1.000 163 Q CB 0.767 29.455 28.738 -0.084 0.000 1.157 163 Q HN 0.687 nan 8.270 nan 0.000 0.487 164 N N 0.205 118.445 118.700 -0.767 0.000 2.577 164 N HA 0.196 4.870 4.740 -0.111 0.000 0.275 164 N C -1.755 173.237 175.510 -0.863 0.000 1.091 164 N CA -0.148 52.332 53.050 -0.951 0.000 0.843 164 N CB 0.919 38.261 38.487 -1.908 0.000 1.295 164 N HN 0.053 nan 8.380 nan 0.000 0.530 165 W N 2.225 123.321 121.300 -0.341 0.000 2.606 165 W HA 0.622 5.218 4.660 -0.107 0.000 0.332 165 W C 0.223 176.711 176.519 -0.052 0.000 1.052 165 W CA -0.578 56.628 57.345 -0.232 0.000 1.223 165 W CB 1.451 30.736 29.460 -0.290 0.000 1.383 165 W HN 0.169 nan 8.180 nan 0.000 0.524 166 I N 2.716 123.412 120.570 0.209 0.000 2.447 166 I HA 0.143 4.247 4.170 -0.111 0.000 0.287 166 I C 1.223 177.421 176.117 0.135 0.000 1.023 166 I CA -0.441 60.957 61.300 0.163 0.000 1.083 166 I CB 2.136 40.220 38.000 0.140 0.000 1.245 166 I HN 0.641 nan 8.210 nan 0.000 0.434 167 T N 3.141 117.785 114.554 0.150 0.000 2.639 167 T HA 0.054 4.337 4.350 -0.111 0.000 0.261 167 T C 0.374 175.022 174.700 -0.086 0.000 1.053 167 T CA 1.160 63.348 62.100 0.146 0.000 1.158 167 T CB -0.081 69.034 68.868 0.412 0.000 0.863 167 T HN 0.209 nan 8.240 nan 0.000 0.413 168 F N 1.628 121.652 119.950 0.124 0.000 2.532 168 F HA 0.557 5.014 4.527 -0.117 0.000 0.321 168 F C -0.083 175.729 175.800 0.020 0.000 1.089 168 F CA -1.486 56.561 58.000 0.078 0.000 0.926 168 F CB 1.668 40.597 39.000 -0.119 0.000 1.168 168 F HN 0.097 nan 8.300 nan 0.000 0.459 169 N N 2.071 120.907 118.700 0.227 0.000 2.457 169 N HA 0.226 4.899 4.740 -0.111 0.000 0.250 169 N C -1.259 174.368 175.510 0.196 0.000 0.982 169 N CA -0.168 52.894 53.050 0.020 0.000 0.941 169 N CB 0.200 38.369 38.487 -0.530 0.000 1.120 169 N HN 0.631 nan 8.380 nan 0.000 0.505 170 E N 2.215 122.466 120.200 0.085 0.000 2.393 170 E HA -0.159 4.124 4.350 -0.111 0.000 0.169 170 E C -1.869 174.675 176.600 -0.094 0.000 1.591 170 E CA 0.094 56.524 56.400 0.051 0.000 0.661 170 E CB -0.519 29.319 29.700 0.230 0.000 1.097 170 E HN 0.662 nan 8.360 nan 0.000 0.356 171 P HA -0.205 nan 4.420 nan 0.000 0.222 171 P C 1.243 178.261 177.300 -0.471 0.000 1.147 171 P CA 1.101 63.827 63.100 -0.624 0.000 0.790 171 P CB -0.016 31.021 31.700 -1.104 0.000 0.780 172 W N 1.075 122.056 121.300 -0.532 0.000 2.358 172 W HA -0.167 4.424 4.660 -0.114 0.000 0.303 172 W C 2.022 178.430 176.519 -0.184 0.000 1.208 172 W CA 1.304 58.599 57.345 -0.084 0.000 1.274 172 W CB -0.770 28.705 29.460 0.024 0.000 1.138 172 W HN -0.309 nan 8.180 nan 0.000 0.515 173 V N 1.170 121.110 119.914 0.044 0.000 2.307 173 V HA -0.311 3.743 4.120 -0.111 0.000 0.245 173 V C 2.213 177.953 176.094 -0.590 0.000 1.045 173 V CA 2.082 64.218 62.300 -0.273 0.000 1.024 173 V CB -0.921 30.762 31.823 -0.233 0.000 0.651 173 V HN 0.201 nan 8.190 nan 0.000 0.449 174 I N 1.103 121.334 120.570 -0.565 0.000 2.151 174 I HA -0.304 3.799 4.170 -0.111 0.000 0.243 174 I C 2.654 178.601 176.117 -0.283 0.000 1.080 174 I CA 2.141 63.159 61.300 -0.469 0.000 1.339 174 I CB -0.469 37.355 38.000 -0.294 0.000 1.039 174 I HN 0.518 nan 8.210 nan 0.000 0.409 175 S N -0.027 115.473 115.700 -0.334 0.000 2.348 175 S HA -0.057 4.346 4.470 -0.111 0.000 0.219 175 S C 1.985 176.309 174.600 -0.460 0.000 1.033 175 S CA 0.806 58.819 58.200 -0.312 0.000 0.974 175 S CB -0.837 62.158 63.200 -0.343 0.000 0.868 175 S HN 0.198 nan 8.310 nan 0.000 0.459 176 V N 2.372 121.835 119.914 -0.751 0.000 2.270 176 V HA -0.105 3.949 4.120 -0.111 0.000 0.245 176 V C 2.764 178.450 176.094 -0.680 0.000 1.043 176 V CA 1.886 63.661 62.300 -0.874 0.000 1.014 176 V CB -0.711 30.239 31.823 -1.454 0.000 0.645 176 V HN 0.452 nan 8.190 nan 0.000 0.447 177 M N 0.265 119.432 119.600 -0.722 0.000 2.288 177 M HA 0.044 4.458 4.480 -0.111 0.000 0.266 177 M C 2.222 178.220 176.300 -0.504 0.000 1.072 177 M CA 1.845 56.747 55.300 -0.664 0.000 1.132 177 M CB -1.534 30.471 32.600 -0.991 0.000 1.386 177 M HN 0.443 nan 8.290 nan 0.000 0.432 178 G N -1.911 106.599 108.800 -0.484 0.000 2.539 178 G HA2 -0.102 3.791 3.960 -0.111 0.000 0.215 178 G HA3 -0.102 3.791 3.960 -0.111 0.000 0.215 178 G C 0.948 175.359 174.900 -0.814 0.000 1.141 178 G CA 0.239 44.961 45.100 -0.630 0.000 0.806 178 G HN 0.442 nan 8.290 nan 0.000 0.533 179 Y N -0.763 119.327 120.300 -0.349 0.000 2.448 179 Y HA 0.298 4.783 4.550 -0.108 0.000 0.257 179 Y C 2.464 178.201 175.900 -0.273 0.000 1.089 179 Y CA -0.030 57.915 58.100 -0.259 0.000 1.245 179 Y CB 0.654 38.951 38.460 -0.272 0.000 1.282 179 Y HN 0.143 nan 8.280 nan 0.000 0.529 180 G N 0.951 109.600 108.800 -0.253 0.000 2.524 180 G HA2 -0.136 3.757 3.960 -0.111 0.000 0.210 180 G HA3 -0.136 3.757 3.960 -0.111 0.000 0.210 180 G C 1.148 175.918 174.900 -0.217 0.000 1.187 180 G CA 0.700 45.620 45.100 -0.299 0.000 0.825 180 G HN 0.463 nan 8.290 nan 0.000 0.558 181 N N -0.416 118.141 118.700 -0.239 0.000 2.184 181 N HA 0.217 4.891 4.740 -0.111 0.000 0.206 181 N C 1.410 176.841 175.510 -0.132 0.000 1.151 181 N CA 0.574 53.522 53.050 -0.170 0.000 0.878 181 N CB 0.723 39.103 38.487 -0.179 0.000 1.014 181 N HN 0.417 nan 8.380 nan 0.000 0.512 182 G N 1.952 110.655 108.800 -0.161 0.000 2.187 182 G HA2 -0.297 3.597 3.960 -0.111 0.000 0.261 182 G HA3 -0.297 3.597 3.960 -0.111 0.000 0.261 182 G C 0.700 175.600 174.900 0.000 0.000 1.000 182 G CA 0.590 45.630 45.100 -0.100 0.000 0.718 182 G HN 0.450 nan 8.290 nan 0.000 0.519 183 I N -1.052 119.479 120.570 -0.065 0.000 2.439 183 I HA 0.113 4.216 4.170 -0.111 0.000 0.251 183 I C 1.060 177.395 176.117 0.363 0.000 1.139 183 I CA 0.777 62.129 61.300 0.088 0.000 1.438 183 I CB -0.195 37.732 38.000 -0.122 0.000 1.085 183 I HN 0.093 nan 8.210 nan 0.000 0.427 184 F N 0.490 120.269 119.950 -0.285 0.000 2.557 184 F HA 0.607 5.067 4.527 -0.112 0.000 0.336 184 F C 0.718 175.546 175.800 -1.621 0.000 1.058 184 F CA -2.327 55.259 58.000 -0.689 0.000 0.988 184 F CB 0.603 39.384 39.000 -0.364 0.000 1.275 184 F HN -0.237 nan 8.300 nan 0.000 0.488 185 A N 2.746 124.176 122.820 -2.317 0.000 2.483 185 A HA 0.309 4.562 4.320 -0.111 0.000 0.238 185 A C -1.812 175.115 177.584 -1.095 0.000 1.070 185 A CA -0.753 50.066 52.037 -2.030 0.000 0.770 185 A CB -0.596 17.161 19.000 -2.071 0.000 1.008 185 A HN 0.500 nan 8.150 nan 0.000 0.497 186 P HA 0.120 nan 4.420 nan 0.000 0.255 186 P C 0.748 177.811 177.300 -0.394 0.000 1.357 186 P CA 0.886 63.574 63.100 -0.686 0.000 0.839 186 P CB -0.105 31.224 31.700 -0.618 0.000 1.356 187 G N 0.081 108.573 108.800 -0.514 0.000 2.176 187 G HA2 -0.232 3.661 3.960 -0.111 0.000 0.252 187 G HA3 -0.232 3.661 3.960 -0.111 0.000 0.252 187 G C -0.071 174.848 174.900 0.031 0.000 1.024 187 G CA -0.218 44.851 45.100 -0.052 0.000 0.755 187 G HN 0.513 nan 8.290 nan 0.000 0.507 188 H N -1.370 117.508 119.070 -0.319 0.000 2.551 188 H HA 0.509 4.998 4.556 -0.110 0.000 0.358 188 H C -0.286 174.949 175.328 -0.156 0.000 1.151 188 H CA -0.442 55.489 56.048 -0.196 0.000 1.374 188 H CB 1.891 31.561 29.762 -0.152 0.000 1.473 188 H HN 0.085 nan 8.280 nan 0.000 0.574 189 V N 2.160 122.079 119.914 0.008 0.000 2.482 189 V HA 0.297 4.350 4.120 -0.111 0.000 0.295 189 V C -0.432 175.642 176.094 -0.032 0.000 1.026 189 V CA -0.375 61.902 62.300 -0.038 0.000 0.856 189 V CB 1.475 33.271 31.823 -0.044 0.000 1.001 189 V HN 0.813 nan 8.190 nan 0.000 0.424 190 S N 3.288 118.959 115.700 -0.048 0.000 2.578 190 S HA 0.331 4.735 4.470 -0.111 0.000 0.272 190 S C 0.149 174.713 174.600 -0.059 0.000 1.145 190 S CA -0.135 58.043 58.200 -0.037 0.000 0.835 190 S CB 1.624 64.817 63.200 -0.011 0.000 1.104 190 S HN 0.941 nan 8.310 nan 0.000 0.458 191 N N 0.908 119.612 118.700 0.007 0.000 2.270 191 N HA 0.148 4.821 4.740 -0.111 0.000 0.198 191 N C 0.656 176.284 175.510 0.196 0.000 1.117 191 N CA -0.005 53.105 53.050 0.100 0.000 0.845 191 N CB 0.368 38.930 38.487 0.126 0.000 0.980 191 N HN 0.387 nan 8.380 nan 0.000 0.486 192 T N -0.060 114.534 114.554 0.066 0.000 3.125 192 T HA 0.077 4.360 4.350 -0.111 0.000 0.252 192 T C 1.324 175.995 174.700 -0.048 0.000 0.981 192 T CA -0.013 62.153 62.100 0.109 0.000 1.069 192 T CB 0.174 69.078 68.868 0.059 0.000 1.091 192 T HN 0.141 nan 8.240 nan 0.000 0.460 193 E N 1.646 121.784 120.200 -0.103 0.000 2.097 193 E HA -0.121 4.163 4.350 -0.111 0.000 0.196 193 E C -0.754 175.634 176.600 -0.353 0.000 1.000 193 E CA 1.462 57.765 56.400 -0.161 0.000 0.804 193 E CB -0.911 28.793 29.700 0.006 0.000 0.740 193 E HN 0.421 nan 8.360 nan 0.000 0.454 194 P HA -0.191 nan 4.420 nan 0.000 0.216 194 P C 0.826 177.702 177.300 -0.706 0.000 1.150 194 P CA 1.460 64.129 63.100 -0.719 0.000 0.837 194 P CB -0.384 30.684 31.700 -1.052 0.000 0.786 195 W N -0.289 120.870 121.300 -0.235 0.000 2.418 195 W HA 0.090 4.681 4.660 -0.115 0.000 0.292 195 W C 2.529 178.866 176.519 -0.303 0.000 1.213 195 W CA -0.289 56.887 57.345 -0.282 0.000 1.283 195 W CB -1.020 28.267 29.460 -0.289 0.000 1.119 195 W HN -0.176 nan 8.180 nan 0.000 0.542 196 I N -0.172 120.294 120.570 -0.174 0.000 2.202 196 I HA -0.262 3.842 4.170 -0.111 0.000 0.242 196 I C 2.223 178.021 176.117 -0.533 0.000 1.091 196 I CA 0.953 62.032 61.300 -0.368 0.000 1.368 196 I CB -0.868 36.933 38.000 -0.332 0.000 1.058 196 I HN -0.188 nan 8.210 nan 0.000 0.410 197 V N 0.362 120.003 119.914 -0.456 0.000 2.332 197 V HA -0.291 3.762 4.120 -0.111 0.000 0.248 197 V C 2.551 178.460 176.094 -0.308 0.000 1.055 197 V CA 2.222 64.260 62.300 -0.436 0.000 1.038 197 V CB -0.548 30.843 31.823 -0.720 0.000 0.651 197 V HN 0.387 nan 8.190 nan 0.000 0.450 198 S N -1.178 114.394 115.700 -0.214 0.000 2.370 198 S HA -0.277 4.126 4.470 -0.111 0.000 0.226 198 S C 1.933 176.573 174.600 0.067 0.000 1.033 198 S CA 1.950 60.150 58.200 -0.001 0.000 1.011 198 S CB -0.470 62.760 63.200 0.050 0.000 0.852 198 S HN 0.794 nan 8.310 nan 0.000 0.457 199 H N 0.883 119.910 119.070 -0.071 0.000 2.319 199 H HA -0.076 4.418 4.556 -0.103 0.000 0.299 199 H C 1.939 177.347 175.328 0.134 0.000 1.092 199 H CA 2.127 58.185 56.048 0.017 0.000 1.302 199 H CB -0.365 29.331 29.762 -0.110 0.000 1.373 199 H HN 0.614 nan 8.280 nan 0.000 0.497 200 H N -0.984 118.116 119.070 0.051 0.000 2.423 200 H HA -0.058 4.430 4.556 -0.114 0.000 0.297 200 H C 2.328 177.612 175.328 -0.072 0.000 1.075 200 H CA 0.894 56.960 56.048 0.030 0.000 1.342 200 H CB 0.224 30.055 29.762 0.115 0.000 1.395 200 H HN 0.339 nan 8.280 nan 0.000 0.530 201 I N 0.611 121.067 120.570 -0.189 0.000 2.353 201 I HA -0.226 3.877 4.170 -0.111 0.000 0.248 201 I C 2.111 177.954 176.117 -0.457 0.000 1.119 201 I CA 0.937 61.807 61.300 -0.717 0.000 1.417 201 I CB -0.076 37.198 38.000 -1.210 0.000 1.078 201 I HN 0.253 nan 8.210 nan 0.000 0.421 202 I N 0.538 121.017 120.570 -0.152 0.000 2.226 202 I HA -0.312 3.791 4.170 -0.111 0.000 0.245 202 I C 2.409 178.580 176.117 0.090 0.000 1.100 202 I CA 1.516 62.818 61.300 0.004 0.000 1.374 202 I CB -0.203 37.886 38.000 0.150 0.000 1.057 202 I HN 0.211 nan 8.210 nan 0.000 0.413 203 L N 0.206 121.489 121.223 0.100 0.000 2.072 203 L HA -0.143 4.130 4.340 -0.111 0.000 0.205 203 L C 2.842 179.910 176.870 0.329 0.000 1.079 203 L CA 1.175 56.130 54.840 0.191 0.000 0.752 203 L CB -0.688 41.487 42.059 0.192 0.000 0.906 203 L HN 0.213 nan 8.230 nan 0.000 0.436 204 A N -0.680 122.305 122.820 0.275 0.000 1.902 204 A HA -0.279 3.975 4.320 -0.111 0.000 0.217 204 A C 2.297 180.201 177.584 0.533 0.000 1.181 204 A CA 1.757 54.053 52.037 0.432 0.000 0.623 204 A CB -0.956 18.294 19.000 0.416 0.000 0.818 204 A HN 0.555 nan 8.150 nan 0.000 0.443 205 H N 0.236 119.493 119.070 0.312 0.000 2.290 205 H HA -0.115 4.373 4.556 -0.113 0.000 0.298 205 H C 2.213 177.673 175.328 0.220 0.000 1.087 205 H CA 2.005 58.268 56.048 0.359 0.000 1.291 205 H CB -0.389 29.463 29.762 0.151 0.000 1.369 205 H HN 0.372 nan 8.280 nan 0.000 0.492 206 A N 1.474 124.256 122.820 -0.063 0.000 1.940 206 A HA -0.205 4.049 4.320 -0.111 0.000 0.219 206 A C 2.293 179.776 177.584 -0.168 0.000 1.176 206 A CA 1.570 53.484 52.037 -0.205 0.000 0.631 206 A CB -0.918 18.002 19.000 -0.133 0.000 0.814 206 A HN 0.617 nan 8.150 nan 0.000 0.446 207 H N -0.725 118.357 119.070 0.019 0.000 2.357 207 H HA -0.025 4.495 4.556 -0.060 0.000 0.301 207 H C 2.571 177.930 175.328 0.051 0.000 1.082 207 H CA 1.442 57.520 56.048 0.050 0.000 1.342 207 H CB -0.260 29.565 29.762 0.104 0.000 1.389 207 H HN 0.543 nan 8.280 nan 0.000 0.511 208 A N 0.606 123.545 122.820 0.200 0.000 1.930 208 A HA -0.086 4.168 4.320 -0.111 0.000 0.217 208 A C 2.787 180.432 177.584 0.103 0.000 1.175 208 A CA 1.289 53.404 52.037 0.129 0.000 0.627 208 A CB -0.691 18.386 19.000 0.129 0.000 0.815 208 A HN 0.193 nan 8.150 nan 0.000 0.443 209 V N 0.168 120.048 119.914 -0.057 0.000 2.379 209 V HA -0.227 3.826 4.120 -0.111 0.000 0.245 209 V C 2.521 178.605 176.094 -0.018 0.000 1.044 209 V CA 2.279 64.525 62.300 -0.089 0.000 1.036 209 V CB -0.580 31.079 31.823 -0.273 0.000 0.664 209 V HN 0.709 nan 8.190 nan 0.000 0.453 210 K N -0.001 120.371 120.400 -0.047 0.000 2.057 210 K HA -0.213 4.041 4.320 -0.111 0.000 0.207 210 K C 2.164 178.770 176.600 0.011 0.000 1.049 210 K CA 1.658 57.922 56.287 -0.038 0.000 0.931 210 K CB -0.238 32.215 32.500 -0.078 0.000 0.714 210 K HN 0.339 nan 8.250 nan 0.000 0.440 211 L N 0.642 121.910 121.223 0.075 0.000 2.017 211 L HA -0.192 4.082 4.340 -0.111 0.000 0.208 211 L C 2.141 179.099 176.870 0.146 0.000 1.073 211 L CA 1.792 56.715 54.840 0.140 0.000 0.745 211 L CB -0.960 41.236 42.059 0.228 0.000 0.894 211 L HN 0.275 nan 8.230 nan 0.000 0.432 212 Y N 0.611 120.879 120.300 -0.052 0.000 2.097 212 Y HA -0.268 4.210 4.550 -0.119 0.000 0.282 212 Y C 2.759 178.563 175.900 -0.160 0.000 1.152 212 Y CA 2.196 60.088 58.100 -0.346 0.000 1.136 212 Y CB -0.265 37.766 38.460 -0.716 0.000 0.975 212 Y HN 0.164 nan 8.280 nan 0.000 0.498 213 R N -0.092 120.338 120.500 -0.116 0.000 2.091 213 R HA -0.169 4.105 4.340 -0.111 0.000 0.238 213 R C 1.749 177.941 176.300 -0.179 0.000 1.136 213 R CA 1.676 57.692 56.100 -0.141 0.000 0.959 213 R CB -0.356 29.926 30.300 -0.029 0.000 0.856 213 R HN 0.388 nan 8.270 nan 0.000 0.437 214 D N -0.022 120.297 120.400 -0.136 0.000 2.149 214 D HA -0.095 4.479 4.640 -0.111 0.000 0.201 214 D C 1.259 177.427 176.300 -0.219 0.000 0.972 214 D CA 1.222 55.138 54.000 -0.140 0.000 0.835 214 D CB 0.097 40.843 40.800 -0.091 0.000 0.966 214 D HN 0.346 nan 8.370 nan 0.000 0.476 215 E N -1.868 118.156 120.200 -0.294 0.000 2.490 215 E HA 0.147 4.430 4.350 -0.111 0.000 0.209 215 E C 0.695 176.733 176.600 -0.936 0.000 0.971 215 E CA 0.019 56.075 56.400 -0.573 0.000 0.988 215 E CB 0.573 29.879 29.700 -0.658 0.000 1.029 215 E HN 0.210 nan 8.360 nan 0.000 0.496 216 F N -0.154 119.508 119.950 -0.480 0.000 2.754 216 F HA 0.236 4.693 4.527 -0.117 0.000 0.316 216 F C 1.937 177.323 175.800 -0.689 0.000 0.959 216 F CA -0.261 57.399 58.000 -0.566 0.000 1.148 216 F CB 0.316 38.901 39.000 -0.690 0.000 0.951 216 F HN -0.239 nan 8.300 nan 0.000 0.625 217 K N 1.299 121.209 120.400 -0.816 0.000 2.044 217 K HA -0.258 3.996 4.320 -0.111 0.000 0.210 217 K C 1.987 178.470 176.600 -0.196 0.000 1.049 217 K CA 2.114 58.062 56.287 -0.566 0.000 0.927 217 K CB -0.107 32.154 32.500 -0.399 0.000 0.713 217 K HN 0.307 nan 8.250 nan 0.000 0.443 218 E N 0.495 120.589 120.200 -0.177 0.000 2.051 218 E HA -0.245 4.038 4.350 -0.111 0.000 0.192 218 E C 1.914 178.475 176.600 -0.066 0.000 0.991 218 E CA 1.831 58.173 56.400 -0.095 0.000 0.799 218 E CB 0.044 29.685 29.700 -0.099 0.000 0.748 218 E HN 0.412 nan 8.360 nan 0.000 0.449 219 K N -0.095 120.255 120.400 -0.084 0.000 2.062 219 K HA -0.135 4.118 4.320 -0.111 0.000 0.205 219 K C 1.925 178.533 176.600 0.013 0.000 1.051 219 K CA 1.469 57.734 56.287 -0.038 0.000 0.941 219 K CB -0.075 32.394 32.500 -0.051 0.000 0.719 219 K HN 0.086 nan 8.250 nan 0.000 0.440 220 Q N 0.133 119.952 119.800 0.031 0.000 2.398 220 Q HA 0.127 4.401 4.340 -0.111 0.000 0.204 220 Q C 0.556 176.621 176.000 0.110 0.000 0.932 220 Q CA 0.379 56.245 55.803 0.105 0.000 0.916 220 Q CB 0.532 29.388 28.738 0.197 0.000 1.024 220 Q HN 0.630 nan 8.270 nan 0.000 0.504 221 G N 1.210 110.056 108.800 0.077 0.000 2.305 221 G HA2 -0.246 3.647 3.960 -0.111 0.000 0.287 221 G HA3 -0.246 3.647 3.960 -0.111 0.000 0.287 221 G C 0.221 175.201 174.900 0.133 0.000 1.036 221 G CA 0.153 45.306 45.100 0.087 0.000 0.887 221 G HN 0.495 nan 8.290 nan 0.000 0.505 222 G N -1.222 107.723 108.800 0.243 0.000 2.938 222 G HA2 0.866 4.760 3.960 -0.111 0.000 0.258 222 G HA3 0.866 4.760 3.960 -0.111 0.000 0.258 222 G C -0.260 174.818 174.900 0.296 0.000 1.356 222 G CA 0.052 45.304 45.100 0.252 0.000 1.052 222 G HN 1.135 nan 8.290 nan 0.000 0.550 223 Q N -1.809 118.090 119.800 0.164 0.000 2.456 223 Q HA 0.753 5.026 4.340 -0.111 0.000 0.283 223 Q C -1.706 174.340 176.000 0.077 0.000 1.084 223 Q CA -0.925 54.987 55.803 0.182 0.000 0.801 223 Q CB 2.749 31.620 28.738 0.222 0.000 1.434 223 Q HN 0.578 nan 8.270 nan 0.000 0.419 224 I N 0.233 120.836 120.570 0.055 0.000 2.619 224 I HA 0.818 4.922 4.170 -0.111 0.000 0.292 224 I C -1.159 174.821 176.117 -0.228 0.000 1.100 224 I CA -0.490 60.772 61.300 -0.062 0.000 1.043 224 I CB 2.150 39.938 38.000 -0.353 0.000 1.239 224 I HN 0.924 nan 8.210 nan 0.000 0.420 225 G N 6.339 114.842 108.800 -0.496 0.000 2.721 225 G HA2 0.571 4.464 3.960 -0.111 0.000 0.296 225 G HA3 0.571 4.464 3.960 -0.111 0.000 0.296 225 G C -2.152 172.525 174.900 -0.373 0.000 1.383 225 G CA -0.633 43.964 45.100 -0.838 0.000 0.788 225 G HN 0.664 nan 8.290 nan 0.000 0.500 226 I N -0.359 119.999 120.570 -0.353 0.000 2.646 226 I HA 0.624 4.727 4.170 -0.111 0.000 0.299 226 I C -0.554 175.444 176.117 -0.199 0.000 1.036 226 I CA -0.606 60.565 61.300 -0.215 0.000 1.074 226 I CB 2.407 40.144 38.000 -0.438 0.000 1.258 226 I HN 0.413 nan 8.210 nan 0.000 0.430 227 T N 7.563 122.072 114.554 -0.076 0.000 2.749 227 T HA 0.536 4.819 4.350 -0.111 0.000 0.287 227 T C -0.433 174.222 174.700 -0.075 0.000 0.970 227 T CA -0.312 61.776 62.100 -0.020 0.000 0.980 227 T CB 0.475 69.388 68.868 0.074 0.000 0.924 227 T HN 0.290 nan 8.240 nan 0.000 0.456 228 L N 4.194 125.363 121.223 -0.089 0.000 2.346 228 L HA 0.571 4.845 4.340 -0.111 0.000 0.274 228 L C 0.092 177.031 176.870 0.116 0.000 1.007 228 L CA -1.240 53.574 54.840 -0.044 0.000 0.818 228 L CB 1.683 43.700 42.059 -0.070 0.000 1.284 228 L HN 0.630 nan 8.230 nan 0.000 0.424 229 D N 1.017 121.468 120.400 0.085 0.000 2.229 229 D HA 0.499 5.073 4.640 -0.111 0.000 0.249 229 D C -0.639 175.665 176.300 0.007 0.000 1.027 229 D CA -0.416 53.633 54.000 0.082 0.000 0.923 229 D CB 2.310 43.130 40.800 0.034 0.000 1.174 229 D HN 0.363 nan 8.370 nan 0.000 0.443 230 S N 0.386 116.096 115.700 0.017 0.000 2.579 230 S HA 0.240 4.643 4.470 -0.111 0.000 0.290 230 S C -1.393 173.245 174.600 0.064 0.000 1.123 230 S CA -0.759 57.422 58.200 -0.032 0.000 0.894 230 S CB 0.714 64.037 63.200 0.206 0.000 1.095 230 S HN 0.507 nan 8.310 nan 0.000 0.450 231 H N 1.805 120.972 119.070 0.162 0.000 2.523 231 H HA 0.369 4.859 4.556 -0.109 0.000 0.345 231 H C -0.312 175.201 175.328 0.307 0.000 1.261 231 H CA -0.564 55.617 56.048 0.222 0.000 1.343 231 H CB 0.552 30.338 29.762 0.040 0.000 1.650 231 H HN 0.719 nan 8.280 nan 0.000 0.591 232 W N 1.867 123.356 121.300 0.316 0.000 2.365 232 W HA 0.398 4.991 4.660 -0.113 0.000 0.316 232 W C -1.553 175.094 176.519 0.214 0.000 1.164 232 W CA -0.526 56.961 57.345 0.237 0.000 1.204 232 W CB 0.679 30.319 29.460 0.301 0.000 1.213 232 W HN 0.295 nan 8.180 nan 0.000 0.539 233 L N 7.719 128.514 121.223 -0.714 0.000 2.341 233 L HA 0.528 4.802 4.340 -0.111 0.000 0.278 233 L C -0.270 176.189 176.870 -0.685 0.000 1.005 233 L CA -1.003 53.548 54.840 -0.481 0.000 0.818 233 L CB 1.866 43.759 42.059 -0.276 0.000 1.259 233 L HN 0.305 nan 8.230 nan 0.000 0.418 234 I N 3.546 123.953 120.570 -0.271 0.000 2.465 234 I HA 0.385 4.489 4.170 -0.111 0.000 0.291 234 I C -2.350 173.747 176.117 -0.033 0.000 1.014 234 I CA -2.218 59.003 61.300 -0.133 0.000 1.093 234 I CB 2.507 40.528 38.000 0.036 0.000 1.267 234 I HN 0.264 nan 8.210 nan 0.000 0.431 235 P HA -0.068 nan 4.420 nan 0.000 0.265 235 P C 0.099 177.451 177.300 0.086 0.000 1.193 235 P CA 0.166 63.287 63.100 0.035 0.000 0.765 235 P CB 0.398 32.112 31.700 0.023 0.000 0.823 236 Y N 3.657 123.948 120.300 -0.015 0.000 2.207 236 Y HA -0.207 4.276 4.550 -0.111 0.000 0.287 236 Y C 0.644 176.544 175.900 -0.001 0.000 1.156 236 Y CA 2.054 60.148 58.100 -0.010 0.000 1.182 236 Y CB 0.007 38.458 38.460 -0.016 0.000 0.979 236 Y HN 0.455 nan 8.280 nan 0.000 0.521 237 D N -2.745 117.693 120.400 0.063 0.000 2.752 237 D HA 0.085 4.659 4.640 -0.111 0.000 0.313 237 D C -0.709 175.605 176.300 0.023 0.000 1.225 237 D CA -0.108 53.884 54.000 -0.012 0.000 0.976 237 D CB -0.152 40.654 40.800 0.011 0.000 1.443 237 D HN 0.034 nan 8.370 nan 0.000 0.515 238 D N -0.409 119.999 120.400 0.012 0.000 2.370 238 D HA 0.034 4.608 4.640 -0.111 0.000 0.230 238 D C -0.112 176.202 176.300 0.022 0.000 1.143 238 D CA -0.110 53.900 54.000 0.017 0.000 0.834 238 D CB -0.578 40.227 40.800 0.009 0.000 0.944 238 D HN 0.437 nan 8.370 nan 0.000 0.504 239 T N -2.426 112.148 114.554 0.032 0.000 2.868 239 T HA 0.084 4.367 4.350 -0.111 0.000 0.292 239 T C 0.929 175.645 174.700 0.027 0.000 1.028 239 T CA -0.524 61.594 62.100 0.030 0.000 1.059 239 T CB 1.684 70.575 68.868 0.038 0.000 0.991 239 T HN -0.252 nan 8.240 nan 0.000 0.531 240 D N 1.362 121.775 120.400 0.021 0.000 2.149 240 D HA -0.089 4.485 4.640 -0.111 0.000 0.198 240 D C 2.330 178.642 176.300 0.020 0.000 0.990 240 D CA 1.636 55.648 54.000 0.019 0.000 0.839 240 D CB -0.670 40.138 40.800 0.014 0.000 0.948 240 D HN 0.773 nan 8.370 nan 0.000 0.460 241 A N 0.556 123.388 122.820 0.019 0.000 1.902 241 A HA -0.161 4.092 4.320 -0.111 0.000 0.217 241 A C 2.483 180.081 177.584 0.023 0.000 1.181 241 A CA 1.861 53.908 52.037 0.016 0.000 0.623 241 A CB -0.504 18.502 19.000 0.011 0.000 0.818 241 A HN 0.161 nan 8.150 nan 0.000 0.443 242 S N -0.371 115.351 115.700 0.036 0.000 2.368 242 S HA -0.108 4.295 4.470 -0.111 0.000 0.224 242 S C 1.939 176.559 174.600 0.034 0.000 1.029 242 S CA 1.506 59.735 58.200 0.048 0.000 0.988 242 S CB -0.197 63.056 63.200 0.088 0.000 0.838 242 S HN 0.631 nan 8.310 nan 0.000 0.462 243 K N 0.910 121.327 120.400 0.028 0.000 2.057 243 K HA -0.114 4.139 4.320 -0.111 0.000 0.207 243 K C 2.234 178.846 176.600 0.021 0.000 1.049 243 K CA 1.372 57.671 56.287 0.020 0.000 0.931 243 K CB -0.115 32.397 32.500 0.021 0.000 0.714 243 K HN 0.194 nan 8.250 nan 0.000 0.440 244 E N 1.291 121.507 120.200 0.026 0.000 2.106 244 E HA -0.105 4.179 4.350 -0.111 0.000 0.192 244 E C 1.742 178.364 176.600 0.037 0.000 0.984 244 E CA 1.380 57.799 56.400 0.032 0.000 0.806 244 E CB -0.140 29.577 29.700 0.028 0.000 0.750 244 E HN 0.254 nan 8.360 nan 0.000 0.458 245 A N -0.337 122.499 122.820 0.027 0.000 1.972 245 A HA -0.140 4.114 4.320 -0.111 0.000 0.219 245 A C 2.393 179.992 177.584 0.026 0.000 1.169 245 A CA 1.952 54.004 52.037 0.025 0.000 0.635 245 A CB -0.944 18.062 19.000 0.011 0.000 0.810 245 A HN 0.366 nan 8.150 nan 0.000 0.446 246 T N 0.391 114.953 114.554 0.013 0.000 2.777 246 T HA -0.036 4.247 4.350 -0.111 0.000 0.266 246 T C 1.789 176.489 174.700 0.001 0.000 1.040 246 T CA 1.371 63.462 62.100 -0.015 0.000 1.141 246 T CB -0.326 68.509 68.868 -0.055 0.000 0.868 246 T HN 0.378 nan 8.240 nan 0.000 0.444 247 L N 0.466 121.706 121.223 0.028 0.000 2.056 247 L HA -0.013 4.260 4.340 -0.111 0.000 0.207 247 L C 2.835 179.774 176.870 0.115 0.000 1.078 247 L CA 1.224 56.103 54.840 0.066 0.000 0.749 247 L CB -0.452 41.650 42.059 0.072 0.000 0.901 247 L HN 0.138 nan 8.230 nan 0.000 0.433 248 R N 0.374 120.946 120.500 0.120 0.000 2.081 248 R HA -0.156 4.117 4.340 -0.111 0.000 0.235 248 R C 2.340 178.791 176.300 0.252 0.000 1.131 248 R CA 1.371 57.587 56.100 0.193 0.000 0.960 248 R CB -0.210 30.173 30.300 0.138 0.000 0.856 248 R HN 0.325 nan 8.270 nan 0.000 0.436 249 A N 0.780 123.687 122.820 0.145 0.000 1.902 249 A HA -0.146 4.107 4.320 -0.111 0.000 0.217 249 A C 2.131 179.829 177.584 0.190 0.000 1.181 249 A CA 1.303 53.428 52.037 0.147 0.000 0.623 249 A CB -0.336 18.708 19.000 0.072 0.000 0.818 249 A HN 0.278 nan 8.150 nan 0.000 0.443 250 M N -0.415 119.269 119.600 0.140 0.000 2.213 250 M HA -0.114 4.299 4.480 -0.111 0.000 0.263 250 M C 1.907 178.344 176.300 0.228 0.000 1.062 250 M CA 1.291 56.679 55.300 0.147 0.000 1.105 250 M CB -1.294 31.366 32.600 0.100 0.000 1.385 250 M HN 0.536 nan 8.290 nan 0.000 0.417 251 E N -0.555 119.789 120.200 0.241 0.000 2.047 251 E HA -0.157 4.126 4.350 -0.111 0.000 0.191 251 E C 1.880 178.569 176.600 0.149 0.000 0.987 251 E CA 1.134 57.649 56.400 0.191 0.000 0.799 251 E CB -0.125 29.661 29.700 0.143 0.000 0.752 251 E HN 0.395 nan 8.360 nan 0.000 0.449 252 F N 0.748 120.779 119.950 0.135 0.000 2.365 252 F HA -0.137 4.327 4.527 -0.106 0.000 0.300 252 F C 2.391 178.407 175.800 0.360 0.000 1.090 252 F CA 0.861 58.981 58.000 0.199 0.000 1.408 252 F CB 0.155 39.259 39.000 0.173 0.000 1.060 252 F HN -0.094 nan 8.300 nan 0.000 0.534 253 K N -0.048 120.591 120.400 0.397 0.000 2.121 253 K HA 0.043 4.297 4.320 -0.111 0.000 0.203 253 K C 1.547 178.320 176.600 0.288 0.000 1.041 253 K CA 1.090 57.493 56.287 0.193 0.000 0.969 253 K CB -0.276 32.172 32.500 -0.086 0.000 0.799 253 K HN 0.173 nan 8.250 nan 0.000 0.456 254 L N -0.941 120.458 121.223 0.293 0.000 2.586 254 L HA 0.425 4.699 4.340 -0.111 0.000 0.204 254 L C 1.920 179.020 176.870 0.384 0.000 1.053 254 L CA 1.370 56.436 54.840 0.378 0.000 0.856 254 L CB -0.386 41.902 42.059 0.381 0.000 1.192 254 L HN 0.212 nan 8.230 nan 0.000 0.484 255 G N 1.009 110.009 108.800 0.333 0.000 2.469 255 G HA2 -0.335 3.558 3.960 -0.111 0.000 0.220 255 G HA3 -0.335 3.558 3.960 -0.111 0.000 0.220 255 G C 1.512 176.533 174.900 0.201 0.000 1.136 255 G CA 1.036 46.317 45.100 0.302 0.000 0.759 255 G HN 0.575 nan 8.290 nan 0.000 0.562 256 R N -1.071 119.470 120.500 0.069 0.000 2.341 256 R HA 0.145 4.419 4.340 -0.111 0.000 0.213 256 R C 1.504 177.721 176.300 -0.138 0.000 1.082 256 R CA 1.101 57.154 56.100 -0.079 0.000 1.017 256 R CB -0.353 29.728 30.300 -0.364 0.000 0.860 256 R HN 0.408 nan 8.270 nan 0.000 0.473 257 F N 0.147 120.210 119.950 0.189 0.000 2.537 257 F HA 0.400 4.857 4.527 -0.117 0.000 0.277 257 F C 2.537 178.352 175.800 0.025 0.000 1.013 257 F CA 0.343 58.400 58.000 0.095 0.000 1.332 257 F CB -0.406 38.621 39.000 0.045 0.000 1.108 257 F HN 0.033 nan 8.300 nan 0.000 0.679 258 A N 0.073 123.041 122.820 0.246 0.000 1.930 258 A HA -0.167 4.086 4.320 -0.111 0.000 0.217 258 A C 1.870 179.512 177.584 0.097 0.000 1.175 258 A CA 2.076 54.159 52.037 0.078 0.000 0.627 258 A CB -0.967 17.851 19.000 -0.304 0.000 0.815 258 A HN 0.396 nan 8.150 nan 0.000 0.443 259 N N -0.193 118.628 118.700 0.201 0.000 2.142 259 N HA -0.057 4.617 4.740 -0.111 0.000 0.186 259 N C -1.131 174.444 175.510 0.108 0.000 1.023 259 N CA 1.557 54.757 53.050 0.250 0.000 0.852 259 N CB -0.514 38.124 38.487 0.251 0.000 0.998 259 N HN 0.272 nan 8.380 nan 0.000 0.424 260 P HA -0.040 nan 4.420 nan 0.000 0.214 260 P C 1.168 178.342 177.300 -0.211 0.000 1.162 260 P CA 1.066 64.058 63.100 -0.180 0.000 0.874 260 P CB 0.118 31.663 31.700 -0.259 0.000 0.784 261 I N -2.631 117.820 120.570 -0.198 0.000 2.286 261 I HA -0.251 3.853 4.170 -0.111 0.000 0.248 261 I C 1.895 177.759 176.117 -0.423 0.000 1.115 261 I CA 1.723 62.812 61.300 -0.351 0.000 1.392 261 I CB -0.442 37.246 38.000 -0.520 0.000 1.065 261 I HN -0.020 nan 8.210 nan 0.000 0.418 262 Y N -0.052 120.237 120.300 -0.019 0.000 2.479 262 Y HA 0.097 4.591 4.550 -0.094 0.000 0.283 262 Y C 2.222 178.181 175.900 0.099 0.000 1.109 262 Y CA 0.348 58.493 58.100 0.074 0.000 1.239 262 Y CB 0.118 38.677 38.460 0.165 0.000 1.108 262 Y HN -0.108 nan 8.280 nan 0.000 0.548 263 K N -1.222 119.307 120.400 0.215 0.000 2.399 263 K HA 0.370 4.624 4.320 -0.111 0.000 0.196 263 K C 1.206 177.830 176.600 0.041 0.000 1.103 263 K CA 0.869 57.244 56.287 0.147 0.000 0.986 263 K CB 0.850 33.466 32.500 0.193 0.000 0.952 263 K HN 0.254 nan 8.250 nan 0.000 0.541 264 G N 2.436 111.218 108.800 -0.031 0.000 2.148 264 G HA2 -0.208 3.686 3.960 -0.111 0.000 0.203 264 G HA3 -0.208 3.686 3.960 -0.111 0.000 0.203 264 G C -0.334 174.492 174.900 -0.123 0.000 0.993 264 G CA 0.325 45.358 45.100 -0.111 0.000 0.661 264 G HN 0.368 nan 8.290 nan 0.000 0.518 265 E N -1.097 119.056 120.200 -0.077 0.000 2.388 265 E HA 0.529 4.812 4.350 -0.111 0.000 0.281 265 E C -1.273 175.367 176.600 0.066 0.000 1.046 265 E CA -1.295 55.097 56.400 -0.015 0.000 0.825 265 E CB 0.764 30.494 29.700 0.051 0.000 1.243 265 E HN 0.063 nan 8.360 nan 0.000 0.438 266 Y N 1.556 121.952 120.300 0.160 0.000 2.397 266 Y HA 0.235 4.730 4.550 -0.091 0.000 0.335 266 Y C -1.725 174.200 175.900 0.042 0.000 1.213 266 Y CA -1.597 56.559 58.100 0.094 0.000 1.391 266 Y CB 0.342 38.830 38.460 0.047 0.000 1.293 266 Y HN 0.363 nan 8.280 nan 0.000 0.557 267 P HA 0.032 nan 4.420 nan 0.000 0.272 267 P C -2.226 175.111 177.300 0.061 0.000 1.230 267 P CA -1.311 61.859 63.100 0.118 0.000 0.788 267 P CB 0.959 32.724 31.700 0.108 0.000 0.949 268 P HA -0.136 nan 4.420 nan 0.000 0.214 268 P C 1.435 178.741 177.300 0.010 0.000 1.163 268 P CA 1.704 64.824 63.100 0.033 0.000 0.883 268 P CB 0.048 31.774 31.700 0.044 0.000 0.788 269 R N -0.383 120.136 120.500 0.031 0.000 2.080 269 R HA -0.091 4.182 4.340 -0.111 0.000 0.236 269 R C 2.698 179.010 176.300 0.021 0.000 1.137 269 R CA 1.364 57.501 56.100 0.061 0.000 0.943 269 R CB -1.209 29.175 30.300 0.140 0.000 0.846 269 R HN 0.213 nan 8.270 nan 0.000 0.431 270 I N 1.423 121.910 120.570 -0.137 0.000 2.286 270 I HA -0.292 3.812 4.170 -0.111 0.000 0.248 270 I C 1.744 177.643 176.117 -0.364 0.000 1.115 270 I CA 1.559 62.593 61.300 -0.442 0.000 1.392 270 I CB 0.043 37.487 38.000 -0.926 0.000 1.065 270 I HN 0.141 nan 8.210 nan 0.000 0.418 271 K N 0.537 120.782 120.400 -0.260 0.000 2.057 271 K HA -0.244 4.009 4.320 -0.111 0.000 0.206 271 K C 2.157 178.668 176.600 -0.148 0.000 1.050 271 K CA 1.483 57.637 56.287 -0.222 0.000 0.935 271 K CB -0.240 32.193 32.500 -0.111 0.000 0.715 271 K HN 0.340 nan 8.250 nan 0.000 0.439 272 K N 1.499 121.850 120.400 -0.083 0.000 2.057 272 K HA -0.102 4.152 4.320 -0.111 0.000 0.206 272 K C 2.013 178.589 176.600 -0.038 0.000 1.050 272 K CA 1.072 57.333 56.287 -0.045 0.000 0.935 272 K CB 0.002 32.496 32.500 -0.011 0.000 0.715 272 K HN 0.048 nan 8.250 nan 0.000 0.439 273 I N 0.957 121.520 120.570 -0.012 0.000 2.286 273 I HA -0.218 3.886 4.170 -0.111 0.000 0.245 273 I C 2.029 178.126 176.117 -0.032 0.000 1.104 273 I CA 0.898 62.227 61.300 0.048 0.000 1.397 273 I CB -0.028 38.117 38.000 0.240 0.000 1.072 273 I HN 0.148 nan 8.210 nan 0.000 0.417 274 L N 0.104 121.215 121.223 -0.187 0.000 2.418 274 L HA 0.166 4.440 4.340 -0.111 0.000 0.218 274 L C 1.703 178.429 176.870 -0.240 0.000 1.125 274 L CA 0.423 55.069 54.840 -0.322 0.000 0.835 274 L CB -0.912 40.725 42.059 -0.703 0.000 0.953 274 L HN 0.459 nan 8.230 nan 0.000 0.454 275 G N 1.157 109.845 108.800 -0.187 0.000 2.634 275 G HA2 -0.411 3.482 3.960 -0.111 0.000 0.309 275 G HA3 -0.411 3.482 3.960 -0.111 0.000 0.309 275 G C 0.495 175.299 174.900 -0.159 0.000 1.265 275 G CA 0.607 45.623 45.100 -0.140 0.000 0.998 275 G HN 0.295 nan 8.290 nan 0.000 0.551 276 D N 0.680 121.009 120.400 -0.117 0.000 2.309 276 D HA -0.020 4.553 4.640 -0.111 0.000 0.212 276 D C 2.528 178.748 176.300 -0.132 0.000 0.968 276 D CA 0.856 54.790 54.000 -0.111 0.000 0.882 276 D CB -0.170 40.587 40.800 -0.072 0.000 0.918 276 D HN 0.491 nan 8.370 nan 0.000 0.503 277 R N -0.352 120.059 120.500 -0.148 0.000 2.235 277 R HA 0.015 4.289 4.340 -0.111 0.000 0.213 277 R C 0.406 176.581 176.300 -0.208 0.000 1.059 277 R CA 0.003 56.026 56.100 -0.128 0.000 0.997 277 R CB 0.073 30.321 30.300 -0.086 0.000 0.884 277 R HN 0.058 nan 8.270 nan 0.000 0.462 278 L N 2.118 123.140 121.223 -0.334 0.000 2.255 278 L HA 0.357 4.631 4.340 -0.111 0.000 0.289 278 L C -2.457 174.172 176.870 -0.402 0.000 1.046 278 L CA -2.461 52.111 54.840 -0.447 0.000 0.816 278 L CB 1.015 42.702 42.059 -0.619 0.000 1.197 278 L HN -0.215 nan 8.230 nan 0.000 0.427 279 P HA 0.080 nan 4.420 nan 0.000 0.269 279 P C -1.088 175.903 177.300 -0.514 0.000 1.217 279 P CA -0.006 62.730 63.100 -0.605 0.000 0.783 279 P CB 0.446 31.478 31.700 -1.113 0.000 0.898 280 E N 0.787 120.803 120.200 -0.307 0.000 2.166 280 E HA 0.302 4.586 4.350 -0.111 0.000 0.275 280 E C -0.601 176.011 176.600 0.020 0.000 0.941 280 E CA -0.609 55.739 56.400 -0.087 0.000 0.784 280 E CB 0.576 30.270 29.700 -0.010 0.000 1.115 280 E HN 0.268 nan 8.360 nan 0.000 0.399 281 F N 1.446 121.531 119.950 0.226 0.000 2.459 281 F HA 0.059 4.547 4.527 -0.066 0.000 0.346 281 F C 1.472 177.327 175.800 0.091 0.000 1.128 281 F CA -0.315 57.788 58.000 0.172 0.000 1.268 281 F CB 0.662 39.680 39.000 0.031 0.000 1.161 281 F HN 0.287 nan 8.300 nan 0.000 0.583 282 T N 0.124 114.849 114.554 0.285 0.000 2.847 282 T HA 0.275 4.559 4.350 -0.111 0.000 0.279 282 T C -1.992 172.781 174.700 0.121 0.000 0.984 282 T CA -1.746 60.450 62.100 0.160 0.000 0.988 282 T CB 1.379 70.322 68.868 0.125 0.000 1.040 282 T HN 0.266 nan 8.240 nan 0.000 0.528 283 P HA -0.064 nan 4.420 nan 0.000 0.216 283 P C 1.381 178.689 177.300 0.014 0.000 1.150 283 P CA 1.113 64.236 63.100 0.038 0.000 0.837 283 P CB 0.077 31.794 31.700 0.029 0.000 0.786 284 E N -0.518 119.696 120.200 0.023 0.000 2.152 284 E HA -0.161 4.122 4.350 -0.111 0.000 0.192 284 E C 1.900 178.489 176.600 -0.018 0.000 0.983 284 E CA 0.825 57.227 56.400 0.003 0.000 0.818 284 E CB -0.222 29.489 29.700 0.019 0.000 0.758 284 E HN 0.444 nan 8.360 nan 0.000 0.467 285 E N 0.669 120.881 120.200 0.022 0.000 2.072 285 E HA -0.133 4.150 4.350 -0.111 0.000 0.190 285 E C 2.158 178.651 176.600 -0.179 0.000 0.982 285 E CA 0.633 57.032 56.400 -0.002 0.000 0.803 285 E CB -0.022 29.793 29.700 0.191 0.000 0.755 285 E HN 0.247 nan 8.360 nan 0.000 0.453 286 I N 1.372 121.839 120.570 -0.172 0.000 2.163 286 I HA -0.306 3.798 4.170 -0.111 0.000 0.243 286 I C 2.687 178.658 176.117 -0.243 0.000 1.085 286 I CA 1.340 62.451 61.300 -0.314 0.000 1.347 286 I CB -0.264 37.645 38.000 -0.151 0.000 1.044 286 I HN 0.174 nan 8.210 nan 0.000 0.408 287 E N 1.047 121.160 120.200 -0.145 0.000 2.077 287 E HA -0.280 4.004 4.350 -0.111 0.000 0.193 287 E C 2.228 178.744 176.600 -0.140 0.000 0.989 287 E CA 1.297 57.628 56.400 -0.115 0.000 0.800 287 E CB -0.029 29.627 29.700 -0.074 0.000 0.746 287 E HN 0.336 nan 8.360 nan 0.000 0.452 288 L N 0.245 121.369 121.223 -0.165 0.000 2.027 288 L HA -0.120 4.153 4.340 -0.111 0.000 0.206 288 L C 2.212 178.952 176.870 -0.217 0.000 1.074 288 L CA 1.350 56.073 54.840 -0.196 0.000 0.745 288 L CB -0.345 41.564 42.059 -0.249 0.000 0.898 288 L HN 0.048 nan 8.230 nan 0.000 0.433 289 V N -0.475 119.274 119.914 -0.274 0.000 2.379 289 V HA -0.180 3.874 4.120 -0.111 0.000 0.245 289 V C 1.469 177.411 176.094 -0.253 0.000 1.044 289 V CA 1.046 63.167 62.300 -0.298 0.000 1.036 289 V CB -0.744 30.754 31.823 -0.542 0.000 0.664 289 V HN 0.371 nan 8.190 nan 0.000 0.453 290 K N 0.879 121.134 120.400 -0.243 0.000 2.472 290 K HA 0.204 4.458 4.320 -0.111 0.000 0.280 290 K C 0.997 177.529 176.600 -0.113 0.000 1.028 290 K CA 0.853 57.041 56.287 -0.165 0.000 1.045 290 K CB -0.009 32.415 32.500 -0.128 0.000 0.902 290 K HN 0.511 nan 8.250 nan 0.000 0.478 291 G N 2.956 111.700 108.800 -0.093 0.000 2.176 291 G HA2 -0.278 3.615 3.960 -0.111 0.000 0.252 291 G HA3 -0.278 3.615 3.960 -0.111 0.000 0.252 291 G C 0.239 175.092 174.900 -0.079 0.000 1.024 291 G CA 0.616 45.687 45.100 -0.048 0.000 0.755 291 G HN 0.757 nan 8.290 nan 0.000 0.507 292 S N -1.407 114.210 115.700 -0.138 0.000 2.685 292 S HA 0.635 5.038 4.470 -0.111 0.000 0.240 292 S C 0.423 174.995 174.600 -0.046 0.000 0.967 292 S CA 0.534 58.679 58.200 -0.092 0.000 1.009 292 S CB 0.858 64.012 63.200 -0.077 0.000 0.776 292 S HN 1.202 nan 8.310 nan 0.000 0.467 293 S N 0.441 116.067 115.700 -0.123 0.000 2.736 293 S HA 0.336 4.739 4.470 -0.111 0.000 0.285 293 S C -0.135 174.490 174.600 0.042 0.000 1.163 293 S CA -0.626 57.508 58.200 -0.109 0.000 1.025 293 S CB 1.118 64.127 63.200 -0.318 0.000 1.030 293 S HN 0.208 nan 8.310 nan 0.000 0.486 294 D N 2.650 123.069 120.400 0.031 0.000 2.178 294 D HA 0.104 4.677 4.640 -0.111 0.000 0.202 294 D C 0.470 177.008 176.300 0.397 0.000 0.974 294 D CA 1.411 55.536 54.000 0.208 0.000 0.841 294 D CB 0.004 40.954 40.800 0.250 0.000 0.953 294 D HN 0.595 nan 8.370 nan 0.000 0.478 295 F N -2.396 117.751 119.950 0.329 0.000 2.626 295 F HA 0.487 4.953 4.527 -0.102 0.000 0.311 295 F C -1.226 174.877 175.800 0.506 0.000 1.088 295 F CA -1.904 56.368 58.000 0.454 0.000 0.949 295 F CB 0.848 40.115 39.000 0.445 0.000 1.322 295 F HN -0.296 nan 8.300 nan 0.000 0.461 296 F N 2.341 122.680 119.950 0.647 0.000 2.375 296 F HA 0.657 5.117 4.527 -0.111 0.000 0.362 296 F C 0.584 176.745 175.800 0.601 0.000 1.129 296 F CA -0.514 57.771 58.000 0.474 0.000 1.154 296 F CB 0.463 39.630 39.000 0.278 0.000 1.205 296 F HN 0.849 nan 8.300 nan 0.000 0.513 297 G N 6.751 115.753 108.800 0.337 0.000 2.355 297 G HA2 0.440 4.333 3.960 -0.111 0.000 0.276 297 G HA3 0.440 4.333 3.960 -0.111 0.000 0.276 297 G C -1.705 173.409 174.900 0.356 0.000 1.198 297 G CA -0.442 44.947 45.100 0.481 0.000 0.876 297 G HN 0.650 nan 8.290 nan 0.000 0.478 298 L N 2.050 123.588 121.223 0.524 0.000 2.410 298 L HA 0.615 4.889 4.340 -0.111 0.000 0.270 298 L C -1.289 175.803 176.870 0.370 0.000 0.983 298 L CA -0.956 54.196 54.840 0.521 0.000 0.822 298 L CB 2.212 44.675 42.059 0.675 0.000 1.285 298 L HN 0.340 nan 8.230 nan 0.000 0.409 299 N N 2.461 121.336 118.700 0.292 0.000 2.417 299 N HA 0.655 5.328 4.740 -0.111 0.000 0.274 299 N C -1.156 174.483 175.510 0.216 0.000 0.987 299 N CA -0.311 52.864 53.050 0.209 0.000 0.912 299 N CB 2.009 40.625 38.487 0.215 0.000 1.177 299 N HN 0.675 nan 8.380 nan 0.000 0.490 300 T N 1.040 115.638 114.554 0.073 0.000 2.923 300 T HA 0.522 4.806 4.350 -0.111 0.000 0.311 300 T C -0.783 173.868 174.700 -0.081 0.000 1.183 300 T CA -0.149 62.065 62.100 0.190 0.000 1.020 300 T CB 0.623 69.707 68.868 0.360 0.000 1.165 300 T HN 0.435 nan 8.240 nan 0.000 0.482 301 Y N 1.346 121.900 120.300 0.424 0.000 2.524 301 Y HA 0.431 4.914 4.550 -0.111 0.000 0.276 301 Y C 1.207 177.383 175.900 0.461 0.000 1.155 301 Y CA -0.191 58.152 58.100 0.405 0.000 1.165 301 Y CB 1.332 40.053 38.460 0.436 0.000 1.306 301 Y HN 0.668 nan 8.280 nan 0.000 0.522 302 T N -1.440 113.503 114.554 0.648 0.000 2.648 302 T HA 0.536 4.819 4.350 -0.111 0.000 0.304 302 T C -1.244 173.698 174.700 0.402 0.000 1.312 302 T CA -0.336 62.064 62.100 0.500 0.000 1.023 302 T CB 1.384 70.442 68.868 0.318 0.000 1.612 302 T HN -0.151 nan 8.240 nan 0.000 0.487 303 T N 0.960 115.691 114.554 0.295 0.000 2.893 303 T HA 0.666 4.950 4.350 -0.111 0.000 0.291 303 T C -1.459 173.315 174.700 0.124 0.000 1.028 303 T CA -0.444 61.823 62.100 0.279 0.000 0.995 303 T CB 1.060 70.190 68.868 0.437 0.000 1.051 303 T HN 0.594 nan 8.240 nan 0.000 0.470 304 H N 0.296 119.438 119.070 0.120 0.000 2.821 304 H HA 0.562 5.052 4.556 -0.111 0.000 0.373 304 H C -0.816 174.529 175.328 0.027 0.000 1.165 304 H CA -1.039 55.041 56.048 0.052 0.000 1.154 304 H CB 1.708 31.478 29.762 0.013 0.000 1.765 304 H HN 0.251 nan 8.280 nan 0.000 0.549 305 L N 2.618 123.941 121.223 0.167 0.000 2.307 305 L HA 0.411 4.684 4.340 -0.111 0.000 0.282 305 L C -0.641 176.290 176.870 0.102 0.000 1.051 305 L CA -0.850 54.069 54.840 0.133 0.000 0.804 305 L CB 1.389 43.567 42.059 0.199 0.000 1.197 305 L HN 0.241 nan 8.230 nan 0.000 0.431 306 V N 2.903 122.871 119.914 0.089 0.000 2.495 306 V HA 0.440 4.494 4.120 -0.111 0.000 0.298 306 V C -0.346 175.766 176.094 0.030 0.000 1.031 306 V CA -0.676 61.644 62.300 0.033 0.000 0.871 306 V CB 1.698 33.530 31.823 0.014 0.000 0.988 306 V HN 0.760 nan 8.190 nan 0.000 0.432 307 Q N 1.694 121.453 119.800 -0.068 0.000 2.387 307 Q HA 0.484 4.758 4.340 -0.111 0.000 0.273 307 Q C -1.065 174.889 176.000 -0.076 0.000 1.089 307 Q CA -0.891 54.843 55.803 -0.116 0.000 0.824 307 Q CB 2.653 31.187 28.738 -0.340 0.000 1.367 307 Q HN 0.797 nan 8.270 nan 0.000 0.443 308 D N -0.618 119.751 120.400 -0.051 0.000 2.377 308 D HA 0.397 4.970 4.640 -0.111 0.000 0.245 308 D C 0.687 176.958 176.300 -0.049 0.000 1.196 308 D CA 1.193 55.173 54.000 -0.033 0.000 0.962 308 D CB 0.672 41.461 40.800 -0.018 0.000 1.127 308 D HN 0.670 nan 8.370 nan 0.000 0.471 309 G N -0.149 108.632 108.800 -0.032 0.000 2.141 309 G HA2 -0.077 3.816 3.960 -0.111 0.000 0.231 309 G HA3 -0.077 3.816 3.960 -0.111 0.000 0.231 309 G C 0.597 175.489 174.900 -0.012 0.000 0.984 309 G CA 0.158 45.236 45.100 -0.036 0.000 0.660 309 G HN 0.770 nan 8.290 nan 0.000 0.525 310 G N -0.132 108.682 108.800 0.024 0.000 2.569 310 G HA2 0.567 4.461 3.960 -0.111 0.000 0.249 310 G HA3 0.567 4.461 3.960 -0.111 0.000 0.249 310 G C 1.072 176.071 174.900 0.165 0.000 1.216 310 G CA 0.894 46.023 45.100 0.049 0.000 0.845 310 G HN 1.324 nan 8.290 nan 0.000 0.568 311 S N -0.672 115.107 115.700 0.133 0.000 2.512 311 S HA 0.066 4.470 4.470 -0.111 0.000 0.216 311 S C 0.398 175.118 174.600 0.200 0.000 1.006 311 S CA 0.094 58.420 58.200 0.210 0.000 0.915 311 S CB 0.362 63.616 63.200 0.090 0.000 0.824 311 S HN 0.513 nan 8.310 nan 0.000 0.497 312 D N 2.368 122.778 120.400 0.017 0.000 2.339 312 D HA 0.208 4.781 4.640 -0.111 0.000 0.241 312 D C 0.829 176.826 176.300 -0.505 0.000 1.183 312 D CA -0.183 53.733 54.000 -0.141 0.000 0.859 312 D CB 1.196 41.937 40.800 -0.099 0.000 1.067 312 D HN 0.335 nan 8.370 nan 0.000 0.484 313 E N 3.133 122.930 120.200 -0.671 0.000 2.150 313 E HA -0.121 4.162 4.350 -0.111 0.000 0.193 313 E C 1.637 177.978 176.600 -0.431 0.000 0.985 313 E CA 0.594 56.320 56.400 -1.123 0.000 0.814 313 E CB 0.142 29.522 29.700 -0.532 0.000 0.752 313 E HN 0.614 nan 8.360 nan 0.000 0.466 314 L N 0.072 121.211 121.223 -0.139 0.000 2.265 314 L HA -0.116 4.158 4.340 -0.111 0.000 0.215 314 L C 2.248 179.193 176.870 0.125 0.000 1.117 314 L CA 0.956 55.827 54.840 0.051 0.000 0.782 314 L CB -0.193 41.793 42.059 -0.122 0.000 0.914 314 L HN 0.183 nan 8.230 nan 0.000 0.441 315 A N -0.883 121.899 122.820 -0.064 0.000 2.308 315 A HA 0.398 4.652 4.320 -0.111 0.000 0.217 315 A C 1.579 179.017 177.584 -0.244 0.000 1.216 315 A CA 0.594 52.636 52.037 0.008 0.000 0.864 315 A CB 0.039 19.034 19.000 -0.009 0.000 0.902 315 A HN 0.446 nan 8.150 nan 0.000 0.499 316 G N -1.601 106.717 108.800 -0.804 0.000 2.132 316 G HA2 -0.158 3.735 3.960 -0.111 0.000 0.228 316 G HA3 -0.158 3.735 3.960 -0.111 0.000 0.228 316 G C 0.236 174.738 174.900 -0.662 0.000 1.000 316 G CA -0.267 43.910 45.100 -1.538 0.000 0.693 316 G HN 0.905 nan 8.290 nan 0.000 0.515 317 F N -3.033 116.698 119.950 -0.366 0.000 3.039 317 F HA -0.168 4.293 4.527 -0.111 0.000 0.287 317 F C 1.026 176.731 175.800 -0.159 0.000 0.956 317 F CA 1.278 59.150 58.000 -0.213 0.000 0.971 317 F CB -1.973 36.908 39.000 -0.199 0.000 0.943 317 F HN 1.230 nan 8.300 nan 0.000 0.766 318 V N -2.937 116.960 119.914 -0.027 0.000 3.130 318 V HA 0.790 4.844 4.120 -0.111 0.000 0.310 318 V C -0.200 175.864 176.094 -0.049 0.000 1.158 318 V CA -1.630 60.652 62.300 -0.029 0.000 1.029 318 V CB 2.804 34.609 31.823 -0.031 0.000 1.057 318 V HN 0.099 nan 8.190 nan 0.000 0.436 319 K N 1.849 122.204 120.400 -0.074 0.000 2.323 319 K HA 0.691 4.944 4.320 -0.111 0.000 0.259 319 K C -0.636 175.889 176.600 -0.123 0.000 0.947 319 K CA -0.336 55.886 56.287 -0.108 0.000 0.819 319 K CB 2.067 34.478 32.500 -0.147 0.000 1.109 319 K HN 1.066 nan 8.250 nan 0.000 0.429 320 T N -0.988 113.481 114.554 -0.143 0.000 2.863 320 T HA 0.822 5.106 4.350 -0.111 0.000 0.285 320 T C 0.164 174.675 174.700 -0.315 0.000 1.009 320 T CA -0.837 61.147 62.100 -0.193 0.000 0.989 320 T CB 2.034 70.786 68.868 -0.194 0.000 1.004 320 T HN 0.684 nan 8.240 nan 0.000 0.455 321 G N 0.688 109.306 108.800 -0.304 0.000 2.606 321 G HA2 0.522 4.416 3.960 -0.111 0.000 0.300 321 G HA3 0.522 4.416 3.960 -0.111 0.000 0.300 321 G C -0.826 173.972 174.900 -0.170 0.000 1.360 321 G CA -0.738 44.148 45.100 -0.357 0.000 0.783 321 G HN 1.032 nan 8.290 nan 0.000 0.484 322 H N -2.115 116.986 119.070 0.052 0.000 2.567 322 H HA 0.501 4.990 4.556 -0.111 0.000 0.267 322 H C -0.097 175.277 175.328 0.076 0.000 1.148 322 H CA -0.296 55.810 56.048 0.097 0.000 1.031 322 H CB 0.196 30.037 29.762 0.130 0.000 1.691 322 H HN 0.317 nan 8.280 nan 0.000 0.588 323 T N 1.824 116.404 114.554 0.044 0.000 2.791 323 T HA 0.387 4.671 4.350 -0.111 0.000 0.288 323 T C 0.254 175.034 174.700 0.133 0.000 0.999 323 T CA -0.877 61.285 62.100 0.104 0.000 0.952 323 T CB 1.539 70.444 68.868 0.061 0.000 0.938 323 T HN 0.316 nan 8.240 nan 0.000 0.444 324 R N 1.363 121.902 120.500 0.066 0.000 2.726 324 R HA 0.461 4.734 4.340 -0.111 0.000 0.272 324 R C 1.682 177.943 176.300 -0.065 0.000 1.097 324 R CA -0.402 55.667 56.100 -0.052 0.000 1.198 324 R CB 0.290 30.545 30.300 -0.076 0.000 1.114 324 R HN 0.712 nan 8.270 nan 0.000 0.550 325 A N 1.453 124.091 122.820 -0.303 0.000 1.978 325 A HA -0.214 4.040 4.320 -0.111 0.000 0.220 325 A C 1.305 178.870 177.584 -0.032 0.000 1.170 325 A CA 2.100 54.047 52.037 -0.149 0.000 0.636 325 A CB -0.535 18.291 19.000 -0.290 0.000 0.810 325 A HN 0.853 nan 8.150 nan 0.000 0.448 326 D N -2.631 117.741 120.400 -0.048 0.000 2.340 326 D HA 0.297 4.870 4.640 -0.111 0.000 0.220 326 D C 1.172 177.481 176.300 0.014 0.000 1.039 326 D CA 0.996 54.990 54.000 -0.010 0.000 0.866 326 D CB -0.446 40.345 40.800 -0.015 0.000 0.913 326 D HN 0.773 nan 8.370 nan 0.000 0.523 327 G N 0.136 108.952 108.800 0.027 0.000 2.217 327 G HA2 -0.280 3.613 3.960 -0.111 0.000 0.246 327 G HA3 -0.280 3.613 3.960 -0.111 0.000 0.246 327 G C 0.549 175.481 174.900 0.053 0.000 0.990 327 G CA 0.359 45.487 45.100 0.046 0.000 0.627 327 G HN 0.801 nan 8.290 nan 0.000 0.522 328 T N 0.204 114.783 114.554 0.041 0.000 2.930 328 T HA 0.556 4.840 4.350 -0.111 0.000 0.306 328 T C 0.227 174.971 174.700 0.072 0.000 1.045 328 T CA -0.020 62.110 62.100 0.051 0.000 1.134 328 T CB 1.737 70.629 68.868 0.040 0.000 0.961 328 T HN 0.327 nan 8.240 nan 0.000 0.545 329 Q N 1.865 121.718 119.800 0.089 0.000 2.260 329 Q HA 0.371 4.644 4.340 -0.111 0.000 0.238 329 Q C 1.475 177.534 176.000 0.098 0.000 0.948 329 Q CA -0.588 55.288 55.803 0.122 0.000 0.895 329 Q CB 1.680 30.487 28.738 0.115 0.000 1.218 329 Q HN 0.754 nan 8.270 nan 0.000 0.470 330 L N -0.203 121.079 121.223 0.099 0.000 2.056 330 L HA -0.002 4.271 4.340 -0.111 0.000 0.207 330 L C 1.169 178.133 176.870 0.156 0.000 1.078 330 L CA 1.365 56.222 54.840 0.028 0.000 0.749 330 L CB -0.080 41.937 42.059 -0.070 0.000 0.901 330 L HN 0.755 nan 8.230 nan 0.000 0.433 331 G N -2.145 106.747 108.800 0.153 0.000 2.489 331 G HA2 0.221 4.114 3.960 -0.111 0.000 0.305 331 G HA3 0.221 4.114 3.960 -0.111 0.000 0.305 331 G C -1.088 173.879 174.900 0.112 0.000 1.311 331 G CA -0.584 44.617 45.100 0.167 0.000 0.813 331 G HN -0.212 nan 8.290 nan 0.000 0.480 332 T N 1.651 116.268 114.554 0.105 0.000 2.905 332 T HA 0.213 4.496 4.350 -0.111 0.000 0.299 332 T C 0.511 175.295 174.700 0.139 0.000 1.024 332 T CA 0.631 62.788 62.100 0.094 0.000 1.151 332 T CB 0.294 69.194 68.868 0.053 0.000 0.987 332 T HN 0.463 nan 8.240 nan 0.000 0.535 333 Q N 1.725 121.575 119.800 0.083 0.000 2.340 333 Q HA 0.453 4.727 4.340 -0.111 0.000 0.249 333 Q C 0.621 176.656 176.000 0.058 0.000 0.957 333 Q CA -0.589 55.222 55.803 0.014 0.000 0.882 333 Q CB 0.804 29.517 28.738 -0.041 0.000 1.235 333 Q HN 0.815 nan 8.270 nan 0.000 0.439 334 S N -0.431 115.175 115.700 -0.157 0.000 2.801 334 S HA 0.214 4.618 4.470 -0.111 0.000 0.312 334 S C 0.300 174.649 174.600 -0.418 0.000 1.112 334 S CA -0.653 57.230 58.200 -0.528 0.000 0.943 334 S CB 1.094 63.663 63.200 -1.052 0.000 1.269 334 S HN 0.651 nan 8.310 nan 0.000 0.558 335 D N -0.291 119.800 120.400 -0.514 0.000 2.350 335 D HA 0.116 4.689 4.640 -0.111 0.000 0.216 335 D C 0.066 176.215 176.300 -0.252 0.000 0.968 335 D CA 0.942 54.749 54.000 -0.322 0.000 0.894 335 D CB -0.146 40.461 40.800 -0.322 0.000 0.909 335 D HN 0.469 nan 8.370 nan 0.000 0.520 336 M N -1.168 118.221 119.600 -0.351 0.000 2.243 336 M HA 0.324 4.738 4.480 -0.111 0.000 0.324 336 M C 1.316 177.443 176.300 -0.288 0.000 1.031 336 M CA -0.694 54.446 55.300 -0.266 0.000 0.949 336 M CB 2.337 34.732 32.600 -0.341 0.000 1.615 336 M HN -0.112 nan 8.290 nan 0.000 0.430 337 G N 3.703 112.470 108.800 -0.055 0.000 2.505 337 G HA2 -0.217 3.677 3.960 -0.111 0.000 0.220 337 G HA3 -0.217 3.677 3.960 -0.111 0.000 0.220 337 G C 1.103 176.075 174.900 0.120 0.000 1.145 337 G CA 0.970 46.094 45.100 0.040 0.000 0.761 337 G HN 0.969 nan 8.290 nan 0.000 0.571 338 W N -0.264 121.144 121.300 0.179 0.000 2.465 338 W HA 0.308 4.902 4.660 -0.110 0.000 0.268 338 W C 0.436 177.135 176.519 0.299 0.000 1.242 338 W CA -0.311 57.213 57.345 0.299 0.000 1.248 338 W CB -0.709 28.908 29.460 0.262 0.000 1.118 338 W HN 0.045 nan 8.180 nan 0.000 0.587 339 L N 2.989 123.862 121.223 -0.582 0.000 2.264 339 L HA 0.312 4.585 4.340 -0.111 0.000 0.287 339 L C -0.268 176.491 176.870 -0.186 0.000 1.039 339 L CA -0.053 54.442 54.840 -0.576 0.000 0.829 339 L CB 0.867 42.197 42.059 -1.214 0.000 1.211 339 L HN -0.118 nan 8.230 nan 0.000 0.427 340 Q N 2.329 122.168 119.800 0.066 0.000 2.348 340 Q HA 0.390 4.664 4.340 -0.111 0.000 0.271 340 Q C -0.691 175.530 176.000 0.369 0.000 1.067 340 Q CA -0.884 55.020 55.803 0.169 0.000 0.839 340 Q CB 2.522 31.317 28.738 0.095 0.000 1.354 340 Q HN 0.471 nan 8.270 nan 0.000 0.447 341 T N 2.084 116.874 114.554 0.394 0.000 2.799 341 T HA 0.155 4.439 4.350 -0.111 0.000 0.296 341 T C -1.081 173.862 174.700 0.405 0.000 0.947 341 T CA 0.436 62.794 62.100 0.430 0.000 1.141 341 T CB -0.130 68.853 68.868 0.192 0.000 0.891 341 T HN 0.363 nan 8.240 nan 0.000 0.533 342 Y N 2.301 122.758 120.300 0.261 0.000 2.517 342 Y HA 0.432 4.915 4.550 -0.111 0.000 0.328 342 Y C 1.024 176.762 175.900 -0.269 0.000 1.130 342 Y CA -1.049 57.083 58.100 0.054 0.000 1.280 342 Y CB 0.262 38.812 38.460 0.151 0.000 1.101 342 Y HN 0.687 nan 8.280 nan 0.000 0.610 343 G N 3.191 111.515 108.800 -0.792 0.000 2.476 343 G HA2 -0.231 3.662 3.960 -0.111 0.000 0.218 343 G HA3 -0.231 3.662 3.960 -0.111 0.000 0.218 343 G C -0.778 173.547 174.900 -0.958 0.000 1.164 343 G CA 1.097 45.484 45.100 -1.188 0.000 0.768 343 G HN 0.499 nan 8.290 nan 0.000 0.560 344 P HA -0.101 nan 4.420 nan 0.000 0.216 344 P C 2.118 178.734 177.300 -1.139 0.000 1.150 344 P CA 1.800 64.219 63.100 -1.135 0.000 0.843 344 P CB -0.442 30.680 31.700 -0.965 0.000 0.787 345 G N -1.223 107.284 108.800 -0.488 0.000 2.422 345 G HA2 -0.291 3.603 3.960 -0.111 0.000 0.218 345 G HA3 -0.291 3.603 3.960 -0.111 0.000 0.218 345 G C 1.356 176.174 174.900 -0.136 0.000 1.146 345 G CA 0.243 45.342 45.100 -0.002 0.000 0.769 345 G HN 0.168 nan 8.290 nan 0.000 0.547 346 F N 1.652 121.380 119.950 -0.369 0.000 2.102 346 F HA 0.016 4.476 4.527 -0.112 0.000 0.298 346 F C 2.577 178.182 175.800 -0.324 0.000 1.105 346 F CA 1.461 59.318 58.000 -0.238 0.000 1.239 346 F CB -0.442 38.338 39.000 -0.368 0.000 0.991 346 F HN 0.134 nan 8.300 nan 0.000 0.474 347 R N -0.487 119.621 120.500 -0.654 0.000 2.073 347 R HA -0.215 4.059 4.340 -0.111 0.000 0.234 347 R C 2.494 178.522 176.300 -0.453 0.000 1.134 347 R CA 2.292 57.956 56.100 -0.727 0.000 0.952 347 R CB -0.907 28.793 30.300 -0.999 0.000 0.850 347 R HN 0.497 nan 8.270 nan 0.000 0.433 348 W N 0.351 121.303 121.300 -0.579 0.000 2.363 348 W HA -0.176 4.417 4.660 -0.112 0.000 0.296 348 W C 2.064 178.006 176.519 -0.961 0.000 1.212 348 W CA -0.507 56.303 57.345 -0.893 0.000 1.260 348 W CB -0.199 28.362 29.460 -1.499 0.000 1.131 348 W HN 0.211 nan 8.180 nan 0.000 0.530 349 L N 0.611 121.535 121.223 -0.498 0.000 2.056 349 L HA -0.125 4.149 4.340 -0.111 0.000 0.207 349 L C 2.136 179.073 176.870 0.112 0.000 1.078 349 L CA 1.781 56.630 54.840 0.015 0.000 0.749 349 L CB -0.959 41.308 42.059 0.348 0.000 0.901 349 L HN 0.012 nan 8.230 nan 0.000 0.433 350 L N -0.469 120.725 121.223 -0.049 0.000 2.046 350 L HA -0.225 4.049 4.340 -0.111 0.000 0.208 350 L C 2.424 179.325 176.870 0.052 0.000 1.077 350 L CA 1.399 56.214 54.840 -0.042 0.000 0.747 350 L CB -0.830 41.080 42.059 -0.249 0.000 0.896 350 L HN 0.404 nan 8.230 nan 0.000 0.432 351 N N -0.562 118.166 118.700 0.046 0.000 2.084 351 N HA -0.248 4.425 4.740 -0.111 0.000 0.190 351 N C 1.885 177.489 175.510 0.156 0.000 1.030 351 N CA 1.560 54.686 53.050 0.127 0.000 0.849 351 N CB -0.297 38.260 38.487 0.116 0.000 1.012 351 N HN 0.315 nan 8.380 nan 0.000 0.423 352 Y N 2.192 122.513 120.300 0.034 0.000 2.097 352 Y HA -0.165 4.319 4.550 -0.110 0.000 0.282 352 Y C 2.334 178.238 175.900 0.007 0.000 1.152 352 Y CA 1.493 59.643 58.100 0.083 0.000 1.136 352 Y CB -0.521 38.115 38.460 0.292 0.000 0.975 352 Y HN -0.031 nan 8.280 nan 0.000 0.498 353 L N -0.772 120.514 121.223 0.104 0.000 2.046 353 L HA -0.258 4.016 4.340 -0.111 0.000 0.208 353 L C 2.616 179.400 176.870 -0.145 0.000 1.077 353 L CA 1.663 56.422 54.840 -0.136 0.000 0.747 353 L CB -0.933 40.987 42.059 -0.231 0.000 0.896 353 L HN 0.575 nan 8.230 nan 0.000 0.432 354 W N 1.844 123.039 121.300 -0.175 0.000 2.355 354 W HA -0.291 4.302 4.660 -0.111 0.000 0.309 354 W C 2.496 178.927 176.519 -0.147 0.000 1.206 354 W CA 1.590 58.867 57.345 -0.114 0.000 1.284 354 W CB 0.073 29.500 29.460 -0.055 0.000 1.145 354 W HN 0.060 nan 8.180 nan 0.000 0.502 355 K N 1.113 121.312 120.400 -0.335 0.000 2.057 355 K HA -0.086 4.168 4.320 -0.111 0.000 0.206 355 K C 2.160 178.438 176.600 -0.536 0.000 1.050 355 K CA 2.238 58.239 56.287 -0.477 0.000 0.935 355 K CB -0.874 31.464 32.500 -0.270 0.000 0.715 355 K HN 0.061 nan 8.250 nan 0.000 0.439 356 A N -0.735 121.679 122.820 -0.677 0.000 1.897 356 A HA -0.066 4.188 4.320 -0.111 0.000 0.215 356 A C 1.442 178.472 177.584 -0.924 0.000 1.181 356 A CA 1.386 52.856 52.037 -0.943 0.000 0.620 356 A CB -0.556 17.544 19.000 -1.501 0.000 0.821 356 A HN 0.424 nan 8.150 nan 0.000 0.443 357 Y N -1.714 118.401 120.300 -0.307 0.000 2.445 357 Y HA 0.258 4.741 4.550 -0.111 0.000 0.247 357 Y C 0.530 176.315 175.900 -0.192 0.000 1.129 357 Y CA -0.627 57.323 58.100 -0.250 0.000 1.251 357 Y CB 0.007 38.185 38.460 -0.470 0.000 1.176 357 Y HN 0.437 nan 8.280 nan 0.000 0.522 358 D N 0.887 121.139 120.400 -0.246 0.000 2.751 358 D HA -0.187 4.387 4.640 -0.111 0.000 0.233 358 D C -0.720 175.627 176.300 0.078 0.000 1.149 358 D CA 0.743 54.501 54.000 -0.403 0.000 0.682 358 D CB -0.468 40.136 40.800 -0.326 0.000 1.068 358 D HN -0.004 nan 8.370 nan 0.000 0.429 359 K N -0.015 120.618 120.400 0.387 0.000 2.426 359 K HA 0.516 4.769 4.320 -0.111 0.000 0.251 359 K C -2.615 174.405 176.600 0.700 0.000 0.941 359 K CA -1.996 54.638 56.287 0.578 0.000 0.808 359 K CB 1.540 34.368 32.500 0.547 0.000 1.265 359 K HN -0.109 nan 8.250 nan 0.000 0.432 360 P HA 0.009 nan 4.420 nan 0.000 0.262 360 P C -0.458 177.115 177.300 0.455 0.000 1.182 360 P CA -0.121 63.188 63.100 0.347 0.000 0.761 360 P CB 0.418 32.303 31.700 0.307 0.000 0.795 361 V N 5.472 125.541 119.914 0.259 0.000 2.465 361 V HA 0.201 4.254 4.120 -0.111 0.000 0.279 361 V C -0.306 175.909 176.094 0.202 0.000 1.045 361 V CA -0.038 62.487 62.300 0.376 0.000 0.938 361 V CB 0.141 32.127 31.823 0.271 0.000 0.986 361 V HN 0.419 nan 8.190 nan 0.000 0.467 362 Y N 2.675 123.233 120.300 0.431 0.000 2.338 362 Y HA 0.416 4.900 4.550 -0.111 0.000 0.328 362 Y C 0.120 176.261 175.900 0.402 0.000 0.965 362 Y CA -0.790 57.503 58.100 0.322 0.000 1.208 362 Y CB 1.934 40.528 38.460 0.224 0.000 1.132 362 Y HN 0.376 nan 8.280 nan 0.000 0.469 363 V N 3.752 123.964 119.914 0.498 0.000 2.364 363 V HA -0.030 4.023 4.120 -0.111 0.000 0.252 363 V C 1.024 177.369 176.094 0.418 0.000 1.075 363 V CA 0.504 63.091 62.300 0.478 0.000 1.033 363 V CB -0.172 31.996 31.823 0.575 0.000 1.116 363 V HN 0.998 nan 8.190 nan 0.000 0.488 364 T N 0.927 115.699 114.554 0.364 0.000 3.118 364 T HA 0.139 4.422 4.350 -0.111 0.000 0.260 364 T C 0.419 175.245 174.700 0.210 0.000 1.139 364 T CA 0.374 62.605 62.100 0.217 0.000 1.085 364 T CB 0.074 69.016 68.868 0.123 0.000 0.934 364 T HN 0.692 nan 8.240 nan 0.000 0.518 365 E N 0.361 120.674 120.200 0.187 0.000 2.388 365 E HA 0.507 4.790 4.350 -0.111 0.000 0.289 365 E C -1.713 174.813 176.600 -0.124 0.000 0.944 365 E CA -0.808 55.689 56.400 0.162 0.000 0.792 365 E CB 1.665 31.496 29.700 0.218 0.000 1.239 365 E HN 0.172 nan 8.360 nan 0.000 0.412 366 N N 1.055 119.679 118.700 -0.126 0.000 2.718 366 N HA 0.545 5.219 4.740 -0.111 0.000 0.260 366 N C -1.418 174.193 175.510 0.169 0.000 1.089 366 N CA -0.150 52.727 53.050 -0.288 0.000 1.021 366 N CB 1.899 40.250 38.487 -0.226 0.000 1.618 366 N HN 0.638 nan 8.380 nan 0.000 0.554 367 G N 0.835 109.737 108.800 0.169 0.000 2.619 367 G HA2 0.615 4.508 3.960 -0.111 0.000 0.305 367 G HA3 0.615 4.508 3.960 -0.111 0.000 0.305 367 G C -2.206 172.680 174.900 -0.022 0.000 1.330 367 G CA -0.593 44.711 45.100 0.339 0.000 0.789 367 G HN 0.396 nan 8.290 nan 0.000 0.487 368 F N 1.171 120.964 119.950 -0.263 0.000 2.596 368 F HA 0.716 5.177 4.527 -0.111 0.000 0.311 368 F C -2.593 172.841 175.800 -0.609 0.000 1.116 368 F CA -2.066 55.530 58.000 -0.674 0.000 0.957 368 F CB 3.384 41.670 39.000 -1.190 0.000 1.250 368 F HN 0.261 nan 8.300 nan 0.000 0.444 369 P HA 0.263 nan 4.420 nan 0.000 0.295 369 P C -0.978 175.669 177.300 -1.089 0.000 1.397 369 P CA -0.275 62.034 63.100 -1.319 0.000 0.903 369 P CB 1.775 32.502 31.700 -1.621 0.000 1.028 370 V N 4.729 124.323 119.914 -0.534 0.000 2.617 370 V HA -0.085 3.968 4.120 -0.111 0.000 0.304 370 V C 1.364 177.310 176.094 -0.246 0.000 1.040 370 V CA 0.309 62.475 62.300 -0.222 0.000 1.149 370 V CB -0.312 31.521 31.823 0.018 0.000 0.914 370 V HN 0.544 nan 8.190 nan 0.000 0.487 371 K N 4.151 124.438 120.400 -0.187 0.000 2.436 371 K HA 0.270 4.523 4.320 -0.111 0.000 0.282 371 K C 1.192 177.748 176.600 -0.074 0.000 1.044 371 K CA 0.878 57.078 56.287 -0.144 0.000 1.028 371 K CB -0.116 32.328 32.500 -0.093 0.000 0.919 371 K HN 1.101 nan 8.250 nan 0.000 0.474 372 G N 3.240 111.998 108.800 -0.069 0.000 2.155 372 G HA2 -0.332 3.561 3.960 -0.111 0.000 0.257 372 G HA3 -0.332 3.561 3.960 -0.111 0.000 0.257 372 G C 0.623 175.517 174.900 -0.010 0.000 0.983 372 G CA 0.659 45.743 45.100 -0.027 0.000 0.676 372 G HN 0.864 nan 8.290 nan 0.000 0.528 373 E N -0.093 120.094 120.200 -0.023 0.000 2.204 373 E HA -0.174 4.110 4.350 -0.111 0.000 0.195 373 E C 2.147 178.774 176.600 0.046 0.000 0.990 373 E CA 1.229 57.636 56.400 0.011 0.000 0.821 373 E CB -0.148 29.552 29.700 -0.000 0.000 0.750 373 E HN 0.559 nan 8.360 nan 0.000 0.477 374 N N 0.751 119.477 118.700 0.043 0.000 2.364 374 N HA -0.142 4.532 4.740 -0.111 0.000 0.183 374 N C 0.892 176.449 175.510 0.079 0.000 1.022 374 N CA 1.419 54.517 53.050 0.080 0.000 0.883 374 N CB 0.091 38.628 38.487 0.082 0.000 0.965 374 N HN 0.159 nan 8.380 nan 0.000 0.438 375 D N -0.472 119.960 120.400 0.054 0.000 2.349 375 D HA 0.038 4.612 4.640 -0.111 0.000 0.215 375 D C 0.038 176.364 176.300 0.043 0.000 1.016 375 D CA 0.185 54.214 54.000 0.047 0.000 0.870 375 D CB 0.382 41.202 40.800 0.032 0.000 0.917 375 D HN 0.332 nan 8.370 nan 0.000 0.524 376 L N 2.900 124.151 121.223 0.047 0.000 2.326 376 L HA 0.275 4.548 4.340 -0.111 0.000 0.278 376 L C -1.909 174.978 176.870 0.028 0.000 1.092 376 L CA -1.694 53.165 54.840 0.032 0.000 0.810 376 L CB 0.772 42.846 42.059 0.025 0.000 1.153 376 L HN -0.220 nan 8.230 nan 0.000 0.439 377 P HA -0.005 nan 4.420 nan 0.000 0.274 377 P C 0.836 178.061 177.300 -0.125 0.000 1.237 377 P CA -0.341 62.738 63.100 -0.034 0.000 0.793 377 P CB 1.614 33.296 31.700 -0.029 0.000 0.977 378 V N 1.762 121.524 119.914 -0.253 0.000 2.317 378 V HA -0.274 3.779 4.120 -0.111 0.000 0.251 378 V C 2.442 178.370 176.094 -0.277 0.000 1.065 378 V CA 2.703 64.689 62.300 -0.523 0.000 1.049 378 V CB -1.074 30.426 31.823 -0.539 0.000 0.651 378 V HN 0.750 nan 8.190 nan 0.000 0.450 379 E N -0.690 119.417 120.200 -0.155 0.000 2.204 379 E HA -0.303 3.981 4.350 -0.111 0.000 0.195 379 E C 1.907 178.467 176.600 -0.067 0.000 0.990 379 E CA 1.849 58.194 56.400 -0.092 0.000 0.821 379 E CB -0.410 29.254 29.700 -0.060 0.000 0.750 379 E HN 0.797 nan 8.360 nan 0.000 0.477 380 Q N 0.093 119.853 119.800 -0.065 0.000 2.297 380 Q HA 0.220 4.494 4.340 -0.111 0.000 0.203 380 Q C 2.230 178.214 176.000 -0.027 0.000 0.931 380 Q CA 0.770 56.552 55.803 -0.034 0.000 0.885 380 Q CB 0.128 28.854 28.738 -0.021 0.000 0.991 380 Q HN 0.391 nan 8.270 nan 0.000 0.498 381 A N 1.040 123.831 122.820 -0.049 0.000 1.972 381 A HA -0.140 4.113 4.320 -0.111 0.000 0.219 381 A C 2.286 179.874 177.584 0.006 0.000 1.169 381 A CA 1.573 53.605 52.037 -0.007 0.000 0.635 381 A CB -0.823 18.184 19.000 0.012 0.000 0.810 381 A HN 0.309 nan 8.150 nan 0.000 0.446 382 V N -2.154 117.740 119.914 -0.033 0.000 2.594 382 V HA -0.107 3.947 4.120 -0.111 0.000 0.253 382 V C 0.292 176.400 176.094 0.024 0.000 1.069 382 V CA 1.651 63.953 62.300 0.003 0.000 1.082 382 V CB -0.786 31.027 31.823 -0.017 0.000 0.680 382 V HN 0.403 nan 8.190 nan 0.000 0.469 383 D N 2.756 123.164 120.400 0.013 0.000 2.994 383 D HA 0.126 4.699 4.640 -0.111 0.000 0.240 383 D C 0.002 176.318 176.300 0.028 0.000 1.195 383 D CA 0.134 54.145 54.000 0.019 0.000 0.957 383 D CB 0.010 40.815 40.800 0.008 0.000 1.105 383 D HN 0.751 nan 8.370 nan 0.000 0.477 384 D N -0.157 120.271 120.400 0.047 0.000 2.671 384 D HA -0.034 4.540 4.640 -0.111 0.000 0.228 384 D C 0.985 177.312 176.300 0.045 0.000 1.102 384 D CA -0.242 53.795 54.000 0.062 0.000 1.044 384 D CB 0.167 41.026 40.800 0.099 0.000 1.113 384 D HN -0.124 nan 8.370 nan 0.000 0.480 385 T N 0.555 115.120 114.554 0.018 0.000 2.624 385 T HA -0.226 4.058 4.350 -0.111 0.000 0.268 385 T C 1.059 175.729 174.700 -0.051 0.000 1.041 385 T CA 1.728 63.818 62.100 -0.018 0.000 1.159 385 T CB -0.122 68.736 68.868 -0.017 0.000 0.863 385 T HN 0.334 nan 8.240 nan 0.000 0.434 386 D N 0.270 120.656 120.400 -0.022 0.000 2.178 386 D HA -0.065 4.509 4.640 -0.111 0.000 0.201 386 D C 2.199 178.323 176.300 -0.294 0.000 0.980 386 D CA 0.830 54.763 54.000 -0.110 0.000 0.842 386 D CB -0.312 40.538 40.800 0.083 0.000 0.948 386 D HN 0.346 nan 8.370 nan 0.000 0.472 387 R N 0.508 120.981 120.500 -0.044 0.000 2.090 387 R HA -0.079 4.195 4.340 -0.111 0.000 0.228 387 R C 2.075 178.374 176.300 -0.002 0.000 1.110 387 R CA 0.977 57.076 56.100 -0.001 0.000 0.973 387 R CB 0.114 30.549 30.300 0.225 0.000 0.869 387 R HN 0.200 nan 8.270 nan 0.000 0.440 388 Q N -0.298 119.487 119.800 -0.025 0.000 2.079 388 Q HA -0.073 4.200 4.340 -0.111 0.000 0.200 388 Q C 2.135 177.928 176.000 -0.344 0.000 0.974 388 Q CA 1.547 57.260 55.803 -0.149 0.000 0.840 388 Q CB -0.084 28.549 28.738 -0.177 0.000 0.898 388 Q HN 0.395 nan 8.270 nan 0.000 0.430 389 A N 0.333 122.988 122.820 -0.276 0.000 1.902 389 A HA -0.220 4.033 4.320 -0.111 0.000 0.217 389 A C 1.905 179.329 177.584 -0.267 0.000 1.181 389 A CA 1.278 53.145 52.037 -0.283 0.000 0.623 389 A CB -0.840 18.025 19.000 -0.226 0.000 0.818 389 A HN 0.499 nan 8.150 nan 0.000 0.443 390 Y N -0.999 119.023 120.300 -0.464 0.000 2.097 390 Y HA -0.288 4.195 4.550 -0.111 0.000 0.282 390 Y C 2.234 177.979 175.900 -0.258 0.000 1.152 390 Y CA 2.253 60.066 58.100 -0.478 0.000 1.136 390 Y CB -0.474 37.447 38.460 -0.897 0.000 0.975 390 Y HN 0.358 nan 8.280 nan 0.000 0.498 391 Y N 0.480 120.806 120.300 0.043 0.000 2.274 391 Y HA -0.205 4.278 4.550 -0.111 0.000 0.290 391 Y C 2.773 178.588 175.900 -0.141 0.000 1.145 391 Y CA 1.703 59.835 58.100 0.054 0.000 1.203 391 Y CB -0.673 37.931 38.460 0.239 0.000 0.984 391 Y HN 0.146 nan 8.280 nan 0.000 0.533 392 R N 0.458 120.809 120.500 -0.248 0.000 2.073 392 R HA -0.169 4.104 4.340 -0.111 0.000 0.234 392 R C 1.453 177.597 176.300 -0.260 0.000 1.134 392 R CA 2.083 57.990 56.100 -0.323 0.000 0.952 392 R CB -0.269 29.748 30.300 -0.473 0.000 0.850 392 R HN 0.226 nan 8.270 nan 0.000 0.433 393 D N -0.424 119.830 120.400 -0.245 0.000 2.117 393 D HA -0.156 4.418 4.640 -0.111 0.000 0.198 393 D C 1.773 177.868 176.300 -0.340 0.000 0.982 393 D CA 1.303 55.130 54.000 -0.288 0.000 0.828 393 D CB -0.369 40.255 40.800 -0.294 0.000 0.967 393 D HN 0.301 nan 8.370 nan 0.000 0.464 394 Y N 0.980 121.027 120.300 -0.422 0.000 2.263 394 Y HA -0.112 4.372 4.550 -0.111 0.000 0.292 394 Y C 2.705 178.474 175.900 -0.219 0.000 1.130 394 Y CA 1.377 59.311 58.100 -0.276 0.000 1.179 394 Y CB -0.908 37.270 38.460 -0.469 0.000 0.998 394 Y HN 0.048 nan 8.280 nan 0.000 0.532 395 T N -2.136 112.169 114.554 -0.415 0.000 2.867 395 T HA -0.180 4.104 4.350 -0.111 0.000 0.268 395 T C 1.709 175.890 174.700 -0.864 0.000 1.057 395 T CA 1.445 62.916 62.100 -1.049 0.000 1.136 395 T CB -0.209 67.326 68.868 -2.221 0.000 0.874 395 T HN 0.177 nan 8.240 nan 0.000 0.466 396 E N 2.333 122.189 120.200 -0.574 0.000 2.072 396 E HA 0.089 4.372 4.350 -0.111 0.000 0.191 396 E C 2.320 178.742 176.600 -0.297 0.000 0.985 396 E CA 1.385 57.587 56.400 -0.330 0.000 0.801 396 E CB -0.930 28.614 29.700 -0.261 0.000 0.750 396 E HN 0.578 nan 8.360 nan 0.000 0.452 397 A N 0.622 123.245 122.820 -0.329 0.000 1.933 397 A HA -0.131 4.123 4.320 -0.111 0.000 0.218 397 A C 2.222 179.576 177.584 -0.383 0.000 1.175 397 A CA 1.571 53.378 52.037 -0.384 0.000 0.628 397 A CB -0.833 17.929 19.000 -0.397 0.000 0.814 397 A HN 0.402 nan 8.150 nan 0.000 0.444 398 L N -0.792 120.251 121.223 -0.301 0.000 2.017 398 L HA -0.107 4.166 4.340 -0.111 0.000 0.208 398 L C 2.224 178.964 176.870 -0.216 0.000 1.073 398 L CA 2.118 56.790 54.840 -0.279 0.000 0.745 398 L CB -0.608 41.379 42.059 -0.120 0.000 0.894 398 L HN 0.314 nan 8.230 nan 0.000 0.432 399 L N -0.338 120.786 121.223 -0.165 0.000 2.012 399 L HA -0.244 4.029 4.340 -0.111 0.000 0.210 399 L C 2.529 179.317 176.870 -0.137 0.000 1.073 399 L CA 1.934 56.711 54.840 -0.106 0.000 0.748 399 L CB -0.731 41.320 42.059 -0.014 0.000 0.891 399 L HN 0.478 nan 8.230 nan 0.000 0.431 400 Q N -0.803 118.899 119.800 -0.164 0.000 2.050 400 Q HA -0.168 4.105 4.340 -0.111 0.000 0.202 400 Q C 2.294 178.208 176.000 -0.142 0.000 0.980 400 Q CA 1.605 57.319 55.803 -0.149 0.000 0.840 400 Q CB -0.471 28.157 28.738 -0.183 0.000 0.898 400 Q HN 0.673 nan 8.270 nan 0.000 0.424 401 A N 0.500 123.203 122.820 -0.196 0.000 1.892 401 A HA -0.178 4.076 4.320 -0.111 0.000 0.218 401 A C 2.294 179.799 177.584 -0.133 0.000 1.188 401 A CA 1.754 53.688 52.037 -0.172 0.000 0.631 401 A CB -0.745 18.098 19.000 -0.262 0.000 0.822 401 A HN 0.203 nan 8.150 nan 0.000 0.447 402 V N -0.103 119.725 119.914 -0.144 0.000 2.251 402 V HA -0.176 3.877 4.120 -0.111 0.000 0.237 402 V C 2.979 179.010 176.094 -0.105 0.000 1.040 402 V CA 2.322 64.543 62.300 -0.131 0.000 1.005 402 V CB -1.578 30.171 31.823 -0.125 0.000 0.645 402 V HN 0.773 nan 8.190 nan 0.000 0.458 403 T N -1.212 113.282 114.554 -0.101 0.000 2.759 403 T HA -0.278 4.006 4.350 -0.111 0.000 0.269 403 T C 1.649 176.313 174.700 -0.060 0.000 1.042 403 T CA 2.218 64.271 62.100 -0.079 0.000 1.140 403 T CB -0.170 68.648 68.868 -0.084 0.000 0.864 403 T HN 0.624 nan 8.240 nan 0.000 0.455 404 E N 0.743 120.906 120.200 -0.061 0.000 2.052 404 E HA -0.065 4.218 4.350 -0.111 0.000 0.192 404 E C 1.854 178.441 176.600 -0.021 0.000 0.958 404 E CA 0.539 56.916 56.400 -0.039 0.000 0.835 404 E CB 0.103 29.779 29.700 -0.040 0.000 0.811 404 E HN 0.311 nan 8.360 nan 0.000 0.462 405 D N -0.320 120.069 120.400 -0.019 0.000 2.178 405 D HA -0.065 4.508 4.640 -0.111 0.000 0.201 405 D C 1.146 177.457 176.300 0.018 0.000 0.980 405 D CA 1.638 55.646 54.000 0.013 0.000 0.842 405 D CB -0.076 40.741 40.800 0.029 0.000 0.948 405 D HN 0.502 nan 8.370 nan 0.000 0.472 406 G N -0.208 108.580 108.800 -0.021 0.000 2.134 406 G HA2 -0.109 3.785 3.960 -0.111 0.000 0.209 406 G HA3 -0.109 3.785 3.960 -0.111 0.000 0.209 406 G C 0.308 175.151 174.900 -0.095 0.000 0.993 406 G CA 0.160 45.245 45.100 -0.026 0.000 0.669 406 G HN 0.626 nan 8.290 nan 0.000 0.519 407 A N 0.190 122.923 122.820 -0.144 0.000 2.366 407 A HA 0.544 4.798 4.320 -0.111 0.000 0.272 407 A C 0.330 177.559 177.584 -0.592 0.000 1.135 407 A CA 0.199 52.051 52.037 -0.309 0.000 0.804 407 A CB 0.547 19.488 19.000 -0.099 0.000 1.064 407 A HN 0.326 nan 8.150 nan 0.000 0.499 408 D N 2.806 122.447 120.400 -1.265 0.000 2.435 408 D HA 0.331 4.905 4.640 -0.111 0.000 0.230 408 D C -0.802 175.221 176.300 -0.461 0.000 1.215 408 D CA 0.331 53.743 54.000 -0.980 0.000 0.947 408 D CB 0.156 39.941 40.800 -1.691 0.000 1.048 408 D HN 0.110 nan 8.370 nan 0.000 0.512 409 V N 5.468 125.247 119.914 -0.225 0.000 2.487 409 V HA 0.407 4.461 4.120 -0.111 0.000 0.298 409 V C 1.130 177.226 176.094 0.004 0.000 1.028 409 V CA -0.701 61.565 62.300 -0.057 0.000 0.860 409 V CB 1.875 33.736 31.823 0.065 0.000 0.991 409 V HN 0.406 nan 8.190 nan 0.000 0.427 410 R N 2.505 122.794 120.500 -0.352 0.000 2.476 410 R HA 0.472 4.746 4.340 -0.111 0.000 0.276 410 R C 0.595 176.168 176.300 -1.212 0.000 0.941 410 R CA 0.190 55.927 56.100 -0.605 0.000 1.088 410 R CB 1.551 31.447 30.300 -0.672 0.000 1.216 410 R HN 0.795 nan 8.270 nan 0.000 0.533 411 G N 0.188 108.383 108.800 -1.009 0.000 2.720 411 G HA2 0.405 4.299 3.960 -0.111 0.000 0.295 411 G HA3 0.405 4.299 3.960 -0.111 0.000 0.295 411 G C -2.286 172.537 174.900 -0.129 0.000 1.437 411 G CA -0.403 44.194 45.100 -0.838 0.000 0.886 411 G HN 0.071 nan 8.290 nan 0.000 0.509 412 Y N 0.806 120.916 120.300 -0.317 0.000 2.362 412 Y HA 0.697 5.180 4.550 -0.111 0.000 0.326 412 Y C -1.865 173.863 175.900 -0.286 0.000 1.083 412 Y CA -1.351 56.799 58.100 0.084 0.000 1.073 412 Y CB 1.520 40.272 38.460 0.486 0.000 1.211 412 Y HN 0.443 nan 8.280 nan 0.000 0.433 413 F N 4.278 124.037 119.950 -0.318 0.000 2.493 413 F HA 0.639 5.100 4.527 -0.110 0.000 0.329 413 F C 0.722 176.375 175.800 -0.245 0.000 1.126 413 F CA -0.990 56.870 58.000 -0.234 0.000 0.937 413 F CB 2.131 41.058 39.000 -0.121 0.000 1.146 413 F HN 0.690 nan 8.300 nan 0.000 0.442 414 G N 2.539 111.367 108.800 0.047 0.000 2.390 414 G HA2 0.151 4.044 3.960 -0.111 0.000 0.270 414 G HA3 0.151 4.044 3.960 -0.111 0.000 0.270 414 G C -1.604 173.626 174.900 0.549 0.000 1.211 414 G CA -0.380 44.920 45.100 0.335 0.000 0.842 414 G HN 0.715 nan 8.290 nan 0.000 0.519 415 W N 3.370 124.930 121.300 0.433 0.000 2.329 415 W HA 0.617 5.210 4.660 -0.111 0.000 0.312 415 W C -0.586 176.221 176.519 0.482 0.000 1.054 415 W CA -0.821 56.748 57.345 0.373 0.000 1.245 415 W CB 1.637 31.254 29.460 0.261 0.000 1.255 415 W HN 0.510 nan 8.180 nan 0.000 0.436 416 S N 4.016 119.732 115.700 0.026 0.000 2.697 416 S HA 0.317 4.720 4.470 -0.111 0.000 0.289 416 S C 0.352 174.852 174.600 -0.166 0.000 1.149 416 S CA -0.657 57.259 58.200 -0.473 0.000 0.850 416 S CB 1.446 63.834 63.200 -1.353 0.000 1.151 416 S HN 0.529 nan 8.310 nan 0.000 0.491 417 L N 2.083 123.187 121.223 -0.198 0.000 2.083 417 L HA 0.350 4.623 4.340 -0.111 0.000 0.209 417 L C -0.195 176.551 176.870 -0.206 0.000 1.083 417 L CA 1.900 56.565 54.840 -0.291 0.000 0.752 417 L CB -0.383 41.614 42.059 -0.103 0.000 0.899 417 L HN 0.613 nan 8.230 nan 0.000 0.433 418 L N -1.008 120.116 121.223 -0.165 0.000 2.371 418 L HA 0.403 4.676 4.340 -0.111 0.000 0.262 418 L C -0.716 176.124 176.870 -0.051 0.000 1.006 418 L CA -1.253 53.527 54.840 -0.099 0.000 0.818 418 L CB 1.350 43.359 42.059 -0.084 0.000 1.354 418 L HN -0.232 nan 8.230 nan 0.000 0.415 419 D N 1.608 122.000 120.400 -0.013 0.000 2.443 419 D HA 0.255 4.828 4.640 -0.111 0.000 0.239 419 D C -0.540 175.873 176.300 0.188 0.000 1.136 419 D CA 0.506 54.558 54.000 0.088 0.000 0.879 419 D CB 0.857 41.663 40.800 0.011 0.000 1.195 419 D HN 0.670 nan 8.370 nan 0.000 0.443 420 N N -0.686 118.179 118.700 0.275 0.000 3.439 420 N HA 0.237 4.911 4.740 -0.111 0.000 0.313 420 N C -1.332 174.278 175.510 0.168 0.000 1.598 420 N CA -0.885 52.341 53.050 0.294 0.000 0.830 420 N CB 0.192 38.740 38.487 0.102 0.000 1.849 420 N HN 0.189 nan 8.380 nan 0.000 0.598 421 F N 1.022 120.818 119.950 -0.257 0.000 2.490 421 F HA 0.276 4.737 4.527 -0.111 0.000 0.357 421 F C 0.664 176.057 175.800 -0.678 0.000 1.166 421 F CA -0.386 57.114 58.000 -0.833 0.000 1.116 421 F CB 0.331 38.819 39.000 -0.853 0.000 1.171 421 F HN 0.633 nan 8.300 nan 0.000 0.576 422 E N 7.206 126.893 120.200 -0.855 0.000 2.392 422 E HA 0.163 4.447 4.350 -0.111 0.000 0.307 422 E C -0.114 176.071 176.600 -0.691 0.000 1.505 422 E CA -0.018 56.030 56.400 -0.587 0.000 1.716 422 E CB -0.552 29.105 29.700 -0.071 0.000 1.450 422 E HN 0.705 nan 8.360 nan 0.000 0.484 423 W N 0.753 121.377 121.300 -1.127 0.000 2.259 423 W HA -0.476 4.119 4.660 -0.109 0.000 0.293 423 W C 1.849 178.083 176.519 -0.474 0.000 1.351 423 W CA 1.045 57.811 57.345 -0.966 0.000 1.295 423 W CB -1.689 27.294 29.460 -0.794 0.000 0.892 423 W HN 0.311 nan 8.180 nan 0.000 0.520 424 A N 0.088 123.143 122.820 0.391 0.000 2.125 424 A HA -0.146 4.108 4.320 -0.111 0.000 0.219 424 A C 1.620 179.356 177.584 0.253 0.000 1.156 424 A CA 1.959 54.291 52.037 0.492 0.000 0.671 424 A CB -0.585 18.869 19.000 0.756 0.000 0.794 424 A HN 0.503 nan 8.150 nan 0.000 0.459 425 E N -0.769 119.510 120.200 0.131 0.000 2.478 425 E HA 0.239 4.522 4.350 -0.111 0.000 0.194 425 E C 1.396 177.961 176.600 -0.058 0.000 1.045 425 E CA 0.549 56.994 56.400 0.075 0.000 0.868 425 E CB -0.201 29.568 29.700 0.114 0.000 0.885 425 E HN 0.648 nan 8.360 nan 0.000 0.505 426 G N 1.267 109.897 108.800 -0.284 0.000 2.552 426 G HA2 -0.349 3.545 3.960 -0.111 0.000 0.265 426 G HA3 -0.349 3.545 3.960 -0.111 0.000 0.265 426 G C 0.300 174.927 174.900 -0.455 0.000 1.234 426 G CA 0.324 45.209 45.100 -0.358 0.000 0.944 426 G HN 0.294 nan 8.290 nan 0.000 0.568 427 Y N 1.111 121.401 120.300 -0.017 0.000 2.490 427 Y HA 0.207 4.691 4.550 -0.110 0.000 0.281 427 Y C 2.615 178.539 175.900 0.040 0.000 1.174 427 Y CA 1.184 59.265 58.100 -0.032 0.000 1.295 427 Y CB 0.126 38.461 38.460 -0.207 0.000 1.062 427 Y HN 0.341 nan 8.280 nan 0.000 0.522 428 K N 0.107 120.583 120.400 0.126 0.000 2.209 428 K HA -0.021 4.232 4.320 -0.111 0.000 0.204 428 K C 0.201 176.839 176.600 0.062 0.000 1.048 428 K CA 0.496 56.844 56.287 0.101 0.000 0.940 428 K CB -0.309 32.236 32.500 0.074 0.000 0.729 428 K HN -0.023 nan 8.250 nan 0.000 0.451 429 V N 3.186 123.128 119.914 0.046 0.000 2.385 429 V HA 0.186 4.239 4.120 -0.111 0.000 0.269 429 V C 0.030 176.152 176.094 0.047 0.000 1.043 429 V CA -0.703 61.597 62.300 -0.001 0.000 0.906 429 V CB 1.036 32.883 31.823 0.040 0.000 0.995 429 V HN 0.120 nan 8.190 nan 0.000 0.467 430 R N 4.501 124.972 120.500 -0.048 0.000 2.229 430 R HA 0.368 4.641 4.340 -0.111 0.000 0.332 430 R C -0.367 175.885 176.300 -0.080 0.000 0.989 430 R CA -0.185 55.925 56.100 0.017 0.000 0.842 430 R CB 0.878 31.190 30.300 0.020 0.000 1.119 430 R HN 0.633 nan 8.270 nan 0.000 0.456 431 F N -0.068 119.942 119.950 0.100 0.000 2.706 431 F HA 0.224 4.685 4.527 -0.109 0.000 0.308 431 F C 1.684 177.564 175.800 0.132 0.000 1.095 431 F CA -0.233 57.861 58.000 0.157 0.000 1.244 431 F CB 0.717 39.939 39.000 0.371 0.000 1.063 431 F HN 0.589 nan 8.300 nan 0.000 0.582 432 G N 0.205 109.134 108.800 0.216 0.000 2.569 432 G HA2 0.336 4.230 3.960 -0.111 0.000 0.249 432 G HA3 0.336 4.230 3.960 -0.111 0.000 0.249 432 G C 0.875 175.858 174.900 0.137 0.000 1.216 432 G CA 0.095 45.263 45.100 0.113 0.000 0.845 432 G HN 0.121 nan 8.290 nan 0.000 0.568 433 V N -1.873 118.078 119.914 0.061 0.000 3.647 433 V HA 0.322 4.375 4.120 -0.111 0.000 0.279 433 V C 0.601 176.712 176.094 0.029 0.000 1.314 433 V CA 0.399 62.734 62.300 0.060 0.000 1.125 433 V CB -0.511 31.273 31.823 -0.064 0.000 0.907 433 V HN 0.441 nan 8.190 nan 0.000 0.434 434 T N 1.742 116.316 114.554 0.033 0.000 2.840 434 T HA 0.367 4.650 4.350 -0.111 0.000 0.287 434 T C -0.759 173.971 174.700 0.049 0.000 0.991 434 T CA -0.145 61.996 62.100 0.069 0.000 0.964 434 T CB 1.362 70.261 68.868 0.051 0.000 0.954 434 T HN 0.521 nan 8.240 nan 0.000 0.438 435 H N 2.854 121.912 119.070 -0.020 0.000 2.652 435 H HA 0.497 4.987 4.556 -0.111 0.000 0.349 435 H C -1.183 174.070 175.328 -0.126 0.000 1.099 435 H CA -0.025 55.987 56.048 -0.060 0.000 1.417 435 H CB 0.755 30.490 29.762 -0.045 0.000 1.457 435 H HN 0.309 nan 8.280 nan 0.000 0.568 436 V N 5.591 125.019 119.914 -0.810 0.000 2.531 436 V HA 0.058 4.111 4.120 -0.111 0.000 0.301 436 V C -0.009 175.493 176.094 -0.986 0.000 1.034 436 V CA -0.939 60.938 62.300 -0.704 0.000 0.865 436 V CB 1.737 33.158 31.823 -0.669 0.000 0.995 436 V HN 0.772 nan 8.190 nan 0.000 0.424 437 D N 3.163 123.279 120.400 -0.474 0.000 2.359 437 D HA 0.207 4.781 4.640 -0.111 0.000 0.230 437 D C 0.286 176.402 176.300 -0.306 0.000 1.118 437 D CA -0.214 53.629 54.000 -0.262 0.000 0.844 437 D CB 1.136 41.931 40.800 -0.008 0.000 1.059 437 D HN 0.494 nan 8.370 nan 0.000 0.493 438 Y N 2.100 122.325 120.300 -0.125 0.000 2.574 438 Y HA -0.051 4.432 4.550 -0.111 0.000 0.294 438 Y C 2.013 177.842 175.900 -0.117 0.000 1.142 438 Y CA 0.680 58.684 58.100 -0.160 0.000 1.314 438 Y CB 0.098 38.408 38.460 -0.249 0.000 0.991 438 Y HN 0.516 nan 8.280 nan 0.000 0.555 439 E N -1.155 119.066 120.200 0.035 0.000 2.385 439 E HA -0.057 4.227 4.350 -0.111 0.000 0.194 439 E C 1.609 178.206 176.600 -0.005 0.000 1.013 439 E CA 1.386 57.795 56.400 0.015 0.000 0.866 439 E CB 0.097 29.807 29.700 0.017 0.000 0.832 439 E HN 0.525 nan 8.360 nan 0.000 0.500 440 T N -3.546 110.996 114.554 -0.020 0.000 2.986 440 T HA 0.032 4.316 4.350 -0.111 0.000 0.264 440 T C 0.765 175.439 174.700 -0.042 0.000 0.964 440 T CA -0.309 61.774 62.100 -0.027 0.000 0.895 440 T CB 0.655 69.509 68.868 -0.024 0.000 1.163 440 T HN -0.165 nan 8.240 nan 0.000 0.517 441 Q N 0.189 119.952 119.800 -0.063 0.000 2.416 441 Q HA -0.157 4.117 4.340 -0.111 0.000 0.235 441 Q C 0.000 175.944 176.000 -0.094 0.000 0.773 441 Q CA 0.912 56.665 55.803 -0.083 0.000 1.286 441 Q CB -1.754 26.954 28.738 -0.049 0.000 1.556 441 Q HN 0.760 nan 8.270 nan 0.000 0.650 442 K N 1.304 121.657 120.400 -0.078 0.000 2.412 442 K HA 0.206 4.459 4.320 -0.111 0.000 0.281 442 K C -0.167 176.397 176.600 -0.060 0.000 1.027 442 K CA -0.009 56.243 56.287 -0.058 0.000 0.989 442 K CB 0.493 32.975 32.500 -0.029 0.000 0.935 442 K HN -0.095 nan 8.250 nan 0.000 0.475 443 R N 1.943 122.407 120.500 -0.060 0.000 2.265 443 R HA 0.271 4.544 4.340 -0.111 0.000 0.319 443 R C -0.982 175.317 176.300 -0.002 0.000 1.006 443 R CA -0.142 55.927 56.100 -0.050 0.000 0.880 443 R CB 1.870 32.117 30.300 -0.088 0.000 1.077 443 R HN 0.484 nan 8.270 nan 0.000 0.454 444 T N 5.896 120.484 114.554 0.057 0.000 2.906 444 T HA 0.360 4.643 4.350 -0.111 0.000 0.302 444 T C -2.571 172.186 174.700 0.095 0.000 1.002 444 T CA -1.623 60.514 62.100 0.061 0.000 0.988 444 T CB 1.790 70.682 68.868 0.040 0.000 0.972 444 T HN 0.254 nan 8.240 nan 0.000 0.447 445 P HA 0.154 nan 4.420 nan 0.000 0.265 445 P C -0.160 177.207 177.300 0.112 0.000 1.193 445 P CA -0.151 63.054 63.100 0.176 0.000 0.765 445 P CB 0.594 32.453 31.700 0.264 0.000 0.823 446 K N 2.167 122.627 120.400 0.100 0.000 2.109 446 K HA 0.258 4.511 4.320 -0.111 0.000 0.243 446 K C 1.243 177.891 176.600 0.080 0.000 1.006 446 K CA -0.695 55.643 56.287 0.085 0.000 0.917 446 K CB 0.844 33.406 32.500 0.103 0.000 1.081 446 K HN 0.252 nan 8.250 nan 0.000 0.468 447 K N 0.530 120.978 120.400 0.080 0.000 2.280 447 K HA -0.139 4.115 4.320 -0.111 0.000 0.202 447 K C 1.960 178.638 176.600 0.130 0.000 1.047 447 K CA 1.613 57.954 56.287 0.090 0.000 0.942 447 K CB -0.058 32.486 32.500 0.073 0.000 0.739 447 K HN 0.612 nan 8.250 nan 0.000 0.457 448 S N 0.870 116.659 115.700 0.148 0.000 2.399 448 S HA -0.118 4.285 4.470 -0.111 0.000 0.231 448 S C 2.240 176.952 174.600 0.187 0.000 1.022 448 S CA 0.908 59.246 58.200 0.230 0.000 0.983 448 S CB -0.207 63.181 63.200 0.314 0.000 0.803 448 S HN 0.301 nan 8.310 nan 0.000 0.480 449 A N 1.919 124.769 122.820 0.050 0.000 1.930 449 A HA -0.099 4.154 4.320 -0.111 0.000 0.217 449 A C 2.235 179.775 177.584 -0.074 0.000 1.175 449 A CA 1.502 53.449 52.037 -0.150 0.000 0.627 449 A CB -0.716 18.000 19.000 -0.473 0.000 0.815 449 A HN 0.656 nan 8.150 nan 0.000 0.443 450 E N -1.118 119.101 120.200 0.031 0.000 2.072 450 E HA -0.189 4.095 4.350 -0.111 0.000 0.191 450 E C 1.811 178.463 176.600 0.086 0.000 0.985 450 E CA 1.269 57.711 56.400 0.070 0.000 0.801 450 E CB -0.265 29.492 29.700 0.094 0.000 0.750 450 E HN 0.574 nan 8.360 nan 0.000 0.452 451 F N 1.582 121.543 119.950 0.019 0.000 2.102 451 F HA -0.177 4.284 4.527 -0.111 0.000 0.298 451 F C 2.066 177.868 175.800 0.003 0.000 1.105 451 F CA 1.410 59.424 58.000 0.023 0.000 1.239 451 F CB -0.349 38.669 39.000 0.031 0.000 0.991 451 F HN -0.020 nan 8.300 nan 0.000 0.474 452 L N -0.623 120.522 121.223 -0.130 0.000 2.046 452 L HA -0.221 4.053 4.340 -0.111 0.000 0.208 452 L C 2.564 179.205 176.870 -0.382 0.000 1.077 452 L CA 1.424 56.093 54.840 -0.284 0.000 0.747 452 L CB -0.884 41.156 42.059 -0.032 0.000 0.896 452 L HN 0.122 nan 8.230 nan 0.000 0.432 453 S N -0.502 115.111 115.700 -0.145 0.000 2.356 453 S HA -0.230 4.174 4.470 -0.111 0.000 0.223 453 S C 2.035 176.553 174.600 -0.137 0.000 1.032 453 S CA 1.453 59.635 58.200 -0.029 0.000 1.005 453 S CB -0.269 63.054 63.200 0.205 0.000 0.867 453 S HN 0.344 nan 8.310 nan 0.000 0.449 454 R N -0.567 119.841 120.500 -0.153 0.000 2.075 454 R HA -0.129 4.145 4.340 -0.111 0.000 0.232 454 R C 2.136 178.260 176.300 -0.292 0.000 1.126 454 R CA 1.430 57.425 56.100 -0.175 0.000 0.963 454 R CB -0.370 29.857 30.300 -0.122 0.000 0.858 454 R HN 0.518 nan 8.270 nan 0.000 0.435 455 W N 0.230 121.147 121.300 -0.638 0.000 2.355 455 W HA -0.148 4.445 4.660 -0.111 0.000 0.309 455 W C 1.473 177.652 176.519 -0.566 0.000 1.206 455 W CA 1.441 58.381 57.345 -0.675 0.000 1.284 455 W CB -0.343 28.404 29.460 -1.189 0.000 1.145 455 W HN 0.033 nan 8.180 nan 0.000 0.502 456 F N 0.758 120.444 119.950 -0.439 0.000 2.325 456 F HA -0.075 4.385 4.527 -0.110 0.000 0.299 456 F C 2.298 177.811 175.800 -0.477 0.000 1.090 456 F CA 1.711 59.349 58.000 -0.604 0.000 1.392 456 F CB -0.951 37.265 39.000 -1.306 0.000 1.053 456 F HN -0.210 nan 8.300 nan 0.000 0.521 457 K N 0.935 121.199 120.400 -0.227 0.000 2.057 457 K HA -0.140 4.114 4.320 -0.111 0.000 0.206 457 K C 1.617 178.058 176.600 -0.265 0.000 1.050 457 K CA 1.634 57.837 56.287 -0.139 0.000 0.935 457 K CB -0.252 32.195 32.500 -0.088 0.000 0.715 457 K HN 0.264 nan 8.250 nan 0.000 0.439 458 E N -1.177 118.756 120.200 -0.445 0.000 2.435 458 E HA -0.048 4.236 4.350 -0.111 0.000 0.195 458 E C 0.658 176.669 176.600 -0.982 0.000 1.029 458 E CA 0.447 56.458 56.400 -0.649 0.000 0.865 458 E CB 0.174 29.442 29.700 -0.721 0.000 0.833 458 E HN 0.419 nan 8.360 nan 0.000 0.510 459 H N -0.600 118.012 119.070 -0.762 0.000 2.674 459 H HA 0.304 4.794 4.556 -0.111 0.000 0.274 459 H C -0.059 174.959 175.328 -0.517 0.000 1.121 459 H CA 0.068 55.609 56.048 -0.845 0.000 1.132 459 H CB 0.907 29.636 29.762 -1.722 0.000 1.606 459 H HN 0.026 nan 8.280 nan 0.000 0.558 460 I N 1.814 122.237 120.570 -0.245 0.000 2.436 460 I HA 0.065 4.168 4.170 -0.111 0.000 0.289 460 I C 0.191 176.259 176.117 -0.080 0.000 1.010 460 I CA -0.964 60.286 61.300 -0.084 0.000 1.098 460 I CB 2.549 40.596 38.000 0.079 0.000 1.266 460 I HN -0.094 nan 8.210 nan 0.000 0.434 461 E N 6.100 126.265 120.200 -0.059 0.000 2.608 461 E HA -0.048 4.236 4.350 -0.111 0.000 0.259 461 E C -0.112 176.473 176.600 -0.025 0.000 0.951 461 E CA 0.591 56.960 56.400 -0.052 0.000 0.945 461 E CB 0.493 30.176 29.700 -0.029 0.000 0.916 461 E HN 0.359 nan 8.360 nan 0.000 0.477 462 E N 0.000 120.176 120.200 -0.040 0.000 2.725 462 E HA 0.000 4.284 4.350 -0.111 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