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 3enh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MICLGLEGTA EKTGVGIVTS DGEVLFNKTI MXXXXXXXXX XXEAADHHAE DATA SEQUENCE TFPKLIKEAF EVVDKNEIDL IAFSQGPGLG PSLRVTATVA RTLSLTLKKP DATA SEQUENCE IIGVNHCIAH IEIGKLTTEA EDPLTLYVSG GNTQVIAYVS KKYRVFGETL DATA SEQUENCE DIAVGNCLDQ FARYVNLPHP GGPYIEELAR KGKKLVDLPY TVKGMDIAFS DATA SEQUENCE GLLTAAMRAY DAGERLEDIC YSLQEYAFSM LTEITERALA HTNKGEVMLV DATA SEQUENCE GGVAANNRLR EMLKAMCEGQ NVDFYVPPKE FCGDNGAMIA WLGLLMHKXX DATA SEQUENCE XXXXXXXTKI IPNYRTDMVE VNWIXXXXXX XXXXXXXXXX XEADIKRDSY DATA SEQUENCE LDFDVIIKER VKKGYRDERL DENIRKSRTA REARYLALVK DFGIPAPYIF DATA SEQUENCE DVDLDNKRIM MSYINGKLAK DVIEDNLDIA YKIGEIVGKL HKNDVIHNDL DATA SEQUENCE TTSNFIFDKD LYIIDFGLGK ISNLDEDKAV DLIVFKKAVL STHHEKFDEI DATA SEQUENCE WERFLEGYKS VYDRWEIILE LMKDVERRAR YV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 I N 0.035 120.593 120.570 -0.021 0.000 2.882 2 I HA 0.664 4.836 4.170 0.003 0.000 0.286 2 I C -0.311 175.804 176.117 -0.003 0.000 1.139 2 I CA -0.175 61.127 61.300 0.002 0.000 1.379 2 I CB 1.145 39.161 38.000 0.028 0.000 1.410 2 I HN 0.695 nan 8.210 nan 0.000 0.594 3 C N 6.535 125.845 119.300 0.016 0.000 2.783 3 C HA 0.744 5.206 4.460 0.003 0.000 0.312 3 C C -0.727 174.292 174.990 0.047 0.000 1.182 3 C CA -0.930 58.097 59.018 0.015 0.000 1.432 3 C CB 0.846 28.575 27.740 -0.019 0.000 1.933 3 C HN 1.109 nan 8.230 nan 0.000 0.473 4 L N 5.051 126.306 121.223 0.052 0.000 2.322 4 L HA 0.902 5.244 4.340 0.003 0.000 0.279 4 L C 0.199 177.110 176.870 0.068 0.000 1.036 4 L CA 0.270 55.146 54.840 0.060 0.000 0.807 4 L CB 1.492 43.576 42.059 0.042 0.000 1.226 4 L HN 0.991 nan 8.230 nan 0.000 0.433 5 G N 5.001 113.851 108.800 0.083 0.000 2.524 5 G HA2 0.624 4.587 3.960 0.003 0.000 0.310 5 G HA3 0.624 4.587 3.960 0.003 0.000 0.310 5 G C -1.571 173.408 174.900 0.132 0.000 1.279 5 G CA -0.715 44.444 45.100 0.099 0.000 0.974 5 G HN 0.586 nan 8.290 nan 0.000 0.484 6 L N 1.055 122.368 121.223 0.151 0.000 2.333 6 L HA 0.518 4.860 4.340 0.003 0.000 0.280 6 L C -0.482 176.557 176.870 0.280 0.000 1.004 6 L CA -0.912 54.051 54.840 0.206 0.000 0.820 6 L CB 2.093 44.135 42.059 -0.029 0.000 1.247 6 L HN 0.520 nan 8.230 nan 0.000 0.416 7 E N 2.186 122.616 120.200 0.382 0.000 2.145 7 E HA 0.624 4.976 4.350 0.003 0.000 0.270 7 E C -0.037 176.763 176.600 0.333 0.000 0.906 7 E CA -0.486 56.097 56.400 0.305 0.000 0.761 7 E CB 1.783 31.620 29.700 0.227 0.000 1.116 7 E HN 0.621 nan 8.360 nan 0.000 0.408 8 G N 2.867 111.775 108.800 0.179 0.000 5.338 8 G HA2 0.014 3.976 3.960 0.003 0.000 0.198 8 G HA3 0.014 3.976 3.960 0.003 0.000 0.198 8 G C 0.576 175.341 174.900 -0.226 0.000 0.708 8 G CA 0.077 45.068 45.100 -0.182 0.000 0.626 8 G HN 0.567 nan 8.290 nan 0.000 0.419 9 T N -2.945 111.560 114.554 -0.081 0.000 2.896 9 T HA 0.462 4.814 4.350 0.003 0.000 0.263 9 T C 1.765 176.456 174.700 -0.015 0.000 1.050 9 T CA 1.740 63.778 62.100 -0.103 0.000 1.140 9 T CB 0.431 69.099 68.868 -0.333 0.000 0.877 9 T HN 0.631 nan 8.240 nan 0.000 0.457 10 A N 2.281 125.136 122.820 0.058 0.000 2.290 10 A HA 0.551 4.873 4.320 0.003 0.000 0.204 10 A C 1.713 179.420 177.584 0.204 0.000 2.001 10 A CA 0.474 52.578 52.037 0.111 0.000 1.643 10 A CB -0.128 18.897 19.000 0.042 0.000 1.293 10 A HN 0.442 nan 8.150 nan 0.000 0.474 11 E N -0.099 120.152 120.200 0.085 0.000 2.399 11 E HA 0.253 4.605 4.350 0.003 0.000 0.205 11 E C 0.079 176.598 176.600 -0.135 0.000 0.906 11 E CA -0.063 56.290 56.400 -0.078 0.000 0.998 11 E CB 0.053 29.689 29.700 -0.108 0.000 1.002 11 E HN 0.320 nan 8.360 nan 0.000 0.501 12 K N 1.453 121.875 120.400 0.037 0.000 2.201 12 K HA 0.310 4.632 4.320 0.003 0.000 0.278 12 K C -0.847 175.871 176.600 0.196 0.000 1.027 12 K CA -0.279 56.044 56.287 0.061 0.000 0.909 12 K CB 1.583 34.127 32.500 0.073 0.000 1.062 12 K HN -0.069 nan 8.250 nan 0.000 0.465 13 T N 1.667 116.290 114.554 0.116 0.000 2.781 13 T HA 0.297 4.649 4.350 0.003 0.000 0.305 13 T C 0.052 174.718 174.700 -0.057 0.000 1.001 13 T CA -0.799 61.294 62.100 -0.012 0.000 0.950 13 T CB 1.122 69.858 68.868 -0.220 0.000 0.955 13 T HN 0.691 nan 8.240 nan 0.000 0.471 14 G N 2.250 111.075 108.800 0.041 0.000 2.502 14 G HA2 0.574 4.536 3.960 0.003 0.000 0.311 14 G HA3 0.574 4.536 3.960 0.003 0.000 0.311 14 G C -0.712 174.331 174.900 0.240 0.000 1.270 14 G CA -0.466 44.703 45.100 0.116 0.000 0.948 14 G HN 0.635 nan 8.290 nan 0.000 0.487 15 V N 1.405 121.455 119.914 0.226 0.000 2.483 15 V HA 0.939 5.061 4.120 0.003 0.000 0.295 15 V C 0.630 176.868 176.094 0.240 0.000 1.035 15 V CA -0.192 62.279 62.300 0.285 0.000 0.896 15 V CB 1.492 33.508 31.823 0.320 0.000 0.986 15 V HN 1.066 nan 8.190 nan 0.000 0.447 16 G N 3.603 112.529 108.800 0.210 0.000 2.768 16 G HA2 0.634 4.596 3.960 0.003 0.000 0.297 16 G HA3 0.634 4.596 3.960 0.003 0.000 0.297 16 G C -1.828 173.161 174.900 0.149 0.000 1.430 16 G CA -0.457 44.749 45.100 0.177 0.000 1.030 16 G HN 0.787 nan 8.290 nan 0.000 0.553 17 I N 2.310 122.974 120.570 0.157 0.000 2.447 17 I HA 0.721 4.893 4.170 0.003 0.000 0.287 17 I C -0.558 175.621 176.117 0.105 0.000 1.023 17 I CA -1.053 60.315 61.300 0.114 0.000 1.083 17 I CB 1.697 39.752 38.000 0.091 0.000 1.245 17 I HN 0.523 nan 8.210 nan 0.000 0.434 18 V N 2.690 122.663 119.914 0.098 0.000 2.960 18 V HA 0.715 4.837 4.120 0.003 0.000 0.315 18 V C 0.229 176.388 176.094 0.110 0.000 1.087 18 V CA -0.371 61.988 62.300 0.099 0.000 0.982 18 V CB 1.379 33.277 31.823 0.124 0.000 1.039 18 V HN 0.788 nan 8.190 nan 0.000 0.437 19 T N -0.017 114.598 114.554 0.102 0.000 2.849 19 T HA 0.295 4.647 4.350 0.003 0.000 0.284 19 T C 1.224 176.031 174.700 0.178 0.000 1.004 19 T CA 0.169 62.329 62.100 0.100 0.000 1.021 19 T CB 0.995 69.901 68.868 0.063 0.000 1.013 19 T HN 1.169 nan 8.240 nan 0.000 0.527 20 S N 0.244 116.010 115.700 0.109 0.000 2.474 20 S HA -0.083 4.389 4.470 0.003 0.000 0.235 20 S C 0.981 175.692 174.600 0.185 0.000 0.997 20 S CA 0.736 58.993 58.200 0.095 0.000 0.949 20 S CB -0.436 62.768 63.200 0.007 0.000 0.766 20 S HN 0.765 nan 8.310 nan 0.000 0.517 21 D N 1.499 121.994 120.400 0.160 0.000 2.149 21 D HA 0.287 4.929 4.640 0.003 0.000 0.206 21 D C 1.395 177.766 176.300 0.119 0.000 0.967 21 D CA 1.456 55.530 54.000 0.124 0.000 0.848 21 D CB -0.145 40.682 40.800 0.046 0.000 0.998 21 D HN 0.549 nan 8.370 nan 0.000 0.474 22 G N 0.506 109.322 108.800 0.027 0.000 2.321 22 G HA2 -0.086 3.876 3.960 0.003 0.000 0.219 22 G HA3 -0.086 3.876 3.960 0.003 0.000 0.219 22 G C -0.612 174.105 174.900 -0.305 0.000 1.057 22 G CA -0.259 44.638 45.100 -0.339 0.000 0.849 22 G HN 0.321 nan 8.290 nan 0.000 0.520 23 E N -0.199 119.917 120.200 -0.140 0.000 2.187 23 E HA 0.647 4.999 4.350 0.003 0.000 0.268 23 E C -0.500 176.067 176.600 -0.054 0.000 0.896 23 E CA -1.193 55.144 56.400 -0.106 0.000 0.766 23 E CB 2.849 32.518 29.700 -0.052 0.000 1.142 23 E HN 0.423 nan 8.360 nan 0.000 0.408 24 V N 5.792 125.679 119.914 -0.045 0.000 2.508 24 V HA 0.005 4.127 4.120 0.003 0.000 0.281 24 V C 0.463 176.588 176.094 0.051 0.000 1.041 24 V CA -0.261 62.052 62.300 0.021 0.000 1.016 24 V CB 0.532 32.408 31.823 0.089 0.000 0.984 24 V HN 0.813 nan 8.190 nan 0.000 0.478 25 L N 6.619 127.891 121.223 0.081 0.000 2.189 25 L HA 0.348 4.690 4.340 0.003 0.000 0.199 25 L C 0.489 177.469 176.870 0.182 0.000 1.074 25 L CA 1.395 56.301 54.840 0.110 0.000 0.783 25 L CB -0.700 41.424 42.059 0.107 0.000 0.955 25 L HN 0.646 nan 8.230 nan 0.000 0.460 26 F N 0.265 120.221 119.950 0.010 0.000 2.540 26 F HA 0.428 4.957 4.527 0.003 0.000 0.317 26 F C -0.058 175.751 175.800 0.015 0.000 1.104 26 F CA -0.954 57.046 58.000 -0.001 0.000 0.913 26 F CB 1.395 40.378 39.000 -0.029 0.000 1.170 26 F HN 0.001 nan 8.300 nan 0.000 0.450 27 N N 5.350 123.663 118.700 -0.645 0.000 2.827 27 N HA 0.209 4.951 4.740 0.003 0.000 0.240 27 N C -1.786 173.377 175.510 -0.578 0.000 1.352 27 N CA -0.345 52.454 53.050 -0.417 0.000 0.760 27 N CB 0.588 38.976 38.487 -0.165 0.000 1.426 27 N HN 0.567 nan 8.380 nan 0.000 0.561 28 K N 1.107 121.141 120.400 -0.610 0.000 2.375 28 K HA 0.545 4.867 4.320 0.003 0.000 0.249 28 K C -1.307 175.224 176.600 -0.115 0.000 0.942 28 K CA -0.603 55.468 56.287 -0.360 0.000 0.806 28 K CB 2.402 34.679 32.500 -0.373 0.000 1.227 28 K HN 0.148 nan 8.250 nan 0.000 0.430 29 T N 2.325 116.833 114.554 -0.077 0.000 3.143 29 T HA 0.414 4.766 4.350 0.003 0.000 0.312 29 T C -0.459 174.235 174.700 -0.010 0.000 0.986 29 T CA -0.609 61.476 62.100 -0.025 0.000 1.024 29 T CB 0.600 69.456 68.868 -0.021 0.000 1.030 29 T HN 0.349 nan 8.240 nan 0.000 0.448 30 I N 3.387 123.965 120.570 0.013 0.000 2.392 30 I HA 0.500 4.672 4.170 0.003 0.000 0.295 30 I C 0.209 176.403 176.117 0.129 0.000 0.985 30 I CA -0.788 60.540 61.300 0.047 0.000 1.221 30 I CB 1.642 39.650 38.000 0.013 0.000 1.366 30 I HN 0.426 nan 8.210 nan 0.000 0.467 44 A N 3.446 126.284 122.820 0.030 0.000 3.216 44 A HA 0.667 4.989 4.320 0.003 0.000 0.321 44 A C 0.522 178.148 177.584 0.070 0.000 1.042 44 A CA 0.340 52.398 52.037 0.035 0.000 0.838 44 A CB 0.380 19.380 19.000 -0.001 0.000 1.136 44 A HN 0.533 nan 8.150 nan 0.000 0.483 45 A N 0.253 123.143 122.820 0.116 0.000 2.072 45 A HA 0.061 4.383 4.320 0.003 0.000 0.216 45 A C 1.414 179.103 177.584 0.176 0.000 1.156 45 A CA 1.571 53.726 52.037 0.197 0.000 0.701 45 A CB -0.233 18.871 19.000 0.173 0.000 0.816 45 A HN 0.529 nan 8.150 nan 0.000 0.458 46 D N -0.746 119.722 120.400 0.113 0.000 2.158 46 D HA -0.197 4.445 4.640 0.003 0.000 0.197 46 D C 1.739 178.080 176.300 0.069 0.000 0.995 46 D CA 1.422 55.474 54.000 0.086 0.000 0.846 46 D CB -0.504 40.331 40.800 0.058 0.000 0.941 46 D HN 0.634 nan 8.370 nan 0.000 0.456 47 H N 0.393 119.432 119.070 -0.052 0.000 2.352 47 H HA -0.144 4.414 4.556 0.003 0.000 0.299 47 H C 1.817 177.038 175.328 -0.178 0.000 1.097 47 H CA 1.517 57.478 56.048 -0.144 0.000 1.311 47 H CB 0.073 29.689 29.762 -0.243 0.000 1.377 47 H HN 0.318 nan 8.280 nan 0.000 0.504 48 H N -0.128 119.024 119.070 0.136 0.000 2.389 48 H HA 0.029 4.587 4.556 0.003 0.000 0.299 48 H C 2.194 177.613 175.328 0.152 0.000 1.081 48 H CA 1.100 57.179 56.048 0.052 0.000 1.345 48 H CB -0.367 29.507 29.762 0.186 0.000 1.393 48 H HN 0.456 nan 8.280 nan 0.000 0.520 49 A N 0.638 123.612 122.820 0.256 0.000 2.209 49 A HA -0.070 4.253 4.320 0.003 0.000 0.212 49 A C 1.788 179.444 177.584 0.119 0.000 1.158 49 A CA 1.008 53.166 52.037 0.202 0.000 0.742 49 A CB -0.028 19.059 19.000 0.145 0.000 0.790 49 A HN 0.465 nan 8.150 nan 0.000 0.472 50 E N -2.310 117.914 120.200 0.040 0.000 2.441 50 E HA 0.007 4.359 4.350 0.003 0.000 0.212 50 E C 1.475 178.038 176.600 -0.063 0.000 0.840 50 E CA 0.638 57.029 56.400 -0.015 0.000 1.143 50 E CB 0.328 29.995 29.700 -0.055 0.000 1.153 50 E HN 0.438 nan 8.360 nan 0.000 0.539 51 T N 0.994 115.450 114.554 -0.163 0.000 2.851 51 T HA -0.036 4.316 4.350 0.003 0.000 0.262 51 T C 1.397 176.062 174.700 -0.058 0.000 1.043 51 T CA 0.643 62.615 62.100 -0.214 0.000 1.140 51 T CB -0.226 68.381 68.868 -0.436 0.000 0.872 51 T HN -0.005 nan 8.240 nan 0.000 0.446 52 F N 1.768 121.738 119.950 0.033 0.000 2.087 52 F HA -0.045 4.484 4.527 0.003 0.000 0.299 52 F C -0.580 175.238 175.800 0.030 0.000 1.100 52 F CA 0.935 58.967 58.000 0.054 0.000 1.226 52 F CB -1.845 37.198 39.000 0.071 0.000 0.983 52 F HN 0.196 nan 8.300 nan 0.000 0.479 53 P HA -0.193 nan 4.420 nan 0.000 0.215 53 P C 1.553 178.907 177.300 0.089 0.000 1.153 53 P CA 1.858 65.036 63.100 0.130 0.000 0.853 53 P CB -0.074 31.682 31.700 0.093 0.000 0.788 54 K N -0.180 120.258 120.400 0.064 0.000 2.002 54 K HA -0.100 4.222 4.320 0.003 0.000 0.209 54 K C 2.051 178.680 176.600 0.047 0.000 1.048 54 K CA 1.276 57.586 56.287 0.039 0.000 0.930 54 K CB -0.708 31.799 32.500 0.012 0.000 0.714 54 K HN 0.028 nan 8.250 nan 0.000 0.438 55 L N 0.638 121.905 121.223 0.074 0.000 2.093 55 L HA -0.130 4.212 4.340 0.003 0.000 0.208 55 L C 2.448 179.337 176.870 0.032 0.000 1.085 55 L CA 0.831 55.744 54.840 0.122 0.000 0.755 55 L CB -0.173 41.986 42.059 0.167 0.000 0.904 55 L HN 0.309 nan 8.230 nan 0.000 0.435 56 I N -0.338 120.245 120.570 0.022 0.000 2.676 56 I HA -0.254 3.918 4.170 0.003 0.000 0.259 56 I C 2.541 178.533 176.117 -0.208 0.000 1.194 56 I CA 0.893 62.104 61.300 -0.149 0.000 1.473 56 I CB 0.031 38.019 38.000 -0.021 0.000 1.096 56 I HN 0.198 nan 8.210 nan 0.000 0.443 57 K N 0.772 121.146 120.400 -0.044 0.000 2.007 57 K HA -0.236 4.087 4.320 0.003 0.000 0.206 57 K C 2.031 178.567 176.600 -0.106 0.000 1.047 57 K CA 1.513 57.808 56.287 0.012 0.000 0.937 57 K CB -0.132 32.391 32.500 0.038 0.000 0.718 57 K HN 0.252 nan 8.250 nan 0.000 0.438 58 E N -0.231 119.871 120.200 -0.163 0.000 2.265 58 E HA -0.181 4.171 4.350 0.003 0.000 0.196 58 E C 1.540 177.686 176.600 -0.757 0.000 0.996 58 E CA 0.825 57.077 56.400 -0.247 0.000 0.832 58 E CB 0.015 29.703 29.700 -0.020 0.000 0.756 58 E HN 0.444 nan 8.360 nan 0.000 0.491 59 A N 0.219 122.422 122.820 -1.028 0.000 1.872 59 A HA -0.089 4.233 4.320 0.003 0.000 0.214 59 A C 1.577 178.765 177.584 -0.660 0.000 1.187 59 A CA 0.755 51.990 52.037 -1.336 0.000 0.614 59 A CB -0.530 17.845 19.000 -1.041 0.000 0.826 59 A HN 0.284 nan 8.150 nan 0.000 0.442 60 F N 0.598 120.381 119.950 -0.278 0.000 2.699 60 F HA 0.079 4.608 4.527 0.003 0.000 0.298 60 F C 1.688 177.410 175.800 -0.130 0.000 1.154 60 F CA 0.766 58.673 58.000 -0.156 0.000 1.457 60 F CB -0.314 38.626 39.000 -0.101 0.000 1.106 60 F HN 0.331 nan 8.300 nan 0.000 0.585 61 E N -1.111 119.072 120.200 -0.028 0.000 2.463 61 E HA 0.073 4.426 4.350 0.003 0.000 0.193 61 E C 1.590 178.167 176.600 -0.038 0.000 1.041 61 E CA 0.005 56.392 56.400 -0.023 0.000 0.879 61 E CB 0.411 30.093 29.700 -0.031 0.000 0.997 61 E HN 0.202 nan 8.360 nan 0.000 0.478 62 V N -0.303 119.565 119.914 -0.077 0.000 3.431 62 V HA 0.175 4.298 4.120 0.003 0.000 0.255 62 V C -0.354 175.749 176.094 0.015 0.000 1.403 62 V CA 0.076 62.363 62.300 -0.021 0.000 1.101 62 V CB 1.928 33.755 31.823 0.006 0.000 0.891 62 V HN 0.027 nan 8.190 nan 0.000 0.446 63 V N 0.416 120.338 119.914 0.014 0.000 2.733 63 V HA 0.543 4.665 4.120 0.003 0.000 0.306 63 V C -1.292 174.875 176.094 0.122 0.000 1.084 63 V CA -0.698 61.639 62.300 0.062 0.000 0.905 63 V CB 1.995 33.855 31.823 0.062 0.000 1.010 63 V HN 0.418 nan 8.190 nan 0.000 0.424 64 D N 4.439 124.889 120.400 0.084 0.000 2.455 64 D HA 0.158 4.800 4.640 0.003 0.000 0.241 64 D C 1.179 177.528 176.300 0.082 0.000 1.138 64 D CA 0.446 54.484 54.000 0.063 0.000 0.877 64 D CB 1.451 42.264 40.800 0.022 0.000 1.187 64 D HN 0.661 nan 8.370 nan 0.000 0.451 65 K N 2.536 122.934 120.400 -0.004 0.000 2.057 65 K HA -0.103 4.219 4.320 0.003 0.000 0.206 65 K C 1.547 178.118 176.600 -0.048 0.000 1.050 65 K CA 0.918 57.144 56.287 -0.101 0.000 0.935 65 K CB -0.119 32.057 32.500 -0.541 0.000 0.715 65 K HN 0.439 nan 8.250 nan 0.000 0.439 66 N N 1.266 119.931 118.700 -0.059 0.000 2.149 66 N HA -0.156 4.587 4.740 0.003 0.000 0.188 66 N C 1.197 176.699 175.510 -0.013 0.000 1.019 66 N CA 0.980 54.005 53.050 -0.041 0.000 0.857 66 N CB -0.047 38.415 38.487 -0.041 0.000 0.997 66 N HN 0.271 nan 8.380 nan 0.000 0.426 67 E N 0.921 121.124 120.200 0.006 0.000 2.502 67 E HA 0.021 4.373 4.350 0.003 0.000 0.194 67 E C 0.714 177.328 176.600 0.022 0.000 1.062 67 E CA -0.100 56.308 56.400 0.012 0.000 0.867 67 E CB -0.222 29.488 29.700 0.017 0.000 0.888 67 E HN 0.494 nan 8.360 nan 0.000 0.510 68 I N -1.172 119.422 120.570 0.039 0.000 2.385 68 I HA 0.223 4.396 4.170 0.003 0.000 0.294 68 I C 0.047 176.175 176.117 0.018 0.000 0.988 68 I CA -0.068 61.260 61.300 0.046 0.000 1.265 68 I CB 1.509 39.571 38.000 0.103 0.000 1.388 68 I HN -0.346 nan 8.210 nan 0.000 0.480 69 D N 4.640 125.035 120.400 -0.008 0.000 2.441 69 D HA 0.305 4.947 4.640 0.003 0.000 0.210 69 D C -0.792 175.475 176.300 -0.056 0.000 1.102 69 D CA 0.262 54.238 54.000 -0.040 0.000 0.840 69 D CB 0.588 41.343 40.800 -0.073 0.000 0.990 69 D HN 0.440 nan 8.370 nan 0.000 0.505 70 L N 0.850 122.053 121.223 -0.034 0.000 2.482 70 L HA 0.408 4.750 4.340 0.003 0.000 0.263 70 L C -1.992 174.896 176.870 0.031 0.000 0.957 70 L CA -0.695 54.129 54.840 -0.026 0.000 0.836 70 L CB 1.908 43.909 42.059 -0.096 0.000 1.324 70 L HN -0.223 nan 8.230 nan 0.000 0.406 71 I N 4.396 125.004 120.570 0.063 0.000 2.330 71 I HA 0.645 4.817 4.170 0.003 0.000 0.289 71 I C 0.240 176.449 176.117 0.152 0.000 1.001 71 I CA -0.456 60.899 61.300 0.091 0.000 1.193 71 I CB 0.969 39.012 38.000 0.072 0.000 1.345 71 I HN 0.752 nan 8.210 nan 0.000 0.461 72 A N 7.553 130.459 122.820 0.143 0.000 2.325 72 A HA 0.920 5.242 4.320 0.003 0.000 0.333 72 A C -0.951 176.782 177.584 0.247 0.000 1.155 72 A CA -0.384 51.746 52.037 0.155 0.000 0.814 72 A CB 1.126 20.157 19.000 0.053 0.000 1.206 72 A HN 0.564 nan 8.150 nan 0.000 0.482 73 F N 0.139 120.098 119.950 0.016 0.000 2.588 73 F HA 0.550 5.079 4.527 0.003 0.000 0.318 73 F C 0.062 175.893 175.800 0.052 0.000 1.155 73 F CA -0.973 57.038 58.000 0.017 0.000 0.967 73 F CB 0.892 39.878 39.000 -0.023 0.000 1.236 73 F HN 0.441 nan 8.300 nan 0.000 0.455 74 S N 2.445 118.168 115.700 0.039 0.000 2.671 74 S HA 0.085 4.557 4.470 0.003 0.000 0.331 74 S C 0.593 175.190 174.600 -0.005 0.000 1.182 74 S CA 0.093 58.300 58.200 0.011 0.000 1.276 74 S CB 0.033 63.336 63.200 0.172 0.000 1.360 74 S HN 0.892 nan 8.310 nan 0.000 0.563 75 Q N 2.602 122.287 119.800 -0.190 0.000 2.360 75 Q HA 0.278 4.620 4.340 0.003 0.000 0.202 75 Q C 0.941 177.020 176.000 0.132 0.000 0.915 75 Q CA 0.048 55.827 55.803 -0.041 0.000 0.943 75 Q CB -0.079 28.529 28.738 -0.216 0.000 1.064 75 Q HN 0.684 nan 8.270 nan 0.000 0.511 76 G N 2.011 110.923 108.800 0.187 0.000 2.486 76 G HA2 0.260 4.222 3.960 0.003 0.000 0.272 76 G HA3 0.260 4.222 3.960 0.003 0.000 0.272 76 G C -2.378 172.641 174.900 0.197 0.000 1.426 76 G CA -1.416 43.867 45.100 0.305 0.000 1.058 76 G HN 0.103 nan 8.290 nan 0.000 0.531 77 P HA 0.296 nan 4.420 nan 0.000 0.260 77 P C 0.393 177.706 177.300 0.022 0.000 1.172 77 P CA 1.173 64.337 63.100 0.106 0.000 0.760 77 P CB 0.696 32.469 31.700 0.123 0.000 0.773 78 G N 1.816 110.618 108.800 0.002 0.000 2.320 78 G HA2 0.352 4.314 3.960 0.003 0.000 0.296 78 G HA3 0.352 4.314 3.960 0.003 0.000 0.296 78 G C -1.789 173.134 174.900 0.039 0.000 1.306 78 G CA -0.863 44.230 45.100 -0.011 0.000 0.836 78 G HN 0.312 nan 8.290 nan 0.000 0.517 79 L N 1.263 122.540 121.223 0.089 0.000 2.452 79 L HA 0.470 4.812 4.340 0.003 0.000 0.267 79 L C 2.070 179.021 176.870 0.135 0.000 1.188 79 L CA 1.129 56.070 54.840 0.169 0.000 0.821 79 L CB 0.668 42.832 42.059 0.174 0.000 1.102 79 L HN 0.876 nan 8.230 nan 0.000 0.470 80 G N 2.050 110.944 108.800 0.158 0.000 2.484 80 G HA2 -0.130 3.833 3.960 0.003 0.000 0.215 80 G HA3 -0.130 3.833 3.960 0.003 0.000 0.215 80 G C -0.817 174.143 174.900 0.099 0.000 1.219 80 G CA 0.784 45.954 45.100 0.117 0.000 0.791 80 G HN 0.686 nan 8.290 nan 0.000 0.550 81 P HA 0.017 nan 4.420 nan 0.000 0.217 81 P C 1.969 179.342 177.300 0.122 0.000 1.151 81 P CA 1.428 64.587 63.100 0.099 0.000 0.828 81 P CB -0.066 31.690 31.700 0.094 0.000 0.788 82 S N 0.121 115.905 115.700 0.141 0.000 2.368 82 S HA -0.114 4.358 4.470 0.003 0.000 0.225 82 S C 1.966 176.593 174.600 0.044 0.000 1.030 82 S CA 1.045 59.332 58.200 0.145 0.000 0.999 82 S CB -1.011 62.287 63.200 0.163 0.000 0.844 82 S HN 0.037 nan 8.310 nan 0.000 0.459 83 L N 1.324 122.587 121.223 0.067 0.000 2.005 83 L HA 0.067 4.409 4.340 0.003 0.000 0.207 83 L C 2.487 179.413 176.870 0.094 0.000 1.072 83 L CA 1.604 56.495 54.840 0.085 0.000 0.744 83 L CB -0.499 41.620 42.059 0.099 0.000 0.895 83 L HN 0.151 nan 8.230 nan 0.000 0.433 84 R N -1.060 119.487 120.500 0.078 0.000 2.237 84 R HA -0.091 4.251 4.340 0.003 0.000 0.219 84 R C 2.019 178.335 176.300 0.027 0.000 1.080 84 R CA 0.739 56.869 56.100 0.050 0.000 0.995 84 R CB 0.011 30.339 30.300 0.047 0.000 0.875 84 R HN 0.220 nan 8.270 nan 0.000 0.462 85 V N -0.346 119.606 119.914 0.064 0.000 2.323 85 V HA -0.189 3.933 4.120 0.003 0.000 0.244 85 V C 2.020 178.121 176.094 0.011 0.000 1.041 85 V CA 2.135 64.484 62.300 0.083 0.000 1.025 85 V CB -0.348 31.593 31.823 0.198 0.000 0.656 85 V HN 0.385 nan 8.190 nan 0.000 0.451 86 T N 0.635 115.202 114.554 0.022 0.000 2.788 86 T HA -0.142 4.210 4.350 0.003 0.000 0.268 86 T C 2.018 176.586 174.700 -0.221 0.000 1.044 86 T CA 1.534 63.561 62.100 -0.122 0.000 1.139 86 T CB -0.398 68.519 68.868 0.082 0.000 0.867 86 T HN 0.546 nan 8.240 nan 0.000 0.454 87 A N 1.214 123.936 122.820 -0.163 0.000 1.969 87 A HA -0.078 4.244 4.320 0.003 0.000 0.218 87 A C 2.513 179.870 177.584 -0.378 0.000 1.169 87 A CA 1.762 53.543 52.037 -0.427 0.000 0.635 87 A CB -1.012 17.881 19.000 -0.180 0.000 0.810 87 A HN 0.465 nan 8.150 nan 0.000 0.445 88 T N -0.283 114.142 114.554 -0.214 0.000 2.732 88 T HA -0.096 4.256 4.350 0.003 0.000 0.261 88 T C 1.902 176.486 174.700 -0.194 0.000 1.040 88 T CA 1.611 63.614 62.100 -0.162 0.000 1.145 88 T CB -0.463 68.358 68.868 -0.079 0.000 0.866 88 T HN 0.169 nan 8.240 nan 0.000 0.427 89 V N 1.943 121.715 119.914 -0.236 0.000 2.407 89 V HA -0.158 3.964 4.120 0.003 0.000 0.248 89 V C 2.881 178.818 176.094 -0.260 0.000 1.055 89 V CA 1.621 63.766 62.300 -0.259 0.000 1.049 89 V CB -1.300 30.257 31.823 -0.443 0.000 0.662 89 V HN 0.520 nan 8.190 nan 0.000 0.455 90 A N -0.067 122.543 122.820 -0.351 0.000 1.873 90 A HA -0.185 4.137 4.320 0.003 0.000 0.215 90 A C 2.421 179.838 177.584 -0.279 0.000 1.186 90 A CA 1.623 53.454 52.037 -0.343 0.000 0.616 90 A CB -0.472 18.139 19.000 -0.649 0.000 0.823 90 A HN 0.463 nan 8.150 nan 0.000 0.442 91 R N -1.002 119.310 120.500 -0.313 0.000 2.148 91 R HA -0.057 4.285 4.340 0.003 0.000 0.227 91 R C 2.136 178.363 176.300 -0.120 0.000 1.103 91 R CA 1.577 57.556 56.100 -0.202 0.000 0.983 91 R CB -0.429 29.756 30.300 -0.193 0.000 0.874 91 R HN 0.554 nan 8.270 nan 0.000 0.451 92 T N 1.403 115.889 114.554 -0.114 0.000 2.698 92 T HA -0.093 4.259 4.350 0.003 0.000 0.260 92 T C 1.679 176.349 174.700 -0.050 0.000 1.044 92 T CA 0.764 62.822 62.100 -0.071 0.000 1.149 92 T CB -0.174 68.658 68.868 -0.061 0.000 0.864 92 T HN -0.004 nan 8.240 nan 0.000 0.419 93 L N 1.943 123.139 121.223 -0.045 0.000 2.051 93 L HA -0.160 4.182 4.340 0.003 0.000 0.214 93 L C 2.833 179.699 176.870 -0.006 0.000 1.076 93 L CA 2.103 56.941 54.840 -0.003 0.000 0.758 93 L CB -1.228 40.841 42.059 0.018 0.000 0.890 93 L HN 0.424 nan 8.230 nan 0.000 0.433 94 S N -0.724 114.962 115.700 -0.023 0.000 2.402 94 S HA -0.133 4.339 4.470 0.003 0.000 0.229 94 S C 1.821 176.414 174.600 -0.013 0.000 1.021 94 S CA 1.315 59.510 58.200 -0.009 0.000 0.974 94 S CB -0.530 62.664 63.200 -0.009 0.000 0.800 94 S HN 0.411 nan 8.310 nan 0.000 0.484 95 L N 0.783 121.991 121.223 -0.024 0.000 2.298 95 L HA 0.347 4.689 4.340 0.003 0.000 0.209 95 L C 2.306 179.160 176.870 -0.027 0.000 1.084 95 L CA 1.153 55.979 54.840 -0.023 0.000 0.816 95 L CB -1.636 40.407 42.059 -0.026 0.000 0.967 95 L HN 0.356 nan 8.230 nan 0.000 0.460 96 T N -2.858 111.677 114.554 -0.032 0.000 3.085 96 T HA 0.124 4.476 4.350 0.003 0.000 0.263 96 T C 1.519 176.189 174.700 -0.050 0.000 1.127 96 T CA 0.569 62.644 62.100 -0.040 0.000 1.103 96 T CB -0.138 68.705 68.868 -0.043 0.000 0.921 96 T HN 0.211 nan 8.240 nan 0.000 0.510 97 L N -0.177 121.024 121.223 -0.037 0.000 2.701 97 L HA 0.427 4.770 4.340 0.003 0.000 0.238 97 L C 0.937 177.791 176.870 -0.027 0.000 1.106 97 L CA 0.458 55.275 54.840 -0.039 0.000 0.898 97 L CB -0.537 41.511 42.059 -0.019 0.000 1.188 97 L HN 0.302 nan 8.230 nan 0.000 0.508 98 K N 0.698 121.086 120.400 -0.020 0.000 3.069 98 K HA -0.177 4.145 4.320 0.003 0.000 0.267 98 K C -0.262 176.334 176.600 -0.007 0.000 1.082 98 K CA 0.671 56.950 56.287 -0.013 0.000 0.782 98 K CB -0.552 31.939 32.500 -0.016 0.000 1.230 98 K HN 0.118 nan 8.250 nan 0.000 0.488 99 K N 0.024 120.423 120.400 -0.001 0.000 2.207 99 K HA 0.407 4.729 4.320 0.003 0.000 0.255 99 K C -2.602 174.010 176.600 0.021 0.000 0.941 99 K CA -2.466 53.823 56.287 0.004 0.000 0.825 99 K CB 1.189 33.690 32.500 0.002 0.000 1.119 99 K HN -0.227 nan 8.250 nan 0.000 0.430 100 P HA 0.028 nan 4.420 nan 0.000 0.267 100 P C -0.461 176.894 177.300 0.092 0.000 1.200 100 P CA -0.145 63.000 63.100 0.075 0.000 0.772 100 P CB 0.201 31.978 31.700 0.128 0.000 0.855 101 I N 1.734 122.369 120.570 0.109 0.000 2.428 101 I HA 0.548 4.720 4.170 0.003 0.000 0.296 101 I C -0.069 176.166 176.117 0.197 0.000 0.985 101 I CA -0.535 60.861 61.300 0.158 0.000 1.260 101 I CB 0.811 38.900 38.000 0.148 0.000 1.389 101 I HN 0.114 nan 8.210 nan 0.000 0.484 102 I N 3.871 124.575 120.570 0.224 0.000 2.497 102 I HA 0.666 4.838 4.170 0.003 0.000 0.284 102 I C 0.127 176.238 176.117 -0.012 0.000 1.060 102 I CA -0.099 61.274 61.300 0.122 0.000 1.071 102 I CB 1.323 39.378 38.000 0.092 0.000 1.216 102 I HN 0.730 nan 8.210 nan 0.000 0.442 103 G N 7.500 116.224 108.800 -0.126 0.000 2.360 103 G HA2 0.508 4.470 3.960 0.003 0.000 0.279 103 G HA3 0.508 4.470 3.960 0.003 0.000 0.279 103 G C -0.348 174.381 174.900 -0.285 0.000 1.189 103 G CA -0.105 44.657 45.100 -0.563 0.000 0.941 103 G HN 0.850 nan 8.290 nan 0.000 0.445 104 V N 1.193 120.905 119.914 -0.336 0.000 2.732 104 V HA 0.586 4.708 4.120 0.003 0.000 0.310 104 V C 0.033 176.037 176.094 -0.150 0.000 1.053 104 V CA -1.701 60.492 62.300 -0.179 0.000 0.957 104 V CB 1.825 33.549 31.823 -0.166 0.000 1.018 104 V HN 0.637 nan 8.190 nan 0.000 0.452 105 N N 1.002 119.553 118.700 -0.247 0.000 2.458 105 N HA 0.195 4.937 4.740 0.003 0.000 0.270 105 N C 0.841 176.232 175.510 -0.198 0.000 1.102 105 N CA -0.040 52.767 53.050 -0.404 0.000 0.967 105 N CB 0.821 38.823 38.487 -0.809 0.000 1.078 105 N HN 0.985 nan 8.380 nan 0.000 0.471 106 H N 2.994 121.974 119.070 -0.150 0.000 2.353 106 H HA -0.095 4.463 4.556 0.004 0.000 0.300 106 H C 1.289 176.569 175.328 -0.081 0.000 1.090 106 H CA 2.069 58.081 56.048 -0.059 0.000 1.327 106 H CB -0.102 29.684 29.762 0.040 0.000 1.383 106 H HN 0.710 nan 8.280 nan 0.000 0.508 107 C N 0.015 119.221 119.300 -0.156 0.000 2.436 107 C HA -0.078 4.384 4.460 0.003 0.000 0.277 107 C C 2.860 177.585 174.990 -0.443 0.000 1.241 107 C CA 1.084 59.896 59.018 -0.343 0.000 1.721 107 C CB -1.033 26.625 27.740 -0.136 0.000 2.043 107 C HN 0.603 nan 8.230 nan 0.000 0.472 108 I N 1.710 122.049 120.570 -0.384 0.000 2.361 108 I HA -0.213 3.959 4.170 0.003 0.000 0.251 108 I C 2.709 178.616 176.117 -0.351 0.000 1.133 108 I CA 1.443 62.472 61.300 -0.452 0.000 1.413 108 I CB -0.499 37.258 38.000 -0.405 0.000 1.073 108 I HN 0.297 nan 8.210 nan 0.000 0.424 109 A N 0.031 122.660 122.820 -0.318 0.000 1.940 109 A HA -0.261 4.061 4.320 0.003 0.000 0.219 109 A C 2.232 179.621 177.584 -0.325 0.000 1.176 109 A CA 1.630 53.492 52.037 -0.291 0.000 0.631 109 A CB -0.929 17.897 19.000 -0.290 0.000 0.814 109 A HN 0.452 nan 8.150 nan 0.000 0.446 110 H N -0.552 118.242 119.070 -0.460 0.000 2.389 110 H HA -0.048 4.510 4.556 0.003 0.000 0.299 110 H C 2.084 177.230 175.328 -0.303 0.000 1.081 110 H CA 1.828 57.619 56.048 -0.427 0.000 1.345 110 H CB -0.079 29.246 29.762 -0.727 0.000 1.393 110 H HN 0.524 nan 8.280 nan 0.000 0.520 111 I N 0.680 121.129 120.570 -0.202 0.000 2.315 111 I HA -0.186 3.986 4.170 0.003 0.000 0.248 111 I C 2.393 178.455 176.117 -0.091 0.000 1.117 111 I CA 0.903 62.116 61.300 -0.144 0.000 1.404 111 I CB -0.054 37.811 38.000 -0.224 0.000 1.071 111 I HN 0.086 nan 8.210 nan 0.000 0.419 112 E N 1.118 121.254 120.200 -0.106 0.000 2.072 112 E HA -0.146 4.206 4.350 0.003 0.000 0.190 112 E C 2.066 178.626 176.600 -0.068 0.000 0.982 112 E CA 1.278 57.663 56.400 -0.025 0.000 0.803 112 E CB -0.302 29.384 29.700 -0.024 0.000 0.755 112 E HN 0.609 nan 8.360 nan 0.000 0.453 113 I N -1.716 118.753 120.570 -0.169 0.000 3.444 113 I HA 0.144 4.317 4.170 0.003 0.000 0.287 113 I C 1.840 177.763 176.117 -0.323 0.000 1.302 113 I CA 0.785 61.854 61.300 -0.385 0.000 1.368 113 I CB -0.566 37.159 38.000 -0.458 0.000 1.048 113 I HN -0.105 nan 8.210 nan 0.000 0.487 114 G N 1.365 110.052 108.800 -0.189 0.000 2.404 114 G HA2 -0.100 3.862 3.960 0.003 0.000 0.213 114 G HA3 -0.100 3.862 3.960 0.003 0.000 0.213 114 G C 1.635 176.429 174.900 -0.177 0.000 1.189 114 G CA 0.166 45.183 45.100 -0.138 0.000 0.796 114 G HN 0.360 nan 8.290 nan 0.000 0.532 115 K N -0.070 120.242 120.400 -0.146 0.000 2.103 115 K HA 0.059 4.381 4.320 0.003 0.000 0.207 115 K C 2.266 178.735 176.600 -0.218 0.000 1.048 115 K CA 0.627 56.824 56.287 -0.151 0.000 0.930 115 K CB -0.263 32.208 32.500 -0.048 0.000 0.716 115 K HN 0.192 nan 8.250 nan 0.000 0.444 116 L N 1.380 122.420 121.223 -0.306 0.000 2.291 116 L HA -0.098 4.244 4.340 0.003 0.000 0.214 116 L C 1.985 178.583 176.870 -0.453 0.000 1.120 116 L CA 1.962 56.514 54.840 -0.479 0.000 0.799 116 L CB -0.716 40.788 42.059 -0.925 0.000 0.925 116 L HN 0.370 nan 8.230 nan 0.000 0.446 117 T N -4.490 109.833 114.554 -0.386 0.000 3.071 117 T HA 0.027 4.379 4.350 0.003 0.000 0.239 117 T C 1.123 175.702 174.700 -0.201 0.000 0.997 117 T CA 0.460 62.383 62.100 -0.296 0.000 1.134 117 T CB -0.487 68.223 68.868 -0.264 0.000 0.928 117 T HN 0.369 nan 8.240 nan 0.000 0.453 118 T N 1.913 116.341 114.554 -0.211 0.000 2.882 118 T HA 0.290 4.642 4.350 0.003 0.000 0.287 118 T C 0.471 174.969 174.700 -0.337 0.000 1.014 118 T CA -0.707 61.254 62.100 -0.231 0.000 1.049 118 T CB 0.981 69.696 68.868 -0.255 0.000 1.001 118 T HN 0.583 nan 8.240 nan 0.000 0.525 119 E N 0.417 120.387 120.200 -0.384 0.000 2.424 119 E HA 0.428 4.780 4.350 0.003 0.000 0.237 119 E C 0.302 176.466 176.600 -0.726 0.000 1.381 119 E CA -0.791 55.380 56.400 -0.382 0.000 1.587 119 E CB -0.473 29.137 29.700 -0.150 0.000 1.398 119 E HN 0.685 nan 8.360 nan 0.000 0.439 120 A N 0.941 123.254 122.820 -0.844 0.000 2.282 120 A HA 0.376 4.698 4.320 0.003 0.000 0.319 120 A C 0.335 177.761 177.584 -0.264 0.000 1.121 120 A CA -0.590 51.022 52.037 -0.708 0.000 0.836 120 A CB 1.099 19.721 19.000 -0.629 0.000 1.146 120 A HN 0.340 nan 8.150 nan 0.000 0.494 121 E N -0.799 119.333 120.200 -0.113 0.000 2.571 121 E HA 0.070 4.422 4.350 0.003 0.000 0.204 121 E C -1.003 175.622 176.600 0.042 0.000 0.851 121 E CA 0.146 56.531 56.400 -0.025 0.000 1.358 121 E CB 0.745 30.438 29.700 -0.011 0.000 1.327 121 E HN 0.612 nan 8.360 nan 0.000 0.665 122 D N 1.377 121.816 120.400 0.067 0.000 2.468 122 D HA 0.196 4.839 4.640 0.003 0.000 0.272 122 D C -2.856 173.520 176.300 0.127 0.000 1.221 122 D CA -2.014 52.052 54.000 0.110 0.000 0.860 122 D CB 1.109 41.972 40.800 0.104 0.000 1.190 122 D HN -0.105 nan 8.370 nan 0.000 0.509 123 P HA 0.350 nan 4.420 nan 0.000 0.293 123 P C -0.592 176.803 177.300 0.158 0.000 1.291 123 P CA -0.998 62.193 63.100 0.151 0.000 0.867 123 P CB 1.464 33.255 31.700 0.153 0.000 1.074 124 L N 2.991 124.288 121.223 0.124 0.000 2.407 124 L HA 0.316 4.659 4.340 0.003 0.000 0.282 124 L C 0.126 177.070 176.870 0.124 0.000 1.110 124 L CA 0.497 55.401 54.840 0.107 0.000 0.863 124 L CB -0.508 41.576 42.059 0.042 0.000 1.207 124 L HN 0.453 nan 8.230 nan 0.000 0.454 125 T N 3.169 117.810 114.554 0.145 0.000 2.795 125 T HA 0.445 4.797 4.350 0.003 0.000 0.282 125 T C -0.401 174.381 174.700 0.137 0.000 0.980 125 T CA -0.844 61.334 62.100 0.131 0.000 1.012 125 T CB 1.206 70.139 68.868 0.109 0.000 0.936 125 T HN 0.487 nan 8.240 nan 0.000 0.457 126 L N 5.369 126.668 121.223 0.127 0.000 2.282 126 L HA 0.390 4.732 4.340 0.003 0.000 0.287 126 L C -0.927 176.029 176.870 0.145 0.000 1.075 126 L CA -0.953 53.959 54.840 0.120 0.000 0.839 126 L CB -0.226 41.886 42.059 0.089 0.000 1.219 126 L HN 0.799 nan 8.230 nan 0.000 0.434 127 Y N 6.416 126.710 120.300 -0.011 0.000 2.627 127 Y HA 0.462 5.014 4.550 0.003 0.000 0.347 127 Y C -0.556 175.297 175.900 -0.078 0.000 1.099 127 Y CA -1.395 56.660 58.100 -0.075 0.000 1.408 127 Y CB 0.360 38.753 38.460 -0.111 0.000 1.247 127 Y HN 0.384 nan 8.280 nan 0.000 0.506 128 V N 3.923 123.722 119.914 -0.193 0.000 2.313 128 V HA 0.771 4.893 4.120 0.003 0.000 0.278 128 V C -0.205 175.679 176.094 -0.350 0.000 1.017 128 V CA -0.225 61.902 62.300 -0.288 0.000 0.823 128 V CB 0.230 31.971 31.823 -0.137 0.000 1.010 128 V HN 0.717 nan 8.190 nan 0.000 0.443 129 S N 3.057 118.451 115.700 -0.509 0.000 2.704 129 S HA 0.765 5.237 4.470 0.003 0.000 0.296 129 S C 1.162 175.619 174.600 -0.239 0.000 1.138 129 S CA -0.068 57.934 58.200 -0.331 0.000 0.875 129 S CB 1.460 64.449 63.200 -0.352 0.000 1.151 129 S HN 1.187 nan 8.310 nan 0.000 0.500 130 G N 0.168 108.883 108.800 -0.142 0.000 2.450 130 G HA2 0.054 4.016 3.960 0.003 0.000 0.220 130 G HA3 0.054 4.016 3.960 0.003 0.000 0.220 130 G C 1.116 175.950 174.900 -0.110 0.000 1.130 130 G CA 0.848 45.879 45.100 -0.114 0.000 0.760 130 G HN 1.070 nan 8.290 nan 0.000 0.557 131 G N 0.524 109.260 108.800 -0.107 0.000 2.408 131 G HA2 0.205 4.167 3.960 0.003 0.000 0.213 131 G HA3 0.205 4.167 3.960 0.003 0.000 0.213 131 G C 0.592 175.425 174.900 -0.113 0.000 1.177 131 G CA 0.779 45.834 45.100 -0.075 0.000 0.802 131 G HN 0.683 nan 8.290 nan 0.000 0.533 132 N N -1.690 116.882 118.700 -0.214 0.000 2.610 132 N HA 0.526 5.268 4.740 0.003 0.000 0.264 132 N C -1.555 173.729 175.510 -0.376 0.000 1.348 132 N CA -0.658 52.256 53.050 -0.227 0.000 0.819 132 N CB 1.622 40.033 38.487 -0.126 0.000 1.521 132 N HN -0.019 nan 8.380 nan 0.000 0.497 133 T N -0.751 113.660 114.554 -0.238 0.000 3.071 133 T HA 0.607 4.959 4.350 0.003 0.000 0.311 133 T C -2.098 172.568 174.700 -0.056 0.000 1.042 133 T CA -0.398 61.578 62.100 -0.205 0.000 1.028 133 T CB 0.331 69.096 68.868 -0.173 0.000 1.068 133 T HN 0.746 nan 8.240 nan 0.000 0.451 134 Q N 2.155 121.951 119.800 -0.006 0.000 2.647 134 Q HA 0.547 4.889 4.340 0.003 0.000 0.283 134 Q C -1.959 174.116 176.000 0.125 0.000 0.943 134 Q CA -1.185 54.663 55.803 0.075 0.000 0.813 134 Q CB 1.332 30.116 28.738 0.076 0.000 1.477 134 Q HN 0.410 nan 8.270 nan 0.000 0.393 135 V N 2.213 122.217 119.914 0.150 0.000 2.350 135 V HA 0.459 4.581 4.120 0.003 0.000 0.276 135 V C -0.538 175.708 176.094 0.253 0.000 1.028 135 V CA -0.333 62.078 62.300 0.185 0.000 0.860 135 V CB 0.634 32.564 31.823 0.179 0.000 0.990 135 V HN 0.571 nan 8.190 nan 0.000 0.453 136 I N 4.224 124.937 120.570 0.238 0.000 2.465 136 I HA 0.826 4.998 4.170 0.003 0.000 0.291 136 I C 0.123 176.441 176.117 0.335 0.000 1.014 136 I CA -0.289 61.184 61.300 0.288 0.000 1.093 136 I CB 2.045 40.155 38.000 0.183 0.000 1.267 136 I HN 0.667 nan 8.210 nan 0.000 0.431 137 A N 4.608 127.691 122.820 0.440 0.000 2.427 137 A HA 0.484 4.806 4.320 0.003 0.000 0.298 137 A C -1.331 176.470 177.584 0.362 0.000 1.036 137 A CA -0.592 51.669 52.037 0.374 0.000 0.701 137 A CB 0.629 19.739 19.000 0.184 0.000 1.250 137 A HN 0.614 nan 8.150 nan 0.000 0.412 138 Y N 3.627 123.967 120.300 0.067 0.000 2.754 138 Y HA 0.346 4.898 4.550 0.003 0.000 0.349 138 Y C -0.056 175.756 175.900 -0.146 0.000 1.179 138 Y CA 0.600 58.479 58.100 -0.368 0.000 1.538 138 Y CB 0.195 38.135 38.460 -0.866 0.000 1.200 138 Y HN 0.858 nan 8.280 nan 0.000 0.522 139 V N 2.132 121.752 119.914 -0.489 0.000 2.525 139 V HA 0.576 4.698 4.120 0.003 0.000 0.299 139 V C -0.149 175.643 176.094 -0.503 0.000 1.034 139 V CA -0.899 61.145 62.300 -0.427 0.000 0.863 139 V CB 1.083 32.890 31.823 -0.026 0.000 0.999 139 V HN 0.836 nan 8.190 nan 0.000 0.423 140 S N 3.348 118.722 115.700 -0.544 0.000 3.681 140 S HA -0.178 4.294 4.470 0.003 0.000 0.473 140 S C 0.871 175.246 174.600 -0.376 0.000 0.830 140 S CA 0.936 58.916 58.200 -0.366 0.000 1.355 140 S CB -1.436 61.641 63.200 -0.205 0.000 0.892 140 S HN 1.648 nan 8.310 nan 0.000 0.649 141 K N -1.375 118.756 120.400 -0.448 0.000 3.577 141 K HA -0.314 4.008 4.320 0.003 0.000 0.300 141 K C -0.040 176.556 176.600 -0.007 0.000 1.235 141 K CA 2.255 58.480 56.287 -0.105 0.000 1.028 141 K CB -0.384 32.068 32.500 -0.080 0.000 1.306 141 K HN 0.594 nan 8.250 nan 0.000 0.432 142 K N -0.634 119.668 120.400 -0.162 0.000 2.395 142 K HA 0.375 4.697 4.320 0.003 0.000 0.247 142 K C -1.210 175.367 176.600 -0.037 0.000 0.973 142 K CA -0.686 55.570 56.287 -0.051 0.000 0.828 142 K CB 0.912 33.365 32.500 -0.078 0.000 1.272 142 K HN 0.006 nan 8.250 nan 0.000 0.439 143 Y N 1.579 121.942 120.300 0.105 0.000 2.436 143 Y HA 0.244 4.796 4.550 0.003 0.000 0.343 143 Y C 0.204 176.101 175.900 -0.005 0.000 1.008 143 Y CA 0.223 58.389 58.100 0.110 0.000 1.241 143 Y CB 0.755 39.274 38.460 0.098 0.000 1.153 143 Y HN 0.193 nan 8.280 nan 0.000 0.521 144 R N 2.120 122.693 120.500 0.122 0.000 2.514 144 R HA 0.528 4.870 4.340 0.003 0.000 0.301 144 R C -1.260 174.960 176.300 -0.134 0.000 0.962 144 R CA -0.990 55.034 56.100 -0.126 0.000 0.882 144 R CB 1.853 31.920 30.300 -0.389 0.000 1.143 144 R HN 0.477 nan 8.270 nan 0.000 0.452 145 V N 5.340 125.131 119.914 -0.206 0.000 2.461 145 V HA 0.231 4.353 4.120 0.003 0.000 0.275 145 V C -0.363 175.559 176.094 -0.286 0.000 1.047 145 V CA 0.380 62.620 62.300 -0.100 0.000 0.955 145 V CB 0.512 32.311 31.823 -0.041 0.000 0.988 145 V HN 0.744 nan 8.190 nan 0.000 0.471 146 F N 4.754 124.715 119.950 0.018 0.000 2.478 146 F HA 0.477 5.007 4.527 0.004 0.000 0.260 146 F C 1.829 177.640 175.800 0.019 0.000 0.974 146 F CA 0.662 58.667 58.000 0.008 0.000 1.075 146 F CB -0.697 38.322 39.000 0.033 0.000 1.165 146 F HN 0.580 nan 8.300 nan 0.000 0.692 147 G N 0.514 109.475 108.800 0.267 0.000 2.442 147 G HA2 0.407 4.369 3.960 0.003 0.000 0.249 147 G HA3 0.407 4.369 3.960 0.003 0.000 0.249 147 G C -1.143 173.825 174.900 0.114 0.000 1.263 147 G CA 0.114 45.310 45.100 0.159 0.000 0.846 147 G HN 0.298 nan 8.290 nan 0.000 0.555 148 E N 0.226 120.477 120.200 0.086 0.000 2.354 148 E HA 0.271 4.623 4.350 0.003 0.000 0.283 148 E C -0.643 176.003 176.600 0.076 0.000 0.938 148 E CA -0.597 55.843 56.400 0.066 0.000 0.777 148 E CB 1.592 31.311 29.700 0.032 0.000 1.222 148 E HN 0.405 nan 8.360 nan 0.000 0.423 149 T N 3.557 118.165 114.554 0.091 0.000 2.916 149 T HA 0.139 4.491 4.350 0.003 0.000 0.303 149 T C 1.083 175.829 174.700 0.078 0.000 1.025 149 T CA 0.283 62.460 62.100 0.129 0.000 1.142 149 T CB 0.344 69.298 68.868 0.142 0.000 0.947 149 T HN 0.421 nan 8.240 nan 0.000 0.544 150 L N 2.766 124.037 121.223 0.079 0.000 2.529 150 L HA 0.158 4.500 4.340 0.003 0.000 0.223 150 L C 1.420 178.323 176.870 0.054 0.000 1.113 150 L CA 0.312 55.182 54.840 0.050 0.000 0.861 150 L CB -0.016 42.066 42.059 0.039 0.000 1.012 150 L HN 0.686 nan 8.230 nan 0.000 0.461 151 D N 0.270 120.717 120.400 0.079 0.000 3.045 151 D HA 0.181 4.823 4.640 0.003 0.000 0.196 151 D C 0.464 176.805 176.300 0.068 0.000 1.520 151 D CA 0.095 54.140 54.000 0.075 0.000 1.466 151 D CB 0.211 41.061 40.800 0.083 0.000 1.152 151 D HN 0.109 nan 8.370 nan 0.000 0.254 152 I N -1.464 119.156 120.570 0.083 0.000 2.828 152 I HA 0.816 4.988 4.170 0.003 0.000 0.302 152 I C -0.365 175.713 176.117 -0.065 0.000 1.101 152 I CA -1.907 59.406 61.300 0.022 0.000 1.031 152 I CB 2.305 40.318 38.000 0.022 0.000 1.231 152 I HN 0.182 nan 8.210 nan 0.000 0.427 153 A N 3.700 126.440 122.820 -0.134 0.000 2.466 153 A HA 0.340 4.663 4.320 0.003 0.000 0.238 153 A C 1.220 178.528 177.584 -0.459 0.000 1.074 153 A CA -0.158 51.726 52.037 -0.256 0.000 0.774 153 A CB 0.406 19.282 19.000 -0.207 0.000 1.015 153 A HN 0.760 nan 8.150 nan 0.000 0.498 154 V N 2.741 122.270 119.914 -0.642 0.000 2.332 154 V HA -0.220 3.902 4.120 0.003 0.000 0.248 154 V C 2.705 178.603 176.094 -0.325 0.000 1.055 154 V CA 2.509 64.364 62.300 -0.742 0.000 1.038 154 V CB -1.735 29.811 31.823 -0.461 0.000 0.651 154 V HN 1.073 nan 8.190 nan 0.000 0.450 155 G N 0.011 108.676 108.800 -0.224 0.000 2.480 155 G HA2 -0.376 3.586 3.960 0.003 0.000 0.216 155 G HA3 -0.376 3.586 3.960 0.003 0.000 0.216 155 G C 1.430 176.263 174.900 -0.111 0.000 1.200 155 G CA 1.252 46.273 45.100 -0.130 0.000 0.782 155 G HN 0.586 nan 8.290 nan 0.000 0.554 156 N N -0.696 117.929 118.700 -0.125 0.000 2.036 156 N HA -0.219 4.523 4.740 0.003 0.000 0.195 156 N C 2.272 177.749 175.510 -0.056 0.000 1.037 156 N CA 1.886 54.890 53.050 -0.077 0.000 0.855 156 N CB -0.398 38.050 38.487 -0.065 0.000 1.033 156 N HN 0.366 nan 8.380 nan 0.000 0.423 157 C N -0.058 119.178 119.300 -0.106 0.000 2.429 157 C HA 0.008 4.470 4.460 0.003 0.000 0.277 157 C C 2.530 177.522 174.990 0.004 0.000 1.262 157 C CA 0.431 59.416 59.018 -0.053 0.000 1.733 157 C CB -1.384 26.291 27.740 -0.108 0.000 2.010 157 C HN 0.581 nan 8.230 nan 0.000 0.483 158 L N 0.612 121.822 121.223 -0.022 0.000 2.044 158 L HA -0.052 4.290 4.340 0.003 0.000 0.205 158 L C 2.472 179.406 176.870 0.107 0.000 1.075 158 L CA 2.112 56.986 54.840 0.057 0.000 0.747 158 L CB -0.617 41.466 42.059 0.039 0.000 0.903 158 L HN 0.294 nan 8.230 nan 0.000 0.435 159 D N -0.721 119.704 120.400 0.041 0.000 2.149 159 D HA -0.228 4.414 4.640 0.003 0.000 0.198 159 D C 2.134 178.471 176.300 0.062 0.000 0.990 159 D CA 0.935 54.952 54.000 0.029 0.000 0.839 159 D CB -0.038 40.744 40.800 -0.031 0.000 0.948 159 D HN 0.312 nan 8.370 nan 0.000 0.460 160 Q N -0.542 119.303 119.800 0.076 0.000 2.124 160 Q HA -0.140 4.203 4.340 0.003 0.000 0.202 160 Q C 2.134 178.227 176.000 0.155 0.000 0.977 160 Q CA 0.664 56.528 55.803 0.100 0.000 0.850 160 Q CB -0.332 28.454 28.738 0.081 0.000 0.901 160 Q HN 0.309 nan 8.270 nan 0.000 0.429 161 F N 0.936 120.893 119.950 0.011 0.000 2.102 161 F HA -0.165 4.364 4.527 0.003 0.000 0.298 161 F C 2.116 177.940 175.800 0.041 0.000 1.105 161 F CA 1.426 59.429 58.000 0.005 0.000 1.239 161 F CB -0.663 38.314 39.000 -0.038 0.000 0.991 161 F HN 0.057 nan 8.300 nan 0.000 0.474 162 A N 0.843 123.592 122.820 -0.118 0.000 1.873 162 A HA -0.260 4.062 4.320 0.003 0.000 0.218 162 A C 2.421 179.919 177.584 -0.144 0.000 1.193 162 A CA 2.098 54.020 52.037 -0.192 0.000 0.629 162 A CB -0.945 18.055 19.000 0.001 0.000 0.826 162 A HN 0.466 nan 8.150 nan 0.000 0.447 163 R N -2.532 117.963 120.500 -0.007 0.000 2.120 163 R HA -0.150 4.192 4.340 0.003 0.000 0.234 163 R C 2.087 178.390 176.300 0.005 0.000 1.123 163 R CA 1.571 57.692 56.100 0.034 0.000 0.975 163 R CB -0.410 29.954 30.300 0.107 0.000 0.866 163 R HN 0.757 nan 8.270 nan 0.000 0.446 164 Y N 0.420 120.645 120.300 -0.126 0.000 2.242 164 Y HA -0.165 4.387 4.550 0.003 0.000 0.291 164 Y C 1.804 177.591 175.900 -0.189 0.000 1.137 164 Y CA 1.183 59.218 58.100 -0.108 0.000 1.181 164 Y CB 0.224 38.654 38.460 -0.051 0.000 0.989 164 Y HN -0.226 nan 8.280 nan 0.000 0.527 165 V N 0.801 120.506 119.914 -0.348 0.000 3.461 165 V HA -0.109 4.013 4.120 0.003 0.000 0.267 165 V C 0.211 176.154 176.094 -0.252 0.000 1.186 165 V CA 1.183 63.170 62.300 -0.522 0.000 1.154 165 V CB -1.350 29.915 31.823 -0.929 0.000 0.802 165 V HN 0.557 nan 8.190 nan 0.000 0.474 166 N N 0.484 119.075 118.700 -0.182 0.000 2.746 166 N HA -0.158 4.584 4.740 0.003 0.000 0.250 166 N C -0.447 175.001 175.510 -0.104 0.000 1.055 166 N CA -0.155 52.827 53.050 -0.113 0.000 0.699 166 N CB -0.987 37.444 38.487 -0.094 0.000 0.919 166 N HN 0.408 nan 8.380 nan 0.000 0.548 167 L N 0.103 121.269 121.223 -0.095 0.000 2.375 167 L HA 0.596 4.938 4.340 0.003 0.000 0.268 167 L C -1.583 175.302 176.870 0.024 0.000 1.058 167 L CA -1.842 52.959 54.840 -0.066 0.000 0.803 167 L CB 0.523 42.565 42.059 -0.029 0.000 1.212 167 L HN -0.091 nan 8.230 nan 0.000 0.451 168 P HA -0.031 nan 4.420 nan 0.000 0.270 168 P C 0.051 177.525 177.300 0.289 0.000 1.227 168 P CA -0.082 63.106 63.100 0.148 0.000 0.788 168 P CB 0.438 32.233 31.700 0.158 0.000 0.926 169 H N 0.293 119.425 119.070 0.103 0.000 2.495 169 H HA 0.038 4.596 4.556 0.003 0.000 0.287 169 H C -1.095 174.260 175.328 0.046 0.000 1.033 169 H CA 0.440 56.522 56.048 0.057 0.000 1.307 169 H CB -1.373 28.404 29.762 0.025 0.000 1.401 169 H HN 0.329 nan 8.280 nan 0.000 0.555 170 P HA 0.163 nan 4.420 nan 0.000 0.256 170 P C 1.044 178.327 177.300 -0.029 0.000 1.689 170 P CA 0.143 63.221 63.100 -0.037 0.000 1.124 170 P CB 0.779 32.435 31.700 -0.072 0.000 1.766 171 G N 2.797 111.607 108.800 0.016 0.000 2.404 171 G HA2 -0.192 3.770 3.960 0.003 0.000 0.215 171 G HA3 -0.192 3.770 3.960 0.003 0.000 0.215 171 G C 1.547 176.456 174.900 0.015 0.000 1.174 171 G CA 0.714 45.868 45.100 0.090 0.000 0.780 171 G HN 0.466 nan 8.290 nan 0.000 0.537 172 G N 2.310 111.093 108.800 -0.028 0.000 2.843 172 G HA2 -0.319 3.643 3.960 0.003 0.000 0.232 172 G HA3 -0.319 3.643 3.960 0.003 0.000 0.232 172 G C 0.348 175.211 174.900 -0.062 0.000 1.186 172 G CA 1.771 46.856 45.100 -0.025 0.000 0.766 172 G HN 0.469 nan 8.290 nan 0.000 0.647 173 P HA -0.176 nan 4.420 nan 0.000 0.216 173 P C 1.351 178.547 177.300 -0.172 0.000 1.157 173 P CA 1.894 64.834 63.100 -0.266 0.000 0.880 173 P CB -0.333 31.052 31.700 -0.525 0.000 0.791 174 Y N -0.866 119.461 120.300 0.045 0.000 2.373 174 Y HA -0.013 4.539 4.550 0.003 0.000 0.293 174 Y C 2.601 178.538 175.900 0.062 0.000 1.129 174 Y CA 0.260 58.386 58.100 0.043 0.000 1.226 174 Y CB -1.469 37.004 38.460 0.022 0.000 1.000 174 Y HN -0.085 nan 8.280 nan 0.000 0.549 175 I N -0.200 120.483 120.570 0.188 0.000 2.500 175 I HA -0.192 3.980 4.170 0.003 0.000 0.252 175 I C 2.406 178.622 176.117 0.165 0.000 1.142 175 I CA 1.223 62.633 61.300 0.182 0.000 1.451 175 I CB -0.187 37.930 38.000 0.195 0.000 1.093 175 I HN 0.240 nan 8.210 nan 0.000 0.430 176 E N 0.958 121.241 120.200 0.139 0.000 2.107 176 E HA -0.211 4.141 4.350 0.003 0.000 0.191 176 E C 2.044 178.728 176.600 0.139 0.000 0.982 176 E CA 0.822 57.308 56.400 0.144 0.000 0.809 176 E CB 0.237 30.007 29.700 0.116 0.000 0.756 176 E HN 0.293 nan 8.360 nan 0.000 0.459 177 E N 0.695 120.975 120.200 0.133 0.000 2.017 177 E HA -0.179 4.173 4.350 0.003 0.000 0.193 177 E C 2.281 178.965 176.600 0.139 0.000 0.997 177 E CA 0.946 57.428 56.400 0.137 0.000 0.804 177 E CB -0.326 29.479 29.700 0.174 0.000 0.757 177 E HN 0.325 nan 8.360 nan 0.000 0.448 178 L N 0.449 121.764 121.223 0.154 0.000 2.131 178 L HA -0.161 4.181 4.340 0.003 0.000 0.210 178 L C 2.492 179.458 176.870 0.159 0.000 1.092 178 L CA 1.038 55.963 54.840 0.143 0.000 0.759 178 L CB -0.417 41.729 42.059 0.145 0.000 0.903 178 L HN 0.071 nan 8.230 nan 0.000 0.435 179 A N 0.203 123.135 122.820 0.186 0.000 1.908 179 A HA -0.213 4.109 4.320 0.003 0.000 0.218 179 A C 2.328 180.058 177.584 0.245 0.000 1.181 179 A CA 1.480 53.664 52.037 0.244 0.000 0.627 179 A CB -0.472 18.665 19.000 0.227 0.000 0.818 179 A HN 0.350 nan 8.150 nan 0.000 0.445 180 R N -0.664 119.943 120.500 0.177 0.000 2.328 180 R HA -0.005 4.337 4.340 0.003 0.000 0.207 180 R C 1.057 177.400 176.300 0.072 0.000 1.056 180 R CA 1.122 57.301 56.100 0.131 0.000 1.016 180 R CB -0.078 30.289 30.300 0.111 0.000 0.872 180 R HN 0.450 nan 8.270 nan 0.000 0.471 181 K N -0.326 120.117 120.400 0.072 0.000 2.374 181 K HA 0.133 4.456 4.320 0.003 0.000 0.202 181 K C 0.600 177.208 176.600 0.014 0.000 1.040 181 K CA -0.200 56.109 56.287 0.038 0.000 1.085 181 K CB 1.463 33.995 32.500 0.053 0.000 0.873 181 K HN 0.077 nan 8.250 nan 0.000 0.539 182 G N 0.882 109.688 108.800 0.010 0.000 2.503 182 G HA2 0.034 3.996 3.960 0.003 0.000 0.257 182 G HA3 0.034 3.996 3.960 0.003 0.000 0.257 182 G C 0.211 175.003 174.900 -0.181 0.000 1.214 182 G CA -0.137 44.949 45.100 -0.024 0.000 0.839 182 G HN 0.013 nan 8.290 nan 0.000 0.559 183 K N -0.372 119.954 120.400 -0.125 0.000 2.474 183 K HA 0.125 4.447 4.320 0.003 0.000 0.202 183 K C 0.607 177.140 176.600 -0.111 0.000 1.248 183 K CA 0.026 56.223 56.287 -0.150 0.000 0.946 183 K CB 0.367 32.824 32.500 -0.072 0.000 1.102 183 K HN 0.408 nan 8.250 nan 0.000 0.541 184 K N 2.526 122.914 120.400 -0.021 0.000 2.265 184 K HA 0.147 4.469 4.320 0.003 0.000 0.267 184 K C -0.802 175.886 176.600 0.146 0.000 0.994 184 K CA -0.478 55.837 56.287 0.047 0.000 0.860 184 K CB 0.949 33.480 32.500 0.053 0.000 1.099 184 K HN -0.040 nan 8.250 nan 0.000 0.448 185 L N 6.884 128.221 121.223 0.190 0.000 2.407 185 L HA 0.163 4.505 4.340 0.003 0.000 0.282 185 L C -0.627 176.369 176.870 0.209 0.000 1.110 185 L CA 0.043 55.056 54.840 0.289 0.000 0.863 185 L CB 0.603 42.824 42.059 0.270 0.000 1.207 185 L HN 0.438 nan 8.230 nan 0.000 0.454 186 V N 4.537 124.567 119.914 0.194 0.000 2.881 186 V HA 0.047 4.169 4.120 0.003 0.000 0.303 186 V C 0.359 176.512 176.094 0.098 0.000 1.070 186 V CA -0.732 61.634 62.300 0.109 0.000 1.074 186 V CB 1.330 33.187 31.823 0.056 0.000 1.012 186 V HN 0.733 nan 8.190 nan 0.000 0.482 187 D N 2.965 123.388 120.400 0.038 0.000 2.343 187 D HA 0.470 5.113 4.640 0.003 0.000 0.255 187 D C -0.694 175.478 176.300 -0.212 0.000 1.187 187 D CA 0.262 54.260 54.000 -0.002 0.000 0.875 187 D CB 0.282 41.093 40.800 0.020 0.000 1.136 187 D HN 0.420 nan 8.370 nan 0.000 0.469 188 L N 4.337 125.233 121.223 -0.545 0.000 2.376 188 L HA 0.480 4.822 4.340 0.003 0.000 0.258 188 L C -2.309 174.218 176.870 -0.573 0.000 1.013 188 L CA -2.301 52.092 54.840 -0.745 0.000 0.822 188 L CB 2.424 43.778 42.059 -1.175 0.000 1.388 188 L HN 0.319 nan 8.230 nan 0.000 0.413 189 P HA 0.085 nan 4.420 nan 0.000 0.273 189 P C -1.174 176.105 177.300 -0.035 0.000 1.428 189 P CA -0.038 62.991 63.100 -0.118 0.000 0.995 189 P CB -0.282 31.354 31.700 -0.108 0.000 1.286 190 Y N 3.699 124.022 120.300 0.038 0.000 2.569 190 Y HA 0.201 4.753 4.550 0.004 0.000 0.332 190 Y C 0.455 176.348 175.900 -0.011 0.000 1.120 190 Y CA 0.874 59.032 58.100 0.097 0.000 1.416 190 Y CB 0.427 38.987 38.460 0.166 0.000 1.210 190 Y HN 0.275 nan 8.280 nan 0.000 0.528 191 T N 3.609 118.066 114.554 -0.163 0.000 2.906 191 T HA 0.601 4.953 4.350 0.003 0.000 0.302 191 T C -1.206 173.414 174.700 -0.134 0.000 1.002 191 T CA -0.864 61.178 62.100 -0.097 0.000 0.988 191 T CB 0.746 69.535 68.868 -0.132 0.000 0.972 191 T HN 0.321 nan 8.240 nan 0.000 0.447 192 V N 4.037 123.956 119.914 0.009 0.000 2.444 192 V HA 0.509 4.631 4.120 0.003 0.000 0.294 192 V C -0.346 175.772 176.094 0.040 0.000 1.022 192 V CA -0.849 61.467 62.300 0.026 0.000 0.850 192 V CB 1.888 33.782 31.823 0.120 0.000 0.992 192 V HN 0.769 nan 8.190 nan 0.000 0.426 193 K N 4.101 124.519 120.400 0.030 0.000 2.432 193 K HA 0.520 4.842 4.320 0.003 0.000 0.226 193 K C 0.887 177.523 176.600 0.060 0.000 1.057 193 K CA 0.459 56.774 56.287 0.047 0.000 1.034 193 K CB 1.080 33.602 32.500 0.037 0.000 1.561 193 K HN 1.018 nan 8.250 nan 0.000 0.492 194 G N 2.703 111.549 108.800 0.076 0.000 2.889 194 G HA2 -0.377 3.585 3.960 0.003 0.000 0.308 194 G HA3 -0.377 3.585 3.960 0.003 0.000 0.308 194 G C 0.822 175.777 174.900 0.091 0.000 1.248 194 G CA 0.372 45.523 45.100 0.084 0.000 0.982 194 G HN 0.493 nan 8.290 nan 0.000 0.571 195 M N 1.250 120.901 119.600 0.085 0.000 2.414 195 M HA 0.202 4.684 4.480 0.003 0.000 0.251 195 M C 0.043 176.394 176.300 0.085 0.000 1.116 195 M CA 0.210 55.571 55.300 0.101 0.000 1.056 195 M CB 0.116 32.786 32.600 0.117 0.000 1.388 195 M HN 0.364 nan 8.290 nan 0.000 0.487 196 D N 0.608 121.044 120.400 0.061 0.000 2.432 196 D HA 0.528 5.171 4.640 0.003 0.000 0.258 196 D C -0.257 176.055 176.300 0.021 0.000 1.146 196 D CA -0.065 53.964 54.000 0.048 0.000 1.015 196 D CB 1.471 42.294 40.800 0.037 0.000 1.107 196 D HN 0.070 nan 8.370 nan 0.000 0.529 197 I N -0.523 120.053 120.570 0.011 0.000 2.892 197 I HA 0.648 4.820 4.170 0.003 0.000 0.306 197 I C -0.521 175.555 176.117 -0.068 0.000 1.078 197 I CA -1.213 60.036 61.300 -0.085 0.000 1.032 197 I CB 2.092 40.002 38.000 -0.150 0.000 1.229 197 I HN 0.221 nan 8.210 nan 0.000 0.435 198 A N 2.737 125.447 122.820 -0.184 0.000 2.355 198 A HA 0.779 5.101 4.320 0.003 0.000 0.317 198 A C -0.749 176.674 177.584 -0.268 0.000 1.094 198 A CA -0.273 51.701 52.037 -0.106 0.000 0.764 198 A CB 0.772 19.736 19.000 -0.060 0.000 1.230 198 A HN 0.717 nan 8.150 nan 0.000 0.448 199 F N 0.859 120.780 119.950 -0.048 0.000 2.637 199 F HA 0.021 4.550 4.527 0.003 0.000 0.284 199 F C 2.557 178.318 175.800 -0.064 0.000 1.105 199 F CA 1.193 59.155 58.000 -0.063 0.000 1.356 199 F CB 0.301 39.270 39.000 -0.052 0.000 1.096 199 F HN 0.577 nan 8.300 nan 0.000 0.616 200 S N -0.200 115.575 115.700 0.125 0.000 2.469 200 S HA -0.096 4.376 4.470 0.003 0.000 0.238 200 S C 2.225 176.827 174.600 0.005 0.000 0.998 200 S CA 1.108 59.343 58.200 0.058 0.000 0.957 200 S CB -1.169 62.062 63.200 0.052 0.000 0.764 200 S HN 0.347 nan 8.310 nan 0.000 0.514 201 G N 2.106 110.893 108.800 -0.021 0.000 2.424 201 G HA2 -0.062 3.900 3.960 0.003 0.000 0.214 201 G HA3 -0.062 3.900 3.960 0.003 0.000 0.214 201 G C 1.282 176.129 174.900 -0.088 0.000 1.202 201 G CA 0.775 45.843 45.100 -0.053 0.000 0.793 201 G HN 0.467 nan 8.290 nan 0.000 0.534 202 L N 0.430 121.585 121.223 -0.113 0.000 2.127 202 L HA -0.005 4.337 4.340 0.003 0.000 0.211 202 L C 2.474 179.249 176.870 -0.158 0.000 1.089 202 L CA 1.568 56.311 54.840 -0.162 0.000 0.757 202 L CB -0.606 41.353 42.059 -0.168 0.000 0.899 202 L HN 0.210 nan 8.230 nan 0.000 0.434 203 L N -0.949 120.223 121.223 -0.086 0.000 1.994 203 L HA -0.162 4.180 4.340 0.003 0.000 0.208 203 L C 2.305 179.098 176.870 -0.129 0.000 1.071 203 L CA 2.551 57.335 54.840 -0.093 0.000 0.745 203 L CB -1.311 40.741 42.059 -0.012 0.000 0.892 203 L HN 0.336 nan 8.230 nan 0.000 0.431 204 T N 0.121 114.614 114.554 -0.101 0.000 2.788 204 T HA -0.114 4.238 4.350 0.003 0.000 0.268 204 T C 1.935 176.566 174.700 -0.114 0.000 1.044 204 T CA 1.246 63.282 62.100 -0.106 0.000 1.139 204 T CB -0.615 68.215 68.868 -0.064 0.000 0.867 204 T HN 0.526 nan 8.240 nan 0.000 0.454 205 A N 1.668 124.411 122.820 -0.128 0.000 1.883 205 A HA 0.116 4.438 4.320 0.003 0.000 0.217 205 A C 2.677 180.168 177.584 -0.154 0.000 1.186 205 A CA 1.905 53.860 52.037 -0.138 0.000 0.624 205 A CB -1.199 17.693 19.000 -0.181 0.000 0.822 205 A HN 0.516 nan 8.150 nan 0.000 0.444 206 A N -1.042 121.630 122.820 -0.246 0.000 1.898 206 A HA -0.083 4.239 4.320 0.003 0.000 0.216 206 A C 2.253 179.775 177.584 -0.104 0.000 1.181 206 A CA 1.777 53.608 52.037 -0.344 0.000 0.620 206 A CB -0.513 18.005 19.000 -0.804 0.000 0.819 206 A HN 0.519 nan 8.150 nan 0.000 0.442 207 M N -0.951 118.595 119.600 -0.091 0.000 2.108 207 M HA -0.199 4.283 4.480 0.003 0.000 0.261 207 M C 2.346 178.689 176.300 0.071 0.000 1.066 207 M CA 1.676 56.911 55.300 -0.108 0.000 1.107 207 M CB -0.172 32.128 32.600 -0.500 0.000 1.356 207 M HN 0.381 nan 8.290 nan 0.000 0.406 208 R N -0.721 119.799 120.500 0.033 0.000 2.100 208 R HA 0.084 4.427 4.340 0.003 0.000 0.220 208 R C 2.277 178.643 176.300 0.110 0.000 1.091 208 R CA 1.037 57.184 56.100 0.077 0.000 0.986 208 R CB -0.466 29.847 30.300 0.021 0.000 0.888 208 R HN 0.330 nan 8.270 nan 0.000 0.444 209 A N 0.851 123.725 122.820 0.090 0.000 1.978 209 A HA -0.241 4.081 4.320 0.003 0.000 0.220 209 A C 1.928 179.632 177.584 0.199 0.000 1.170 209 A CA 1.301 53.398 52.037 0.099 0.000 0.636 209 A CB -0.607 18.419 19.000 0.043 0.000 0.810 209 A HN 0.446 nan 8.150 nan 0.000 0.448 210 Y N 1.085 121.487 120.300 0.169 0.000 2.184 210 Y HA -0.119 4.433 4.550 0.003 0.000 0.290 210 Y C 1.601 177.607 175.900 0.176 0.000 1.129 210 Y CA 1.792 60.031 58.100 0.231 0.000 1.144 210 Y CB -0.396 38.302 38.460 0.397 0.000 0.995 210 Y HN 0.363 nan 8.280 nan 0.000 0.513 211 D N 0.142 120.597 120.400 0.092 0.000 2.219 211 D HA -0.099 4.543 4.640 0.003 0.000 0.205 211 D C 2.204 178.481 176.300 -0.037 0.000 0.970 211 D CA 1.272 55.253 54.000 -0.033 0.000 0.851 211 D CB -0.426 40.439 40.800 0.109 0.000 0.943 211 D HN 0.458 nan 8.370 nan 0.000 0.488 212 A N -0.432 122.398 122.820 0.016 0.000 1.969 212 A HA 0.270 4.592 4.320 0.003 0.000 0.218 212 A C 2.032 179.613 177.584 -0.005 0.000 1.169 212 A CA 1.980 54.024 52.037 0.012 0.000 0.635 212 A CB -0.211 18.808 19.000 0.032 0.000 0.810 212 A HN 0.338 nan 8.150 nan 0.000 0.445 213 G N -2.085 106.708 108.800 -0.012 0.000 2.421 213 G HA2 -0.118 3.844 3.960 0.003 0.000 0.188 213 G HA3 -0.118 3.844 3.960 0.003 0.000 0.188 213 G C -0.038 174.880 174.900 0.029 0.000 1.001 213 G CA 0.095 45.186 45.100 -0.014 0.000 0.693 213 G HN 0.332 nan 8.290 nan 0.000 0.479 214 E N 1.346 121.583 120.200 0.063 0.000 2.508 214 E HA 0.070 4.423 4.350 0.003 0.000 0.266 214 E C 0.862 177.538 176.600 0.126 0.000 1.010 214 E CA 0.153 56.607 56.400 0.091 0.000 0.955 214 E CB 0.326 30.089 29.700 0.105 0.000 0.946 214 E HN 0.400 nan 8.360 nan 0.000 0.454 215 R N 2.676 123.244 120.500 0.115 0.000 2.538 215 R HA -0.046 4.296 4.340 0.003 0.000 0.282 215 R C 1.636 178.048 176.300 0.188 0.000 1.009 215 R CA -0.180 55.998 56.100 0.129 0.000 1.063 215 R CB 0.379 30.738 30.300 0.098 0.000 0.945 215 R HN 0.535 nan 8.270 nan 0.000 0.414 216 L N 2.869 124.226 121.223 0.223 0.000 2.012 216 L HA -0.273 4.070 4.340 0.003 0.000 0.210 216 L C 1.595 178.588 176.870 0.205 0.000 1.073 216 L CA 1.862 56.858 54.840 0.261 0.000 0.748 216 L CB -0.135 42.058 42.059 0.223 0.000 0.891 216 L HN 0.666 nan 8.230 nan 0.000 0.431 217 E N 0.213 120.507 120.200 0.157 0.000 2.108 217 E HA -0.267 4.085 4.350 0.003 0.000 0.203 217 E C 1.754 178.451 176.600 0.162 0.000 1.022 217 E CA 1.925 58.408 56.400 0.139 0.000 0.823 217 E CB -0.188 29.570 29.700 0.097 0.000 0.744 217 E HN 0.530 nan 8.360 nan 0.000 0.456 218 D N -0.220 120.272 120.400 0.153 0.000 2.075 218 D HA -0.108 4.534 4.640 0.003 0.000 0.196 218 D C 2.114 178.536 176.300 0.203 0.000 0.985 218 D CA 0.941 55.043 54.000 0.170 0.000 0.834 218 D CB -0.452 40.426 40.800 0.130 0.000 0.987 218 D HN 0.172 nan 8.370 nan 0.000 0.452 219 I N 0.949 121.630 120.570 0.185 0.000 2.236 219 I HA -0.349 3.823 4.170 0.003 0.000 0.249 219 I C 2.596 178.769 176.117 0.092 0.000 1.102 219 I CA 0.899 62.282 61.300 0.139 0.000 1.365 219 I CB -0.420 37.717 38.000 0.227 0.000 1.051 219 I HN 0.069 nan 8.210 nan 0.000 0.420 220 C N -0.443 118.972 119.300 0.192 0.000 2.446 220 C HA -0.201 4.261 4.460 0.003 0.000 0.277 220 C C 2.798 177.862 174.990 0.122 0.000 1.275 220 C CA 0.656 59.782 59.018 0.180 0.000 1.727 220 C CB -0.990 26.889 27.740 0.231 0.000 2.010 220 C HN 0.557 nan 8.230 nan 0.000 0.486 221 Y N 3.236 123.576 120.300 0.065 0.000 2.070 221 Y HA -0.248 4.304 4.550 0.004 0.000 0.280 221 Y C 2.694 178.618 175.900 0.041 0.000 1.148 221 Y CA 2.324 60.456 58.100 0.054 0.000 1.125 221 Y CB -0.660 37.837 38.460 0.062 0.000 0.975 221 Y HN 0.396 nan 8.280 nan 0.000 0.492 222 S N 0.294 115.972 115.700 -0.036 0.000 2.399 222 S HA -0.201 4.271 4.470 0.003 0.000 0.231 222 S C 1.940 176.545 174.600 0.008 0.000 1.022 222 S CA 1.181 59.368 58.200 -0.022 0.000 0.983 222 S CB -1.111 62.224 63.200 0.224 0.000 0.803 222 S HN 0.459 nan 8.310 nan 0.000 0.480 223 L N 1.846 123.003 121.223 -0.110 0.000 1.990 223 L HA -0.166 4.176 4.340 0.003 0.000 0.213 223 L C 2.628 179.334 176.870 -0.273 0.000 1.072 223 L CA 1.918 56.635 54.840 -0.204 0.000 0.755 223 L CB -0.984 40.886 42.059 -0.315 0.000 0.889 223 L HN 0.319 nan 8.230 nan 0.000 0.432 224 Q N -0.929 118.633 119.800 -0.396 0.000 2.030 224 Q HA -0.257 4.086 4.340 0.003 0.000 0.204 224 Q C 2.157 177.793 176.000 -0.607 0.000 0.986 224 Q CA 1.778 57.100 55.803 -0.803 0.000 0.843 224 Q CB -0.228 28.176 28.738 -0.557 0.000 0.904 224 Q HN 0.429 nan 8.270 nan 0.000 0.420 225 E N -0.027 119.916 120.200 -0.428 0.000 2.147 225 E HA -0.196 4.156 4.350 0.003 0.000 0.199 225 E C 1.526 177.984 176.600 -0.237 0.000 1.005 225 E CA 1.382 57.567 56.400 -0.359 0.000 0.810 225 E CB -0.198 29.169 29.700 -0.555 0.000 0.736 225 E HN 0.462 nan 8.360 nan 0.000 0.460 226 Y N -0.769 119.416 120.300 -0.192 0.000 2.314 226 Y HA 0.072 4.625 4.550 0.004 0.000 0.294 226 Y C 2.190 177.979 175.900 -0.185 0.000 1.119 226 Y CA 0.816 58.852 58.100 -0.106 0.000 1.179 226 Y CB -0.290 38.100 38.460 -0.117 0.000 1.025 226 Y HN 0.061 nan 8.280 nan 0.000 0.541 227 A N -0.019 122.753 122.820 -0.080 0.000 1.873 227 A HA -0.130 4.192 4.320 0.003 0.000 0.215 227 A C 1.731 179.439 177.584 0.207 0.000 1.186 227 A CA 1.646 53.708 52.037 0.041 0.000 0.616 227 A CB -0.974 17.973 19.000 -0.089 0.000 0.823 227 A HN 0.385 nan 8.150 nan 0.000 0.442 228 F N 0.415 120.424 119.950 0.098 0.000 2.335 228 F HA 0.057 4.586 4.527 0.003 0.000 0.296 228 F C 2.696 178.557 175.800 0.103 0.000 1.091 228 F CA 0.538 58.589 58.000 0.084 0.000 1.399 228 F CB -1.143 37.889 39.000 0.052 0.000 1.067 228 F HN 0.107 nan 8.300 nan 0.000 0.520 229 S N 0.932 116.797 115.700 0.275 0.000 2.368 229 S HA -0.189 4.283 4.470 0.003 0.000 0.225 229 S C 2.074 176.871 174.600 0.329 0.000 1.030 229 S CA 1.651 60.049 58.200 0.330 0.000 0.999 229 S CB -0.498 62.831 63.200 0.215 0.000 0.844 229 S HN 0.517 nan 8.310 nan 0.000 0.459 230 M N -0.066 119.590 119.600 0.093 0.000 2.492 230 M HA 0.166 4.648 4.480 0.003 0.000 0.262 230 M C 1.718 178.040 176.300 0.036 0.000 1.090 230 M CA 1.171 56.411 55.300 -0.100 0.000 1.110 230 M CB -0.505 31.634 32.600 -0.768 0.000 1.407 230 M HN 0.149 nan 8.290 nan 0.000 0.470 231 L N 1.190 122.499 121.223 0.144 0.000 2.023 231 L HA -0.084 4.258 4.340 0.003 0.000 0.205 231 L C 2.484 179.401 176.870 0.078 0.000 1.073 231 L CA 1.739 56.677 54.840 0.162 0.000 0.745 231 L CB -0.614 41.589 42.059 0.241 0.000 0.900 231 L HN 0.421 nan 8.230 nan 0.000 0.435 232 T N -2.292 112.288 114.554 0.042 0.000 3.007 232 T HA -0.175 4.177 4.350 0.003 0.000 0.270 232 T C 1.575 176.173 174.700 -0.170 0.000 1.107 232 T CA 0.762 62.761 62.100 -0.168 0.000 1.118 232 T CB -0.094 68.510 68.868 -0.439 0.000 0.889 232 T HN 0.325 nan 8.240 nan 0.000 0.506 233 E N 1.089 121.331 120.200 0.070 0.000 2.047 233 E HA -0.097 4.255 4.350 0.003 0.000 0.191 233 E C 2.307 178.958 176.600 0.085 0.000 0.987 233 E CA 1.100 57.596 56.400 0.161 0.000 0.799 233 E CB -0.087 29.793 29.700 0.299 0.000 0.752 233 E HN 0.560 nan 8.360 nan 0.000 0.449 234 I N -0.047 120.570 120.570 0.078 0.000 2.439 234 I HA -0.127 4.045 4.170 0.003 0.000 0.251 234 I C 1.721 177.867 176.117 0.048 0.000 1.139 234 I CA 1.314 62.660 61.300 0.077 0.000 1.438 234 I CB -1.289 36.765 38.000 0.090 0.000 1.085 234 I HN -0.032 nan 8.210 nan 0.000 0.427 235 T N 1.386 115.949 114.554 0.014 0.000 2.788 235 T HA -0.197 4.155 4.350 0.003 0.000 0.268 235 T C 1.771 176.440 174.700 -0.052 0.000 1.044 235 T CA 1.866 63.957 62.100 -0.014 0.000 1.139 235 T CB -0.278 68.570 68.868 -0.033 0.000 0.867 235 T HN 0.526 nan 8.240 nan 0.000 0.454 236 E N 1.105 121.258 120.200 -0.077 0.000 2.077 236 E HA -0.169 4.183 4.350 0.003 0.000 0.193 236 E C 2.476 179.034 176.600 -0.070 0.000 0.989 236 E CA 0.894 57.247 56.400 -0.079 0.000 0.800 236 E CB 0.011 29.674 29.700 -0.061 0.000 0.746 236 E HN 0.380 nan 8.360 nan 0.000 0.452 237 R N -0.163 120.320 120.500 -0.029 0.000 2.091 237 R HA -0.165 4.178 4.340 0.003 0.000 0.238 237 R C 2.370 178.623 176.300 -0.078 0.000 1.136 237 R CA 1.267 57.348 56.100 -0.032 0.000 0.959 237 R CB -0.313 30.042 30.300 0.091 0.000 0.856 237 R HN 0.178 nan 8.270 nan 0.000 0.437 238 A N 1.273 124.074 122.820 -0.031 0.000 1.897 238 A HA -0.094 4.228 4.320 0.003 0.000 0.215 238 A C 2.098 179.573 177.584 -0.181 0.000 1.181 238 A CA 0.652 52.621 52.037 -0.112 0.000 0.620 238 A CB -0.502 18.432 19.000 -0.109 0.000 0.821 238 A HN 0.219 nan 8.150 nan 0.000 0.443 239 L N -0.546 120.599 121.223 -0.130 0.000 2.137 239 L HA -0.260 4.082 4.340 0.003 0.000 0.213 239 L C 2.554 179.343 176.870 -0.136 0.000 1.085 239 L CA 2.257 57.030 54.840 -0.112 0.000 0.760 239 L CB -0.949 41.059 42.059 -0.084 0.000 0.893 239 L HN 0.464 nan 8.230 nan 0.000 0.434 240 A N -1.517 121.180 122.820 -0.205 0.000 1.850 240 A HA -0.150 4.172 4.320 0.003 0.000 0.212 240 A C 1.965 179.423 177.584 -0.209 0.000 1.208 240 A CA 0.664 52.565 52.037 -0.228 0.000 0.609 240 A CB -0.722 18.090 19.000 -0.314 0.000 0.860 240 A HN 0.517 nan 8.150 nan 0.000 0.448 241 H N 0.696 119.692 119.070 -0.124 0.000 2.390 241 H HA -0.112 4.446 4.556 0.004 0.000 0.298 241 H C 2.315 177.522 175.328 -0.202 0.000 1.106 241 H CA 2.123 58.083 56.048 -0.147 0.000 1.297 241 H CB -0.714 28.944 29.762 -0.174 0.000 1.375 241 H HN 0.657 nan 8.280 nan 0.000 0.509 242 T N -0.993 113.453 114.554 -0.179 0.000 3.057 242 T HA -0.061 4.291 4.350 0.003 0.000 0.254 242 T C 0.509 175.150 174.700 -0.098 0.000 1.094 242 T CA 0.240 62.224 62.100 -0.195 0.000 1.088 242 T CB -0.464 68.225 68.868 -0.298 0.000 0.934 242 T HN 0.375 nan 8.240 nan 0.000 0.497 243 N N 2.064 120.713 118.700 -0.087 0.000 2.691 243 N HA -0.185 4.557 4.740 0.003 0.000 0.277 243 N C -0.752 174.739 175.510 -0.031 0.000 1.029 243 N CA 0.453 53.470 53.050 -0.055 0.000 0.798 243 N CB -1.186 37.277 38.487 -0.039 0.000 0.922 243 N HN 0.412 nan 8.380 nan 0.000 0.562 244 K N -0.161 120.223 120.400 -0.026 0.000 2.095 244 K HA 0.574 4.896 4.320 0.003 0.000 0.252 244 K C 1.446 178.058 176.600 0.020 0.000 0.977 244 K CA -0.266 56.027 56.287 0.010 0.000 0.900 244 K CB 1.138 33.655 32.500 0.028 0.000 1.060 244 K HN 0.347 nan 8.250 nan 0.000 0.449 245 G N 0.384 109.211 108.800 0.044 0.000 3.088 245 G HA2 -0.000 3.962 3.960 0.003 0.000 0.217 245 G HA3 -0.000 3.962 3.960 0.003 0.000 0.217 245 G C -0.221 174.723 174.900 0.074 0.000 1.159 245 G CA -0.069 45.060 45.100 0.049 0.000 0.760 245 G HN 0.623 nan 8.290 nan 0.000 0.550 246 E N -0.574 119.688 120.200 0.103 0.000 2.331 246 E HA 0.522 4.874 4.350 0.003 0.000 0.275 246 E C -1.746 174.944 176.600 0.150 0.000 0.895 246 E CA -0.950 55.546 56.400 0.161 0.000 0.753 246 E CB 2.380 32.291 29.700 0.352 0.000 1.216 246 E HN -0.122 nan 8.360 nan 0.000 0.434 247 V N 3.128 123.129 119.914 0.146 0.000 2.305 247 V HA 0.305 4.427 4.120 0.003 0.000 0.275 247 V C -0.171 176.039 176.094 0.194 0.000 1.020 247 V CA -0.532 61.868 62.300 0.168 0.000 0.811 247 V CB 0.811 32.740 31.823 0.176 0.000 1.031 247 V HN 0.805 nan 8.190 nan 0.000 0.439 248 M N 4.215 123.913 119.600 0.165 0.000 2.342 248 M HA 0.626 5.108 4.480 0.003 0.000 0.332 248 M C -1.060 175.288 176.300 0.080 0.000 1.166 248 M CA -0.824 54.538 55.300 0.103 0.000 1.086 248 M CB 1.787 34.451 32.600 0.107 0.000 1.541 248 M HN 0.582 nan 8.290 nan 0.000 0.462 249 L N 5.715 126.945 121.223 0.012 0.000 2.417 249 L HA 0.436 4.778 4.340 0.003 0.000 0.259 249 L C -0.970 175.930 176.870 0.050 0.000 1.023 249 L CA -0.432 54.441 54.840 0.055 0.000 0.901 249 L CB 0.848 42.962 42.059 0.091 0.000 1.227 249 L HN 0.522 nan 8.230 nan 0.000 0.454 250 V N 1.527 121.499 119.914 0.096 0.000 3.369 250 V HA 1.005 5.127 4.120 0.003 0.000 0.309 250 V C 0.811 177.023 176.094 0.197 0.000 1.069 250 V CA -0.234 62.154 62.300 0.147 0.000 1.042 250 V CB 0.722 32.635 31.823 0.149 0.000 1.192 250 V HN 1.014 nan 8.190 nan 0.000 0.447 251 G N -0.771 108.184 108.800 0.258 0.000 2.650 251 G HA2 0.281 4.243 3.960 0.003 0.000 0.686 251 G HA3 0.281 4.243 3.960 0.003 0.000 0.686 251 G C 0.472 175.433 174.900 0.101 0.000 1.205 251 G CA -0.169 45.040 45.100 0.182 0.000 0.781 251 G HN 1.459 nan 8.290 nan 0.000 0.648 252 G N -0.496 108.345 108.800 0.069 0.000 2.631 252 G HA2 0.018 3.980 3.960 0.003 0.000 0.219 252 G HA3 0.018 3.980 3.960 0.003 0.000 0.219 252 G C 2.059 176.950 174.900 -0.014 0.000 1.214 252 G CA 3.383 48.500 45.100 0.029 0.000 0.785 252 G HN 2.273 nan 8.290 nan 0.000 0.596 253 V N -1.091 118.792 119.914 -0.051 0.000 3.541 253 V HA 0.473 4.595 4.120 0.003 0.000 0.272 253 V C 2.537 178.584 176.094 -0.078 0.000 1.215 253 V CA 1.076 63.339 62.300 -0.063 0.000 1.176 253 V CB -0.781 31.002 31.823 -0.068 0.000 0.854 253 V HN 0.472 nan 8.190 nan 0.000 0.496 254 A N 0.663 123.457 122.820 -0.042 0.000 2.125 254 A HA 0.141 4.463 4.320 0.003 0.000 0.219 254 A C 2.463 180.028 177.584 -0.031 0.000 1.156 254 A CA 1.620 53.640 52.037 -0.029 0.000 0.671 254 A CB -0.651 18.358 19.000 0.015 0.000 0.794 254 A HN 0.999 nan 8.150 nan 0.000 0.459 255 A N 0.492 123.293 122.820 -0.032 0.000 1.948 255 A HA -0.199 4.123 4.320 0.003 0.000 0.220 255 A C 1.426 178.989 177.584 -0.034 0.000 1.177 255 A CA 1.161 53.181 52.037 -0.029 0.000 0.636 255 A CB -0.687 18.293 19.000 -0.033 0.000 0.815 255 A HN 0.530 nan 8.150 nan 0.000 0.449 256 N N 0.915 119.575 118.700 -0.066 0.000 2.396 256 N HA -0.043 4.699 4.740 0.003 0.000 0.287 256 N C 0.601 176.075 175.510 -0.060 0.000 1.316 256 N CA 0.383 53.391 53.050 -0.071 0.000 0.972 256 N CB -0.383 38.007 38.487 -0.162 0.000 1.341 256 N HN 0.548 nan 8.380 nan 0.000 0.487 257 N N 1.971 120.672 118.700 0.002 0.000 2.096 257 N HA -0.296 4.446 4.740 0.003 0.000 0.195 257 N C 1.645 177.171 175.510 0.028 0.000 1.017 257 N CA 1.383 54.448 53.050 0.025 0.000 0.870 257 N CB 0.033 38.546 38.487 0.043 0.000 1.024 257 N HN 0.438 nan 8.380 nan 0.000 0.434 258 R N 1.401 121.937 120.500 0.059 0.000 2.073 258 R HA -0.019 4.323 4.340 0.003 0.000 0.234 258 R C 2.065 178.374 176.300 0.015 0.000 1.134 258 R CA 1.063 57.225 56.100 0.104 0.000 0.952 258 R CB -0.799 29.648 30.300 0.245 0.000 0.850 258 R HN 0.309 nan 8.270 nan 0.000 0.433 259 L N 0.230 121.320 121.223 -0.222 0.000 2.083 259 L HA -0.130 4.212 4.340 0.003 0.000 0.209 259 L C 2.201 178.952 176.870 -0.198 0.000 1.083 259 L CA 1.595 56.163 54.840 -0.454 0.000 0.752 259 L CB -0.188 41.245 42.059 -1.044 0.000 0.899 259 L HN 0.152 nan 8.230 nan 0.000 0.433 260 R N -0.403 120.044 120.500 -0.088 0.000 2.081 260 R HA -0.207 4.136 4.340 0.003 0.000 0.235 260 R C 2.258 178.510 176.300 -0.080 0.000 1.131 260 R CA 1.807 57.941 56.100 0.057 0.000 0.960 260 R CB -0.357 30.026 30.300 0.137 0.000 0.856 260 R HN 0.504 nan 8.270 nan 0.000 0.436 261 E N 0.886 121.056 120.200 -0.050 0.000 2.031 261 E HA -0.230 4.122 4.350 0.003 0.000 0.193 261 E C 2.080 178.617 176.600 -0.104 0.000 0.994 261 E CA 1.741 58.111 56.400 -0.050 0.000 0.800 261 E CB 0.024 29.735 29.700 0.017 0.000 0.752 261 E HN 0.338 nan 8.360 nan 0.000 0.447 262 M N -0.409 119.156 119.600 -0.059 0.000 2.254 262 M HA -0.053 4.429 4.480 0.003 0.000 0.265 262 M C 1.961 178.152 176.300 -0.182 0.000 1.066 262 M CA 0.972 56.263 55.300 -0.014 0.000 1.123 262 M CB -0.071 32.616 32.600 0.144 0.000 1.388 262 M HN 0.057 nan 8.290 nan 0.000 0.425 263 L N 1.199 122.232 121.223 -0.316 0.000 2.046 263 L HA -0.123 4.219 4.340 0.003 0.000 0.208 263 L C 2.612 178.987 176.870 -0.825 0.000 1.077 263 L CA 1.863 56.401 54.840 -0.503 0.000 0.747 263 L CB -1.172 40.633 42.059 -0.424 0.000 0.896 263 L HN 0.462 nan 8.230 nan 0.000 0.432 264 K N 0.078 119.859 120.400 -1.031 0.000 1.973 264 K HA -0.101 4.221 4.320 0.003 0.000 0.210 264 K C 2.031 178.404 176.600 -0.378 0.000 1.045 264 K CA 1.548 57.318 56.287 -0.862 0.000 0.937 264 K CB -0.485 31.697 32.500 -0.529 0.000 0.721 264 K HN 0.231 nan 8.250 nan 0.000 0.438 265 A N 2.407 125.090 122.820 -0.229 0.000 1.944 265 A HA -0.285 4.037 4.320 0.003 0.000 0.222 265 A C 2.259 179.806 177.584 -0.062 0.000 1.237 265 A CA 2.655 54.643 52.037 -0.082 0.000 0.668 265 A CB -0.707 18.300 19.000 0.012 0.000 0.830 265 A HN 0.549 nan 8.150 nan 0.000 0.471 266 M N 0.616 120.128 119.600 -0.146 0.000 2.077 266 M HA -0.164 4.318 4.480 0.003 0.000 0.261 266 M C 2.470 178.682 176.300 -0.147 0.000 1.070 266 M CA 2.701 57.886 55.300 -0.193 0.000 1.125 266 M CB -1.401 30.853 32.600 -0.576 0.000 1.339 266 M HN 0.820 nan 8.290 nan 0.000 0.409 267 C N 0.112 119.300 119.300 -0.187 0.000 2.422 267 C HA -0.053 4.409 4.460 0.003 0.000 0.286 267 C C 2.216 177.160 174.990 -0.076 0.000 1.412 267 C CA 1.042 59.990 59.018 -0.116 0.000 1.786 267 C CB -1.475 26.206 27.740 -0.098 0.000 1.835 267 C HN 0.643 nan 8.230 nan 0.000 0.533 268 E N 1.669 121.821 120.200 -0.080 0.000 2.150 268 E HA 0.087 4.439 4.350 0.003 0.000 0.193 268 E C 2.358 178.943 176.600 -0.024 0.000 0.985 268 E CA 1.674 58.046 56.400 -0.047 0.000 0.814 268 E CB -0.675 28.997 29.700 -0.045 0.000 0.752 268 E HN 0.678 nan 8.360 nan 0.000 0.466 269 G N 0.566 109.357 108.800 -0.016 0.000 2.453 269 G HA2 -0.262 3.700 3.960 0.003 0.000 0.215 269 G HA3 -0.262 3.700 3.960 0.003 0.000 0.215 269 G C 1.090 175.986 174.900 -0.008 0.000 1.201 269 G CA 0.850 45.949 45.100 -0.001 0.000 0.784 269 G HN 0.345 nan 8.290 nan 0.000 0.545 270 Q N 0.733 120.524 119.800 -0.016 0.000 2.387 270 Q HA 0.052 4.394 4.340 0.003 0.000 0.211 270 Q C 0.579 176.569 176.000 -0.016 0.000 0.952 270 Q CA 0.292 56.085 55.803 -0.017 0.000 0.957 270 Q CB -0.496 28.227 28.738 -0.026 0.000 1.002 270 Q HN 0.553 nan 8.270 nan 0.000 0.502 271 N N 0.307 118.998 118.700 -0.016 0.000 2.713 271 N HA -0.159 4.583 4.740 0.003 0.000 0.251 271 N C -0.318 175.184 175.510 -0.012 0.000 1.117 271 N CA 0.915 53.958 53.050 -0.013 0.000 0.770 271 N CB -1.051 37.432 38.487 -0.006 0.000 1.137 271 N HN 0.351 nan 8.380 nan 0.000 0.566 272 V N -1.794 118.110 119.914 -0.017 0.000 2.686 272 V HA 0.502 4.624 4.120 0.003 0.000 0.295 272 V C 0.752 176.832 176.094 -0.024 0.000 1.057 272 V CA -0.854 61.440 62.300 -0.010 0.000 1.012 272 V CB 1.734 33.553 31.823 -0.006 0.000 1.006 272 V HN -0.066 nan 8.190 nan 0.000 0.477 273 D N 1.812 122.188 120.400 -0.040 0.000 2.344 273 D HA 0.462 5.104 4.640 0.003 0.000 0.244 273 D C -0.867 175.312 176.300 -0.202 0.000 1.134 273 D CA 0.159 54.059 54.000 -0.167 0.000 0.930 273 D CB 1.499 42.151 40.800 -0.248 0.000 1.175 273 D HN 0.688 nan 8.370 nan 0.000 0.437 274 F N 2.266 121.874 119.950 -0.570 0.000 2.612 274 F HA 0.331 4.860 4.527 0.003 0.000 0.332 274 F C -1.865 173.650 175.800 -0.476 0.000 1.167 274 F CA -0.673 57.089 58.000 -0.396 0.000 0.970 274 F CB 0.454 39.330 39.000 -0.206 0.000 1.234 274 F HN 0.149 nan 8.300 nan 0.000 0.453 275 Y N 4.489 124.468 120.300 -0.534 0.000 2.487 275 Y HA 0.720 5.272 4.550 0.003 0.000 0.337 275 Y C -0.482 175.033 175.900 -0.642 0.000 1.076 275 Y CA -1.512 56.284 58.100 -0.508 0.000 1.115 275 Y CB 1.992 40.314 38.460 -0.229 0.000 1.235 275 Y HN 0.436 nan 8.280 nan 0.000 0.468 276 V N -0.044 119.690 119.914 -0.299 0.000 2.569 276 V HA 0.571 4.693 4.120 0.003 0.000 0.301 276 V C -2.980 173.070 176.094 -0.074 0.000 1.044 276 V CA -2.858 59.319 62.300 -0.205 0.000 0.874 276 V CB 1.387 33.075 31.823 -0.225 0.000 1.002 276 V HN 0.506 nan 8.190 nan 0.000 0.424 277 P HA 0.200 nan 4.420 nan 0.000 0.264 277 P C -2.399 174.928 177.300 0.046 0.000 1.183 277 P CA -0.374 62.734 63.100 0.013 0.000 0.763 277 P CB -0.130 31.595 31.700 0.042 0.000 0.807 278 P HA -0.117 nan 4.420 nan 0.000 0.263 278 P C 1.094 178.389 177.300 -0.008 0.000 1.175 278 P CA 0.184 63.309 63.100 0.043 0.000 0.761 278 P CB 0.773 32.521 31.700 0.081 0.000 0.794 279 K N 3.372 123.735 120.400 -0.061 0.000 2.067 279 K HA -0.268 4.054 4.320 0.003 0.000 0.226 279 K C 1.542 178.040 176.600 -0.170 0.000 1.046 279 K CA 2.907 59.137 56.287 -0.095 0.000 0.967 279 K CB -0.487 31.952 32.500 -0.101 0.000 0.749 279 K HN 0.670 nan 8.250 nan 0.000 0.456 280 E N -0.959 119.030 120.200 -0.351 0.000 2.510 280 E HA -0.134 4.218 4.350 0.003 0.000 0.202 280 E C 0.581 176.769 176.600 -0.686 0.000 1.072 280 E CA 0.928 56.996 56.400 -0.553 0.000 0.883 280 E CB -0.317 28.954 29.700 -0.714 0.000 0.818 280 E HN 0.376 nan 8.360 nan 0.000 0.548 281 F N -0.697 119.207 119.950 -0.076 0.000 2.835 281 F HA 0.329 4.858 4.527 0.003 0.000 0.342 281 F C 0.526 176.292 175.800 -0.056 0.000 1.202 281 F CA -0.975 56.966 58.000 -0.097 0.000 1.240 281 F CB 0.672 39.593 39.000 -0.131 0.000 1.005 281 F HN 0.147 nan 8.300 nan 0.000 0.507 282 C N -1.025 118.345 119.300 0.116 0.000 2.553 282 C HA 0.352 4.814 4.460 0.003 0.000 0.447 282 C C 1.864 177.009 174.990 0.259 0.000 1.351 282 C CA -0.212 58.916 59.018 0.183 0.000 2.354 282 C CB -0.624 27.182 27.740 0.110 0.000 2.905 282 C HN 0.500 nan 8.230 nan 0.000 0.554 283 G N 1.866 110.746 108.800 0.135 0.000 2.305 283 G HA2 0.311 4.273 3.960 0.003 0.000 0.243 283 G HA3 0.311 4.273 3.960 0.003 0.000 0.243 283 G C -1.161 173.842 174.900 0.172 0.000 1.288 283 G CA 0.195 45.379 45.100 0.141 0.000 0.901 283 G HN 0.565 nan 8.290 nan 0.000 0.516 284 D N 0.622 121.195 120.400 0.288 0.000 2.412 284 D HA 0.276 4.919 4.640 0.003 0.000 0.257 284 D C 0.643 177.030 176.300 0.144 0.000 1.217 284 D CA 0.481 54.659 54.000 0.297 0.000 0.897 284 D CB 0.504 41.660 40.800 0.594 0.000 1.132 284 D HN 0.661 nan 8.370 nan 0.000 0.493 285 N N -0.557 118.166 118.700 0.038 0.000 2.571 285 N HA 0.502 5.244 4.740 0.003 0.000 0.273 285 N C 1.052 176.603 175.510 0.067 0.000 1.340 285 N CA -1.051 52.029 53.050 0.049 0.000 0.789 285 N CB 1.110 39.608 38.487 0.020 0.000 1.514 285 N HN 0.141 nan 8.380 nan 0.000 0.499 286 G N -0.173 108.680 108.800 0.089 0.000 2.484 286 G HA2 -0.183 3.780 3.960 0.003 0.000 0.215 286 G HA3 -0.183 3.780 3.960 0.003 0.000 0.215 286 G C 1.345 176.301 174.900 0.093 0.000 1.219 286 G CA 1.222 46.394 45.100 0.120 0.000 0.791 286 G HN 0.815 nan 8.290 nan 0.000 0.550 287 A N 0.424 123.299 122.820 0.092 0.000 1.986 287 A HA -0.101 4.221 4.320 0.003 0.000 0.220 287 A C 2.326 179.935 177.584 0.041 0.000 1.171 287 A CA 2.165 54.254 52.037 0.087 0.000 0.640 287 A CB -0.489 18.590 19.000 0.131 0.000 0.811 287 A HN 0.492 nan 8.150 nan 0.000 0.451 288 M N 0.127 119.733 119.600 0.010 0.000 2.352 288 M HA -0.269 4.213 4.480 0.003 0.000 0.260 288 M C 2.048 178.310 176.300 -0.064 0.000 1.068 288 M CA 3.001 58.246 55.300 -0.091 0.000 1.082 288 M CB -0.441 32.037 32.600 -0.202 0.000 1.262 288 M HN 0.548 nan 8.290 nan 0.000 0.444 289 I N -0.796 119.745 120.570 -0.048 0.000 2.761 289 I HA 0.111 4.284 4.170 0.003 0.000 0.261 289 I C 2.231 178.336 176.117 -0.019 0.000 1.198 289 I CA 1.298 62.569 61.300 -0.050 0.000 1.482 289 I CB -1.147 36.843 38.000 -0.016 0.000 1.100 289 I HN 0.273 nan 8.210 nan 0.000 0.445 290 A N 1.141 123.981 122.820 0.033 0.000 1.930 290 A HA -0.178 4.144 4.320 0.003 0.000 0.217 290 A C 2.261 179.876 177.584 0.051 0.000 1.175 290 A CA 1.541 53.608 52.037 0.050 0.000 0.627 290 A CB -1.418 17.632 19.000 0.082 0.000 0.815 290 A HN 0.835 nan 8.150 nan 0.000 0.443 291 W N 0.250 121.466 121.300 -0.141 0.000 2.379 291 W HA -0.170 4.492 4.660 0.003 0.000 0.307 291 W C 1.664 178.047 176.519 -0.227 0.000 1.200 291 W CA 1.583 58.816 57.345 -0.186 0.000 1.297 291 W CB -0.360 28.958 29.460 -0.236 0.000 1.140 291 W HN 0.331 nan 8.180 nan 0.000 0.507 292 L N 2.283 123.299 121.223 -0.346 0.000 2.042 292 L HA -0.062 4.280 4.340 0.003 0.000 0.210 292 L C 2.615 179.208 176.870 -0.462 0.000 1.076 292 L CA 2.875 57.401 54.840 -0.523 0.000 0.749 292 L CB -1.464 40.397 42.059 -0.331 0.000 0.893 292 L HN 0.046 nan 8.230 nan 0.000 0.432 293 G N -0.159 108.483 108.800 -0.264 0.000 2.446 293 G HA2 -0.279 3.683 3.960 0.003 0.000 0.217 293 G HA3 -0.279 3.683 3.960 0.003 0.000 0.217 293 G C 1.443 176.266 174.900 -0.127 0.000 1.168 293 G CA 1.226 46.237 45.100 -0.149 0.000 0.771 293 G HN 0.568 nan 8.290 nan 0.000 0.551 294 L N -0.692 120.404 121.223 -0.212 0.000 2.313 294 L HA 0.367 4.709 4.340 0.003 0.000 0.214 294 L C 2.417 179.056 176.870 -0.386 0.000 1.119 294 L CA 1.092 55.803 54.840 -0.214 0.000 0.809 294 L CB -0.705 41.229 42.059 -0.209 0.000 0.933 294 L HN 0.145 nan 8.230 nan 0.000 0.449 295 L N -0.663 120.134 121.223 -0.711 0.000 2.056 295 L HA -0.060 4.282 4.340 0.003 0.000 0.207 295 L C 2.452 178.991 176.870 -0.552 0.000 1.078 295 L CA 1.443 55.754 54.840 -0.883 0.000 0.749 295 L CB -0.150 41.078 42.059 -1.386 0.000 0.901 295 L HN 0.277 nan 8.230 nan 0.000 0.433 296 M N -1.530 117.799 119.600 -0.452 0.000 2.229 296 M HA -0.190 4.292 4.480 0.003 0.000 0.264 296 M C 2.209 178.450 176.300 -0.098 0.000 1.063 296 M CA 1.164 56.355 55.300 -0.182 0.000 1.114 296 M CB -0.636 31.893 32.600 -0.119 0.000 1.387 296 M HN 0.345 nan 8.290 nan 0.000 0.420 297 H N 0.809 119.789 119.070 -0.150 0.000 2.353 297 H HA -0.012 4.546 4.556 0.004 0.000 0.300 297 H C 0.809 176.087 175.328 -0.082 0.000 1.090 297 H CA 1.172 57.161 56.048 -0.098 0.000 1.327 297 H CB 0.093 29.793 29.762 -0.105 0.000 1.383 297 H HN 0.297 nan 8.280 nan 0.000 0.508 309 K N 1.694 122.164 120.400 0.116 0.000 2.082 309 K HA 0.840 5.162 4.320 0.003 0.000 0.242 309 K C -0.276 176.395 176.600 0.119 0.000 1.070 309 K CA -1.333 55.048 56.287 0.157 0.000 0.892 309 K CB 0.444 32.994 32.500 0.082 0.000 1.417 309 K HN 0.465 nan 8.250 nan 0.000 0.541 310 I N 0.379 121.019 120.570 0.117 0.000 3.058 310 I HA -0.050 4.122 4.170 0.003 0.000 0.299 310 I C 0.201 176.319 176.117 0.001 0.000 1.238 310 I CA 0.367 61.719 61.300 0.086 0.000 1.423 310 I CB -0.283 37.761 38.000 0.074 0.000 1.330 310 I HN 0.550 nan 8.210 nan 0.000 0.589 311 I N 6.674 127.234 120.570 -0.017 0.000 2.678 311 I HA 0.288 4.460 4.170 0.003 0.000 0.269 311 I C -2.016 174.094 176.117 -0.013 0.000 1.323 311 I CA -1.590 59.666 61.300 -0.073 0.000 0.982 311 I CB 1.156 39.009 38.000 -0.245 0.000 1.321 311 I HN 0.333 nan 8.210 nan 0.000 0.519 312 P HA -0.156 nan 4.420 nan 0.000 0.217 312 P C -0.363 176.941 177.300 0.006 0.000 1.148 312 P CA 1.319 64.431 63.100 0.021 0.000 0.834 312 P CB -0.264 31.449 31.700 0.021 0.000 0.783 313 N N -1.443 117.254 118.700 -0.005 0.000 3.044 313 N HA 0.101 4.843 4.740 0.003 0.000 0.254 313 N C -0.918 174.628 175.510 0.060 0.000 1.253 313 N CA -0.734 52.319 53.050 0.005 0.000 0.944 313 N CB -0.098 38.366 38.487 -0.038 0.000 1.217 313 N HN 0.076 nan 8.380 nan 0.000 0.498 314 Y N 2.080 122.369 120.300 -0.018 0.000 2.640 314 Y HA 0.055 4.608 4.550 0.004 0.000 0.355 314 Y C 0.545 176.436 175.900 -0.016 0.000 1.088 314 Y CA -1.010 57.081 58.100 -0.014 0.000 1.443 314 Y CB 0.304 38.761 38.460 -0.004 0.000 1.224 314 Y HN 0.302 nan 8.280 nan 0.000 0.516 315 R N 4.394 125.053 120.500 0.265 0.000 3.206 315 R HA -0.070 4.272 4.340 0.003 0.000 0.209 315 R C 1.666 178.047 176.300 0.136 0.000 1.632 315 R CA 0.761 56.937 56.100 0.126 0.000 1.234 315 R CB -0.292 30.029 30.300 0.035 0.000 1.270 315 R HN 0.963 nan 8.270 nan 0.000 0.665 316 T N 1.136 115.732 114.554 0.071 0.000 2.840 316 T HA -0.280 4.072 4.350 0.003 0.000 0.255 316 T C 0.682 175.399 174.700 0.028 0.000 1.037 316 T CA 2.461 64.549 62.100 -0.019 0.000 1.162 316 T CB -0.031 68.818 68.868 -0.032 0.000 0.833 316 T HN 0.583 nan 8.240 nan 0.000 0.486 317 D N 1.374 121.777 120.400 0.006 0.000 2.411 317 D HA -0.028 4.614 4.640 0.003 0.000 0.226 317 D C 1.314 177.605 176.300 -0.015 0.000 0.988 317 D CA 0.954 54.933 54.000 -0.035 0.000 0.938 317 D CB -0.491 40.232 40.800 -0.128 0.000 0.883 317 D HN 0.779 nan 8.370 nan 0.000 0.525 318 M N -0.586 119.047 119.600 0.057 0.000 3.231 318 M HA 0.368 4.850 4.480 0.003 0.000 0.231 318 M C -0.727 175.669 176.300 0.161 0.000 1.136 318 M CA -0.694 54.657 55.300 0.086 0.000 0.990 318 M CB 0.532 33.182 32.600 0.084 0.000 1.291 318 M HN -0.200 nan 8.290 nan 0.000 0.565 319 V N -2.122 117.853 119.914 0.100 0.000 2.914 319 V HA 0.733 4.855 4.120 0.003 0.000 0.314 319 V C -0.901 175.213 176.094 0.035 0.000 1.084 319 V CA -0.693 61.666 62.300 0.099 0.000 0.963 319 V CB 2.164 34.039 31.823 0.087 0.000 1.025 319 V HN 0.368 nan 8.190 nan 0.000 0.432 320 E N 1.971 122.183 120.200 0.020 0.000 2.146 320 E HA 0.544 4.896 4.350 0.003 0.000 0.282 320 E C -0.231 176.270 176.600 -0.165 0.000 0.989 320 E CA -0.266 56.103 56.400 -0.052 0.000 0.799 320 E CB 1.535 31.219 29.700 -0.027 0.000 1.088 320 E HN 1.008 nan 8.360 nan 0.000 0.397 321 V N 1.539 121.231 119.914 -0.370 0.000 2.644 321 V HA 0.588 4.710 4.120 0.003 0.000 0.295 321 V C -0.012 175.703 176.094 -0.631 0.000 1.053 321 V CA -0.738 60.985 62.300 -0.960 0.000 0.987 321 V CB 1.643 32.705 31.823 -1.268 0.000 1.006 321 V HN 0.741 nan 8.190 nan 0.000 0.472 322 N N 2.797 121.131 118.700 -0.610 0.000 2.622 322 N HA 0.186 4.928 4.740 0.003 0.000 0.293 322 N C -0.993 174.589 175.510 0.120 0.000 1.788 322 N CA -0.309 52.658 53.050 -0.138 0.000 0.860 322 N CB -0.008 38.493 38.487 0.023 0.000 1.388 322 N HN 1.050 nan 8.380 nan 0.000 0.496 323 W N 1.141 122.350 121.300 -0.150 0.000 1.590 323 W HA 0.557 5.219 4.660 0.003 0.000 0.299 323 W C -0.304 176.105 176.519 -0.184 0.000 0.872 323 W CA -1.310 55.946 57.345 -0.148 0.000 1.961 323 W CB -0.471 28.903 29.460 -0.144 0.000 2.140 323 W HN -0.009 nan 8.180 nan 0.000 0.433 343 A N 3.790 126.623 122.820 0.021 0.000 2.513 343 A HA 0.447 4.769 4.320 0.003 0.000 0.296 343 A C -1.336 176.259 177.584 0.019 0.000 1.052 343 A CA -0.792 51.254 52.037 0.015 0.000 0.714 343 A CB 1.214 20.222 19.000 0.013 0.000 1.279 343 A HN 0.614 nan 8.150 nan 0.000 0.397 344 D N 1.724 122.133 120.400 0.014 0.000 2.264 344 D HA 0.501 5.143 4.640 0.003 0.000 0.249 344 D C 0.129 176.441 176.300 0.019 0.000 1.070 344 D CA -0.154 53.855 54.000 0.016 0.000 0.912 344 D CB 1.241 42.047 40.800 0.010 0.000 1.193 344 D HN 0.730 nan 8.370 nan 0.000 0.427 345 I N -2.512 118.072 120.570 0.023 0.000 2.493 345 I HA 0.501 4.673 4.170 0.003 0.000 0.298 345 I C -0.334 175.789 176.117 0.010 0.000 0.998 345 I CA -0.976 60.339 61.300 0.025 0.000 1.137 345 I CB 1.995 40.022 38.000 0.045 0.000 1.310 345 I HN 0.153 nan 8.210 nan 0.000 0.445 346 K N 5.724 126.128 120.400 0.006 0.000 2.376 346 K HA 0.464 4.786 4.320 0.003 0.000 0.257 346 K C -0.914 175.673 176.600 -0.022 0.000 0.939 346 K CA -0.759 55.523 56.287 -0.009 0.000 0.809 346 K CB 1.606 34.105 32.500 -0.001 0.000 1.121 346 K HN 0.761 nan 8.250 nan 0.000 0.425 347 R N 2.695 123.154 120.500 -0.068 0.000 2.298 347 R HA 0.120 4.463 4.340 0.003 0.000 0.310 347 R C -0.741 175.527 176.300 -0.053 0.000 1.068 347 R CA -0.028 56.003 56.100 -0.116 0.000 0.957 347 R CB 0.782 30.921 30.300 -0.269 0.000 1.003 347 R HN 0.675 nan 8.270 nan 0.000 0.454 348 D N 0.070 120.468 120.400 -0.004 0.000 2.583 348 D HA 0.171 4.813 4.640 0.003 0.000 0.248 348 D C -1.483 174.864 176.300 0.078 0.000 1.209 348 D CA -0.339 53.682 54.000 0.035 0.000 0.848 348 D CB 2.109 42.942 40.800 0.055 0.000 1.431 348 D HN 0.241 nan 8.370 nan 0.000 0.436 349 S N 1.370 117.117 115.700 0.078 0.000 2.437 349 S HA 0.333 4.806 4.470 0.003 0.000 0.305 349 S C -0.457 174.227 174.600 0.140 0.000 1.109 349 S CA -0.570 57.688 58.200 0.097 0.000 1.099 349 S CB 0.342 63.559 63.200 0.028 0.000 1.004 349 S HN 0.518 nan 8.310 nan 0.000 0.475 350 Y N 4.725 125.044 120.300 0.031 0.000 2.788 350 Y HA 0.196 4.748 4.550 0.004 0.000 0.224 350 Y C 1.215 177.049 175.900 -0.110 0.000 0.961 350 Y CA 0.293 58.388 58.100 -0.009 0.000 1.023 350 Y CB -0.348 38.123 38.460 0.018 0.000 1.053 350 Y HN 0.621 nan 8.280 nan 0.000 0.465 351 L N 0.542 121.299 121.223 -0.778 0.000 2.121 351 L HA 0.026 4.369 4.340 0.003 0.000 0.200 351 L C 0.644 177.050 176.870 -0.772 0.000 1.132 351 L CA 2.023 56.285 54.840 -0.963 0.000 0.782 351 L CB -0.455 41.019 42.059 -0.976 0.000 0.940 351 L HN 0.514 nan 8.230 nan 0.000 0.458 352 D N -1.766 117.869 120.400 -1.276 0.000 2.720 352 D HA 0.208 4.850 4.640 0.003 0.000 0.285 352 D C -1.300 174.459 176.300 -0.902 0.000 1.359 352 D CA -0.117 53.316 54.000 -0.946 0.000 0.818 352 D CB 0.120 40.459 40.800 -0.769 0.000 1.108 352 D HN -0.005 nan 8.370 nan 0.000 0.474 353 F N 0.689 120.594 119.950 -0.074 0.000 2.556 353 F HA 0.335 4.864 4.527 0.004 0.000 0.314 353 F C 0.002 175.847 175.800 0.075 0.000 1.106 353 F CA -1.445 56.568 58.000 0.023 0.000 0.911 353 F CB 1.070 40.109 39.000 0.065 0.000 1.190 353 F HN -0.189 nan 8.300 nan 0.000 0.448 354 D N 2.887 123.454 120.400 0.278 0.000 2.343 354 D HA 0.368 5.011 4.640 0.003 0.000 0.255 354 D C -0.109 176.392 176.300 0.335 0.000 1.187 354 D CA -0.043 54.105 54.000 0.246 0.000 0.875 354 D CB 1.689 42.621 40.800 0.221 0.000 1.136 354 D HN 0.433 nan 8.370 nan 0.000 0.469 355 V N -1.007 119.078 119.914 0.286 0.000 3.155 355 V HA 0.774 4.896 4.120 0.003 0.000 0.313 355 V C -0.162 176.055 176.094 0.206 0.000 1.162 355 V CA -1.151 61.333 62.300 0.306 0.000 1.048 355 V CB 1.571 33.607 31.823 0.354 0.000 1.092 355 V HN 0.572 nan 8.190 nan 0.000 0.447 356 I N -0.412 120.272 120.570 0.191 0.000 2.957 356 I HA 0.846 5.018 4.170 0.003 0.000 0.310 356 I C -0.543 175.626 176.117 0.087 0.000 1.063 356 I CA -1.132 60.237 61.300 0.116 0.000 1.033 356 I CB 2.128 40.211 38.000 0.139 0.000 1.230 356 I HN 0.834 nan 8.210 nan 0.000 0.447 357 I N -0.263 120.340 120.570 0.055 0.000 2.468 357 I HA 0.532 4.704 4.170 0.003 0.000 0.285 357 I C -0.901 175.233 176.117 0.028 0.000 1.039 357 I CA -0.844 60.478 61.300 0.037 0.000 1.074 357 I CB 1.722 39.738 38.000 0.026 0.000 1.228 357 I HN 0.538 nan 8.210 nan 0.000 0.436 358 K N 4.607 125.023 120.400 0.025 0.000 2.183 358 K HA 0.197 4.519 4.320 0.003 0.000 0.272 358 K C -0.374 176.232 176.600 0.011 0.000 1.113 358 K CA -0.225 56.075 56.287 0.022 0.000 0.949 358 K CB 0.586 33.102 32.500 0.026 0.000 1.365 358 K HN 0.558 nan 8.250 nan 0.000 0.420 359 E N 3.008 123.213 120.200 0.009 0.000 2.104 359 E HA -0.011 4.341 4.350 0.003 0.000 0.278 359 E C -0.371 176.228 176.600 -0.002 0.000 1.127 359 E CA -0.261 56.139 56.400 0.001 0.000 0.897 359 E CB 0.394 30.094 29.700 0.000 0.000 1.043 359 E HN 0.148 nan 8.360 nan 0.000 0.410 360 R N 4.000 124.495 120.500 -0.008 0.000 3.206 360 R HA 0.057 4.399 4.340 0.003 0.000 0.209 360 R C -0.330 175.956 176.300 -0.023 0.000 1.632 360 R CA -0.208 55.883 56.100 -0.014 0.000 1.234 360 R CB -0.571 29.716 30.300 -0.023 0.000 1.270 360 R HN 0.383 nan 8.270 nan 0.000 0.665 361 V N 3.608 123.513 119.914 -0.015 0.000 2.681 361 V HA -0.127 3.995 4.120 0.003 0.000 0.306 361 V C 0.721 176.794 176.094 -0.035 0.000 1.077 361 V CA 0.180 62.469 62.300 -0.019 0.000 1.224 361 V CB 0.099 31.917 31.823 -0.008 0.000 0.879 361 V HN 0.635 nan 8.190 nan 0.000 0.494 362 K N 6.869 127.241 120.400 -0.046 0.000 2.270 362 K HA 0.380 4.703 4.320 0.003 0.000 0.276 362 K C -0.688 175.862 176.600 -0.084 0.000 1.023 362 K CA -0.594 55.647 56.287 -0.075 0.000 0.955 362 K CB 0.768 33.224 32.500 -0.073 0.000 0.975 362 K HN 0.428 nan 8.250 nan 0.000 0.471 363 K N 2.498 122.807 120.400 -0.152 0.000 2.213 363 K HA 0.150 4.472 4.320 0.003 0.000 0.270 363 K C 0.895 177.347 176.600 -0.246 0.000 1.002 363 K CA -0.416 55.754 56.287 -0.194 0.000 0.868 363 K CB 1.749 34.034 32.500 -0.357 0.000 1.093 363 K HN 1.012 nan 8.250 nan 0.000 0.454 364 G N 1.798 110.535 108.800 -0.106 0.000 2.448 364 G HA2 -0.252 3.711 3.960 0.003 0.000 0.218 364 G HA3 -0.252 3.711 3.960 0.003 0.000 0.218 364 G C 1.247 176.111 174.900 -0.060 0.000 1.135 364 G CA 0.581 45.640 45.100 -0.068 0.000 0.784 364 G HN 0.729 nan 8.290 nan 0.000 0.543 365 Y N 1.970 122.250 120.300 -0.032 0.000 2.333 365 Y HA 0.118 4.670 4.550 0.003 0.000 0.290 365 Y C 1.458 177.346 175.900 -0.019 0.000 1.144 365 Y CA 0.182 58.261 58.100 -0.035 0.000 1.228 365 Y CB -0.366 38.065 38.460 -0.049 0.000 0.985 365 Y HN 0.231 nan 8.280 nan 0.000 0.542 366 R N 1.612 121.818 120.500 -0.491 0.000 2.598 366 R HA 0.236 4.578 4.340 0.003 0.000 0.279 366 R C -0.816 175.377 176.300 -0.178 0.000 0.984 366 R CA -0.573 55.330 56.100 -0.328 0.000 0.999 366 R CB 0.744 30.727 30.300 -0.528 0.000 1.114 366 R HN 0.149 nan 8.270 nan 0.000 0.493 367 D N 1.156 121.495 120.400 -0.101 0.000 2.648 367 D HA -0.159 4.484 4.640 0.003 0.000 0.229 367 D C 0.791 177.053 176.300 -0.063 0.000 1.119 367 D CA 0.642 54.622 54.000 -0.033 0.000 0.850 367 D CB 0.846 41.637 40.800 -0.015 0.000 1.169 367 D HN 0.747 nan 8.370 nan 0.000 0.489 368 E N 2.847 123.033 120.200 -0.023 0.000 2.118 368 E HA -0.246 4.106 4.350 0.003 0.000 0.195 368 E C 1.720 178.295 176.600 -0.041 0.000 0.992 368 E CA 0.868 57.245 56.400 -0.039 0.000 0.804 368 E CB 0.199 29.889 29.700 -0.017 0.000 0.741 368 E HN 0.497 nan 8.360 nan 0.000 0.458 369 R N -0.038 120.452 120.500 -0.016 0.000 2.073 369 R HA -0.053 4.289 4.340 0.003 0.000 0.229 369 R C 2.588 178.857 176.300 -0.053 0.000 1.120 369 R CA 0.993 57.085 56.100 -0.013 0.000 0.967 369 R CB -0.178 30.140 30.300 0.031 0.000 0.862 369 R HN 0.237 nan 8.270 nan 0.000 0.436 370 L N 0.701 121.864 121.223 -0.100 0.000 2.131 370 L HA -0.116 4.226 4.340 0.003 0.000 0.206 370 L C 1.836 178.580 176.870 -0.211 0.000 1.087 370 L CA 1.746 56.468 54.840 -0.196 0.000 0.767 370 L CB -0.299 41.554 42.059 -0.344 0.000 0.917 370 L HN 0.079 nan 8.230 nan 0.000 0.441 371 D N 0.245 120.529 120.400 -0.193 0.000 2.137 371 D HA -0.352 4.290 4.640 0.003 0.000 0.189 371 D C 1.989 178.189 176.300 -0.167 0.000 0.998 371 D CA 2.152 56.028 54.000 -0.207 0.000 0.839 371 D CB -0.107 40.581 40.800 -0.188 0.000 0.962 371 D HN 0.651 nan 8.370 nan 0.000 0.446 372 E N -0.122 120.006 120.200 -0.119 0.000 2.347 372 E HA -0.133 4.219 4.350 0.003 0.000 0.196 372 E C 1.813 178.361 176.600 -0.087 0.000 1.008 372 E CA 0.836 57.182 56.400 -0.091 0.000 0.852 372 E CB -0.578 29.084 29.700 -0.064 0.000 0.783 372 E HN 0.288 nan 8.360 nan 0.000 0.505 373 N N 0.791 119.432 118.700 -0.097 0.000 2.188 373 N HA -0.095 4.647 4.740 0.003 0.000 0.184 373 N C 1.678 177.129 175.510 -0.099 0.000 1.018 373 N CA 1.703 54.706 53.050 -0.079 0.000 0.858 373 N CB 0.035 38.483 38.487 -0.064 0.000 0.989 373 N HN 0.389 nan 8.380 nan 0.000 0.426 374 I N 1.159 121.631 120.570 -0.165 0.000 2.400 374 I HA -0.137 4.035 4.170 0.003 0.000 0.248 374 I C 2.339 178.376 176.117 -0.134 0.000 1.109 374 I CA 0.504 61.686 61.300 -0.195 0.000 1.425 374 I CB -0.304 37.472 38.000 -0.375 0.000 1.094 374 I HN 0.046 nan 8.210 nan 0.000 0.425 375 R N 1.882 122.309 120.500 -0.122 0.000 2.189 375 R HA -0.074 4.268 4.340 0.003 0.000 0.223 375 R C 1.827 178.094 176.300 -0.055 0.000 1.092 375 R CA 0.920 56.970 56.100 -0.082 0.000 0.989 375 R CB -0.531 29.722 30.300 -0.078 0.000 0.876 375 R HN 0.380 nan 8.270 nan 0.000 0.457 376 K N 0.999 121.367 120.400 -0.053 0.000 2.007 376 K HA -0.045 4.277 4.320 0.003 0.000 0.206 376 K C 2.348 178.932 176.600 -0.026 0.000 1.047 376 K CA 1.433 57.699 56.287 -0.034 0.000 0.937 376 K CB -0.192 32.289 32.500 -0.031 0.000 0.718 376 K HN 0.083 nan 8.250 nan 0.000 0.438 377 S N 0.835 116.515 115.700 -0.033 0.000 2.383 377 S HA -0.153 4.319 4.470 0.003 0.000 0.229 377 S C 1.944 176.538 174.600 -0.009 0.000 1.030 377 S CA 1.348 59.537 58.200 -0.019 0.000 1.002 377 S CB -0.012 63.171 63.200 -0.028 0.000 0.829 377 S HN 0.217 nan 8.310 nan 0.000 0.467 378 R N -0.409 120.076 120.500 -0.026 0.000 2.127 378 R HA 0.063 4.405 4.340 0.003 0.000 0.217 378 R C 2.423 178.727 176.300 0.007 0.000 1.074 378 R CA 1.527 57.620 56.100 -0.013 0.000 0.991 378 R CB -0.587 29.696 30.300 -0.029 0.000 0.895 378 R HN 0.368 nan 8.270 nan 0.000 0.450 379 T N 0.913 115.465 114.554 -0.002 0.000 2.788 379 T HA -0.105 4.247 4.350 0.003 0.000 0.268 379 T C 1.773 176.480 174.700 0.012 0.000 1.044 379 T CA 1.358 63.460 62.100 0.004 0.000 1.139 379 T CB -0.108 68.755 68.868 -0.008 0.000 0.867 379 T HN 0.307 nan 8.240 nan 0.000 0.454 380 A N 0.726 123.555 122.820 0.014 0.000 2.239 380 A HA 0.093 4.415 4.320 0.003 0.000 0.209 380 A C 2.229 179.850 177.584 0.062 0.000 1.171 380 A CA 0.729 52.779 52.037 0.021 0.000 0.768 380 A CB -0.226 18.784 19.000 0.015 0.000 0.790 380 A HN 0.351 nan 8.150 nan 0.000 0.478 381 R N -2.030 118.527 120.500 0.095 0.000 2.310 381 R HA 0.105 4.447 4.340 0.003 0.000 0.199 381 R C 1.797 178.226 176.300 0.216 0.000 0.891 381 R CA 0.596 56.830 56.100 0.223 0.000 1.060 381 R CB 0.073 30.460 30.300 0.145 0.000 1.188 381 R HN 0.600 nan 8.270 nan 0.000 0.607 382 E N 1.103 121.368 120.200 0.107 0.000 2.153 382 E HA -0.141 4.211 4.350 0.003 0.000 0.194 382 E C 1.670 178.297 176.600 0.045 0.000 0.988 382 E CA 1.375 57.832 56.400 0.096 0.000 0.811 382 E CB 0.122 29.860 29.700 0.064 0.000 0.746 382 E HN 0.334 nan 8.360 nan 0.000 0.466 383 A N 0.775 123.604 122.820 0.016 0.000 1.854 383 A HA -0.075 4.247 4.320 0.003 0.000 0.214 383 A C 2.131 179.666 177.584 -0.081 0.000 1.192 383 A CA 1.200 53.214 52.037 -0.039 0.000 0.611 383 A CB -0.358 18.617 19.000 -0.041 0.000 0.832 383 A HN 0.116 nan 8.150 nan 0.000 0.442 384 R N -2.195 118.265 120.500 -0.066 0.000 2.193 384 R HA -0.120 4.222 4.340 0.003 0.000 0.229 384 R C 1.543 177.588 176.300 -0.425 0.000 1.110 384 R CA 1.607 57.579 56.100 -0.214 0.000 0.988 384 R CB -0.237 29.936 30.300 -0.211 0.000 0.871 384 R HN 0.744 nan 8.270 nan 0.000 0.458 385 Y N -0.874 119.243 120.300 -0.304 0.000 2.422 385 Y HA 0.089 4.641 4.550 0.003 0.000 0.291 385 Y C 1.897 177.440 175.900 -0.595 0.000 1.144 385 Y CA 0.093 57.848 58.100 -0.575 0.000 1.208 385 Y CB 0.001 37.868 38.460 -0.989 0.000 1.195 385 Y HN -0.133 nan 8.280 nan 0.000 0.535 386 L N -0.266 120.805 121.223 -0.254 0.000 2.447 386 L HA -0.227 4.116 4.340 0.003 0.000 0.225 386 L C 2.119 178.876 176.870 -0.189 0.000 1.148 386 L CA 1.058 55.806 54.840 -0.154 0.000 0.808 386 L CB -0.456 41.582 42.059 -0.034 0.000 0.928 386 L HN 0.308 nan 8.230 nan 0.000 0.448 387 A N -0.552 122.127 122.820 -0.234 0.000 1.909 387 A HA -0.016 4.306 4.320 0.003 0.000 0.209 387 A C 2.062 179.460 177.584 -0.311 0.000 1.247 387 A CA 0.057 51.948 52.037 -0.244 0.000 0.660 387 A CB -0.444 18.427 19.000 -0.215 0.000 0.910 387 A HN 0.220 nan 8.150 nan 0.000 0.465 388 L N 0.527 121.531 121.223 -0.365 0.000 2.265 388 L HA -0.083 4.260 4.340 0.003 0.000 0.215 388 L C 2.206 178.691 176.870 -0.643 0.000 1.117 388 L CA 1.569 56.151 54.840 -0.429 0.000 0.782 388 L CB -0.506 41.295 42.059 -0.430 0.000 0.914 388 L HN 0.247 nan 8.230 nan 0.000 0.441 389 V N 0.260 119.854 119.914 -0.533 0.000 2.490 389 V HA -0.289 3.833 4.120 0.003 0.000 0.250 389 V C 2.464 178.150 176.094 -0.680 0.000 1.061 389 V CA 1.745 63.714 62.300 -0.551 0.000 1.064 389 V CB -0.166 31.547 31.823 -0.184 0.000 0.670 389 V HN 0.445 nan 8.190 nan 0.000 0.461 390 K N -0.069 120.042 120.400 -0.481 0.000 2.147 390 K HA -0.145 4.177 4.320 0.003 0.000 0.205 390 K C 1.774 178.119 176.600 -0.425 0.000 1.049 390 K CA 1.472 57.539 56.287 -0.367 0.000 0.936 390 K CB -0.335 32.010 32.500 -0.259 0.000 0.722 390 K HN 0.424 nan 8.250 nan 0.000 0.446 391 D N -0.009 120.032 120.400 -0.599 0.000 2.265 391 D HA -0.134 4.508 4.640 0.003 0.000 0.208 391 D C 0.320 176.420 176.300 -0.333 0.000 0.977 391 D CA 0.970 54.696 54.000 -0.456 0.000 0.871 391 D CB 0.097 40.651 40.800 -0.409 0.000 0.925 391 D HN 0.331 nan 8.370 nan 0.000 0.485 392 F N -1.987 117.927 119.950 -0.060 0.000 2.881 392 F HA 0.512 5.042 4.527 0.004 0.000 0.343 392 F C 1.040 176.811 175.800 -0.048 0.000 1.233 392 F CA -1.075 56.897 58.000 -0.047 0.000 1.262 392 F CB -0.099 38.877 39.000 -0.040 0.000 0.980 392 F HN -0.168 nan 8.300 nan 0.000 0.506 393 G N 2.349 111.129 108.800 -0.033 0.000 2.374 393 G HA2 -0.266 3.696 3.960 0.003 0.000 0.289 393 G HA3 -0.266 3.696 3.960 0.003 0.000 0.289 393 G C -0.529 174.362 174.900 -0.015 0.000 1.004 393 G CA 0.426 45.506 45.100 -0.033 0.000 1.292 393 G HN 0.891 nan 8.290 nan 0.000 0.502 394 I N 0.773 121.305 120.570 -0.063 0.000 2.548 394 I HA 0.543 4.715 4.170 0.003 0.000 0.287 394 I C -2.378 173.637 176.117 -0.169 0.000 1.103 394 I CA -2.926 58.344 61.300 -0.049 0.000 1.049 394 I CB 2.659 40.719 38.000 0.100 0.000 1.232 394 I HN 0.027 nan 8.210 nan 0.000 0.429 395 P HA 0.329 nan 4.420 nan 0.000 0.267 395 P C -1.000 175.979 177.300 -0.535 0.000 1.205 395 P CA 0.058 62.715 63.100 -0.738 0.000 0.765 395 P CB 1.258 32.158 31.700 -1.334 0.000 0.828 396 A N 4.444 127.069 122.820 -0.324 0.000 2.594 396 A HA 0.690 5.012 4.320 0.003 0.000 0.295 396 A C -2.982 174.742 177.584 0.233 0.000 1.071 396 A CA -1.748 50.333 52.037 0.073 0.000 0.685 396 A CB 0.730 19.734 19.000 0.007 0.000 1.285 396 A HN 0.245 nan 8.150 nan 0.000 0.405 397 P HA 0.344 nan 4.420 nan 0.000 0.267 397 P C -0.191 177.037 177.300 -0.120 0.000 1.200 397 P CA 0.778 63.902 63.100 0.039 0.000 0.772 397 P CB 0.018 31.710 31.700 -0.013 0.000 0.855 398 Y N 3.322 123.456 120.300 -0.277 0.000 2.465 398 Y HA 0.286 4.838 4.550 0.003 0.000 0.331 398 Y C 0.995 176.452 175.900 -0.738 0.000 1.102 398 Y CA -1.201 56.565 58.100 -0.556 0.000 1.358 398 Y CB -0.538 37.431 38.460 -0.818 0.000 1.213 398 Y HN 0.288 nan 8.280 nan 0.000 0.525 399 I N 1.464 121.716 120.570 -0.530 0.000 2.312 399 I HA 0.336 4.508 4.170 0.003 0.000 0.291 399 I C -0.348 175.518 176.117 -0.418 0.000 1.031 399 I CA -0.125 60.935 61.300 -0.399 0.000 1.293 399 I CB 0.060 37.940 38.000 -0.200 0.000 1.403 399 I HN 0.739 nan 8.210 nan 0.000 0.484 400 F N 3.181 123.067 119.950 -0.106 0.000 2.619 400 F HA 0.172 4.702 4.527 0.004 0.000 0.293 400 F C 0.632 176.322 175.800 -0.183 0.000 1.119 400 F CA 0.032 57.950 58.000 -0.137 0.000 1.445 400 F CB 0.480 39.375 39.000 -0.175 0.000 1.119 400 F HN 0.564 nan 8.300 nan 0.000 0.573 401 D N -0.416 119.971 120.400 -0.023 0.000 2.937 401 D HA 0.404 5.046 4.640 0.003 0.000 0.215 401 D C -1.560 174.712 176.300 -0.047 0.000 1.274 401 D CA -0.290 53.676 54.000 -0.057 0.000 0.869 401 D CB 2.022 42.752 40.800 -0.116 0.000 1.675 401 D HN -0.237 nan 8.370 nan 0.000 0.538 402 V N 2.925 122.816 119.914 -0.038 0.000 2.448 402 V HA 0.542 4.664 4.120 0.003 0.000 0.295 402 V C -0.669 175.410 176.094 -0.025 0.000 1.025 402 V CA -0.699 61.582 62.300 -0.032 0.000 0.859 402 V CB 1.677 33.481 31.823 -0.033 0.000 0.988 402 V HN 0.626 nan 8.190 nan 0.000 0.431 403 D N 3.893 124.280 120.400 -0.021 0.000 2.443 403 D HA 0.325 4.967 4.640 0.003 0.000 0.281 403 D C 0.821 177.111 176.300 -0.016 0.000 1.210 403 D CA -0.394 53.595 54.000 -0.017 0.000 0.875 403 D CB 0.917 41.706 40.800 -0.017 0.000 1.125 403 D HN 0.220 nan 8.370 nan 0.000 0.503 404 L N 1.083 122.297 121.223 -0.015 0.000 2.353 404 L HA -0.055 4.287 4.340 0.003 0.000 0.220 404 L C 1.394 178.254 176.870 -0.016 0.000 1.133 404 L CA 1.158 55.988 54.840 -0.015 0.000 0.798 404 L CB -0.575 41.475 42.059 -0.014 0.000 0.922 404 L HN 0.373 nan 8.230 nan 0.000 0.445 405 D N 0.207 120.598 120.400 -0.014 0.000 2.144 405 D HA -0.129 4.513 4.640 0.003 0.000 0.200 405 D C 1.528 177.819 176.300 -0.015 0.000 0.978 405 D CA 1.026 55.018 54.000 -0.013 0.000 0.833 405 D CB 0.134 40.928 40.800 -0.010 0.000 0.961 405 D HN 0.337 nan 8.370 nan 0.000 0.470 406 N N -0.155 118.536 118.700 -0.014 0.000 2.220 406 N HA 0.062 4.804 4.740 0.003 0.000 0.195 406 N C -0.118 175.382 175.510 -0.017 0.000 1.123 406 N CA -0.017 53.024 53.050 -0.014 0.000 0.874 406 N CB 0.531 39.012 38.487 -0.011 0.000 0.995 406 N HN -0.040 nan 8.380 nan 0.000 0.498 407 K N -0.034 120.355 120.400 -0.018 0.000 3.129 407 K HA -0.232 4.090 4.320 0.003 0.000 0.273 407 K C -0.618 175.974 176.600 -0.013 0.000 1.123 407 K CA 0.560 56.836 56.287 -0.019 0.000 0.800 407 K CB -1.283 31.201 32.500 -0.026 0.000 1.238 407 K HN 0.485 nan 8.250 nan 0.000 0.492 408 R N 0.319 120.813 120.500 -0.011 0.000 2.732 408 R HA 0.760 5.102 4.340 0.003 0.000 0.278 408 R C -0.539 175.755 176.300 -0.009 0.000 0.976 408 R CA -1.055 55.040 56.100 -0.007 0.000 0.963 408 R CB 1.683 31.980 30.300 -0.005 0.000 1.150 408 R HN 0.176 nan 8.270 nan 0.000 0.478 409 I N 2.480 123.047 120.570 -0.005 0.000 2.571 409 I HA 0.273 4.445 4.170 0.003 0.000 0.289 409 I C -1.249 174.866 176.117 -0.003 0.000 1.115 409 I CA -1.238 60.055 61.300 -0.011 0.000 1.045 409 I CB 2.192 40.186 38.000 -0.010 0.000 1.238 409 I HN 0.825 nan 8.210 nan 0.000 0.424 410 M N 9.728 129.321 119.600 -0.012 0.000 2.077 410 M HA 0.477 4.959 4.480 0.003 0.000 0.348 410 M C -1.106 175.205 176.300 0.019 0.000 1.252 410 M CA -0.286 55.025 55.300 0.019 0.000 1.096 410 M CB 0.475 33.069 32.600 -0.009 0.000 1.568 410 M HN 0.638 nan 8.290 nan 0.000 0.456 411 M N 3.474 123.096 119.600 0.036 0.000 2.530 411 M HA 0.593 5.075 4.480 0.003 0.000 0.307 411 M C -0.470 175.875 176.300 0.076 0.000 1.161 411 M CA -0.842 54.440 55.300 -0.031 0.000 0.903 411 M CB 1.898 34.465 32.600 -0.055 0.000 1.711 411 M HN 0.597 nan 8.290 nan 0.000 0.451 412 S N 1.413 117.125 115.700 0.019 0.000 2.563 412 S HA -0.009 4.463 4.470 0.003 0.000 0.294 412 S C -0.583 174.096 174.600 0.131 0.000 1.279 412 S CA -0.298 57.997 58.200 0.159 0.000 1.069 412 S CB -0.218 63.012 63.200 0.050 0.000 0.828 412 S HN 0.681 nan 8.310 nan 0.000 0.497 413 Y N 4.421 124.771 120.300 0.084 0.000 2.674 413 Y HA 0.374 4.926 4.550 0.004 0.000 0.354 413 Y C -0.040 175.857 175.900 -0.005 0.000 1.089 413 Y CA -1.239 56.886 58.100 0.042 0.000 1.444 413 Y CB -0.153 38.345 38.460 0.063 0.000 1.187 413 Y HN 0.745 nan 8.280 nan 0.000 0.523 414 I N 6.837 127.121 120.570 -0.475 0.000 2.371 414 I HA 0.159 4.331 4.170 0.003 0.000 0.290 414 I C 0.049 175.642 176.117 -0.874 0.000 1.028 414 I CA -0.294 60.650 61.300 -0.594 0.000 1.345 414 I CB 0.283 37.975 38.000 -0.513 0.000 1.407 414 I HN 0.616 nan 8.210 nan 0.000 0.501 415 N N 6.224 124.469 118.700 -0.757 0.000 2.429 415 N HA 0.044 4.786 4.740 0.003 0.000 0.271 415 N C 0.017 175.400 175.510 -0.211 0.000 1.272 415 N CA 0.211 52.922 53.050 -0.565 0.000 0.921 415 N CB 0.799 39.163 38.487 -0.206 0.000 1.128 415 N HN 0.848 nan 8.380 nan 0.000 0.481 416 G N 3.214 111.967 108.800 -0.079 0.000 2.202 416 G HA2 -0.035 3.927 3.960 0.003 0.000 0.251 416 G HA3 -0.035 3.927 3.960 0.003 0.000 0.251 416 G C 0.261 175.214 174.900 0.089 0.000 1.219 416 G CA 0.174 45.305 45.100 0.051 0.000 0.943 416 G HN 0.462 nan 8.290 nan 0.000 0.465 417 K N 3.749 124.219 120.400 0.117 0.000 3.157 417 K HA 0.119 4.441 4.320 0.003 0.000 0.173 417 K C 0.373 177.081 176.600 0.180 0.000 1.127 417 K CA -0.451 55.926 56.287 0.150 0.000 0.849 417 K CB 0.714 33.324 32.500 0.183 0.000 1.038 417 K HN 0.485 nan 8.250 nan 0.000 0.603 418 L N 1.284 122.607 121.223 0.166 0.000 2.653 418 L HA -0.152 4.190 4.340 0.003 0.000 0.288 418 L C 1.852 178.839 176.870 0.196 0.000 1.243 418 L CA 0.186 55.143 54.840 0.194 0.000 0.906 418 L CB 0.312 42.480 42.059 0.181 0.000 1.154 418 L HN 0.492 nan 8.230 nan 0.000 0.498 419 A N 4.528 127.491 122.820 0.238 0.000 1.948 419 A HA -0.228 4.094 4.320 0.003 0.000 0.220 419 A C 2.297 179.959 177.584 0.130 0.000 1.177 419 A CA 2.020 54.164 52.037 0.178 0.000 0.636 419 A CB -0.458 18.655 19.000 0.188 0.000 0.815 419 A HN 0.943 nan 8.150 nan 0.000 0.449 420 K N -0.210 120.308 120.400 0.197 0.000 2.034 420 K HA -0.291 4.032 4.320 0.003 0.000 0.214 420 K C 1.513 178.253 176.600 0.233 0.000 1.051 420 K CA 2.347 58.784 56.287 0.250 0.000 0.931 420 K CB -0.471 32.205 32.500 0.294 0.000 0.715 420 K HN 0.375 nan 8.250 nan 0.000 0.446 421 D N -0.127 120.378 120.400 0.175 0.000 2.234 421 D HA -0.087 4.555 4.640 0.003 0.000 0.205 421 D C 1.594 177.949 176.300 0.091 0.000 0.962 421 D CA 1.083 55.167 54.000 0.140 0.000 0.855 421 D CB 0.430 41.299 40.800 0.115 0.000 0.951 421 D HN 0.246 nan 8.370 nan 0.000 0.500 422 V N -1.676 118.270 119.914 0.054 0.000 3.578 422 V HA 0.237 4.359 4.120 0.003 0.000 0.290 422 V C 1.637 177.700 176.094 -0.052 0.000 1.376 422 V CA -0.152 62.140 62.300 -0.014 0.000 1.083 422 V CB 0.111 31.898 31.823 -0.060 0.000 0.911 422 V HN -0.004 nan 8.190 nan 0.000 0.433 423 I N 1.177 121.720 120.570 -0.045 0.000 2.761 423 I HA 0.072 4.244 4.170 0.003 0.000 0.261 423 I C 2.056 178.126 176.117 -0.078 0.000 1.198 423 I CA 1.282 62.526 61.300 -0.094 0.000 1.482 423 I CB -0.056 37.833 38.000 -0.186 0.000 1.100 423 I HN 0.330 nan 8.210 nan 0.000 0.445 424 E N 0.589 120.769 120.200 -0.033 0.000 1.999 424 E HA -0.182 4.170 4.350 0.003 0.000 0.194 424 E C 1.942 178.527 176.600 -0.025 0.000 0.995 424 E CA 1.809 58.204 56.400 -0.009 0.000 0.825 424 E CB -0.266 29.452 29.700 0.031 0.000 0.777 424 E HN 0.387 nan 8.360 nan 0.000 0.459 425 D N 0.168 120.552 120.400 -0.027 0.000 2.117 425 D HA -0.064 4.578 4.640 0.003 0.000 0.198 425 D C 0.106 176.371 176.300 -0.059 0.000 0.982 425 D CA 0.793 54.771 54.000 -0.036 0.000 0.828 425 D CB -0.213 40.568 40.800 -0.032 0.000 0.967 425 D HN 0.020 nan 8.370 nan 0.000 0.464 426 N N 1.274 119.923 118.700 -0.086 0.000 3.083 426 N HA 0.118 4.860 4.740 0.003 0.000 0.260 426 N C 0.891 176.342 175.510 -0.099 0.000 1.163 426 N CA -0.040 52.939 53.050 -0.118 0.000 1.060 426 N CB 0.597 38.959 38.487 -0.208 0.000 1.345 426 N HN 0.131 nan 8.380 nan 0.000 0.515 427 L N -0.106 121.075 121.223 -0.070 0.000 2.362 427 L HA -0.101 4.241 4.340 0.003 0.000 0.219 427 L C 1.314 178.161 176.870 -0.038 0.000 1.134 427 L CA 0.946 55.755 54.840 -0.053 0.000 0.807 427 L CB 0.171 42.204 42.059 -0.043 0.000 0.927 427 L HN 0.287 nan 8.230 nan 0.000 0.447 428 D N 0.284 120.653 120.400 -0.051 0.000 2.263 428 D HA -0.190 4.452 4.640 0.003 0.000 0.208 428 D C 2.051 178.360 176.300 0.015 0.000 0.971 428 D CA 0.964 54.943 54.000 -0.035 0.000 0.867 428 D CB 0.026 40.790 40.800 -0.061 0.000 0.929 428 D HN 0.356 nan 8.370 nan 0.000 0.492 429 I N 0.204 120.762 120.570 -0.019 0.000 2.394 429 I HA -0.220 3.952 4.170 0.003 0.000 0.251 429 I C 2.328 178.458 176.117 0.021 0.000 1.136 429 I CA 0.882 62.185 61.300 0.006 0.000 1.425 429 I CB -0.120 37.845 38.000 -0.059 0.000 1.079 429 I HN -0.022 nan 8.210 nan 0.000 0.425 430 A N -0.172 122.663 122.820 0.025 0.000 2.076 430 A HA -0.276 4.047 4.320 0.003 0.000 0.220 430 A C 2.188 179.797 177.584 0.041 0.000 1.160 430 A CA 1.390 53.458 52.037 0.051 0.000 0.653 430 A CB -0.857 18.184 19.000 0.068 0.000 0.801 430 A HN 0.533 nan 8.150 nan 0.000 0.455 431 Y N 0.230 120.484 120.300 -0.076 0.000 2.133 431 Y HA -0.138 4.414 4.550 0.003 0.000 0.287 431 Y C 2.400 178.213 175.900 -0.146 0.000 1.134 431 Y CA 2.253 60.286 58.100 -0.112 0.000 1.133 431 Y CB -0.124 38.284 38.460 -0.086 0.000 0.987 431 Y HN 0.185 nan 8.280 nan 0.000 0.502 432 K N 0.369 120.764 120.400 -0.008 0.000 2.155 432 K HA -0.110 4.212 4.320 0.003 0.000 0.203 432 K C 1.967 178.452 176.600 -0.191 0.000 1.052 432 K CA 1.406 57.641 56.287 -0.087 0.000 0.948 432 K CB -0.329 32.205 32.500 0.057 0.000 0.728 432 K HN 0.442 nan 8.250 nan 0.000 0.448 433 I N 0.256 120.681 120.570 -0.242 0.000 2.226 433 I HA -0.210 3.962 4.170 0.003 0.000 0.245 433 I C 2.426 178.292 176.117 -0.418 0.000 1.100 433 I CA 1.409 62.464 61.300 -0.410 0.000 1.374 433 I CB -0.594 37.065 38.000 -0.568 0.000 1.057 433 I HN 0.245 nan 8.210 nan 0.000 0.413 434 G N 0.292 108.728 108.800 -0.607 0.000 2.418 434 G HA2 -0.209 3.753 3.960 0.003 0.000 0.217 434 G HA3 -0.209 3.753 3.960 0.003 0.000 0.217 434 G C 1.515 176.027 174.900 -0.647 0.000 1.158 434 G CA 0.538 44.938 45.100 -1.166 0.000 0.771 434 G HN 0.394 nan 8.290 nan 0.000 0.545 435 E N 0.308 120.194 120.200 -0.523 0.000 2.023 435 E HA -0.171 4.181 4.350 0.003 0.000 0.196 435 E C 2.559 179.027 176.600 -0.220 0.000 1.003 435 E CA 1.450 57.616 56.400 -0.390 0.000 0.809 435 E CB -0.313 29.177 29.700 -0.349 0.000 0.755 435 E HN 0.702 nan 8.360 nan 0.000 0.449 436 I N -1.530 118.965 120.570 -0.125 0.000 2.756 436 I HA -0.124 4.048 4.170 0.003 0.000 0.262 436 I C 2.077 178.246 176.117 0.088 0.000 1.225 436 I CA 0.603 61.913 61.300 0.016 0.000 1.472 436 I CB -0.132 37.928 38.000 0.100 0.000 1.094 436 I HN -0.119 nan 8.210 nan 0.000 0.454 437 V N 2.352 122.298 119.914 0.054 0.000 2.453 437 V HA -0.085 4.037 4.120 0.003 0.000 0.247 437 V C 2.813 179.007 176.094 0.167 0.000 1.048 437 V CA 2.042 64.453 62.300 0.185 0.000 1.049 437 V CB -1.168 30.765 31.823 0.184 0.000 0.672 437 V HN 0.638 nan 8.190 nan 0.000 0.457 438 G N 0.148 108.895 108.800 -0.088 0.000 2.448 438 G HA2 -0.185 3.777 3.960 0.003 0.000 0.219 438 G HA3 -0.185 3.777 3.960 0.003 0.000 0.219 438 G C 1.597 176.348 174.900 -0.247 0.000 1.127 438 G CA 0.481 45.340 45.100 -0.402 0.000 0.766 438 G HN 0.450 nan 8.290 nan 0.000 0.552 439 K N 0.396 120.713 120.400 -0.139 0.000 2.002 439 K HA 0.015 4.337 4.320 0.003 0.000 0.209 439 K C 2.481 178.889 176.600 -0.320 0.000 1.048 439 K CA 0.711 56.904 56.287 -0.156 0.000 0.930 439 K CB -0.667 31.842 32.500 0.015 0.000 0.714 439 K HN 0.335 nan 8.250 nan 0.000 0.438 440 L N 0.435 121.576 121.223 -0.137 0.000 2.046 440 L HA -0.189 4.153 4.340 0.003 0.000 0.208 440 L C 2.414 179.145 176.870 -0.232 0.000 1.077 440 L CA 1.461 56.218 54.840 -0.140 0.000 0.747 440 L CB -0.692 41.483 42.059 0.194 0.000 0.896 440 L HN 0.220 nan 8.230 nan 0.000 0.432 441 H N -0.689 118.191 119.070 -0.316 0.000 2.495 441 H HA -0.098 4.460 4.556 0.003 0.000 0.287 441 H C 2.151 176.917 175.328 -0.936 0.000 1.033 441 H CA 0.942 56.693 56.048 -0.496 0.000 1.307 441 H CB 0.030 29.551 29.762 -0.402 0.000 1.401 441 H HN 0.190 nan 8.280 nan 0.000 0.555 442 K N 0.382 120.319 120.400 -0.772 0.000 2.103 442 K HA -0.058 4.264 4.320 0.003 0.000 0.204 442 K C 0.843 177.254 176.600 -0.315 0.000 1.052 442 K CA 0.967 56.946 56.287 -0.513 0.000 0.945 442 K CB 0.224 32.579 32.500 -0.242 0.000 0.722 442 K HN 0.288 nan 8.250 nan 0.000 0.443 443 N N 1.065 119.517 118.700 -0.415 0.000 2.270 443 N HA -0.043 4.699 4.740 0.003 0.000 0.198 443 N C -0.658 174.720 175.510 -0.221 0.000 1.117 443 N CA 0.390 53.219 53.050 -0.368 0.000 0.845 443 N CB 0.571 38.606 38.487 -0.755 0.000 0.980 443 N HN 0.153 nan 8.380 nan 0.000 0.486 444 D N -0.144 120.133 120.400 -0.205 0.000 3.079 444 D HA -0.131 4.511 4.640 0.003 0.000 0.214 444 D C -0.545 175.711 176.300 -0.074 0.000 1.145 444 D CA 0.500 54.427 54.000 -0.121 0.000 0.958 444 D CB -1.251 39.518 40.800 -0.051 0.000 1.117 444 D HN 0.013 nan 8.370 nan 0.000 0.416 445 V N 1.882 121.747 119.914 -0.081 0.000 2.408 445 V HA 0.317 4.439 4.120 0.003 0.000 0.267 445 V C 0.831 176.949 176.094 0.040 0.000 1.047 445 V CA -0.327 62.024 62.300 0.086 0.000 0.937 445 V CB 1.656 33.606 31.823 0.211 0.000 0.999 445 V HN 0.173 nan 8.190 nan 0.000 0.472 446 I N 5.073 125.670 120.570 0.046 0.000 2.420 446 I HA 0.404 4.576 4.170 0.003 0.000 0.282 446 I C 0.212 176.360 176.117 0.051 0.000 1.019 446 I CA -0.594 60.696 61.300 -0.017 0.000 1.130 446 I CB 0.550 38.490 38.000 -0.100 0.000 1.262 446 I HN 0.671 nan 8.210 nan 0.000 0.454 447 H N 7.084 126.121 119.070 -0.056 0.000 2.836 447 H HA 0.157 4.715 4.556 0.003 0.000 0.368 447 H C -0.126 175.110 175.328 -0.152 0.000 1.164 447 H CA 0.821 56.670 56.048 -0.331 0.000 1.425 447 H CB 1.080 30.497 29.762 -0.574 0.000 1.414 447 H HN 0.614 nan 8.280 nan 0.000 0.614 448 N N 1.727 120.570 118.700 0.237 0.000 2.159 448 N HA -0.035 4.708 4.740 0.003 0.000 0.217 448 N C -0.603 174.993 175.510 0.143 0.000 1.223 448 N CA 0.112 53.248 53.050 0.143 0.000 0.896 448 N CB 0.952 39.478 38.487 0.066 0.000 1.064 448 N HN 0.482 nan 8.380 nan 0.000 0.518 449 D N 1.044 121.552 120.400 0.181 0.000 2.772 449 D HA 0.222 4.865 4.640 0.003 0.000 0.326 449 D C -0.762 175.382 176.300 -0.260 0.000 1.207 449 D CA -0.196 53.820 54.000 0.027 0.000 0.777 449 D CB 0.027 40.909 40.800 0.138 0.000 1.169 449 D HN -0.007 nan 8.370 nan 0.000 0.506 450 L N 1.378 122.485 121.223 -0.193 0.000 2.325 450 L HA 0.379 4.721 4.340 0.003 0.000 0.284 450 L C 0.573 177.602 176.870 0.266 0.000 1.089 450 L CA 0.146 54.911 54.840 -0.124 0.000 0.836 450 L CB 1.213 43.236 42.059 -0.059 0.000 1.184 450 L HN 0.128 nan 8.230 nan 0.000 0.444 451 T N -0.410 114.320 114.554 0.294 0.000 2.883 451 T HA 0.223 4.575 4.350 0.003 0.000 0.301 451 T C 1.013 176.054 174.700 0.568 0.000 1.158 451 T CA -0.063 62.311 62.100 0.456 0.000 1.007 451 T CB 1.646 70.661 68.868 0.246 0.000 1.186 451 T HN 0.674 nan 8.240 nan 0.000 0.499 452 T N 0.103 114.995 114.554 0.563 0.000 3.007 452 T HA -0.036 4.316 4.350 0.003 0.000 0.270 452 T C 1.742 176.686 174.700 0.407 0.000 1.107 452 T CA 1.359 63.743 62.100 0.474 0.000 1.118 452 T CB -0.456 68.612 68.868 0.334 0.000 0.889 452 T HN 0.610 nan 8.240 nan 0.000 0.506 453 S N 0.555 116.453 115.700 0.331 0.000 2.575 453 S HA 0.182 4.654 4.470 0.003 0.000 0.215 453 S C 1.442 176.166 174.600 0.207 0.000 0.966 453 S CA -0.306 58.045 58.200 0.253 0.000 0.911 453 S CB -0.380 62.944 63.200 0.206 0.000 0.780 453 S HN 0.345 nan 8.310 nan 0.000 0.514 454 N N 0.601 119.426 118.700 0.207 0.000 2.412 454 N HA 0.330 5.072 4.740 0.003 0.000 0.184 454 N C -0.903 174.462 175.510 -0.242 0.000 1.101 454 N CA 0.232 53.250 53.050 -0.053 0.000 0.881 454 N CB 0.014 38.351 38.487 -0.249 0.000 0.969 454 N HN 0.412 nan 8.380 nan 0.000 0.459 455 F N -0.133 119.890 119.950 0.123 0.000 2.561 455 F HA 0.525 5.054 4.527 0.004 0.000 0.321 455 F C 0.251 176.145 175.800 0.158 0.000 1.065 455 F CA -1.456 56.629 58.000 0.141 0.000 0.934 455 F CB 1.067 40.146 39.000 0.133 0.000 1.215 455 F HN -0.259 nan 8.300 nan 0.000 0.471 456 I N -0.738 120.040 120.570 0.346 0.000 3.445 456 I HA 0.696 4.868 4.170 0.003 0.000 0.303 456 I C -1.696 174.624 176.117 0.338 0.000 1.129 456 I CA -1.546 59.918 61.300 0.274 0.000 0.989 456 I CB 1.792 39.879 38.000 0.145 0.000 1.314 456 I HN 0.427 nan 8.210 nan 0.000 0.488 457 F N 0.796 120.807 119.950 0.101 0.000 2.612 457 F HA 0.478 5.007 4.527 0.003 0.000 0.332 457 F C -0.260 175.557 175.800 0.030 0.000 1.167 457 F CA -0.216 57.836 58.000 0.088 0.000 0.970 457 F CB 1.448 40.497 39.000 0.082 0.000 1.234 457 F HN 0.589 nan 8.300 nan 0.000 0.453 458 D N 2.079 122.271 120.400 -0.346 0.000 2.725 458 D HA 0.181 4.823 4.640 0.003 0.000 0.269 458 D C 1.381 177.383 176.300 -0.497 0.000 1.018 458 D CA 0.734 54.551 54.000 -0.304 0.000 0.956 458 D CB 0.610 41.239 40.800 -0.285 0.000 1.141 458 D HN 0.304 nan 8.370 nan 0.000 0.478 459 K N -0.689 119.316 120.400 -0.657 0.000 2.770 459 K HA 0.191 4.513 4.320 0.003 0.000 0.195 459 K C -0.360 175.850 176.600 -0.651 0.000 1.515 459 K CA 0.271 56.190 56.287 -0.613 0.000 1.199 459 K CB 1.006 33.386 32.500 -0.199 0.000 1.681 459 K HN 0.010 nan 8.250 nan 0.000 0.586 460 D N 0.092 120.306 120.400 -0.309 0.000 2.595 460 D HA 0.361 5.003 4.640 0.003 0.000 0.268 460 D C -0.379 175.940 176.300 0.031 0.000 1.181 460 D CA -0.433 53.520 54.000 -0.080 0.000 1.085 460 D CB 1.038 41.838 40.800 0.001 0.000 1.186 460 D HN -0.165 nan 8.370 nan 0.000 0.621 461 L N 1.301 122.615 121.223 0.152 0.000 2.426 461 L HA 0.298 4.640 4.340 0.003 0.000 0.255 461 L C -0.921 176.130 176.870 0.301 0.000 1.080 461 L CA -0.495 54.520 54.840 0.290 0.000 0.960 461 L CB -0.011 42.212 42.059 0.273 0.000 1.326 461 L HN 0.228 nan 8.230 nan 0.000 0.441 462 Y N 2.567 122.949 120.300 0.136 0.000 2.465 462 Y HA 0.182 4.734 4.550 0.004 0.000 0.331 462 Y C 0.539 176.490 175.900 0.085 0.000 1.102 462 Y CA -0.649 57.504 58.100 0.087 0.000 1.358 462 Y CB 0.628 39.095 38.460 0.010 0.000 1.213 462 Y HN 0.341 nan 8.280 nan 0.000 0.525 463 I N 4.921 125.553 120.570 0.102 0.000 2.379 463 I HA 0.052 4.225 4.170 0.003 0.000 0.290 463 I C 0.800 176.921 176.117 0.007 0.000 1.063 463 I CA 0.153 61.357 61.300 -0.159 0.000 1.351 463 I CB 0.191 38.081 38.000 -0.182 0.000 1.410 463 I HN 0.537 nan 8.210 nan 0.000 0.505 464 I N 0.673 121.235 120.570 -0.014 0.000 3.855 464 I HA 0.463 4.635 4.170 0.003 0.000 0.327 464 I C -0.216 175.932 176.117 0.052 0.000 1.359 464 I CA 0.049 61.378 61.300 0.048 0.000 1.142 464 I CB -0.340 37.696 38.000 0.060 0.000 1.041 464 I HN 0.594 nan 8.210 nan 0.000 0.403 465 D N -0.252 120.180 120.400 0.054 0.000 2.803 465 D HA 0.405 5.047 4.640 0.003 0.000 0.218 465 D C -0.808 175.604 176.300 0.188 0.000 1.245 465 D CA -0.511 53.549 54.000 0.100 0.000 0.821 465 D CB 1.734 42.577 40.800 0.071 0.000 1.626 465 D HN 0.034 nan 8.370 nan 0.000 0.487 466 F N 1.748 121.675 119.950 -0.038 0.000 3.087 466 F HA 0.294 4.823 4.527 0.003 0.000 0.371 466 F C 1.726 177.337 175.800 -0.315 0.000 1.144 466 F CA 0.382 58.199 58.000 -0.305 0.000 1.030 466 F CB 0.679 39.558 39.000 -0.202 0.000 1.366 466 F HN 0.581 nan 8.300 nan 0.000 0.522 467 G N 2.052 110.865 108.800 0.022 0.000 2.805 467 G HA2 -0.299 3.663 3.960 0.003 0.000 0.227 467 G HA3 -0.299 3.663 3.960 0.003 0.000 0.227 467 G C 0.591 175.469 174.900 -0.037 0.000 1.143 467 G CA 1.757 46.862 45.100 0.007 0.000 0.759 467 G HN 0.333 nan 8.290 nan 0.000 0.634 468 L N -3.423 117.746 121.223 -0.091 0.000 2.333 468 L HA 0.858 5.200 4.340 0.003 0.000 0.280 468 L C -0.012 176.737 176.870 -0.201 0.000 1.004 468 L CA -0.459 54.324 54.840 -0.094 0.000 0.820 468 L CB 1.993 44.045 42.059 -0.011 0.000 1.247 468 L HN 0.550 nan 8.230 nan 0.000 0.416 469 G N 1.597 110.268 108.800 -0.214 0.000 2.733 469 G HA2 0.092 4.054 3.960 0.003 0.000 0.223 469 G HA3 0.092 4.054 3.960 0.003 0.000 0.223 469 G C -0.821 173.830 174.900 -0.415 0.000 3.546 469 G CA -0.939 44.011 45.100 -0.250 0.000 0.654 469 G HN 0.738 nan 8.290 nan 0.000 0.432 470 K N 0.626 120.904 120.400 -0.204 0.000 2.440 470 K HA 0.769 5.091 4.320 0.003 0.000 0.252 470 K C 1.192 177.822 176.600 0.050 0.000 1.044 470 K CA -0.734 55.513 56.287 -0.066 0.000 0.962 470 K CB 0.424 32.949 32.500 0.042 0.000 1.269 470 K HN 0.682 nan 8.250 nan 0.000 0.505 471 I N -1.272 119.401 120.570 0.172 0.000 2.353 471 I HA 0.461 4.633 4.170 0.003 0.000 0.293 471 I C -0.474 175.681 176.117 0.063 0.000 0.992 471 I CA -0.358 61.024 61.300 0.136 0.000 1.268 471 I CB 1.859 39.955 38.000 0.161 0.000 1.387 471 I HN 0.219 nan 8.210 nan 0.000 0.478 472 S N 4.232 119.950 115.700 0.029 0.000 2.619 472 S HA 0.281 4.753 4.470 0.003 0.000 0.280 472 S C 0.680 175.284 174.600 0.007 0.000 1.150 472 S CA -0.874 57.337 58.200 0.018 0.000 0.978 472 S CB 1.133 64.341 63.200 0.015 0.000 1.041 472 S HN 0.867 nan 8.310 nan 0.000 0.485 473 N N 4.290 123.000 118.700 0.017 0.000 2.331 473 N HA -0.059 4.683 4.740 0.003 0.000 0.180 473 N C 0.246 175.777 175.510 0.034 0.000 1.019 473 N CA 0.408 53.470 53.050 0.021 0.000 0.881 473 N CB -0.602 37.900 38.487 0.024 0.000 0.972 473 N HN 0.463 nan 8.380 nan 0.000 0.435 474 L N 2.036 123.280 121.223 0.035 0.000 2.540 474 L HA -0.020 4.322 4.340 0.003 0.000 0.276 474 L C 1.476 178.385 176.870 0.065 0.000 1.212 474 L CA 0.497 55.364 54.840 0.046 0.000 0.893 474 L CB 0.202 42.285 42.059 0.040 0.000 1.138 474 L HN -0.018 nan 8.230 nan 0.000 0.491 475 D N 0.692 121.139 120.400 0.079 0.000 2.149 475 D HA -0.126 4.516 4.640 0.003 0.000 0.201 475 D C 1.659 178.029 176.300 0.118 0.000 0.972 475 D CA 1.117 55.183 54.000 0.110 0.000 0.835 475 D CB 0.380 41.239 40.800 0.099 0.000 0.966 475 D HN 0.693 nan 8.370 nan 0.000 0.476 476 E N 0.141 120.395 120.200 0.090 0.000 2.110 476 E HA -0.168 4.184 4.350 0.003 0.000 0.193 476 E C 1.567 178.226 176.600 0.097 0.000 0.988 476 E CA 0.722 57.176 56.400 0.089 0.000 0.804 476 E CB 0.044 29.785 29.700 0.068 0.000 0.745 476 E HN 0.378 nan 8.360 nan 0.000 0.458 477 D N 1.008 121.458 120.400 0.083 0.000 2.103 477 D HA -0.192 4.450 4.640 0.003 0.000 0.190 477 D C 1.814 178.183 176.300 0.114 0.000 0.997 477 D CA 1.342 55.387 54.000 0.075 0.000 0.833 477 D CB 0.001 40.825 40.800 0.041 0.000 0.961 477 D HN 0.114 nan 8.370 nan 0.000 0.447 478 K N 0.679 121.164 120.400 0.142 0.000 2.044 478 K HA -0.161 4.161 4.320 0.003 0.000 0.210 478 K C 2.191 179.010 176.600 0.366 0.000 1.049 478 K CA 1.383 57.847 56.287 0.295 0.000 0.927 478 K CB -0.160 32.588 32.500 0.414 0.000 0.713 478 K HN 0.053 nan 8.250 nan 0.000 0.443 479 A N 0.980 123.951 122.820 0.251 0.000 1.933 479 A HA -0.112 4.210 4.320 0.003 0.000 0.218 479 A C 2.401 180.090 177.584 0.175 0.000 1.175 479 A CA 1.365 53.525 52.037 0.205 0.000 0.628 479 A CB -0.600 18.497 19.000 0.161 0.000 0.814 479 A HN 0.086 nan 8.150 nan 0.000 0.444 480 V N 0.492 120.496 119.914 0.150 0.000 2.343 480 V HA -0.234 3.888 4.120 0.003 0.000 0.247 480 V C 2.373 178.549 176.094 0.137 0.000 1.051 480 V CA 2.414 64.785 62.300 0.120 0.000 1.036 480 V CB -0.709 31.169 31.823 0.091 0.000 0.654 480 V HN 0.647 nan 8.190 nan 0.000 0.451 481 D N -0.158 120.350 120.400 0.179 0.000 2.178 481 D HA -0.130 4.512 4.640 0.003 0.000 0.201 481 D C 2.035 178.462 176.300 0.211 0.000 0.980 481 D CA 1.198 55.319 54.000 0.202 0.000 0.842 481 D CB -0.120 40.836 40.800 0.260 0.000 0.948 481 D HN 0.380 nan 8.370 nan 0.000 0.472 482 L N 0.175 121.525 121.223 0.211 0.000 1.976 482 L HA -0.172 4.170 4.340 0.003 0.000 0.209 482 L C 2.553 179.537 176.870 0.191 0.000 1.071 482 L CA 1.349 56.288 54.840 0.165 0.000 0.746 482 L CB -0.746 41.386 42.059 0.122 0.000 0.890 482 L HN 0.160 nan 8.230 nan 0.000 0.432 483 I N -2.905 117.761 120.570 0.160 0.000 2.567 483 I HA -0.152 4.020 4.170 0.003 0.000 0.257 483 I C 2.247 178.393 176.117 0.049 0.000 1.184 483 I CA 1.045 62.398 61.300 0.088 0.000 1.451 483 I CB -0.956 37.074 38.000 0.051 0.000 1.089 483 I HN -0.097 nan 8.210 nan 0.000 0.441 484 V N 0.686 120.654 119.914 0.091 0.000 2.343 484 V HA -0.265 3.857 4.120 0.003 0.000 0.247 484 V C 2.367 178.524 176.094 0.105 0.000 1.051 484 V CA 2.280 64.629 62.300 0.083 0.000 1.036 484 V CB -0.808 31.077 31.823 0.103 0.000 0.654 484 V HN 0.558 nan 8.190 nan 0.000 0.451 485 F N 0.970 120.908 119.950 -0.021 0.000 2.234 485 F HA -0.037 4.491 4.527 0.003 0.000 0.296 485 F C 2.379 178.148 175.800 -0.052 0.000 1.089 485 F CA 1.863 59.830 58.000 -0.053 0.000 1.343 485 F CB -0.312 38.611 39.000 -0.128 0.000 1.040 485 F HN -0.003 nan 8.300 nan 0.000 0.498 486 K N 0.753 121.095 120.400 -0.097 0.000 2.032 486 K HA -0.284 4.038 4.320 0.003 0.000 0.209 486 K C 2.334 178.746 176.600 -0.314 0.000 1.048 486 K CA 1.934 58.090 56.287 -0.218 0.000 0.927 486 K CB -0.325 32.030 32.500 -0.241 0.000 0.712 486 K HN 0.246 nan 8.250 nan 0.000 0.441 487 K N -0.071 120.187 120.400 -0.237 0.000 2.097 487 K HA -0.122 4.200 4.320 0.003 0.000 0.206 487 K C 1.919 178.385 176.600 -0.224 0.000 1.049 487 K CA 1.188 57.334 56.287 -0.235 0.000 0.933 487 K CB -0.150 32.260 32.500 -0.150 0.000 0.717 487 K HN 0.277 nan 8.250 nan 0.000 0.442 488 A N 0.334 123.032 122.820 -0.204 0.000 1.933 488 A HA -0.097 4.225 4.320 0.003 0.000 0.218 488 A C 2.154 179.607 177.584 -0.218 0.000 1.175 488 A CA 1.569 53.502 52.037 -0.173 0.000 0.628 488 A CB -0.432 18.519 19.000 -0.082 0.000 0.814 488 A HN 0.163 nan 8.150 nan 0.000 0.444 489 V N -0.153 119.545 119.914 -0.361 0.000 2.379 489 V HA -0.176 3.946 4.120 0.003 0.000 0.245 489 V C 2.467 178.523 176.094 -0.064 0.000 1.044 489 V CA 1.591 63.785 62.300 -0.177 0.000 1.036 489 V CB -0.766 30.949 31.823 -0.179 0.000 0.664 489 V HN 0.538 nan 8.190 nan 0.000 0.453 490 L N 0.130 121.190 121.223 -0.272 0.000 2.191 490 L HA -0.164 4.178 4.340 0.003 0.000 0.212 490 L C 2.688 179.407 176.870 -0.252 0.000 1.103 490 L CA 1.665 56.261 54.840 -0.408 0.000 0.769 490 L CB -0.518 41.172 42.059 -0.615 0.000 0.908 490 L HN 0.406 nan 8.230 nan 0.000 0.438 491 S N -0.526 115.044 115.700 -0.216 0.000 2.335 491 S HA -0.164 4.308 4.470 0.003 0.000 0.216 491 S C 1.977 176.502 174.600 -0.125 0.000 1.032 491 S CA 1.995 60.078 58.200 -0.194 0.000 1.000 491 S CB -0.175 62.932 63.200 -0.155 0.000 0.928 491 S HN 0.579 nan 8.310 nan 0.000 0.434 492 T N -2.669 111.827 114.554 -0.096 0.000 3.014 492 T HA 0.283 4.635 4.350 0.003 0.000 0.250 492 T C 0.450 174.986 174.700 -0.274 0.000 1.060 492 T CA 0.197 62.207 62.100 -0.149 0.000 1.040 492 T CB -0.248 68.532 68.868 -0.145 0.000 0.971 492 T HN 0.511 nan 8.240 nan 0.000 0.497 493 H N 0.174 119.247 119.070 0.004 0.000 2.591 493 H HA 0.358 4.916 4.556 0.003 0.000 0.241 493 H C 0.775 176.154 175.328 0.085 0.000 1.292 493 H CA -0.390 55.683 56.048 0.042 0.000 1.022 493 H CB 0.173 29.961 29.762 0.043 0.000 1.875 493 H HN 0.336 nan 8.280 nan 0.000 0.570 494 H N 0.121 119.201 119.070 0.017 0.000 2.495 494 H HA -0.063 4.494 4.556 0.003 0.000 0.287 494 H C 2.007 177.363 175.328 0.047 0.000 1.033 494 H CA 1.304 57.343 56.048 -0.014 0.000 1.307 494 H CB 0.559 30.250 29.762 -0.118 0.000 1.401 494 H HN 0.330 nan 8.280 nan 0.000 0.555 495 E N 0.698 120.887 120.200 -0.019 0.000 2.153 495 E HA -0.094 4.258 4.350 0.003 0.000 0.194 495 E C 0.810 177.385 176.600 -0.041 0.000 0.988 495 E CA 1.138 57.504 56.400 -0.055 0.000 0.811 495 E CB 0.168 29.874 29.700 0.010 0.000 0.746 495 E HN 0.347 nan 8.360 nan 0.000 0.466 496 K N -1.172 119.252 120.400 0.040 0.000 3.209 496 K HA 0.135 4.457 4.320 0.003 0.000 0.202 496 K C 0.160 176.800 176.600 0.067 0.000 1.109 496 K CA -0.228 56.081 56.287 0.036 0.000 0.968 496 K CB -0.219 32.303 32.500 0.037 0.000 0.732 496 K HN 0.023 nan 8.250 nan 0.000 0.450 497 F N 0.890 120.804 119.950 -0.060 0.000 2.098 497 F HA 0.038 4.566 4.527 0.003 0.000 0.294 497 F C 0.500 176.297 175.800 -0.004 0.000 1.107 497 F CA 0.940 58.918 58.000 -0.036 0.000 1.234 497 F CB 0.250 39.214 39.000 -0.060 0.000 1.002 497 F HN 0.061 nan 8.300 nan 0.000 0.472 498 D N 1.854 122.206 120.400 -0.081 0.000 2.472 498 D HA -0.054 4.588 4.640 0.003 0.000 0.237 498 D C 0.747 176.952 176.300 -0.158 0.000 1.141 498 D CA 0.981 54.885 54.000 -0.159 0.000 0.875 498 D CB 0.763 41.576 40.800 0.022 0.000 1.192 498 D HN 0.460 nan 8.370 nan 0.000 0.450 499 E N -0.277 119.838 120.200 -0.142 0.000 3.286 499 E HA -0.261 4.091 4.350 0.003 0.000 0.292 499 E C 0.846 177.393 176.600 -0.090 0.000 0.928 499 E CA 0.648 57.000 56.400 -0.080 0.000 0.982 499 E CB -0.955 28.718 29.700 -0.045 0.000 1.500 499 E HN 0.647 nan 8.360 nan 0.000 0.441 500 I N -4.254 116.222 120.570 -0.157 0.000 4.592 500 I HA 0.220 4.392 4.170 0.003 0.000 0.329 500 I C 1.531 177.622 176.117 -0.044 0.000 1.309 500 I CA -0.490 60.753 61.300 -0.095 0.000 1.243 500 I CB -0.094 37.853 38.000 -0.088 0.000 1.241 500 I HN 0.143 nan 8.210 nan 0.000 0.434 501 W N 2.784 123.834 121.300 -0.416 0.000 2.584 501 W HA 0.035 4.696 4.660 0.002 0.000 0.264 501 W C 2.202 178.694 176.519 -0.045 0.000 1.264 501 W CA 1.684 58.865 57.345 -0.274 0.000 1.306 501 W CB 0.313 29.466 29.460 -0.512 0.000 1.110 501 W HN 0.335 nan 8.180 nan 0.000 0.606 502 E N 0.240 120.425 120.200 -0.026 0.000 2.072 502 E HA -0.143 4.209 4.350 0.003 0.000 0.190 502 E C 2.141 178.700 176.600 -0.068 0.000 0.982 502 E CA 1.454 57.811 56.400 -0.072 0.000 0.803 502 E CB -0.296 29.390 29.700 -0.022 0.000 0.755 502 E HN 0.086 nan 8.360 nan 0.000 0.453 503 R N -0.604 119.886 120.500 -0.016 0.000 2.189 503 R HA -0.096 4.246 4.340 0.003 0.000 0.223 503 R C 2.175 178.488 176.300 0.022 0.000 1.092 503 R CA 1.035 57.150 56.100 0.025 0.000 0.989 503 R CB -0.419 29.903 30.300 0.036 0.000 0.876 503 R HN 0.289 nan 8.270 nan 0.000 0.457 504 F N 1.546 121.410 119.950 -0.143 0.000 2.060 504 F HA -0.157 4.372 4.527 0.003 0.000 0.295 504 F C 1.994 177.630 175.800 -0.273 0.000 1.120 504 F CA 1.406 59.296 58.000 -0.184 0.000 1.205 504 F CB -0.370 38.539 39.000 -0.153 0.000 0.986 504 F HN -0.155 nan 8.300 nan 0.000 0.470 505 L N 0.194 121.272 121.223 -0.241 0.000 2.079 505 L HA -0.227 4.116 4.340 0.003 0.000 0.210 505 L C 2.365 178.999 176.870 -0.393 0.000 1.081 505 L CA 1.586 56.213 54.840 -0.355 0.000 0.752 505 L CB -0.839 41.004 42.059 -0.361 0.000 0.896 505 L HN 0.180 nan 8.230 nan 0.000 0.433 506 E N 0.390 120.423 120.200 -0.279 0.000 2.147 506 E HA -0.212 4.140 4.350 0.003 0.000 0.199 506 E C 2.081 178.420 176.600 -0.435 0.000 1.005 506 E CA 1.614 57.901 56.400 -0.189 0.000 0.810 506 E CB -0.304 29.448 29.700 0.086 0.000 0.736 506 E HN 0.434 nan 8.360 nan 0.000 0.460 507 G N -1.700 106.651 108.800 -0.748 0.000 2.459 507 G HA2 -0.213 3.749 3.960 0.003 0.000 0.213 507 G HA3 -0.213 3.749 3.960 0.003 0.000 0.213 507 G C 1.448 175.955 174.900 -0.655 0.000 1.155 507 G CA 0.440 44.929 45.100 -1.019 0.000 0.811 507 G HN 0.346 nan 8.290 nan 0.000 0.534 508 Y N 1.426 121.277 120.300 -0.748 0.000 2.220 508 Y HA 0.055 4.607 4.550 0.003 0.000 0.291 508 Y C 2.770 178.360 175.900 -0.518 0.000 1.129 508 Y CA 1.692 59.422 58.100 -0.617 0.000 1.161 508 Y CB 0.097 38.137 38.460 -0.699 0.000 0.997 508 Y HN 0.091 nan 8.280 nan 0.000 0.522 509 K N -0.383 119.648 120.400 -0.615 0.000 2.057 509 K HA -0.157 4.165 4.320 0.003 0.000 0.207 509 K C 2.239 178.420 176.600 -0.697 0.000 1.049 509 K CA 1.643 57.266 56.287 -1.107 0.000 0.931 509 K CB -0.263 31.456 32.500 -1.302 0.000 0.714 509 K HN 0.165 nan 8.250 nan 0.000 0.440 510 S N 0.385 115.792 115.700 -0.490 0.000 2.359 510 S HA -0.144 4.328 4.470 0.003 0.000 0.224 510 S C 2.065 176.513 174.600 -0.253 0.000 1.035 510 S CA 1.533 59.546 58.200 -0.312 0.000 1.018 510 S CB -0.237 62.794 63.200 -0.282 0.000 0.876 510 S HN 0.055 nan 8.310 nan 0.000 0.448 511 V N -0.723 119.009 119.914 -0.304 0.000 2.284 511 V HA 0.044 4.166 4.120 0.003 0.000 0.236 511 V C 0.968 176.986 176.094 -0.127 0.000 1.044 511 V CA 0.637 62.810 62.300 -0.211 0.000 1.019 511 V CB -0.494 31.184 31.823 -0.241 0.000 0.657 511 V HN 0.535 nan 8.190 nan 0.000 0.465 512 Y N 2.426 122.484 120.300 -0.404 0.000 2.402 512 Y HA 0.061 4.613 4.550 0.004 0.000 0.333 512 Y C 1.556 177.426 175.900 -0.050 0.000 1.076 512 Y CA -0.702 57.230 58.100 -0.278 0.000 1.299 512 Y CB 0.922 39.106 38.460 -0.459 0.000 1.197 512 Y HN 0.516 nan 8.280 nan 0.000 0.517 513 D N 3.466 123.759 120.400 -0.179 0.000 2.120 513 D HA -0.144 4.498 4.640 0.003 0.000 0.202 513 D C 0.783 176.885 176.300 -0.331 0.000 0.972 513 D CA 1.026 54.948 54.000 -0.131 0.000 0.837 513 D CB -0.097 40.656 40.800 -0.078 0.000 0.989 513 D HN 0.374 nan 8.370 nan 0.000 0.469 514 R N 1.332 121.306 120.500 -0.875 0.000 4.054 514 R HA 0.044 4.386 4.340 0.003 0.000 0.227 514 R C 1.040 176.992 176.300 -0.579 0.000 1.902 514 R CA -0.220 55.455 56.100 -0.709 0.000 1.590 514 R CB -1.234 28.742 30.300 -0.541 0.000 1.245 514 R HN 0.615 nan 8.270 nan 0.000 0.647 515 W N -0.266 120.777 121.300 -0.429 0.000 2.443 515 W HA 0.048 4.711 4.660 0.006 0.000 0.296 515 W C 0.605 177.147 176.519 0.039 0.000 1.202 515 W CA 0.319 57.628 57.345 -0.060 0.000 1.312 515 W CB -0.286 29.158 29.460 -0.026 0.000 1.120 515 W HN 0.145 nan 8.180 nan 0.000 0.536 516 E N 0.652 120.227 120.200 -1.043 0.000 2.418 516 E HA -0.106 4.246 4.350 0.003 0.000 0.197 516 E C 1.972 178.360 176.600 -0.353 0.000 1.026 516 E CA 0.664 56.554 56.400 -0.851 0.000 0.862 516 E CB -0.014 29.015 29.700 -1.117 0.000 0.799 516 E HN 0.195 nan 8.360 nan 0.000 0.518 517 I N 1.271 121.683 120.570 -0.264 0.000 2.193 517 I HA -0.227 3.945 4.170 0.003 0.000 0.240 517 I C 2.242 178.358 176.117 -0.002 0.000 1.084 517 I CA 0.854 62.083 61.300 -0.118 0.000 1.365 517 I CB -0.279 37.655 38.000 -0.110 0.000 1.064 517 I HN 0.216 nan 8.210 nan 0.000 0.410 518 I N -1.156 119.466 120.570 0.087 0.000 2.876 518 I HA -0.060 4.112 4.170 0.003 0.000 0.264 518 I C 2.083 178.293 176.117 0.155 0.000 1.204 518 I CA 1.401 62.801 61.300 0.166 0.000 1.485 518 I CB -0.997 37.179 38.000 0.293 0.000 1.103 518 I HN 0.195 nan 8.210 nan 0.000 0.446 519 L N 1.026 122.334 121.223 0.141 0.000 2.240 519 L HA -0.096 4.246 4.340 0.003 0.000 0.211 519 L C 2.554 179.489 176.870 0.108 0.000 1.106 519 L CA 1.058 55.992 54.840 0.156 0.000 0.793 519 L CB -0.104 42.075 42.059 0.199 0.000 0.927 519 L HN 0.213 nan 8.230 nan 0.000 0.446 520 E N -0.013 120.213 120.200 0.043 0.000 2.107 520 E HA -0.204 4.149 4.350 0.003 0.000 0.191 520 E C 1.978 178.607 176.600 0.048 0.000 0.982 520 E CA 1.075 57.491 56.400 0.028 0.000 0.809 520 E CB -0.235 29.452 29.700 -0.021 0.000 0.756 520 E HN 0.275 nan 8.360 nan 0.000 0.459 521 L N 0.275 121.532 121.223 0.058 0.000 2.313 521 L HA 0.066 4.408 4.340 0.003 0.000 0.214 521 L C 2.020 178.940 176.870 0.084 0.000 1.119 521 L CA 1.084 55.964 54.840 0.066 0.000 0.809 521 L CB -0.505 41.597 42.059 0.072 0.000 0.933 521 L HN 0.375 nan 8.230 nan 0.000 0.449 522 M N -0.495 119.169 119.600 0.106 0.000 2.229 522 M HA -0.251 4.231 4.480 0.003 0.000 0.264 522 M C 1.876 178.234 176.300 0.097 0.000 1.063 522 M CA 1.506 56.878 55.300 0.120 0.000 1.114 522 M CB 0.061 32.761 32.600 0.167 0.000 1.387 522 M HN 0.031 nan 8.290 nan 0.000 0.420 523 K N 0.763 121.217 120.400 0.089 0.000 2.097 523 K HA -0.131 4.191 4.320 0.003 0.000 0.206 523 K C 1.188 177.820 176.600 0.053 0.000 1.049 523 K CA 1.792 58.120 56.287 0.068 0.000 0.933 523 K CB -0.386 32.153 32.500 0.065 0.000 0.717 523 K HN 0.424 nan 8.250 nan 0.000 0.442 524 D N -0.756 119.676 120.400 0.054 0.000 2.144 524 D HA -0.136 4.506 4.640 0.003 0.000 0.200 524 D C 1.584 177.913 176.300 0.048 0.000 0.978 524 D CA 1.450 55.479 54.000 0.047 0.000 0.833 524 D CB 0.116 40.944 40.800 0.046 0.000 0.961 524 D HN 0.160 nan 8.370 nan 0.000 0.470 525 V N -1.734 118.212 119.914 0.054 0.000 2.951 525 V HA 0.018 4.140 4.120 0.003 0.000 0.255 525 V C 1.680 177.798 176.094 0.040 0.000 1.088 525 V CA 0.944 63.275 62.300 0.051 0.000 1.109 525 V CB -0.358 31.501 31.823 0.060 0.000 0.724 525 V HN 0.030 nan 8.190 nan 0.000 0.471 526 E N 0.841 121.063 120.200 0.037 0.000 2.152 526 E HA -0.012 4.340 4.350 0.003 0.000 0.192 526 E C 1.544 178.151 176.600 0.011 0.000 0.983 526 E CA 0.496 56.906 56.400 0.017 0.000 0.818 526 E CB -0.066 29.642 29.700 0.013 0.000 0.758 526 E HN 0.555 nan 8.360 nan 0.000 0.467 527 R N 0.871 121.384 120.500 0.023 0.000 4.160 527 R HA 0.068 4.411 4.340 0.003 0.000 0.216 527 R C 0.789 177.108 176.300 0.031 0.000 2.009 527 R CA 0.086 56.200 56.100 0.024 0.000 1.664 527 R CB -0.031 30.288 30.300 0.032 0.000 1.216 527 R HN -0.154 nan 8.270 nan 0.000 0.648 528 R N 0.218 120.730 120.500 0.021 0.000 2.515 528 R HA 0.238 4.580 4.340 0.003 0.000 0.294 528 R C 0.043 176.337 176.300 -0.011 0.000 1.021 528 R CA -0.102 56.013 56.100 0.025 0.000 1.081 528 R CB 0.326 30.644 30.300 0.029 0.000 1.263 528 R HN 0.270 nan 8.270 nan 0.000 0.557 529 A N 0.400 123.203 122.820 -0.027 0.000 2.325 529 A HA 0.214 4.536 4.320 0.003 0.000 0.260 529 A C 0.028 177.517 177.584 -0.158 0.000 1.133 529 A CA -0.264 51.730 52.037 -0.072 0.000 0.801 529 A CB 0.167 19.136 19.000 -0.052 0.000 1.092 529 A HN 0.412 nan 8.150 nan 0.000 0.504 530 R N -1.370 118.992 120.500 -0.230 0.000 2.694 530 R HA 0.189 4.531 4.340 0.003 0.000 0.268 530 R C -0.967 175.151 176.300 -0.303 0.000 1.061 530 R CA 0.175 55.995 56.100 -0.466 0.000 1.133 530 R CB -0.010 30.085 30.300 -0.340 0.000 1.020 530 R HN 0.615 nan 8.270 nan 0.000 0.475 531 Y N 4.187 124.498 120.300 0.020 0.000 2.990 531 Y HA 0.145 4.696 4.550 0.003 0.000 0.360 531 Y C 1.446 177.357 175.900 0.018 0.000 1.130 531 Y CA -0.012 58.100 58.100 0.019 0.000 2.047 531 Y CB -1.954 36.518 38.460 0.021 0.000 2.189 531 Y HN 0.468 nan 8.280 nan 0.000 0.406 532 V N 0.000 119.966 119.914 0.087 0.000 2.409 532 V HA 0.000 4.122 4.120 0.003 0.000 0.244 532 V CA 0.000 62.334 62.300 0.056 0.000 1.235 532 V CB 0.000 31.847 31.823 0.040 0.000 1.184 532 V HN 0.000 nan 8.190 nan 0.000 0.556