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 2dka_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIEQTLSQY LPSHPKPQGV TFTYGTAGFR MKADKLDYVT FTVGIIASLR DATA SEQUENCE SKYLQGKTVG VMITASXNPP EDNGVKVVDP LGSMLESSWE KYATDLANAS DATA SEQUENCE PSPXXXXXXE KNSLVEVIKN LVSDLKIDLS IPANVVIARD SRESSPALSM DATA SEQUENCE ATIDGFQSVP NTKYQDFGLF TTPELHYVTR TLNDPDFGKP TEDGYYSKLA DATA SEQUENCE KSFQEIYTIX XXXXEKIDIT IDAANGVGAP KIQELLEKYL HKEISFTVVN DATA SEQUENCE GDYKQPNLLN FDCGADYVKT NQKLPKNVKP VNNKLYASFD GDADRLICYY DATA SEQUENCE QNNDNKFKLL DGDKLSTLFA LFLQQLFKQI DPTKISLNIG VVQTAYANGS DATA SEQUENCE STKYVEDVLK IPVRCTPTGV KHLHHEAENF DIGVYFEANG HGTVIFNPEA DATA SEQUENCE EKKIFDYKPN NDNEAKAIKV LQNFSQLINQ TVGDAISDLL AVLIVVHYLK DATA SEQUENCE LSPSDWDNEY TDLPNKLVKV XXXXXXXFKT TNAERXLVXP KGMQDEIDKL DATA SEQUENCE VAQYPNGRSF VRASXXXXAV RVYAEADTQN NVEELSKAVS ELVK 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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 S N -0.110 115.612 115.700 0.037 0.000 2.634 2 S HA 0.604 4.952 4.470 -0.205 0.000 0.261 2 S C 1.182 175.810 174.600 0.047 0.000 1.271 2 S CA 0.239 58.460 58.200 0.036 0.000 0.985 2 S CB 0.859 64.078 63.200 0.031 0.000 0.968 2 S HN 1.325 nan 8.310 nan 0.000 0.568 3 I N 1.120 121.716 120.570 0.043 0.000 2.226 3 I HA -0.080 3.967 4.170 -0.205 0.000 0.245 3 I C 2.181 178.336 176.117 0.063 0.000 1.100 3 I CA 1.682 63.012 61.300 0.050 0.000 1.374 3 I CB -0.736 37.286 38.000 0.036 0.000 1.057 3 I HN 0.832 nan 8.210 nan 0.000 0.413 4 E N 0.064 120.296 120.200 0.053 0.000 2.110 4 E HA -0.255 3.973 4.350 -0.205 0.000 0.193 4 E C 2.201 178.840 176.600 0.065 0.000 0.988 4 E CA 1.502 57.937 56.400 0.058 0.000 0.804 4 E CB -0.246 29.480 29.700 0.043 0.000 0.745 4 E HN 0.620 nan 8.360 nan 0.000 0.458 5 Q N -0.267 119.568 119.800 0.057 0.000 2.083 5 Q HA -0.107 4.110 4.340 -0.205 0.000 0.198 5 Q C 2.396 178.442 176.000 0.077 0.000 0.969 5 Q CA 1.818 57.653 55.803 0.054 0.000 0.838 5 Q CB -0.196 28.567 28.738 0.042 0.000 0.900 5 Q HN 0.464 nan 8.270 nan 0.000 0.436 6 T N -0.102 114.513 114.554 0.102 0.000 2.777 6 T HA -0.137 4.090 4.350 -0.205 0.000 0.266 6 T C 1.835 176.678 174.700 0.237 0.000 1.040 6 T CA 0.930 63.126 62.100 0.160 0.000 1.141 6 T CB -0.319 68.641 68.868 0.153 0.000 0.868 6 T HN 0.129 nan 8.240 nan 0.000 0.444 7 L N 2.559 123.902 121.223 0.200 0.000 2.056 7 L HA 0.009 4.226 4.340 -0.205 0.000 0.207 7 L C 2.721 179.736 176.870 0.241 0.000 1.078 7 L CA 2.163 57.158 54.840 0.259 0.000 0.749 7 L CB -0.947 41.225 42.059 0.189 0.000 0.901 7 L HN 0.522 nan 8.230 nan 0.000 0.433 8 S N -1.459 114.324 115.700 0.138 0.000 2.440 8 S HA -0.297 4.050 4.470 -0.205 0.000 0.238 8 S C 1.957 176.573 174.600 0.026 0.000 1.010 8 S CA 1.328 59.575 58.200 0.079 0.000 0.972 8 S CB -0.747 62.479 63.200 0.043 0.000 0.774 8 S HN 0.728 nan 8.310 nan 0.000 0.501 9 Q N -0.666 119.132 119.800 -0.002 0.000 2.297 9 Q HA -0.042 4.176 4.340 -0.205 0.000 0.204 9 Q C 0.829 176.579 176.000 -0.416 0.000 0.962 9 Q CA 1.198 56.861 55.803 -0.234 0.000 0.879 9 Q CB -0.009 28.521 28.738 -0.347 0.000 0.947 9 Q HN 0.858 nan 8.270 nan 0.000 0.462 10 Y N -2.073 118.282 120.300 0.090 0.000 2.512 10 Y HA 0.035 4.462 4.550 -0.204 0.000 0.268 10 Y C 1.466 177.328 175.900 -0.064 0.000 1.102 10 Y CA -0.336 57.806 58.100 0.069 0.000 1.261 10 Y CB 0.140 38.745 38.460 0.242 0.000 1.250 10 Y HN 0.035 nan 8.280 nan 0.000 0.506 11 L N 2.051 123.361 121.223 0.144 0.000 2.051 11 L HA -0.153 4.064 4.340 -0.205 0.000 0.214 11 L C -0.952 175.875 176.870 -0.071 0.000 1.076 11 L CA 2.232 57.084 54.840 0.022 0.000 0.758 11 L CB -1.366 40.780 42.059 0.146 0.000 0.890 11 L HN 0.014 nan 8.230 nan 0.000 0.433 12 P HA -0.099 nan 4.420 nan 0.000 0.218 12 P C 1.575 178.766 177.300 -0.181 0.000 1.148 12 P CA 1.540 64.580 63.100 -0.100 0.000 0.822 12 P CB -0.017 31.633 31.700 -0.084 0.000 0.784 13 S N -2.038 113.488 115.700 -0.290 0.000 2.607 13 S HA -0.034 4.314 4.470 -0.205 0.000 0.224 13 S C 0.529 174.630 174.600 -0.832 0.000 0.969 13 S CA 0.595 58.487 58.200 -0.513 0.000 0.927 13 S CB -0.652 62.203 63.200 -0.575 0.000 0.772 13 S HN 0.319 nan 8.310 nan 0.000 0.533 14 H N 1.292 120.221 119.070 -0.235 0.000 2.379 14 H HA 0.273 4.706 4.556 -0.205 0.000 0.229 14 H C -2.862 172.426 175.328 -0.067 0.000 1.423 14 H CA -1.977 53.949 56.048 -0.204 0.000 1.375 14 H CB 0.138 29.599 29.762 -0.502 0.000 1.592 14 H HN 0.258 nan 8.280 nan 0.000 0.507 15 P HA 0.053 nan 4.420 nan 0.000 0.271 15 P C 0.167 177.411 177.300 -0.093 0.000 1.216 15 P CA -0.212 62.848 63.100 -0.067 0.000 0.776 15 P CB 1.818 33.479 31.700 -0.065 0.000 0.881 16 K N 3.708 123.934 120.400 -0.289 0.000 2.172 16 K HA 0.367 4.564 4.320 -0.205 0.000 0.276 16 K C -2.210 174.320 176.600 -0.115 0.000 1.013 16 K CA -1.941 54.117 56.287 -0.381 0.000 0.913 16 K CB 0.025 31.986 32.500 -0.898 0.000 1.055 16 K HN 0.274 nan 8.250 nan 0.000 0.461 17 P HA 0.067 nan 4.420 nan 0.000 0.270 17 P C -0.760 176.567 177.300 0.045 0.000 1.242 17 P CA 0.083 63.220 63.100 0.062 0.000 0.768 17 P CB 0.993 32.779 31.700 0.142 0.000 0.820 18 Q N 2.458 122.260 119.800 0.003 0.000 2.474 18 Q HA 0.417 4.634 4.340 -0.205 0.000 0.256 18 Q C 1.055 177.047 176.000 -0.013 0.000 1.048 18 Q CA 0.050 55.848 55.803 -0.009 0.000 0.922 18 Q CB -0.664 28.065 28.738 -0.016 0.000 1.288 18 Q HN 0.928 nan 8.270 nan 0.000 0.484 19 G N -1.795 106.991 108.800 -0.023 0.000 2.330 19 G HA2 0.429 4.266 3.960 -0.205 0.000 0.239 19 G HA3 0.429 4.266 3.960 -0.205 0.000 0.239 19 G C 0.058 174.908 174.900 -0.083 0.000 0.818 19 G CA 0.252 45.327 45.100 -0.042 0.000 1.189 19 G HN 2.506 nan 8.290 nan 0.000 0.337 20 V N 0.165 119.994 119.914 -0.142 0.000 2.825 20 V HA 0.679 4.676 4.120 -0.205 0.000 0.250 20 V C -0.022 175.790 176.094 -0.469 0.000 1.755 20 V CA -0.183 61.928 62.300 -0.316 0.000 0.875 20 V CB 1.158 32.738 31.823 -0.405 0.000 1.280 20 V HN 1.031 nan 8.190 nan 0.000 0.477 21 T N 5.842 120.142 114.554 -0.423 0.000 2.770 21 T HA 0.803 5.031 4.350 -0.205 0.000 0.283 21 T C -0.454 174.058 174.700 -0.314 0.000 0.988 21 T CA -0.061 61.873 62.100 -0.277 0.000 0.957 21 T CB 0.458 69.280 68.868 -0.077 0.000 0.930 21 T HN 0.535 nan 8.240 nan 0.000 0.443 22 F N 1.396 121.431 119.950 0.142 0.000 2.403 22 F HA 0.629 5.033 4.527 -0.205 0.000 0.326 22 F C 1.094 177.098 175.800 0.340 0.000 1.081 22 F CA -0.797 57.342 58.000 0.233 0.000 1.041 22 F CB 1.329 40.422 39.000 0.154 0.000 1.234 22 F HN 0.289 nan 8.300 nan 0.000 0.503 23 T N 0.978 115.894 114.554 0.603 0.000 3.143 23 T HA 0.143 4.371 4.350 -0.205 0.000 0.312 23 T C -1.602 173.122 174.700 0.040 0.000 0.986 23 T CA -0.579 61.724 62.100 0.338 0.000 1.024 23 T CB 0.363 69.331 68.868 0.167 0.000 1.030 23 T HN 0.457 nan 8.240 nan 0.000 0.448 24 Y N 3.084 123.139 120.300 -0.409 0.000 2.531 24 Y HA 0.511 4.938 4.550 -0.205 0.000 0.347 24 Y C 0.761 176.441 175.900 -0.365 0.000 1.024 24 Y CA 0.234 57.785 58.100 -0.915 0.000 1.306 24 Y CB 0.143 38.073 38.460 -0.883 0.000 1.149 24 Y HN 0.814 nan 8.280 nan 0.000 0.527 25 G N 2.213 110.764 108.800 -0.415 0.000 2.828 25 G HA2 0.181 4.018 3.960 -0.205 0.000 0.244 25 G HA3 0.181 4.018 3.960 -0.205 0.000 0.244 25 G C 0.786 175.580 174.900 -0.177 0.000 1.365 25 G CA -0.083 44.919 45.100 -0.163 0.000 1.041 25 G HN 0.594 nan 8.290 nan 0.000 0.560 26 T N -2.100 112.410 114.554 -0.074 0.000 2.720 26 T HA -0.047 4.180 4.350 -0.205 0.000 0.268 26 T C 2.025 176.668 174.700 -0.094 0.000 1.037 26 T CA 1.899 63.979 62.100 -0.033 0.000 1.144 26 T CB -0.364 68.503 68.868 -0.002 0.000 0.864 26 T HN 0.838 nan 8.240 nan 0.000 0.444 27 A N 1.228 123.959 122.820 -0.148 0.000 2.359 27 A HA 0.642 4.839 4.320 -0.205 0.000 0.240 27 A C 1.564 178.945 177.584 -0.338 0.000 1.306 27 A CA 0.399 52.344 52.037 -0.153 0.000 0.898 27 A CB -1.499 17.454 19.000 -0.078 0.000 0.956 27 A HN 1.233 nan 8.150 nan 0.000 0.497 28 G N -0.261 108.083 108.800 -0.761 0.000 2.566 28 G HA2 -0.273 3.564 3.960 -0.205 0.000 0.280 28 G HA3 -0.273 3.564 3.960 -0.205 0.000 0.280 28 G C -0.172 174.149 174.900 -0.965 0.000 1.225 28 G CA 0.319 44.484 45.100 -1.558 0.000 0.966 28 G HN 0.547 nan 8.290 nan 0.000 0.560 29 F N 1.609 121.330 119.950 -0.382 0.000 2.410 29 F HA 0.713 5.118 4.527 -0.204 0.000 0.349 29 F C 1.211 176.974 175.800 -0.061 0.000 1.117 29 F CA -0.285 57.642 58.000 -0.122 0.000 1.104 29 F CB 1.540 40.523 39.000 -0.029 0.000 1.122 29 F HN 0.344 nan 8.300 nan 0.000 0.483 30 R N 5.208 125.808 120.500 0.166 0.000 2.673 30 R HA 0.854 5.071 4.340 -0.205 0.000 0.281 30 R C -0.707 175.673 176.300 0.132 0.000 0.991 30 R CA -0.886 55.281 56.100 0.111 0.000 0.896 30 R CB 2.695 33.024 30.300 0.049 0.000 1.201 30 R HN 0.899 nan 8.270 nan 0.000 0.457 31 M N -1.402 118.266 119.600 0.113 0.000 3.410 31 M HA 0.253 4.610 4.480 -0.205 0.000 0.333 31 M C -1.607 174.748 176.300 0.092 0.000 1.142 31 M CA -1.260 54.105 55.300 0.109 0.000 0.901 31 M CB 0.460 33.150 32.600 0.150 0.000 1.998 31 M HN 0.022 nan 8.290 nan 0.000 0.556 32 K N 1.419 121.870 120.400 0.086 0.000 2.466 32 K HA 0.244 4.441 4.320 -0.205 0.000 0.278 32 K C 1.100 177.746 176.600 0.076 0.000 1.048 32 K CA 0.888 57.219 56.287 0.072 0.000 1.088 32 K CB 0.957 33.496 32.500 0.065 0.000 0.884 32 K HN 0.787 nan 8.250 nan 0.000 0.478 33 A N 3.788 126.646 122.820 0.063 0.000 1.997 33 A HA -0.228 3.969 4.320 -0.205 0.000 0.221 33 A C 1.521 179.139 177.584 0.056 0.000 1.172 33 A CA 2.169 54.240 52.037 0.056 0.000 0.645 33 A CB -0.340 18.689 19.000 0.048 0.000 0.813 33 A HN 0.853 nan 8.150 nan 0.000 0.454 34 D N -1.277 119.157 120.400 0.057 0.000 2.378 34 D HA -0.098 4.419 4.640 -0.205 0.000 0.222 34 D C 0.676 177.021 176.300 0.074 0.000 0.980 34 D CA 0.764 54.797 54.000 0.056 0.000 0.907 34 D CB -0.107 40.721 40.800 0.047 0.000 0.899 34 D HN 0.251 nan 8.370 nan 0.000 0.527 35 K N 0.006 120.464 120.400 0.097 0.000 2.537 35 K HA 0.175 4.372 4.320 -0.205 0.000 0.206 35 K C 0.548 177.235 176.600 0.146 0.000 1.041 35 K CA -0.292 56.086 56.287 0.152 0.000 1.090 35 K CB 0.880 33.495 32.500 0.191 0.000 0.833 35 K HN 0.108 nan 8.250 nan 0.000 0.493 36 L N -0.052 121.207 121.223 0.061 0.000 2.920 36 L HA 0.136 4.353 4.340 -0.205 0.000 0.257 36 L C 1.454 178.284 176.870 -0.067 0.000 1.150 36 L CA 0.702 55.525 54.840 -0.028 0.000 0.959 36 L CB 0.441 42.501 42.059 0.002 0.000 1.321 36 L HN 0.076 nan 8.230 nan 0.000 0.555 37 D N -1.065 119.339 120.400 0.006 0.000 2.106 37 D HA -0.340 4.177 4.640 -0.205 0.000 0.191 37 D C 2.079 178.387 176.300 0.013 0.000 0.997 37 D CA 1.894 55.916 54.000 0.036 0.000 0.834 37 D CB -0.028 40.840 40.800 0.113 0.000 0.956 37 D HN 0.346 nan 8.370 nan 0.000 0.448 38 Y N 0.465 120.717 120.300 -0.080 0.000 2.145 38 Y HA -0.153 4.274 4.550 -0.205 0.000 0.286 38 Y C 2.089 177.877 175.900 -0.186 0.000 1.145 38 Y CA 1.293 59.343 58.100 -0.083 0.000 1.148 38 Y CB -0.604 37.802 38.460 -0.090 0.000 0.981 38 Y HN -0.055 nan 8.280 nan 0.000 0.507 39 V N -0.671 118.931 119.914 -0.520 0.000 2.287 39 V HA -0.353 3.644 4.120 -0.205 0.000 0.248 39 V C 2.476 178.219 176.094 -0.585 0.000 1.053 39 V CA 2.531 64.334 62.300 -0.828 0.000 1.027 39 V CB -1.267 29.902 31.823 -1.090 0.000 0.646 39 V HN 0.526 nan 8.190 nan 0.000 0.447 40 T N -0.805 113.533 114.554 -0.360 0.000 2.915 40 T HA -0.173 4.054 4.350 -0.205 0.000 0.269 40 T C 1.619 176.137 174.700 -0.304 0.000 1.071 40 T CA 1.497 63.451 62.100 -0.243 0.000 1.132 40 T CB -0.338 68.437 68.868 -0.155 0.000 0.878 40 T HN 0.491 nan 8.240 nan 0.000 0.479 41 F N 2.385 122.026 119.950 -0.516 0.000 2.102 41 F HA -0.108 4.296 4.527 -0.205 0.000 0.298 41 F C 2.577 178.079 175.800 -0.496 0.000 1.105 41 F CA 2.164 59.803 58.000 -0.602 0.000 1.239 41 F CB -1.042 37.510 39.000 -0.746 0.000 0.991 41 F HN 0.270 nan 8.300 nan 0.000 0.474 42 T N -2.095 112.046 114.554 -0.689 0.000 2.915 42 T HA -0.107 4.120 4.350 -0.205 0.000 0.269 42 T C 2.007 176.477 174.700 -0.383 0.000 1.071 42 T CA 1.351 63.071 62.100 -0.634 0.000 1.132 42 T CB -1.237 67.299 68.868 -0.553 0.000 0.878 42 T HN 0.146 nan 8.240 nan 0.000 0.479 43 V N 1.868 121.618 119.914 -0.274 0.000 2.515 43 V HA 0.028 4.025 4.120 -0.205 0.000 0.250 43 V C 3.063 179.085 176.094 -0.119 0.000 1.058 43 V CA 1.620 63.876 62.300 -0.073 0.000 1.064 43 V CB -1.434 30.420 31.823 0.051 0.000 0.675 43 V HN 0.681 nan 8.190 nan 0.000 0.461 44 G N 0.095 108.699 108.800 -0.327 0.000 2.418 44 G HA2 -0.213 3.624 3.960 -0.205 0.000 0.217 44 G HA3 -0.213 3.624 3.960 -0.205 0.000 0.217 44 G C 1.554 176.419 174.900 -0.058 0.000 1.158 44 G CA 1.004 45.890 45.100 -0.356 0.000 0.771 44 G HN 0.495 nan 8.290 nan 0.000 0.545 45 I N 0.015 120.423 120.570 -0.271 0.000 2.202 45 I HA -0.103 3.944 4.170 -0.205 0.000 0.242 45 I C 2.534 178.625 176.117 -0.043 0.000 1.091 45 I CA 0.607 61.795 61.300 -0.186 0.000 1.368 45 I CB -0.185 37.625 38.000 -0.317 0.000 1.058 45 I HN 0.112 nan 8.210 nan 0.000 0.410 46 I N 1.159 121.714 120.570 -0.026 0.000 2.361 46 I HA -0.234 3.813 4.170 -0.205 0.000 0.251 46 I C 2.516 178.713 176.117 0.134 0.000 1.133 46 I CA 1.427 62.777 61.300 0.083 0.000 1.413 46 I CB -0.385 37.669 38.000 0.090 0.000 1.073 46 I HN 0.138 nan 8.210 nan 0.000 0.424 47 A N -1.149 121.739 122.820 0.112 0.000 1.898 47 A HA -0.217 3.980 4.320 -0.205 0.000 0.216 47 A C 2.510 180.114 177.584 0.034 0.000 1.181 47 A CA 1.977 54.072 52.037 0.097 0.000 0.620 47 A CB -1.165 17.972 19.000 0.228 0.000 0.819 47 A HN 0.462 nan 8.150 nan 0.000 0.442 48 S N -0.441 115.291 115.700 0.053 0.000 2.368 48 S HA -0.078 4.269 4.470 -0.205 0.000 0.224 48 S C 1.946 176.563 174.600 0.028 0.000 1.029 48 S CA 1.361 59.559 58.200 -0.004 0.000 0.988 48 S CB -0.498 62.712 63.200 0.016 0.000 0.838 48 S HN 0.481 nan 8.310 nan 0.000 0.462 49 L N 0.838 122.108 121.223 0.079 0.000 2.083 49 L HA -0.054 4.163 4.340 -0.205 0.000 0.209 49 L C 2.856 179.843 176.870 0.195 0.000 1.083 49 L CA 1.430 56.357 54.840 0.145 0.000 0.752 49 L CB -0.487 41.672 42.059 0.166 0.000 0.899 49 L HN 0.279 nan 8.230 nan 0.000 0.433 50 R N 0.136 120.691 120.500 0.092 0.000 2.075 50 R HA -0.144 4.074 4.340 -0.205 0.000 0.232 50 R C 2.538 178.754 176.300 -0.139 0.000 1.126 50 R CA 1.922 57.865 56.100 -0.261 0.000 0.963 50 R CB -0.786 29.286 30.300 -0.380 0.000 0.858 50 R HN 0.216 nan 8.270 nan 0.000 0.435 51 S N 0.024 115.675 115.700 -0.081 0.000 2.356 51 S HA -0.146 4.201 4.470 -0.205 0.000 0.223 51 S C 1.709 176.290 174.600 -0.032 0.000 1.032 51 S CA 1.569 59.723 58.200 -0.077 0.000 1.005 51 S CB -0.159 62.989 63.200 -0.087 0.000 0.867 51 S HN 0.449 nan 8.310 nan 0.000 0.449 52 K N -0.618 119.790 120.400 0.013 0.000 2.057 52 K HA -0.136 4.061 4.320 -0.205 0.000 0.207 52 K C 2.045 178.689 176.600 0.073 0.000 1.049 52 K CA 1.682 57.990 56.287 0.037 0.000 0.931 52 K CB -0.481 32.055 32.500 0.059 0.000 0.714 52 K HN 0.541 nan 8.250 nan 0.000 0.440 53 Y N 1.549 121.841 120.300 -0.012 0.000 2.165 53 Y HA -0.148 4.279 4.550 -0.205 0.000 0.286 53 Y C 1.271 177.139 175.900 -0.053 0.000 1.155 53 Y CA 1.342 59.449 58.100 0.012 0.000 1.164 53 Y CB -0.041 38.456 38.460 0.062 0.000 0.978 53 Y HN -0.059 nan 8.280 nan 0.000 0.513 54 L N 1.718 122.902 121.223 -0.064 0.000 2.805 54 L HA 0.034 4.251 4.340 -0.205 0.000 0.237 54 L C 0.181 176.977 176.870 -0.123 0.000 1.252 54 L CA 0.152 54.902 54.840 -0.150 0.000 1.064 54 L CB -0.479 41.504 42.059 -0.126 0.000 1.361 54 L HN 0.265 nan 8.230 nan 0.000 0.474 55 Q N -0.187 119.549 119.800 -0.108 0.000 2.494 55 Q HA -0.252 3.965 4.340 -0.205 0.000 0.266 55 Q C 1.148 177.110 176.000 -0.063 0.000 1.053 55 Q CA 0.989 56.743 55.803 -0.081 0.000 1.029 55 Q CB -2.150 26.534 28.738 -0.089 0.000 1.423 55 Q HN 0.841 nan 8.270 nan 0.000 0.516 56 G N -0.913 107.852 108.800 -0.058 0.000 2.175 56 G HA2 -0.314 3.523 3.960 -0.205 0.000 0.244 56 G HA3 -0.314 3.523 3.960 -0.205 0.000 0.244 56 G C 0.153 175.012 174.900 -0.068 0.000 0.982 56 G CA 0.301 45.367 45.100 -0.057 0.000 0.641 56 G HN 0.306 nan 8.290 nan 0.000 0.527 57 K N 1.085 121.438 120.400 -0.079 0.000 2.414 57 K HA 0.361 4.558 4.320 -0.205 0.000 0.272 57 K C 0.572 177.116 176.600 -0.093 0.000 0.993 57 K CA 0.454 56.690 56.287 -0.086 0.000 0.964 57 K CB 0.312 32.754 32.500 -0.097 0.000 0.925 57 K HN 0.129 nan 8.250 nan 0.000 0.487 58 T N 2.108 116.607 114.554 -0.091 0.000 2.834 58 T HA 0.146 4.373 4.350 -0.205 0.000 0.298 58 T C -0.172 174.463 174.700 -0.109 0.000 0.966 58 T CA -0.437 61.606 62.100 -0.095 0.000 1.141 58 T CB 0.494 69.317 68.868 -0.076 0.000 0.905 58 T HN 0.135 nan 8.240 nan 0.000 0.535 59 V N 2.922 122.766 119.914 -0.117 0.000 2.555 59 V HA 0.744 4.742 4.120 -0.205 0.000 0.302 59 V C 0.726 176.768 176.094 -0.088 0.000 1.038 59 V CA -0.768 61.464 62.300 -0.114 0.000 0.887 59 V CB 1.986 33.738 31.823 -0.118 0.000 0.991 59 V HN 1.016 nan 8.190 nan 0.000 0.434 60 G N 2.549 111.303 108.800 -0.078 0.000 2.471 60 G HA2 0.682 4.519 3.960 -0.205 0.000 0.332 60 G HA3 0.682 4.519 3.960 -0.205 0.000 0.332 60 G C -1.369 173.545 174.900 0.022 0.000 1.176 60 G CA -0.570 44.509 45.100 -0.035 0.000 0.949 60 G HN 0.579 nan 8.290 nan 0.000 0.488 61 V N 1.107 121.080 119.914 0.099 0.000 2.686 61 V HA 0.569 4.566 4.120 -0.205 0.000 0.306 61 V C -0.670 175.487 176.094 0.105 0.000 1.065 61 V CA -0.638 61.739 62.300 0.128 0.000 0.894 61 V CB 1.835 33.792 31.823 0.223 0.000 1.004 61 V HN 0.811 nan 8.190 nan 0.000 0.424 62 M N 6.238 125.887 119.600 0.081 0.000 2.253 62 M HA 0.636 4.994 4.480 -0.205 0.000 0.314 62 M C -1.405 174.942 176.300 0.079 0.000 1.019 62 M CA -0.391 54.961 55.300 0.088 0.000 0.932 62 M CB 1.439 34.092 32.600 0.088 0.000 1.606 62 M HN 0.407 nan 8.290 nan 0.000 0.430 63 I N 4.330 124.945 120.570 0.075 0.000 2.291 63 I HA 0.542 4.589 4.170 -0.205 0.000 0.290 63 I C 0.006 176.162 176.117 0.065 0.000 1.050 63 I CA 0.087 61.422 61.300 0.059 0.000 1.245 63 I CB -0.144 37.882 38.000 0.044 0.000 1.405 63 I HN 0.826 nan 8.210 nan 0.000 0.478 64 T N 3.816 118.405 114.554 0.059 0.000 2.774 64 T HA 0.557 4.784 4.350 -0.205 0.000 0.325 64 T C -0.554 174.174 174.700 0.047 0.000 1.753 64 T CA 0.082 62.217 62.100 0.057 0.000 1.024 64 T CB 1.291 70.194 68.868 0.059 0.000 1.628 64 T HN 0.518 nan 8.240 nan 0.000 0.497 65 A N 1.756 124.604 122.820 0.046 0.000 2.545 65 A HA 0.753 4.950 4.320 -0.205 0.000 0.263 65 A C 0.822 178.424 177.584 0.031 0.000 1.202 65 A CA 1.091 53.151 52.037 0.039 0.000 0.959 65 A CB -0.548 18.479 19.000 0.046 0.000 1.124 65 A HN 1.961 nan 8.150 nan 0.000 0.543 69 P HA 0.185 nan 4.420 nan 0.000 0.271 69 P C -1.995 175.343 177.300 0.064 0.000 1.218 69 P CA -0.793 62.347 63.100 0.066 0.000 0.780 69 P CB 0.630 32.366 31.700 0.061 0.000 0.901 70 P HA -0.196 nan 4.420 nan 0.000 0.218 70 P C 1.161 178.492 177.300 0.052 0.000 1.146 70 P CA 1.543 64.679 63.100 0.060 0.000 0.813 70 P CB -0.009 31.724 31.700 0.056 0.000 0.778 71 E N -0.251 119.979 120.200 0.049 0.000 2.418 71 E HA -0.054 4.173 4.350 -0.205 0.000 0.197 71 E C 0.099 176.728 176.600 0.049 0.000 1.026 71 E CA 0.625 57.052 56.400 0.044 0.000 0.862 71 E CB -0.468 29.256 29.700 0.041 0.000 0.799 71 E HN 0.262 nan 8.360 nan 0.000 0.518 72 D N 0.462 120.893 120.400 0.052 0.000 2.385 72 D HA 0.403 4.921 4.640 -0.205 0.000 0.254 72 D C -0.208 176.126 176.300 0.056 0.000 1.053 72 D CA -0.480 53.554 54.000 0.056 0.000 0.992 72 D CB 1.258 42.091 40.800 0.055 0.000 1.145 72 D HN -0.069 nan 8.370 nan 0.000 0.523 73 N N -1.608 117.127 118.700 0.059 0.000 3.308 73 N HA 0.623 5.240 4.740 -0.205 0.000 0.276 73 N C -1.170 174.376 175.510 0.061 0.000 1.533 73 N CA -0.453 52.631 53.050 0.057 0.000 0.878 73 N CB 1.935 40.454 38.487 0.052 0.000 1.566 73 N HN 0.530 nan 8.380 nan 0.000 0.546 74 G N -0.919 107.915 108.800 0.058 0.000 2.548 74 G HA2 0.558 4.395 3.960 -0.205 0.000 0.301 74 G HA3 0.558 4.395 3.960 -0.205 0.000 0.301 74 G C -1.972 172.967 174.900 0.065 0.000 1.349 74 G CA -0.154 44.986 45.100 0.067 0.000 0.792 74 G HN 0.661 nan 8.290 nan 0.000 0.481 75 V N -0.318 119.645 119.914 0.081 0.000 2.817 75 V HA 0.807 4.804 4.120 -0.205 0.000 0.303 75 V C -1.463 174.686 176.094 0.092 0.000 1.151 75 V CA -0.797 61.559 62.300 0.093 0.000 0.929 75 V CB 1.837 33.725 31.823 0.108 0.000 1.030 75 V HN 0.861 nan 8.190 nan 0.000 0.427 76 K N 4.597 125.056 120.400 0.098 0.000 2.426 76 K HA 0.787 4.984 4.320 -0.205 0.000 0.251 76 K C -1.472 175.234 176.600 0.177 0.000 0.941 76 K CA -0.805 55.558 56.287 0.126 0.000 0.808 76 K CB 2.739 35.276 32.500 0.062 0.000 1.265 76 K HN 0.487 nan 8.250 nan 0.000 0.432 77 V N 2.074 122.142 119.914 0.256 0.000 2.532 77 V HA 0.358 4.355 4.120 -0.205 0.000 0.295 77 V C -0.500 175.609 176.094 0.024 0.000 1.041 77 V CA -0.825 61.546 62.300 0.119 0.000 0.926 77 V CB 1.728 33.600 31.823 0.081 0.000 0.992 77 V HN 0.447 nan 8.190 nan 0.000 0.457 78 V N 3.390 123.260 119.914 -0.073 0.000 2.409 78 V HA 0.378 4.375 4.120 -0.205 0.000 0.291 78 V C -0.202 175.804 176.094 -0.146 0.000 1.020 78 V CA -0.746 61.452 62.300 -0.170 0.000 0.848 78 V CB 1.632 33.221 31.823 -0.392 0.000 0.990 78 V HN 0.829 nan 8.190 nan 0.000 0.430 79 D N 5.674 125.994 120.400 -0.133 0.000 2.360 79 D HA 0.197 4.714 4.640 -0.205 0.000 0.242 79 D C -1.368 174.846 176.300 -0.144 0.000 1.184 79 D CA -1.595 52.318 54.000 -0.146 0.000 0.930 79 D CB 1.359 42.073 40.800 -0.144 0.000 1.161 79 D HN 0.227 nan 8.370 nan 0.000 0.447 80 P HA -0.169 nan 4.420 nan 0.000 0.218 80 P C 1.118 178.332 177.300 -0.143 0.000 1.154 80 P CA 0.955 63.974 63.100 -0.135 0.000 0.872 80 P CB 0.223 31.849 31.700 -0.124 0.000 0.790 81 L N -2.709 118.432 121.223 -0.138 0.000 2.552 81 L HA 0.214 4.431 4.340 -0.205 0.000 0.227 81 L C 1.740 178.508 176.870 -0.169 0.000 1.146 81 L CA 1.559 56.306 54.840 -0.156 0.000 0.858 81 L CB -1.417 40.566 42.059 -0.127 0.000 0.969 81 L HN 0.177 nan 8.230 nan 0.000 0.451 82 G N -1.557 107.164 108.800 -0.131 0.000 2.159 82 G HA2 -0.249 3.588 3.960 -0.205 0.000 0.227 82 G HA3 -0.249 3.588 3.960 -0.205 0.000 0.227 82 G C 0.450 175.393 174.900 0.071 0.000 0.986 82 G CA 0.383 45.448 45.100 -0.058 0.000 0.651 82 G HN 0.514 nan 8.290 nan 0.000 0.523 83 S N 0.063 115.747 115.700 -0.027 0.000 2.713 83 S HA 0.777 5.124 4.470 -0.205 0.000 0.283 83 S C 0.876 175.476 174.600 0.000 0.000 1.161 83 S CA -0.087 58.102 58.200 -0.020 0.000 0.999 83 S CB 1.295 64.428 63.200 -0.113 0.000 1.039 83 S HN 1.318 nan 8.310 nan 0.000 0.548 84 M N 0.748 120.364 119.600 0.026 0.000 2.240 84 M HA 0.336 4.693 4.480 -0.205 0.000 0.317 84 M C -0.067 176.228 176.300 -0.007 0.000 1.087 84 M CA -0.676 54.649 55.300 0.042 0.000 1.176 84 M CB -0.242 32.393 32.600 0.058 0.000 1.439 84 M HN 0.627 nan 8.290 nan 0.000 0.452 85 L N 1.908 123.138 121.223 0.012 0.000 2.559 85 L HA 0.026 4.243 4.340 -0.205 0.000 0.282 85 L C 0.362 177.207 176.870 -0.041 0.000 1.232 85 L CA 0.821 55.634 54.840 -0.046 0.000 0.885 85 L CB 0.043 42.065 42.059 -0.061 0.000 1.131 85 L HN 0.893 nan 8.230 nan 0.000 0.498 86 E N 2.876 123.028 120.200 -0.080 0.000 2.529 86 E HA -0.092 4.135 4.350 -0.205 0.000 0.259 86 E C 0.888 177.495 176.600 0.013 0.000 0.966 86 E CA 0.545 56.923 56.400 -0.037 0.000 0.937 86 E CB 0.750 30.419 29.700 -0.050 0.000 0.923 86 E HN 0.887 nan 8.360 nan 0.000 0.468 87 S N 2.709 118.407 115.700 -0.003 0.000 2.380 87 S HA -0.271 4.077 4.470 -0.205 0.000 0.229 87 S C 1.881 176.458 174.600 -0.039 0.000 1.043 87 S CA 1.698 59.889 58.200 -0.015 0.000 1.038 87 S CB -0.346 62.837 63.200 -0.028 0.000 0.872 87 S HN 0.772 nan 8.310 nan 0.000 0.456 88 S N -0.344 115.348 115.700 -0.012 0.000 2.442 88 S HA -0.112 4.235 4.470 -0.205 0.000 0.236 88 S C 1.207 175.621 174.600 -0.310 0.000 1.007 88 S CA 0.810 58.949 58.200 -0.103 0.000 0.965 88 S CB -0.583 62.627 63.200 0.017 0.000 0.773 88 S HN 0.674 nan 8.310 nan 0.000 0.504 89 W N 2.267 123.357 121.300 -0.350 0.000 3.139 89 W HA 0.386 4.923 4.660 -0.205 0.000 0.260 89 W C 2.023 178.302 176.519 -0.400 0.000 1.312 89 W CA -0.617 56.515 57.345 -0.355 0.000 1.606 89 W CB -0.145 29.234 29.460 -0.136 0.000 1.118 89 W HN 0.439 nan 8.180 nan 0.000 0.675 90 E N 0.845 120.911 120.200 -0.224 0.000 2.077 90 E HA -0.248 3.979 4.350 -0.205 0.000 0.193 90 E C 1.976 178.449 176.600 -0.212 0.000 0.989 90 E CA 1.708 57.942 56.400 -0.276 0.000 0.800 90 E CB -0.291 29.383 29.700 -0.044 0.000 0.746 90 E HN 0.382 nan 8.360 nan 0.000 0.452 91 K N 0.520 120.753 120.400 -0.278 0.000 2.209 91 K HA -0.157 4.040 4.320 -0.205 0.000 0.204 91 K C 1.723 178.243 176.600 -0.133 0.000 1.048 91 K CA 1.343 57.504 56.287 -0.210 0.000 0.940 91 K CB -0.350 31.980 32.500 -0.283 0.000 0.729 91 K HN 0.263 nan 8.250 nan 0.000 0.451 92 Y N 1.158 121.332 120.300 -0.210 0.000 2.220 92 Y HA -0.086 4.341 4.550 -0.205 0.000 0.291 92 Y C 2.868 178.683 175.900 -0.141 0.000 1.129 92 Y CA 0.212 58.147 58.100 -0.275 0.000 1.161 92 Y CB -0.093 38.013 38.460 -0.590 0.000 0.997 92 Y HN 0.218 nan 8.280 nan 0.000 0.522 93 A N 0.066 122.906 122.820 0.032 0.000 1.902 93 A HA -0.179 4.018 4.320 -0.205 0.000 0.217 93 A C 2.193 179.962 177.584 0.309 0.000 1.181 93 A CA 2.165 54.266 52.037 0.105 0.000 0.623 93 A CB -1.198 17.738 19.000 -0.107 0.000 0.818 93 A HN 0.366 nan 8.150 nan 0.000 0.443 94 T N 0.355 115.074 114.554 0.274 0.000 2.759 94 T HA -0.134 4.093 4.350 -0.205 0.000 0.269 94 T C 1.476 176.334 174.700 0.263 0.000 1.042 94 T CA 1.537 63.861 62.100 0.373 0.000 1.140 94 T CB -0.417 68.589 68.868 0.229 0.000 0.864 94 T HN 0.462 nan 8.240 nan 0.000 0.455 95 D N 1.139 121.638 120.400 0.165 0.000 2.117 95 D HA -0.023 4.494 4.640 -0.205 0.000 0.197 95 D C 2.162 178.533 176.300 0.119 0.000 0.987 95 D CA 0.814 54.889 54.000 0.125 0.000 0.829 95 D CB -0.332 40.521 40.800 0.088 0.000 0.961 95 D HN 0.331 nan 8.370 nan 0.000 0.460 96 L N 0.627 121.906 121.223 0.094 0.000 2.056 96 L HA -0.107 4.110 4.340 -0.205 0.000 0.207 96 L C 2.553 179.461 176.870 0.064 0.000 1.078 96 L CA 1.052 55.920 54.840 0.048 0.000 0.749 96 L CB -0.474 41.567 42.059 -0.031 0.000 0.901 96 L HN -0.031 nan 8.230 nan 0.000 0.433 97 A N 0.186 123.036 122.820 0.050 0.000 2.019 97 A HA -0.204 3.993 4.320 -0.205 0.000 0.219 97 A C 1.849 179.605 177.584 0.287 0.000 1.164 97 A CA 1.917 53.928 52.037 -0.043 0.000 0.644 97 A CB -0.701 18.134 19.000 -0.276 0.000 0.805 97 A HN 0.559 nan 8.150 nan 0.000 0.449 98 N N -0.682 118.197 118.700 0.299 0.000 2.353 98 N HA 0.326 4.944 4.740 -0.205 0.000 0.185 98 N C 0.586 176.227 175.510 0.219 0.000 1.098 98 N CA 0.080 53.309 53.050 0.300 0.000 0.872 98 N CB 0.123 38.753 38.487 0.238 0.000 0.970 98 N HN 0.493 nan 8.380 nan 0.000 0.467 99 A N 0.435 123.386 122.820 0.220 0.000 2.327 99 A HA 0.444 4.642 4.320 -0.205 0.000 0.255 99 A C 0.093 177.773 177.584 0.161 0.000 1.099 99 A CA -0.037 52.102 52.037 0.169 0.000 0.801 99 A CB 0.475 19.571 19.000 0.160 0.000 1.062 99 A HN 0.078 nan 8.150 nan 0.000 0.496 100 S N 1.609 117.365 115.700 0.093 0.000 2.456 100 S HA 0.446 4.793 4.470 -0.205 0.000 0.316 100 S C -1.768 172.856 174.600 0.041 0.000 1.089 100 S CA -0.961 57.249 58.200 0.017 0.000 1.101 100 S CB 1.543 64.744 63.200 0.003 0.000 0.995 100 S HN 0.648 nan 8.310 nan 0.000 0.468 101 P HA -0.037 nan 4.420 nan 0.000 0.218 101 P C -0.001 177.325 177.300 0.044 0.000 1.149 101 P CA 0.750 63.899 63.100 0.082 0.000 0.817 101 P CB 0.259 31.986 31.700 0.045 0.000 0.785 102 S N -0.288 115.411 115.700 -0.002 0.000 2.570 102 S HA 0.521 4.869 4.470 -0.205 0.000 0.286 102 S C -2.343 172.255 174.600 -0.004 0.000 1.099 102 S CA -1.018 57.183 58.200 0.001 0.000 0.913 102 S CB 1.575 64.767 63.200 -0.013 0.000 1.085 102 S HN 0.064 nan 8.310 nan 0.000 0.480 111 K N 0.644 121.054 120.400 0.016 0.000 2.505 111 K HA 0.256 4.453 4.320 -0.205 0.000 0.192 111 K C 1.249 177.861 176.600 0.021 0.000 1.025 111 K CA 1.193 57.489 56.287 0.016 0.000 1.086 111 K CB -0.531 31.976 32.500 0.012 0.000 0.840 111 K HN 0.367 nan 8.250 nan 0.000 0.514 112 N N 0.023 118.739 118.700 0.027 0.000 2.273 112 N HA 0.077 4.694 4.740 -0.205 0.000 0.231 112 N C -0.723 174.815 175.510 0.047 0.000 1.134 112 N CA -0.125 52.947 53.050 0.037 0.000 0.856 112 N CB 0.294 38.804 38.487 0.039 0.000 1.068 112 N HN 0.202 nan 8.380 nan 0.000 0.510 113 S N 0.610 116.335 115.700 0.042 0.000 2.565 113 S HA 0.070 4.417 4.470 -0.205 0.000 0.276 113 S C 1.336 175.978 174.600 0.070 0.000 1.326 113 S CA -0.580 57.652 58.200 0.053 0.000 1.045 113 S CB 1.119 64.345 63.200 0.043 0.000 0.918 113 S HN 0.331 nan 8.310 nan 0.000 0.505 114 L N 5.355 126.641 121.223 0.105 0.000 1.997 114 L HA -0.118 4.099 4.340 -0.205 0.000 0.216 114 L C 2.292 179.211 176.870 0.082 0.000 1.074 114 L CA 1.988 56.904 54.840 0.127 0.000 0.763 114 L CB -0.817 41.370 42.059 0.213 0.000 0.890 114 L HN 0.589 nan 8.230 nan 0.000 0.434 115 V N -0.438 119.524 119.914 0.080 0.000 2.490 115 V HA -0.224 3.773 4.120 -0.205 0.000 0.250 115 V C 2.484 178.598 176.094 0.033 0.000 1.061 115 V CA 1.988 64.323 62.300 0.057 0.000 1.064 115 V CB -0.461 31.399 31.823 0.061 0.000 0.670 115 V HN 0.595 nan 8.190 nan 0.000 0.461 116 E N -0.213 120.006 120.200 0.031 0.000 2.158 116 E HA -0.067 4.161 4.350 -0.205 0.000 0.191 116 E C 2.202 178.803 176.600 0.003 0.000 0.982 116 E CA 1.292 57.701 56.400 0.016 0.000 0.823 116 E CB -0.320 29.391 29.700 0.018 0.000 0.766 116 E HN 0.570 nan 8.360 nan 0.000 0.468 117 V N 1.434 121.354 119.914 0.009 0.000 2.548 117 V HA -0.175 3.822 4.120 -0.205 0.000 0.249 117 V C 2.340 178.408 176.094 -0.043 0.000 1.055 117 V CA 1.085 63.379 62.300 -0.010 0.000 1.065 117 V CB -0.390 31.442 31.823 0.014 0.000 0.681 117 V HN 0.174 nan 8.190 nan 0.000 0.462 118 I N -0.228 120.324 120.570 -0.029 0.000 2.202 118 I HA -0.214 3.833 4.170 -0.205 0.000 0.242 118 I C 2.527 178.612 176.117 -0.053 0.000 1.091 118 I CA 1.543 62.814 61.300 -0.049 0.000 1.368 118 I CB -0.391 37.596 38.000 -0.023 0.000 1.058 118 I HN 0.238 nan 8.210 nan 0.000 0.410 119 K N 0.742 121.124 120.400 -0.030 0.000 2.147 119 K HA -0.152 4.045 4.320 -0.205 0.000 0.205 119 K C 1.751 178.323 176.600 -0.047 0.000 1.049 119 K CA 1.515 57.786 56.287 -0.027 0.000 0.936 119 K CB -0.348 32.146 32.500 -0.010 0.000 0.722 119 K HN 0.457 nan 8.250 nan 0.000 0.446 120 N N 0.763 119.428 118.700 -0.058 0.000 2.142 120 N HA -0.103 4.514 4.740 -0.205 0.000 0.186 120 N C 1.847 177.277 175.510 -0.133 0.000 1.023 120 N CA 0.690 53.695 53.050 -0.076 0.000 0.852 120 N CB -0.044 38.403 38.487 -0.066 0.000 0.998 120 N HN 0.064 nan 8.380 nan 0.000 0.424 121 L N 0.649 121.762 121.223 -0.185 0.000 2.056 121 L HA -0.125 4.092 4.340 -0.205 0.000 0.207 121 L C 2.287 179.017 176.870 -0.233 0.000 1.078 121 L CA 0.797 55.445 54.840 -0.320 0.000 0.749 121 L CB -0.458 41.365 42.059 -0.393 0.000 0.901 121 L HN 0.048 nan 8.230 nan 0.000 0.433 122 V N -0.930 118.906 119.914 -0.129 0.000 2.343 122 V HA -0.305 3.692 4.120 -0.205 0.000 0.247 122 V C 2.702 178.774 176.094 -0.037 0.000 1.051 122 V CA 2.086 64.353 62.300 -0.056 0.000 1.036 122 V CB -0.256 31.552 31.823 -0.025 0.000 0.654 122 V HN 0.457 nan 8.190 nan 0.000 0.451 123 S N -0.315 115.356 115.700 -0.049 0.000 2.345 123 S HA -0.193 4.154 4.470 -0.205 0.000 0.219 123 S C 1.720 176.298 174.600 -0.036 0.000 1.031 123 S CA 1.780 59.962 58.200 -0.031 0.000 0.984 123 S CB -0.380 62.803 63.200 -0.030 0.000 0.874 123 S HN 0.650 nan 8.310 nan 0.000 0.451 124 D N 1.313 121.668 120.400 -0.075 0.000 2.104 124 D HA -0.042 4.475 4.640 -0.205 0.000 0.194 124 D C 1.572 177.836 176.300 -0.060 0.000 0.994 124 D CA 1.135 55.087 54.000 -0.081 0.000 0.830 124 D CB -0.246 40.471 40.800 -0.139 0.000 0.959 124 D HN 0.385 nan 8.370 nan 0.000 0.452 125 L N 0.035 121.201 121.223 -0.095 0.000 2.591 125 L HA 0.092 4.309 4.340 -0.205 0.000 0.228 125 L C -0.010 176.974 176.870 0.189 0.000 1.133 125 L CA -0.090 54.764 54.840 0.023 0.000 0.880 125 L CB -0.109 41.848 42.059 -0.170 0.000 1.033 125 L HN -0.092 nan 8.230 nan 0.000 0.450 126 K N 0.955 121.410 120.400 0.091 0.000 3.257 126 K HA -0.166 4.031 4.320 -0.205 0.000 0.270 126 K C -0.321 176.353 176.600 0.123 0.000 0.984 126 K CA 0.809 57.149 56.287 0.087 0.000 0.739 126 K CB -2.182 30.364 32.500 0.076 0.000 1.351 126 K HN 0.349 nan 8.250 nan 0.000 0.463 127 I N 1.013 121.660 120.570 0.129 0.000 2.371 127 I HA 0.034 4.081 4.170 -0.205 0.000 0.290 127 I C 0.851 177.014 176.117 0.077 0.000 1.028 127 I CA -0.456 60.936 61.300 0.152 0.000 1.345 127 I CB 0.759 38.857 38.000 0.163 0.000 1.407 127 I HN 0.006 nan 8.210 nan 0.000 0.501 128 D N 7.198 127.634 120.400 0.060 0.000 2.411 128 D HA 0.162 4.679 4.640 -0.205 0.000 0.225 128 D C 0.970 177.287 176.300 0.030 0.000 1.156 128 D CA -0.114 53.905 54.000 0.032 0.000 0.874 128 D CB 0.933 41.742 40.800 0.015 0.000 1.034 128 D HN 0.441 nan 8.370 nan 0.000 0.502 129 L N 2.537 123.777 121.223 0.028 0.000 2.353 129 L HA -0.168 4.049 4.340 -0.205 0.000 0.220 129 L C 2.212 179.093 176.870 0.019 0.000 1.133 129 L CA 0.992 55.848 54.840 0.026 0.000 0.798 129 L CB -0.408 41.666 42.059 0.025 0.000 0.922 129 L HN 0.378 nan 8.230 nan 0.000 0.445 130 S N -0.690 115.018 115.700 0.014 0.000 2.489 130 S HA 0.043 4.391 4.470 -0.205 0.000 0.228 130 S C 0.906 175.508 174.600 0.004 0.000 0.995 130 S CA -0.119 58.087 58.200 0.010 0.000 0.934 130 S CB -0.383 62.821 63.200 0.007 0.000 0.771 130 S HN 0.253 nan 8.310 nan 0.000 0.522 131 I N 3.344 123.915 120.570 0.003 0.000 2.452 131 I HA 0.244 4.291 4.170 -0.205 0.000 0.287 131 I C -2.509 173.604 176.117 -0.007 0.000 1.079 131 I CA -2.442 58.855 61.300 -0.006 0.000 1.387 131 I CB 0.822 38.817 38.000 -0.009 0.000 1.404 131 I HN -0.002 nan 8.210 nan 0.000 0.522 132 P HA 0.040 nan 4.420 nan 0.000 0.267 132 P C -0.648 176.636 177.300 -0.028 0.000 1.209 132 P CA -0.048 63.042 63.100 -0.016 0.000 0.763 132 P CB 0.656 32.344 31.700 -0.020 0.000 0.816 133 A N 4.205 127.006 122.820 -0.030 0.000 2.340 133 A HA 0.407 4.604 4.320 -0.205 0.000 0.268 133 A C 0.014 177.550 177.584 -0.080 0.000 1.100 133 A CA -0.274 51.731 52.037 -0.053 0.000 0.803 133 A CB 0.189 19.158 19.000 -0.052 0.000 1.043 133 A HN 0.494 nan 8.150 nan 0.000 0.488 134 N N 0.788 119.426 118.700 -0.103 0.000 2.461 134 N HA 0.499 5.116 4.740 -0.205 0.000 0.284 134 N C -1.126 174.284 175.510 -0.167 0.000 1.049 134 N CA -0.168 52.812 53.050 -0.117 0.000 0.889 134 N CB 2.032 40.468 38.487 -0.084 0.000 1.365 134 N HN 0.649 nan 8.380 nan 0.000 0.499 135 V N -0.753 119.012 119.914 -0.248 0.000 3.040 135 V HA 0.869 4.867 4.120 -0.205 0.000 0.312 135 V C -0.115 175.840 176.094 -0.231 0.000 1.115 135 V CA -0.908 61.184 62.300 -0.346 0.000 0.998 135 V CB 1.714 33.056 31.823 -0.801 0.000 1.042 135 V HN 0.282 nan 8.190 nan 0.000 0.433 136 V N 0.908 120.771 119.914 -0.085 0.000 3.007 136 V HA 0.864 4.862 4.120 -0.205 0.000 0.311 136 V C -0.731 175.501 176.094 0.231 0.000 1.120 136 V CA -0.637 61.743 62.300 0.133 0.000 0.980 136 V CB 1.709 33.659 31.823 0.213 0.000 1.033 136 V HN 1.267 nan 8.190 nan 0.000 0.429 137 I N 1.939 122.709 120.570 0.334 0.000 2.894 137 I HA 0.947 4.994 4.170 -0.205 0.000 0.302 137 I C -0.475 175.779 176.117 0.229 0.000 1.188 137 I CA -0.473 61.007 61.300 0.299 0.000 1.014 137 I CB 2.165 40.385 38.000 0.366 0.000 1.242 137 I HN 1.297 nan 8.210 nan 0.000 0.430 138 A N 5.611 128.531 122.820 0.167 0.000 2.602 138 A HA 0.940 5.137 4.320 -0.205 0.000 0.290 138 A C -1.531 176.127 177.584 0.123 0.000 1.114 138 A CA -0.752 51.362 52.037 0.128 0.000 0.683 138 A CB 1.984 21.106 19.000 0.204 0.000 1.281 138 A HN 0.819 nan 8.150 nan 0.000 0.416 139 R N -0.124 120.448 120.500 0.121 0.000 2.764 139 R HA 0.658 4.875 4.340 -0.205 0.000 0.270 139 R C -1.416 174.954 176.300 0.116 0.000 1.014 139 R CA -0.554 55.608 56.100 0.104 0.000 0.904 139 R CB 1.135 31.482 30.300 0.077 0.000 1.236 139 R HN 0.711 nan 8.270 nan 0.000 0.466 140 D N 0.331 120.791 120.400 0.100 0.000 2.507 140 D HA 0.067 4.584 4.640 -0.205 0.000 0.280 140 D C 0.652 177.018 176.300 0.110 0.000 1.219 140 D CA -0.348 53.712 54.000 0.099 0.000 1.085 140 D CB 0.439 41.289 40.800 0.084 0.000 1.134 140 D HN 0.567 nan 8.370 nan 0.000 0.583 141 S N -2.153 113.623 115.700 0.126 0.000 2.631 141 S HA 0.083 4.431 4.470 -0.205 0.000 0.217 141 S C 0.739 175.421 174.600 0.137 0.000 0.958 141 S CA -0.522 57.781 58.200 0.171 0.000 0.920 141 S CB -0.484 62.871 63.200 0.258 0.000 0.776 141 S HN 0.344 nan 8.310 nan 0.000 0.517 142 R N 1.841 122.403 120.500 0.104 0.000 2.756 142 R HA 0.087 4.304 4.340 -0.205 0.000 0.264 142 R C 1.569 177.912 176.300 0.072 0.000 1.026 142 R CA 0.174 56.323 56.100 0.082 0.000 1.121 142 R CB 0.289 30.631 30.300 0.070 0.000 0.999 142 R HN 0.351 nan 8.270 nan 0.000 0.449 143 E N 1.222 121.456 120.200 0.057 0.000 2.160 143 E HA -0.195 4.032 4.350 -0.205 0.000 0.195 143 E C 1.045 177.671 176.600 0.043 0.000 0.991 143 E CA 1.932 58.359 56.400 0.045 0.000 0.810 143 E CB 0.174 29.894 29.700 0.033 0.000 0.742 143 E HN 0.676 nan 8.360 nan 0.000 0.466 144 S N -0.885 114.842 115.700 0.044 0.000 2.558 144 S HA 0.096 4.443 4.470 -0.205 0.000 0.217 144 S C 1.962 176.586 174.600 0.041 0.000 0.975 144 S CA 0.382 58.606 58.200 0.040 0.000 0.912 144 S CB 0.393 63.617 63.200 0.039 0.000 0.776 144 S HN 0.027 nan 8.310 nan 0.000 0.526 145 S N 3.587 119.317 115.700 0.049 0.000 2.359 145 S HA 0.011 4.358 4.470 -0.205 0.000 0.224 145 S C -0.715 173.910 174.600 0.041 0.000 1.035 145 S CA 1.519 59.748 58.200 0.049 0.000 1.018 145 S CB -1.321 61.918 63.200 0.065 0.000 0.876 145 S HN 0.473 nan 8.310 nan 0.000 0.448 146 P HA -0.067 nan 4.420 nan 0.000 0.215 146 P C 1.440 178.757 177.300 0.029 0.000 1.157 146 P CA 1.535 64.659 63.100 0.040 0.000 0.868 146 P CB -0.100 31.627 31.700 0.044 0.000 0.788 147 A N -0.834 122.004 122.820 0.029 0.000 1.898 147 A HA -0.127 4.070 4.320 -0.205 0.000 0.216 147 A C 2.202 179.798 177.584 0.021 0.000 1.181 147 A CA 1.293 53.348 52.037 0.029 0.000 0.620 147 A CB -1.605 17.415 19.000 0.032 0.000 0.819 147 A HN 0.098 nan 8.150 nan 0.000 0.442 148 L N -0.586 120.644 121.223 0.011 0.000 2.141 148 L HA -0.134 4.083 4.340 -0.205 0.000 0.209 148 L C 2.888 179.726 176.870 -0.053 0.000 1.094 148 L CA 1.366 56.197 54.840 -0.014 0.000 0.763 148 L CB -0.398 41.658 42.059 -0.005 0.000 0.908 148 L HN 0.523 nan 8.230 nan 0.000 0.437 149 S N -0.032 115.647 115.700 -0.035 0.000 2.368 149 S HA -0.187 4.160 4.470 -0.205 0.000 0.224 149 S C 2.076 176.609 174.600 -0.110 0.000 1.029 149 S CA 1.201 59.363 58.200 -0.063 0.000 0.988 149 S CB -0.076 63.118 63.200 -0.009 0.000 0.838 149 S HN 0.279 nan 8.310 nan 0.000 0.462 150 M N 0.856 120.424 119.600 -0.054 0.000 2.159 150 M HA -0.067 4.290 4.480 -0.205 0.000 0.263 150 M C 2.441 178.698 176.300 -0.072 0.000 1.063 150 M CA 1.490 56.762 55.300 -0.047 0.000 1.110 150 M CB -0.506 32.105 32.600 0.018 0.000 1.374 150 M HN 0.525 nan 8.290 nan 0.000 0.411 151 A N -0.264 122.526 122.820 -0.049 0.000 1.933 151 A HA -0.139 4.059 4.320 -0.205 0.000 0.218 151 A C 2.139 179.560 177.584 -0.272 0.000 1.175 151 A CA 2.140 54.114 52.037 -0.105 0.000 0.628 151 A CB -1.061 17.886 19.000 -0.087 0.000 0.814 151 A HN 0.455 nan 8.150 nan 0.000 0.444 152 T N 0.312 114.662 114.554 -0.340 0.000 2.777 152 T HA -0.059 4.168 4.350 -0.205 0.000 0.266 152 T C 1.760 175.893 174.700 -0.945 0.000 1.040 152 T CA 1.420 63.169 62.100 -0.584 0.000 1.141 152 T CB -0.382 68.161 68.868 -0.541 0.000 0.868 152 T HN 0.426 nan 8.240 nan 0.000 0.444 153 I N 1.302 121.412 120.570 -0.767 0.000 2.361 153 I HA -0.163 3.884 4.170 -0.205 0.000 0.251 153 I C 2.183 177.948 176.117 -0.587 0.000 1.133 153 I CA 1.044 61.872 61.300 -0.786 0.000 1.413 153 I CB -0.340 37.340 38.000 -0.533 0.000 1.073 153 I HN 0.125 nan 8.210 nan 0.000 0.424 154 D N 0.933 121.083 120.400 -0.417 0.000 2.144 154 D HA -0.123 4.394 4.640 -0.205 0.000 0.199 154 D C 2.199 178.225 176.300 -0.457 0.000 0.984 154 D CA 1.477 55.195 54.000 -0.470 0.000 0.834 154 D CB -0.416 40.410 40.800 0.042 0.000 0.955 154 D HN 0.383 nan 8.370 nan 0.000 0.465 155 G N -0.132 108.402 108.800 -0.443 0.000 2.418 155 G HA2 -0.223 3.614 3.960 -0.205 0.000 0.217 155 G HA3 -0.223 3.614 3.960 -0.205 0.000 0.217 155 G C 1.646 176.319 174.900 -0.378 0.000 1.158 155 G CA 0.138 44.794 45.100 -0.740 0.000 0.771 155 G HN 0.271 nan 8.290 nan 0.000 0.545 156 F N 0.797 120.519 119.950 -0.380 0.000 2.065 156 F HA -0.194 4.210 4.527 -0.205 0.000 0.298 156 F C 3.151 178.812 175.800 -0.232 0.000 1.112 156 F CA 1.303 59.136 58.000 -0.278 0.000 1.212 156 F CB -0.158 38.650 39.000 -0.321 0.000 0.975 156 F HN 0.169 nan 8.300 nan 0.000 0.476 157 Q N -0.379 119.355 119.800 -0.111 0.000 2.436 157 Q HA -0.095 4.122 4.340 -0.205 0.000 0.209 157 Q C 1.866 177.840 176.000 -0.042 0.000 0.965 157 Q CA 0.840 56.580 55.803 -0.105 0.000 0.910 157 Q CB -0.125 28.482 28.738 -0.218 0.000 0.980 157 Q HN 0.259 nan 8.270 nan 0.000 0.491 158 S N -0.077 115.557 115.700 -0.109 0.000 2.562 158 S HA 0.034 4.381 4.470 -0.205 0.000 0.221 158 S C 0.464 175.103 174.600 0.065 0.000 0.975 158 S CA 0.106 58.356 58.200 0.084 0.000 0.918 158 S CB 0.408 63.643 63.200 0.059 0.000 0.772 158 S HN 0.024 nan 8.310 nan 0.000 0.531 159 V N 3.500 123.429 119.914 0.026 0.000 2.370 159 V HA 0.328 4.325 4.120 -0.205 0.000 0.283 159 V C -2.526 173.598 176.094 0.049 0.000 1.023 159 V CA -2.457 59.861 62.300 0.030 0.000 0.857 159 V CB 1.214 33.043 31.823 0.010 0.000 0.985 159 V HN 0.011 nan 8.190 nan 0.000 0.443 160 P HA 0.007 nan 4.420 nan 0.000 0.264 160 P C 0.037 177.361 177.300 0.041 0.000 1.179 160 P CA 0.393 63.524 63.100 0.053 0.000 0.763 160 P CB 0.124 31.851 31.700 0.044 0.000 0.806 161 N N -0.465 118.260 118.700 0.043 0.000 2.671 161 N HA -0.136 4.481 4.740 -0.205 0.000 0.261 161 N C -0.882 174.640 175.510 0.021 0.000 1.053 161 N CA 1.111 54.179 53.050 0.030 0.000 0.732 161 N CB -1.782 36.716 38.487 0.019 0.000 0.887 161 N HN 0.363 nan 8.380 nan 0.000 0.546 162 T N 0.867 115.441 114.554 0.034 0.000 2.841 162 T HA 0.361 4.588 4.350 -0.205 0.000 0.285 162 T C 0.288 175.013 174.700 0.042 0.000 0.991 162 T CA -0.677 61.433 62.100 0.017 0.000 0.966 162 T CB 2.505 71.386 68.868 0.021 0.000 0.962 162 T HN 0.217 nan 8.240 nan 0.000 0.438 163 K N 3.324 123.719 120.400 -0.008 0.000 2.244 163 K HA 0.561 4.758 4.320 -0.205 0.000 0.260 163 K C -1.283 175.289 176.600 -0.046 0.000 0.951 163 K CA -0.761 55.513 56.287 -0.022 0.000 0.826 163 K CB 0.890 33.353 32.500 -0.062 0.000 1.108 163 K HN 0.707 nan 8.250 nan 0.000 0.433 164 Y N 0.722 120.934 120.300 -0.147 0.000 2.570 164 Y HA 0.575 5.002 4.550 -0.205 0.000 0.345 164 Y C -1.204 174.633 175.900 -0.104 0.000 1.014 164 Y CA -1.158 56.819 58.100 -0.206 0.000 1.063 164 Y CB 1.596 39.925 38.460 -0.219 0.000 1.272 164 Y HN 0.509 nan 8.280 nan 0.000 0.477 165 Q N 1.582 121.341 119.800 -0.067 0.000 2.375 165 Q HA 0.398 4.615 4.340 -0.205 0.000 0.271 165 Q C -2.281 173.727 176.000 0.014 0.000 1.074 165 Q CA -0.550 55.146 55.803 -0.179 0.000 0.808 165 Q CB 2.070 30.724 28.738 -0.139 0.000 1.327 165 Q HN 0.770 nan 8.270 nan 0.000 0.441 166 D N 2.892 123.202 120.400 -0.150 0.000 2.471 166 D HA 0.247 4.764 4.640 -0.205 0.000 0.245 166 D C -0.732 175.378 176.300 -0.318 0.000 1.116 166 D CA -0.356 53.625 54.000 -0.031 0.000 0.853 166 D CB 0.428 41.295 40.800 0.112 0.000 1.123 166 D HN 0.573 nan 8.370 nan 0.000 0.540 167 F N 2.361 122.167 119.950 -0.240 0.000 2.797 167 F HA 0.292 4.697 4.527 -0.203 0.000 0.302 167 F C 2.030 177.512 175.800 -0.529 0.000 1.130 167 F CA 0.502 58.169 58.000 -0.556 0.000 1.387 167 F CB -0.054 38.251 39.000 -1.158 0.000 1.107 167 F HN 0.624 nan 8.300 nan 0.000 0.577 168 G N 0.974 109.692 108.800 -0.138 0.000 2.582 168 G HA2 -0.354 3.483 3.960 -0.205 0.000 0.288 168 G HA3 -0.354 3.483 3.960 -0.205 0.000 0.288 168 G C 0.016 174.908 174.900 -0.014 0.000 1.247 168 G CA -0.359 44.709 45.100 -0.054 0.000 0.972 168 G HN 0.151 nan 8.290 nan 0.000 0.557 169 L N 0.576 121.832 121.223 0.054 0.000 2.615 169 L HA 0.480 4.697 4.340 -0.205 0.000 0.271 169 L C 0.162 177.187 176.870 0.258 0.000 1.183 169 L CA 0.405 55.320 54.840 0.125 0.000 0.933 169 L CB -0.360 41.767 42.059 0.113 0.000 1.199 169 L HN 0.435 nan 8.230 nan 0.000 0.487 170 F N 0.747 120.705 119.950 0.012 0.000 2.668 170 F HA 0.262 4.668 4.527 -0.202 0.000 0.309 170 F C 0.388 176.153 175.800 -0.059 0.000 1.117 170 F CA -1.137 56.841 58.000 -0.037 0.000 0.951 170 F CB 2.273 41.257 39.000 -0.026 0.000 1.323 170 F HN 0.413 nan 8.300 nan 0.000 0.451 171 T N -1.480 113.009 114.554 -0.108 0.000 2.849 171 T HA 0.171 4.398 4.350 -0.205 0.000 0.284 171 T C 0.831 175.464 174.700 -0.113 0.000 1.004 171 T CA -0.341 61.684 62.100 -0.126 0.000 1.021 171 T CB 1.570 70.304 68.868 -0.224 0.000 1.013 171 T HN 0.596 nan 8.240 nan 0.000 0.527 172 T N 2.357 116.881 114.554 -0.050 0.000 2.746 172 T HA -0.003 4.224 4.350 -0.205 0.000 0.267 172 T C -0.872 173.841 174.700 0.022 0.000 1.039 172 T CA 1.478 63.598 62.100 0.034 0.000 1.142 172 T CB -1.315 67.576 68.868 0.039 0.000 0.866 172 T HN 0.568 nan 8.240 nan 0.000 0.444 173 P HA -0.018 nan 4.420 nan 0.000 0.218 173 P C 1.366 178.504 177.300 -0.270 0.000 1.149 173 P CA 0.954 63.965 63.100 -0.148 0.000 0.817 173 P CB -0.005 31.609 31.700 -0.143 0.000 0.785 174 E N -0.631 119.188 120.200 -0.634 0.000 2.110 174 E HA -0.145 4.082 4.350 -0.205 0.000 0.193 174 E C 1.862 178.122 176.600 -0.567 0.000 0.988 174 E CA 0.653 56.374 56.400 -1.131 0.000 0.804 174 E CB -0.648 27.808 29.700 -2.073 0.000 0.745 174 E HN 0.143 nan 8.360 nan 0.000 0.458 175 L N 1.129 122.247 121.223 -0.174 0.000 2.046 175 L HA -0.188 4.029 4.340 -0.205 0.000 0.208 175 L C 2.036 178.899 176.870 -0.013 0.000 1.077 175 L CA 1.944 56.831 54.840 0.079 0.000 0.747 175 L CB -0.749 41.400 42.059 0.150 0.000 0.896 175 L HN 0.316 nan 8.230 nan 0.000 0.432 176 H N -1.913 117.120 119.070 -0.062 0.000 2.423 176 H HA -0.218 4.217 4.556 -0.202 0.000 0.297 176 H C 2.029 177.332 175.328 -0.041 0.000 1.075 176 H CA 1.861 57.881 56.048 -0.047 0.000 1.342 176 H CB 0.007 29.752 29.762 -0.028 0.000 1.395 176 H HN 0.429 nan 8.280 nan 0.000 0.530 177 Y N 2.021 122.310 120.300 -0.019 0.000 2.163 177 Y HA -0.226 4.201 4.550 -0.205 0.000 0.288 177 Y C 2.610 178.492 175.900 -0.030 0.000 1.136 177 Y CA 1.612 59.723 58.100 0.017 0.000 1.147 177 Y CB -0.365 38.083 38.460 -0.020 0.000 0.987 177 Y HN 0.004 nan 8.280 nan 0.000 0.509 178 V N -2.992 116.844 119.914 -0.130 0.000 2.515 178 V HA -0.176 3.821 4.120 -0.205 0.000 0.250 178 V C 1.962 177.916 176.094 -0.234 0.000 1.058 178 V CA 2.226 64.363 62.300 -0.272 0.000 1.064 178 V CB -1.497 30.003 31.823 -0.538 0.000 0.675 178 V HN 0.438 nan 8.190 nan 0.000 0.461 179 T N 0.579 115.021 114.554 -0.185 0.000 2.674 179 T HA -0.195 4.032 4.350 -0.205 0.000 0.265 179 T C 1.993 176.590 174.700 -0.173 0.000 1.039 179 T CA 2.336 64.343 62.100 -0.155 0.000 1.150 179 T CB -0.350 68.421 68.868 -0.161 0.000 0.864 179 T HN 0.588 nan 8.240 nan 0.000 0.427 180 R N 0.824 121.200 120.500 -0.206 0.000 2.073 180 R HA -0.136 4.081 4.340 -0.205 0.000 0.234 180 R C 2.637 178.801 176.300 -0.226 0.000 1.134 180 R CA 2.089 58.038 56.100 -0.251 0.000 0.952 180 R CB -0.625 29.448 30.300 -0.379 0.000 0.850 180 R HN 0.549 nan 8.270 nan 0.000 0.433 181 T N -0.989 113.402 114.554 -0.272 0.000 2.915 181 T HA -0.054 4.173 4.350 -0.205 0.000 0.269 181 T C 1.943 176.567 174.700 -0.128 0.000 1.071 181 T CA 0.921 62.896 62.100 -0.208 0.000 1.132 181 T CB -0.220 68.406 68.868 -0.404 0.000 0.878 181 T HN 0.218 nan 8.240 nan 0.000 0.479 182 L N 0.749 121.899 121.223 -0.122 0.000 2.376 182 L HA 0.075 4.292 4.340 -0.205 0.000 0.219 182 L C 2.338 179.170 176.870 -0.064 0.000 1.133 182 L CA 0.766 55.568 54.840 -0.063 0.000 0.816 182 L CB -0.355 41.680 42.059 -0.040 0.000 0.933 182 L HN 0.308 nan 8.230 nan 0.000 0.449 183 N N -1.253 117.396 118.700 -0.087 0.000 2.348 183 N HA -0.014 4.603 4.740 -0.205 0.000 0.183 183 N C -0.078 175.390 175.510 -0.071 0.000 1.094 183 N CA 0.436 53.438 53.050 -0.081 0.000 0.885 183 N CB 0.614 39.042 38.487 -0.099 0.000 1.065 183 N HN 0.122 nan 8.380 nan 0.000 0.472 184 D N 0.944 121.301 120.400 -0.071 0.000 2.405 184 D HA 0.204 4.721 4.640 -0.205 0.000 0.264 184 D C -1.883 174.417 176.300 -0.001 0.000 1.240 184 D CA -1.862 52.114 54.000 -0.041 0.000 0.893 184 D CB 1.449 42.212 40.800 -0.063 0.000 1.198 184 D HN -0.082 nan 8.370 nan 0.000 0.514 185 P HA -0.116 nan 4.420 nan 0.000 0.219 185 P C 0.470 177.779 177.300 0.015 0.000 1.146 185 P CA 0.791 63.892 63.100 0.001 0.000 0.808 185 P CB 0.509 32.206 31.700 -0.005 0.000 0.779 186 D N -1.175 119.237 120.400 0.020 0.000 2.312 186 D HA -0.092 4.425 4.640 -0.205 0.000 0.211 186 D C 1.486 177.804 176.300 0.030 0.000 0.964 186 D CA 0.551 54.555 54.000 0.006 0.000 0.877 186 D CB -0.677 40.118 40.800 -0.007 0.000 0.924 186 D HN 0.201 nan 8.370 nan 0.000 0.515 187 F N 0.891 120.792 119.950 -0.082 0.000 2.615 187 F HA 0.238 4.640 4.527 -0.207 0.000 0.297 187 F C 1.087 176.868 175.800 -0.032 0.000 1.124 187 F CA 0.846 58.802 58.000 -0.074 0.000 1.451 187 F CB 0.518 39.458 39.000 -0.099 0.000 1.103 187 F HN -0.051 nan 8.300 nan 0.000 0.569 188 G N 0.413 109.194 108.800 -0.032 0.000 2.352 188 G HA2 0.079 3.916 3.960 -0.205 0.000 0.302 188 G HA3 0.079 3.916 3.960 -0.205 0.000 0.302 188 G C -1.625 173.303 174.900 0.047 0.000 1.370 188 G CA -1.115 43.984 45.100 -0.002 0.000 0.918 188 G HN 0.108 nan 8.290 nan 0.000 0.610 189 K N 1.475 121.953 120.400 0.131 0.000 2.339 189 K HA 0.397 4.595 4.320 -0.205 0.000 0.286 189 K C -1.611 175.098 176.600 0.182 0.000 1.050 189 K CA -1.756 54.606 56.287 0.125 0.000 0.956 189 K CB 1.036 33.613 32.500 0.128 0.000 0.990 189 K HN 0.187 nan 8.250 nan 0.000 0.475 190 P HA -0.030 nan 4.420 nan 0.000 0.277 190 P C -0.788 176.655 177.300 0.238 0.000 1.617 190 P CA 0.123 63.281 63.100 0.096 0.000 0.829 190 P CB -0.321 31.403 31.700 0.040 0.000 1.774 191 T N -4.876 109.861 114.554 0.306 0.000 2.907 191 T HA 0.290 4.517 4.350 -0.205 0.000 0.290 191 T C 1.018 175.895 174.700 0.294 0.000 1.066 191 T CA -0.737 61.559 62.100 0.327 0.000 1.012 191 T CB 2.228 71.240 68.868 0.240 0.000 1.184 191 T HN -0.075 nan 8.240 nan 0.000 0.522 192 E N 0.076 120.445 120.200 0.281 0.000 2.106 192 E HA -0.181 4.046 4.350 -0.205 0.000 0.192 192 E C 1.471 178.009 176.600 -0.104 0.000 0.984 192 E CA 1.554 57.993 56.400 0.065 0.000 0.806 192 E CB -0.176 29.641 29.700 0.195 0.000 0.750 192 E HN 0.812 nan 8.360 nan 0.000 0.458 193 D N -0.611 119.872 120.400 0.138 0.000 2.178 193 D HA -0.108 4.409 4.640 -0.205 0.000 0.201 193 D C 1.876 178.258 176.300 0.136 0.000 0.980 193 D CA 1.535 55.690 54.000 0.257 0.000 0.842 193 D CB -0.435 40.544 40.800 0.299 0.000 0.948 193 D HN 0.264 nan 8.370 nan 0.000 0.472 194 G N -0.925 107.946 108.800 0.118 0.000 2.402 194 G HA2 -0.308 3.529 3.960 -0.205 0.000 0.216 194 G HA3 -0.308 3.529 3.960 -0.205 0.000 0.216 194 G C 1.529 176.378 174.900 -0.085 0.000 1.162 194 G CA 0.931 46.097 45.100 0.111 0.000 0.777 194 G HN 0.419 nan 8.290 nan 0.000 0.539 195 Y N 0.600 120.608 120.300 -0.488 0.000 2.097 195 Y HA -0.187 4.240 4.550 -0.205 0.000 0.282 195 Y C 2.608 178.144 175.900 -0.607 0.000 1.152 195 Y CA 1.678 59.156 58.100 -1.038 0.000 1.136 195 Y CB -0.509 37.240 38.460 -1.184 0.000 0.975 195 Y HN 0.335 nan 8.280 nan 0.000 0.498 196 Y N -0.593 119.391 120.300 -0.526 0.000 2.145 196 Y HA -0.275 4.151 4.550 -0.207 0.000 0.286 196 Y C 2.795 178.234 175.900 -0.768 0.000 1.145 196 Y CA 0.946 58.557 58.100 -0.815 0.000 1.148 196 Y CB -0.480 37.309 38.460 -1.119 0.000 0.981 196 Y HN 0.072 nan 8.280 nan 0.000 0.507 197 S N 0.015 115.543 115.700 -0.287 0.000 2.383 197 S HA -0.220 4.127 4.470 -0.205 0.000 0.229 197 S C 1.895 176.420 174.600 -0.125 0.000 1.030 197 S CA 1.412 59.566 58.200 -0.076 0.000 1.002 197 S CB -0.263 62.990 63.200 0.088 0.000 0.829 197 S HN 0.339 nan 8.310 nan 0.000 0.467 198 K N 0.925 121.197 120.400 -0.213 0.000 2.097 198 K HA 0.008 4.205 4.320 -0.205 0.000 0.205 198 K C 1.960 178.412 176.600 -0.247 0.000 1.050 198 K CA 0.893 57.051 56.287 -0.215 0.000 0.938 198 K CB -0.169 32.172 32.500 -0.265 0.000 0.718 198 K HN 0.287 nan 8.250 nan 0.000 0.442 199 L N 0.266 121.268 121.223 -0.368 0.000 2.027 199 L HA -0.118 4.099 4.340 -0.205 0.000 0.206 199 L C 2.634 179.399 176.870 -0.174 0.000 1.074 199 L CA 1.228 55.873 54.840 -0.325 0.000 0.745 199 L CB -0.534 41.237 42.059 -0.481 0.000 0.898 199 L HN 0.241 nan 8.230 nan 0.000 0.433 200 A N 0.209 122.916 122.820 -0.188 0.000 1.877 200 A HA -0.258 3.939 4.320 -0.205 0.000 0.216 200 A C 2.298 179.913 177.584 0.051 0.000 1.186 200 A CA 2.088 54.087 52.037 -0.064 0.000 0.620 200 A CB -0.431 18.562 19.000 -0.011 0.000 0.822 200 A HN 0.239 nan 8.150 nan 0.000 0.443 201 K N 0.999 121.414 120.400 0.025 0.000 2.057 201 K HA -0.125 4.072 4.320 -0.205 0.000 0.207 201 K C 2.239 178.873 176.600 0.057 0.000 1.049 201 K CA 2.259 58.576 56.287 0.050 0.000 0.931 201 K CB -0.536 31.981 32.500 0.028 0.000 0.714 201 K HN 0.553 nan 8.250 nan 0.000 0.440 202 S N -0.483 115.232 115.700 0.026 0.000 2.383 202 S HA -0.128 4.219 4.470 -0.205 0.000 0.227 202 S C 2.084 176.727 174.600 0.071 0.000 1.026 202 S CA 0.890 59.105 58.200 0.026 0.000 0.981 202 S CB -0.835 62.346 63.200 -0.031 0.000 0.818 202 S HN 0.373 nan 8.310 nan 0.000 0.472 203 F N 2.468 122.390 119.950 -0.047 0.000 2.146 203 F HA -0.041 4.360 4.527 -0.210 0.000 0.298 203 F C 2.652 178.475 175.800 0.039 0.000 1.096 203 F CA 1.690 59.677 58.000 -0.022 0.000 1.275 203 F CB -0.391 38.563 39.000 -0.078 0.000 1.008 203 F HN 0.184 nan 8.300 nan 0.000 0.480 204 Q N -0.112 119.839 119.800 0.251 0.000 2.119 204 Q HA -0.181 4.036 4.340 -0.205 0.000 0.201 204 Q C 2.087 178.161 176.000 0.123 0.000 0.972 204 Q CA 1.408 57.328 55.803 0.195 0.000 0.847 204 Q CB -0.235 28.605 28.738 0.170 0.000 0.903 204 Q HN 0.393 nan 8.270 nan 0.000 0.433 205 E N 0.665 120.913 120.200 0.081 0.000 2.085 205 E HA -0.165 4.062 4.350 -0.205 0.000 0.194 205 E C 1.954 178.579 176.600 0.042 0.000 0.994 205 E CA 1.021 57.457 56.400 0.059 0.000 0.801 205 E CB -0.071 29.656 29.700 0.045 0.000 0.743 205 E HN 0.451 nan 8.360 nan 0.000 0.453 206 I N -0.264 120.310 120.570 0.006 0.000 2.333 206 I HA -0.234 3.813 4.170 -0.205 0.000 0.246 206 I C 2.434 178.554 176.117 0.004 0.000 1.106 206 I CA 0.647 61.947 61.300 0.000 0.000 1.411 206 I CB -0.364 37.608 38.000 -0.047 0.000 1.082 206 I HN 0.024 nan 8.210 nan 0.000 0.420 207 Y N 2.268 122.423 120.300 -0.241 0.000 2.151 207 Y HA -0.342 4.083 4.550 -0.209 0.000 0.284 207 Y C 2.697 178.577 175.900 -0.033 0.000 1.166 207 Y CA 2.252 60.212 58.100 -0.234 0.000 1.163 207 Y CB -0.429 37.834 38.460 -0.329 0.000 0.974 207 Y HN 0.264 nan 8.280 nan 0.000 0.511 208 T N -1.760 112.836 114.554 0.069 0.000 3.169 208 T HA 0.114 4.341 4.350 -0.205 0.000 0.250 208 T C 0.742 175.445 174.700 0.005 0.000 1.111 208 T CA -0.037 62.077 62.100 0.023 0.000 1.010 208 T CB -0.844 68.091 68.868 0.112 0.000 0.984 208 T HN 0.181 nan 8.240 nan 0.000 0.537 216 K N 1.578 122.074 120.400 0.159 0.000 2.355 216 K HA 0.279 4.476 4.320 -0.205 0.000 0.270 216 K C 0.072 176.745 176.600 0.121 0.000 1.003 216 K CA 0.247 56.609 56.287 0.125 0.000 0.957 216 K CB 1.003 33.527 32.500 0.041 0.000 0.939 216 K HN 0.002 nan 8.250 nan 0.000 0.482 217 I N 2.093 122.726 120.570 0.103 0.000 2.395 217 I HA 0.021 4.068 4.170 -0.205 0.000 0.289 217 I C 0.104 176.253 176.117 0.053 0.000 1.023 217 I CA -0.299 61.065 61.300 0.107 0.000 1.350 217 I CB 1.068 39.151 38.000 0.137 0.000 1.409 217 I HN 0.568 nan 8.210 nan 0.000 0.507 218 D N 6.054 126.479 120.400 0.041 0.000 2.181 218 D HA 0.693 5.211 4.640 -0.205 0.000 0.248 218 D C -1.163 175.136 176.300 -0.002 0.000 1.020 218 D CA -0.269 53.739 54.000 0.013 0.000 0.891 218 D CB 1.640 42.434 40.800 -0.011 0.000 1.187 218 D HN 0.306 nan 8.370 nan 0.000 0.443 219 I N 1.291 121.869 120.570 0.012 0.000 2.787 219 I HA 0.347 4.394 4.170 -0.205 0.000 0.294 219 I C -1.521 174.619 176.117 0.039 0.000 1.365 219 I CA -0.098 61.199 61.300 -0.005 0.000 1.029 219 I CB 2.318 40.324 38.000 0.010 0.000 1.313 219 I HN 0.336 nan 8.210 nan 0.000 0.431 220 T N 7.675 122.239 114.554 0.018 0.000 2.792 220 T HA 0.711 4.938 4.350 -0.205 0.000 0.280 220 T C -0.651 174.109 174.700 0.101 0.000 0.990 220 T CA -0.106 62.064 62.100 0.117 0.000 0.960 220 T CB 0.744 69.762 68.868 0.251 0.000 0.939 220 T HN 0.322 nan 8.240 nan 0.000 0.439 221 I N 3.108 123.702 120.570 0.040 0.000 2.378 221 I HA 0.313 4.361 4.170 -0.205 0.000 0.291 221 I C -0.114 175.945 176.117 -0.097 0.000 0.992 221 I CA -0.721 60.506 61.300 -0.122 0.000 1.154 221 I CB 1.600 39.406 38.000 -0.323 0.000 1.315 221 I HN 0.490 nan 8.210 nan 0.000 0.448 222 D N 5.665 126.018 120.400 -0.080 0.000 2.380 222 D HA 0.395 4.912 4.640 -0.205 0.000 0.230 222 D C 0.594 176.842 176.300 -0.086 0.000 1.154 222 D CA -0.391 53.605 54.000 -0.006 0.000 0.859 222 D CB 1.489 42.354 40.800 0.108 0.000 1.045 222 D HN 0.620 nan 8.370 nan 0.000 0.495 223 A N 3.748 126.533 122.820 -0.058 0.000 2.302 223 A HA 0.472 4.669 4.320 -0.205 0.000 0.219 223 A C 1.620 179.285 177.584 0.135 0.000 1.243 223 A CA 0.424 52.468 52.037 0.012 0.000 0.856 223 A CB -0.735 18.302 19.000 0.063 0.000 0.893 223 A HN 1.350 nan 8.150 nan 0.000 0.491 224 A N -0.278 122.608 122.820 0.111 0.000 2.790 224 A HA -0.273 3.924 4.320 -0.205 0.000 0.277 224 A C 0.776 178.437 177.584 0.128 0.000 1.435 224 A CA 0.960 53.069 52.037 0.119 0.000 0.877 224 A CB -2.421 16.668 19.000 0.147 0.000 1.007 224 A HN 1.149 nan 8.150 nan 0.000 0.613 225 N N -2.753 116.029 118.700 0.136 0.000 2.725 225 N HA -0.177 4.440 4.740 -0.205 0.000 0.249 225 N C 0.488 176.115 175.510 0.195 0.000 1.103 225 N CA 1.781 54.925 53.050 0.158 0.000 0.707 225 N CB -1.502 37.058 38.487 0.121 0.000 1.043 225 N HN 1.760 nan 8.380 nan 0.000 0.553 226 G N -1.057 107.858 108.800 0.191 0.000 2.820 226 G HA2 0.476 4.313 3.960 -0.205 0.000 0.291 226 G HA3 0.476 4.313 3.960 -0.205 0.000 0.291 226 G C 0.955 175.936 174.900 0.135 0.000 1.323 226 G CA 0.015 45.220 45.100 0.175 0.000 1.055 226 G HN 0.097 nan 8.290 nan 0.000 0.520 227 V N 0.646 120.602 119.914 0.071 0.000 2.720 227 V HA -0.026 3.971 4.120 -0.205 0.000 0.256 227 V C 2.510 178.590 176.094 -0.025 0.000 1.082 227 V CA 2.805 65.075 62.300 -0.051 0.000 1.101 227 V CB -0.686 31.136 31.823 -0.003 0.000 0.693 227 V HN 0.834 nan 8.190 nan 0.000 0.479 228 G N -0.796 108.059 108.800 0.093 0.000 2.448 228 G HA2 -0.198 3.639 3.960 -0.205 0.000 0.219 228 G HA3 -0.198 3.639 3.960 -0.205 0.000 0.219 228 G C 1.718 176.761 174.900 0.238 0.000 1.127 228 G CA 0.963 46.179 45.100 0.194 0.000 0.766 228 G HN 0.727 nan 8.290 nan 0.000 0.552 229 A N 1.936 124.851 122.820 0.158 0.000 1.851 229 A HA -0.023 4.174 4.320 -0.205 0.000 0.216 229 A C 1.013 178.647 177.584 0.082 0.000 1.195 229 A CA 2.033 54.150 52.037 0.134 0.000 0.622 229 A CB -1.206 17.898 19.000 0.174 0.000 0.831 229 A HN 0.415 nan 8.150 nan 0.000 0.444 230 P HA -0.138 nan 4.420 nan 0.000 0.221 230 P C 0.718 178.049 177.300 0.053 0.000 1.150 230 P CA 1.096 64.184 63.100 -0.020 0.000 0.800 230 P CB -0.050 31.507 31.700 -0.238 0.000 0.787 231 K N -0.281 120.163 120.400 0.073 0.000 2.062 231 K HA -0.041 4.156 4.320 -0.205 0.000 0.205 231 K C 2.137 178.788 176.600 0.086 0.000 1.051 231 K CA 0.600 56.987 56.287 0.167 0.000 0.941 231 K CB -1.304 31.299 32.500 0.172 0.000 0.719 231 K HN 0.167 nan 8.250 nan 0.000 0.440 232 I N 1.951 122.578 120.570 0.096 0.000 2.315 232 I HA -0.241 3.806 4.170 -0.205 0.000 0.248 232 I C 2.450 178.459 176.117 -0.181 0.000 1.117 232 I CA 1.392 62.691 61.300 -0.000 0.000 1.404 232 I CB -0.274 37.816 38.000 0.150 0.000 1.071 232 I HN 0.111 nan 8.210 nan 0.000 0.419 233 Q N 0.888 120.663 119.800 -0.041 0.000 2.020 233 Q HA -0.289 3.929 4.340 -0.205 0.000 0.202 233 Q C 2.178 178.160 176.000 -0.030 0.000 0.982 233 Q CA 2.397 58.221 55.803 0.036 0.000 0.838 233 Q CB -0.431 28.411 28.738 0.173 0.000 0.899 233 Q HN 0.563 nan 8.270 nan 0.000 0.423 234 E N -0.379 119.787 120.200 -0.056 0.000 2.051 234 E HA -0.174 4.053 4.350 -0.205 0.000 0.192 234 E C 1.797 178.235 176.600 -0.270 0.000 0.991 234 E CA 1.384 57.716 56.400 -0.113 0.000 0.799 234 E CB -0.638 29.005 29.700 -0.096 0.000 0.748 234 E HN 0.405 nan 8.360 nan 0.000 0.449 235 L N 0.175 121.085 121.223 -0.521 0.000 1.994 235 L HA -0.110 4.108 4.340 -0.205 0.000 0.208 235 L C 2.247 178.936 176.870 -0.302 0.000 1.071 235 L CA 1.814 56.312 54.840 -0.569 0.000 0.745 235 L CB -0.591 41.143 42.059 -0.541 0.000 0.892 235 L HN 0.297 nan 8.230 nan 0.000 0.431 236 L N -0.809 120.153 121.223 -0.435 0.000 2.056 236 L HA -0.152 4.065 4.340 -0.205 0.000 0.207 236 L C 2.599 179.357 176.870 -0.186 0.000 1.078 236 L CA 1.413 55.937 54.840 -0.526 0.000 0.749 236 L CB -0.667 40.624 42.059 -1.279 0.000 0.901 236 L HN 0.347 nan 8.230 nan 0.000 0.433 237 E N 0.786 120.974 120.200 -0.020 0.000 2.046 237 E HA -0.187 4.040 4.350 -0.205 0.000 0.190 237 E C 2.032 178.715 176.600 0.137 0.000 0.982 237 E CA 1.479 58.024 56.400 0.240 0.000 0.800 237 E CB 0.165 30.042 29.700 0.295 0.000 0.756 237 E HN 0.094 nan 8.360 nan 0.000 0.449 238 K N -1.191 119.232 120.400 0.037 0.000 2.186 238 K HA 0.041 4.238 4.320 -0.205 0.000 0.202 238 K C 1.545 178.016 176.600 -0.214 0.000 1.052 238 K CA 1.061 57.291 56.287 -0.096 0.000 0.965 238 K CB -0.141 32.255 32.500 -0.173 0.000 0.746 238 K HN 0.230 nan 8.250 nan 0.000 0.457 239 Y N -1.030 119.195 120.300 -0.124 0.000 2.535 239 Y HA 0.304 4.731 4.550 -0.204 0.000 0.266 239 Y C 0.873 176.709 175.900 -0.107 0.000 1.088 239 Y CA 0.190 58.223 58.100 -0.112 0.000 1.285 239 Y CB 0.514 38.881 38.460 -0.155 0.000 1.166 239 Y HN -0.199 nan 8.280 nan 0.000 0.525 240 L N -0.007 121.222 121.223 0.009 0.000 3.218 240 L HA 0.189 4.406 4.340 -0.205 0.000 0.279 240 L C 1.658 178.500 176.870 -0.047 0.000 1.287 240 L CA -0.017 54.769 54.840 -0.090 0.000 1.024 240 L CB -0.087 41.791 42.059 -0.301 0.000 1.409 240 L HN 0.292 nan 8.230 nan 0.000 0.580 241 H N 1.720 120.763 119.070 -0.044 0.000 2.422 241 H HA -0.120 4.314 4.556 -0.204 0.000 0.298 241 H C 1.483 176.802 175.328 -0.015 0.000 1.098 241 H CA 1.644 57.693 56.048 0.002 0.000 1.315 241 H CB 0.561 30.329 29.762 0.009 0.000 1.382 241 H HN 0.360 nan 8.280 nan 0.000 0.523 242 K N -0.076 120.412 120.400 0.148 0.000 2.228 242 K HA -0.072 4.126 4.320 -0.205 0.000 0.202 242 K C 1.720 178.298 176.600 -0.038 0.000 1.051 242 K CA 1.229 57.573 56.287 0.096 0.000 0.960 242 K CB 0.361 32.912 32.500 0.084 0.000 0.743 242 K HN 0.281 nan 8.250 nan 0.000 0.458 243 E N -0.101 119.996 120.200 -0.171 0.000 2.340 243 E HA 0.184 4.411 4.350 -0.205 0.000 0.198 243 E C 0.111 176.558 176.600 -0.255 0.000 0.961 243 E CA 0.371 56.520 56.400 -0.417 0.000 0.905 243 E CB 0.607 29.855 29.700 -0.752 0.000 0.884 243 E HN 0.113 nan 8.360 nan 0.000 0.491 244 I N 0.856 121.317 120.570 -0.180 0.000 2.545 244 I HA 0.289 4.336 4.170 -0.205 0.000 0.292 244 I C -0.674 175.426 176.117 -0.028 0.000 1.040 244 I CA -1.076 60.160 61.300 -0.107 0.000 1.068 244 I CB 2.163 40.051 38.000 -0.185 0.000 1.251 244 I HN -0.128 nan 8.210 nan 0.000 0.424 245 S N 5.948 121.656 115.700 0.013 0.000 2.454 245 S HA 0.837 5.184 4.470 -0.205 0.000 0.306 245 S C -0.717 173.949 174.600 0.110 0.000 1.100 245 S CA -0.574 57.628 58.200 0.002 0.000 1.087 245 S CB 1.213 64.386 63.200 -0.045 0.000 1.019 245 S HN 0.558 nan 8.310 nan 0.000 0.480 246 F N -0.623 119.265 119.950 -0.104 0.000 2.685 246 F HA 0.902 5.306 4.527 -0.205 0.000 0.315 246 F C -0.939 174.832 175.800 -0.049 0.000 1.126 246 F CA -0.739 57.216 58.000 -0.075 0.000 0.950 246 F CB 1.428 40.377 39.000 -0.084 0.000 1.360 246 F HN 0.716 nan 8.300 nan 0.000 0.469 247 T N -0.432 114.115 114.554 -0.011 0.000 2.956 247 T HA 0.716 4.943 4.350 -0.205 0.000 0.312 247 T C -1.864 172.917 174.700 0.136 0.000 1.151 247 T CA -0.766 61.286 62.100 -0.081 0.000 1.024 247 T CB 1.344 70.185 68.868 -0.046 0.000 1.140 247 T HN 0.781 nan 8.240 nan 0.000 0.473 248 V N 3.001 122.987 119.914 0.121 0.000 2.448 248 V HA 0.734 4.732 4.120 -0.205 0.000 0.295 248 V C 0.253 176.394 176.094 0.078 0.000 1.025 248 V CA -0.698 61.679 62.300 0.129 0.000 0.859 248 V CB 1.398 33.327 31.823 0.178 0.000 0.988 248 V HN 1.069 nan 8.190 nan 0.000 0.431 249 V N 2.103 122.054 119.914 0.061 0.000 2.815 249 V HA 0.691 4.689 4.120 -0.205 0.000 0.314 249 V C 0.096 176.222 176.094 0.053 0.000 1.064 249 V CA -1.006 61.326 62.300 0.053 0.000 0.952 249 V CB 1.765 33.616 31.823 0.048 0.000 1.020 249 V HN 0.873 nan 8.190 nan 0.000 0.439 250 N N 2.081 120.814 118.700 0.055 0.000 2.708 250 N HA -0.138 4.479 4.740 -0.205 0.000 0.255 250 N C 0.589 176.157 175.510 0.096 0.000 1.046 250 N CA 1.080 54.170 53.050 0.066 0.000 0.715 250 N CB -1.083 37.438 38.487 0.057 0.000 0.895 250 N HN 1.371 nan 8.380 nan 0.000 0.545 251 G N -0.671 108.196 108.800 0.112 0.000 3.651 251 G HA2 0.020 3.857 3.960 -0.205 0.000 0.279 251 G HA3 0.020 3.857 3.960 -0.205 0.000 0.279 251 G C 0.159 175.187 174.900 0.213 0.000 1.024 251 G CA -0.154 45.050 45.100 0.174 0.000 0.813 251 G HN 0.225 nan 8.290 nan 0.000 0.518 252 D N 1.228 121.705 120.400 0.128 0.000 2.688 252 D HA 0.049 4.566 4.640 -0.205 0.000 0.228 252 D C 1.503 177.838 176.300 0.058 0.000 1.116 252 D CA -0.963 53.065 54.000 0.048 0.000 1.023 252 D CB -0.324 40.481 40.800 0.008 0.000 1.100 252 D HN 0.556 nan 8.370 nan 0.000 0.487 253 Y N -0.005 120.331 120.300 0.060 0.000 2.497 253 Y HA 0.078 4.505 4.550 -0.204 0.000 0.292 253 Y C 1.436 177.368 175.900 0.053 0.000 1.137 253 Y CA 0.552 58.691 58.100 0.065 0.000 1.285 253 Y CB -0.125 38.386 38.460 0.084 0.000 0.991 253 Y HN -0.049 nan 8.280 nan 0.000 0.556 254 K N 0.650 120.765 120.400 -0.474 0.000 2.525 254 K HA -0.041 4.157 4.320 -0.205 0.000 0.192 254 K C 0.453 176.979 176.600 -0.125 0.000 1.029 254 K CA 0.445 56.536 56.287 -0.326 0.000 1.029 254 K CB 0.096 32.352 32.500 -0.407 0.000 0.814 254 K HN 0.399 nan 8.250 nan 0.000 0.503 255 Q N 1.177 120.930 119.800 -0.078 0.000 2.721 255 Q HA 0.128 4.345 4.340 -0.205 0.000 0.257 255 Q C -2.007 173.988 176.000 -0.008 0.000 1.070 255 Q CA -2.072 53.704 55.803 -0.045 0.000 0.910 255 Q CB 0.937 29.641 28.738 -0.057 0.000 1.163 255 Q HN -0.067 nan 8.270 nan 0.000 0.501 256 P HA -0.229 nan 4.420 nan 0.000 0.218 256 P C 0.324 177.639 177.300 0.026 0.000 1.146 256 P CA 1.570 64.694 63.100 0.040 0.000 0.820 256 P CB 0.136 31.862 31.700 0.044 0.000 0.778 257 N N -0.027 118.667 118.700 -0.010 0.000 2.453 257 N HA -0.098 4.520 4.740 -0.205 0.000 0.183 257 N C 1.645 177.119 175.510 -0.059 0.000 1.041 257 N CA 0.762 53.791 53.050 -0.035 0.000 0.900 257 N CB -1.344 37.099 38.487 -0.074 0.000 0.961 257 N HN 0.220 nan 8.380 nan 0.000 0.443 258 L N -0.143 121.056 121.223 -0.041 0.000 2.592 258 L HA 0.226 4.443 4.340 -0.205 0.000 0.227 258 L C 0.689 177.624 176.870 0.107 0.000 1.127 258 L CA -0.352 54.478 54.840 -0.017 0.000 0.884 258 L CB -0.100 41.941 42.059 -0.029 0.000 1.065 258 L HN 0.320 nan 8.230 nan 0.000 0.457 259 L N 2.341 123.624 121.223 0.099 0.000 2.559 259 L HA -0.075 4.143 4.340 -0.205 0.000 0.274 259 L C 0.489 177.440 176.870 0.134 0.000 1.205 259 L CA 0.930 55.840 54.840 0.117 0.000 0.907 259 L CB -0.100 42.021 42.059 0.103 0.000 1.153 259 L HN 0.481 nan 8.230 nan 0.000 0.490 260 N N 3.448 122.218 118.700 0.117 0.000 2.678 260 N HA -0.324 4.293 4.740 -0.205 0.000 0.249 260 N C -0.414 175.128 175.510 0.054 0.000 1.119 260 N CA 0.947 54.049 53.050 0.086 0.000 0.718 260 N CB -1.531 37.007 38.487 0.085 0.000 1.060 260 N HN 0.524 nan 8.380 nan 0.000 0.552 261 F N 1.808 121.716 119.950 -0.070 0.000 2.390 261 F HA 0.256 4.661 4.527 -0.204 0.000 0.361 261 F C 0.619 176.255 175.800 -0.273 0.000 1.124 261 F CA -0.520 57.406 58.000 -0.125 0.000 1.149 261 F CB 0.461 39.414 39.000 -0.079 0.000 1.160 261 F HN 0.007 nan 8.300 nan 0.000 0.501 262 D N 2.934 122.698 120.400 -1.060 0.000 2.911 262 D HA -0.249 4.268 4.640 -0.205 0.000 0.227 262 D C -0.542 175.020 176.300 -1.231 0.000 1.164 262 D CA 1.533 54.671 54.000 -1.437 0.000 0.782 262 D CB -1.223 38.986 40.800 -0.985 0.000 1.094 262 D HN 0.668 nan 8.370 nan 0.000 0.425 263 C N -4.500 114.341 119.300 -0.766 0.000 3.284 263 C HA 0.909 5.246 4.460 -0.205 0.000 0.348 263 C C 0.508 175.483 174.990 -0.025 0.000 1.448 263 C CA 0.078 58.932 59.018 -0.273 0.000 1.223 263 C CB 1.552 29.226 27.740 -0.111 0.000 1.588 263 C HN 1.260 nan 8.230 nan 0.000 0.451 264 G N -0.539 108.316 108.800 0.091 0.000 2.663 264 G HA2 0.454 4.291 3.960 -0.205 0.000 0.686 264 G HA3 0.454 4.291 3.960 -0.205 0.000 0.686 264 G C 0.534 175.544 174.900 0.185 0.000 1.246 264 G CA 0.345 45.533 45.100 0.147 0.000 0.795 264 G HN 2.525 nan 8.290 nan 0.000 0.627 265 A N -0.072 122.867 122.820 0.199 0.000 1.917 265 A HA -0.048 4.149 4.320 -0.205 0.000 0.219 265 A C 2.072 179.734 177.584 0.131 0.000 1.182 265 A CA 2.646 54.800 52.037 0.196 0.000 0.633 265 A CB -0.458 18.668 19.000 0.210 0.000 0.819 265 A HN 0.795 nan 8.150 nan 0.000 0.448 266 D N -1.761 118.705 120.400 0.110 0.000 2.117 266 D HA -0.157 4.361 4.640 -0.205 0.000 0.198 266 D C 1.739 178.059 176.300 0.033 0.000 0.982 266 D CA 1.674 55.712 54.000 0.063 0.000 0.828 266 D CB -0.512 40.322 40.800 0.057 0.000 0.967 266 D HN 0.638 nan 8.370 nan 0.000 0.464 267 Y N 2.072 122.338 120.300 -0.057 0.000 2.097 267 Y HA -0.246 4.181 4.550 -0.205 0.000 0.282 267 Y C 2.273 178.071 175.900 -0.170 0.000 1.152 267 Y CA 1.306 59.336 58.100 -0.116 0.000 1.136 267 Y CB -0.387 37.996 38.460 -0.128 0.000 0.975 267 Y HN -0.231 nan 8.280 nan 0.000 0.498 268 V N 0.801 120.653 119.914 -0.104 0.000 2.343 268 V HA -0.276 3.721 4.120 -0.205 0.000 0.247 268 V C 2.339 178.248 176.094 -0.308 0.000 1.051 268 V CA 2.259 64.373 62.300 -0.311 0.000 1.036 268 V CB -0.764 30.932 31.823 -0.211 0.000 0.654 268 V HN 0.314 nan 8.190 nan 0.000 0.451 269 K N 0.500 120.829 120.400 -0.118 0.000 2.057 269 K HA -0.146 4.051 4.320 -0.205 0.000 0.206 269 K C 2.059 178.581 176.600 -0.131 0.000 1.050 269 K CA 2.257 58.512 56.287 -0.053 0.000 0.935 269 K CB -0.761 31.752 32.500 0.022 0.000 0.715 269 K HN 0.439 nan 8.250 nan 0.000 0.439 270 T N 0.961 115.403 114.554 -0.186 0.000 2.812 270 T HA 0.009 4.236 4.350 -0.205 0.000 0.264 270 T C 1.204 175.723 174.700 -0.301 0.000 1.042 270 T CA 1.341 63.319 62.100 -0.203 0.000 1.140 270 T CB -0.181 68.579 68.868 -0.180 0.000 0.870 270 T HN 0.290 nan 8.240 nan 0.000 0.445 271 N N 0.967 119.370 118.700 -0.494 0.000 2.299 271 N HA 0.060 4.677 4.740 -0.205 0.000 0.187 271 N C -0.125 175.023 175.510 -0.603 0.000 1.099 271 N CA 0.072 52.786 53.050 -0.561 0.000 0.867 271 N CB 0.133 38.125 38.487 -0.825 0.000 0.974 271 N HN 0.450 nan 8.380 nan 0.000 0.477 272 Q N 0.715 120.109 119.800 -0.676 0.000 2.431 272 Q HA -0.214 4.003 4.340 -0.205 0.000 0.344 272 Q C -0.662 174.388 176.000 -1.583 0.000 1.384 272 Q CA 0.998 56.198 55.803 -1.005 0.000 0.984 272 Q CB -1.324 27.185 28.738 -0.383 0.000 1.204 272 Q HN 0.580 nan 8.270 nan 0.000 0.392 273 K N -1.432 117.945 120.400 -1.705 0.000 2.556 273 K HA 0.602 4.799 4.320 -0.205 0.000 0.274 273 K C -0.614 175.550 176.600 -0.726 0.000 0.966 273 K CA -1.148 54.499 56.287 -1.068 0.000 0.865 273 K CB 1.196 33.380 32.500 -0.527 0.000 1.444 273 K HN 0.034 nan 8.250 nan 0.000 0.433 274 L N 2.664 123.757 121.223 -0.217 0.000 2.490 274 L HA 0.191 4.408 4.340 -0.205 0.000 0.274 274 L C -1.650 175.191 176.870 -0.048 0.000 1.201 274 L CA -1.440 53.364 54.840 -0.060 0.000 0.869 274 L CB 0.001 42.067 42.059 0.013 0.000 1.123 274 L HN 0.578 nan 8.230 nan 0.000 0.484 275 P HA 0.076 nan 4.420 nan 0.000 0.276 275 P C -0.859 176.417 177.300 -0.040 0.000 1.261 275 P CA -0.712 62.398 63.100 0.017 0.000 0.800 275 P CB 0.787 32.505 31.700 0.028 0.000 1.066 276 K N 0.937 121.276 120.400 -0.101 0.000 2.469 276 K HA -0.084 4.113 4.320 -0.205 0.000 0.274 276 K C 0.531 177.116 176.600 -0.026 0.000 0.983 276 K CA 0.708 56.958 56.287 -0.062 0.000 0.974 276 K CB -0.542 31.917 32.500 -0.067 0.000 0.913 276 K HN 0.519 nan 8.250 nan 0.000 0.493 277 N N -0.448 118.246 118.700 -0.010 0.000 2.936 277 N HA -0.196 4.421 4.740 -0.205 0.000 0.236 277 N C -0.973 174.536 175.510 -0.002 0.000 0.930 277 N CA 0.507 53.558 53.050 0.002 0.000 0.966 277 N CB -0.695 37.799 38.487 0.013 0.000 1.090 277 N HN 0.145 nan 8.380 nan 0.000 0.592 278 V N 1.956 121.852 119.914 -0.031 0.000 2.408 278 V HA 0.118 4.115 4.120 -0.205 0.000 0.267 278 V C 0.407 176.470 176.094 -0.051 0.000 1.047 278 V CA -0.064 62.187 62.300 -0.081 0.000 0.937 278 V CB 1.319 33.009 31.823 -0.223 0.000 0.999 278 V HN 0.020 nan 8.190 nan 0.000 0.472 279 K N 7.392 127.802 120.400 0.017 0.000 2.220 279 K HA 0.266 4.463 4.320 -0.205 0.000 0.283 279 K C -2.173 174.492 176.600 0.109 0.000 1.098 279 K CA -2.099 54.222 56.287 0.057 0.000 0.928 279 K CB 0.328 32.872 32.500 0.073 0.000 1.214 279 K HN 0.451 nan 8.250 nan 0.000 0.442 280 P HA -0.062 nan 4.420 nan 0.000 0.256 280 P C -0.483 176.922 177.300 0.175 0.000 1.173 280 P CA 0.108 63.287 63.100 0.133 0.000 0.768 280 P CB 0.387 32.136 31.700 0.082 0.000 0.758 281 V N 4.737 124.811 119.914 0.267 0.000 2.577 281 V HA 0.197 4.195 4.120 -0.205 0.000 0.303 281 V C 0.603 176.804 176.094 0.177 0.000 1.042 281 V CA -0.861 61.546 62.300 0.178 0.000 0.872 281 V CB 1.616 33.524 31.823 0.141 0.000 0.998 281 V HN 0.481 nan 8.190 nan 0.000 0.423 282 N N 4.174 122.948 118.700 0.123 0.000 2.416 282 N HA 0.081 4.698 4.740 -0.205 0.000 0.246 282 N C 0.486 176.056 175.510 0.100 0.000 1.260 282 N CA 0.058 53.182 53.050 0.125 0.000 0.897 282 N CB 0.069 38.609 38.487 0.088 0.000 1.110 282 N HN 0.758 nan 8.380 nan 0.000 0.439 283 N N -0.096 118.696 118.700 0.153 0.000 2.681 283 N HA -0.217 4.400 4.740 -0.205 0.000 0.250 283 N C -0.655 174.810 175.510 -0.075 0.000 1.133 283 N CA 1.134 54.205 53.050 0.034 0.000 0.732 283 N CB -0.691 37.782 38.487 -0.022 0.000 1.107 283 N HN 0.635 nan 8.380 nan 0.000 0.559 284 K N 1.069 121.425 120.400 -0.073 0.000 2.213 284 K HA 0.346 4.543 4.320 -0.205 0.000 0.270 284 K C -0.188 176.159 176.600 -0.423 0.000 1.002 284 K CA -0.680 55.446 56.287 -0.268 0.000 0.868 284 K CB 0.895 33.183 32.500 -0.353 0.000 1.093 284 K HN 0.025 nan 8.250 nan 0.000 0.454 285 L N 5.392 126.405 121.223 -0.350 0.000 2.410 285 L HA 0.205 4.422 4.340 -0.205 0.000 0.273 285 L C -1.518 175.077 176.870 -0.459 0.000 1.144 285 L CA 0.586 55.256 54.840 -0.284 0.000 0.863 285 L CB -0.109 41.882 42.059 -0.113 0.000 1.140 285 L HN 0.555 nan 8.230 nan 0.000 0.463 286 Y N 3.560 123.684 120.300 -0.294 0.000 2.562 286 Y HA 0.796 5.223 4.550 -0.206 0.000 0.343 286 Y C 0.121 175.649 175.900 -0.621 0.000 1.025 286 Y CA -0.703 57.114 58.100 -0.472 0.000 1.082 286 Y CB 2.001 40.052 38.460 -0.682 0.000 1.264 286 Y HN 0.705 nan 8.280 nan 0.000 0.478 287 A N 1.008 123.710 122.820 -0.197 0.000 2.422 287 A HA 0.788 4.985 4.320 -0.205 0.000 0.302 287 A C -1.289 176.331 177.584 0.060 0.000 1.041 287 A CA -0.671 51.328 52.037 -0.062 0.000 0.708 287 A CB 1.400 20.421 19.000 0.035 0.000 1.257 287 A HN 0.537 nan 8.150 nan 0.000 0.414 288 S N 1.173 117.039 115.700 0.278 0.000 2.502 288 S HA 0.700 5.047 4.470 -0.205 0.000 0.304 288 S C -0.705 174.121 174.600 0.377 0.000 1.097 288 S CA -0.278 58.094 58.200 0.287 0.000 1.045 288 S CB 0.542 63.993 63.200 0.419 0.000 1.019 288 S HN 0.516 nan 8.310 nan 0.000 0.481 289 F N 2.075 122.121 119.950 0.160 0.000 2.411 289 F HA 0.390 4.791 4.527 -0.211 0.000 0.324 289 F C 0.926 176.791 175.800 0.108 0.000 1.086 289 F CA -1.197 56.875 58.000 0.121 0.000 1.028 289 F CB 1.020 40.076 39.000 0.093 0.000 1.284 289 F HN 0.535 nan 8.300 nan 0.000 0.501 290 D N 0.205 120.772 120.400 0.278 0.000 2.478 290 D HA 0.181 4.698 4.640 -0.205 0.000 0.263 290 D C 1.101 177.495 176.300 0.158 0.000 1.153 290 D CA -0.448 53.654 54.000 0.169 0.000 1.038 290 D CB 0.540 41.394 40.800 0.089 0.000 1.120 290 D HN 0.587 nan 8.370 nan 0.000 0.564 291 G N -0.163 108.707 108.800 0.116 0.000 2.503 291 G HA2 -0.282 3.555 3.960 -0.205 0.000 0.221 291 G HA3 -0.282 3.555 3.960 -0.205 0.000 0.221 291 G C 0.814 175.765 174.900 0.086 0.000 1.131 291 G CA 1.457 46.622 45.100 0.110 0.000 0.756 291 G HN 0.746 nan 8.290 nan 0.000 0.572 292 D N -0.993 119.433 120.400 0.043 0.000 2.402 292 D HA 0.380 4.897 4.640 -0.205 0.000 0.216 292 D C 1.176 177.444 176.300 -0.054 0.000 1.128 292 D CA 0.308 54.313 54.000 0.008 0.000 0.833 292 D CB -0.288 40.515 40.800 0.005 0.000 0.971 292 D HN 0.652 nan 8.370 nan 0.000 0.503 293 A N 1.876 124.657 122.820 -0.065 0.000 2.791 293 A HA -0.209 3.988 4.320 -0.205 0.000 0.292 293 A C 0.732 178.180 177.584 -0.226 0.000 1.487 293 A CA 1.228 53.123 52.037 -0.238 0.000 0.760 293 A CB -2.320 16.462 19.000 -0.363 0.000 1.031 293 A HN 0.519 nan 8.150 nan 0.000 0.503 294 D N -1.550 118.756 120.400 -0.156 0.000 2.433 294 D HA 0.206 4.723 4.640 -0.205 0.000 0.211 294 D C 0.614 176.837 176.300 -0.128 0.000 1.114 294 D CA 0.364 54.263 54.000 -0.169 0.000 0.837 294 D CB 0.154 40.804 40.800 -0.249 0.000 0.984 294 D HN 0.677 nan 8.370 nan 0.000 0.505 295 R N -0.137 120.329 120.500 -0.057 0.000 2.686 295 R HA 0.629 4.846 4.340 -0.205 0.000 0.283 295 R C -1.633 174.767 176.300 0.166 0.000 0.978 295 R CA -1.040 55.104 56.100 0.075 0.000 0.897 295 R CB 2.440 32.773 30.300 0.056 0.000 1.192 295 R HN 0.042 nan 8.270 nan 0.000 0.457 296 L N 3.183 124.557 121.223 0.253 0.000 2.386 296 L HA 0.600 4.817 4.340 -0.205 0.000 0.271 296 L C -1.487 175.562 176.870 0.299 0.000 0.993 296 L CA -0.579 54.453 54.840 0.321 0.000 0.819 296 L CB 1.840 44.094 42.059 0.325 0.000 1.294 296 L HN 0.492 nan 8.230 nan 0.000 0.414 297 I N 4.364 125.126 120.570 0.321 0.000 2.478 297 I HA 0.355 4.402 4.170 -0.205 0.000 0.287 297 I C -0.583 175.752 176.117 0.364 0.000 1.042 297 I CA -0.249 61.236 61.300 0.310 0.000 1.067 297 I CB 1.541 39.724 38.000 0.306 0.000 1.233 297 I HN 0.648 nan 8.210 nan 0.000 0.431 298 C N 6.351 125.807 119.300 0.260 0.000 2.407 298 C HA 0.892 5.229 4.460 -0.205 0.000 0.366 298 C C -0.446 174.631 174.990 0.145 0.000 1.213 298 C CA -0.217 58.866 59.018 0.108 0.000 2.011 298 C CB 1.431 29.226 27.740 0.091 0.000 2.306 298 C HN 0.790 nan 8.230 nan 0.000 0.527 299 Y N -1.053 119.235 120.300 -0.019 0.000 2.810 299 Y HA 0.652 5.079 4.550 -0.206 0.000 0.355 299 Y C -1.066 174.834 175.900 0.001 0.000 1.211 299 Y CA -1.649 56.326 58.100 -0.209 0.000 1.112 299 Y CB 0.404 38.602 38.460 -0.437 0.000 1.383 299 Y HN 0.811 nan 8.280 nan 0.000 0.458 300 Y N -0.761 119.448 120.300 -0.151 0.000 2.689 300 Y HA 0.646 5.070 4.550 -0.209 0.000 0.333 300 Y C -1.754 174.107 175.900 -0.064 0.000 1.208 300 Y CA -1.402 56.684 58.100 -0.024 0.000 1.055 300 Y CB 1.876 40.265 38.460 -0.119 0.000 1.304 300 Y HN 0.903 nan 8.280 nan 0.000 0.455 301 Q N 2.733 122.576 119.800 0.071 0.000 2.293 301 Q HA 0.397 4.614 4.340 -0.205 0.000 0.261 301 Q C -0.945 175.082 176.000 0.045 0.000 0.960 301 Q CA -0.970 54.812 55.803 -0.034 0.000 0.882 301 Q CB 1.194 30.004 28.738 0.120 0.000 1.275 301 Q HN 0.840 nan 8.270 nan 0.000 0.445 302 N N 2.484 121.141 118.700 -0.072 0.000 2.418 302 N HA 0.085 4.702 4.740 -0.205 0.000 0.283 302 N C 0.118 175.663 175.510 0.059 0.000 1.267 302 N CA -0.355 52.734 53.050 0.065 0.000 0.975 302 N CB 0.237 38.730 38.487 0.011 0.000 1.167 302 N HN 0.515 nan 8.380 nan 0.000 0.581 303 N N -0.733 118.003 118.700 0.059 0.000 2.573 303 N HA -0.066 4.551 4.740 -0.205 0.000 0.187 303 N C -0.526 175.000 175.510 0.026 0.000 1.107 303 N CA 0.681 53.755 53.050 0.041 0.000 0.918 303 N CB -0.197 38.310 38.487 0.035 0.000 0.966 303 N HN 0.537 nan 8.380 nan 0.000 0.448 304 D N 0.072 120.482 120.400 0.017 0.000 2.424 304 D HA 0.114 4.631 4.640 -0.205 0.000 0.220 304 D C 0.032 176.338 176.300 0.009 0.000 1.150 304 D CA -0.168 53.837 54.000 0.009 0.000 0.831 304 D CB 0.041 40.842 40.800 0.001 0.000 0.981 304 D HN 0.010 nan 8.370 nan 0.000 0.500 305 N N 0.470 119.180 118.700 0.016 0.000 2.800 305 N HA -0.205 4.412 4.740 -0.205 0.000 0.250 305 N C 0.204 175.724 175.510 0.016 0.000 1.078 305 N CA 0.762 53.826 53.050 0.023 0.000 0.804 305 N CB -1.102 37.399 38.487 0.024 0.000 1.135 305 N HN 0.247 nan 8.380 nan 0.000 0.565 306 K N 1.025 121.419 120.400 -0.010 0.000 2.249 306 K HA 0.314 4.511 4.320 -0.205 0.000 0.280 306 K C -0.625 175.945 176.600 -0.050 0.000 1.033 306 K CA -0.488 55.788 56.287 -0.018 0.000 0.946 306 K CB 0.092 32.566 32.500 -0.043 0.000 1.005 306 K HN 0.086 nan 8.250 nan 0.000 0.469 307 F N 4.845 124.707 119.950 -0.147 0.000 2.472 307 F HA 0.285 4.693 4.527 -0.197 0.000 0.364 307 F C -0.346 175.305 175.800 -0.249 0.000 1.090 307 F CA -0.101 57.792 58.000 -0.179 0.000 1.188 307 F CB 0.551 39.454 39.000 -0.162 0.000 1.105 307 F HN 0.299 nan 8.300 nan 0.000 0.536 308 K N 7.987 127.826 120.400 -0.935 0.000 2.367 308 K HA 0.300 4.497 4.320 -0.205 0.000 0.263 308 K C -1.098 174.992 176.600 -0.850 0.000 1.000 308 K CA -0.862 54.935 56.287 -0.816 0.000 0.891 308 K CB 1.664 33.474 32.500 -1.151 0.000 1.117 308 K HN 0.640 nan 8.250 nan 0.000 0.443 309 L N 3.745 124.704 121.223 -0.441 0.000 2.380 309 L HA 0.265 4.482 4.340 -0.205 0.000 0.273 309 L C -0.527 176.220 176.870 -0.206 0.000 1.138 309 L CA 0.136 54.862 54.840 -0.189 0.000 0.832 309 L CB 0.289 42.419 42.059 0.118 0.000 1.124 309 L HN 0.549 nan 8.230 nan 0.000 0.454 310 L N 5.439 126.559 121.223 -0.172 0.000 2.495 310 L HA 0.315 4.532 4.340 -0.205 0.000 0.248 310 L C -0.504 176.317 176.870 -0.082 0.000 1.229 310 L CA -0.751 53.898 54.840 -0.318 0.000 0.942 310 L CB 0.490 42.139 42.059 -0.684 0.000 1.242 310 L HN 0.706 nan 8.230 nan 0.000 0.484 311 D N 0.286 120.685 120.400 -0.002 0.000 2.403 311 D HA 0.132 4.649 4.640 -0.205 0.000 0.278 311 D C 1.526 177.870 176.300 0.074 0.000 1.230 311 D CA 0.058 54.107 54.000 0.082 0.000 1.062 311 D CB 0.417 41.282 40.800 0.109 0.000 1.119 311 D HN 0.137 nan 8.370 nan 0.000 0.557 312 G N -0.778 108.095 108.800 0.123 0.000 2.469 312 G HA2 -0.307 3.531 3.960 -0.205 0.000 0.219 312 G HA3 -0.307 3.531 3.960 -0.205 0.000 0.219 312 G C 1.063 176.002 174.900 0.066 0.000 1.150 312 G CA 1.204 46.380 45.100 0.127 0.000 0.763 312 G HN 0.533 nan 8.290 nan 0.000 0.561 313 D N 0.728 121.205 120.400 0.129 0.000 2.117 313 D HA -0.070 4.447 4.640 -0.205 0.000 0.197 313 D C 2.420 178.828 176.300 0.180 0.000 0.987 313 D CA 0.827 54.923 54.000 0.160 0.000 0.829 313 D CB -0.129 40.791 40.800 0.201 0.000 0.961 313 D HN 0.191 nan 8.370 nan 0.000 0.460 314 K N 0.511 121.003 120.400 0.154 0.000 2.148 314 K HA 0.003 4.200 4.320 -0.205 0.000 0.204 314 K C 2.407 179.153 176.600 0.244 0.000 1.050 314 K CA 0.217 56.622 56.287 0.197 0.000 0.942 314 K CB -0.241 32.218 32.500 -0.068 0.000 0.724 314 K HN 0.265 nan 8.250 nan 0.000 0.446 315 L N 1.143 122.331 121.223 -0.058 0.000 2.044 315 L HA -0.160 4.057 4.340 -0.205 0.000 0.205 315 L C 2.636 179.018 176.870 -0.814 0.000 1.075 315 L CA 1.436 55.938 54.840 -0.563 0.000 0.747 315 L CB -0.798 40.730 42.059 -0.885 0.000 0.903 315 L HN 0.165 nan 8.230 nan 0.000 0.435 316 S N -0.524 114.876 115.700 -0.500 0.000 2.359 316 S HA -0.213 4.134 4.470 -0.205 0.000 0.224 316 S C 2.039 176.652 174.600 0.020 0.000 1.035 316 S CA 1.726 59.859 58.200 -0.111 0.000 1.018 316 S CB -1.241 62.046 63.200 0.145 0.000 0.876 316 S HN 0.583 nan 8.310 nan 0.000 0.448 317 T N 0.487 115.095 114.554 0.089 0.000 2.867 317 T HA 0.089 4.316 4.350 -0.205 0.000 0.268 317 T C 1.712 176.511 174.700 0.166 0.000 1.057 317 T CA 0.959 63.201 62.100 0.237 0.000 1.136 317 T CB -0.638 68.500 68.868 0.450 0.000 0.874 317 T HN 0.271 nan 8.240 nan 0.000 0.466 318 L N 0.268 121.462 121.223 -0.048 0.000 2.027 318 L HA 0.209 4.426 4.340 -0.205 0.000 0.206 318 L C 2.270 179.090 176.870 -0.082 0.000 1.074 318 L CA 1.540 56.221 54.840 -0.264 0.000 0.745 318 L CB -0.812 40.740 42.059 -0.845 0.000 0.898 318 L HN 0.318 nan 8.230 nan 0.000 0.433 319 F N -0.560 119.345 119.950 -0.076 0.000 2.171 319 F HA -0.200 4.248 4.527 -0.132 0.000 0.300 319 F C 2.477 178.263 175.800 -0.023 0.000 1.090 319 F CA 0.385 58.374 58.000 -0.018 0.000 1.293 319 F CB -0.521 38.541 39.000 0.103 0.000 1.013 319 F HN 0.267 nan 8.300 nan 0.000 0.486 320 A N 0.403 123.320 122.820 0.161 0.000 1.877 320 A HA -0.204 3.993 4.320 -0.205 0.000 0.216 320 A C 2.014 179.575 177.584 -0.040 0.000 1.186 320 A CA 1.480 53.527 52.037 0.018 0.000 0.620 320 A CB -1.003 18.014 19.000 0.027 0.000 0.822 320 A HN 0.352 nan 8.150 nan 0.000 0.443 321 L N -1.388 119.866 121.223 0.052 0.000 2.012 321 L HA -0.131 4.086 4.340 -0.205 0.000 0.210 321 L C 2.210 179.081 176.870 0.002 0.000 1.073 321 L CA 2.464 57.330 54.840 0.043 0.000 0.748 321 L CB -0.825 41.318 42.059 0.140 0.000 0.891 321 L HN 0.425 nan 8.230 nan 0.000 0.431 322 F N -0.192 119.677 119.950 -0.135 0.000 2.095 322 F HA -0.245 4.141 4.527 -0.235 0.000 0.298 322 F C 2.079 177.684 175.800 -0.324 0.000 1.104 322 F CA 2.013 59.886 58.000 -0.213 0.000 1.232 322 F CB -0.524 38.319 39.000 -0.262 0.000 0.987 322 F HN 0.077 nan 8.300 nan 0.000 0.475 323 L N -0.016 120.914 121.223 -0.488 0.000 2.046 323 L HA -0.250 3.968 4.340 -0.205 0.000 0.208 323 L C 2.651 179.016 176.870 -0.841 0.000 1.077 323 L CA 1.874 56.254 54.840 -0.767 0.000 0.747 323 L CB -0.931 40.736 42.059 -0.653 0.000 0.896 323 L HN 0.306 nan 8.230 nan 0.000 0.432 324 Q N -0.469 118.989 119.800 -0.571 0.000 2.124 324 Q HA -0.238 3.979 4.340 -0.205 0.000 0.202 324 Q C 2.272 178.132 176.000 -0.233 0.000 0.977 324 Q CA 1.333 56.890 55.803 -0.409 0.000 0.850 324 Q CB 0.104 28.702 28.738 -0.234 0.000 0.901 324 Q HN 0.449 nan 8.270 nan 0.000 0.429 325 Q N 0.199 119.863 119.800 -0.226 0.000 2.119 325 Q HA -0.110 4.107 4.340 -0.205 0.000 0.201 325 Q C 2.236 178.152 176.000 -0.139 0.000 0.972 325 Q CA 1.050 56.778 55.803 -0.125 0.000 0.847 325 Q CB -0.145 28.561 28.738 -0.053 0.000 0.903 325 Q HN 0.477 nan 8.270 nan 0.000 0.433 326 L N -0.646 120.390 121.223 -0.311 0.000 2.056 326 L HA -0.121 4.096 4.340 -0.205 0.000 0.207 326 L C 2.376 179.257 176.870 0.017 0.000 1.078 326 L CA 1.046 55.742 54.840 -0.240 0.000 0.749 326 L CB -0.587 41.195 42.059 -0.462 0.000 0.901 326 L HN 0.161 nan 8.230 nan 0.000 0.433 327 F N 0.604 120.422 119.950 -0.221 0.000 2.154 327 F HA -0.274 4.145 4.527 -0.180 0.000 0.301 327 F C 2.480 178.214 175.800 -0.110 0.000 1.087 327 F CA 0.860 58.767 58.000 -0.156 0.000 1.274 327 F CB -0.185 38.738 39.000 -0.128 0.000 1.009 327 F HN 0.056 nan 8.300 nan 0.000 0.485 328 K N -0.289 120.172 120.400 0.102 0.000 2.360 328 K HA -0.163 4.034 4.320 -0.205 0.000 0.201 328 K C 1.587 178.197 176.600 0.016 0.000 1.046 328 K CA 0.708 57.019 56.287 0.041 0.000 0.945 328 K CB -0.118 32.394 32.500 0.019 0.000 0.750 328 K HN 0.258 nan 8.250 nan 0.000 0.464 329 Q N 0.360 120.163 119.800 0.004 0.000 2.360 329 Q HA 0.128 4.345 4.340 -0.205 0.000 0.202 329 Q C 0.682 176.669 176.000 -0.021 0.000 0.915 329 Q CA 0.375 56.173 55.803 -0.008 0.000 0.943 329 Q CB 0.237 28.968 28.738 -0.011 0.000 1.064 329 Q HN 0.445 nan 8.270 nan 0.000 0.511 330 I N -3.425 117.119 120.570 -0.044 0.000 2.509 330 I HA 0.494 4.541 4.170 -0.205 0.000 0.293 330 I C -0.294 175.823 176.117 -0.000 0.000 1.020 330 I CA -1.127 60.144 61.300 -0.050 0.000 1.088 330 I CB 1.469 39.315 38.000 -0.255 0.000 1.267 330 I HN -0.179 nan 8.210 nan 0.000 0.430 331 D N 6.871 127.322 120.400 0.085 0.000 2.434 331 D HA 0.178 4.695 4.640 -0.205 0.000 0.252 331 D C -1.489 174.832 176.300 0.035 0.000 1.185 331 D CA -1.378 52.655 54.000 0.056 0.000 0.886 331 D CB 0.309 41.145 40.800 0.061 0.000 1.148 331 D HN 0.642 nan 8.370 nan 0.000 0.483 332 P HA -0.087 nan 4.420 nan 0.000 0.226 332 P C 1.564 178.856 177.300 -0.014 0.000 1.153 332 P CA 1.703 64.784 63.100 -0.032 0.000 0.777 332 P CB 0.086 31.767 31.700 -0.032 0.000 0.794 333 T N -1.385 113.167 114.554 -0.003 0.000 3.067 333 T HA 0.063 4.290 4.350 -0.205 0.000 0.261 333 T C 2.005 176.699 174.700 -0.010 0.000 1.110 333 T CA 1.824 63.920 62.100 -0.008 0.000 1.113 333 T CB -0.513 68.349 68.868 -0.010 0.000 0.917 333 T HN 0.187 nan 8.240 nan 0.000 0.499 334 K N 0.129 120.533 120.400 0.007 0.000 2.242 334 K HA 0.708 4.905 4.320 -0.205 0.000 0.200 334 K C 0.713 177.338 176.600 0.041 0.000 1.050 334 K CA 0.516 56.794 56.287 -0.014 0.000 0.981 334 K CB 0.327 32.790 32.500 -0.062 0.000 0.795 334 K HN 0.659 nan 8.250 nan 0.000 0.477 335 I N -0.148 120.477 120.570 0.091 0.000 2.692 335 I HA 0.340 4.387 4.170 -0.205 0.000 0.293 335 I C -1.564 174.528 176.117 -0.041 0.000 1.200 335 I CA -0.881 60.460 61.300 0.068 0.000 1.036 335 I CB 2.472 40.578 38.000 0.176 0.000 1.258 335 I HN 0.073 nan 8.210 nan 0.000 0.421 336 S N 7.835 123.509 115.700 -0.044 0.000 2.438 336 S HA 0.765 5.112 4.470 -0.205 0.000 0.316 336 S C -1.139 173.410 174.600 -0.086 0.000 1.084 336 S CA -0.443 57.716 58.200 -0.068 0.000 1.107 336 S CB 0.322 63.506 63.200 -0.027 0.000 0.981 336 S HN 0.488 nan 8.310 nan 0.000 0.466 337 L N 5.748 126.875 121.223 -0.161 0.000 2.464 337 L HA 0.550 4.767 4.340 -0.205 0.000 0.266 337 L C -0.319 176.581 176.870 0.050 0.000 0.965 337 L CA -0.787 53.987 54.840 -0.110 0.000 0.833 337 L CB 2.235 44.112 42.059 -0.304 0.000 1.296 337 L HN 0.750 nan 8.230 nan 0.000 0.405 338 N N 3.074 121.878 118.700 0.173 0.000 2.362 338 N HA 0.800 5.417 4.740 -0.205 0.000 0.299 338 N C -1.318 174.354 175.510 0.269 0.000 1.170 338 N CA -0.869 52.330 53.050 0.249 0.000 0.825 338 N CB 2.734 41.348 38.487 0.212 0.000 1.299 338 N HN 0.390 nan 8.380 nan 0.000 0.502 339 I N -0.215 120.452 120.570 0.162 0.000 2.646 339 I HA 0.536 4.583 4.170 -0.205 0.000 0.299 339 I C 0.087 176.034 176.117 -0.285 0.000 1.036 339 I CA -0.983 60.285 61.300 -0.053 0.000 1.074 339 I CB 2.269 40.150 38.000 -0.198 0.000 1.258 339 I HN 0.748 nan 8.210 nan 0.000 0.430 340 G N 3.492 111.885 108.800 -0.679 0.000 2.620 340 G HA2 0.640 4.477 3.960 -0.205 0.000 0.301 340 G HA3 0.640 4.477 3.960 -0.205 0.000 0.301 340 G C -1.685 172.779 174.900 -0.726 0.000 1.347 340 G CA -0.417 43.816 45.100 -1.446 0.000 0.971 340 G HN 0.304 nan 8.290 nan 0.000 0.488 341 V N 1.634 121.263 119.914 -0.474 0.000 2.409 341 V HA 0.460 4.457 4.120 -0.205 0.000 0.291 341 V C -0.175 175.868 176.094 -0.086 0.000 1.020 341 V CA -0.627 61.574 62.300 -0.165 0.000 0.848 341 V CB 1.472 33.254 31.823 -0.070 0.000 0.990 341 V HN 0.577 nan 8.190 nan 0.000 0.430 342 V N 5.919 125.853 119.914 0.033 0.000 2.435 342 V HA 0.538 4.535 4.120 -0.205 0.000 0.290 342 V C -0.078 176.098 176.094 0.136 0.000 1.030 342 V CA -0.464 61.890 62.300 0.089 0.000 0.881 342 V CB 1.438 33.333 31.823 0.120 0.000 0.983 342 V HN 0.942 nan 8.190 nan 0.000 0.445 343 Q N 1.738 121.596 119.800 0.097 0.000 2.633 343 Q HA 0.722 4.939 4.340 -0.205 0.000 0.292 343 Q C -0.407 175.636 176.000 0.071 0.000 1.089 343 Q CA -0.869 54.995 55.803 0.102 0.000 0.811 343 Q CB 2.607 31.384 28.738 0.065 0.000 1.472 343 Q HN 0.871 nan 8.270 nan 0.000 0.464 344 T N -3.435 111.163 114.554 0.073 0.000 2.905 344 T HA 0.610 4.837 4.350 -0.205 0.000 0.283 344 T C 0.675 175.326 174.700 -0.083 0.000 1.031 344 T CA -0.181 61.937 62.100 0.029 0.000 1.002 344 T CB 1.209 70.166 68.868 0.149 0.000 1.200 344 T HN 0.614 nan 8.240 nan 0.000 0.560 345 A N -0.633 122.011 122.820 -0.293 0.000 2.125 345 A HA 0.073 4.270 4.320 -0.205 0.000 0.219 345 A C 1.636 178.928 177.584 -0.488 0.000 1.156 345 A CA 0.861 52.535 52.037 -0.606 0.000 0.671 345 A CB -1.314 16.834 19.000 -1.420 0.000 0.794 345 A HN 0.854 nan 8.150 nan 0.000 0.459 346 Y N -0.087 120.138 120.300 -0.127 0.000 2.561 346 Y HA 0.279 4.704 4.550 -0.208 0.000 0.291 346 Y C 1.635 177.401 175.900 -0.224 0.000 1.141 346 Y CA 0.002 57.973 58.100 -0.214 0.000 1.303 346 Y CB -0.248 38.196 38.460 -0.028 0.000 1.015 346 Y HN 0.315 nan 8.280 nan 0.000 0.547 347 A N 1.200 124.028 122.820 0.013 0.000 2.477 347 A HA -0.007 4.190 4.320 -0.205 0.000 0.246 347 A C 0.432 178.042 177.584 0.043 0.000 1.078 347 A CA -0.427 51.643 52.037 0.056 0.000 0.770 347 A CB -0.066 18.968 19.000 0.057 0.000 1.011 347 A HN 0.378 nan 8.150 nan 0.000 0.494 348 N N 1.670 120.440 118.700 0.116 0.000 2.458 348 N HA -0.009 4.608 4.740 -0.205 0.000 0.258 348 N C 1.465 177.026 175.510 0.086 0.000 1.219 348 N CA 0.890 54.039 53.050 0.165 0.000 0.902 348 N CB 0.987 39.591 38.487 0.194 0.000 1.076 348 N HN 0.680 nan 8.380 nan 0.000 0.455 349 G N 2.246 111.114 108.800 0.114 0.000 2.475 349 G HA2 -0.225 3.612 3.960 -0.205 0.000 0.220 349 G HA3 -0.225 3.612 3.960 -0.205 0.000 0.220 349 G C 1.422 176.327 174.900 0.008 0.000 1.125 349 G CA 0.705 45.842 45.100 0.062 0.000 0.755 349 G HN 0.615 nan 8.290 nan 0.000 0.565 350 S N 0.716 116.422 115.700 0.009 0.000 2.402 350 S HA -0.125 4.222 4.470 -0.205 0.000 0.229 350 S C 2.751 177.136 174.600 -0.358 0.000 1.021 350 S CA 1.484 59.653 58.200 -0.051 0.000 0.974 350 S CB -0.202 63.056 63.200 0.096 0.000 0.800 350 S HN 0.690 nan 8.310 nan 0.000 0.484 351 S N 1.418 116.826 115.700 -0.487 0.000 2.383 351 S HA -0.100 4.247 4.470 -0.205 0.000 0.227 351 S C 1.870 176.305 174.600 -0.276 0.000 1.026 351 S CA 1.473 59.214 58.200 -0.766 0.000 0.981 351 S CB -1.057 61.929 63.200 -0.357 0.000 0.818 351 S HN 0.441 nan 8.310 nan 0.000 0.472 352 T N 2.207 116.681 114.554 -0.133 0.000 2.746 352 T HA 0.009 4.236 4.350 -0.205 0.000 0.267 352 T C 2.424 177.095 174.700 -0.049 0.000 1.039 352 T CA 2.055 64.119 62.100 -0.060 0.000 1.142 352 T CB -0.820 68.030 68.868 -0.031 0.000 0.866 352 T HN 0.774 nan 8.240 nan 0.000 0.444 353 K N 0.917 121.291 120.400 -0.044 0.000 2.057 353 K HA -0.109 4.088 4.320 -0.205 0.000 0.207 353 K C 1.964 178.567 176.600 0.005 0.000 1.049 353 K CA 1.746 58.026 56.287 -0.011 0.000 0.931 353 K CB -1.577 30.930 32.500 0.012 0.000 0.714 353 K HN 0.604 nan 8.250 nan 0.000 0.440 354 Y N 1.231 121.440 120.300 -0.152 0.000 2.097 354 Y HA -0.192 4.212 4.550 -0.244 0.000 0.282 354 Y C 2.274 178.136 175.900 -0.062 0.000 1.152 354 Y CA 1.908 59.947 58.100 -0.101 0.000 1.136 354 Y CB -0.385 37.958 38.460 -0.196 0.000 0.975 354 Y HN -0.022 nan 8.280 nan 0.000 0.498 355 V N 0.676 120.514 119.914 -0.126 0.000 2.343 355 V HA -0.292 3.705 4.120 -0.205 0.000 0.247 355 V C 2.197 178.186 176.094 -0.175 0.000 1.051 355 V CA 2.356 64.541 62.300 -0.191 0.000 1.036 355 V CB -0.648 31.135 31.823 -0.066 0.000 0.654 355 V HN 0.433 nan 8.190 nan 0.000 0.451 356 E N -0.075 120.061 120.200 -0.108 0.000 2.028 356 E HA -0.178 4.050 4.350 -0.205 0.000 0.190 356 E C 1.907 178.459 176.600 -0.079 0.000 0.984 356 E CA 1.474 57.828 56.400 -0.076 0.000 0.800 356 E CB -0.112 29.563 29.700 -0.041 0.000 0.758 356 E HN 0.608 nan 8.360 nan 0.000 0.448 357 D N -0.305 120.049 120.400 -0.076 0.000 2.240 357 D HA -0.031 4.486 4.640 -0.205 0.000 0.206 357 D C 1.943 178.191 176.300 -0.086 0.000 0.963 357 D CA 0.514 54.479 54.000 -0.057 0.000 0.863 357 D CB 0.339 41.128 40.800 -0.018 0.000 0.973 357 D HN 0.025 nan 8.370 nan 0.000 0.501 358 V N 0.807 120.619 119.914 -0.170 0.000 2.403 358 V HA -0.003 3.994 4.120 -0.205 0.000 0.239 358 V C 2.439 178.369 176.094 -0.273 0.000 1.041 358 V CA 0.625 62.795 62.300 -0.216 0.000 1.051 358 V CB -0.172 31.470 31.823 -0.302 0.000 0.704 358 V HN 0.084 nan 8.190 nan 0.000 0.472 359 L N -0.563 120.409 121.223 -0.418 0.000 2.313 359 L HA 0.075 4.292 4.340 -0.205 0.000 0.214 359 L C 0.910 177.675 176.870 -0.175 0.000 1.119 359 L CA 0.550 55.209 54.840 -0.302 0.000 0.809 359 L CB -0.482 41.367 42.059 -0.350 0.000 0.933 359 L HN 0.357 nan 8.230 nan 0.000 0.449 360 K N 0.869 121.177 120.400 -0.153 0.000 3.150 360 K HA -0.163 4.034 4.320 -0.205 0.000 0.267 360 K C -0.493 176.062 176.600 -0.073 0.000 1.028 360 K CA 0.462 56.696 56.287 -0.088 0.000 0.753 360 K CB -1.575 30.889 32.500 -0.060 0.000 1.288 360 K HN 0.295 nan 8.250 nan 0.000 0.473 361 I N 0.329 120.841 120.570 -0.097 0.000 2.530 361 I HA 0.300 4.348 4.170 -0.205 0.000 0.297 361 I C -2.158 173.911 176.117 -0.079 0.000 1.011 361 I CA -2.799 58.447 61.300 -0.091 0.000 1.107 361 I CB 1.874 39.792 38.000 -0.137 0.000 1.285 361 I HN -0.174 nan 8.210 nan 0.000 0.436 362 P HA 0.096 nan 4.420 nan 0.000 0.268 362 P C -1.039 176.202 177.300 -0.097 0.000 1.205 362 P CA -0.019 63.075 63.100 -0.011 0.000 0.771 362 P CB 0.615 32.410 31.700 0.158 0.000 0.858 363 V N 5.015 124.913 119.914 -0.026 0.000 2.680 363 V HA 0.541 4.538 4.120 -0.205 0.000 0.309 363 V C 0.059 176.172 176.094 0.031 0.000 1.052 363 V CA -0.614 61.667 62.300 -0.032 0.000 0.908 363 V CB 2.124 33.933 31.823 -0.025 0.000 1.001 363 V HN 0.444 nan 8.190 nan 0.000 0.431 364 R N 1.549 122.074 120.500 0.042 0.000 2.686 364 R HA 0.582 4.799 4.340 -0.205 0.000 0.286 364 R C -1.266 175.060 176.300 0.043 0.000 0.969 364 R CA -0.420 55.726 56.100 0.076 0.000 0.898 364 R CB 1.777 32.171 30.300 0.156 0.000 1.183 364 R HN 0.752 nan 8.270 nan 0.000 0.456 365 C N 2.443 121.755 119.300 0.020 0.000 2.345 365 C HA 0.756 5.093 4.460 -0.205 0.000 0.323 365 C C 0.336 175.317 174.990 -0.014 0.000 1.276 365 C CA 0.008 59.020 59.018 -0.010 0.000 1.543 365 C CB 0.403 28.113 27.740 -0.051 0.000 2.211 365 C HN 0.911 nan 8.230 nan 0.000 0.493 366 T N 4.013 118.562 114.554 -0.008 0.000 2.907 366 T HA 0.736 4.963 4.350 -0.205 0.000 0.290 366 T C -3.088 171.579 174.700 -0.055 0.000 1.066 366 T CA -1.651 60.440 62.100 -0.016 0.000 1.012 366 T CB 1.562 70.461 68.868 0.051 0.000 1.184 366 T HN 0.396 nan 8.240 nan 0.000 0.522 367 P HA 0.267 nan 4.420 nan 0.000 0.271 367 P C -0.055 177.249 177.300 0.007 0.000 1.244 367 P CA -0.233 62.774 63.100 -0.155 0.000 0.793 367 P CB 0.046 31.504 31.700 -0.403 0.000 0.984 368 T N 0.433 115.040 114.554 0.088 0.000 2.856 368 T HA 0.443 4.670 4.350 -0.205 0.000 0.306 368 T C 0.315 175.156 174.700 0.236 0.000 1.062 368 T CA 1.092 63.300 62.100 0.181 0.000 1.083 368 T CB -0.317 68.684 68.868 0.222 0.000 0.984 368 T HN 0.834 nan 8.240 nan 0.000 0.542 369 G N 0.309 109.227 108.800 0.196 0.000 3.363 369 G HA2 -0.022 3.815 3.960 -0.205 0.000 0.685 369 G HA3 -0.022 3.815 3.960 -0.205 0.000 0.685 369 G C 0.577 175.529 174.900 0.088 0.000 1.199 369 G CA -0.319 44.878 45.100 0.162 0.000 0.946 369 G HN 1.158 nan 8.290 nan 0.000 0.558 370 V N 1.162 121.091 119.914 0.024 0.000 2.453 370 V HA -0.199 3.798 4.120 -0.205 0.000 0.252 370 V C 2.671 178.704 176.094 -0.101 0.000 1.068 370 V CA 2.776 65.050 62.300 -0.043 0.000 1.070 370 V CB -0.607 31.172 31.823 -0.074 0.000 0.664 370 V HN 0.928 nan 8.190 nan 0.000 0.461 371 K N -0.625 119.694 120.400 -0.136 0.000 2.063 371 K HA -0.234 3.963 4.320 -0.205 0.000 0.208 371 K C 2.299 178.791 176.600 -0.179 0.000 1.048 371 K CA 2.012 58.175 56.287 -0.206 0.000 0.928 371 K CB -0.324 31.980 32.500 -0.326 0.000 0.713 371 K HN 0.698 nan 8.250 nan 0.000 0.442 372 H N 0.383 119.450 119.070 -0.006 0.000 2.363 372 H HA -0.065 4.367 4.556 -0.206 0.000 0.301 372 H C 2.290 177.614 175.328 -0.007 0.000 1.074 372 H CA 1.348 57.404 56.048 0.014 0.000 1.354 372 H CB -0.183 29.586 29.762 0.011 0.000 1.397 372 H HN 0.179 nan 8.280 nan 0.000 0.516 373 L N 0.107 121.345 121.223 0.025 0.000 2.017 373 L HA -0.187 4.030 4.340 -0.205 0.000 0.208 373 L C 2.801 179.396 176.870 -0.458 0.000 1.073 373 L CA 1.322 56.073 54.840 -0.149 0.000 0.745 373 L CB -0.580 41.400 42.059 -0.132 0.000 0.894 373 L HN 0.365 nan 8.230 nan 0.000 0.432 374 H N -0.772 117.879 119.070 -0.698 0.000 2.353 374 H HA -0.242 4.191 4.556 -0.205 0.000 0.300 374 H C 2.286 177.473 175.328 -0.234 0.000 1.090 374 H CA 2.211 57.842 56.048 -0.695 0.000 1.327 374 H CB 0.050 29.548 29.762 -0.439 0.000 1.383 374 H HN 0.418 nan 8.280 nan 0.000 0.508 375 H N 0.440 119.469 119.070 -0.068 0.000 2.319 375 H HA -0.128 4.306 4.556 -0.205 0.000 0.299 375 H C 2.323 177.610 175.328 -0.069 0.000 1.092 375 H CA 2.304 58.337 56.048 -0.024 0.000 1.302 375 H CB 0.010 29.783 29.762 0.018 0.000 1.373 375 H HN 0.350 nan 8.280 nan 0.000 0.497 376 E N 0.221 120.372 120.200 -0.082 0.000 2.107 376 E HA -0.020 4.207 4.350 -0.205 0.000 0.191 376 E C 2.241 178.840 176.600 -0.002 0.000 0.982 376 E CA 1.104 57.464 56.400 -0.067 0.000 0.809 376 E CB -0.578 29.160 29.700 0.064 0.000 0.756 376 E HN 0.537 nan 8.360 nan 0.000 0.459 377 A N 0.820 123.607 122.820 -0.054 0.000 1.978 377 A HA -0.208 3.989 4.320 -0.205 0.000 0.220 377 A C 1.910 179.519 177.584 0.043 0.000 1.170 377 A CA 1.651 53.724 52.037 0.060 0.000 0.636 377 A CB -0.586 18.390 19.000 -0.041 0.000 0.810 377 A HN 0.370 nan 8.150 nan 0.000 0.448 378 E N 0.143 120.237 120.200 -0.177 0.000 2.409 378 E HA -0.110 4.117 4.350 -0.205 0.000 0.198 378 E C 0.657 177.163 176.600 -0.157 0.000 1.024 378 E CA 0.472 56.770 56.400 -0.169 0.000 0.861 378 E CB -0.142 29.422 29.700 -0.226 0.000 0.788 378 E HN 0.510 nan 8.360 nan 0.000 0.521 379 N N 0.034 118.592 118.700 -0.236 0.000 2.515 379 N HA 0.020 4.637 4.740 -0.205 0.000 0.191 379 N C -0.588 174.483 175.510 -0.732 0.000 1.182 379 N CA 0.638 53.403 53.050 -0.476 0.000 0.879 379 N CB 0.181 38.301 38.487 -0.612 0.000 0.984 379 N HN 0.028 nan 8.380 nan 0.000 0.453 380 F N -0.698 119.215 119.950 -0.062 0.000 2.611 380 F HA 0.316 4.729 4.527 -0.190 0.000 0.324 380 F C 1.335 177.119 175.800 -0.027 0.000 1.061 380 F CA -1.159 56.820 58.000 -0.035 0.000 0.954 380 F CB 1.158 40.138 39.000 -0.032 0.000 1.301 380 F HN -0.284 nan 8.300 nan 0.000 0.482 381 D N 0.726 121.239 120.400 0.189 0.000 2.117 381 D HA 0.000 4.517 4.640 -0.205 0.000 0.197 381 D C 0.333 176.668 176.300 0.059 0.000 0.987 381 D CA 1.906 55.978 54.000 0.120 0.000 0.829 381 D CB 0.255 41.130 40.800 0.125 0.000 0.961 381 D HN 0.202 nan 8.370 nan 0.000 0.460 382 I N 0.181 120.756 120.570 0.008 0.000 2.468 382 I HA 0.373 4.420 4.170 -0.205 0.000 0.285 382 I C 0.060 176.110 176.117 -0.112 0.000 1.039 382 I CA -0.762 60.383 61.300 -0.258 0.000 1.074 382 I CB 2.388 40.118 38.000 -0.449 0.000 1.228 382 I HN -0.219 nan 8.210 nan 0.000 0.436 383 G N 5.854 114.623 108.800 -0.052 0.000 2.437 383 G HA2 0.567 4.404 3.960 -0.205 0.000 0.315 383 G HA3 0.567 4.404 3.960 -0.205 0.000 0.315 383 G C -0.751 174.197 174.900 0.080 0.000 1.210 383 G CA -0.356 44.761 45.100 0.028 0.000 0.943 383 G HN 0.312 nan 8.290 nan 0.000 0.471 384 V N 3.778 123.724 119.914 0.054 0.000 2.364 384 V HA 0.463 4.460 4.120 -0.205 0.000 0.272 384 V C -0.676 175.571 176.094 0.256 0.000 1.036 384 V CA -0.565 61.837 62.300 0.169 0.000 0.880 384 V CB 0.024 31.963 31.823 0.194 0.000 0.991 384 V HN 0.715 nan 8.190 nan 0.000 0.460 385 Y N 3.622 123.998 120.300 0.127 0.000 2.354 385 Y HA 0.847 5.277 4.550 -0.200 0.000 0.330 385 Y C -1.632 174.248 175.900 -0.033 0.000 1.011 385 Y CA -1.814 56.331 58.100 0.076 0.000 1.099 385 Y CB 1.294 39.756 38.460 0.003 0.000 1.179 385 Y HN 0.378 nan 8.280 nan 0.000 0.442 386 F N 1.814 121.872 119.950 0.181 0.000 2.601 386 F HA 0.497 4.931 4.527 -0.154 0.000 0.309 386 F C -0.256 175.645 175.800 0.168 0.000 1.089 386 F CA -0.925 57.158 58.000 0.137 0.000 0.940 386 F CB 2.498 41.569 39.000 0.119 0.000 1.273 386 F HN 0.555 nan 8.300 nan 0.000 0.450 387 E N 0.770 121.177 120.200 0.345 0.000 2.250 387 E HA 0.524 4.752 4.350 -0.205 0.000 0.269 387 E C 0.305 177.069 176.600 0.274 0.000 1.018 387 E CA -0.397 56.165 56.400 0.269 0.000 0.873 387 E CB 1.696 31.528 29.700 0.220 0.000 1.134 387 E HN 0.727 nan 8.360 nan 0.000 0.403 388 A N 2.475 125.421 122.820 0.211 0.000 1.978 388 A HA -0.252 3.945 4.320 -0.205 0.000 0.220 388 A C 1.614 179.298 177.584 0.166 0.000 1.170 388 A CA 2.136 54.282 52.037 0.182 0.000 0.636 388 A CB -0.855 18.242 19.000 0.162 0.000 0.810 388 A HN 0.722 nan 8.150 nan 0.000 0.448 389 N N -1.095 117.692 118.700 0.145 0.000 2.609 389 N HA 0.228 4.845 4.740 -0.205 0.000 0.190 389 N C 1.005 176.633 175.510 0.196 0.000 1.157 389 N CA 1.398 54.527 53.050 0.132 0.000 0.918 389 N CB -0.451 38.087 38.487 0.085 0.000 0.978 389 N HN 0.856 nan 8.380 nan 0.000 0.448 390 G N -1.510 107.455 108.800 0.274 0.000 2.176 390 G HA2 -0.302 3.535 3.960 -0.205 0.000 0.232 390 G HA3 -0.302 3.535 3.960 -0.205 0.000 0.232 390 G C -0.428 174.737 174.900 0.442 0.000 0.986 390 G CA 0.155 45.466 45.100 0.352 0.000 0.643 390 G HN 0.730 nan 8.290 nan 0.000 0.522 391 H N 0.317 119.524 119.070 0.228 0.000 2.527 391 H HA 0.552 4.984 4.556 -0.207 0.000 0.321 391 H C 0.589 175.896 175.328 -0.036 0.000 1.087 391 H CA 0.184 56.294 56.048 0.104 0.000 1.337 391 H CB 1.015 30.821 29.762 0.073 0.000 1.440 391 H HN 0.966 nan 8.280 nan 0.000 0.490 392 G N 2.346 110.940 108.800 -0.343 0.000 2.337 392 G HA2 0.275 4.112 3.960 -0.205 0.000 0.298 392 G HA3 0.275 4.112 3.960 -0.205 0.000 0.298 392 G C -1.321 172.690 174.900 -1.481 0.000 1.335 392 G CA -0.064 44.355 45.100 -1.135 0.000 0.875 392 G HN 0.740 nan 8.290 nan 0.000 0.579 393 T N -2.417 111.139 114.554 -1.663 0.000 2.661 393 T HA 0.617 4.844 4.350 -0.205 0.000 0.305 393 T C -1.706 172.653 174.700 -0.569 0.000 1.535 393 T CA 0.274 61.872 62.100 -0.836 0.000 1.000 393 T CB 1.375 69.972 68.868 -0.451 0.000 1.811 393 T HN 1.315 nan 8.240 nan 0.000 0.471 394 V N 2.807 122.632 119.914 -0.148 0.000 2.540 394 V HA 0.677 4.674 4.120 -0.205 0.000 0.302 394 V C -0.134 176.048 176.094 0.146 0.000 1.035 394 V CA -0.777 61.549 62.300 0.043 0.000 0.873 394 V CB 1.159 33.107 31.823 0.209 0.000 0.992 394 V HN 0.775 nan 8.190 nan 0.000 0.428 395 I N 0.402 121.076 120.570 0.172 0.000 2.603 395 I HA 0.753 4.800 4.170 -0.205 0.000 0.300 395 I C -1.477 174.777 176.117 0.228 0.000 1.017 395 I CA -0.580 60.891 61.300 0.284 0.000 1.098 395 I CB 2.158 40.311 38.000 0.255 0.000 1.279 395 I HN 0.340 nan 8.210 nan 0.000 0.437 396 F N 2.987 123.025 119.950 0.147 0.000 2.482 396 F HA 0.381 4.783 4.527 -0.207 0.000 0.331 396 F C 0.551 176.427 175.800 0.126 0.000 1.115 396 F CA -0.696 57.395 58.000 0.151 0.000 0.955 396 F CB 1.356 40.459 39.000 0.172 0.000 1.136 396 F HN 0.588 nan 8.300 nan 0.000 0.452 397 N N 4.806 123.652 118.700 0.244 0.000 2.454 397 N HA 0.019 4.636 4.740 -0.205 0.000 0.260 397 N C -1.953 173.674 175.510 0.194 0.000 1.218 397 N CA -0.897 52.253 53.050 0.167 0.000 0.904 397 N CB 1.414 39.968 38.487 0.112 0.000 1.065 397 N HN 0.241 nan 8.380 nan 0.000 0.462 398 P HA -0.171 nan 4.420 nan 0.000 0.216 398 P C 1.155 178.527 177.300 0.119 0.000 1.157 398 P CA 2.598 65.773 63.100 0.126 0.000 0.880 398 P CB 0.069 31.819 31.700 0.084 0.000 0.791 399 E N -0.360 119.900 120.200 0.100 0.000 2.077 399 E HA -0.161 4.066 4.350 -0.205 0.000 0.193 399 E C 2.132 178.804 176.600 0.119 0.000 0.989 399 E CA 1.641 58.095 56.400 0.090 0.000 0.800 399 E CB -1.686 28.053 29.700 0.064 0.000 0.746 399 E HN 0.281 nan 8.360 nan 0.000 0.452 400 A N 0.534 123.441 122.820 0.146 0.000 1.902 400 A HA -0.162 4.035 4.320 -0.205 0.000 0.217 400 A C 2.224 179.953 177.584 0.242 0.000 1.181 400 A CA 1.932 54.076 52.037 0.177 0.000 0.623 400 A CB -0.387 18.730 19.000 0.195 0.000 0.818 400 A HN 0.586 nan 8.150 nan 0.000 0.443 401 E N -0.262 120.112 120.200 0.290 0.000 2.110 401 E HA -0.235 3.992 4.350 -0.205 0.000 0.193 401 E C 2.047 178.844 176.600 0.327 0.000 0.988 401 E CA 1.501 58.096 56.400 0.326 0.000 0.804 401 E CB -0.103 29.749 29.700 0.253 0.000 0.745 401 E HN 0.633 nan 8.360 nan 0.000 0.458 402 K N 0.616 121.142 120.400 0.211 0.000 2.057 402 K HA -0.163 4.034 4.320 -0.205 0.000 0.206 402 K C 2.005 178.725 176.600 0.200 0.000 1.050 402 K CA 1.398 57.792 56.287 0.179 0.000 0.935 402 K CB 0.096 32.658 32.500 0.104 0.000 0.715 402 K HN -0.033 nan 8.250 nan 0.000 0.439 403 K N 0.428 120.929 120.400 0.168 0.000 2.097 403 K HA -0.120 4.077 4.320 -0.205 0.000 0.206 403 K C 2.086 178.793 176.600 0.179 0.000 1.049 403 K CA 1.514 57.891 56.287 0.150 0.000 0.933 403 K CB -0.129 32.442 32.500 0.118 0.000 0.717 403 K HN 0.210 nan 8.250 nan 0.000 0.442 404 I N -0.120 120.552 120.570 0.170 0.000 2.252 404 I HA -0.240 3.807 4.170 -0.205 0.000 0.245 404 I C 1.779 177.900 176.117 0.006 0.000 1.102 404 I CA 1.317 62.654 61.300 0.061 0.000 1.385 404 I CB -0.144 37.874 38.000 0.030 0.000 1.064 404 I HN 0.037 nan 8.210 nan 0.000 0.414 405 F N 0.594 120.582 119.950 0.064 0.000 2.558 405 F HA -0.116 4.288 4.527 -0.205 0.000 0.298 405 F C 1.833 177.676 175.800 0.072 0.000 1.119 405 F CA 0.921 58.952 58.000 0.051 0.000 1.451 405 F CB -0.192 38.822 39.000 0.022 0.000 1.091 405 F HN 0.065 nan 8.300 nan 0.000 0.563 406 D N -1.596 118.944 120.400 0.232 0.000 2.350 406 D HA -0.088 4.429 4.640 -0.205 0.000 0.213 406 D C 0.106 176.482 176.300 0.128 0.000 1.031 406 D CA 0.188 54.279 54.000 0.152 0.000 0.861 406 D CB -0.376 40.492 40.800 0.113 0.000 0.926 406 D HN 0.164 nan 8.370 nan 0.000 0.520 407 Y N 2.194 122.502 120.300 0.014 0.000 2.632 407 Y HA 0.231 4.661 4.550 -0.200 0.000 0.329 407 Y C 0.509 176.398 175.900 -0.019 0.000 1.174 407 Y CA 0.014 58.105 58.100 -0.016 0.000 1.469 407 Y CB 0.154 38.587 38.460 -0.044 0.000 1.242 407 Y HN -0.200 nan 8.280 nan 0.000 0.540 408 K N 8.578 128.822 120.400 -0.260 0.000 2.464 408 K HA 0.437 4.634 4.320 -0.205 0.000 0.252 408 K C -2.935 173.513 176.600 -0.253 0.000 1.000 408 K CA -1.791 54.413 56.287 -0.139 0.000 0.951 408 K CB -0.190 32.243 32.500 -0.111 0.000 1.183 408 K HN 0.641 nan 8.250 nan 0.000 0.445 409 P HA 0.180 nan 4.420 nan 0.000 0.272 409 P C -0.490 176.813 177.300 0.006 0.000 1.230 409 P CA -0.151 63.004 63.100 0.093 0.000 0.788 409 P CB 1.052 32.903 31.700 0.252 0.000 0.949 410 N N 0.143 118.851 118.700 0.013 0.000 2.319 410 N HA -0.038 4.579 4.740 -0.205 0.000 0.189 410 N C 0.786 176.304 175.510 0.013 0.000 1.042 410 N CA 0.687 53.735 53.050 -0.003 0.000 0.879 410 N CB -0.422 38.059 38.487 -0.010 0.000 1.052 410 N HN 0.559 nan 8.380 nan 0.000 0.446 411 N N 0.776 119.491 118.700 0.025 0.000 2.458 411 N HA 0.093 4.710 4.740 -0.205 0.000 0.271 411 N C -0.385 175.142 175.510 0.028 0.000 1.210 411 N CA -0.163 52.900 53.050 0.022 0.000 0.978 411 N CB 0.888 39.386 38.487 0.018 0.000 1.206 411 N HN -0.076 nan 8.380 nan 0.000 0.536 412 D N -0.020 120.392 120.400 0.020 0.000 2.183 412 D HA -0.081 4.436 4.640 -0.205 0.000 0.203 412 D C 1.149 177.461 176.300 0.020 0.000 0.969 412 D CA 1.133 55.145 54.000 0.019 0.000 0.842 412 D CB -0.322 40.485 40.800 0.012 0.000 0.957 412 D HN 0.547 nan 8.370 nan 0.000 0.484 413 N N 0.550 119.261 118.700 0.017 0.000 2.188 413 N HA -0.128 4.489 4.740 -0.205 0.000 0.184 413 N C 1.534 177.056 175.510 0.019 0.000 1.018 413 N CA 0.804 53.863 53.050 0.015 0.000 0.858 413 N CB 0.033 38.526 38.487 0.009 0.000 0.989 413 N HN 0.262 nan 8.380 nan 0.000 0.426 414 E N -0.273 119.946 120.200 0.031 0.000 2.152 414 E HA -0.045 4.182 4.350 -0.205 0.000 0.192 414 E C 1.715 178.340 176.600 0.043 0.000 0.983 414 E CA 0.836 57.263 56.400 0.044 0.000 0.818 414 E CB -0.015 29.748 29.700 0.105 0.000 0.758 414 E HN 0.393 nan 8.360 nan 0.000 0.467 415 A N 1.155 124.008 122.820 0.054 0.000 1.930 415 A HA -0.150 4.047 4.320 -0.205 0.000 0.217 415 A C 1.980 179.569 177.584 0.008 0.000 1.175 415 A CA 1.301 53.367 52.037 0.048 0.000 0.627 415 A CB -0.222 18.805 19.000 0.045 0.000 0.815 415 A HN 0.094 nan 8.150 nan 0.000 0.443 416 K N -0.252 120.155 120.400 0.011 0.000 2.057 416 K HA -0.025 4.172 4.320 -0.205 0.000 0.206 416 K C 2.324 178.920 176.600 -0.006 0.000 1.050 416 K CA 1.042 57.338 56.287 0.015 0.000 0.935 416 K CB -0.302 32.220 32.500 0.038 0.000 0.715 416 K HN 0.424 nan 8.250 nan 0.000 0.439 417 A N 1.409 124.214 122.820 -0.025 0.000 1.902 417 A HA -0.175 4.022 4.320 -0.205 0.000 0.217 417 A C 2.115 179.604 177.584 -0.158 0.000 1.181 417 A CA 1.301 53.289 52.037 -0.082 0.000 0.623 417 A CB -0.442 18.508 19.000 -0.082 0.000 0.818 417 A HN 0.246 nan 8.150 nan 0.000 0.443 418 I N -0.299 120.159 120.570 -0.186 0.000 2.315 418 I HA -0.158 3.889 4.170 -0.205 0.000 0.248 418 I C 2.229 178.218 176.117 -0.213 0.000 1.117 418 I CA 1.878 63.017 61.300 -0.267 0.000 1.404 418 I CB -0.237 37.575 38.000 -0.312 0.000 1.071 418 I HN 0.390 nan 8.210 nan 0.000 0.419 419 K N -0.239 120.081 120.400 -0.134 0.000 2.097 419 K HA -0.116 4.081 4.320 -0.205 0.000 0.205 419 K C 1.958 178.497 176.600 -0.101 0.000 1.050 419 K CA 1.653 57.872 56.287 -0.113 0.000 0.938 419 K CB -0.022 32.451 32.500 -0.044 0.000 0.718 419 K HN 0.246 nan 8.250 nan 0.000 0.442 420 V N 1.534 121.398 119.914 -0.084 0.000 2.358 420 V HA -0.224 3.773 4.120 -0.205 0.000 0.246 420 V C 2.251 178.319 176.094 -0.044 0.000 1.047 420 V CA 1.352 63.615 62.300 -0.061 0.000 1.035 420 V CB -0.391 31.350 31.823 -0.137 0.000 0.658 420 V HN 0.344 nan 8.190 nan 0.000 0.452 421 L N -0.079 121.073 121.223 -0.119 0.000 2.056 421 L HA -0.178 4.039 4.340 -0.205 0.000 0.207 421 L C 2.459 179.289 176.870 -0.068 0.000 1.078 421 L CA 1.882 56.694 54.840 -0.047 0.000 0.749 421 L CB -0.688 41.329 42.059 -0.070 0.000 0.901 421 L HN 0.342 nan 8.230 nan 0.000 0.433 422 Q N -0.639 118.994 119.800 -0.278 0.000 2.030 422 Q HA -0.209 4.008 4.340 -0.205 0.000 0.204 422 Q C 2.040 177.929 176.000 -0.184 0.000 0.986 422 Q CA 1.872 57.331 55.803 -0.574 0.000 0.843 422 Q CB -0.320 27.841 28.738 -0.962 0.000 0.904 422 Q HN 0.585 nan 8.270 nan 0.000 0.420 423 N N -0.015 118.640 118.700 -0.075 0.000 2.223 423 N HA -0.141 4.476 4.740 -0.205 0.000 0.185 423 N C 1.565 177.088 175.510 0.022 0.000 1.016 423 N CA 0.816 53.871 53.050 0.008 0.000 0.863 423 N CB -0.156 38.342 38.487 0.018 0.000 0.983 423 N HN 0.155 nan 8.380 nan 0.000 0.429 424 F N 2.450 122.363 119.950 -0.061 0.000 2.134 424 F HA -0.169 4.239 4.527 -0.199 0.000 0.299 424 F C 2.652 178.398 175.800 -0.089 0.000 1.097 424 F CA 1.397 59.384 58.000 -0.021 0.000 1.264 424 F CB -0.448 38.630 39.000 0.131 0.000 1.001 424 F HN 0.006 nan 8.300 nan 0.000 0.479 425 S N -0.779 114.794 115.700 -0.213 0.000 2.442 425 S HA -0.177 4.171 4.470 -0.205 0.000 0.236 425 S C 1.677 176.079 174.600 -0.330 0.000 1.007 425 S CA 0.966 58.795 58.200 -0.619 0.000 0.965 425 S CB -0.402 62.174 63.200 -1.040 0.000 0.773 425 S HN 0.494 nan 8.310 nan 0.000 0.504 426 Q N 0.080 119.758 119.800 -0.204 0.000 2.339 426 Q HA 0.325 4.542 4.340 -0.205 0.000 0.205 426 Q C 2.018 177.879 176.000 -0.232 0.000 0.925 426 Q CA 0.375 56.068 55.803 -0.185 0.000 0.898 426 Q CB -0.470 28.215 28.738 -0.089 0.000 1.013 426 Q HN 0.552 nan 8.270 nan 0.000 0.504 427 L N 0.436 121.502 121.223 -0.262 0.000 2.049 427 L HA 0.124 4.341 4.340 -0.205 0.000 0.203 427 L C 0.807 177.470 176.870 -0.345 0.000 1.074 427 L CA 0.769 55.445 54.840 -0.274 0.000 0.749 427 L CB -0.243 41.679 42.059 -0.228 0.000 0.907 427 L HN 0.081 nan 8.230 nan 0.000 0.439 428 I N 1.044 121.293 120.570 -0.536 0.000 2.648 428 I HA -0.002 4.045 4.170 -0.205 0.000 0.284 428 I C 0.314 176.312 176.117 -0.199 0.000 1.153 428 I CA 0.170 61.196 61.300 -0.456 0.000 1.426 428 I CB 0.033 37.613 38.000 -0.700 0.000 1.381 428 I HN 0.266 nan 8.210 nan 0.000 0.571 429 N N 6.534 125.177 118.700 -0.094 0.000 2.448 429 N HA 0.070 4.688 4.740 -0.205 0.000 0.250 429 N C 0.425 175.985 175.510 0.084 0.000 1.136 429 N CA 0.281 53.353 53.050 0.037 0.000 0.953 429 N CB 0.520 39.038 38.487 0.052 0.000 1.251 429 N HN 0.648 nan 8.380 nan 0.000 0.502 430 Q N 1.240 121.153 119.800 0.188 0.000 2.436 430 Q HA -0.045 4.173 4.340 -0.205 0.000 0.209 430 Q C 0.849 176.949 176.000 0.167 0.000 0.965 430 Q CA 1.028 56.955 55.803 0.207 0.000 0.910 430 Q CB 0.327 29.237 28.738 0.287 0.000 0.980 430 Q HN 0.594 nan 8.270 nan 0.000 0.491 431 T N -0.301 114.336 114.554 0.139 0.000 2.851 431 T HA 0.058 4.285 4.350 -0.205 0.000 0.262 431 T C 0.610 175.315 174.700 0.008 0.000 1.043 431 T CA 0.619 62.733 62.100 0.023 0.000 1.140 431 T CB 0.401 69.263 68.868 -0.009 0.000 0.872 431 T HN 0.083 nan 8.240 nan 0.000 0.446 432 V N -0.540 119.364 119.914 -0.016 0.000 3.264 432 V HA 0.652 4.649 4.120 -0.205 0.000 0.294 432 V C -0.865 175.183 176.094 -0.077 0.000 1.429 432 V CA -0.892 61.349 62.300 -0.098 0.000 1.053 432 V CB 1.607 33.219 31.823 -0.352 0.000 1.128 432 V HN 0.385 nan 8.190 nan 0.000 0.452 433 G N 1.951 110.716 108.800 -0.058 0.000 2.305 433 G HA2 0.419 4.256 3.960 -0.205 0.000 0.243 433 G HA3 0.419 4.256 3.960 -0.205 0.000 0.243 433 G C -0.680 174.241 174.900 0.035 0.000 1.288 433 G CA 0.647 45.751 45.100 0.007 0.000 0.901 433 G HN 0.790 nan 8.290 nan 0.000 0.516 434 D N 1.401 121.809 120.400 0.013 0.000 2.575 434 D HA 0.445 4.962 4.640 -0.205 0.000 0.250 434 D C 0.932 177.211 176.300 -0.035 0.000 1.279 434 D CA -0.078 53.905 54.000 -0.027 0.000 0.925 434 D CB 1.466 42.265 40.800 -0.003 0.000 1.261 434 D HN 0.317 nan 8.370 nan 0.000 0.567 435 A N 4.236 126.968 122.820 -0.148 0.000 1.908 435 A HA -0.127 4.070 4.320 -0.205 0.000 0.218 435 A C 2.154 179.561 177.584 -0.294 0.000 1.181 435 A CA 1.082 52.974 52.037 -0.242 0.000 0.627 435 A CB -0.433 18.221 19.000 -0.577 0.000 0.818 435 A HN 0.728 nan 8.150 nan 0.000 0.445 436 I N -0.926 119.419 120.570 -0.376 0.000 2.202 436 I HA -0.197 3.850 4.170 -0.205 0.000 0.242 436 I C 2.862 178.944 176.117 -0.059 0.000 1.091 436 I CA 1.487 62.682 61.300 -0.176 0.000 1.368 436 I CB -0.255 37.682 38.000 -0.105 0.000 1.058 436 I HN 0.435 nan 8.210 nan 0.000 0.410 437 S N 0.629 116.290 115.700 -0.064 0.000 2.368 437 S HA -0.217 4.130 4.470 -0.205 0.000 0.225 437 S C 1.731 176.339 174.600 0.013 0.000 1.030 437 S CA 1.765 59.922 58.200 -0.073 0.000 0.999 437 S CB -0.290 62.860 63.200 -0.083 0.000 0.844 437 S HN 0.351 nan 8.310 nan 0.000 0.459 438 D N 1.101 121.565 120.400 0.106 0.000 2.123 438 D HA -0.084 4.433 4.640 -0.205 0.000 0.196 438 D C 1.905 178.372 176.300 0.278 0.000 0.992 438 D CA 0.953 55.121 54.000 0.282 0.000 0.833 438 D CB -0.580 40.448 40.800 0.379 0.000 0.954 438 D HN 0.373 nan 8.370 nan 0.000 0.455 439 L N 0.724 122.075 121.223 0.212 0.000 2.017 439 L HA -0.101 4.116 4.340 -0.205 0.000 0.208 439 L C 2.188 179.151 176.870 0.155 0.000 1.073 439 L CA 1.393 56.363 54.840 0.216 0.000 0.745 439 L CB -0.662 41.566 42.059 0.282 0.000 0.894 439 L HN 0.021 nan 8.230 nan 0.000 0.432 440 L N -0.704 120.573 121.223 0.089 0.000 2.046 440 L HA -0.200 4.017 4.340 -0.205 0.000 0.208 440 L C 2.665 179.677 176.870 0.237 0.000 1.077 440 L CA 1.235 56.133 54.840 0.095 0.000 0.747 440 L CB -0.958 41.086 42.059 -0.024 0.000 0.896 440 L HN 0.407 nan 8.230 nan 0.000 0.432 441 A N -0.290 122.624 122.820 0.156 0.000 1.902 441 A HA -0.159 4.038 4.320 -0.205 0.000 0.217 441 A C 2.332 180.067 177.584 0.252 0.000 1.181 441 A CA 1.802 53.924 52.037 0.140 0.000 0.623 441 A CB -0.820 18.148 19.000 -0.053 0.000 0.818 441 A HN 0.197 nan 8.150 nan 0.000 0.443 442 V N 0.215 120.312 119.914 0.305 0.000 2.287 442 V HA -0.282 3.715 4.120 -0.205 0.000 0.248 442 V C 2.598 178.716 176.094 0.041 0.000 1.053 442 V CA 2.067 64.437 62.300 0.116 0.000 1.027 442 V CB -0.809 31.058 31.823 0.073 0.000 0.646 442 V HN 0.579 nan 8.190 nan 0.000 0.447 443 L N -0.925 120.381 121.223 0.138 0.000 2.012 443 L HA -0.201 4.016 4.340 -0.205 0.000 0.210 443 L C 2.441 179.421 176.870 0.184 0.000 1.073 443 L CA 1.514 56.459 54.840 0.176 0.000 0.748 443 L CB -0.566 41.639 42.059 0.242 0.000 0.891 443 L HN 0.300 nan 8.230 nan 0.000 0.431 444 I N -0.820 119.855 120.570 0.176 0.000 2.394 444 I HA -0.190 3.857 4.170 -0.205 0.000 0.251 444 I C 2.198 178.268 176.117 -0.078 0.000 1.136 444 I CA 1.173 62.451 61.300 -0.037 0.000 1.425 444 I CB -0.025 37.828 38.000 -0.245 0.000 1.079 444 I HN -0.107 nan 8.210 nan 0.000 0.425 445 V N 0.343 120.127 119.914 -0.215 0.000 2.323 445 V HA -0.213 3.784 4.120 -0.205 0.000 0.244 445 V C 2.595 178.592 176.094 -0.163 0.000 1.041 445 V CA 1.793 63.831 62.300 -0.436 0.000 1.025 445 V CB -0.716 30.780 31.823 -0.546 0.000 0.656 445 V HN 0.442 nan 8.190 nan 0.000 0.451 446 V N -1.484 118.347 119.914 -0.139 0.000 2.594 446 V HA -0.277 3.720 4.120 -0.205 0.000 0.253 446 V C 2.354 178.456 176.094 0.014 0.000 1.069 446 V CA 2.410 64.655 62.300 -0.092 0.000 1.082 446 V CB -1.199 30.573 31.823 -0.086 0.000 0.680 446 V HN 0.717 nan 8.190 nan 0.000 0.469 447 H N -0.773 118.289 119.070 -0.013 0.000 2.333 447 H HA -0.192 4.239 4.556 -0.209 0.000 0.302 447 H C 2.220 177.552 175.328 0.007 0.000 1.075 447 H CA 2.302 58.356 56.048 0.010 0.000 1.348 447 H CB -0.203 29.590 29.762 0.051 0.000 1.393 447 H HN 0.564 nan 8.280 nan 0.000 0.509 448 Y N 1.338 121.606 120.300 -0.054 0.000 2.181 448 Y HA -0.129 4.291 4.550 -0.217 0.000 0.288 448 Y C 2.358 178.216 175.900 -0.069 0.000 1.146 448 Y CA 1.498 59.564 58.100 -0.057 0.000 1.164 448 Y CB -0.288 38.223 38.460 0.085 0.000 0.982 448 Y HN 0.124 nan 8.280 nan 0.000 0.515 449 L N 0.448 121.739 121.223 0.113 0.000 2.591 449 L HA 0.006 4.223 4.340 -0.205 0.000 0.228 449 L C 0.438 177.264 176.870 -0.074 0.000 1.133 449 L CA 0.426 55.287 54.840 0.035 0.000 0.880 449 L CB -0.419 41.702 42.059 0.104 0.000 1.033 449 L HN 0.106 nan 8.230 nan 0.000 0.450 450 K N 1.155 121.478 120.400 -0.128 0.000 3.257 450 K HA -0.169 4.028 4.320 -0.205 0.000 0.270 450 K C -0.621 175.934 176.600 -0.075 0.000 0.984 450 K CA 0.426 56.631 56.287 -0.136 0.000 0.739 450 K CB -1.707 30.696 32.500 -0.161 0.000 1.351 450 K HN 0.304 nan 8.250 nan 0.000 0.463 451 L N 1.001 122.194 121.223 -0.050 0.000 2.307 451 L HA 0.305 4.522 4.340 -0.205 0.000 0.284 451 L C 1.071 177.929 176.870 -0.020 0.000 1.023 451 L CA -0.712 54.113 54.840 -0.025 0.000 0.810 451 L CB 1.728 43.781 42.059 -0.010 0.000 1.231 451 L HN 0.281 nan 8.230 nan 0.000 0.423 452 S N 2.016 117.692 115.700 -0.040 0.000 2.655 452 S HA 0.391 4.738 4.470 -0.205 0.000 0.265 452 S C -2.037 172.495 174.600 -0.113 0.000 1.240 452 S CA -1.147 57.003 58.200 -0.083 0.000 0.986 452 S CB 1.200 64.334 63.200 -0.109 0.000 0.985 452 S HN 0.382 nan 8.310 nan 0.000 0.562 453 P HA -0.079 nan 4.420 nan 0.000 0.217 453 P C 1.752 178.653 177.300 -0.665 0.000 1.150 453 P CA 1.581 64.397 63.100 -0.474 0.000 0.832 453 P CB -0.152 31.051 31.700 -0.829 0.000 0.787 454 S N -1.347 113.981 115.700 -0.620 0.000 2.406 454 S HA -0.137 4.210 4.470 -0.205 0.000 0.228 454 S C 1.685 176.203 174.600 -0.138 0.000 1.020 454 S CA 1.144 59.145 58.200 -0.333 0.000 0.965 454 S CB -1.210 61.889 63.200 -0.168 0.000 0.798 454 S HN 0.051 nan 8.310 nan 0.000 0.488 455 D N 0.880 121.225 120.400 -0.093 0.000 2.097 455 D HA -0.096 4.421 4.640 -0.205 0.000 0.195 455 D C 1.472 177.800 176.300 0.047 0.000 0.989 455 D CA 1.186 55.175 54.000 -0.019 0.000 0.827 455 D CB -0.481 40.315 40.800 -0.008 0.000 0.966 455 D HN 0.620 nan 8.370 nan 0.000 0.456 456 W N 2.483 123.685 121.300 -0.164 0.000 2.355 456 W HA -0.163 4.479 4.660 -0.031 0.000 0.309 456 W C 1.736 178.124 176.519 -0.218 0.000 1.206 456 W CA 1.316 58.560 57.345 -0.168 0.000 1.284 456 W CB -0.916 28.444 29.460 -0.167 0.000 1.145 456 W HN -0.117 nan 8.180 nan 0.000 0.502 457 D N -0.076 120.188 120.400 -0.227 0.000 2.218 457 D HA -0.192 4.325 4.640 -0.205 0.000 0.204 457 D C 1.560 177.694 176.300 -0.278 0.000 0.976 457 D CA 1.235 55.018 54.000 -0.362 0.000 0.853 457 D CB -0.504 40.204 40.800 -0.153 0.000 0.939 457 D HN 0.073 nan 8.370 nan 0.000 0.481 458 N N 0.350 118.959 118.700 -0.151 0.000 2.461 458 N HA -0.054 4.563 4.740 -0.205 0.000 0.188 458 N C 1.251 176.691 175.510 -0.116 0.000 1.134 458 N CA 0.168 53.150 53.050 -0.114 0.000 0.878 458 N CB 0.215 38.673 38.487 -0.047 0.000 0.972 458 N HN 0.295 nan 8.380 nan 0.000 0.456 459 E N 0.398 120.497 120.200 -0.169 0.000 2.085 459 E HA -0.145 4.082 4.350 -0.205 0.000 0.194 459 E C 0.255 176.745 176.600 -0.183 0.000 0.994 459 E CA 1.266 57.571 56.400 -0.158 0.000 0.801 459 E CB -0.091 29.454 29.700 -0.258 0.000 0.743 459 E HN 0.556 nan 8.360 nan 0.000 0.453 460 Y N -2.994 117.133 120.300 -0.287 0.000 2.609 460 Y HA 0.564 4.966 4.550 -0.247 0.000 0.336 460 Y C -0.907 174.927 175.900 -0.110 0.000 1.129 460 Y CA -1.307 56.681 58.100 -0.186 0.000 1.040 460 Y CB 0.948 39.242 38.460 -0.277 0.000 1.310 460 Y HN -0.369 nan 8.280 nan 0.000 0.460 461 T N 2.837 117.495 114.554 0.173 0.000 2.792 461 T HA 0.261 4.488 4.350 -0.205 0.000 0.280 461 T C -1.062 173.758 174.700 0.199 0.000 0.990 461 T CA -0.657 61.493 62.100 0.083 0.000 0.960 461 T CB 0.792 69.685 68.868 0.041 0.000 0.939 461 T HN 0.554 nan 8.240 nan 0.000 0.439 462 D N 2.224 122.721 120.400 0.163 0.000 2.449 462 D HA 0.100 4.617 4.640 -0.205 0.000 0.236 462 D C 0.343 176.710 176.300 0.112 0.000 1.149 462 D CA 0.169 54.276 54.000 0.178 0.000 0.878 462 D CB 0.652 41.529 40.800 0.129 0.000 1.198 462 D HN 0.370 nan 8.370 nan 0.000 0.446 463 L N 3.177 124.467 121.223 0.112 0.000 2.371 463 L HA 0.236 4.453 4.340 -0.205 0.000 0.272 463 L C -1.960 174.939 176.870 0.048 0.000 1.124 463 L CA -1.749 53.136 54.840 0.074 0.000 0.816 463 L CB 0.705 42.811 42.059 0.078 0.000 1.129 463 L HN 0.107 nan 8.230 nan 0.000 0.448 464 P HA -0.027 nan 4.420 nan 0.000 0.264 464 P C -1.521 175.751 177.300 -0.048 0.000 1.183 464 P CA 0.242 63.331 63.100 -0.018 0.000 0.763 464 P CB 0.290 31.968 31.700 -0.036 0.000 0.807 465 N N 0.372 119.034 118.700 -0.064 0.000 2.396 465 N HA 0.625 5.242 4.740 -0.205 0.000 0.275 465 N C -1.541 173.866 175.510 -0.172 0.000 1.218 465 N CA -1.082 51.879 53.050 -0.147 0.000 0.812 465 N CB 2.233 40.710 38.487 -0.016 0.000 1.592 465 N HN 0.144 nan 8.380 nan 0.000 0.480 466 K N 0.949 121.164 120.400 -0.308 0.000 2.535 466 K HA 0.547 4.744 4.320 -0.205 0.000 0.251 466 K C -2.163 174.291 176.600 -0.243 0.000 0.942 466 K CA -0.846 55.311 56.287 -0.218 0.000 0.798 466 K CB 1.560 33.944 32.500 -0.194 0.000 1.267 466 K HN 0.598 nan 8.250 nan 0.000 0.434 467 L N 5.554 126.723 121.223 -0.090 0.000 2.349 467 L HA 0.589 4.806 4.340 -0.205 0.000 0.278 467 L C -1.281 175.566 176.870 -0.037 0.000 0.996 467 L CA -0.550 54.287 54.840 -0.005 0.000 0.825 467 L CB 1.661 43.806 42.059 0.144 0.000 1.243 467 L HN 0.434 nan 8.230 nan 0.000 0.412 468 V N 1.761 121.644 119.914 -0.050 0.000 3.074 468 V HA 0.698 4.695 4.120 -0.205 0.000 0.314 468 V C -0.866 175.199 176.094 -0.048 0.000 1.117 468 V CA -0.972 61.294 62.300 -0.056 0.000 1.014 468 V CB 1.874 33.655 31.823 -0.070 0.000 1.057 468 V HN 0.838 nan 8.190 nan 0.000 0.438 469 K N 1.379 121.749 120.400 -0.049 0.000 2.292 469 K HA 0.811 5.008 4.320 -0.205 0.000 0.257 469 K C -1.464 175.104 176.600 -0.053 0.000 0.940 469 K CA -0.503 55.754 56.287 -0.050 0.000 0.811 469 K CB 2.071 34.545 32.500 -0.042 0.000 1.120 469 K HN 0.743 nan 8.250 nan 0.000 0.428 479 K N 2.122 122.606 120.400 0.140 0.000 2.292 479 K HA 0.810 5.007 4.320 -0.205 0.000 0.257 479 K C -0.252 176.401 176.600 0.089 0.000 0.940 479 K CA -0.804 55.543 56.287 0.099 0.000 0.811 479 K CB 2.704 35.234 32.500 0.050 0.000 1.120 479 K HN 0.644 nan 8.250 nan 0.000 0.428 480 T N -1.706 112.896 114.554 0.080 0.000 2.883 480 T HA 0.614 4.841 4.350 -0.205 0.000 0.284 480 T C -0.091 174.621 174.700 0.019 0.000 1.041 480 T CA -0.654 61.481 62.100 0.058 0.000 1.007 480 T CB 2.073 70.984 68.868 0.072 0.000 1.220 480 T HN 0.483 nan 8.240 nan 0.000 0.552 481 T N -0.582 113.972 114.554 0.000 0.000 2.671 481 T HA 0.443 4.670 4.350 -0.205 0.000 0.300 481 T C -0.975 173.700 174.700 -0.042 0.000 1.238 481 T CA -0.087 62.001 62.100 -0.021 0.000 1.020 481 T CB 0.864 69.725 68.868 -0.011 0.000 1.503 481 T HN 1.192 nan 8.240 nan 0.000 0.497 482 N N 0.850 119.522 118.700 -0.047 0.000 2.681 482 N HA -0.180 4.437 4.740 -0.205 0.000 0.259 482 N C 0.304 175.757 175.510 -0.095 0.000 1.066 482 N CA 0.830 53.846 53.050 -0.058 0.000 0.717 482 N CB -1.199 37.260 38.487 -0.046 0.000 0.885 482 N HN 1.712 nan 8.380 nan 0.000 0.547 483 A N 1.233 123.988 122.820 -0.107 0.000 2.872 483 A HA -0.245 3.952 4.320 -0.205 0.000 0.273 483 A C 0.760 178.232 177.584 -0.187 0.000 1.442 483 A CA 2.009 53.959 52.037 -0.144 0.000 0.801 483 A CB -1.945 16.974 19.000 -0.136 0.000 1.031 483 A HN 0.924 nan 8.150 nan 0.000 0.582 484 E N -2.695 117.421 120.200 -0.140 0.000 2.722 484 E HA -0.277 3.950 4.350 -0.205 0.000 0.265 484 E C 0.420 176.901 176.600 -0.198 0.000 1.081 484 E CA 1.467 57.797 56.400 -0.117 0.000 0.781 484 E CB -1.253 28.395 29.700 -0.087 0.000 1.372 484 E HN 0.944 nan 8.360 nan 0.000 0.423 491 K N 0.223 120.580 120.400 -0.072 0.000 2.448 491 K HA 0.509 4.706 4.320 -0.205 0.000 0.278 491 K C 1.275 177.858 176.600 -0.027 0.000 1.009 491 K CA 0.855 57.118 56.287 -0.039 0.000 0.995 491 K CB -0.472 32.010 32.500 -0.031 0.000 0.917 491 K HN 1.654 nan 8.250 nan 0.000 0.481 492 G N 1.073 109.866 108.800 -0.011 0.000 2.304 492 G HA2 -0.387 3.451 3.960 -0.205 0.000 0.252 492 G HA3 -0.387 3.451 3.960 -0.205 0.000 0.252 492 G C 1.339 176.244 174.900 0.008 0.000 1.014 492 G CA 1.178 46.277 45.100 -0.002 0.000 0.619 492 G HN 0.981 nan 8.290 nan 0.000 0.525 493 M N -0.062 119.541 119.600 0.005 0.000 2.117 493 M HA -0.073 4.284 4.480 -0.205 0.000 0.262 493 M C 2.454 178.782 176.300 0.047 0.000 1.065 493 M CA 2.870 58.186 55.300 0.026 0.000 1.114 493 M CB -0.114 32.501 32.600 0.026 0.000 1.361 493 M HN 0.379 nan 8.290 nan 0.000 0.408 494 Q N 0.813 120.641 119.800 0.046 0.000 2.084 494 Q HA -0.213 4.004 4.340 -0.205 0.000 0.202 494 Q C 1.124 177.153 176.000 0.049 0.000 0.978 494 Q CA 2.529 58.366 55.803 0.058 0.000 0.844 494 Q CB -0.341 28.427 28.738 0.051 0.000 0.898 494 Q HN 0.574 nan 8.270 nan 0.000 0.426 495 D N -0.179 120.242 120.400 0.035 0.000 2.178 495 D HA -0.139 4.378 4.640 -0.205 0.000 0.201 495 D C 1.504 177.825 176.300 0.034 0.000 0.980 495 D CA 1.284 55.302 54.000 0.031 0.000 0.842 495 D CB 0.023 40.836 40.800 0.021 0.000 0.948 495 D HN 0.487 nan 8.370 nan 0.000 0.472 496 E N 0.030 120.252 120.200 0.037 0.000 2.072 496 E HA -0.089 4.138 4.350 -0.205 0.000 0.191 496 E C 2.171 178.802 176.600 0.051 0.000 0.985 496 E CA 0.517 56.940 56.400 0.039 0.000 0.801 496 E CB 0.008 29.731 29.700 0.038 0.000 0.750 496 E HN 0.340 nan 8.360 nan 0.000 0.452 497 I N 1.748 122.355 120.570 0.061 0.000 2.179 497 I HA -0.255 3.792 4.170 -0.205 0.000 0.242 497 I C 1.808 177.970 176.117 0.075 0.000 1.088 497 I CA 1.023 62.367 61.300 0.073 0.000 1.357 497 I CB -0.311 37.740 38.000 0.086 0.000 1.051 497 I HN 0.007 nan 8.210 nan 0.000 0.409 498 D N 1.454 121.894 120.400 0.066 0.000 2.123 498 D HA -0.203 4.314 4.640 -0.205 0.000 0.196 498 D C 2.398 178.731 176.300 0.055 0.000 0.992 498 D CA 2.034 56.071 54.000 0.060 0.000 0.833 498 D CB -0.286 40.542 40.800 0.046 0.000 0.954 498 D HN 0.358 nan 8.370 nan 0.000 0.455 499 K N 0.882 121.310 120.400 0.046 0.000 2.057 499 K HA -0.036 4.162 4.320 -0.205 0.000 0.206 499 K C 2.364 178.991 176.600 0.046 0.000 1.050 499 K CA 0.972 57.279 56.287 0.035 0.000 0.935 499 K CB -1.187 31.328 32.500 0.026 0.000 0.715 499 K HN 0.189 nan 8.250 nan 0.000 0.439 500 L N 0.478 121.745 121.223 0.073 0.000 2.046 500 L HA -0.154 4.063 4.340 -0.205 0.000 0.208 500 L C 2.629 179.620 176.870 0.202 0.000 1.077 500 L CA 0.960 55.873 54.840 0.123 0.000 0.747 500 L CB -0.483 41.651 42.059 0.125 0.000 0.896 500 L HN 0.201 nan 8.230 nan 0.000 0.432 501 V N 0.207 120.219 119.914 0.164 0.000 2.343 501 V HA -0.274 3.723 4.120 -0.205 0.000 0.247 501 V C 2.715 178.914 176.094 0.175 0.000 1.051 501 V CA 1.724 64.141 62.300 0.195 0.000 1.036 501 V CB -0.878 31.022 31.823 0.128 0.000 0.654 501 V HN 0.491 nan 8.190 nan 0.000 0.451 502 A N -0.734 122.138 122.820 0.087 0.000 2.131 502 A HA -0.272 3.925 4.320 -0.205 0.000 0.220 502 A C 2.111 179.680 177.584 -0.025 0.000 1.158 502 A CA 1.648 53.707 52.037 0.037 0.000 0.665 502 A CB -0.454 18.556 19.000 0.017 0.000 0.795 502 A HN 0.691 nan 8.150 nan 0.000 0.460 503 Q N -1.718 118.020 119.800 -0.104 0.000 2.297 503 Q HA -0.041 4.176 4.340 -0.205 0.000 0.204 503 Q C -0.626 175.049 176.000 -0.542 0.000 0.962 503 Q CA 0.617 56.181 55.803 -0.398 0.000 0.879 503 Q CB -0.008 28.320 28.738 -0.683 0.000 0.947 503 Q HN 0.824 nan 8.270 nan 0.000 0.462 504 Y N 0.362 120.667 120.300 0.008 0.000 2.409 504 Y HA 0.372 4.799 4.550 -0.204 0.000 0.343 504 Y C -2.238 173.670 175.900 0.013 0.000 0.973 504 Y CA -3.670 54.434 58.100 0.008 0.000 1.064 504 Y CB 0.709 39.170 38.460 0.003 0.000 1.207 504 Y HN -0.091 nan 8.280 nan 0.000 0.452 505 P HA 0.060 nan 4.420 nan 0.000 0.271 505 P C -0.622 176.740 177.300 0.103 0.000 1.216 505 P CA 0.186 63.345 63.100 0.098 0.000 0.776 505 P CB 0.751 32.494 31.700 0.071 0.000 0.881 506 N N -1.022 117.728 118.700 0.083 0.000 2.863 506 N HA -0.157 4.460 4.740 -0.205 0.000 0.245 506 N C 0.691 176.251 175.510 0.085 0.000 1.001 506 N CA 0.665 53.761 53.050 0.076 0.000 0.901 506 N CB -1.564 36.963 38.487 0.067 0.000 1.124 506 N HN 0.691 nan 8.380 nan 0.000 0.582 507 G N 0.744 109.609 108.800 0.109 0.000 2.398 507 G HA2 0.389 4.226 3.960 -0.205 0.000 0.246 507 G HA3 0.389 4.226 3.960 -0.205 0.000 0.246 507 G C -0.129 174.833 174.900 0.103 0.000 1.289 507 G CA 0.080 45.246 45.100 0.109 0.000 0.869 507 G HN 0.296 nan 8.290 nan 0.000 0.543 508 R N 0.495 121.052 120.500 0.095 0.000 2.560 508 R HA 0.484 4.701 4.340 -0.205 0.000 0.267 508 R C -1.566 174.834 176.300 0.166 0.000 1.150 508 R CA -0.453 55.735 56.100 0.147 0.000 0.997 508 R CB 1.670 32.081 30.300 0.185 0.000 1.250 508 R HN 0.691 nan 8.270 nan 0.000 0.433 509 S N 4.166 119.981 115.700 0.191 0.000 2.533 509 S HA 0.803 5.150 4.470 -0.205 0.000 0.271 509 S C -1.682 173.073 174.600 0.258 0.000 1.143 509 S CA -0.639 57.655 58.200 0.156 0.000 0.891 509 S CB 0.958 64.171 63.200 0.021 0.000 1.105 509 S HN 0.457 nan 8.310 nan 0.000 0.468 510 F N 1.328 121.327 119.950 0.081 0.000 2.631 510 F HA 0.878 5.281 4.527 -0.207 0.000 0.308 510 F C -1.733 174.091 175.800 0.040 0.000 1.097 510 F CA -1.011 57.010 58.000 0.036 0.000 0.952 510 F CB 0.997 39.981 39.000 -0.027 0.000 1.307 510 F HN 0.330 nan 8.300 nan 0.000 0.450 511 V N 2.560 122.573 119.914 0.165 0.000 2.604 511 V HA 0.804 4.801 4.120 -0.205 0.000 0.305 511 V C -0.793 175.410 176.094 0.182 0.000 1.043 511 V CA -0.814 61.527 62.300 0.069 0.000 0.888 511 V CB 2.041 33.920 31.823 0.093 0.000 0.995 511 V HN 0.996 nan 8.190 nan 0.000 0.429 512 R N 3.100 123.662 120.500 0.103 0.000 2.643 512 R HA 0.848 5.065 4.340 -0.205 0.000 0.269 512 R C -0.683 175.626 176.300 0.015 0.000 1.037 512 R CA -0.681 55.502 56.100 0.138 0.000 0.894 512 R CB 1.818 32.275 30.300 0.262 0.000 1.238 512 R HN 0.765 nan 8.270 nan 0.000 0.459 513 A N 1.703 124.527 122.820 0.006 0.000 2.483 513 A HA 0.494 4.691 4.320 -0.205 0.000 0.238 513 A C 0.695 178.291 177.584 0.020 0.000 1.070 513 A CA 0.469 52.480 52.037 -0.044 0.000 0.770 513 A CB -0.010 19.014 19.000 0.040 0.000 1.008 513 A HN 1.045 nan 8.150 nan 0.000 0.497 520 V N -0.742 119.053 119.914 -0.198 0.000 2.960 520 V HA 0.891 4.888 4.120 -0.205 0.000 0.315 520 V C -0.351 175.655 176.094 -0.146 0.000 1.087 520 V CA -1.161 60.981 62.300 -0.263 0.000 0.982 520 V CB 1.865 33.340 31.823 -0.578 0.000 1.039 520 V HN 0.941 nan 8.190 nan 0.000 0.437 521 R N 1.737 122.187 120.500 -0.084 0.000 2.346 521 R HA 0.764 4.981 4.340 -0.205 0.000 0.311 521 R C -1.363 174.893 176.300 -0.072 0.000 0.983 521 R CA -0.654 55.432 56.100 -0.023 0.000 0.880 521 R CB 2.057 32.416 30.300 0.098 0.000 1.100 521 R HN 0.671 nan 8.270 nan 0.000 0.453 522 V N 4.500 124.360 119.914 -0.090 0.000 2.350 522 V HA 0.206 4.204 4.120 -0.205 0.000 0.285 522 V C -0.977 175.016 176.094 -0.169 0.000 1.014 522 V CA -0.812 61.398 62.300 -0.150 0.000 0.831 522 V CB 0.851 32.607 31.823 -0.112 0.000 1.000 522 V HN 0.612 nan 8.190 nan 0.000 0.433 523 Y N 4.304 124.314 120.300 -0.484 0.000 2.387 523 Y HA 0.807 5.233 4.550 -0.206 0.000 0.336 523 Y C 0.014 175.733 175.900 -0.301 0.000 1.067 523 Y CA -0.447 57.398 58.100 -0.425 0.000 1.114 523 Y CB 1.674 39.683 38.460 -0.752 0.000 1.208 523 Y HN 0.727 nan 8.280 nan 0.000 0.458 524 A N 5.233 127.421 122.820 -1.053 0.000 2.574 524 A HA 0.671 4.868 4.320 -0.205 0.000 0.297 524 A C -1.666 175.468 177.584 -0.749 0.000 1.062 524 A CA -0.748 50.894 52.037 -0.658 0.000 0.686 524 A CB 1.466 20.245 19.000 -0.369 0.000 1.285 524 A HN 0.800 nan 8.150 nan 0.000 0.403 525 E N 0.645 120.636 120.200 -0.348 0.000 2.366 525 E HA 0.825 5.052 4.350 -0.205 0.000 0.278 525 E C -0.651 175.898 176.600 -0.086 0.000 0.923 525 E CA -0.659 55.638 56.400 -0.172 0.000 0.761 525 E CB 2.104 31.825 29.700 0.035 0.000 1.231 525 E HN 1.681 nan 8.360 nan 0.000 0.443 526 A N 1.454 124.233 122.820 -0.067 0.000 2.515 526 A HA 0.357 4.554 4.320 -0.205 0.000 0.299 526 A C -0.023 177.562 177.584 0.001 0.000 1.179 526 A CA -0.038 51.978 52.037 -0.035 0.000 0.656 526 A CB 0.842 19.768 19.000 -0.123 0.000 1.306 526 A HN 0.835 nan 8.150 nan 0.000 0.459 527 D N -0.107 120.312 120.400 0.032 0.000 2.117 527 D HA -0.054 4.463 4.640 -0.205 0.000 0.198 527 D C 0.864 177.177 176.300 0.022 0.000 0.982 527 D CA 2.240 56.264 54.000 0.039 0.000 0.828 527 D CB -0.489 40.345 40.800 0.057 0.000 0.967 527 D HN 0.812 nan 8.370 nan 0.000 0.464 528 T N -3.828 110.733 114.554 0.011 0.000 2.930 528 T HA 0.343 4.570 4.350 -0.205 0.000 0.290 528 T C 0.716 175.397 174.700 -0.032 0.000 1.052 528 T CA -0.728 61.372 62.100 -0.001 0.000 1.017 528 T CB 2.635 71.513 68.868 0.015 0.000 1.137 528 T HN -0.120 nan 8.240 nan 0.000 0.511 529 Q N 0.879 120.661 119.800 -0.031 0.000 2.124 529 Q HA -0.103 4.114 4.340 -0.205 0.000 0.202 529 Q C 1.842 177.805 176.000 -0.061 0.000 0.977 529 Q CA 1.978 57.751 55.803 -0.050 0.000 0.850 529 Q CB -0.476 28.238 28.738 -0.039 0.000 0.901 529 Q HN 0.703 nan 8.270 nan 0.000 0.429 530 N N 0.276 118.953 118.700 -0.038 0.000 2.120 530 N HA -0.111 4.506 4.740 -0.205 0.000 0.188 530 N C 1.220 176.696 175.510 -0.057 0.000 1.024 530 N CA 1.241 54.271 53.050 -0.033 0.000 0.852 530 N CB -0.410 38.077 38.487 -0.001 0.000 1.003 530 N HN 0.341 nan 8.380 nan 0.000 0.424 531 N N 0.757 119.418 118.700 -0.064 0.000 2.244 531 N HA -0.085 4.532 4.740 -0.205 0.000 0.183 531 N C 1.806 177.058 175.510 -0.429 0.000 1.016 531 N CA 0.380 53.321 53.050 -0.181 0.000 0.866 531 N CB -0.349 38.120 38.487 -0.030 0.000 0.980 531 N HN 0.054 nan 8.380 nan 0.000 0.430 532 V N 1.788 121.538 119.914 -0.273 0.000 2.548 532 V HA -0.108 3.889 4.120 -0.205 0.000 0.249 532 V C 2.016 177.962 176.094 -0.247 0.000 1.055 532 V CA 1.438 63.567 62.300 -0.285 0.000 1.065 532 V CB -0.125 31.575 31.823 -0.205 0.000 0.681 532 V HN 0.142 nan 8.190 nan 0.000 0.462 533 E N -0.061 120.031 120.200 -0.180 0.000 2.077 533 E HA -0.269 3.958 4.350 -0.205 0.000 0.193 533 E C 2.103 178.623 176.600 -0.133 0.000 0.989 533 E CA 1.745 58.064 56.400 -0.134 0.000 0.800 533 E CB -0.161 29.484 29.700 -0.091 0.000 0.746 533 E HN 0.785 nan 8.360 nan 0.000 0.452 534 E N 0.465 120.578 120.200 -0.145 0.000 2.047 534 E HA -0.174 4.053 4.350 -0.205 0.000 0.191 534 E C 2.212 178.726 176.600 -0.143 0.000 0.987 534 E CA 0.581 56.923 56.400 -0.096 0.000 0.799 534 E CB -0.026 29.668 29.700 -0.010 0.000 0.752 534 E HN 0.046 nan 8.360 nan 0.000 0.449 535 L N 0.646 121.656 121.223 -0.355 0.000 2.046 535 L HA -0.145 4.072 4.340 -0.205 0.000 0.208 535 L C 2.408 179.175 176.870 -0.172 0.000 1.077 535 L CA 2.132 56.780 54.840 -0.319 0.000 0.747 535 L CB -0.834 40.909 42.059 -0.527 0.000 0.896 535 L HN 0.071 nan 8.230 nan 0.000 0.432 536 S N -0.710 114.876 115.700 -0.189 0.000 2.368 536 S HA -0.205 4.142 4.470 -0.205 0.000 0.225 536 S C 2.282 176.824 174.600 -0.097 0.000 1.030 536 S CA 1.744 59.852 58.200 -0.152 0.000 0.999 536 S CB -0.263 62.837 63.200 -0.166 0.000 0.844 536 S HN 0.600 nan 8.310 nan 0.000 0.459 537 K N 1.017 121.369 120.400 -0.080 0.000 2.025 537 K HA 0.281 4.478 4.320 -0.205 0.000 0.207 537 K C 2.407 178.993 176.600 -0.022 0.000 1.049 537 K CA 1.605 57.865 56.287 -0.046 0.000 0.933 537 K CB -1.645 30.834 32.500 -0.035 0.000 0.714 537 K HN 0.611 nan 8.250 nan 0.000 0.438 538 A N 0.666 123.480 122.820 -0.010 0.000 1.883 538 A HA -0.023 4.174 4.320 -0.205 0.000 0.217 538 A C 2.602 180.196 177.584 0.017 0.000 1.186 538 A CA 1.971 54.020 52.037 0.020 0.000 0.624 538 A CB -0.583 18.451 19.000 0.057 0.000 0.822 538 A HN 0.326 nan 8.150 nan 0.000 0.444 539 V N -0.358 119.556 119.914 0.000 0.000 2.358 539 V HA -0.182 3.815 4.120 -0.205 0.000 0.246 539 V C 2.730 178.827 176.094 0.005 0.000 1.047 539 V CA 2.192 64.496 62.300 0.007 0.000 1.035 539 V CB -0.785 31.029 31.823 -0.015 0.000 0.658 539 V HN 0.542 nan 8.190 nan 0.000 0.452 540 S N -0.138 115.551 115.700 -0.017 0.000 2.399 540 S HA -0.237 4.110 4.470 -0.205 0.000 0.231 540 S C 2.012 176.616 174.600 0.007 0.000 1.022 540 S CA 1.641 59.832 58.200 -0.015 0.000 0.983 540 S CB -0.306 62.874 63.200 -0.034 0.000 0.803 540 S HN 0.724 nan 8.310 nan 0.000 0.480 541 E N 1.881 122.086 120.200 0.009 0.000 2.160 541 E HA -0.100 4.127 4.350 -0.205 0.000 0.195 541 E C 1.709 178.329 176.600 0.033 0.000 0.991 541 E CA 1.053 57.464 56.400 0.018 0.000 0.810 541 E CB -0.530 29.180 29.700 0.017 0.000 0.742 541 E HN 0.509 nan 8.360 nan 0.000 0.466 542 L N -0.189 121.060 121.223 0.043 0.000 2.131 542 L HA -0.111 4.106 4.340 -0.205 0.000 0.210 542 L C 2.223 179.146 176.870 0.088 0.000 1.092 542 L CA 1.365 56.242 54.840 0.061 0.000 0.759 542 L CB -0.300 41.802 42.059 0.071 0.000 0.903 542 L HN 0.267 nan 8.230 nan 0.000 0.435 543 V N -3.690 116.282 119.914 0.097 0.000 3.612 543 V HA 0.105 4.102 4.120 -0.205 0.000 0.268 543 V C 1.213 177.363 176.094 0.092 0.000 1.365 543 V CA -0.408 61.977 62.300 0.142 0.000 1.044 543 V CB -0.379 31.557 31.823 0.189 0.000 0.820 543 V HN 0.335 nan 8.190 nan 0.000 0.444 544 K N 0.000 120.430 120.400 0.049 0.000 2.780 544 K HA 0.000 4.197 4.320 -0.205 0.000 0.191 544 K CA 0.000 56.305 56.287 0.030 0.000 0.838 544 K CB 0.000 32.508 32.500 0.013 0.000 1.064 544 K HN 0.000 nan 8.250 nan 0.000 0.543