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 2p93_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQECKDG ECPWQALLIN EENEGFCGGT ILSEFYILTA AHCLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NSCKLSSSFI ITQNMFCAGT KQEDACQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXCARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.074 176.117 -0.072 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 17 V N 5.241 125.119 119.914 -0.061 0.000 2.383 17 V HA 0.827 4.947 4.120 0.000 0.000 0.275 17 V C 0.933 176.987 176.094 -0.067 0.000 1.036 17 V CA 0.805 63.044 62.300 -0.101 0.000 0.889 17 V CB 0.648 32.438 31.823 -0.054 0.000 0.985 17 V HN 1.197 nan 8.190 nan 0.000 0.459 18 G N 4.048 112.794 108.800 -0.090 0.000 2.542 18 G HA2 0.335 4.295 3.960 0.000 0.000 0.235 18 G HA3 0.335 4.295 3.960 0.000 0.000 0.235 18 G C 0.544 175.420 174.900 -0.040 0.000 1.286 18 G CA -0.321 44.752 45.100 -0.044 0.000 0.904 18 G HN 2.337 nan 8.290 nan 0.000 0.577 19 G N -1.977 106.810 108.800 -0.022 0.000 2.692 19 G HA2 0.294 4.254 3.960 0.000 0.000 0.248 19 G HA3 0.294 4.254 3.960 0.000 0.000 0.248 19 G C -0.207 174.675 174.900 -0.030 0.000 1.340 19 G CA 1.092 46.178 45.100 -0.023 0.000 0.896 19 G HN 1.618 nan 8.290 nan 0.000 0.570 20 Q N -0.181 119.597 119.800 -0.036 0.000 2.458 20 Q HA 0.480 4.820 4.340 0.000 0.000 0.282 20 Q C 0.088 176.051 176.000 -0.061 0.000 1.106 20 Q CA -0.810 54.968 55.803 -0.040 0.000 0.814 20 Q CB 1.489 30.209 28.738 -0.029 0.000 1.425 20 Q HN 0.770 nan 8.270 nan 0.000 0.437 21 E N 0.200 120.363 120.200 -0.062 0.000 2.404 21 E HA 0.097 4.447 4.350 0.000 0.000 0.261 21 E C -0.570 175.972 176.600 -0.097 0.000 1.074 21 E CA -0.009 56.341 56.400 -0.084 0.000 0.917 21 E CB 0.662 30.323 29.700 -0.065 0.000 0.965 21 E HN 0.402 nan 8.360 nan 0.000 0.433 22 C N 4.290 123.510 119.300 -0.134 0.000 2.442 22 C HA 0.163 4.623 4.460 0.000 0.000 0.362 22 C C 0.568 175.484 174.990 -0.122 0.000 1.242 22 C CA -0.854 58.075 59.018 -0.149 0.000 1.741 22 C CB -0.861 26.754 27.740 -0.209 0.000 2.378 22 C HN 0.458 nan 8.230 nan 0.000 0.549 23 K N 1.603 121.941 120.400 -0.102 0.000 2.120 23 K HA 0.135 4.456 4.320 0.000 0.000 0.245 23 K C 0.092 176.635 176.600 -0.096 0.000 1.024 23 K CA -0.384 55.855 56.287 -0.081 0.000 0.906 23 K CB 0.364 32.829 32.500 -0.059 0.000 1.051 23 K HN 0.611 nan 8.250 nan 0.000 0.491 24 D N 0.271 120.627 120.400 -0.074 0.000 2.662 24 D HA 0.026 4.666 4.640 0.000 0.000 0.237 24 D C 0.917 177.158 176.300 -0.098 0.000 1.154 24 D CA 1.922 55.877 54.000 -0.075 0.000 0.861 24 D CB -0.210 40.560 40.800 -0.050 0.000 1.146 24 D HN 0.664 nan 8.370 nan 0.000 0.518 25 G N 3.474 112.195 108.800 -0.132 0.000 2.148 25 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 25 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 25 G C 0.887 175.635 174.900 -0.253 0.000 0.981 25 G CA 0.501 45.499 45.100 -0.171 0.000 0.670 25 G HN 0.611 nan 8.290 nan 0.000 0.528 26 E N -1.250 118.787 120.200 -0.271 0.000 2.385 26 E HA 0.176 4.526 4.350 0.000 0.000 0.194 26 E C 0.756 177.013 176.600 -0.572 0.000 1.013 26 E CA 0.819 57.020 56.400 -0.332 0.000 0.866 26 E CB 0.308 29.883 29.700 -0.209 0.000 0.832 26 E HN 0.481 nan 8.360 nan 0.000 0.500 27 C N 1.677 120.584 119.300 -0.655 0.000 3.206 27 C HA 0.198 4.658 4.460 0.000 0.000 0.206 27 C C -1.444 172.947 174.990 -0.998 0.000 1.836 27 C CA -1.019 57.437 59.018 -0.936 0.000 1.382 27 C CB 0.225 27.669 27.740 -0.493 0.000 2.405 27 C HN 0.282 nan 8.230 nan 0.000 0.516 28 P HA -0.121 nan 4.420 nan 0.000 0.222 28 P C 0.902 177.951 177.300 -0.419 0.000 1.147 28 P CA 1.486 64.211 63.100 -0.625 0.000 0.790 28 P CB -0.008 31.396 31.700 -0.493 0.000 0.780 29 W N -0.235 121.019 121.300 -0.076 0.000 3.180 29 W HA 0.349 5.009 4.660 0.000 0.000 0.254 29 W C 0.754 177.274 176.519 0.002 0.000 1.318 29 W CA -0.643 56.676 57.345 -0.042 0.000 1.608 29 W CB -1.585 27.848 29.460 -0.045 0.000 1.124 29 W HN -0.095 nan 8.180 nan 0.000 0.694 30 Q N 2.529 122.309 119.800 -0.034 0.000 2.332 30 Q HA 0.458 4.798 4.340 0.000 0.000 0.263 30 Q C -0.451 175.614 176.000 0.107 0.000 0.979 30 Q CA 0.345 56.191 55.803 0.072 0.000 0.885 30 Q CB 0.999 29.730 28.738 -0.011 0.000 1.218 30 Q HN 0.244 nan 8.270 nan 0.000 0.405 31 A N 3.881 126.780 122.820 0.131 0.000 2.413 31 A HA 0.748 5.069 4.320 0.000 0.000 0.307 31 A C -1.891 175.741 177.584 0.081 0.000 1.087 31 A CA -0.740 51.357 52.037 0.101 0.000 0.750 31 A CB 1.414 20.466 19.000 0.088 0.000 1.296 31 A HN 0.680 nan 8.150 nan 0.000 0.423 32 L N 1.913 123.147 121.223 0.018 0.000 2.381 32 L HA 0.606 4.946 4.340 0.000 0.000 0.274 32 L C -1.181 175.592 176.870 -0.161 0.000 0.988 32 L CA -0.343 54.445 54.840 -0.087 0.000 0.824 32 L CB 1.451 43.384 42.059 -0.210 0.000 1.263 32 L HN 0.627 nan 8.230 nan 0.000 0.410 33 L N 6.469 127.487 121.223 -0.341 0.000 2.276 33 L HA 0.502 4.842 4.340 0.000 0.000 0.286 33 L C -0.118 176.478 176.870 -0.457 0.000 1.061 33 L CA -0.511 54.044 54.840 -0.474 0.000 0.807 33 L CB 0.865 42.309 42.059 -1.024 0.000 1.177 33 L HN 0.618 nan 8.230 nan 0.000 0.429 34 I N 0.227 120.788 120.570 -0.016 0.000 2.474 34 I HA 0.501 4.671 4.170 0.000 0.000 0.294 34 I C -0.312 176.061 176.117 0.426 0.000 1.005 34 I CA -0.898 60.502 61.300 0.167 0.000 1.113 34 I CB 1.790 39.834 38.000 0.073 0.000 1.289 34 I HN 0.550 nan 8.210 nan 0.000 0.436 35 N N 3.426 122.391 118.700 0.442 0.000 2.431 35 N HA 0.163 4.904 4.740 0.000 0.000 0.289 35 N C 0.421 176.028 175.510 0.162 0.000 1.277 35 N CA -0.423 52.806 53.050 0.298 0.000 0.972 35 N CB 0.186 38.730 38.487 0.096 0.000 1.143 35 N HN 0.692 nan 8.380 nan 0.000 0.578 36 E N -1.310 118.947 120.200 0.095 0.000 2.171 36 E HA -0.232 4.118 4.350 0.000 0.000 0.197 36 E C 0.570 177.197 176.600 0.045 0.000 0.997 36 E CA 1.269 57.702 56.400 0.055 0.000 0.810 36 E CB -0.097 29.619 29.700 0.028 0.000 0.738 36 E HN 0.618 nan 8.360 nan 0.000 0.467 37 E N 0.586 120.814 120.200 0.047 0.000 2.494 37 E HA -0.020 4.330 4.350 0.000 0.000 0.193 37 E C -0.393 176.232 176.600 0.041 0.000 1.074 37 E CA 0.074 56.496 56.400 0.036 0.000 0.867 37 E CB -0.514 29.205 29.700 0.032 0.000 0.924 37 E HN 0.228 nan 8.360 nan 0.000 0.502 38 N N 0.781 119.515 118.700 0.057 0.000 2.741 38 N HA -0.217 4.523 4.740 0.000 0.000 0.250 38 N C -1.070 174.461 175.510 0.035 0.000 1.115 38 N CA 0.733 53.810 53.050 0.045 0.000 0.724 38 N CB -0.729 37.769 38.487 0.019 0.000 1.090 38 N HN 0.447 nan 8.380 nan 0.000 0.558 39 E N 0.077 120.318 120.200 0.068 0.000 2.191 39 E HA 0.547 4.898 4.350 0.000 0.000 0.274 39 E C 0.402 177.061 176.600 0.099 0.000 0.948 39 E CA -0.835 55.599 56.400 0.056 0.000 0.802 39 E CB 1.519 31.258 29.700 0.065 0.000 1.137 39 E HN 0.150 nan 8.360 nan 0.000 0.397 40 G N 1.808 110.611 108.800 0.003 0.000 2.403 40 G HA2 0.295 4.255 3.960 0.000 0.000 0.259 40 G HA3 0.295 4.255 3.960 0.000 0.000 0.259 40 G C -0.158 174.789 174.900 0.079 0.000 1.244 40 G CA -0.629 44.441 45.100 -0.051 0.000 0.849 40 G HN 0.665 nan 8.290 nan 0.000 0.532 41 F N -0.818 119.111 119.950 -0.035 0.000 2.831 41 F HA 0.570 5.098 4.527 0.000 0.000 0.334 41 F C 0.334 176.120 175.800 -0.023 0.000 1.071 41 F CA -1.233 56.756 58.000 -0.019 0.000 1.172 41 F CB 0.183 39.166 39.000 -0.027 0.000 1.054 41 F HN 0.480 nan 8.300 nan 0.000 0.572 42 C N 0.321 119.304 119.300 -0.529 0.000 3.306 42 C HA 0.795 5.255 4.460 0.000 0.000 0.335 42 C C 0.582 175.396 174.990 -0.294 0.000 1.382 42 C CA -0.554 58.248 59.018 -0.360 0.000 1.254 42 C CB 1.200 28.667 27.740 -0.455 0.000 1.555 42 C HN 0.664 nan 8.230 nan 0.000 0.463 43 G N -0.448 108.274 108.800 -0.130 0.000 2.820 43 G HA2 0.864 4.825 3.960 0.000 0.000 0.291 43 G HA3 0.864 4.825 3.960 0.000 0.000 0.291 43 G C -0.470 174.406 174.900 -0.041 0.000 1.323 43 G CA 0.055 45.136 45.100 -0.032 0.000 1.055 43 G HN 1.454 nan 8.290 nan 0.000 0.520 44 G N -2.191 106.632 108.800 0.039 0.000 2.576 44 G HA2 0.540 4.500 3.960 0.000 0.000 0.290 44 G HA3 0.540 4.500 3.960 0.000 0.000 0.290 44 G C -1.391 173.588 174.900 0.132 0.000 1.442 44 G CA -0.372 44.768 45.100 0.067 0.000 0.792 44 G HN 0.675 nan 8.290 nan 0.000 0.491 45 T N 1.047 115.696 114.554 0.158 0.000 2.824 45 T HA 0.489 4.840 4.350 0.000 0.000 0.282 45 T C 0.283 175.098 174.700 0.192 0.000 0.993 45 T CA -0.248 61.973 62.100 0.202 0.000 0.967 45 T CB 1.263 70.247 68.868 0.194 0.000 0.960 45 T HN 0.429 nan 8.240 nan 0.000 0.441 46 I N 4.000 124.698 120.570 0.213 0.000 2.517 46 I HA 0.100 4.271 4.170 0.000 0.000 0.285 46 I C 1.023 177.249 176.117 0.182 0.000 1.106 46 I CA 0.019 61.434 61.300 0.192 0.000 1.402 46 I CB 0.686 38.799 38.000 0.189 0.000 1.399 46 I HN 0.602 nan 8.210 nan 0.000 0.535 47 L N 5.175 126.517 121.223 0.198 0.000 2.408 47 L HA 0.118 4.459 4.340 0.000 0.000 0.215 47 L C 0.844 177.834 176.870 0.200 0.000 1.081 47 L CA 0.333 55.281 54.840 0.180 0.000 0.840 47 L CB -0.023 42.154 42.059 0.196 0.000 1.002 47 L HN 0.836 nan 8.230 nan 0.000 0.468 48 S N -2.078 113.792 115.700 0.282 0.000 2.671 48 S HA 0.064 4.534 4.470 0.000 0.000 0.270 48 S C 0.335 175.165 174.600 0.383 0.000 1.166 48 S CA -0.316 58.102 58.200 0.365 0.000 0.868 48 S CB 0.829 64.238 63.200 0.349 0.000 1.190 48 S HN 0.230 nan 8.310 nan 0.000 0.494 49 E N 0.169 120.520 120.200 0.251 0.000 2.204 49 E HA -0.022 4.328 4.350 0.000 0.000 0.194 49 E C 0.656 177.022 176.600 -0.390 0.000 0.989 49 E CA 1.176 57.435 56.400 -0.235 0.000 0.824 49 E CB -0.472 28.892 29.700 -0.560 0.000 0.756 49 E HN 0.546 nan 8.360 nan 0.000 0.477 50 F N -0.600 119.325 119.950 -0.041 0.000 2.704 50 F HA 0.286 4.813 4.527 0.000 0.000 0.304 50 F C -0.064 175.426 175.800 -0.516 0.000 1.094 50 F CA -0.226 57.601 58.000 -0.288 0.000 1.275 50 F CB 0.579 39.346 39.000 -0.389 0.000 1.073 50 F HN -0.140 nan 8.300 nan 0.000 0.586 51 Y N 0.383 120.796 120.300 0.188 0.000 2.446 51 Y HA 0.572 5.123 4.550 0.000 0.000 0.345 51 Y C -0.197 175.775 175.900 0.119 0.000 0.984 51 Y CA -1.517 56.668 58.100 0.142 0.000 1.058 51 Y CB 1.542 40.079 38.460 0.129 0.000 1.220 51 Y HN -0.354 nan 8.280 nan 0.000 0.455 52 I N 4.077 124.803 120.570 0.260 0.000 2.509 52 I HA 0.306 4.476 4.170 0.000 0.000 0.293 52 I C -0.928 175.318 176.117 0.214 0.000 1.020 52 I CA -0.956 60.464 61.300 0.199 0.000 1.088 52 I CB 1.735 39.822 38.000 0.145 0.000 1.267 52 I HN 0.436 nan 8.210 nan 0.000 0.430 53 L N 5.540 126.877 121.223 0.191 0.000 2.295 53 L HA 0.743 5.083 4.340 0.000 0.000 0.285 53 L C -0.090 176.867 176.870 0.145 0.000 1.035 53 L CA 0.702 55.656 54.840 0.190 0.000 0.806 53 L CB 1.584 43.762 42.059 0.197 0.000 1.214 53 L HN 0.790 nan 8.230 nan 0.000 0.426 54 T N 2.914 117.541 114.554 0.122 0.000 2.645 54 T HA 0.811 5.161 4.350 0.000 0.000 0.300 54 T C -1.420 173.283 174.700 0.005 0.000 1.210 54 T CA -0.061 62.068 62.100 0.048 0.000 1.034 54 T CB 1.151 70.013 68.868 -0.009 0.000 1.537 54 T HN 0.897 nan 8.240 nan 0.000 0.492 55 A N 0.553 123.323 122.820 -0.084 0.000 2.309 55 A HA 0.743 5.064 4.320 0.000 0.000 0.298 55 A C 1.397 178.815 177.584 -0.276 0.000 1.165 55 A CA 0.233 52.177 52.037 -0.156 0.000 0.821 55 A CB 0.480 19.375 19.000 -0.175 0.000 1.102 55 A HN 1.153 nan 8.150 nan 0.000 0.500 56 A N 1.338 123.929 122.820 -0.381 0.000 1.933 56 A HA -0.163 4.157 4.320 0.000 0.000 0.218 56 A C 1.799 179.060 177.584 -0.538 0.000 1.175 56 A CA 1.793 53.534 52.037 -0.493 0.000 0.628 56 A CB -1.014 17.521 19.000 -0.776 0.000 0.814 56 A HN 1.113 nan 8.150 nan 0.000 0.444 57 H N -1.526 117.046 119.070 -0.830 0.000 2.545 57 H HA -0.066 4.490 4.556 0.000 0.000 0.282 57 H C 1.690 177.022 175.328 0.007 0.000 1.020 57 H CA 1.350 57.131 56.048 -0.445 0.000 1.243 57 H CB -0.713 28.752 29.762 -0.495 0.000 1.377 57 H HN 0.433 nan 8.280 nan 0.000 0.581 58 C N 0.924 119.972 119.300 -0.420 0.000 2.467 58 C HA 0.074 4.534 4.460 0.000 0.000 0.279 58 C C 2.994 178.013 174.990 0.048 0.000 1.347 58 C CA -0.011 58.895 59.018 -0.187 0.000 1.748 58 C CB -0.840 26.734 27.740 -0.277 0.000 1.977 58 C HN 0.498 nan 8.230 nan 0.000 0.501 59 L N -0.665 120.578 121.223 0.034 0.000 2.265 59 L HA -0.139 4.201 4.340 0.000 0.000 0.215 59 L C 0.657 177.524 176.870 -0.005 0.000 1.117 59 L CA 1.185 56.052 54.840 0.044 0.000 0.782 59 L CB -0.548 41.513 42.059 0.004 0.000 0.914 59 L HN 0.398 nan 8.230 nan 0.000 0.441 60 Y N 0.909 121.227 120.300 0.030 0.000 2.930 60 Y HA 0.399 4.949 4.550 0.000 0.000 0.386 60 Y C 1.176 177.071 175.900 -0.008 0.000 1.185 60 Y CA -1.117 57.008 58.100 0.043 0.000 1.922 60 Y CB -1.189 37.322 38.460 0.086 0.000 2.006 60 Y HN 0.021 nan 8.280 nan 0.000 0.431 61 A N 1.012 123.618 122.820 -0.356 0.000 2.622 61 A HA -0.207 4.113 4.320 0.000 0.000 0.236 61 A C 1.859 179.417 177.584 -0.043 0.000 1.003 61 A CA 0.740 52.569 52.037 -0.346 0.000 0.781 61 A CB 0.213 18.750 19.000 -0.771 0.000 0.902 61 A HN 0.802 nan 8.150 nan 0.000 0.496 62 K N 1.707 122.090 120.400 -0.029 0.000 1.973 62 K HA -0.084 4.236 4.320 0.000 0.000 0.212 62 K C 0.606 177.229 176.600 0.038 0.000 1.047 62 K CA 1.389 57.678 56.287 0.004 0.000 0.937 62 K CB -0.020 32.472 32.500 -0.013 0.000 0.721 62 K HN 0.760 nan 8.250 nan 0.000 0.440 63 R N -0.166 120.362 120.500 0.046 0.000 2.621 63 R HA 0.312 4.652 4.340 0.000 0.000 0.292 63 R C -1.314 175.064 176.300 0.130 0.000 0.969 63 R CA -0.732 55.366 56.100 -0.002 0.000 0.887 63 R CB 1.561 31.835 30.300 -0.043 0.000 1.180 63 R HN 0.128 nan 8.270 nan 0.000 0.450 64 F N -0.770 119.231 119.950 0.085 0.000 2.662 64 F HA 0.657 5.184 4.527 0.000 0.000 0.312 64 F C -1.139 174.724 175.800 0.105 0.000 1.113 64 F CA -1.207 56.887 58.000 0.156 0.000 0.951 64 F CB 1.399 40.612 39.000 0.354 0.000 1.344 64 F HN 0.169 nan 8.300 nan 0.000 0.462 65 K N 0.790 121.386 120.400 0.327 0.000 2.346 65 K HA 0.813 5.133 4.320 0.000 0.000 0.238 65 K C -1.734 175.028 176.600 0.270 0.000 1.039 65 K CA -1.344 55.058 56.287 0.191 0.000 0.861 65 K CB 2.785 35.343 32.500 0.097 0.000 1.278 65 K HN 0.500 nan 8.250 nan 0.000 0.460 66 V N 1.684 121.716 119.914 0.196 0.000 2.384 66 V HA 0.392 4.513 4.120 0.000 0.000 0.287 66 V C -0.335 175.839 176.094 0.133 0.000 1.020 66 V CA -0.802 61.593 62.300 0.158 0.000 0.850 66 V CB 1.231 33.148 31.823 0.157 0.000 0.987 66 V HN 0.600 nan 8.190 nan 0.000 0.436 67 R N 3.760 124.302 120.500 0.070 0.000 2.460 67 R HA 0.820 5.160 4.340 0.000 0.000 0.303 67 R C -0.992 175.344 176.300 0.060 0.000 0.968 67 R CA -0.353 55.782 56.100 0.059 0.000 0.889 67 R CB 1.955 32.248 30.300 -0.012 0.000 1.123 67 R HN 0.682 nan 8.270 nan 0.000 0.455 68 V N 0.299 120.268 119.914 0.092 0.000 3.001 68 V HA 0.790 4.910 4.120 0.000 0.000 0.314 68 V C 0.491 176.627 176.094 0.069 0.000 1.099 68 V CA 0.076 62.426 62.300 0.082 0.000 0.989 68 V CB 1.590 33.466 31.823 0.089 0.000 1.040 68 V HN 0.957 nan 8.190 nan 0.000 0.434 69 G N 1.073 109.906 108.800 0.055 0.000 2.143 69 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 69 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 69 G C -0.218 174.707 174.900 0.042 0.000 0.991 69 G CA 0.533 45.655 45.100 0.036 0.000 0.689 69 G HN 1.244 nan 8.290 nan 0.000 0.522 70 D N -0.902 119.544 120.400 0.077 0.000 2.163 70 D HA 0.684 5.324 4.640 0.000 0.000 0.248 70 D C 1.343 177.791 176.300 0.246 0.000 1.035 70 D CA -0.845 53.216 54.000 0.102 0.000 0.872 70 D CB 0.721 41.527 40.800 0.010 0.000 1.183 70 D HN 0.185 nan 8.370 nan 0.000 0.445 71 R N 1.843 122.462 120.500 0.197 0.000 2.568 71 R HA 0.205 4.546 4.340 0.000 0.000 0.254 71 R C 0.002 176.439 176.300 0.229 0.000 0.925 71 R CA -0.189 56.026 56.100 0.191 0.000 1.025 71 R CB 0.567 30.888 30.300 0.035 0.000 1.428 71 R HN 0.376 nan 8.270 nan 0.000 0.573 72 N N 0.434 119.243 118.700 0.181 0.000 2.577 72 N HA 0.110 4.850 4.740 0.000 0.000 0.275 72 N C -0.165 175.393 175.510 0.079 0.000 1.091 72 N CA -0.027 53.102 53.050 0.132 0.000 0.843 72 N CB 1.482 40.009 38.487 0.066 0.000 1.295 72 N HN -0.218 nan 8.380 nan 0.000 0.530 73 T N 1.224 115.818 114.554 0.066 0.000 2.962 73 T HA -0.118 4.232 4.350 0.000 0.000 0.270 73 T C 1.393 176.088 174.700 -0.009 0.000 1.088 73 T CA 0.848 62.926 62.100 -0.038 0.000 1.127 73 T CB -0.049 68.757 68.868 -0.102 0.000 0.883 73 T HN 0.605 nan 8.240 nan 0.000 0.493 74 E N 0.795 121.007 120.200 0.021 0.000 2.118 74 E HA -0.163 4.187 4.350 0.000 0.000 0.195 74 E C 0.180 176.785 176.600 0.008 0.000 0.992 74 E CA 0.944 57.355 56.400 0.018 0.000 0.804 74 E CB 0.204 29.920 29.700 0.027 0.000 0.741 74 E HN 0.572 nan 8.360 nan 0.000 0.458 75 Q N -0.576 119.229 119.800 0.007 0.000 2.403 75 Q HA 0.240 4.580 4.340 0.000 0.000 0.267 75 Q C -1.250 174.751 176.000 0.001 0.000 0.991 75 Q CA -0.704 55.101 55.803 0.003 0.000 0.906 75 Q CB 0.920 29.661 28.738 0.005 0.000 1.422 75 Q HN -0.130 nan 8.270 nan 0.000 0.400 76 E N 1.991 122.188 120.200 -0.004 0.000 2.392 76 E HA -0.034 4.316 4.350 0.000 0.000 0.264 76 E C -0.288 176.311 176.600 -0.002 0.000 1.024 76 E CA 0.635 57.032 56.400 -0.006 0.000 0.903 76 E CB 0.766 30.460 29.700 -0.010 0.000 0.963 76 E HN 0.938 nan 8.360 nan 0.000 0.432 77 E N 2.986 123.186 120.200 -0.000 0.000 2.391 77 E HA 0.225 4.575 4.350 0.000 0.000 0.206 77 E C 0.957 177.556 176.600 -0.002 0.000 0.851 77 E CA 0.381 56.781 56.400 0.000 0.000 1.059 77 E CB 0.525 30.227 29.700 0.003 0.000 1.065 77 E HN 0.648 nan 8.360 nan 0.000 0.512 78 G N 0.405 109.204 108.800 -0.002 0.000 2.935 78 G HA2 -0.132 3.829 3.960 0.000 0.000 0.213 78 G HA3 -0.132 3.829 3.960 0.000 0.000 0.213 78 G C 0.914 175.814 174.900 -0.000 0.000 0.984 78 G CA -0.162 44.936 45.100 -0.003 0.000 0.790 78 G HN 0.422 nan 8.290 nan 0.000 0.538 79 G N 0.139 108.941 108.800 0.003 0.000 3.126 79 G HA2 0.474 4.434 3.960 0.000 0.000 0.224 79 G HA3 0.474 4.434 3.960 0.000 0.000 0.224 79 G C 0.355 175.265 174.900 0.016 0.000 1.142 79 G CA 0.344 45.450 45.100 0.009 0.000 0.759 79 G HN 0.436 nan 8.290 nan 0.000 0.550 80 E N 0.131 120.338 120.200 0.011 0.000 2.371 80 E HA 0.636 4.986 4.350 0.000 0.000 0.257 80 E C 0.023 176.633 176.600 0.017 0.000 1.134 80 E CA 0.158 56.567 56.400 0.016 0.000 0.919 80 E CB 1.398 31.099 29.700 0.001 0.000 1.025 80 E HN 0.208 nan 8.360 nan 0.000 0.438 81 A N 0.969 123.810 122.820 0.036 0.000 2.491 81 A HA 0.474 4.794 4.320 0.000 0.000 0.293 81 A C -1.328 176.285 177.584 0.049 0.000 1.047 81 A CA -0.725 51.325 52.037 0.023 0.000 0.735 81 A CB 1.028 20.081 19.000 0.089 0.000 1.281 81 A HN 0.306 nan 8.150 nan 0.000 0.398 82 V N 4.041 123.920 119.914 -0.059 0.000 2.481 82 V HA 0.460 4.580 4.120 0.000 0.000 0.286 82 V C -0.247 175.747 176.094 -0.166 0.000 1.042 82 V CA -0.295 61.987 62.300 -0.031 0.000 0.928 82 V CB 1.299 33.100 31.823 -0.037 0.000 0.986 82 V HN 0.872 nan 8.190 nan 0.000 0.462 83 H N 3.003 122.073 119.070 0.000 0.000 2.589 83 H HA 0.414 4.970 4.556 0.000 0.000 0.351 83 H C -0.617 174.711 175.328 -0.001 0.000 1.074 83 H CA -0.614 55.429 56.048 -0.007 0.000 1.203 83 H CB 2.159 31.915 29.762 -0.010 0.000 1.558 83 H HN 0.675 nan 8.280 nan 0.000 0.522 84 E N 2.015 122.253 120.200 0.064 0.000 2.331 84 E HA 0.195 4.546 4.350 0.000 0.000 0.272 84 E C -0.233 176.379 176.600 0.019 0.000 1.036 84 E CA -0.645 55.764 56.400 0.016 0.000 0.864 84 E CB 1.918 31.606 29.700 -0.020 0.000 1.035 84 E HN 0.179 nan 8.360 nan 0.000 0.408 85 V N 3.134 123.022 119.914 -0.045 0.000 2.530 85 V HA -0.023 4.097 4.120 0.000 0.000 0.282 85 V C 1.272 177.328 176.094 -0.064 0.000 1.048 85 V CA 0.278 62.547 62.300 -0.052 0.000 0.997 85 V CB 1.163 32.906 31.823 -0.134 0.000 0.987 85 V HN 0.821 nan 8.190 nan 0.000 0.477 86 E N 3.853 124.032 120.200 -0.035 0.000 2.079 86 E HA 0.073 4.423 4.350 0.000 0.000 0.191 86 E C -0.165 176.412 176.600 -0.038 0.000 0.961 86 E CA 0.662 57.038 56.400 -0.039 0.000 0.823 86 E CB 0.813 30.492 29.700 -0.034 0.000 0.789 86 E HN 0.503 nan 8.360 nan 0.000 0.459 87 V N 2.409 122.309 119.914 -0.022 0.000 2.443 87 V HA 0.277 4.397 4.120 0.000 0.000 0.293 87 V C -0.485 175.633 176.094 0.041 0.000 1.021 87 V CA -0.788 61.514 62.300 0.002 0.000 0.848 87 V CB 1.703 33.532 31.823 0.011 0.000 0.998 87 V HN 0.007 nan 8.190 nan 0.000 0.424 88 V N 6.531 126.472 119.914 0.044 0.000 2.383 88 V HA 0.467 4.587 4.120 0.000 0.000 0.275 88 V C -0.027 176.131 176.094 0.106 0.000 1.036 88 V CA -0.208 62.150 62.300 0.096 0.000 0.889 88 V CB 1.461 33.340 31.823 0.094 0.000 0.985 88 V HN 0.702 nan 8.190 nan 0.000 0.459 89 I N 6.532 127.191 120.570 0.148 0.000 2.428 89 I HA 0.365 4.536 4.170 0.000 0.000 0.279 89 I C 0.223 176.523 176.117 0.305 0.000 1.040 89 I CA -0.559 60.843 61.300 0.170 0.000 1.171 89 I CB 0.897 38.946 38.000 0.082 0.000 1.312 89 I HN 0.650 nan 8.210 nan 0.000 0.470 90 K N 4.428 124.983 120.400 0.260 0.000 2.110 90 K HA 0.400 4.720 4.320 0.000 0.000 0.263 90 K C -0.132 176.640 176.600 0.286 0.000 0.975 90 K CA -0.736 55.699 56.287 0.247 0.000 0.895 90 K CB 1.644 34.239 32.500 0.159 0.000 1.060 90 K HN 0.372 nan 8.250 nan 0.000 0.448 91 H N 3.271 122.333 119.070 -0.013 0.000 2.848 91 H HA -0.021 4.535 4.556 0.000 0.000 0.317 91 H C 0.526 175.819 175.328 -0.059 0.000 1.046 91 H CA 0.192 56.100 56.048 -0.234 0.000 1.470 91 H CB 0.845 30.181 29.762 -0.709 0.000 1.483 91 H HN 0.867 nan 8.280 nan 0.000 0.548 92 N N 4.650 123.374 118.700 0.040 0.000 2.585 92 N HA -0.126 4.614 4.740 0.000 0.000 0.188 92 N C 0.698 176.239 175.510 0.052 0.000 1.102 92 N CA 0.590 53.682 53.050 0.069 0.000 0.920 92 N CB 0.027 38.522 38.487 0.012 0.000 0.963 92 N HN 0.549 nan 8.380 nan 0.000 0.447 93 R N -0.810 119.729 120.500 0.066 0.000 2.393 93 R HA 0.173 4.514 4.340 0.000 0.000 0.244 93 R C -0.331 175.900 176.300 -0.114 0.000 0.920 93 R CA -0.495 55.418 56.100 -0.311 0.000 1.076 93 R CB 0.045 29.582 30.300 -1.272 0.000 1.119 93 R HN 0.109 nan 8.270 nan 0.000 0.524 94 F N 2.293 122.213 119.950 -0.050 0.000 2.443 94 F HA 0.144 4.671 4.527 0.001 0.000 0.353 94 F C 0.268 176.050 175.800 -0.031 0.000 1.101 94 F CA 0.024 58.026 58.000 0.004 0.000 1.226 94 F CB 0.924 39.912 39.000 -0.020 0.000 1.140 94 F HN -0.134 nan 8.300 nan 0.000 0.557 95 T N 2.526 116.411 114.554 -1.116 0.000 2.971 95 T HA 0.246 4.596 4.350 0.000 0.000 0.304 95 T C 0.279 174.297 174.700 -1.136 0.000 1.038 95 T CA -1.004 60.580 62.100 -0.860 0.000 1.007 95 T CB 1.719 70.368 68.868 -0.366 0.000 1.055 95 T HN 0.687 nan 8.240 nan 0.000 0.451 96 K N 1.073 120.993 120.400 -0.799 0.000 2.360 96 K HA -0.065 4.255 4.320 0.000 0.000 0.201 96 K C 1.881 178.355 176.600 -0.210 0.000 1.046 96 K CA 1.358 57.371 56.287 -0.457 0.000 0.945 96 K CB -0.088 32.261 32.500 -0.252 0.000 0.750 96 K HN 0.652 nan 8.250 nan 0.000 0.464 97 E N -0.773 119.280 120.200 -0.245 0.000 2.072 97 E HA -0.115 4.235 4.350 0.000 0.000 0.191 97 E C 1.648 178.146 176.600 -0.169 0.000 0.985 97 E CA 1.876 58.178 56.400 -0.163 0.000 0.801 97 E CB -0.004 29.619 29.700 -0.127 0.000 0.750 97 E HN 0.625 nan 8.360 nan 0.000 0.452 98 T N -4.433 110.008 114.554 -0.188 0.000 2.959 98 T HA 0.030 4.380 4.350 0.000 0.000 0.254 98 T C 0.425 175.044 174.700 -0.136 0.000 1.003 98 T CA -0.261 61.742 62.100 -0.162 0.000 0.950 98 T CB -0.013 68.806 68.868 -0.081 0.000 1.090 98 T HN 0.018 nan 8.240 nan 0.000 0.503 99 Y N 1.417 121.468 120.300 -0.414 0.000 4.272 99 Y HA -0.123 4.428 4.550 0.000 0.000 0.232 99 Y C 0.206 176.144 175.900 0.063 0.000 1.149 99 Y CA 0.150 58.132 58.100 -0.197 0.000 1.961 99 Y CB -2.184 36.027 38.460 -0.414 0.000 1.611 99 Y HN 0.446 nan 8.280 nan 0.000 0.682 100 D N -0.728 119.719 120.400 0.079 0.000 2.283 100 D HA 0.394 5.034 4.640 0.000 0.000 0.248 100 D C 0.466 176.915 176.300 0.247 0.000 1.072 100 D CA 0.087 54.138 54.000 0.086 0.000 0.929 100 D CB 0.209 41.013 40.800 0.006 0.000 1.182 100 D HN 0.014 nan 8.370 nan 0.000 0.433 101 F N -0.037 119.968 119.950 0.092 0.000 3.091 101 F HA -0.228 4.299 4.527 0.000 0.000 0.288 101 F C 0.406 176.134 175.800 -0.119 0.000 0.907 101 F CA 0.369 58.254 58.000 -0.191 0.000 1.028 101 F CB -1.534 37.199 39.000 -0.446 0.000 1.022 101 F HN 0.325 nan 8.300 nan 0.000 0.665 102 D N 2.115 122.606 120.400 0.151 0.000 2.551 102 D HA 0.449 5.089 4.640 0.000 0.000 0.223 102 D C 0.084 176.305 176.300 -0.133 0.000 1.144 102 D CA 0.418 54.416 54.000 -0.004 0.000 1.025 102 D CB -0.028 40.883 40.800 0.186 0.000 1.085 102 D HN 0.469 nan 8.370 nan 0.000 0.506 103 I N 0.575 120.982 120.570 -0.272 0.000 2.918 103 I HA 0.709 4.880 4.170 0.000 0.000 0.301 103 I C -1.983 174.042 176.117 -0.154 0.000 1.312 103 I CA -0.629 60.533 61.300 -0.229 0.000 1.007 103 I CB 1.827 39.567 38.000 -0.435 0.000 1.281 103 I HN 0.250 nan 8.210 nan 0.000 0.440 104 A N 5.020 127.878 122.820 0.064 0.000 2.605 104 A HA 0.736 5.056 4.320 0.000 0.000 0.294 104 A C -2.162 175.612 177.584 0.317 0.000 1.062 104 A CA -0.476 51.710 52.037 0.249 0.000 0.682 104 A CB 1.703 20.777 19.000 0.124 0.000 1.278 104 A HN 0.460 nan 8.150 nan 0.000 0.410 105 V N 1.611 121.737 119.914 0.353 0.000 2.656 105 V HA 0.590 4.710 4.120 0.000 0.000 0.307 105 V C -0.645 175.598 176.094 0.248 0.000 1.051 105 V CA -0.420 62.041 62.300 0.269 0.000 0.893 105 V CB 1.650 33.581 31.823 0.180 0.000 0.999 105 V HN 0.746 nan 8.190 nan 0.000 0.426 106 L N 4.487 125.864 121.223 0.256 0.000 2.329 106 L HA 0.675 5.015 4.340 0.000 0.000 0.279 106 L C -0.069 176.889 176.870 0.147 0.000 1.014 106 L CA -0.576 54.386 54.840 0.203 0.000 0.814 106 L CB 1.763 43.942 42.059 0.200 0.000 1.257 106 L HN 0.559 nan 8.230 nan 0.000 0.424 107 R N 3.310 123.826 120.500 0.025 0.000 2.338 107 R HA 0.632 4.972 4.340 0.000 0.000 0.317 107 R C -1.032 175.199 176.300 -0.115 0.000 0.968 107 R CA -0.593 55.347 56.100 -0.266 0.000 0.849 107 R CB 1.037 31.168 30.300 -0.280 0.000 1.128 107 R HN 0.603 nan 8.270 nan 0.000 0.448 108 L N 4.000 125.174 121.223 -0.083 0.000 2.421 108 L HA 0.261 4.601 4.340 0.000 0.000 0.263 108 L C 1.565 178.501 176.870 0.109 0.000 1.122 108 L CA -0.361 54.499 54.840 0.034 0.000 0.804 108 L CB 1.046 43.114 42.059 0.015 0.000 1.150 108 L HN 0.702 nan 8.230 nan 0.000 0.457 109 K N 0.093 120.552 120.400 0.099 0.000 2.167 109 K HA -0.025 4.295 4.320 0.000 0.000 0.203 109 K C 0.392 177.097 176.600 0.175 0.000 1.052 109 K CA 0.942 57.287 56.287 0.096 0.000 0.956 109 K CB 0.256 32.781 32.500 0.042 0.000 0.735 109 K HN 0.837 nan 8.250 nan 0.000 0.451 110 T N 0.157 114.820 114.554 0.183 0.000 2.863 110 T HA 0.422 4.772 4.350 0.000 0.000 0.285 110 T C -2.842 171.853 174.700 -0.009 0.000 1.009 110 T CA -2.284 59.900 62.100 0.140 0.000 0.989 110 T CB 2.116 71.026 68.868 0.070 0.000 1.004 110 T HN -0.100 nan 8.240 nan 0.000 0.455 111 P HA 0.315 nan 4.420 nan 0.000 0.275 111 P C -0.216 176.824 177.300 -0.434 0.000 1.227 111 P CA -0.527 62.062 63.100 -0.851 0.000 0.781 111 P CB 0.733 31.779 31.700 -1.089 0.000 0.906 112 I N 1.669 121.885 120.570 -0.591 0.000 2.648 112 I HA 0.027 4.197 4.170 0.000 0.000 0.284 112 I C 1.435 177.253 176.117 -0.498 0.000 1.153 112 I CA 0.525 61.538 61.300 -0.478 0.000 1.426 112 I CB 0.402 38.169 38.000 -0.389 0.000 1.381 112 I HN 0.306 nan 8.210 nan 0.000 0.571 113 T N 7.145 121.561 114.554 -0.231 0.000 2.738 113 T HA 0.373 4.724 4.350 0.000 0.000 0.298 113 T C -0.217 174.432 174.700 -0.085 0.000 0.962 113 T CA -0.588 61.368 62.100 -0.239 0.000 0.972 113 T CB -0.204 68.609 68.868 -0.091 0.000 0.928 113 T HN 0.140 nan 8.240 nan 0.000 0.474 114 F N 5.550 125.485 119.950 -0.024 0.000 2.518 114 F HA 0.537 5.064 4.527 0.000 0.000 0.359 114 F C 1.326 177.120 175.800 -0.009 0.000 1.118 114 F CA -0.628 57.364 58.000 -0.013 0.000 1.287 114 F CB 0.341 39.338 39.000 -0.005 0.000 1.132 114 F HN 0.742 nan 8.300 nan 0.000 0.587 115 R N 0.748 121.365 120.500 0.194 0.000 3.304 115 R HA 0.490 4.831 4.340 0.000 0.000 0.262 115 R C -1.326 175.000 176.300 0.042 0.000 0.972 115 R CA -1.235 54.920 56.100 0.092 0.000 0.829 115 R CB 0.453 30.790 30.300 0.063 0.000 1.583 115 R HN 0.321 nan 8.270 nan 0.000 0.422 116 M N 2.721 122.330 119.600 0.015 0.000 2.284 116 M HA 0.150 4.630 4.480 0.000 0.000 0.351 116 M C -0.205 176.077 176.300 -0.031 0.000 1.443 116 M CA 1.030 56.320 55.300 -0.017 0.000 1.031 116 M CB -0.480 32.111 32.600 -0.016 0.000 1.893 116 M HN 0.703 nan 8.290 nan 0.000 0.456 117 N N 1.759 120.412 118.700 -0.078 0.000 2.863 117 N HA -0.148 4.592 4.740 0.000 0.000 0.245 117 N C -1.224 174.235 175.510 -0.086 0.000 1.001 117 N CA 1.007 53.989 53.050 -0.113 0.000 0.901 117 N CB -1.357 37.084 38.487 -0.077 0.000 1.124 117 N HN 0.477 nan 8.380 nan 0.000 0.582 118 V N 0.096 119.991 119.914 -0.032 0.000 2.445 118 V HA 0.829 4.949 4.120 0.000 0.000 0.283 118 V C -0.034 176.083 176.094 0.038 0.000 1.014 118 V CA -0.215 62.112 62.300 0.045 0.000 0.852 118 V CB 1.577 33.483 31.823 0.139 0.000 1.021 118 V HN 0.385 nan 8.190 nan 0.000 0.435 119 A N 6.676 129.443 122.820 -0.088 0.000 2.604 119 A HA 1.000 5.320 4.320 0.000 0.000 0.295 119 A C -3.280 174.197 177.584 -0.179 0.000 1.067 119 A CA -1.302 50.530 52.037 -0.343 0.000 0.683 119 A CB 2.484 21.358 19.000 -0.211 0.000 1.281 119 A HN 0.451 nan 8.150 nan 0.000 0.407 120 P HA 0.545 nan 4.420 nan 0.000 0.279 120 P C -0.277 177.050 177.300 0.046 0.000 1.252 120 P CA -0.036 63.025 63.100 -0.064 0.000 0.811 120 P CB 1.701 33.315 31.700 -0.143 0.000 1.035 121 A N 1.526 124.348 122.820 0.004 0.000 2.279 121 A HA 0.461 4.781 4.320 0.000 0.000 0.303 121 A C 0.078 177.542 177.584 -0.200 0.000 1.108 121 A CA -0.455 51.397 52.037 -0.308 0.000 0.830 121 A CB 0.016 18.718 19.000 -0.496 0.000 1.106 121 A HN 0.632 nan 8.150 nan 0.000 0.493 122 C N 1.183 120.299 119.300 -0.306 0.000 2.536 122 C HA 0.485 4.945 4.460 0.000 0.000 0.396 122 C C 0.851 175.870 174.990 0.047 0.000 1.279 122 C CA -0.319 58.581 59.018 -0.197 0.000 2.148 122 C CB -0.814 26.603 27.740 -0.539 0.000 2.584 122 C HN 0.742 nan 8.230 nan 0.000 0.579 123 L N 1.610 122.908 121.223 0.126 0.000 2.472 123 L HA 0.461 4.801 4.340 0.000 0.000 0.256 123 L C 0.412 177.458 176.870 0.292 0.000 1.111 123 L CA -0.289 54.667 54.840 0.192 0.000 0.800 123 L CB 0.553 42.693 42.059 0.135 0.000 1.286 123 L HN 0.670 nan 8.230 nan 0.000 0.479 124 E N -0.238 120.049 120.200 0.145 0.000 2.227 124 E HA 0.261 4.611 4.350 0.000 0.000 0.268 124 E C 0.021 176.677 176.600 0.093 0.000 0.907 124 E CA -0.699 55.758 56.400 0.095 0.000 0.786 124 E CB 2.549 32.280 29.700 0.051 0.000 1.191 124 E HN 0.387 nan 8.360 nan 0.000 0.411 125 R N 1.741 122.273 120.500 0.054 0.000 2.113 125 R HA -0.221 4.119 4.340 0.000 0.000 0.231 125 R C 0.996 177.287 176.300 -0.016 0.000 1.129 125 R CA 2.290 58.398 56.100 0.014 0.000 0.915 125 R CB -0.142 30.163 30.300 0.008 0.000 0.837 125 R HN 0.555 nan 8.270 nan 0.000 0.430 126 D N -0.537 119.864 120.400 0.001 0.000 2.106 126 D HA -0.226 4.415 4.640 0.000 0.000 0.191 126 D C 1.454 177.740 176.300 -0.024 0.000 0.997 126 D CA 1.468 55.456 54.000 -0.019 0.000 0.834 126 D CB -0.634 40.166 40.800 0.002 0.000 0.956 126 D HN 0.436 nan 8.370 nan 0.000 0.448 127 W N 1.823 123.019 121.300 -0.172 0.000 2.358 127 W HA -0.143 4.518 4.660 0.000 0.000 0.303 127 W C 2.377 178.718 176.519 -0.297 0.000 1.208 127 W CA 2.416 59.619 57.345 -0.237 0.000 1.274 127 W CB -0.437 28.863 29.460 -0.266 0.000 1.138 127 W HN -0.017 nan 8.180 nan 0.000 0.515 128 A N 0.463 123.134 122.820 -0.249 0.000 1.865 128 A HA -0.270 4.051 4.320 0.000 0.000 0.217 128 A C 1.854 179.125 177.584 -0.522 0.000 1.191 128 A CA 2.091 53.824 52.037 -0.507 0.000 0.623 128 A CB -1.021 17.857 19.000 -0.204 0.000 0.826 128 A HN 0.492 nan 8.150 nan 0.000 0.444 129 E N 0.259 120.249 120.200 -0.349 0.000 2.110 129 E HA -0.119 4.231 4.350 0.000 0.000 0.193 129 E C 1.610 177.984 176.600 -0.377 0.000 0.988 129 E CA 1.259 57.456 56.400 -0.339 0.000 0.804 129 E CB -0.214 29.349 29.700 -0.230 0.000 0.745 129 E HN 0.711 nan 8.360 nan 0.000 0.458 130 S N 0.343 115.818 115.700 -0.374 0.000 2.768 130 S HA 0.101 4.572 4.470 0.000 0.000 0.246 130 S C 0.981 175.310 174.600 -0.451 0.000 1.006 130 S CA -0.169 57.825 58.200 -0.343 0.000 1.075 130 S CB -0.550 62.504 63.200 -0.244 0.000 0.786 130 S HN 0.234 nan 8.310 nan 0.000 0.468 131 M N -0.641 118.553 119.600 -0.676 0.000 2.746 131 M HA -0.251 4.230 4.480 0.000 0.000 0.153 131 M C 0.940 176.612 176.300 -1.046 0.000 0.676 131 M CA 1.633 56.272 55.300 -1.102 0.000 0.524 131 M CB -2.382 29.691 32.600 -0.879 0.000 1.929 131 M HN 0.497 nan 8.290 nan 0.000 0.418 132 T N -0.715 113.449 114.554 -0.649 0.000 3.022 132 T HA 0.083 4.434 4.350 0.000 0.000 0.250 132 T C 0.896 175.416 174.700 -0.301 0.000 1.060 132 T CA 0.094 61.933 62.100 -0.435 0.000 1.013 132 T CB 0.277 68.942 68.868 -0.338 0.000 0.982 132 T HN 0.356 nan 8.240 nan 0.000 0.508 133 Q N 1.296 120.930 119.800 -0.277 0.000 2.584 133 Q HA 0.179 4.520 4.340 0.000 0.000 0.235 133 Q C 1.212 177.235 176.000 0.038 0.000 1.079 133 Q CA 0.305 56.065 55.803 -0.072 0.000 0.977 133 Q CB 0.726 29.474 28.738 0.015 0.000 1.293 133 Q HN 0.266 nan 8.270 nan 0.000 0.553 134 K N -0.003 120.440 120.400 0.071 0.000 2.025 134 K HA -0.073 4.248 4.320 0.000 0.000 0.207 134 K C 1.147 177.855 176.600 0.180 0.000 1.049 134 K CA 1.583 57.928 56.287 0.097 0.000 0.933 134 K CB 0.062 32.592 32.500 0.049 0.000 0.714 134 K HN 0.817 nan 8.250 nan 0.000 0.438 135 T N -2.778 111.863 114.554 0.145 0.000 2.831 135 T HA 0.673 5.023 4.350 0.000 0.000 0.287 135 T C -0.054 174.632 174.700 -0.023 0.000 1.070 135 T CA -0.829 61.291 62.100 0.034 0.000 1.010 135 T CB 2.250 71.113 68.868 -0.009 0.000 1.264 135 T HN 0.158 nan 8.240 nan 0.000 0.532 136 G N -0.363 108.293 108.800 -0.240 0.000 2.725 136 G HA2 0.643 4.604 3.960 0.000 0.000 0.288 136 G HA3 0.643 4.604 3.960 0.000 0.000 0.288 136 G C -1.700 172.982 174.900 -0.363 0.000 1.399 136 G CA -0.870 44.018 45.100 -0.352 0.000 0.859 136 G HN 0.723 nan 8.290 nan 0.000 0.479 137 I N 0.773 121.121 120.570 -0.369 0.000 2.433 137 I HA 0.518 4.689 4.170 0.000 0.000 0.292 137 I C -0.391 175.594 176.117 -0.219 0.000 1.001 137 I CA -0.962 60.231 61.300 -0.179 0.000 1.119 137 I CB 1.141 39.170 38.000 0.048 0.000 1.289 137 I HN 0.267 nan 8.210 nan 0.000 0.438 138 V N 6.406 126.262 119.914 -0.098 0.000 2.715 138 V HA 0.833 4.954 4.120 0.000 0.000 0.310 138 V C -0.256 175.867 176.094 0.048 0.000 1.054 138 V CA -0.085 62.236 62.300 0.036 0.000 0.928 138 V CB 2.150 34.080 31.823 0.178 0.000 1.007 138 V HN 0.991 nan 8.190 nan 0.000 0.437 139 S N 3.721 119.462 115.700 0.068 0.000 2.618 139 S HA 1.039 5.510 4.470 0.000 0.000 0.277 139 S C -0.410 174.178 174.600 -0.021 0.000 1.138 139 S CA -0.147 58.048 58.200 -0.008 0.000 0.844 139 S CB 1.810 64.990 63.200 -0.034 0.000 1.127 139 S HN 2.077 nan 8.310 nan 0.000 0.474 140 G N -0.342 108.376 108.800 -0.136 0.000 2.316 140 G HA2 0.435 4.395 3.960 0.000 0.000 0.296 140 G HA3 0.435 4.395 3.960 0.000 0.000 0.296 140 G C -1.308 173.438 174.900 -0.257 0.000 1.399 140 G CA -0.849 44.180 45.100 -0.118 0.000 0.833 140 G HN 0.575 nan 8.290 nan 0.000 0.565 141 F N 1.602 121.546 119.950 -0.010 0.000 2.668 141 F HA 0.419 4.947 4.527 0.000 0.000 0.297 141 F C 1.759 177.558 175.800 -0.002 0.000 1.124 141 F CA 0.143 58.136 58.000 -0.011 0.000 1.353 141 F CB 0.669 39.660 39.000 -0.015 0.000 0.992 141 F HN 0.645 nan 8.300 nan 0.000 0.524 142 G N 0.404 109.273 108.800 0.115 0.000 2.653 142 G HA2 0.224 4.184 3.960 0.000 0.000 0.265 142 G HA3 0.224 4.184 3.960 0.000 0.000 0.265 142 G C 0.184 175.117 174.900 0.055 0.000 1.237 142 G CA -0.766 44.386 45.100 0.087 0.000 0.946 142 G HN 0.163 nan 8.290 nan 0.000 0.522 143 R N -1.064 119.466 120.500 0.050 0.000 2.698 143 R HA 0.088 4.428 4.340 0.000 0.000 0.266 143 R C 1.560 177.843 176.300 -0.028 0.000 1.026 143 R CA 0.794 56.913 56.100 0.032 0.000 1.102 143 R CB 0.242 30.574 30.300 0.052 0.000 0.978 143 R HN 0.668 nan 8.270 nan 0.000 0.436 144 T N -1.863 112.640 114.554 -0.085 0.000 3.065 144 T HA 0.073 4.423 4.350 0.000 0.000 0.252 144 T C 0.466 174.822 174.700 -0.573 0.000 1.099 144 T CA 0.395 62.325 62.100 -0.284 0.000 1.063 144 T CB 0.059 68.742 68.868 -0.308 0.000 0.948 144 T HN 0.505 nan 8.240 nan 0.000 0.506 145 H N -0.315 118.769 119.070 0.024 0.000 3.016 145 H HA 0.360 4.916 4.556 0.000 0.000 0.362 145 H C 0.734 176.076 175.328 0.024 0.000 1.233 145 H CA -0.752 55.308 56.048 0.021 0.000 1.124 145 H CB 2.034 31.807 29.762 0.018 0.000 1.850 145 H HN 0.116 nan 8.280 nan 0.000 0.549 146 E N 1.550 121.840 120.200 0.149 0.000 2.049 146 E HA -0.162 4.188 4.350 0.000 0.000 0.198 146 E C 0.187 176.836 176.600 0.082 0.000 1.007 146 E CA 1.606 58.059 56.400 0.089 0.000 0.809 146 E CB 0.265 30.006 29.700 0.067 0.000 0.749 146 E HN 0.544 nan 8.360 nan 0.000 0.450 150 R N 0.273 120.823 120.500 0.083 0.000 2.691 150 R HA 0.587 4.927 4.340 0.000 0.000 0.259 150 R C 0.279 176.622 176.300 0.072 0.000 1.048 150 R CA -0.524 55.618 56.100 0.070 0.000 1.086 150 R CB 0.685 31.023 30.300 0.063 0.000 1.166 150 R HN 0.553 nan 8.270 nan 0.000 0.526 151 Q N 0.490 120.335 119.800 0.075 0.000 2.373 151 Q HA 0.124 4.464 4.340 0.000 0.000 0.255 151 Q C -0.442 175.612 176.000 0.091 0.000 0.980 151 Q CA 0.072 55.927 55.803 0.087 0.000 0.882 151 Q CB 1.142 29.938 28.738 0.096 0.000 1.249 151 Q HN 0.525 nan 8.270 nan 0.000 0.438 152 S N 0.569 116.331 115.700 0.104 0.000 2.549 152 S HA 0.049 4.520 4.470 0.000 0.000 0.279 152 S C 1.155 175.864 174.600 0.183 0.000 1.321 152 S CA -0.233 58.031 58.200 0.106 0.000 1.054 152 S CB 0.525 63.760 63.200 0.059 0.000 0.899 152 S HN 0.701 nan 8.310 nan 0.000 0.497 153 T N 2.762 117.400 114.554 0.141 0.000 3.088 153 T HA 0.231 4.581 4.350 0.000 0.000 0.259 153 T C 0.570 175.407 174.700 0.229 0.000 1.122 153 T CA 0.112 62.307 62.100 0.159 0.000 1.095 153 T CB 0.007 68.927 68.868 0.086 0.000 0.930 153 T HN 0.404 nan 8.240 nan 0.000 0.508 154 R N 1.105 121.705 120.500 0.167 0.000 2.445 154 R HA 0.491 4.831 4.340 0.000 0.000 0.308 154 R C -0.882 175.352 176.300 -0.111 0.000 0.961 154 R CA -1.108 55.041 56.100 0.081 0.000 0.862 154 R CB 1.691 31.998 30.300 0.011 0.000 1.144 154 R HN 0.222 nan 8.270 nan 0.000 0.447 155 L N 3.218 124.232 121.223 -0.347 0.000 2.462 155 L HA 0.152 4.492 4.340 0.000 0.000 0.272 155 L C -0.260 176.350 176.870 -0.432 0.000 1.166 155 L CA 0.883 55.193 54.840 -0.884 0.000 0.880 155 L CB 0.148 41.679 42.059 -0.879 0.000 1.142 155 L HN 0.425 nan 8.230 nan 0.000 0.473 156 K N 6.134 126.305 120.400 -0.381 0.000 2.281 156 K HA 0.712 5.033 4.320 0.000 0.000 0.242 156 K C -0.830 175.667 176.600 -0.172 0.000 0.971 156 K CA -0.807 55.353 56.287 -0.211 0.000 0.834 156 K CB 2.133 34.546 32.500 -0.146 0.000 1.181 156 K HN 0.737 nan 8.250 nan 0.000 0.435 157 M N 0.622 120.154 119.600 -0.113 0.000 2.530 157 M HA 0.653 5.133 4.480 0.000 0.000 0.307 157 M C -1.670 174.605 176.300 -0.042 0.000 1.161 157 M CA -1.157 54.100 55.300 -0.072 0.000 0.903 157 M CB 1.889 34.447 32.600 -0.071 0.000 1.711 157 M HN 0.459 nan 8.290 nan 0.000 0.451 158 L N 1.592 122.802 121.223 -0.021 0.000 2.470 158 L HA 0.506 4.847 4.340 0.000 0.000 0.268 158 L C -1.149 175.712 176.870 -0.016 0.000 0.964 158 L CA -0.047 54.786 54.840 -0.011 0.000 0.839 158 L CB 2.344 44.405 42.059 0.002 0.000 1.276 158 L HN 0.972 nan 8.230 nan 0.000 0.403 159 E N 3.891 124.084 120.200 -0.012 0.000 2.257 159 E HA 0.505 4.856 4.350 0.000 0.000 0.278 159 E C -1.137 175.446 176.600 -0.029 0.000 1.049 159 E CA -0.477 55.909 56.400 -0.024 0.000 0.876 159 E CB 0.849 30.548 29.700 -0.001 0.000 1.035 159 E HN 0.542 nan 8.360 nan 0.000 0.419 160 V N 2.549 122.419 119.914 -0.073 0.000 2.487 160 V HA 0.556 4.676 4.120 0.000 0.000 0.298 160 V C -2.629 173.406 176.094 -0.098 0.000 1.028 160 V CA -2.800 59.468 62.300 -0.052 0.000 0.860 160 V CB 1.285 33.093 31.823 -0.024 0.000 0.991 160 V HN 0.594 nan 8.190 nan 0.000 0.427 161 P HA 0.268 nan 4.420 nan 0.000 0.271 161 P C -1.030 176.242 177.300 -0.046 0.000 1.218 161 P CA 0.136 63.227 63.100 -0.015 0.000 0.780 161 P CB 0.195 31.915 31.700 0.033 0.000 0.901 162 Y N 0.571 120.869 120.300 -0.004 0.000 2.359 162 Y HA 0.207 4.757 4.550 0.000 0.000 0.330 162 Y C 0.692 176.545 175.900 -0.079 0.000 1.143 162 Y CA 0.333 58.418 58.100 -0.026 0.000 1.318 162 Y CB 0.438 38.845 38.460 -0.088 0.000 1.234 162 Y HN 0.045 nan 8.280 nan 0.000 0.522 163 V N 3.346 123.277 119.914 0.028 0.000 2.483 163 V HA 0.087 4.207 4.120 0.000 0.000 0.295 163 V C -0.307 175.707 176.094 -0.134 0.000 1.035 163 V CA -1.286 60.896 62.300 -0.197 0.000 0.896 163 V CB 1.644 33.090 31.823 -0.628 0.000 0.986 163 V HN 0.722 nan 8.190 nan 0.000 0.447 164 D N 2.704 123.021 120.400 -0.139 0.000 2.586 164 D HA -0.061 4.580 4.640 0.000 0.000 0.234 164 D C 1.334 177.587 176.300 -0.078 0.000 1.132 164 D CA 0.548 54.497 54.000 -0.084 0.000 0.860 164 D CB 0.594 41.357 40.800 -0.061 0.000 1.159 164 D HN 0.527 nan 8.370 nan 0.000 0.490 165 R N 3.422 123.896 120.500 -0.044 0.000 2.081 165 R HA -0.206 4.134 4.340 0.000 0.000 0.235 165 R C 1.833 178.129 176.300 -0.006 0.000 1.131 165 R CA 1.272 57.361 56.100 -0.018 0.000 0.960 165 R CB -0.145 30.148 30.300 -0.012 0.000 0.856 165 R HN 0.592 nan 8.270 nan 0.000 0.436 166 N N -0.050 118.645 118.700 -0.009 0.000 2.084 166 N HA -0.122 4.618 4.740 0.000 0.000 0.190 166 N C 1.475 176.999 175.510 0.022 0.000 1.030 166 N CA 1.851 54.906 53.050 0.007 0.000 0.849 166 N CB -0.128 38.360 38.487 0.002 0.000 1.012 166 N HN 0.112 nan 8.380 nan 0.000 0.423 167 S N 0.057 115.766 115.700 0.015 0.000 2.387 167 S HA -0.151 4.319 4.470 0.000 0.000 0.230 167 S C 2.202 176.865 174.600 0.106 0.000 1.035 167 S CA 1.103 59.335 58.200 0.054 0.000 1.014 167 S CB -0.600 62.623 63.200 0.038 0.000 0.836 167 S HN 0.572 nan 8.310 nan 0.000 0.466 168 C N 1.851 121.178 119.300 0.044 0.000 2.457 168 C HA 0.086 4.547 4.460 0.000 0.000 0.278 168 C C 2.451 177.517 174.990 0.126 0.000 1.309 168 C CA 0.493 59.579 59.018 0.115 0.000 1.735 168 C CB -1.048 26.694 27.740 0.003 0.000 1.992 168 C HN 0.509 nan 8.230 nan 0.000 0.493 169 K N 0.173 120.623 120.400 0.084 0.000 2.147 169 K HA -0.113 4.208 4.320 0.000 0.000 0.205 169 K C 1.995 178.645 176.600 0.084 0.000 1.049 169 K CA 0.939 57.277 56.287 0.086 0.000 0.936 169 K CB -0.363 32.173 32.500 0.060 0.000 0.722 169 K HN 0.416 nan 8.250 nan 0.000 0.446 170 L N 1.476 122.746 121.223 0.078 0.000 2.056 170 L HA -0.139 4.201 4.340 0.000 0.000 0.207 170 L C 2.287 179.200 176.870 0.071 0.000 1.078 170 L CA 2.177 57.056 54.840 0.065 0.000 0.749 170 L CB -0.996 41.100 42.059 0.062 0.000 0.901 170 L HN 0.179 nan 8.230 nan 0.000 0.433 171 S N -1.943 113.822 115.700 0.109 0.000 2.489 171 S HA -0.038 4.432 4.470 0.000 0.000 0.228 171 S C 1.265 175.917 174.600 0.088 0.000 0.995 171 S CA 0.258 58.513 58.200 0.092 0.000 0.934 171 S CB -0.322 62.952 63.200 0.123 0.000 0.771 171 S HN 0.388 nan 8.310 nan 0.000 0.522 172 S N 1.771 117.546 115.700 0.125 0.000 2.499 172 S HA 0.410 4.880 4.470 0.000 0.000 0.279 172 S C 0.925 175.579 174.600 0.090 0.000 1.219 172 S CA -0.263 58.039 58.200 0.172 0.000 1.062 172 S CB 0.985 64.350 63.200 0.274 0.000 0.978 172 S HN 0.526 nan 8.310 nan 0.000 0.489 173 S N 3.951 119.644 115.700 -0.012 0.000 2.631 173 S HA 0.323 4.793 4.470 0.000 0.000 0.217 173 S C -0.207 174.130 174.600 -0.439 0.000 0.958 173 S CA -0.317 57.734 58.200 -0.247 0.000 0.920 173 S CB -0.444 62.525 63.200 -0.386 0.000 0.776 173 S HN 0.511 nan 8.310 nan 0.000 0.517 174 F N 0.981 120.981 119.950 0.084 0.000 2.551 174 F HA 0.550 5.077 4.527 0.000 0.000 0.316 174 F C 0.141 176.009 175.800 0.112 0.000 1.089 174 F CA -1.875 56.139 58.000 0.023 0.000 0.915 174 F CB 1.134 40.052 39.000 -0.136 0.000 1.186 174 F HN -0.058 nan 8.300 nan 0.000 0.456 175 I N 4.486 125.202 120.570 0.244 0.000 2.752 175 I HA -0.026 4.144 4.170 0.000 0.000 0.289 175 I C -0.219 176.046 176.117 0.247 0.000 1.197 175 I CA 0.312 61.722 61.300 0.183 0.000 1.432 175 I CB 0.160 38.226 38.000 0.110 0.000 1.359 175 I HN 0.238 nan 8.210 nan 0.000 0.571 176 I N 6.534 127.229 120.570 0.207 0.000 2.287 176 I HA 0.116 4.286 4.170 0.000 0.000 0.290 176 I C 0.913 177.100 176.117 0.118 0.000 1.069 176 I CA -0.181 61.240 61.300 0.201 0.000 1.237 176 I CB 0.320 38.407 38.000 0.145 0.000 1.418 176 I HN 0.614 nan 8.210 nan 0.000 0.481 177 T N 2.747 117.364 114.554 0.105 0.000 2.788 177 T HA 0.123 4.473 4.350 0.000 0.000 0.287 177 T C 1.058 175.758 174.700 -0.001 0.000 1.007 177 T CA -0.437 61.680 62.100 0.028 0.000 1.005 177 T CB 1.262 70.113 68.868 -0.029 0.000 1.012 177 T HN 0.473 nan 8.240 nan 0.000 0.530 178 Q N 0.505 120.277 119.800 -0.047 0.000 2.364 178 Q HA -0.055 4.285 4.340 0.000 0.000 0.209 178 Q C 1.234 177.173 176.000 -0.100 0.000 0.977 178 Q CA 0.876 56.641 55.803 -0.064 0.000 0.885 178 Q CB -0.232 28.458 28.738 -0.080 0.000 0.941 178 Q HN 0.624 nan 8.270 nan 0.000 0.464 179 N N -0.138 118.479 118.700 -0.138 0.000 2.322 179 N HA 0.114 4.855 4.740 0.000 0.000 0.194 179 N C 0.168 175.697 175.510 0.032 0.000 1.126 179 N CA 0.327 53.290 53.050 -0.146 0.000 0.845 179 N CB 0.401 38.751 38.487 -0.228 0.000 0.976 179 N HN 0.274 nan 8.380 nan 0.000 0.475 180 M N 0.091 119.724 119.600 0.056 0.000 2.644 180 M HA 0.491 4.971 4.480 0.000 0.000 0.304 180 M C -0.968 175.413 176.300 0.134 0.000 1.215 180 M CA -1.092 54.252 55.300 0.074 0.000 0.871 180 M CB 2.435 35.081 32.600 0.077 0.000 1.740 180 M HN -0.079 nan 8.290 nan 0.000 0.464 181 F N -0.809 119.146 119.950 0.008 0.000 2.643 181 F HA 0.905 5.432 4.527 0.000 0.000 0.314 181 F C -1.671 174.130 175.800 0.002 0.000 1.096 181 F CA -1.350 56.644 58.000 -0.010 0.000 0.953 181 F CB 1.005 39.995 39.000 -0.017 0.000 1.345 181 F HN 0.597 nan 8.300 nan 0.000 0.468 182 C N 1.925 121.358 119.300 0.222 0.000 2.507 182 C HA 1.014 5.474 4.460 0.000 0.000 0.319 182 C C -0.008 175.071 174.990 0.147 0.000 1.208 182 C CA -0.321 58.734 59.018 0.062 0.000 1.619 182 C CB 0.491 28.203 27.740 -0.047 0.000 2.230 182 C HN 1.165 nan 8.230 nan 0.000 0.492 183 A N 1.592 124.484 122.820 0.119 0.000 2.587 183 A HA 1.030 5.351 4.320 0.000 0.000 0.293 183 A C -0.064 177.622 177.584 0.169 0.000 1.087 183 A CA 0.355 52.433 52.037 0.067 0.000 0.692 183 A CB 1.313 20.260 19.000 -0.087 0.000 1.291 183 A HN 2.447 nan 8.150 nan 0.000 0.407 184 G N -0.456 108.421 108.800 0.129 0.000 2.250 184 G HA2 0.332 4.292 3.960 0.000 0.000 0.189 184 G HA3 0.332 4.292 3.960 0.000 0.000 0.189 184 G C 1.144 176.188 174.900 0.240 0.000 1.298 184 G CA 0.888 46.106 45.100 0.198 0.000 1.246 184 G HN 2.308 nan 8.290 nan 0.000 0.513 185 T N -0.422 114.114 114.554 -0.030 0.000 2.840 185 T HA -0.304 4.046 4.350 0.000 0.000 0.255 185 T C 1.238 175.934 174.700 -0.005 0.000 1.037 185 T CA 2.431 64.516 62.100 -0.024 0.000 1.162 185 T CB -0.877 67.987 68.868 -0.008 0.000 0.833 185 T HN 0.775 nan 8.240 nan 0.000 0.486 186 K N 1.724 122.133 120.400 0.014 0.000 2.561 186 K HA 0.033 4.353 4.320 0.000 0.000 0.280 186 K C 0.148 176.760 176.600 0.020 0.000 0.975 186 K CA 0.163 56.463 56.287 0.021 0.000 1.024 186 K CB 0.159 32.678 32.500 0.031 0.000 0.883 186 K HN 0.281 nan 8.250 nan 0.000 0.496 187 Q N 2.919 122.734 119.800 0.024 0.000 3.254 187 Q HA 0.090 4.430 4.340 0.000 0.000 0.315 187 Q C -1.065 174.951 176.000 0.027 0.000 1.405 187 Q CA 0.549 56.370 55.803 0.030 0.000 0.966 187 Q CB 0.059 28.825 28.738 0.047 0.000 1.706 187 Q HN 0.333 nan 8.270 nan 0.000 0.525 188 E N 0.433 120.649 120.200 0.025 0.000 2.278 188 E HA 0.493 4.844 4.350 0.000 0.000 0.272 188 E C -1.274 175.347 176.600 0.035 0.000 0.890 188 E CA -0.541 55.873 56.400 0.022 0.000 0.770 188 E CB 1.824 31.538 29.700 0.024 0.000 1.212 188 E HN 0.104 nan 8.360 nan 0.000 0.415 189 D N 0.736 121.154 120.400 0.031 0.000 2.764 189 D HA 0.438 5.078 4.640 0.000 0.000 0.293 189 D C -1.398 174.925 176.300 0.039 0.000 1.287 189 D CA -0.331 53.698 54.000 0.049 0.000 0.768 189 D CB 1.388 42.207 40.800 0.032 0.000 1.288 189 D HN 0.430 nan 8.370 nan 0.000 0.426 190 A N -0.151 122.698 122.820 0.049 0.000 2.267 190 A HA 0.732 5.052 4.320 0.000 0.000 0.271 190 A C 0.127 177.714 177.584 0.005 0.000 1.131 190 A CA 0.052 52.109 52.037 0.032 0.000 0.818 190 A CB 0.483 19.491 19.000 0.014 0.000 1.118 190 A HN 0.751 nan 8.150 nan 0.000 0.501 191 C N -2.275 117.032 119.300 0.012 0.000 3.284 191 C HA 0.549 5.009 4.460 0.000 0.000 0.348 191 C C -0.697 174.321 174.990 0.046 0.000 1.448 191 C CA -0.516 58.516 59.018 0.023 0.000 1.223 191 C CB 0.882 28.634 27.740 0.020 0.000 1.588 191 C HN 1.136 nan 8.230 nan 0.000 0.451 192 Q N 0.944 120.780 119.800 0.060 0.000 2.269 192 Q HA 0.415 4.755 4.340 0.000 0.000 0.300 192 Q C 0.983 177.039 176.000 0.094 0.000 1.070 192 Q CA 2.434 58.288 55.803 0.086 0.000 0.957 192 Q CB 0.073 28.860 28.738 0.082 0.000 1.131 192 Q HN 2.059 nan 8.270 nan 0.000 0.377 193 G N 3.943 112.812 108.800 0.115 0.000 2.232 193 G HA2 -0.212 3.748 3.960 0.000 0.000 0.226 193 G HA3 -0.212 3.748 3.960 0.000 0.000 0.226 193 G C 0.453 175.408 174.900 0.093 0.000 0.996 193 G CA 0.207 45.373 45.100 0.111 0.000 0.626 193 G HN 0.670 nan 8.290 nan 0.000 0.509 194 D N 1.004 121.455 120.400 0.085 0.000 2.350 194 D HA 0.206 4.846 4.640 0.000 0.000 0.213 194 D C 1.253 177.595 176.300 0.070 0.000 1.031 194 D CA 0.578 54.623 54.000 0.074 0.000 0.861 194 D CB 0.213 41.048 40.800 0.058 0.000 0.926 194 D HN 0.340 nan 8.370 nan 0.000 0.520 195 S N -0.432 115.320 115.700 0.085 0.000 2.558 195 S HA 0.277 4.748 4.470 0.000 0.000 0.293 195 S C 1.549 176.148 174.600 -0.001 0.000 1.292 195 S CA 0.838 59.096 58.200 0.097 0.000 1.063 195 S CB 0.909 64.233 63.200 0.207 0.000 0.831 195 S HN 0.478 nan 8.310 nan 0.000 0.499 196 G N 2.307 111.116 108.800 0.016 0.000 2.225 196 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 196 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 196 G C 0.485 175.418 174.900 0.055 0.000 0.988 196 G CA 0.037 45.130 45.100 -0.011 0.000 0.625 196 G HN 1.123 nan 8.290 nan 0.000 0.527 197 G N 0.713 109.563 108.800 0.084 0.000 2.683 197 G HA2 0.550 4.511 3.960 0.000 0.000 0.260 197 G HA3 0.550 4.511 3.960 0.000 0.000 0.260 197 G C -1.860 173.155 174.900 0.191 0.000 1.238 197 G CA -0.092 45.084 45.100 0.127 0.000 0.934 197 G HN 0.383 nan 8.290 nan 0.000 0.534 198 P HA 0.171 nan 4.420 nan 0.000 0.286 198 P C -1.127 176.337 177.300 0.274 0.000 1.261 198 P CA -0.195 63.055 63.100 0.250 0.000 0.821 198 P CB 1.466 33.336 31.700 0.284 0.000 1.013 199 H N 2.716 121.891 119.070 0.175 0.000 2.800 199 H HA 0.443 4.999 4.556 0.001 0.000 0.322 199 H C -1.304 174.082 175.328 0.096 0.000 0.979 199 H CA -0.653 55.458 56.048 0.105 0.000 1.277 199 H CB 1.254 31.039 29.762 0.038 0.000 1.484 199 H HN 0.216 nan 8.280 nan 0.000 0.512 200 V N 2.670 122.550 119.914 -0.057 0.000 2.864 200 V HA 0.700 4.820 4.120 0.000 0.000 0.314 200 V C -0.295 175.811 176.094 0.019 0.000 1.073 200 V CA -0.742 61.580 62.300 0.036 0.000 0.956 200 V CB 1.883 33.673 31.823 -0.055 0.000 1.023 200 V HN 0.710 nan 8.190 nan 0.000 0.435 201 T N 2.900 117.532 114.554 0.130 0.000 2.841 201 T HA 0.550 4.900 4.350 0.000 0.000 0.283 201 T C -0.390 174.376 174.700 0.110 0.000 1.000 201 T CA -0.471 61.702 62.100 0.121 0.000 0.977 201 T CB 1.516 70.478 68.868 0.157 0.000 0.979 201 T HN 0.932 nan 8.240 nan 0.000 0.446 202 R N 2.343 122.829 120.500 -0.023 0.000 2.349 202 R HA 0.568 4.908 4.340 0.000 0.000 0.299 202 R C -1.564 174.763 176.300 0.044 0.000 1.027 202 R CA -0.518 55.427 56.100 -0.259 0.000 0.958 202 R CB 0.482 30.450 30.300 -0.552 0.000 1.047 202 R HN 0.578 nan 8.270 nan 0.000 0.468 203 F N 4.532 124.470 119.950 -0.021 0.000 2.671 203 F HA 0.267 4.794 4.527 0.001 0.000 0.332 203 F C -0.614 175.243 175.800 0.095 0.000 1.189 203 F CA -0.676 57.377 58.000 0.088 0.000 0.988 203 F CB 1.078 40.220 39.000 0.236 0.000 1.258 203 F HN 0.697 nan 8.300 nan 0.000 0.471 204 K N 5.589 125.717 120.400 -0.453 0.000 3.278 204 K HA -0.242 4.078 4.320 0.000 0.000 0.270 204 K C -0.431 176.107 176.600 -0.103 0.000 0.955 204 K CA 1.136 57.242 56.287 -0.301 0.000 0.723 204 K CB -1.091 31.218 32.500 -0.319 0.000 1.382 204 K HN 0.874 nan 8.250 nan 0.000 0.461 205 D N -1.997 118.332 120.400 -0.119 0.000 3.012 205 D HA -0.138 4.502 4.640 0.000 0.000 0.222 205 D C -0.501 175.784 176.300 -0.025 0.000 1.167 205 D CA 1.882 55.845 54.000 -0.061 0.000 0.854 205 D CB -1.116 39.692 40.800 0.012 0.000 1.107 205 D HN 0.450 nan 8.370 nan 0.000 0.421 206 T N 0.541 115.046 114.554 -0.081 0.000 2.841 206 T HA 0.431 4.782 4.350 0.000 0.000 0.285 206 T C -0.396 174.170 174.700 -0.223 0.000 0.991 206 T CA -0.508 61.549 62.100 -0.073 0.000 0.966 206 T CB 1.054 69.906 68.868 -0.026 0.000 0.962 206 T HN -0.105 nan 8.240 nan 0.000 0.438 207 Y N 2.383 122.526 120.300 -0.262 0.000 2.326 207 Y HA 0.579 5.130 4.550 0.000 0.000 0.337 207 Y C -0.225 175.348 175.900 -0.545 0.000 1.023 207 Y CA -1.160 56.744 58.100 -0.327 0.000 1.143 207 Y CB 0.508 38.610 38.460 -0.598 0.000 1.183 207 Y HN 0.525 nan 8.280 nan 0.000 0.485 208 F N 1.422 121.333 119.950 -0.064 0.000 2.469 208 F HA 0.497 5.024 4.527 0.000 0.000 0.332 208 F C -0.251 175.522 175.800 -0.044 0.000 1.103 208 F CA -1.425 56.553 58.000 -0.037 0.000 0.979 208 F CB 1.171 40.218 39.000 0.078 0.000 1.137 208 F HN 0.065 nan 8.300 nan 0.000 0.463 209 V N 2.117 122.105 119.914 0.123 0.000 2.529 209 V HA 0.117 4.237 4.120 0.000 0.000 0.292 209 V C 0.670 176.890 176.094 0.211 0.000 1.028 209 V CA 0.665 63.041 62.300 0.126 0.000 1.074 209 V CB 0.410 32.306 31.823 0.121 0.000 0.958 209 V HN 1.043 nan 8.190 nan 0.000 0.481 210 T N 0.325 115.041 114.554 0.269 0.000 2.986 210 T HA 0.490 4.840 4.350 0.000 0.000 0.264 210 T C 0.550 175.443 174.700 0.320 0.000 0.964 210 T CA 0.386 62.635 62.100 0.249 0.000 0.895 210 T CB 0.775 69.791 68.868 0.247 0.000 1.163 210 T HN 1.046 nan 8.240 nan 0.000 0.517 211 G N 0.575 109.612 108.800 0.394 0.000 2.623 211 G HA2 0.640 4.600 3.960 0.000 0.000 0.290 211 G HA3 0.640 4.600 3.960 0.000 0.000 0.290 211 G C -2.118 172.996 174.900 0.356 0.000 1.437 211 G CA -0.964 44.374 45.100 0.398 0.000 0.798 211 G HN 0.309 nan 8.290 nan 0.000 0.488 212 I N 0.722 121.478 120.570 0.309 0.000 2.436 212 I HA 0.286 4.456 4.170 0.000 0.000 0.289 212 I C 0.099 176.360 176.117 0.241 0.000 1.010 212 I CA -1.116 60.340 61.300 0.260 0.000 1.098 212 I CB 2.266 40.379 38.000 0.188 0.000 1.266 212 I HN 0.175 nan 8.210 nan 0.000 0.434 213 V N 5.257 125.304 119.914 0.222 0.000 2.475 213 V HA -0.057 4.063 4.120 0.000 0.000 0.292 213 V C 0.920 177.010 176.094 -0.007 0.000 1.003 213 V CA 0.788 63.086 62.300 -0.003 0.000 1.120 213 V CB 0.650 32.507 31.823 0.055 0.000 0.937 213 V HN 0.973 nan 8.190 nan 0.000 0.476 214 S N 5.245 120.856 115.700 -0.147 0.000 2.877 214 S HA 0.341 4.811 4.470 0.000 0.000 0.230 214 S C 0.066 174.816 174.600 0.251 0.000 0.999 214 S CA 0.106 58.399 58.200 0.156 0.000 0.866 214 S CB 0.470 63.782 63.200 0.186 0.000 0.819 214 S HN 0.885 nan 8.310 nan 0.000 0.607 215 W N -0.489 120.700 121.300 -0.185 0.000 2.895 215 W HA 0.612 5.273 4.660 0.001 0.000 0.377 215 W C -0.814 175.569 176.519 -0.226 0.000 1.191 215 W CA -0.582 56.624 57.345 -0.231 0.000 1.179 215 W CB 0.377 29.615 29.460 -0.371 0.000 1.469 215 W HN 0.537 nan 8.180 nan 0.000 0.577 216 G N 0.500 109.385 108.800 0.143 0.000 2.633 216 G HA2 0.336 4.296 3.960 0.000 0.000 0.299 216 G HA3 0.336 4.296 3.960 0.000 0.000 0.299 216 G C -1.862 173.145 174.900 0.177 0.000 1.501 216 G CA -0.977 44.131 45.100 0.015 0.000 0.887 216 G HN 0.416 nan 8.290 nan 0.000 0.561 217 E N 1.071 121.401 120.200 0.216 0.000 2.081 217 E HA 0.422 4.772 4.350 0.000 0.000 0.270 217 E C 1.081 177.736 176.600 0.093 0.000 1.180 217 E CA 1.008 57.527 56.400 0.199 0.000 0.926 217 E CB 0.592 30.431 29.700 0.231 0.000 1.035 217 E HN 1.451 nan 8.360 nan 0.000 0.418 221 A N 2.010 124.833 122.820 0.006 0.000 2.979 221 A HA -0.229 4.092 4.320 0.000 0.000 0.260 221 A C 1.281 178.857 177.584 -0.014 0.000 1.282 221 A CA 1.915 53.954 52.037 0.003 0.000 0.971 221 A CB -1.489 17.524 19.000 0.021 0.000 1.124 221 A HN 0.925 nan 8.150 nan 0.000 0.826 222 R N -0.742 119.745 120.500 -0.021 0.000 0.636 222 R HA 0.268 4.609 4.340 0.000 0.000 0.050 222 R C 1.933 178.189 176.300 -0.072 0.000 0.437 222 R CA 0.612 56.693 56.100 -0.032 0.000 2.156 222 R CB -0.704 29.583 30.300 -0.021 0.000 0.476 222 R HN 1.498 nan 8.270 nan 0.000 0.806 223 G N 1.466 110.151 108.800 -0.191 0.000 2.424 223 G HA2 -0.300 3.660 3.960 0.000 0.000 0.323 223 G HA3 -0.300 3.660 3.960 0.000 0.000 0.323 223 G C -0.301 174.428 174.900 -0.286 0.000 0.949 223 G CA 1.184 46.153 45.100 -0.217 0.000 0.769 223 G HN 0.162 nan 8.290 nan 0.000 0.512 224 K N -1.251 118.918 120.400 -0.384 0.000 2.464 224 K HA 0.596 4.916 4.320 0.000 0.000 0.253 224 K C -0.990 175.349 176.600 -0.435 0.000 0.933 224 K CA -0.811 55.295 56.287 -0.301 0.000 0.801 224 K CB 1.744 34.179 32.500 -0.108 0.000 1.271 224 K HN 0.096 nan 8.250 nan 0.000 0.430 225 Y N -0.886 119.396 120.300 -0.030 0.000 2.621 225 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 225 Y C 1.135 176.962 175.900 -0.120 0.000 1.074 225 Y CA -0.890 57.184 58.100 -0.042 0.000 1.149 225 Y CB 1.404 39.850 38.460 -0.024 0.000 1.302 225 Y HN 0.692 nan 8.280 nan 0.000 0.501 226 G N 1.342 110.205 108.800 0.105 0.000 2.415 226 G HA2 0.506 4.466 3.960 0.000 0.000 0.269 226 G HA3 0.506 4.466 3.960 0.000 0.000 0.269 226 G C -0.975 173.739 174.900 -0.311 0.000 1.209 226 G CA -0.390 44.635 45.100 -0.125 0.000 0.835 226 G HN 0.330 nan 8.290 nan 0.000 0.534 227 I N 1.663 121.772 120.570 -0.769 0.000 2.362 227 I HA 0.358 4.529 4.170 0.000 0.000 0.289 227 I C -0.982 174.576 176.117 -0.932 0.000 0.994 227 I CA -1.180 59.571 61.300 -0.916 0.000 1.158 227 I CB 0.960 37.895 38.000 -1.774 0.000 1.315 227 I HN 0.345 nan 8.210 nan 0.000 0.451 228 Y N 2.803 122.662 120.300 -0.735 0.000 2.485 228 Y HA 0.416 4.966 4.550 0.000 0.000 0.345 228 Y C 0.879 176.477 175.900 -0.503 0.000 0.998 228 Y CA -0.930 56.759 58.100 -0.686 0.000 1.059 228 Y CB 1.564 39.336 38.460 -1.146 0.000 1.234 228 Y HN 0.408 nan 8.280 nan 0.000 0.461 229 T N 2.431 116.983 114.554 -0.002 0.000 2.901 229 T HA 0.085 4.435 4.350 0.000 0.000 0.301 229 T C -0.003 174.855 174.700 0.263 0.000 1.012 229 T CA -0.575 61.619 62.100 0.158 0.000 1.135 229 T CB 0.213 69.215 68.868 0.223 0.000 0.936 229 T HN 0.397 nan 8.240 nan 0.000 0.539 230 K N 3.846 124.438 120.400 0.320 0.000 2.220 230 K HA 0.206 4.526 4.320 0.000 0.000 0.283 230 K C 1.082 177.833 176.600 0.251 0.000 1.098 230 K CA -0.342 56.159 56.287 0.356 0.000 0.928 230 K CB -0.083 32.532 32.500 0.191 0.000 1.214 230 K HN 0.375 nan 8.250 nan 0.000 0.442 231 V N 2.778 122.877 119.914 0.308 0.000 2.380 231 V HA -0.311 3.809 4.120 0.000 0.000 0.251 231 V C 2.268 178.476 176.094 0.191 0.000 1.063 231 V CA 2.461 64.944 62.300 0.305 0.000 1.055 231 V CB -0.917 31.070 31.823 0.273 0.000 0.657 231 V HN 0.948 nan 8.190 nan 0.000 0.455 232 T N -1.061 113.540 114.554 0.079 0.000 2.946 232 T HA -0.123 4.227 4.350 0.000 0.000 0.271 232 T C 1.589 176.259 174.700 -0.051 0.000 1.104 232 T CA 1.341 63.447 62.100 0.010 0.000 1.114 232 T CB -0.393 68.439 68.868 -0.060 0.000 0.867 232 T HN 0.528 nan 8.240 nan 0.000 0.513 233 A N -0.287 122.423 122.820 -0.182 0.000 2.251 233 A HA 0.519 4.839 4.320 0.000 0.000 0.209 233 A C 1.022 178.277 177.584 -0.548 0.000 1.187 233 A CA -0.117 51.663 52.037 -0.429 0.000 0.823 233 A CB -0.373 18.215 19.000 -0.687 0.000 0.846 233 A HN 0.526 nan 8.150 nan 0.000 0.486 234 F N -1.480 118.572 119.950 0.170 0.000 2.825 234 F HA 0.318 4.846 4.527 0.000 0.000 0.322 234 F C 1.191 177.178 175.800 0.312 0.000 1.127 234 F CA -0.689 57.476 58.000 0.274 0.000 1.164 234 F CB -0.245 38.919 39.000 0.272 0.000 1.101 234 F HN 0.033 nan 8.300 nan 0.000 0.529 235 L N -0.205 121.211 121.223 0.322 0.000 2.127 235 L HA -0.211 4.129 4.340 0.000 0.000 0.211 235 L C 2.483 179.484 176.870 0.218 0.000 1.089 235 L CA 1.243 56.229 54.840 0.243 0.000 0.757 235 L CB -0.351 41.800 42.059 0.154 0.000 0.899 235 L HN 0.003 nan 8.230 nan 0.000 0.434 236 K N -0.858 119.681 120.400 0.231 0.000 2.031 236 K HA -0.196 4.125 4.320 0.000 0.000 0.205 236 K C 1.823 178.554 176.600 0.219 0.000 1.049 236 K CA 1.292 57.689 56.287 0.184 0.000 0.939 236 K CB -0.575 32.028 32.500 0.172 0.000 0.717 236 K HN 0.345 nan 8.250 nan 0.000 0.438 237 W N 2.103 123.509 121.300 0.177 0.000 2.338 237 W HA -0.142 4.518 4.660 0.000 0.000 0.304 237 W C 1.759 178.339 176.519 0.103 0.000 1.212 237 W CA 1.403 58.846 57.345 0.163 0.000 1.264 237 W CB -0.250 29.389 29.460 0.298 0.000 1.142 237 W HN -0.054 nan 8.180 nan 0.000 0.512 238 I N 0.245 120.996 120.570 0.301 0.000 2.179 238 I HA -0.322 3.848 4.170 0.000 0.000 0.242 238 I C 2.187 178.229 176.117 -0.125 0.000 1.088 238 I CA 1.780 63.132 61.300 0.088 0.000 1.357 238 I CB -0.726 37.414 38.000 0.233 0.000 1.051 238 I HN -0.112 nan 8.210 nan 0.000 0.409 239 D N 0.576 120.948 120.400 -0.048 0.000 2.123 239 D HA -0.225 4.415 4.640 0.000 0.000 0.196 239 D C 2.179 178.372 176.300 -0.178 0.000 0.992 239 D CA 1.254 55.195 54.000 -0.097 0.000 0.833 239 D CB -0.319 40.465 40.800 -0.026 0.000 0.954 239 D HN 0.287 nan 8.370 nan 0.000 0.455 240 R N 0.736 121.123 120.500 -0.187 0.000 2.081 240 R HA -0.068 4.272 4.340 0.000 0.000 0.235 240 R C 2.048 178.136 176.300 -0.353 0.000 1.131 240 R CA 1.472 57.433 56.100 -0.233 0.000 0.960 240 R CB -0.046 30.128 30.300 -0.211 0.000 0.856 240 R HN -0.069 nan 8.270 nan 0.000 0.436 241 S N 0.114 115.485 115.700 -0.548 0.000 2.481 241 S HA 0.001 4.471 4.470 0.000 0.000 0.231 241 S C 1.596 175.918 174.600 -0.463 0.000 0.996 241 S CA 0.970 58.820 58.200 -0.583 0.000 0.942 241 S CB 0.065 62.710 63.200 -0.924 0.000 0.768 241 S HN 0.371 nan 8.310 nan 0.000 0.520 242 M N 0.308 119.579 119.600 -0.547 0.000 2.510 242 M HA 0.146 4.626 4.480 0.000 0.000 0.256 242 M C 1.187 177.204 176.300 -0.471 0.000 1.132 242 M CA 0.723 55.469 55.300 -0.923 0.000 1.105 242 M CB 0.004 32.119 32.600 -0.809 0.000 1.375 242 M HN 0.033 nan 8.290 nan 0.000 0.477 243 K N 0.257 120.505 120.400 -0.253 0.000 2.437 243 K HA 0.150 4.470 4.320 0.000 0.000 0.198 243 K C -0.138 176.417 176.600 -0.076 0.000 1.024 243 K CA 0.345 56.559 56.287 -0.122 0.000 1.148 243 K CB 0.309 32.749 32.500 -0.100 0.000 0.860 243 K HN 0.180 nan 8.250 nan 0.000 0.515 244 T N 0.000 114.513 114.554 -0.069 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 244 T CB 0.000 68.829 68.868 -0.066 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658