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 2p95_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 0.000 176.079 176.117 -0.063 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 4.507 124.392 119.914 -0.049 0.000 2.435 17 V HA 0.874 4.994 4.120 0.000 0.000 0.290 17 V C 0.858 176.924 176.094 -0.046 0.000 1.030 17 V CA 0.680 62.934 62.300 -0.076 0.000 0.881 17 V CB 0.945 32.746 31.823 -0.036 0.000 0.983 17 V HN 1.212 nan 8.190 nan 0.000 0.445 18 G N 3.851 112.616 108.800 -0.058 0.000 2.539 18 G HA2 0.288 4.249 3.960 0.000 0.000 0.256 18 G HA3 0.288 4.249 3.960 0.000 0.000 0.256 18 G C 0.680 175.561 174.900 -0.031 0.000 1.233 18 G CA -0.162 44.922 45.100 -0.027 0.000 0.936 18 G HN 2.394 nan 8.290 nan 0.000 0.571 19 G N -1.970 106.820 108.800 -0.017 0.000 2.601 19 G HA2 0.261 4.221 3.960 0.000 0.000 0.261 19 G HA3 0.261 4.221 3.960 0.000 0.000 0.261 19 G C -0.117 174.766 174.900 -0.029 0.000 1.289 19 G CA 1.338 46.426 45.100 -0.021 0.000 0.920 19 G HN 1.719 nan 8.290 nan 0.000 0.571 20 Q N -0.415 119.362 119.800 -0.039 0.000 2.605 20 Q HA 0.490 4.830 4.340 0.000 0.000 0.296 20 Q C -0.429 175.530 176.000 -0.069 0.000 1.056 20 Q CA -0.814 54.962 55.803 -0.045 0.000 0.778 20 Q CB 1.355 30.072 28.738 -0.035 0.000 1.497 20 Q HN 0.752 nan 8.270 nan 0.000 0.443 21 E N 0.368 120.526 120.200 -0.070 0.000 2.338 21 E HA 0.187 4.537 4.350 0.000 0.000 0.272 21 E C -0.658 175.880 176.600 -0.103 0.000 1.029 21 E CA -0.173 56.172 56.400 -0.093 0.000 0.872 21 E CB 0.824 30.479 29.700 -0.074 0.000 1.015 21 E HN 0.391 nan 8.360 nan 0.000 0.417 22 C N 5.123 124.339 119.300 -0.140 0.000 2.566 22 C HA 0.141 4.601 4.460 0.000 0.000 0.393 22 C C 0.595 175.508 174.990 -0.128 0.000 1.309 22 C CA -0.743 58.185 59.018 -0.149 0.000 1.801 22 C CB -0.702 26.919 27.740 -0.200 0.000 2.493 22 C HN 0.504 nan 8.230 nan 0.000 0.575 23 K N 1.756 122.089 120.400 -0.112 0.000 2.102 23 K HA 0.182 4.502 4.320 0.000 0.000 0.244 23 K C -0.028 176.507 176.600 -0.107 0.000 1.021 23 K CA -0.511 55.721 56.287 -0.091 0.000 0.913 23 K CB 0.355 32.813 32.500 -0.070 0.000 1.062 23 K HN 0.613 nan 8.250 nan 0.000 0.485 24 D N 0.185 120.535 120.400 -0.084 0.000 2.570 24 D HA 0.056 4.696 4.640 0.000 0.000 0.243 24 D C 1.016 177.248 176.300 -0.113 0.000 1.171 24 D CA 2.033 55.981 54.000 -0.087 0.000 0.879 24 D CB -0.092 40.672 40.800 -0.059 0.000 1.143 24 D HN 0.667 nan 8.370 nan 0.000 0.511 25 G N 3.439 112.151 108.800 -0.147 0.000 2.179 25 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 25 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 25 G C 0.997 175.723 174.900 -0.289 0.000 0.977 25 G CA 0.528 45.513 45.100 -0.193 0.000 0.641 25 G HN 0.605 nan 8.290 nan 0.000 0.533 26 E N -1.024 119.002 120.200 -0.290 0.000 2.285 26 E HA 0.101 4.451 4.350 0.000 0.000 0.194 26 E C 0.773 177.020 176.600 -0.588 0.000 0.997 26 E CA 1.063 57.250 56.400 -0.355 0.000 0.845 26 E CB 0.111 29.674 29.700 -0.228 0.000 0.782 26 E HN 0.543 nan 8.360 nan 0.000 0.491 27 C N 1.475 120.382 119.300 -0.656 0.000 3.359 27 C HA 0.201 4.661 4.460 0.000 0.000 0.194 27 C C -1.473 172.932 174.990 -0.976 0.000 1.659 27 C CA -1.075 57.379 59.018 -0.941 0.000 1.338 27 C CB 0.210 27.669 27.740 -0.469 0.000 2.109 27 C HN 0.273 nan 8.230 nan 0.000 0.518 28 P HA -0.116 nan 4.420 nan 0.000 0.225 28 P C 0.778 177.854 177.300 -0.375 0.000 1.148 28 P CA 1.429 64.169 63.100 -0.599 0.000 0.779 28 P CB -0.007 31.397 31.700 -0.492 0.000 0.780 29 W N -0.360 120.898 121.300 -0.070 0.000 3.256 29 W HA 0.420 5.080 4.660 0.000 0.000 0.269 29 W C 0.608 177.131 176.519 0.006 0.000 1.310 29 W CA -0.778 56.544 57.345 -0.039 0.000 1.673 29 W CB -1.506 27.926 29.460 -0.047 0.000 1.115 29 W HN -0.104 nan 8.180 nan 0.000 0.686 30 Q N 2.514 122.333 119.800 0.031 0.000 2.314 30 Q HA 0.515 4.855 4.340 0.000 0.000 0.258 30 Q C -0.426 175.644 176.000 0.118 0.000 0.954 30 Q CA 0.170 56.037 55.803 0.106 0.000 0.890 30 Q CB 1.113 29.872 28.738 0.036 0.000 1.210 30 Q HN 0.236 nan 8.270 nan 0.000 0.410 31 A N 3.740 126.637 122.820 0.129 0.000 2.380 31 A HA 0.782 5.102 4.320 0.000 0.000 0.315 31 A C -1.863 175.756 177.584 0.057 0.000 1.101 31 A CA -0.736 51.357 52.037 0.093 0.000 0.771 31 A CB 1.421 20.475 19.000 0.090 0.000 1.287 31 A HN 0.685 nan 8.150 nan 0.000 0.436 32 L N 1.655 122.871 121.223 -0.011 0.000 2.406 32 L HA 0.572 4.912 4.340 0.000 0.000 0.272 32 L C -1.270 175.481 176.870 -0.198 0.000 0.980 32 L CA -0.267 54.497 54.840 -0.127 0.000 0.831 32 L CB 1.432 43.347 42.059 -0.240 0.000 1.253 32 L HN 0.626 nan 8.230 nan 0.000 0.406 33 L N 6.423 127.411 121.223 -0.392 0.000 2.290 33 L HA 0.499 4.839 4.340 0.000 0.000 0.284 33 L C -0.017 176.497 176.870 -0.593 0.000 1.078 33 L CA -0.461 54.047 54.840 -0.555 0.000 0.815 33 L CB 0.830 42.205 42.059 -1.142 0.000 1.162 33 L HN 0.633 nan 8.230 nan 0.000 0.435 34 I N 0.300 120.805 120.570 -0.108 0.000 2.569 34 I HA 0.509 4.679 4.170 0.000 0.000 0.296 34 I C -0.471 175.888 176.117 0.403 0.000 1.028 34 I CA -0.920 60.440 61.300 0.099 0.000 1.082 34 I CB 1.941 39.963 38.000 0.036 0.000 1.264 34 I HN 0.553 nan 8.210 nan 0.000 0.429 35 N N 2.983 121.944 118.700 0.436 0.000 2.405 35 N HA 0.168 4.908 4.740 0.000 0.000 0.269 35 N C 0.295 175.904 175.510 0.166 0.000 1.249 35 N CA -0.559 52.678 53.050 0.312 0.000 0.974 35 N CB 0.249 38.820 38.487 0.140 0.000 1.204 35 N HN 0.685 nan 8.380 nan 0.000 0.565 36 E N -1.093 119.170 120.200 0.105 0.000 2.393 36 E HA -0.170 4.180 4.350 0.000 0.000 0.201 36 E C 0.122 176.750 176.600 0.047 0.000 1.025 36 E CA 0.919 57.356 56.400 0.061 0.000 0.856 36 E CB -0.085 29.636 29.700 0.035 0.000 0.771 36 E HN 0.515 nan 8.360 nan 0.000 0.526 37 E N 0.295 120.527 120.200 0.054 0.000 2.465 37 E HA 0.051 4.401 4.350 0.000 0.000 0.195 37 E C -0.361 176.263 176.600 0.040 0.000 1.028 37 E CA -0.166 56.257 56.400 0.040 0.000 0.899 37 E CB 0.207 29.928 29.700 0.035 0.000 1.032 37 E HN 0.168 nan 8.360 nan 0.000 0.468 38 N N 2.152 120.883 118.700 0.051 0.000 2.725 38 N HA -0.216 4.524 4.740 0.000 0.000 0.249 38 N C -0.792 174.730 175.510 0.019 0.000 1.103 38 N CA 1.258 54.328 53.050 0.033 0.000 0.707 38 N CB -1.033 37.461 38.487 0.011 0.000 1.043 38 N HN 0.489 nan 8.380 nan 0.000 0.553 39 E N -1.119 119.113 120.200 0.053 0.000 2.171 39 E HA 0.597 4.947 4.350 0.000 0.000 0.271 39 E C 0.404 177.045 176.600 0.069 0.000 0.916 39 E CA -0.984 55.440 56.400 0.040 0.000 0.774 39 E CB 1.491 31.226 29.700 0.058 0.000 1.128 39 E HN 0.153 nan 8.360 nan 0.000 0.403 40 G N 2.292 111.072 108.800 -0.032 0.000 2.378 40 G HA2 0.273 4.233 3.960 0.000 0.000 0.255 40 G HA3 0.273 4.233 3.960 0.000 0.000 0.255 40 G C -0.074 174.837 174.900 0.019 0.000 1.270 40 G CA -0.620 44.418 45.100 -0.104 0.000 0.876 40 G HN 0.672 nan 8.290 nan 0.000 0.521 41 F N -0.345 119.572 119.950 -0.055 0.000 2.680 41 F HA 0.534 5.061 4.527 0.000 0.000 0.290 41 F C 0.598 176.367 175.800 -0.051 0.000 1.114 41 F CA -1.129 56.846 58.000 -0.042 0.000 1.333 41 F CB 0.195 39.165 39.000 -0.049 0.000 1.091 41 F HN 0.435 nan 8.300 nan 0.000 0.606 42 C N 0.519 119.484 119.300 -0.559 0.000 3.291 42 C HA 0.827 5.288 4.460 0.000 0.000 0.316 42 C C 0.700 175.503 174.990 -0.312 0.000 1.391 42 C CA -0.552 58.254 59.018 -0.354 0.000 1.394 42 C CB 1.185 28.696 27.740 -0.382 0.000 1.744 42 C HN 0.654 nan 8.230 nan 0.000 0.461 43 G N -0.443 108.275 108.800 -0.137 0.000 2.705 43 G HA2 0.843 4.803 3.960 0.000 0.000 0.299 43 G HA3 0.843 4.803 3.960 0.000 0.000 0.299 43 G C -0.432 174.442 174.900 -0.043 0.000 1.315 43 G CA 0.063 45.136 45.100 -0.044 0.000 1.045 43 G HN 1.399 nan 8.290 nan 0.000 0.517 44 G N -2.293 106.529 108.800 0.037 0.000 2.506 44 G HA2 0.548 4.509 3.960 0.000 0.000 0.292 44 G HA3 0.548 4.509 3.960 0.000 0.000 0.292 44 G C -1.376 173.603 174.900 0.131 0.000 1.425 44 G CA -0.366 44.774 45.100 0.067 0.000 0.788 44 G HN 0.717 nan 8.290 nan 0.000 0.490 45 T N 0.895 115.540 114.554 0.153 0.000 2.861 45 T HA 0.522 4.872 4.350 0.000 0.000 0.287 45 T C 0.196 175.009 174.700 0.188 0.000 1.003 45 T CA -0.300 61.916 62.100 0.194 0.000 0.977 45 T CB 1.404 70.379 68.868 0.178 0.000 0.996 45 T HN 0.461 nan 8.240 nan 0.000 0.448 46 I N 3.618 124.317 120.570 0.214 0.000 2.471 46 I HA 0.136 4.306 4.170 0.000 0.000 0.286 46 I C 0.934 177.157 176.117 0.176 0.000 1.079 46 I CA -0.074 61.341 61.300 0.192 0.000 1.398 46 I CB 0.727 38.840 38.000 0.189 0.000 1.403 46 I HN 0.581 nan 8.210 nan 0.000 0.530 47 L N 4.862 126.202 121.223 0.195 0.000 2.500 47 L HA 0.157 4.497 4.340 0.000 0.000 0.219 47 L C 0.723 177.716 176.870 0.205 0.000 1.057 47 L CA 0.335 55.284 54.840 0.182 0.000 0.854 47 L CB 0.150 42.331 42.059 0.204 0.000 1.078 47 L HN 0.839 nan 8.230 nan 0.000 0.480 48 S N -2.096 113.771 115.700 0.278 0.000 2.669 48 S HA 0.057 4.528 4.470 0.000 0.000 0.266 48 S C 0.343 175.147 174.600 0.340 0.000 1.149 48 S CA -0.315 58.093 58.200 0.348 0.000 0.842 48 S CB 1.007 64.418 63.200 0.351 0.000 1.160 48 S HN 0.264 nan 8.310 nan 0.000 0.487 49 E N 0.082 120.426 120.200 0.241 0.000 2.267 49 E HA -0.105 4.246 4.350 0.000 0.000 0.197 49 E C 0.538 176.883 176.600 -0.424 0.000 0.998 49 E CA 1.431 57.692 56.400 -0.231 0.000 0.830 49 E CB -0.491 28.878 29.700 -0.552 0.000 0.751 49 E HN 0.555 nan 8.360 nan 0.000 0.491 50 F N -0.883 119.011 119.950 -0.095 0.000 2.724 50 F HA 0.299 4.826 4.527 0.000 0.000 0.306 50 F C -0.119 175.364 175.800 -0.529 0.000 1.100 50 F CA -0.301 57.491 58.000 -0.346 0.000 1.255 50 F CB 0.650 39.348 39.000 -0.503 0.000 1.072 50 F HN -0.140 nan 8.300 nan 0.000 0.589 51 Y N 0.576 120.995 120.300 0.198 0.000 2.446 51 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 51 Y C -0.164 175.813 175.900 0.128 0.000 0.984 51 Y CA -1.595 56.595 58.100 0.151 0.000 1.058 51 Y CB 1.488 40.031 38.460 0.138 0.000 1.220 51 Y HN -0.347 nan 8.280 nan 0.000 0.455 52 I N 4.154 124.901 120.570 0.295 0.000 2.509 52 I HA 0.309 4.479 4.170 0.000 0.000 0.293 52 I C -0.948 175.303 176.117 0.224 0.000 1.020 52 I CA -0.931 60.500 61.300 0.219 0.000 1.088 52 I CB 1.753 39.855 38.000 0.171 0.000 1.267 52 I HN 0.428 nan 8.210 nan 0.000 0.430 53 L N 5.159 126.498 121.223 0.193 0.000 2.322 53 L HA 0.767 5.107 4.340 0.000 0.000 0.279 53 L C -0.012 176.940 176.870 0.138 0.000 1.036 53 L CA 0.622 55.572 54.840 0.183 0.000 0.807 53 L CB 1.690 43.858 42.059 0.181 0.000 1.226 53 L HN 0.823 nan 8.230 nan 0.000 0.433 54 T N 2.529 117.150 114.554 0.112 0.000 2.653 54 T HA 0.780 5.130 4.350 0.000 0.000 0.306 54 T C -1.538 173.165 174.700 0.006 0.000 1.426 54 T CA 0.008 62.137 62.100 0.048 0.000 1.008 54 T CB 0.827 69.699 68.868 0.007 0.000 1.692 54 T HN 0.884 nan 8.240 nan 0.000 0.483 55 A N 0.349 123.139 122.820 -0.050 0.000 2.295 55 A HA 0.784 5.105 4.320 0.000 0.000 0.318 55 A C 1.378 178.846 177.584 -0.194 0.000 1.134 55 A CA 0.254 52.239 52.037 -0.088 0.000 0.827 55 A CB 0.560 19.583 19.000 0.039 0.000 1.136 55 A HN 1.222 nan 8.150 nan 0.000 0.493 56 A N 0.671 123.284 122.820 -0.345 0.000 1.968 56 A HA -0.090 4.230 4.320 0.000 0.000 0.217 56 A C 1.732 178.990 177.584 -0.544 0.000 1.169 56 A CA 1.621 53.380 52.037 -0.464 0.000 0.638 56 A CB -0.859 17.715 19.000 -0.710 0.000 0.812 56 A HN 1.075 nan 8.150 nan 0.000 0.446 57 H N -1.562 116.970 119.070 -0.896 0.000 2.559 57 H HA -0.014 4.542 4.556 0.000 0.000 0.273 57 H C 1.596 176.893 175.328 -0.053 0.000 1.000 57 H CA 1.278 56.984 56.048 -0.568 0.000 1.195 57 H CB -0.838 28.605 29.762 -0.532 0.000 1.368 57 H HN 0.403 nan 8.280 nan 0.000 0.592 58 C N 0.943 119.947 119.300 -0.492 0.000 2.464 58 C HA 0.111 4.572 4.460 0.000 0.000 0.278 58 C C 2.817 177.810 174.990 0.006 0.000 1.375 58 C CA -0.067 58.781 59.018 -0.283 0.000 1.761 58 C CB -0.818 26.741 27.740 -0.302 0.000 1.944 58 C HN 0.482 nan 8.230 nan 0.000 0.509 59 L N -0.500 120.767 121.223 0.074 0.000 2.633 59 L HA -0.087 4.254 4.340 0.000 0.000 0.235 59 L C 0.186 177.076 176.870 0.033 0.000 1.163 59 L CA 0.870 55.778 54.840 0.113 0.000 0.859 59 L CB -0.530 41.583 42.059 0.090 0.000 0.973 59 L HN 0.424 nan 8.230 nan 0.000 0.451 60 Y N 0.301 120.592 120.300 -0.016 0.000 2.793 60 Y HA 0.480 5.031 4.550 0.000 0.000 0.374 60 Y C 1.056 176.913 175.900 -0.072 0.000 1.135 60 Y CA -1.393 56.707 58.100 -0.001 0.000 1.451 60 Y CB -0.624 37.866 38.460 0.051 0.000 1.541 60 Y HN 0.000 nan 8.280 nan 0.000 0.546 61 A N 1.153 123.737 122.820 -0.392 0.000 2.614 61 A HA 0.005 4.325 4.320 0.000 0.000 0.231 61 A C 1.368 178.925 177.584 -0.044 0.000 1.076 61 A CA 0.133 51.977 52.037 -0.322 0.000 0.767 61 A CB 0.616 19.220 19.000 -0.660 0.000 1.012 61 A HN 0.460 nan 8.150 nan 0.000 0.512 62 K N 0.947 121.339 120.400 -0.013 0.000 2.019 62 K HA 0.044 4.364 4.320 0.000 0.000 0.209 62 K C 0.611 177.240 176.600 0.048 0.000 1.032 62 K CA 1.156 57.452 56.287 0.015 0.000 0.947 62 K CB -0.233 32.258 32.500 -0.016 0.000 0.757 62 K HN 0.712 nan 8.250 nan 0.000 0.444 63 R N 0.747 121.264 120.500 0.029 0.000 2.294 63 R HA 0.316 4.657 4.340 0.000 0.000 0.319 63 R C -0.631 175.737 176.300 0.114 0.000 0.984 63 R CA -0.427 55.660 56.100 -0.023 0.000 0.861 63 R CB 0.712 30.991 30.300 -0.035 0.000 1.104 63 R HN 0.066 nan 8.270 nan 0.000 0.451 64 F N -0.604 119.404 119.950 0.096 0.000 2.643 64 F HA 0.651 5.178 4.527 0.000 0.000 0.314 64 F C -1.034 174.834 175.800 0.113 0.000 1.096 64 F CA -1.305 56.799 58.000 0.173 0.000 0.953 64 F CB 1.392 40.626 39.000 0.390 0.000 1.345 64 F HN 0.154 nan 8.300 nan 0.000 0.468 65 K N 0.772 121.391 120.400 0.366 0.000 2.378 65 K HA 0.828 5.148 4.320 0.000 0.000 0.244 65 K C -1.754 175.009 176.600 0.272 0.000 1.039 65 K CA -1.333 55.085 56.287 0.218 0.000 0.863 65 K CB 2.802 35.367 32.500 0.108 0.000 1.326 65 K HN 0.505 nan 8.250 nan 0.000 0.460 66 V N 1.473 121.504 119.914 0.194 0.000 2.448 66 V HA 0.424 4.544 4.120 0.000 0.000 0.295 66 V C -0.486 175.682 176.094 0.123 0.000 1.025 66 V CA -0.843 61.548 62.300 0.152 0.000 0.859 66 V CB 1.411 33.336 31.823 0.170 0.000 0.988 66 V HN 0.611 nan 8.190 nan 0.000 0.431 67 R N 3.556 124.091 120.500 0.058 0.000 2.445 67 R HA 0.808 5.148 4.340 0.000 0.000 0.308 67 R C -0.981 175.355 176.300 0.060 0.000 0.961 67 R CA -0.380 55.748 56.100 0.045 0.000 0.862 67 R CB 1.910 32.191 30.300 -0.032 0.000 1.144 67 R HN 0.698 nan 8.270 nan 0.000 0.447 68 V N 0.654 120.628 119.914 0.099 0.000 3.046 68 V HA 0.778 4.898 4.120 0.000 0.000 0.316 68 V C 0.679 176.817 176.094 0.073 0.000 1.104 68 V CA -0.002 62.355 62.300 0.094 0.000 1.006 68 V CB 1.541 33.436 31.823 0.119 0.000 1.058 68 V HN 0.950 nan 8.190 nan 0.000 0.440 69 G N 0.911 109.745 108.800 0.057 0.000 2.153 69 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 69 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 69 G C -0.133 174.793 174.900 0.043 0.000 0.994 69 G CA 0.612 45.733 45.100 0.035 0.000 0.698 69 G HN 1.167 nan 8.290 nan 0.000 0.521 70 D N -1.006 119.440 120.400 0.078 0.000 2.177 70 D HA 0.672 5.312 4.640 0.000 0.000 0.247 70 D C 1.129 177.578 176.300 0.248 0.000 1.063 70 D CA -0.795 53.273 54.000 0.112 0.000 0.867 70 D CB 1.030 41.853 40.800 0.038 0.000 1.168 70 D HN 0.158 nan 8.370 nan 0.000 0.445 71 R N 2.055 122.676 120.500 0.200 0.000 2.556 71 R HA 0.231 4.571 4.340 0.000 0.000 0.276 71 R C -0.283 176.132 176.300 0.192 0.000 0.931 71 R CA -0.147 56.047 56.100 0.158 0.000 1.061 71 R CB 0.419 30.729 30.300 0.017 0.000 1.432 71 R HN 0.440 nan 8.270 nan 0.000 0.547 72 N N -0.293 118.527 118.700 0.201 0.000 2.558 72 N HA 0.084 4.825 4.740 0.000 0.000 0.285 72 N C -0.311 175.274 175.510 0.125 0.000 1.112 72 N CA -0.094 53.052 53.050 0.161 0.000 0.857 72 N CB 1.629 40.160 38.487 0.074 0.000 1.376 72 N HN -0.168 nan 8.380 nan 0.000 0.526 73 T N 1.747 116.385 114.554 0.141 0.000 2.833 73 T HA -0.143 4.207 4.350 0.000 0.000 0.269 73 T C 1.281 175.988 174.700 0.012 0.000 1.054 73 T CA 1.280 63.389 62.100 0.015 0.000 1.135 73 T CB -0.026 68.830 68.868 -0.020 0.000 0.869 73 T HN 0.589 nan 8.240 nan 0.000 0.466 74 E N 0.859 121.080 120.200 0.035 0.000 2.049 74 E HA -0.149 4.201 4.350 0.000 0.000 0.198 74 E C 1.092 177.701 176.600 0.013 0.000 1.007 74 E CA 1.022 57.436 56.400 0.023 0.000 0.809 74 E CB -0.016 29.701 29.700 0.028 0.000 0.749 74 E HN 0.599 nan 8.360 nan 0.000 0.450 75 Q N -0.144 119.665 119.800 0.016 0.000 2.814 75 Q HA 0.436 4.776 4.340 0.000 0.000 0.283 75 Q C -0.917 175.087 176.000 0.006 0.000 1.071 75 Q CA -0.764 55.044 55.803 0.009 0.000 0.849 75 Q CB 0.667 29.410 28.738 0.009 0.000 1.437 75 Q HN -0.070 nan 8.270 nan 0.000 0.492 76 E N -0.252 119.949 120.200 0.002 0.000 2.141 76 E HA 0.163 4.514 4.350 0.000 0.000 0.259 76 E C -0.425 176.176 176.600 0.001 0.000 0.883 76 E CA -0.046 56.354 56.400 -0.000 0.000 0.744 76 E CB 0.659 30.355 29.700 -0.006 0.000 1.150 76 E HN 0.682 nan 8.360 nan 0.000 0.420 77 E N 2.510 122.713 120.200 0.004 0.000 2.106 77 E HA -0.045 4.306 4.350 0.000 0.000 0.192 77 E C 1.023 177.622 176.600 -0.001 0.000 0.984 77 E CA 0.842 57.243 56.400 0.003 0.000 0.806 77 E CB 0.138 29.841 29.700 0.005 0.000 0.750 77 E HN 0.834 nan 8.360 nan 0.000 0.458 78 G N -0.483 108.316 108.800 -0.001 0.000 2.227 78 G HA2 -0.164 3.797 3.960 0.000 0.000 0.168 78 G HA3 -0.164 3.797 3.960 0.000 0.000 0.168 78 G C 0.785 175.684 174.900 -0.002 0.000 1.006 78 G CA -0.090 45.008 45.100 -0.004 0.000 0.684 78 G HN 0.426 nan 8.290 nan 0.000 0.489 79 G N -0.050 108.751 108.800 0.002 0.000 2.921 79 G HA2 0.453 4.413 3.960 0.000 0.000 0.213 79 G HA3 0.453 4.413 3.960 0.000 0.000 0.213 79 G C 0.488 175.397 174.900 0.014 0.000 1.143 79 G CA 0.649 45.753 45.100 0.007 0.000 0.764 79 G HN 0.495 nan 8.290 nan 0.000 0.542 80 E N 0.182 120.388 120.200 0.010 0.000 2.425 80 E HA 0.534 4.884 4.350 0.000 0.000 0.258 80 E C 0.099 176.704 176.600 0.008 0.000 1.151 80 E CA 0.591 56.999 56.400 0.013 0.000 0.958 80 E CB 0.881 30.581 29.700 0.000 0.000 0.968 80 E HN 0.289 nan 8.360 nan 0.000 0.451 81 A N 0.684 123.514 122.820 0.017 0.000 2.512 81 A HA 0.476 4.796 4.320 0.000 0.000 0.294 81 A C -1.377 176.199 177.584 -0.014 0.000 1.054 81 A CA -0.774 51.253 52.037 -0.017 0.000 0.756 81 A CB 1.053 20.073 19.000 0.034 0.000 1.293 81 A HN 0.276 nan 8.150 nan 0.000 0.395 82 V N 3.998 123.845 119.914 -0.112 0.000 2.472 82 V HA 0.505 4.625 4.120 0.000 0.000 0.290 82 V C -0.206 175.747 176.094 -0.236 0.000 1.037 82 V CA -0.377 61.877 62.300 -0.078 0.000 0.908 82 V CB 1.364 33.153 31.823 -0.056 0.000 0.985 82 V HN 0.889 nan 8.190 nan 0.000 0.454 83 H N 2.534 121.610 119.070 0.009 0.000 2.637 83 H HA 0.487 5.043 4.556 0.000 0.000 0.363 83 H C -0.722 174.613 175.328 0.012 0.000 1.131 83 H CA -0.638 55.413 56.048 0.006 0.000 1.183 83 H CB 2.445 32.212 29.762 0.008 0.000 1.637 83 H HN 0.666 nan 8.280 nan 0.000 0.531 84 E N 1.482 121.739 120.200 0.096 0.000 2.266 84 E HA 0.267 4.617 4.350 0.000 0.000 0.277 84 E C -0.416 176.208 176.600 0.040 0.000 1.018 84 E CA -0.839 55.584 56.400 0.037 0.000 0.840 84 E CB 2.167 31.867 29.700 0.000 0.000 1.082 84 E HN 0.160 nan 8.360 nan 0.000 0.395 85 V N 3.015 122.912 119.914 -0.027 0.000 2.461 85 V HA -0.013 4.107 4.120 0.000 0.000 0.275 85 V C 1.227 177.292 176.094 -0.048 0.000 1.047 85 V CA 0.278 62.556 62.300 -0.037 0.000 0.955 85 V CB 1.112 32.854 31.823 -0.135 0.000 0.988 85 V HN 0.825 nan 8.190 nan 0.000 0.471 86 E N 3.811 124.000 120.200 -0.018 0.000 2.057 86 E HA 0.068 4.418 4.350 0.000 0.000 0.190 86 E C -0.098 176.485 176.600 -0.027 0.000 0.969 86 E CA 0.690 57.074 56.400 -0.027 0.000 0.812 86 E CB 0.735 30.418 29.700 -0.028 0.000 0.777 86 E HN 0.530 nan 8.360 nan 0.000 0.455 87 V N 1.750 121.660 119.914 -0.007 0.000 2.638 87 V HA 0.301 4.422 4.120 0.000 0.000 0.306 87 V C -0.569 175.557 176.094 0.052 0.000 1.052 87 V CA -0.874 61.435 62.300 0.014 0.000 0.885 87 V CB 1.904 33.742 31.823 0.024 0.000 0.999 87 V HN -0.042 nan 8.190 nan 0.000 0.424 88 V N 5.832 125.778 119.914 0.053 0.000 2.394 88 V HA 0.509 4.629 4.120 0.000 0.000 0.282 88 V C -0.164 175.999 176.094 0.115 0.000 1.031 88 V CA -0.271 62.091 62.300 0.103 0.000 0.881 88 V CB 1.583 33.461 31.823 0.092 0.000 0.982 88 V HN 0.716 nan 8.190 nan 0.000 0.451 89 I N 6.039 126.705 120.570 0.161 0.000 2.555 89 I HA 0.337 4.507 4.170 0.000 0.000 0.275 89 I C 0.106 176.417 176.117 0.323 0.000 1.082 89 I CA -0.598 60.808 61.300 0.177 0.000 1.167 89 I CB 0.852 38.900 38.000 0.079 0.000 1.312 89 I HN 0.655 nan 8.210 nan 0.000 0.493 90 K N 3.776 124.340 120.400 0.274 0.000 2.143 90 K HA 0.378 4.698 4.320 0.000 0.000 0.272 90 K C 0.072 176.871 176.600 0.332 0.000 1.001 90 K CA -0.662 55.791 56.287 0.277 0.000 0.915 90 K CB 1.479 34.089 32.500 0.183 0.000 1.047 90 K HN 0.313 nan 8.250 nan 0.000 0.458 91 H N 2.897 122.039 119.070 0.120 0.000 2.964 91 H HA -0.035 4.521 4.556 0.000 0.000 0.328 91 H C 0.148 175.526 175.328 0.084 0.000 1.030 91 H CA 0.454 56.503 56.048 0.001 0.000 1.445 91 H CB 0.806 30.307 29.762 -0.435 0.000 1.449 91 H HN 0.894 nan 8.280 nan 0.000 0.581 92 N N 3.705 122.478 118.700 0.122 0.000 2.571 92 N HA -0.074 4.666 4.740 0.000 0.000 0.189 92 N C 0.835 176.421 175.510 0.126 0.000 1.154 92 N CA 0.507 53.636 53.050 0.133 0.000 0.907 92 N CB 0.023 38.538 38.487 0.048 0.000 0.977 92 N HN 0.499 nan 8.380 nan 0.000 0.449 93 R N -1.133 119.496 120.500 0.215 0.000 2.362 93 R HA 0.175 4.515 4.340 0.000 0.000 0.227 93 R C -0.427 175.851 176.300 -0.037 0.000 0.905 93 R CA -0.466 55.507 56.100 -0.212 0.000 1.067 93 R CB 0.002 29.580 30.300 -1.204 0.000 1.078 93 R HN 0.195 nan 8.270 nan 0.000 0.516 94 F N 2.477 122.442 119.950 0.025 0.000 2.471 94 F HA 0.099 4.626 4.527 0.001 0.000 0.353 94 F C 0.266 176.059 175.800 -0.013 0.000 1.113 94 F CA 0.216 58.232 58.000 0.027 0.000 1.262 94 F CB 0.844 39.846 39.000 0.004 0.000 1.146 94 F HN -0.115 nan 8.300 nan 0.000 0.578 95 T N 2.454 116.227 114.554 -1.301 0.000 3.041 95 T HA 0.301 4.651 4.350 0.000 0.000 0.321 95 T C 0.018 173.997 174.700 -1.203 0.000 1.184 95 T CA -1.069 60.449 62.100 -0.970 0.000 1.050 95 T CB 1.597 70.229 68.868 -0.393 0.000 1.159 95 T HN 0.699 nan 8.240 nan 0.000 0.469 96 K N 0.615 120.514 120.400 -0.834 0.000 2.515 96 K HA -0.031 4.289 4.320 0.000 0.000 0.196 96 K C 1.491 177.992 176.600 -0.166 0.000 1.038 96 K CA 0.674 56.715 56.287 -0.411 0.000 0.967 96 K CB 0.136 32.520 32.500 -0.193 0.000 0.780 96 K HN 0.566 nan 8.250 nan 0.000 0.483 97 E N -0.121 119.937 120.200 -0.237 0.000 2.152 97 E HA -0.107 4.243 4.350 0.000 0.000 0.192 97 E C 1.879 178.376 176.600 -0.173 0.000 0.983 97 E CA 1.612 57.914 56.400 -0.164 0.000 0.818 97 E CB -0.035 29.588 29.700 -0.128 0.000 0.758 97 E HN 0.460 nan 8.360 nan 0.000 0.467 98 T N -4.508 109.936 114.554 -0.185 0.000 2.989 98 T HA 0.048 4.399 4.350 0.000 0.000 0.250 98 T C 0.441 175.072 174.700 -0.115 0.000 0.981 98 T CA -0.048 61.960 62.100 -0.153 0.000 0.980 98 T CB 0.041 68.869 68.868 -0.068 0.000 1.133 98 T HN -0.010 nan 8.240 nan 0.000 0.489 99 Y N 1.260 121.326 120.300 -0.391 0.000 4.644 99 Y HA -0.091 4.459 4.550 0.000 0.000 0.241 99 Y C 0.127 176.065 175.900 0.064 0.000 1.077 99 Y CA 0.061 58.049 58.100 -0.186 0.000 2.080 99 Y CB -2.152 36.053 38.460 -0.425 0.000 1.613 99 Y HN 0.446 nan 8.280 nan 0.000 0.686 100 D N -0.459 119.995 120.400 0.090 0.000 2.313 100 D HA 0.386 5.026 4.640 0.000 0.000 0.247 100 D C 0.510 176.953 176.300 0.239 0.000 1.094 100 D CA 0.272 54.322 54.000 0.084 0.000 0.925 100 D CB 0.179 41.013 40.800 0.056 0.000 1.188 100 D HN 0.033 nan 8.370 nan 0.000 0.430 101 F N -0.015 119.958 119.950 0.037 0.000 3.080 101 F HA -0.227 4.300 4.527 0.000 0.000 0.292 101 F C 0.383 176.063 175.800 -0.200 0.000 0.891 101 F CA 0.290 58.161 58.000 -0.214 0.000 1.086 101 F CB -1.547 37.209 39.000 -0.406 0.000 1.095 101 F HN 0.319 nan 8.300 nan 0.000 0.633 102 D N 2.138 122.541 120.400 0.005 0.000 2.551 102 D HA 0.477 5.118 4.640 0.000 0.000 0.223 102 D C -0.012 176.126 176.300 -0.269 0.000 1.144 102 D CA 0.406 54.331 54.000 -0.126 0.000 1.025 102 D CB 0.036 40.843 40.800 0.012 0.000 1.085 102 D HN 0.453 nan 8.370 nan 0.000 0.506 103 I N 0.879 121.223 120.570 -0.377 0.000 2.775 103 I HA 0.670 4.841 4.170 0.000 0.000 0.295 103 I C -1.915 174.070 176.117 -0.221 0.000 1.287 103 I CA -0.552 60.518 61.300 -0.384 0.000 1.029 103 I CB 1.701 39.225 38.000 -0.793 0.000 1.282 103 I HN 0.255 nan 8.210 nan 0.000 0.426 104 A N 5.759 128.592 122.820 0.020 0.000 2.594 104 A HA 0.828 5.149 4.320 0.000 0.000 0.295 104 A C -2.055 175.730 177.584 0.335 0.000 1.071 104 A CA -0.523 51.662 52.037 0.246 0.000 0.685 104 A CB 2.020 21.105 19.000 0.141 0.000 1.285 104 A HN 0.448 nan 8.150 nan 0.000 0.405 105 V N 1.584 121.725 119.914 0.378 0.000 2.656 105 V HA 0.537 4.658 4.120 0.000 0.000 0.307 105 V C -0.786 175.464 176.094 0.259 0.000 1.051 105 V CA -0.356 62.114 62.300 0.283 0.000 0.893 105 V CB 1.590 33.515 31.823 0.171 0.000 0.999 105 V HN 0.731 nan 8.190 nan 0.000 0.426 106 L N 4.766 126.153 121.223 0.274 0.000 2.313 106 L HA 0.663 5.004 4.340 0.000 0.000 0.283 106 L C -0.053 176.951 176.870 0.224 0.000 1.013 106 L CA -0.554 54.428 54.840 0.237 0.000 0.816 106 L CB 1.668 43.867 42.059 0.234 0.000 1.236 106 L HN 0.566 nan 8.230 nan 0.000 0.419 107 R N 3.763 124.342 120.500 0.132 0.000 2.255 107 R HA 0.584 4.924 4.340 0.000 0.000 0.326 107 R C -0.862 175.408 176.300 -0.050 0.000 0.986 107 R CA -0.533 55.510 56.100 -0.094 0.000 0.847 107 R CB 0.817 31.056 30.300 -0.101 0.000 1.111 107 R HN 0.614 nan 8.270 nan 0.000 0.452 108 L N 4.318 125.520 121.223 -0.035 0.000 2.453 108 L HA 0.186 4.527 4.340 0.000 0.000 0.261 108 L C 1.548 178.490 176.870 0.120 0.000 1.179 108 L CA -0.174 54.699 54.840 0.056 0.000 0.813 108 L CB 0.929 43.002 42.059 0.024 0.000 1.110 108 L HN 0.739 nan 8.230 nan 0.000 0.466 109 K N 0.303 120.771 120.400 0.113 0.000 2.103 109 K HA -0.041 4.279 4.320 0.000 0.000 0.204 109 K C 0.496 177.218 176.600 0.203 0.000 1.052 109 K CA 0.993 57.346 56.287 0.109 0.000 0.945 109 K CB 0.242 32.778 32.500 0.059 0.000 0.722 109 K HN 0.819 nan 8.250 nan 0.000 0.443 110 T N 0.271 114.955 114.554 0.217 0.000 2.885 110 T HA 0.446 4.796 4.350 0.000 0.000 0.285 110 T C -2.818 171.867 174.700 -0.024 0.000 1.019 110 T CA -2.397 59.809 62.100 0.177 0.000 1.010 110 T CB 1.892 70.846 68.868 0.142 0.000 1.022 110 T HN -0.078 nan 8.240 nan 0.000 0.466 111 P HA 0.316 nan 4.420 nan 0.000 0.276 111 P C -0.256 176.762 177.300 -0.469 0.000 1.230 111 P CA -0.519 62.058 63.100 -0.873 0.000 0.776 111 P CB 0.687 31.756 31.700 -1.052 0.000 0.888 112 I N 2.598 122.814 120.570 -0.590 0.000 2.588 112 I HA 0.057 4.227 4.170 0.000 0.000 0.283 112 I C 1.250 177.084 176.117 -0.472 0.000 1.119 112 I CA 0.248 61.288 61.300 -0.433 0.000 1.419 112 I CB 0.484 38.296 38.000 -0.314 0.000 1.394 112 I HN 0.370 nan 8.210 nan 0.000 0.562 113 T N 3.856 118.270 114.554 -0.233 0.000 2.733 113 T HA 0.429 4.779 4.350 0.000 0.000 0.294 113 T C -0.264 174.381 174.700 -0.092 0.000 0.956 113 T CA -0.696 61.249 62.100 -0.259 0.000 0.987 113 T CB 0.138 68.942 68.868 -0.108 0.000 0.920 113 T HN 0.092 nan 8.240 nan 0.000 0.470 114 F N 3.700 123.635 119.950 -0.025 0.000 2.471 114 F HA 0.584 5.111 4.527 0.000 0.000 0.353 114 F C 1.332 177.126 175.800 -0.011 0.000 1.113 114 F CA -0.826 57.166 58.000 -0.014 0.000 1.262 114 F CB 0.331 39.328 39.000 -0.005 0.000 1.146 114 F HN 0.868 nan 8.300 nan 0.000 0.578 115 R N 0.948 121.562 120.500 0.191 0.000 3.061 115 R HA 0.560 4.900 4.340 0.000 0.000 0.265 115 R C -1.266 175.059 176.300 0.041 0.000 1.003 115 R CA -1.273 54.880 56.100 0.088 0.000 0.871 115 R CB 0.528 30.864 30.300 0.059 0.000 1.458 115 R HN 0.328 nan 8.270 nan 0.000 0.431 116 M N 2.631 122.237 119.600 0.011 0.000 2.284 116 M HA 0.148 4.629 4.480 0.000 0.000 0.351 116 M C -0.239 176.038 176.300 -0.038 0.000 1.443 116 M CA 0.920 56.206 55.300 -0.023 0.000 1.031 116 M CB -0.541 32.046 32.600 -0.022 0.000 1.893 116 M HN 0.723 nan 8.290 nan 0.000 0.456 117 N N 1.820 120.467 118.700 -0.088 0.000 2.909 117 N HA -0.146 4.594 4.740 0.000 0.000 0.242 117 N C -1.287 174.168 175.510 -0.092 0.000 0.975 117 N CA 1.057 54.034 53.050 -0.121 0.000 0.921 117 N CB -1.303 37.136 38.487 -0.080 0.000 1.112 117 N HN 0.485 nan 8.380 nan 0.000 0.581 118 V N -0.005 119.885 119.914 -0.040 0.000 2.462 118 V HA 0.855 4.976 4.120 0.000 0.000 0.288 118 V C -0.104 176.004 176.094 0.023 0.000 1.020 118 V CA -0.233 62.088 62.300 0.034 0.000 0.857 118 V CB 1.667 33.569 31.823 0.131 0.000 1.013 118 V HN 0.379 nan 8.190 nan 0.000 0.431 119 A N 6.641 129.398 122.820 -0.106 0.000 2.605 119 A HA 0.957 5.277 4.320 0.000 0.000 0.294 119 A C -3.292 174.173 177.584 -0.199 0.000 1.062 119 A CA -1.188 50.619 52.037 -0.384 0.000 0.682 119 A CB 2.294 21.154 19.000 -0.233 0.000 1.278 119 A HN 0.472 nan 8.150 nan 0.000 0.410 120 P HA 0.513 nan 4.420 nan 0.000 0.276 120 P C -0.182 177.144 177.300 0.044 0.000 1.244 120 P CA 0.050 63.104 63.100 -0.077 0.000 0.801 120 P CB 1.480 33.093 31.700 -0.146 0.000 1.006 121 A N 1.444 124.245 122.820 -0.031 0.000 2.295 121 A HA 0.457 4.778 4.320 0.000 0.000 0.318 121 A C 0.028 177.469 177.584 -0.238 0.000 1.134 121 A CA -0.478 51.325 52.037 -0.390 0.000 0.827 121 A CB 0.097 18.724 19.000 -0.620 0.000 1.136 121 A HN 0.624 nan 8.150 nan 0.000 0.493 122 C N 1.258 120.358 119.300 -0.333 0.000 2.536 122 C HA 0.487 4.947 4.460 0.000 0.000 0.396 122 C C 0.788 175.819 174.990 0.067 0.000 1.279 122 C CA -0.291 58.620 59.018 -0.178 0.000 2.148 122 C CB -0.869 26.597 27.740 -0.458 0.000 2.584 122 C HN 0.733 nan 8.230 nan 0.000 0.579 123 L N 1.719 123.028 121.223 0.144 0.000 2.440 123 L HA 0.465 4.805 4.340 0.000 0.000 0.262 123 L C 0.303 177.343 176.870 0.283 0.000 1.072 123 L CA -0.325 54.634 54.840 0.199 0.000 0.798 123 L CB 0.681 42.824 42.059 0.140 0.000 1.307 123 L HN 0.669 nan 8.230 nan 0.000 0.475 124 E N -0.003 120.264 120.200 0.111 0.000 2.195 124 E HA 0.255 4.606 4.350 0.000 0.000 0.271 124 E C 0.014 176.677 176.600 0.106 0.000 0.923 124 E CA -0.638 55.811 56.400 0.082 0.000 0.790 124 E CB 2.533 32.249 29.700 0.028 0.000 1.155 124 E HN 0.387 nan 8.360 nan 0.000 0.402 125 R N 2.203 122.742 120.500 0.066 0.000 2.132 125 R HA -0.249 4.092 4.340 0.000 0.000 0.233 125 R C 0.894 177.195 176.300 0.002 0.000 1.125 125 R CA 2.457 58.576 56.100 0.032 0.000 0.914 125 R CB -0.160 30.152 30.300 0.021 0.000 0.845 125 R HN 0.570 nan 8.270 nan 0.000 0.431 126 D N -0.651 119.755 120.400 0.009 0.000 2.116 126 D HA -0.226 4.415 4.640 0.000 0.000 0.193 126 D C 1.424 177.706 176.300 -0.031 0.000 0.998 126 D CA 1.477 55.467 54.000 -0.016 0.000 0.836 126 D CB -0.621 40.179 40.800 0.002 0.000 0.951 126 D HN 0.452 nan 8.370 nan 0.000 0.449 127 W N 1.762 122.963 121.300 -0.165 0.000 2.355 127 W HA -0.146 4.514 4.660 0.000 0.000 0.309 127 W C 2.407 178.752 176.519 -0.291 0.000 1.206 127 W CA 2.430 59.636 57.345 -0.233 0.000 1.284 127 W CB -0.452 28.852 29.460 -0.259 0.000 1.145 127 W HN -0.016 nan 8.180 nan 0.000 0.502 128 A N 0.401 123.082 122.820 -0.232 0.000 1.865 128 A HA -0.269 4.051 4.320 0.000 0.000 0.217 128 A C 1.823 179.133 177.584 -0.457 0.000 1.191 128 A CA 2.114 53.898 52.037 -0.422 0.000 0.623 128 A CB -1.016 17.907 19.000 -0.128 0.000 0.826 128 A HN 0.490 nan 8.150 nan 0.000 0.444 129 E N 0.059 120.073 120.200 -0.310 0.000 2.150 129 E HA -0.060 4.290 4.350 0.000 0.000 0.193 129 E C 1.079 177.464 176.600 -0.357 0.000 0.985 129 E CA 1.050 57.267 56.400 -0.305 0.000 0.814 129 E CB -0.095 29.482 29.700 -0.204 0.000 0.752 129 E HN 0.472 nan 8.360 nan 0.000 0.466 130 S N 0.670 116.143 115.700 -0.378 0.000 2.768 130 S HA 0.113 4.583 4.470 0.000 0.000 0.246 130 S C 0.672 174.979 174.600 -0.489 0.000 1.006 130 S CA -0.045 57.935 58.200 -0.365 0.000 1.075 130 S CB -0.205 62.826 63.200 -0.282 0.000 0.786 130 S HN 0.281 nan 8.310 nan 0.000 0.468 131 M N -0.058 119.192 119.600 -0.584 0.000 2.757 131 M HA -0.285 4.195 4.480 0.000 0.000 0.145 131 M C 1.308 177.041 176.300 -0.946 0.000 0.694 131 M CA 1.672 56.391 55.300 -0.968 0.000 0.517 131 M CB -2.087 30.035 32.600 -0.797 0.000 1.912 131 M HN 0.579 nan 8.290 nan 0.000 0.355 132 T N -3.521 110.684 114.554 -0.581 0.000 3.069 132 T HA 0.190 4.540 4.350 0.000 0.000 0.252 132 T C 0.742 175.274 174.700 -0.280 0.000 1.053 132 T CA -0.280 61.577 62.100 -0.405 0.000 0.964 132 T CB 0.326 69.008 68.868 -0.310 0.000 1.005 132 T HN 0.398 nan 8.240 nan 0.000 0.532 133 Q N 1.163 120.808 119.800 -0.259 0.000 2.500 133 Q HA 0.268 4.609 4.340 0.000 0.000 0.215 133 Q C 0.964 176.981 176.000 0.028 0.000 1.062 133 Q CA -0.344 55.417 55.803 -0.070 0.000 0.996 133 Q CB 0.781 29.529 28.738 0.015 0.000 1.239 133 Q HN 0.093 nan 8.270 nan 0.000 0.578 134 K N 0.298 120.742 120.400 0.074 0.000 2.031 134 K HA -0.025 4.295 4.320 0.000 0.000 0.205 134 K C 1.281 177.994 176.600 0.188 0.000 1.049 134 K CA 1.315 57.664 56.287 0.104 0.000 0.939 134 K CB -0.122 32.408 32.500 0.051 0.000 0.717 134 K HN 0.866 nan 8.250 nan 0.000 0.438 135 T N -2.777 111.867 114.554 0.150 0.000 2.864 135 T HA 0.705 5.055 4.350 0.000 0.000 0.289 135 T C 0.101 174.760 174.700 -0.068 0.000 1.082 135 T CA -0.814 61.295 62.100 0.016 0.000 1.009 135 T CB 2.320 71.178 68.868 -0.016 0.000 1.234 135 T HN 0.129 nan 8.240 nan 0.000 0.526 136 G N -0.207 108.414 108.800 -0.299 0.000 2.658 136 G HA2 0.667 4.627 3.960 0.000 0.000 0.292 136 G HA3 0.667 4.627 3.960 0.000 0.000 0.292 136 G C -1.486 173.180 174.900 -0.391 0.000 1.320 136 G CA -0.921 43.915 45.100 -0.440 0.000 0.933 136 G HN 0.734 nan 8.290 nan 0.000 0.476 137 I N 1.028 121.335 120.570 -0.438 0.000 2.406 137 I HA 0.443 4.613 4.170 0.000 0.000 0.290 137 I C -0.308 175.690 176.117 -0.199 0.000 0.999 137 I CA -0.843 60.344 61.300 -0.188 0.000 1.124 137 I CB 1.045 39.066 38.000 0.035 0.000 1.289 137 I HN 0.255 nan 8.210 nan 0.000 0.441 138 V N 6.634 126.510 119.914 -0.063 0.000 2.815 138 V HA 0.860 4.981 4.120 0.000 0.000 0.314 138 V C -0.205 175.931 176.094 0.070 0.000 1.064 138 V CA -0.067 62.275 62.300 0.071 0.000 0.952 138 V CB 2.175 34.120 31.823 0.204 0.000 1.020 138 V HN 0.987 nan 8.190 nan 0.000 0.439 139 S N 3.273 119.028 115.700 0.093 0.000 2.638 139 S HA 1.031 5.501 4.470 0.000 0.000 0.274 139 S C -0.415 174.200 174.600 0.026 0.000 1.157 139 S CA -0.188 58.028 58.200 0.026 0.000 0.826 139 S CB 1.626 64.828 63.200 0.003 0.000 1.139 139 S HN 2.176 nan 8.310 nan 0.000 0.474 140 G N -0.421 108.343 108.800 -0.061 0.000 2.328 140 G HA2 0.420 4.381 3.960 0.000 0.000 0.299 140 G HA3 0.420 4.381 3.960 0.000 0.000 0.299 140 G C -1.264 173.569 174.900 -0.113 0.000 1.435 140 G CA -0.882 44.209 45.100 -0.015 0.000 0.865 140 G HN 0.571 nan 8.290 nan 0.000 0.601 141 F N 1.689 121.631 119.950 -0.013 0.000 2.660 141 F HA 0.404 4.932 4.527 0.000 0.000 0.297 141 F C 1.820 177.616 175.800 -0.007 0.000 1.132 141 F CA 0.217 58.208 58.000 -0.015 0.000 1.372 141 F CB 0.538 39.525 39.000 -0.021 0.000 1.003 141 F HN 0.660 nan 8.300 nan 0.000 0.524 142 G N 0.340 109.216 108.800 0.126 0.000 2.631 142 G HA2 0.193 4.153 3.960 0.000 0.000 0.271 142 G HA3 0.193 4.153 3.960 0.000 0.000 0.271 142 G C 0.123 175.055 174.900 0.054 0.000 1.302 142 G CA -0.781 44.372 45.100 0.088 0.000 1.002 142 G HN 0.175 nan 8.290 nan 0.000 0.519 143 R N -0.918 119.610 120.500 0.046 0.000 2.623 143 R HA 0.123 4.464 4.340 0.000 0.000 0.271 143 R C 1.605 177.882 176.300 -0.037 0.000 1.043 143 R CA 0.724 56.838 56.100 0.025 0.000 1.083 143 R CB 0.380 30.708 30.300 0.046 0.000 0.974 143 R HN 0.667 nan 8.270 nan 0.000 0.436 144 T N -1.546 112.944 114.554 -0.107 0.000 3.081 144 T HA 0.046 4.396 4.350 0.000 0.000 0.255 144 T C 0.440 174.785 174.700 -0.592 0.000 1.113 144 T CA 0.432 62.345 62.100 -0.312 0.000 1.082 144 T CB 0.085 68.735 68.868 -0.363 0.000 0.939 144 T HN 0.497 nan 8.240 nan 0.000 0.506 145 H N -0.060 119.024 119.070 0.024 0.000 2.996 145 H HA 0.347 4.903 4.556 0.000 0.000 0.368 145 H C 0.684 176.027 175.328 0.024 0.000 1.185 145 H CA -0.760 55.300 56.048 0.021 0.000 1.160 145 H CB 2.026 31.799 29.762 0.018 0.000 1.820 145 H HN 0.143 nan 8.280 nan 0.000 0.547 146 E N 1.698 121.981 120.200 0.139 0.000 2.136 146 E HA -0.182 4.169 4.350 0.000 0.000 0.202 146 E C -0.221 176.431 176.600 0.086 0.000 1.019 146 E CA 1.611 58.063 56.400 0.087 0.000 0.819 146 E CB 0.372 30.112 29.700 0.067 0.000 0.739 146 E HN 0.384 nan 8.360 nan 0.000 0.458 150 R N 0.328 120.876 120.500 0.080 0.000 2.543 150 R HA 0.524 4.864 4.340 0.000 0.000 0.268 150 R C 0.773 177.115 176.300 0.070 0.000 1.067 150 R CA -0.448 55.694 56.100 0.069 0.000 1.142 150 R CB 0.452 30.789 30.300 0.061 0.000 1.110 150 R HN 0.522 nan 8.270 nan 0.000 0.549 151 Q N 0.401 120.245 119.800 0.072 0.000 2.540 151 Q HA 0.032 4.372 4.340 0.000 0.000 0.256 151 Q C -0.266 175.786 176.000 0.087 0.000 1.084 151 Q CA 0.403 56.257 55.803 0.084 0.000 0.956 151 Q CB 0.409 29.203 28.738 0.092 0.000 1.303 151 Q HN 0.610 nan 8.270 nan 0.000 0.509 152 S N -0.465 115.300 115.700 0.107 0.000 2.610 152 S HA 0.199 4.670 4.470 0.000 0.000 0.273 152 S C 0.848 175.559 174.600 0.185 0.000 1.274 152 S CA -0.106 58.155 58.200 0.102 0.000 1.023 152 S CB 0.651 63.881 63.200 0.049 0.000 0.962 152 S HN 0.645 nan 8.310 nan 0.000 0.523 153 T N 1.469 116.111 114.554 0.147 0.000 3.086 153 T HA 0.349 4.699 4.350 0.000 0.000 0.250 153 T C 0.344 175.184 174.700 0.234 0.000 1.074 153 T CA -0.284 61.923 62.100 0.179 0.000 0.988 153 T CB 0.014 68.940 68.868 0.097 0.000 0.988 153 T HN 0.404 nan 8.240 nan 0.000 0.530 154 R N 1.085 121.668 120.500 0.139 0.000 2.637 154 R HA 0.565 4.906 4.340 0.000 0.000 0.291 154 R C -0.949 175.177 176.300 -0.290 0.000 0.963 154 R CA -1.269 54.836 56.100 0.008 0.000 0.901 154 R CB 1.586 31.865 30.300 -0.035 0.000 1.160 154 R HN 0.212 nan 8.270 nan 0.000 0.457 155 L N 2.154 123.028 121.223 -0.582 0.000 2.410 155 L HA 0.263 4.603 4.340 0.000 0.000 0.273 155 L C -0.393 176.194 176.870 -0.472 0.000 1.152 155 L CA 0.746 54.977 54.840 -1.016 0.000 0.855 155 L CB 0.257 41.777 42.059 -0.898 0.000 1.129 155 L HN 0.446 nan 8.230 nan 0.000 0.463 156 K N 6.195 126.359 120.400 -0.393 0.000 2.385 156 K HA 0.698 5.018 4.320 0.000 0.000 0.248 156 K C -0.914 175.591 176.600 -0.158 0.000 0.955 156 K CA -0.790 55.369 56.287 -0.214 0.000 0.816 156 K CB 2.267 34.675 32.500 -0.153 0.000 1.250 156 K HN 0.766 nan 8.250 nan 0.000 0.434 157 M N 0.632 120.168 119.600 -0.105 0.000 2.644 157 M HA 0.730 5.210 4.480 0.000 0.000 0.304 157 M C -1.640 174.639 176.300 -0.035 0.000 1.215 157 M CA -1.206 54.057 55.300 -0.061 0.000 0.871 157 M CB 2.034 34.597 32.600 -0.061 0.000 1.740 157 M HN 0.506 nan 8.290 nan 0.000 0.464 158 L N 0.840 122.056 121.223 -0.012 0.000 2.588 158 L HA 0.486 4.827 4.340 0.000 0.000 0.263 158 L C -1.457 175.411 176.870 -0.005 0.000 0.935 158 L CA -0.051 54.787 54.840 -0.003 0.000 0.891 158 L CB 2.459 44.523 42.059 0.008 0.000 1.318 158 L HN 0.972 nan 8.230 nan 0.000 0.409 159 E N 3.640 123.837 120.200 -0.005 0.000 2.180 159 E HA 0.514 4.864 4.350 0.000 0.000 0.283 159 E C -1.046 175.542 176.600 -0.020 0.000 1.061 159 E CA -0.532 55.857 56.400 -0.018 0.000 0.861 159 E CB 0.923 30.622 29.700 -0.000 0.000 1.056 159 E HN 0.561 nan 8.360 nan 0.000 0.407 160 V N 2.719 122.600 119.914 -0.055 0.000 2.409 160 V HA 0.549 4.670 4.120 0.000 0.000 0.291 160 V C -2.598 173.441 176.094 -0.091 0.000 1.020 160 V CA -2.831 59.447 62.300 -0.036 0.000 0.848 160 V CB 1.179 33.004 31.823 0.002 0.000 0.990 160 V HN 0.570 nan 8.190 nan 0.000 0.430 161 P HA 0.233 nan 4.420 nan 0.000 0.269 161 P C -0.972 176.298 177.300 -0.049 0.000 1.209 161 P CA 0.165 63.253 63.100 -0.020 0.000 0.776 161 P CB 0.147 31.869 31.700 0.037 0.000 0.876 162 Y N 0.827 121.120 120.300 -0.011 0.000 2.425 162 Y HA 0.163 4.713 4.550 0.000 0.000 0.331 162 Y C 0.748 176.601 175.900 -0.078 0.000 1.157 162 Y CA 0.367 58.438 58.100 -0.050 0.000 1.372 162 Y CB 0.294 38.682 38.460 -0.120 0.000 1.253 162 Y HN 0.057 nan 8.280 nan 0.000 0.536 163 V N 3.669 123.607 119.914 0.040 0.000 2.472 163 V HA 0.082 4.202 4.120 0.000 0.000 0.290 163 V C -0.166 175.860 176.094 -0.114 0.000 1.037 163 V CA -1.252 60.957 62.300 -0.153 0.000 0.908 163 V CB 1.576 33.098 31.823 -0.502 0.000 0.985 163 V HN 0.702 nan 8.190 nan 0.000 0.454 164 D N 2.632 122.958 120.400 -0.123 0.000 2.533 164 D HA -0.041 4.599 4.640 0.000 0.000 0.236 164 D C 1.327 177.575 176.300 -0.087 0.000 1.137 164 D CA 0.482 54.430 54.000 -0.086 0.000 0.867 164 D CB 0.618 41.378 40.800 -0.067 0.000 1.170 164 D HN 0.523 nan 8.370 nan 0.000 0.474 165 R N 3.211 123.679 120.500 -0.054 0.000 2.091 165 R HA -0.199 4.141 4.340 0.000 0.000 0.238 165 R C 1.787 178.074 176.300 -0.022 0.000 1.136 165 R CA 1.287 57.370 56.100 -0.030 0.000 0.959 165 R CB -0.117 30.170 30.300 -0.021 0.000 0.856 165 R HN 0.567 nan 8.270 nan 0.000 0.437 166 N N -0.199 118.487 118.700 -0.023 0.000 2.142 166 N HA -0.105 4.636 4.740 0.000 0.000 0.186 166 N C 1.434 176.944 175.510 0.000 0.000 1.023 166 N CA 1.633 54.679 53.050 -0.007 0.000 0.852 166 N CB -0.008 38.474 38.487 -0.008 0.000 0.998 166 N HN 0.135 nan 8.380 nan 0.000 0.424 167 S N 0.393 116.082 115.700 -0.018 0.000 2.370 167 S HA -0.152 4.318 4.470 0.000 0.000 0.226 167 S C 2.411 177.028 174.600 0.028 0.000 1.033 167 S CA 1.440 59.641 58.200 0.002 0.000 1.011 167 S CB -0.542 62.635 63.200 -0.038 0.000 0.852 167 S HN 0.738 nan 8.310 nan 0.000 0.457 168 C N 1.639 120.906 119.300 -0.055 0.000 2.457 168 C HA 0.197 4.657 4.460 0.000 0.000 0.278 168 C C 2.251 177.290 174.990 0.082 0.000 1.309 168 C CA 0.070 59.089 59.018 0.001 0.000 1.735 168 C CB -1.072 26.603 27.740 -0.109 0.000 1.992 168 C HN 0.406 nan 8.230 nan 0.000 0.493 169 K N 0.535 120.967 120.400 0.053 0.000 2.097 169 K HA -0.052 4.268 4.320 0.000 0.000 0.206 169 K C 2.198 178.842 176.600 0.074 0.000 1.049 169 K CA 1.061 57.389 56.287 0.069 0.000 0.933 169 K CB -0.309 32.220 32.500 0.047 0.000 0.717 169 K HN 0.391 nan 8.250 nan 0.000 0.442 170 L N 1.240 122.503 121.223 0.067 0.000 2.056 170 L HA -0.128 4.212 4.340 0.000 0.000 0.207 170 L C 2.336 179.252 176.870 0.078 0.000 1.078 170 L CA 2.018 56.895 54.840 0.062 0.000 0.749 170 L CB -0.972 41.121 42.059 0.056 0.000 0.901 170 L HN 0.211 nan 8.230 nan 0.000 0.433 171 S N -2.325 113.451 115.700 0.126 0.000 2.527 171 S HA -0.022 4.449 4.470 0.000 0.000 0.222 171 S C 1.206 175.873 174.600 0.112 0.000 0.985 171 S CA 0.138 58.417 58.200 0.133 0.000 0.921 171 S CB -0.155 63.191 63.200 0.242 0.000 0.772 171 S HN 0.338 nan 8.310 nan 0.000 0.529 172 S N 1.245 117.023 115.700 0.129 0.000 2.585 172 S HA 0.471 4.941 4.470 0.000 0.000 0.277 172 S C 0.927 175.561 174.600 0.056 0.000 1.241 172 S CA -0.162 58.131 58.200 0.155 0.000 1.041 172 S CB 1.308 64.660 63.200 0.252 0.000 0.987 172 S HN 0.513 nan 8.310 nan 0.000 0.512 173 S N 2.621 118.291 115.700 -0.050 0.000 2.540 173 S HA 0.378 4.848 4.470 0.000 0.000 0.218 173 S C -0.252 174.015 174.600 -0.555 0.000 0.977 173 S CA -0.424 57.580 58.200 -0.326 0.000 0.918 173 S CB -0.362 62.545 63.200 -0.488 0.000 0.806 173 S HN 0.491 nan 8.310 nan 0.000 0.496 174 F N 0.767 120.768 119.950 0.085 0.000 2.593 174 F HA 0.568 5.095 4.527 0.000 0.000 0.320 174 F C 0.061 175.923 175.800 0.104 0.000 1.060 174 F CA -1.784 56.235 58.000 0.031 0.000 0.940 174 F CB 1.037 39.971 39.000 -0.109 0.000 1.268 174 F HN -0.087 nan 8.300 nan 0.000 0.475 175 I N 4.027 124.753 120.570 0.261 0.000 2.517 175 I HA 0.049 4.219 4.170 0.000 0.000 0.285 175 I C -0.379 175.879 176.117 0.234 0.000 1.106 175 I CA 0.033 61.445 61.300 0.186 0.000 1.402 175 I CB 0.165 38.235 38.000 0.117 0.000 1.399 175 I HN 0.201 nan 8.210 nan 0.000 0.535 176 I N 6.753 127.444 120.570 0.202 0.000 2.291 176 I HA 0.100 4.270 4.170 0.000 0.000 0.292 176 I C 1.019 177.202 176.117 0.111 0.000 1.064 176 I CA -0.072 61.340 61.300 0.188 0.000 1.269 176 I CB 0.292 38.373 38.000 0.135 0.000 1.418 176 I HN 0.600 nan 8.210 nan 0.000 0.485 177 T N 2.689 117.300 114.554 0.094 0.000 2.770 177 T HA 0.166 4.517 4.350 0.000 0.000 0.281 177 T C 0.849 175.550 174.700 0.002 0.000 0.981 177 T CA -0.381 61.735 62.100 0.027 0.000 0.955 177 T CB 1.042 69.895 68.868 -0.026 0.000 1.060 177 T HN 0.564 nan 8.240 nan 0.000 0.531 178 Q N 0.090 119.867 119.800 -0.038 0.000 2.515 178 Q HA 0.051 4.391 4.340 0.000 0.000 0.212 178 Q C 0.903 176.860 176.000 -0.071 0.000 0.970 178 Q CA 0.247 56.023 55.803 -0.045 0.000 0.941 178 Q CB -0.049 28.654 28.738 -0.059 0.000 0.998 178 Q HN 0.519 nan 8.270 nan 0.000 0.518 179 N N -0.229 118.410 118.700 -0.102 0.000 2.230 179 N HA 0.154 4.894 4.740 0.000 0.000 0.202 179 N C -0.191 175.353 175.510 0.058 0.000 1.119 179 N CA 0.427 53.433 53.050 -0.072 0.000 0.851 179 N CB 0.561 38.919 38.487 -0.215 0.000 0.990 179 N HN 0.228 nan 8.380 nan 0.000 0.497 180 M N -0.125 119.508 119.600 0.054 0.000 2.691 180 M HA 0.537 5.017 4.480 0.000 0.000 0.293 180 M C -1.153 175.219 176.300 0.121 0.000 1.259 180 M CA -1.090 54.230 55.300 0.034 0.000 0.827 180 M CB 2.487 35.099 32.600 0.019 0.000 1.753 180 M HN -0.074 nan 8.290 nan 0.000 0.465 181 F N -1.441 118.513 119.950 0.007 0.000 2.686 181 F HA 0.847 5.374 4.527 0.000 0.000 0.311 181 F C -1.823 173.978 175.800 0.002 0.000 1.128 181 F CA -1.444 56.553 58.000 -0.005 0.000 0.946 181 F CB 0.821 39.823 39.000 0.004 0.000 1.336 181 F HN 0.582 nan 8.300 nan 0.000 0.457 182 C N 2.013 121.476 119.300 0.271 0.000 2.435 182 C HA 0.996 5.456 4.460 0.000 0.000 0.333 182 C C -0.032 175.090 174.990 0.220 0.000 1.202 182 C CA -0.152 58.939 59.018 0.121 0.000 1.830 182 C CB 0.581 28.292 27.740 -0.047 0.000 2.326 182 C HN 1.114 nan 8.230 nan 0.000 0.507 183 A N 1.886 124.824 122.820 0.196 0.000 2.488 183 A HA 0.978 5.298 4.320 0.000 0.000 0.298 183 A C -0.102 177.601 177.584 0.199 0.000 1.044 183 A CA 0.426 52.525 52.037 0.104 0.000 0.693 183 A CB 1.259 20.186 19.000 -0.120 0.000 1.272 183 A HN 2.029 nan 8.150 nan 0.000 0.402 184 G N 0.071 108.969 108.800 0.163 0.000 2.384 184 G HA2 0.404 4.364 3.960 0.000 0.000 0.150 184 G HA3 0.404 4.364 3.960 0.000 0.000 0.150 184 G C 1.102 176.153 174.900 0.251 0.000 1.269 184 G CA 0.845 46.076 45.100 0.218 0.000 1.094 184 G HN 2.122 nan 8.290 nan 0.000 0.467 185 T N -0.287 114.234 114.554 -0.055 0.000 2.777 185 T HA -0.341 4.009 4.350 0.000 0.000 0.259 185 T C 1.350 176.038 174.700 -0.020 0.000 1.034 185 T CA 2.539 64.615 62.100 -0.040 0.000 1.161 185 T CB -0.703 68.154 68.868 -0.018 0.000 0.843 185 T HN 0.866 nan 8.240 nan 0.000 0.477 186 K N 1.368 121.768 120.400 -0.000 0.000 2.591 186 K HA -0.088 4.233 4.320 0.000 0.000 0.280 186 K C 0.395 177.000 176.600 0.007 0.000 0.964 186 K CA 0.252 56.545 56.287 0.010 0.000 1.014 186 K CB 0.269 32.783 32.500 0.022 0.000 0.877 186 K HN 0.241 nan 8.250 nan 0.000 0.502 187 Q N 3.230 123.038 119.800 0.014 0.000 2.642 187 Q HA 0.095 4.435 4.340 0.000 0.000 0.319 187 Q C -0.919 175.093 176.000 0.020 0.000 1.030 187 Q CA 0.556 56.370 55.803 0.018 0.000 0.943 187 Q CB 0.126 28.881 28.738 0.029 0.000 1.323 187 Q HN 0.488 nan 8.270 nan 0.000 0.419 188 E N 0.530 120.742 120.200 0.020 0.000 2.234 188 E HA 0.505 4.855 4.350 0.000 0.000 0.266 188 E C -1.189 175.431 176.600 0.034 0.000 0.877 188 E CA -0.498 55.915 56.400 0.022 0.000 0.758 188 E CB 1.694 31.407 29.700 0.023 0.000 1.170 188 E HN -0.021 nan 8.360 nan 0.000 0.415 189 D N 0.467 120.887 120.400 0.034 0.000 2.807 189 D HA 0.375 5.015 4.640 0.000 0.000 0.279 189 D C -1.441 174.886 176.300 0.044 0.000 1.247 189 D CA -0.364 53.668 54.000 0.053 0.000 0.749 189 D CB 1.134 41.956 40.800 0.036 0.000 1.264 189 D HN 0.442 nan 8.370 nan 0.000 0.421 190 A N -0.013 122.843 122.820 0.059 0.000 2.267 190 A HA 0.723 5.043 4.320 0.000 0.000 0.271 190 A C 0.238 177.832 177.584 0.016 0.000 1.131 190 A CA 0.164 52.226 52.037 0.042 0.000 0.818 190 A CB 0.428 19.452 19.000 0.040 0.000 1.118 190 A HN 0.828 nan 8.150 nan 0.000 0.501 191 C N -2.413 116.900 119.300 0.021 0.000 3.272 191 C HA 0.554 5.014 4.460 0.000 0.000 0.363 191 C C -0.691 174.329 174.990 0.050 0.000 1.514 191 C CA -0.502 58.533 59.018 0.028 0.000 1.185 191 C CB 0.679 28.434 27.740 0.024 0.000 1.716 191 C HN 1.088 nan 8.230 nan 0.000 0.440 192 Q N 0.757 120.594 119.800 0.062 0.000 2.262 192 Q HA 0.424 4.764 4.340 0.000 0.000 0.298 192 Q C 0.904 176.957 176.000 0.089 0.000 1.083 192 Q CA 2.369 58.224 55.803 0.085 0.000 0.962 192 Q CB 0.026 28.813 28.738 0.081 0.000 1.104 192 Q HN 1.910 nan 8.270 nan 0.000 0.376 193 G N 3.897 112.760 108.800 0.104 0.000 2.278 193 G HA2 -0.187 3.773 3.960 0.000 0.000 0.210 193 G HA3 -0.187 3.773 3.960 0.000 0.000 0.210 193 G C 0.401 175.350 174.900 0.081 0.000 1.000 193 G CA 0.142 45.300 45.100 0.096 0.000 0.635 193 G HN 0.656 nan 8.290 nan 0.000 0.495 194 D N 1.235 121.683 120.400 0.080 0.000 2.350 194 D HA 0.216 4.856 4.640 0.000 0.000 0.213 194 D C 1.198 177.541 176.300 0.072 0.000 1.031 194 D CA 0.578 54.624 54.000 0.075 0.000 0.861 194 D CB 0.276 41.116 40.800 0.066 0.000 0.926 194 D HN 0.347 nan 8.370 nan 0.000 0.520 195 S N -0.273 115.481 115.700 0.090 0.000 2.558 195 S HA 0.288 4.759 4.470 0.000 0.000 0.293 195 S C 1.605 176.234 174.600 0.049 0.000 1.292 195 S CA 0.736 59.016 58.200 0.133 0.000 1.063 195 S CB 0.957 64.331 63.200 0.289 0.000 0.831 195 S HN 0.471 nan 8.310 nan 0.000 0.499 196 G N 2.093 110.937 108.800 0.074 0.000 2.234 196 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 196 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 196 G C 0.493 175.429 174.900 0.060 0.000 0.987 196 G CA 0.070 45.185 45.100 0.024 0.000 0.625 196 G HN 1.132 nan 8.290 nan 0.000 0.532 197 G N 0.683 109.534 108.800 0.085 0.000 2.683 197 G HA2 0.551 4.511 3.960 0.000 0.000 0.260 197 G HA3 0.551 4.511 3.960 0.000 0.000 0.260 197 G C -1.874 173.134 174.900 0.181 0.000 1.238 197 G CA -0.092 45.082 45.100 0.123 0.000 0.934 197 G HN 0.387 nan 8.290 nan 0.000 0.534 198 P HA 0.186 nan 4.420 nan 0.000 0.286 198 P C -1.154 176.309 177.300 0.272 0.000 1.261 198 P CA -0.197 63.048 63.100 0.241 0.000 0.821 198 P CB 1.529 33.390 31.700 0.267 0.000 1.013 199 H N 2.398 121.570 119.070 0.170 0.000 2.823 199 H HA 0.442 4.999 4.556 0.000 0.000 0.332 199 H C -1.294 174.098 175.328 0.106 0.000 0.980 199 H CA -0.630 55.488 56.048 0.115 0.000 1.286 199 H CB 1.434 31.239 29.762 0.071 0.000 1.541 199 H HN 0.221 nan 8.280 nan 0.000 0.521 200 V N 2.563 122.413 119.914 -0.106 0.000 3.046 200 V HA 0.742 4.862 4.120 0.000 0.000 0.316 200 V C -0.336 175.749 176.094 -0.015 0.000 1.104 200 V CA -0.752 61.553 62.300 0.008 0.000 1.006 200 V CB 1.925 33.723 31.823 -0.041 0.000 1.058 200 V HN 0.723 nan 8.190 nan 0.000 0.440 201 T N 2.092 116.717 114.554 0.119 0.000 2.848 201 T HA 0.523 4.873 4.350 0.000 0.000 0.285 201 T C -0.528 174.231 174.700 0.099 0.000 0.995 201 T CA -0.473 61.697 62.100 0.117 0.000 0.970 201 T CB 1.570 70.545 68.868 0.178 0.000 0.976 201 T HN 0.907 nan 8.240 nan 0.000 0.441 202 R N 2.426 122.887 120.500 -0.065 0.000 2.297 202 R HA 0.552 4.892 4.340 0.000 0.000 0.308 202 R C -1.542 174.781 176.300 0.039 0.000 1.029 202 R CA -0.497 55.417 56.100 -0.310 0.000 0.929 202 R CB 0.461 30.367 30.300 -0.656 0.000 1.046 202 R HN 0.584 nan 8.270 nan 0.000 0.461 203 F N 4.866 124.823 119.950 0.011 0.000 2.745 203 F HA 0.262 4.789 4.527 0.000 0.000 0.343 203 F C -0.686 175.192 175.800 0.131 0.000 1.196 203 F CA -0.631 57.440 58.000 0.118 0.000 1.021 203 F CB 0.837 39.994 39.000 0.262 0.000 1.297 203 F HN 0.676 nan 8.300 nan 0.000 0.486 204 K N 5.568 125.704 120.400 -0.441 0.000 3.393 204 K HA -0.225 4.095 4.320 0.000 0.000 0.272 204 K C -0.406 176.136 176.600 -0.097 0.000 1.004 204 K CA 1.052 57.155 56.287 -0.307 0.000 0.764 204 K CB -1.038 31.252 32.500 -0.351 0.000 1.373 204 K HN 0.884 nan 8.250 nan 0.000 0.458 205 D N -1.631 118.707 120.400 -0.103 0.000 2.983 205 D HA -0.144 4.496 4.640 0.000 0.000 0.225 205 D C -0.488 175.827 176.300 0.024 0.000 1.174 205 D CA 1.935 55.920 54.000 -0.026 0.000 0.831 205 D CB -0.920 39.897 40.800 0.028 0.000 1.104 205 D HN 0.465 nan 8.370 nan 0.000 0.421 206 T N 0.445 114.972 114.554 -0.045 0.000 2.841 206 T HA 0.433 4.783 4.350 0.000 0.000 0.285 206 T C -0.409 174.138 174.700 -0.256 0.000 0.991 206 T CA -0.491 61.575 62.100 -0.057 0.000 0.966 206 T CB 1.142 69.996 68.868 -0.024 0.000 0.962 206 T HN -0.112 nan 8.240 nan 0.000 0.438 207 Y N 2.413 122.514 120.300 -0.331 0.000 2.341 207 Y HA 0.563 5.113 4.550 0.000 0.000 0.340 207 Y C -0.263 175.233 175.900 -0.673 0.000 0.997 207 Y CA -1.175 56.690 58.100 -0.391 0.000 1.149 207 Y CB 0.453 38.622 38.460 -0.486 0.000 1.171 207 Y HN 0.528 nan 8.280 nan 0.000 0.494 208 F N 1.620 121.545 119.950 -0.042 0.000 2.450 208 F HA 0.510 5.037 4.527 0.000 0.000 0.332 208 F C -0.214 175.564 175.800 -0.035 0.000 1.093 208 F CA -1.467 56.518 58.000 -0.024 0.000 1.003 208 F CB 1.104 40.163 39.000 0.098 0.000 1.151 208 F HN 0.055 nan 8.300 nan 0.000 0.474 209 V N 1.667 121.652 119.914 0.118 0.000 2.446 209 V HA 0.144 4.265 4.120 0.000 0.000 0.276 209 V C 0.621 176.854 176.094 0.230 0.000 1.030 209 V CA 0.210 62.584 62.300 0.123 0.000 1.033 209 V CB 0.240 32.124 31.823 0.103 0.000 0.993 209 V HN 1.034 nan 8.190 nan 0.000 0.477 210 T N 0.543 115.280 114.554 0.304 0.000 2.959 210 T HA 0.489 4.839 4.350 0.000 0.000 0.254 210 T C 0.676 175.625 174.700 0.414 0.000 1.003 210 T CA 0.423 62.721 62.100 0.329 0.000 0.950 210 T CB 0.760 69.833 68.868 0.341 0.000 1.090 210 T HN 1.013 nan 8.240 nan 0.000 0.503 211 G N 0.477 109.540 108.800 0.439 0.000 2.649 211 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 211 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 211 G C -2.116 172.969 174.900 0.309 0.000 1.426 211 G CA -0.986 44.326 45.100 0.353 0.000 0.794 211 G HN 0.305 nan 8.290 nan 0.000 0.483 212 I N 0.704 121.413 120.570 0.231 0.000 2.447 212 I HA 0.267 4.437 4.170 0.000 0.000 0.287 212 I C 0.052 176.249 176.117 0.133 0.000 1.023 212 I CA -1.027 60.386 61.300 0.188 0.000 1.083 212 I CB 2.313 40.373 38.000 0.101 0.000 1.245 212 I HN 0.203 nan 8.210 nan 0.000 0.434 213 V N 5.189 125.185 119.914 0.137 0.000 2.506 213 V HA -0.064 4.056 4.120 0.000 0.000 0.296 213 V C 0.920 176.959 176.094 -0.092 0.000 1.004 213 V CA 0.792 63.024 62.300 -0.114 0.000 1.150 213 V CB 0.582 32.408 31.823 0.005 0.000 0.911 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.126 120.667 115.700 -0.265 0.000 2.877 214 S HA 0.348 4.818 4.470 0.000 0.000 0.230 214 S C 0.011 174.650 174.600 0.065 0.000 0.999 214 S CA 0.129 58.317 58.200 -0.020 0.000 0.866 214 S CB 0.501 63.714 63.200 0.022 0.000 0.819 214 S HN 0.898 nan 8.310 nan 0.000 0.607 215 W N -0.483 120.656 121.300 -0.269 0.000 2.937 215 W HA 0.612 5.273 4.660 0.001 0.000 0.360 215 W C -0.754 175.625 176.519 -0.233 0.000 1.215 215 W CA -0.648 56.534 57.345 -0.272 0.000 1.183 215 W CB 0.315 29.529 29.460 -0.411 0.000 1.458 215 W HN 0.459 nan 8.180 nan 0.000 0.574 216 G N 0.252 109.148 108.800 0.161 0.000 2.673 216 G HA2 0.460 4.420 3.960 0.000 0.000 0.292 216 G HA3 0.460 4.420 3.960 0.000 0.000 0.292 216 G C -1.986 173.054 174.900 0.233 0.000 1.450 216 G CA -0.926 44.217 45.100 0.071 0.000 0.837 216 G HN 0.390 nan 8.290 nan 0.000 0.505 217 E N 0.750 121.084 120.200 0.224 0.000 1.936 217 E HA 0.469 4.820 4.350 0.000 0.000 0.267 217 E C 0.792 177.451 176.600 0.099 0.000 1.076 217 E CA 0.555 57.080 56.400 0.208 0.000 0.870 217 E CB 0.910 30.753 29.700 0.239 0.000 1.093 217 E HN 1.346 nan 8.360 nan 0.000 0.411 221 A N 2.057 124.878 122.820 0.002 0.000 2.979 221 A HA -0.238 4.082 4.320 0.000 0.000 0.260 221 A C 1.327 178.896 177.584 -0.025 0.000 1.282 221 A CA 1.997 54.031 52.037 -0.005 0.000 0.971 221 A CB -1.461 17.546 19.000 0.013 0.000 1.124 221 A HN 0.925 nan 8.150 nan 0.000 0.826 222 R N -0.962 119.520 120.500 -0.031 0.000 0.631 222 R HA 0.251 4.591 4.340 0.000 0.000 0.045 222 R C 1.998 178.247 176.300 -0.085 0.000 0.423 222 R CA 0.744 56.820 56.100 -0.041 0.000 2.169 222 R CB -0.722 29.561 30.300 -0.028 0.000 0.471 222 R HN 1.472 nan 8.270 nan 0.000 0.808 223 G N 1.164 109.844 108.800 -0.200 0.000 2.389 223 G HA2 -0.305 3.655 3.960 0.000 0.000 0.319 223 G HA3 -0.305 3.655 3.960 0.000 0.000 0.319 223 G C -0.197 174.529 174.900 -0.291 0.000 0.972 223 G CA 1.251 46.226 45.100 -0.209 0.000 0.740 223 G HN 0.157 nan 8.290 nan 0.000 0.516 224 K N -1.060 119.108 120.400 -0.387 0.000 2.371 224 K HA 0.646 4.966 4.320 0.000 0.000 0.251 224 K C -0.762 175.560 176.600 -0.463 0.000 0.934 224 K CA -0.781 55.322 56.287 -0.306 0.000 0.798 224 K CB 1.737 34.172 32.500 -0.107 0.000 1.204 224 K HN 0.137 nan 8.250 nan 0.000 0.427 225 Y N -0.994 119.297 120.300 -0.017 0.000 2.730 225 Y HA 0.613 5.163 4.550 0.000 0.000 0.325 225 Y C 1.088 176.934 175.900 -0.089 0.000 1.132 225 Y CA -0.991 57.095 58.100 -0.024 0.000 1.206 225 Y CB 1.191 39.645 38.460 -0.010 0.000 1.390 225 Y HN 0.642 nan 8.280 nan 0.000 0.555 226 G N 0.940 109.824 108.800 0.141 0.000 2.356 226 G HA2 0.572 4.533 3.960 0.000 0.000 0.322 226 G HA3 0.572 4.533 3.960 0.000 0.000 0.322 226 G C -1.272 173.477 174.900 -0.252 0.000 1.125 226 G CA -0.448 44.609 45.100 -0.071 0.000 0.885 226 G HN 0.278 nan 8.290 nan 0.000 0.467 227 I N 1.688 121.816 120.570 -0.735 0.000 2.354 227 I HA 0.390 4.561 4.170 0.000 0.000 0.292 227 I C -0.891 174.637 176.117 -0.982 0.000 0.989 227 I CA -1.497 59.268 61.300 -0.892 0.000 1.188 227 I CB 0.705 37.702 38.000 -1.672 0.000 1.342 227 I HN 0.333 nan 8.210 nan 0.000 0.457 228 Y N 2.781 122.620 120.300 -0.767 0.000 2.524 228 Y HA 0.442 4.992 4.550 0.000 0.000 0.344 228 Y C 0.830 176.357 175.900 -0.621 0.000 1.012 228 Y CA -0.991 56.646 58.100 -0.772 0.000 1.068 228 Y CB 1.470 39.182 38.460 -1.247 0.000 1.249 228 Y HN 0.404 nan 8.280 nan 0.000 0.468 229 T N 2.249 116.707 114.554 -0.160 0.000 2.851 229 T HA 0.115 4.466 4.350 0.000 0.000 0.298 229 T C -0.072 174.705 174.700 0.129 0.000 0.977 229 T CA -0.651 61.449 62.100 0.000 0.000 1.126 229 T CB 0.164 69.040 68.868 0.012 0.000 0.916 229 T HN 0.378 nan 8.240 nan 0.000 0.529 230 K N 3.758 124.319 120.400 0.269 0.000 2.262 230 K HA 0.202 4.523 4.320 0.000 0.000 0.288 230 K C 1.067 177.895 176.600 0.381 0.000 1.090 230 K CA -0.321 56.217 56.287 0.418 0.000 0.918 230 K CB -0.002 32.699 32.500 0.335 0.000 1.139 230 K HN 0.369 nan 8.250 nan 0.000 0.462 231 V N 3.008 123.144 119.914 0.370 0.000 2.392 231 V HA -0.281 3.840 4.120 0.000 0.000 0.249 231 V C 2.216 178.474 176.094 0.274 0.000 1.059 231 V CA 2.420 64.930 62.300 0.351 0.000 1.051 231 V CB -0.734 31.263 31.823 0.291 0.000 0.658 231 V HN 0.980 nan 8.190 nan 0.000 0.455 232 T N -1.613 113.042 114.554 0.167 0.000 2.977 232 T HA -0.049 4.301 4.350 0.000 0.000 0.271 232 T C 1.674 176.389 174.700 0.026 0.000 1.105 232 T CA 1.189 63.339 62.100 0.083 0.000 1.116 232 T CB -0.282 68.592 68.868 0.008 0.000 0.878 232 T HN 0.479 nan 8.240 nan 0.000 0.509 233 A N 0.220 123.021 122.820 -0.031 0.000 2.123 233 A HA 0.424 4.744 4.320 0.000 0.000 0.214 233 A C 1.255 178.530 177.584 -0.516 0.000 1.152 233 A CA 0.166 52.011 52.037 -0.320 0.000 0.728 233 A CB -0.474 18.215 19.000 -0.519 0.000 0.814 233 A HN 0.564 nan 8.150 nan 0.000 0.464 234 F N -1.000 119.038 119.950 0.146 0.000 2.698 234 F HA 0.335 4.862 4.527 0.000 0.000 0.304 234 F C 1.262 177.235 175.800 0.290 0.000 1.108 234 F CA -0.422 57.724 58.000 0.244 0.000 1.263 234 F CB -0.053 39.082 39.000 0.225 0.000 1.013 234 F HN 0.021 nan 8.300 nan 0.000 0.532 235 L N -0.186 121.215 121.223 0.297 0.000 2.043 235 L HA -0.266 4.074 4.340 0.000 0.000 0.212 235 L C 2.196 179.194 176.870 0.214 0.000 1.075 235 L CA 1.479 56.460 54.840 0.235 0.000 0.752 235 L CB -0.344 41.806 42.059 0.151 0.000 0.891 235 L HN 0.052 nan 8.230 nan 0.000 0.432 236 K N -1.198 119.326 120.400 0.207 0.000 2.062 236 K HA -0.179 4.141 4.320 0.000 0.000 0.205 236 K C 1.567 178.289 176.600 0.202 0.000 1.051 236 K CA 1.091 57.475 56.287 0.162 0.000 0.941 236 K CB -0.604 31.978 32.500 0.136 0.000 0.719 236 K HN 0.281 nan 8.250 nan 0.000 0.440 237 W N 1.450 122.851 121.300 0.168 0.000 2.335 237 W HA -0.158 4.502 4.660 0.000 0.000 0.311 237 W C 1.483 178.079 176.519 0.128 0.000 1.213 237 W CA 1.671 59.132 57.345 0.192 0.000 1.274 237 W CB -0.238 29.460 29.460 0.395 0.000 1.148 237 W HN -0.047 nan 8.180 nan 0.000 0.498 238 I N 0.107 120.891 120.570 0.357 0.000 2.163 238 I HA -0.354 3.816 4.170 0.000 0.000 0.243 238 I C 2.390 178.448 176.117 -0.098 0.000 1.085 238 I CA 1.899 63.277 61.300 0.130 0.000 1.347 238 I CB -0.823 37.327 38.000 0.250 0.000 1.044 238 I HN 0.006 nan 8.210 nan 0.000 0.408 239 D N 0.872 121.256 120.400 -0.027 0.000 2.092 239 D HA -0.189 4.451 4.640 0.000 0.000 0.193 239 D C 2.361 178.565 176.300 -0.161 0.000 0.994 239 D CA 1.470 55.425 54.000 -0.075 0.000 0.828 239 D CB -0.052 40.742 40.800 -0.011 0.000 0.963 239 D HN 0.315 nan 8.370 nan 0.000 0.450 240 R N 0.421 120.816 120.500 -0.175 0.000 2.091 240 R HA -0.075 4.266 4.340 0.000 0.000 0.238 240 R C 2.549 178.657 176.300 -0.320 0.000 1.136 240 R CA 1.051 57.021 56.100 -0.217 0.000 0.959 240 R CB -0.370 29.802 30.300 -0.213 0.000 0.856 240 R HN 0.039 nan 8.270 nan 0.000 0.437 241 S N 1.099 116.501 115.700 -0.496 0.000 2.400 241 S HA -0.084 4.387 4.470 0.000 0.000 0.232 241 S C 1.650 175.966 174.600 -0.473 0.000 1.025 241 S CA 1.213 59.091 58.200 -0.536 0.000 0.993 241 S CB -0.050 62.685 63.200 -0.773 0.000 0.808 241 S HN 0.293 nan 8.310 nan 0.000 0.478 242 M N 0.436 119.687 119.600 -0.582 0.000 2.654 242 M HA 0.130 4.610 4.480 0.000 0.000 0.217 242 M C 1.136 177.220 176.300 -0.360 0.000 1.183 242 M CA 0.557 55.294 55.300 -0.938 0.000 0.991 242 M CB -0.088 32.026 32.600 -0.811 0.000 1.749 242 M HN 0.157 nan 8.290 nan 0.000 0.475 243 K N -0.863 119.418 120.400 -0.197 0.000 2.556 243 K HA 0.116 4.436 4.320 0.000 0.000 0.201 243 K C 0.914 177.487 176.600 -0.044 0.000 1.423 243 K CA 0.563 56.805 56.287 -0.075 0.000 1.010 243 K CB 0.931 33.381 32.500 -0.083 0.000 1.409 243 K HN 0.309 nan 8.250 nan 0.000 0.538 244 T N 0.000 114.508 114.554 -0.077 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 244 T CB 0.000 68.823 68.868 -0.076 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658