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 2p16_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 0.000 176.070 176.117 -0.079 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.044 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 5.461 125.335 119.914 -0.067 0.000 2.406 17 V HA 0.785 4.905 4.120 0.000 0.000 0.272 17 V C 1.021 177.075 176.094 -0.066 0.000 1.043 17 V CA 0.942 63.179 62.300 -0.105 0.000 0.915 17 V CB 0.568 32.357 31.823 -0.056 0.000 0.988 17 V HN 1.188 nan 8.190 nan 0.000 0.466 18 G N 4.130 112.880 108.800 -0.084 0.000 2.525 18 G HA2 0.312 4.272 3.960 0.000 0.000 0.248 18 G HA3 0.312 4.272 3.960 0.000 0.000 0.248 18 G C 0.577 175.454 174.900 -0.038 0.000 1.238 18 G CA -0.332 44.744 45.100 -0.040 0.000 0.926 18 G HN 2.309 nan 8.290 nan 0.000 0.574 19 G N -1.535 107.253 108.800 -0.020 0.000 2.641 19 G HA2 0.225 4.186 3.960 0.000 0.000 0.254 19 G HA3 0.225 4.186 3.960 0.000 0.000 0.254 19 G C -0.087 174.795 174.900 -0.030 0.000 1.315 19 G CA 1.334 46.421 45.100 -0.022 0.000 0.907 19 G HN 1.717 nan 8.290 nan 0.000 0.572 20 Q N -0.737 119.041 119.800 -0.037 0.000 2.458 20 Q HA 0.569 4.910 4.340 0.000 0.000 0.282 20 Q C -0.231 175.730 176.000 -0.065 0.000 1.106 20 Q CA -0.825 54.952 55.803 -0.043 0.000 0.814 20 Q CB 2.179 30.897 28.738 -0.033 0.000 1.425 20 Q HN 0.767 nan 8.270 nan 0.000 0.437 21 E N 0.536 120.697 120.200 -0.065 0.000 2.344 21 E HA 0.087 4.437 4.350 0.000 0.000 0.270 21 E C -0.944 175.598 176.600 -0.097 0.000 1.021 21 E CA -0.439 55.909 56.400 -0.086 0.000 0.887 21 E CB 0.607 30.269 29.700 -0.063 0.000 0.997 21 E HN 0.518 nan 8.360 nan 0.000 0.429 22 C N 6.401 125.619 119.300 -0.136 0.000 2.657 22 C HA 0.139 4.599 4.460 0.000 0.000 0.404 22 C C 0.443 175.361 174.990 -0.120 0.000 1.369 22 C CA -0.635 58.296 59.018 -0.145 0.000 1.665 22 C CB -0.837 26.783 27.740 -0.201 0.000 2.453 22 C HN 0.582 nan 8.230 nan 0.000 0.599 23 K N 1.890 122.228 120.400 -0.103 0.000 2.107 23 K HA 0.147 4.467 4.320 0.000 0.000 0.251 23 K C 0.077 176.618 176.600 -0.099 0.000 1.012 23 K CA -0.471 55.766 56.287 -0.083 0.000 0.920 23 K CB 0.341 32.804 32.500 -0.062 0.000 1.033 23 K HN 0.613 nan 8.250 nan 0.000 0.478 24 D N 0.461 120.815 120.400 -0.077 0.000 2.660 24 D HA 0.019 4.659 4.640 0.000 0.000 0.253 24 D C 0.970 177.207 176.300 -0.104 0.000 1.256 24 D CA 1.954 55.906 54.000 -0.079 0.000 0.914 24 D CB -0.285 40.483 40.800 -0.054 0.000 1.137 24 D HN 0.678 nan 8.370 nan 0.000 0.542 25 G N 3.496 112.210 108.800 -0.143 0.000 2.176 25 G HA2 -0.322 3.638 3.960 0.000 0.000 0.253 25 G HA3 -0.322 3.638 3.960 0.000 0.000 0.253 25 G C 0.958 175.694 174.900 -0.274 0.000 0.979 25 G CA 0.422 45.409 45.100 -0.188 0.000 0.641 25 G HN 0.583 nan 8.290 nan 0.000 0.530 26 E N -0.984 119.054 120.200 -0.270 0.000 2.371 26 E HA 0.140 4.490 4.350 0.000 0.000 0.194 26 E C 0.733 177.015 176.600 -0.531 0.000 1.012 26 E CA 0.965 57.172 56.400 -0.320 0.000 0.860 26 E CB 0.157 29.736 29.700 -0.202 0.000 0.811 26 E HN 0.535 nan 8.360 nan 0.000 0.502 27 C N 1.542 120.484 119.300 -0.598 0.000 3.359 27 C HA 0.206 4.666 4.460 0.000 0.000 0.194 27 C C -1.417 173.015 174.990 -0.930 0.000 1.659 27 C CA -1.095 57.430 59.018 -0.823 0.000 1.338 27 C CB 0.127 27.615 27.740 -0.420 0.000 2.109 27 C HN 0.274 nan 8.230 nan 0.000 0.518 28 P HA -0.112 nan 4.420 nan 0.000 0.222 28 P C 0.775 177.801 177.300 -0.456 0.000 1.147 28 P CA 1.439 64.129 63.100 -0.682 0.000 0.790 28 P CB 0.013 31.360 31.700 -0.589 0.000 0.780 29 W N -0.441 120.816 121.300 -0.072 0.000 3.256 29 W HA 0.399 5.059 4.660 0.000 0.000 0.269 29 W C 0.694 177.216 176.519 0.005 0.000 1.310 29 W CA -0.710 56.613 57.345 -0.037 0.000 1.673 29 W CB -1.537 27.897 29.460 -0.043 0.000 1.115 29 W HN -0.111 nan 8.180 nan 0.000 0.686 30 Q N 2.558 122.372 119.800 0.022 0.000 2.332 30 Q HA 0.466 4.806 4.340 0.000 0.000 0.263 30 Q C -0.390 175.680 176.000 0.116 0.000 0.979 30 Q CA 0.332 56.195 55.803 0.100 0.000 0.885 30 Q CB 0.993 29.747 28.738 0.027 0.000 1.218 30 Q HN 0.248 nan 8.270 nan 0.000 0.405 31 A N 3.800 126.697 122.820 0.130 0.000 2.423 31 A HA 0.796 5.116 4.320 0.000 0.000 0.304 31 A C -1.863 175.762 177.584 0.068 0.000 1.104 31 A CA -0.753 51.340 52.037 0.093 0.000 0.757 31 A CB 1.441 20.489 19.000 0.081 0.000 1.313 31 A HN 0.700 nan 8.150 nan 0.000 0.423 32 L N 1.370 122.594 121.223 0.003 0.000 2.406 32 L HA 0.576 4.917 4.340 0.000 0.000 0.272 32 L C -1.433 175.341 176.870 -0.161 0.000 0.980 32 L CA -0.219 54.563 54.840 -0.097 0.000 0.831 32 L CB 1.481 43.423 42.059 -0.196 0.000 1.253 32 L HN 0.612 nan 8.230 nan 0.000 0.406 33 L N 6.572 127.595 121.223 -0.333 0.000 2.278 33 L HA 0.458 4.799 4.340 0.000 0.000 0.287 33 L C -0.032 176.580 176.870 -0.429 0.000 1.072 33 L CA -0.420 54.157 54.840 -0.438 0.000 0.819 33 L CB 0.556 42.035 42.059 -0.965 0.000 1.176 33 L HN 0.608 nan 8.230 nan 0.000 0.435 34 I N 0.366 120.930 120.570 -0.009 0.000 2.412 34 I HA 0.478 4.648 4.170 0.000 0.000 0.296 34 I C -0.031 176.321 176.117 0.393 0.000 0.987 34 I CA -0.926 60.463 61.300 0.148 0.000 1.180 34 I CB 1.511 39.549 38.000 0.064 0.000 1.340 34 I HN 0.530 nan 8.210 nan 0.000 0.455 35 N N 3.791 122.743 118.700 0.419 0.000 2.374 35 N HA 0.105 4.846 4.740 0.000 0.000 0.284 35 N C 0.430 176.035 175.510 0.157 0.000 1.280 35 N CA -0.321 52.897 53.050 0.281 0.000 0.963 35 N CB 0.187 38.730 38.487 0.093 0.000 1.141 35 N HN 0.684 nan 8.380 nan 0.000 0.565 36 E N -0.598 119.658 120.200 0.093 0.000 2.209 36 E HA -0.173 4.177 4.350 0.000 0.000 0.196 36 E C 0.521 177.147 176.600 0.045 0.000 0.993 36 E CA 1.074 57.509 56.400 0.057 0.000 0.819 36 E CB -0.138 29.580 29.700 0.031 0.000 0.745 36 E HN 0.650 nan 8.360 nan 0.000 0.477 37 E N 0.460 120.687 120.200 0.046 0.000 2.494 37 E HA -0.024 4.326 4.350 0.000 0.000 0.193 37 E C -0.012 176.612 176.600 0.039 0.000 1.074 37 E CA -0.196 56.225 56.400 0.035 0.000 0.867 37 E CB -0.021 29.697 29.700 0.030 0.000 0.924 37 E HN 0.130 nan 8.360 nan 0.000 0.502 38 N N 1.787 120.519 118.700 0.054 0.000 2.776 38 N HA -0.175 4.565 4.740 0.000 0.000 0.250 38 N C -1.334 174.196 175.510 0.033 0.000 1.112 38 N CA 1.076 54.151 53.050 0.043 0.000 0.733 38 N CB -0.756 37.742 38.487 0.019 0.000 1.097 38 N HN 0.410 nan 8.380 nan 0.000 0.558 39 E N -1.235 119.004 120.200 0.064 0.000 2.195 39 E HA 0.615 4.965 4.350 0.000 0.000 0.271 39 E C 0.635 177.291 176.600 0.094 0.000 0.923 39 E CA -0.833 55.598 56.400 0.053 0.000 0.790 39 E CB 1.331 31.069 29.700 0.063 0.000 1.155 39 E HN 0.204 nan 8.360 nan 0.000 0.402 40 G N 1.176 109.979 108.800 0.004 0.000 2.432 40 G HA2 0.314 4.274 3.960 0.000 0.000 0.257 40 G HA3 0.314 4.274 3.960 0.000 0.000 0.257 40 G C -0.190 174.761 174.900 0.085 0.000 1.238 40 G CA -0.568 44.503 45.100 -0.048 0.000 0.838 40 G HN 0.668 nan 8.290 nan 0.000 0.547 41 F N -1.475 118.453 119.950 -0.037 0.000 2.880 41 F HA 0.560 5.087 4.527 0.000 0.000 0.346 41 F C 0.165 175.949 175.800 -0.027 0.000 1.054 41 F CA -1.282 56.706 58.000 -0.021 0.000 1.151 41 F CB 0.113 39.096 39.000 -0.029 0.000 1.066 41 F HN 0.511 nan 8.300 nan 0.000 0.566 42 C N 0.426 119.402 119.300 -0.540 0.000 3.312 42 C HA 0.784 5.245 4.460 0.000 0.000 0.332 42 C C 0.575 175.375 174.990 -0.316 0.000 1.340 42 C CA -0.564 58.224 59.018 -0.383 0.000 1.265 42 C CB 1.188 28.632 27.740 -0.493 0.000 1.563 42 C HN 0.687 nan 8.230 nan 0.000 0.471 43 G N -0.303 108.407 108.800 -0.150 0.000 2.705 43 G HA2 0.852 4.812 3.960 0.000 0.000 0.299 43 G HA3 0.852 4.812 3.960 0.000 0.000 0.299 43 G C -0.468 174.396 174.900 -0.060 0.000 1.315 43 G CA 0.053 45.121 45.100 -0.053 0.000 1.045 43 G HN 1.434 nan 8.290 nan 0.000 0.517 44 G N -1.974 106.838 108.800 0.021 0.000 2.646 44 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 44 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 44 G C -1.280 173.690 174.900 0.117 0.000 1.445 44 G CA -0.389 44.740 45.100 0.050 0.000 0.814 44 G HN 0.643 nan 8.290 nan 0.000 0.495 45 T N 1.077 115.717 114.554 0.143 0.000 2.807 45 T HA 0.498 4.848 4.350 0.000 0.000 0.279 45 T C 0.293 175.104 174.700 0.185 0.000 0.993 45 T CA -0.204 62.009 62.100 0.188 0.000 0.970 45 T CB 1.276 70.249 68.868 0.175 0.000 0.950 45 T HN 0.399 nan 8.240 nan 0.000 0.441 46 I N 3.851 124.551 120.570 0.215 0.000 2.452 46 I HA 0.139 4.309 4.170 0.000 0.000 0.287 46 I C 0.995 177.228 176.117 0.193 0.000 1.079 46 I CA -0.031 61.390 61.300 0.202 0.000 1.387 46 I CB 0.730 38.857 38.000 0.212 0.000 1.404 46 I HN 0.585 nan 8.210 nan 0.000 0.522 47 L N 4.947 126.293 121.223 0.205 0.000 2.425 47 L HA 0.177 4.517 4.340 0.000 0.000 0.215 47 L C 0.798 177.798 176.870 0.217 0.000 1.065 47 L CA 0.268 55.219 54.840 0.185 0.000 0.842 47 L CB -0.018 42.155 42.059 0.189 0.000 1.033 47 L HN 0.794 nan 8.230 nan 0.000 0.474 48 S N -1.820 114.060 115.700 0.299 0.000 2.724 48 S HA 0.098 4.568 4.470 0.000 0.000 0.278 48 S C 0.316 175.127 174.600 0.352 0.000 1.190 48 S CA -0.361 58.064 58.200 0.375 0.000 0.860 48 S CB 1.120 64.539 63.200 0.364 0.000 1.206 48 S HN 0.248 nan 8.310 nan 0.000 0.507 49 E N -0.056 120.262 120.200 0.197 0.000 2.268 49 E HA -0.001 4.349 4.350 0.000 0.000 0.195 49 E C 0.516 176.859 176.600 -0.429 0.000 0.995 49 E CA 1.067 57.289 56.400 -0.296 0.000 0.836 49 E CB -0.436 28.907 29.700 -0.596 0.000 0.763 49 E HN 0.548 nan 8.360 nan 0.000 0.491 50 F N -0.649 119.261 119.950 -0.066 0.000 2.727 50 F HA 0.288 4.815 4.527 0.000 0.000 0.302 50 F C -0.022 175.501 175.800 -0.461 0.000 1.107 50 F CA -0.262 57.569 58.000 -0.282 0.000 1.277 50 F CB 0.629 39.394 39.000 -0.392 0.000 1.079 50 F HN -0.142 nan 8.300 nan 0.000 0.594 51 Y N 0.641 121.054 120.300 0.187 0.000 2.429 51 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 51 Y C -0.114 175.855 175.900 0.116 0.000 1.004 51 Y CA -1.451 56.733 58.100 0.139 0.000 1.075 51 Y CB 1.418 39.952 38.460 0.124 0.000 1.214 51 Y HN -0.348 nan 8.280 nan 0.000 0.455 52 I N 4.224 124.954 120.570 0.267 0.000 2.509 52 I HA 0.280 4.450 4.170 0.000 0.000 0.293 52 I C -0.939 175.302 176.117 0.206 0.000 1.020 52 I CA -0.911 60.508 61.300 0.198 0.000 1.088 52 I CB 1.725 39.812 38.000 0.145 0.000 1.267 52 I HN 0.431 nan 8.210 nan 0.000 0.430 53 L N 5.703 127.034 121.223 0.180 0.000 2.295 53 L HA 0.714 5.055 4.340 0.000 0.000 0.285 53 L C -0.027 176.916 176.870 0.123 0.000 1.035 53 L CA 0.685 55.628 54.840 0.172 0.000 0.806 53 L CB 1.545 43.711 42.059 0.178 0.000 1.214 53 L HN 0.805 nan 8.230 nan 0.000 0.426 54 T N 3.000 117.610 114.554 0.094 0.000 2.671 54 T HA 0.802 5.152 4.350 0.000 0.000 0.300 54 T C -1.387 173.295 174.700 -0.030 0.000 1.238 54 T CA -0.070 62.039 62.100 0.016 0.000 1.020 54 T CB 1.107 69.952 68.868 -0.038 0.000 1.503 54 T HN 0.874 nan 8.240 nan 0.000 0.497 55 A N 0.633 123.379 122.820 -0.123 0.000 2.310 55 A HA 0.736 5.057 4.320 0.000 0.000 0.299 55 A C 1.450 178.851 177.584 -0.306 0.000 1.147 55 A CA 0.229 52.148 52.037 -0.196 0.000 0.818 55 A CB 0.386 19.255 19.000 -0.219 0.000 1.096 55 A HN 1.218 nan 8.150 nan 0.000 0.495 56 A N 1.185 123.770 122.820 -0.392 0.000 1.972 56 A HA -0.150 4.171 4.320 0.000 0.000 0.219 56 A C 1.786 179.043 177.584 -0.545 0.000 1.169 56 A CA 1.752 53.499 52.037 -0.483 0.000 0.635 56 A CB -0.970 17.628 19.000 -0.670 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.446 57 H N -1.642 116.965 119.070 -0.772 0.000 2.521 57 H HA -0.069 4.487 4.556 0.000 0.000 0.286 57 H C 1.671 177.041 175.328 0.069 0.000 1.034 57 H CA 1.376 57.209 56.048 -0.359 0.000 1.278 57 H CB -0.724 28.786 29.762 -0.420 0.000 1.386 57 H HN 0.424 nan 8.280 nan 0.000 0.567 58 C N 1.173 120.206 119.300 -0.444 0.000 2.448 58 C HA 0.061 4.521 4.460 0.000 0.000 0.280 58 C C 2.889 177.885 174.990 0.009 0.000 1.398 58 C CA 0.037 58.936 59.018 -0.199 0.000 1.774 58 C CB -0.954 26.604 27.740 -0.304 0.000 1.888 58 C HN 0.511 nan 8.230 nan 0.000 0.519 59 L N -0.902 120.303 121.223 -0.030 0.000 2.456 59 L HA -0.091 4.249 4.340 0.000 0.000 0.224 59 L C 0.432 177.204 176.870 -0.163 0.000 1.148 59 L CA 1.040 55.837 54.840 -0.072 0.000 0.825 59 L CB -0.491 41.458 42.059 -0.184 0.000 0.937 59 L HN 0.406 nan 8.230 nan 0.000 0.450 60 Y N 0.594 120.928 120.300 0.056 0.000 2.827 60 Y HA 0.495 5.045 4.550 0.000 0.000 0.373 60 Y C 1.150 177.052 175.900 0.003 0.000 1.198 60 Y CA -1.185 56.952 58.100 0.062 0.000 1.589 60 Y CB -0.897 37.624 38.460 0.102 0.000 1.682 60 Y HN 0.005 nan 8.280 nan 0.000 0.506 61 A N 1.022 123.647 122.820 -0.326 0.000 2.672 61 A HA -0.133 4.187 4.320 0.000 0.000 0.232 61 A C 1.346 178.915 177.584 -0.026 0.000 1.121 61 A CA 0.603 52.462 52.037 -0.297 0.000 0.829 61 A CB 0.456 19.089 19.000 -0.611 0.000 1.027 61 A HN 0.766 nan 8.150 nan 0.000 0.515 62 K N -0.019 120.380 120.400 -0.002 0.000 2.063 62 K HA 0.056 4.377 4.320 0.000 0.000 0.204 62 K C 1.065 177.691 176.600 0.043 0.000 1.039 62 K CA 0.985 57.286 56.287 0.023 0.000 0.957 62 K CB 0.136 32.636 32.500 0.000 0.000 0.764 62 K HN 0.665 nan 8.250 nan 0.000 0.447 63 R N 1.098 121.625 120.500 0.045 0.000 2.476 63 R HA 0.246 4.586 4.340 0.000 0.000 0.305 63 R C -1.542 174.818 176.300 0.099 0.000 0.965 63 R CA -0.462 55.630 56.100 -0.013 0.000 0.867 63 R CB 0.797 31.077 30.300 -0.032 0.000 1.176 63 R HN -0.000 nan 8.270 nan 0.000 0.447 64 F N 1.107 121.102 119.950 0.075 0.000 2.640 64 F HA 0.682 5.209 4.527 0.000 0.000 0.324 64 F C -1.184 174.675 175.800 0.099 0.000 1.077 64 F CA -1.108 56.978 58.000 0.142 0.000 0.965 64 F CB 1.375 40.569 39.000 0.322 0.000 1.351 64 F HN 0.284 nan 8.300 nan 0.000 0.487 65 K N 0.435 121.059 120.400 0.374 0.000 2.349 65 K HA 0.819 5.139 4.320 0.000 0.000 0.243 65 K C -1.818 174.952 176.600 0.283 0.000 1.058 65 K CA -1.293 55.126 56.287 0.221 0.000 0.871 65 K CB 2.704 35.270 32.500 0.111 0.000 1.337 65 K HN 0.495 nan 8.250 nan 0.000 0.469 66 V N 1.415 121.444 119.914 0.191 0.000 2.487 66 V HA 0.429 4.550 4.120 0.000 0.000 0.298 66 V C -0.579 175.585 176.094 0.117 0.000 1.028 66 V CA -0.852 61.535 62.300 0.144 0.000 0.860 66 V CB 1.463 33.374 31.823 0.145 0.000 0.991 66 V HN 0.604 nan 8.190 nan 0.000 0.427 67 R N 3.534 124.068 120.500 0.056 0.000 2.460 67 R HA 0.826 5.166 4.340 0.000 0.000 0.303 67 R C -0.983 175.347 176.300 0.049 0.000 0.968 67 R CA -0.370 55.756 56.100 0.045 0.000 0.889 67 R CB 1.912 32.195 30.300 -0.027 0.000 1.123 67 R HN 0.700 nan 8.270 nan 0.000 0.455 68 V N 0.583 120.544 119.914 0.078 0.000 3.001 68 V HA 0.786 4.907 4.120 0.000 0.000 0.314 68 V C 0.608 176.738 176.094 0.061 0.000 1.099 68 V CA 0.029 62.371 62.300 0.071 0.000 0.989 68 V CB 1.542 33.408 31.823 0.071 0.000 1.040 68 V HN 0.956 nan 8.190 nan 0.000 0.434 69 G N 0.966 109.796 108.800 0.050 0.000 2.148 69 G HA2 -0.217 3.743 3.960 0.000 0.000 0.254 69 G HA3 -0.217 3.743 3.960 0.000 0.000 0.254 69 G C -0.110 174.815 174.900 0.043 0.000 0.981 69 G CA 0.567 45.687 45.100 0.033 0.000 0.670 69 G HN 1.197 nan 8.290 nan 0.000 0.528 70 D N -0.701 119.745 120.400 0.076 0.000 2.177 70 D HA 0.624 5.264 4.640 0.000 0.000 0.247 70 D C 1.395 177.857 176.300 0.270 0.000 1.063 70 D CA -0.718 53.346 54.000 0.106 0.000 0.867 70 D CB 0.644 41.446 40.800 0.002 0.000 1.168 70 D HN 0.237 nan 8.370 nan 0.000 0.445 71 R N 2.138 122.767 120.500 0.214 0.000 2.507 71 R HA 0.185 4.525 4.340 0.000 0.000 0.230 71 R C 0.120 176.572 176.300 0.255 0.000 0.897 71 R CA -0.169 56.053 56.100 0.203 0.000 1.006 71 R CB 0.576 30.900 30.300 0.041 0.000 1.341 71 R HN 0.408 nan 8.270 nan 0.000 0.604 72 N N 0.483 119.304 118.700 0.202 0.000 2.549 72 N HA 0.106 4.846 4.740 0.000 0.000 0.281 72 N C -0.127 175.443 175.510 0.100 0.000 1.084 72 N CA -0.028 53.116 53.050 0.157 0.000 0.862 72 N CB 1.609 40.142 38.487 0.076 0.000 1.333 72 N HN -0.232 nan 8.380 nan 0.000 0.523 73 T N 1.828 116.438 114.554 0.092 0.000 2.881 73 T HA -0.120 4.230 4.350 0.000 0.000 0.270 73 T C 1.261 175.959 174.700 -0.004 0.000 1.068 73 T CA 1.201 63.287 62.100 -0.023 0.000 1.131 73 T CB -0.012 68.812 68.868 -0.073 0.000 0.871 73 T HN 0.593 nan 8.240 nan 0.000 0.479 74 E N 0.880 121.094 120.200 0.024 0.000 2.049 74 E HA -0.146 4.204 4.350 0.000 0.000 0.198 74 E C 0.464 177.070 176.600 0.009 0.000 1.007 74 E CA 0.900 57.311 56.400 0.018 0.000 0.809 74 E CB 0.011 29.727 29.700 0.025 0.000 0.749 74 E HN 0.552 nan 8.360 nan 0.000 0.450 75 Q N 0.089 119.896 119.800 0.010 0.000 2.289 75 Q HA 0.301 4.641 4.340 0.000 0.000 0.270 75 Q C -1.220 174.782 176.000 0.003 0.000 1.038 75 Q CA -0.447 55.359 55.803 0.005 0.000 0.812 75 Q CB 1.092 29.834 28.738 0.007 0.000 1.300 75 Q HN -0.025 nan 8.270 nan 0.000 0.427 76 E N 2.550 122.749 120.200 -0.002 0.000 2.498 76 E HA -0.104 4.246 4.350 0.000 0.000 0.252 76 E C 0.129 176.729 176.600 -0.001 0.000 1.025 76 E CA 0.376 56.773 56.400 -0.004 0.000 0.938 76 E CB 0.669 30.364 29.700 -0.008 0.000 0.947 76 E HN 0.791 nan 8.360 nan 0.000 0.478 77 E N 3.787 123.988 120.200 0.002 0.000 2.307 77 E HA 0.076 4.426 4.350 0.000 0.000 0.195 77 E C 1.096 177.696 176.600 -0.000 0.000 0.975 77 E CA 0.617 57.018 56.400 0.002 0.000 0.878 77 E CB 0.651 30.354 29.700 0.005 0.000 0.845 77 E HN 0.740 nan 8.360 nan 0.000 0.488 78 G N 0.520 109.319 108.800 -0.001 0.000 2.551 78 G HA2 -0.178 3.782 3.960 0.000 0.000 0.186 78 G HA3 -0.178 3.782 3.960 0.000 0.000 0.186 78 G C 1.050 175.950 174.900 -0.000 0.000 1.002 78 G CA -0.122 44.977 45.100 -0.002 0.000 0.723 78 G HN 0.448 nan 8.290 nan 0.000 0.481 79 G N 0.281 109.083 108.800 0.003 0.000 2.939 79 G HA2 0.439 4.400 3.960 0.000 0.000 0.210 79 G HA3 0.439 4.400 3.960 0.000 0.000 0.210 79 G C 0.405 175.314 174.900 0.015 0.000 1.160 79 G CA 0.558 45.662 45.100 0.008 0.000 0.770 79 G HN 0.481 nan 8.290 nan 0.000 0.543 80 E N 0.263 120.470 120.200 0.011 0.000 2.390 80 E HA 0.562 4.912 4.350 0.000 0.000 0.261 80 E C 0.036 176.646 176.600 0.016 0.000 1.076 80 E CA 0.279 56.688 56.400 0.014 0.000 0.905 80 E CB 1.305 31.005 29.700 -0.000 0.000 0.984 80 E HN 0.203 nan 8.360 nan 0.000 0.427 81 A N 1.789 124.632 122.820 0.038 0.000 2.456 81 A HA 0.488 4.809 4.320 0.000 0.000 0.288 81 A C -1.157 176.469 177.584 0.071 0.000 1.042 81 A CA -0.755 51.303 52.037 0.035 0.000 0.738 81 A CB 1.052 20.109 19.000 0.095 0.000 1.266 81 A HN 0.333 nan 8.150 nan 0.000 0.407 82 V N 3.862 123.758 119.914 -0.031 0.000 2.539 82 V HA 0.460 4.580 4.120 0.000 0.000 0.292 82 V C -0.180 175.832 176.094 -0.137 0.000 1.045 82 V CA -0.304 61.992 62.300 -0.007 0.000 0.945 82 V CB 1.334 33.142 31.823 -0.026 0.000 0.993 82 V HN 0.880 nan 8.190 nan 0.000 0.464 83 H N 2.720 121.789 119.070 -0.003 0.000 2.600 83 H HA 0.434 4.990 4.556 0.000 0.000 0.357 83 H C -0.695 174.633 175.328 0.001 0.000 1.106 83 H CA -0.619 55.424 56.048 -0.009 0.000 1.193 83 H CB 2.289 32.042 29.762 -0.015 0.000 1.594 83 H HN 0.674 nan 8.280 nan 0.000 0.526 84 E N 1.645 121.882 120.200 0.063 0.000 2.313 84 E HA 0.232 4.582 4.350 0.000 0.000 0.272 84 E C -0.362 176.248 176.600 0.016 0.000 1.038 84 E CA -0.744 55.667 56.400 0.017 0.000 0.863 84 E CB 1.860 31.547 29.700 -0.021 0.000 1.060 84 E HN 0.173 nan 8.360 nan 0.000 0.402 85 V N 2.996 122.877 119.914 -0.055 0.000 2.432 85 V HA -0.005 4.115 4.120 0.000 0.000 0.271 85 V C 1.141 177.188 176.094 -0.078 0.000 1.046 85 V CA 0.255 62.512 62.300 -0.071 0.000 0.945 85 V CB 1.082 32.790 31.823 -0.191 0.000 0.992 85 V HN 0.812 nan 8.190 nan 0.000 0.471 86 E N 3.886 124.061 120.200 -0.042 0.000 2.057 86 E HA 0.074 4.425 4.350 0.000 0.000 0.190 86 E C -0.128 176.445 176.600 -0.046 0.000 0.969 86 E CA 0.703 57.077 56.400 -0.044 0.000 0.812 86 E CB 0.740 30.418 29.700 -0.037 0.000 0.777 86 E HN 0.527 nan 8.360 nan 0.000 0.455 87 V N 1.879 121.775 119.914 -0.030 0.000 2.577 87 V HA 0.292 4.413 4.120 0.000 0.000 0.303 87 V C -0.501 175.609 176.094 0.027 0.000 1.042 87 V CA -0.856 61.439 62.300 -0.008 0.000 0.872 87 V CB 1.829 33.652 31.823 0.000 0.000 0.998 87 V HN -0.039 nan 8.190 nan 0.000 0.423 88 V N 5.928 125.860 119.914 0.029 0.000 2.439 88 V HA 0.501 4.621 4.120 0.000 0.000 0.282 88 V C -0.116 176.031 176.094 0.088 0.000 1.039 88 V CA -0.291 62.055 62.300 0.076 0.000 0.913 88 V CB 1.667 33.532 31.823 0.069 0.000 0.983 88 V HN 0.717 nan 8.190 nan 0.000 0.460 89 I N 5.093 125.740 120.570 0.128 0.000 2.502 89 I HA 0.383 4.554 4.170 0.000 0.000 0.276 89 I C 0.030 176.318 176.117 0.285 0.000 1.057 89 I CA -0.339 61.041 61.300 0.133 0.000 1.163 89 I CB 0.937 38.946 38.000 0.015 0.000 1.288 89 I HN 0.537 nan 8.210 nan 0.000 0.479 90 K N 4.705 125.259 120.400 0.257 0.000 2.172 90 K HA 0.234 4.554 4.320 0.000 0.000 0.276 90 K C 0.010 176.828 176.600 0.364 0.000 1.013 90 K CA -0.585 55.867 56.287 0.276 0.000 0.913 90 K CB 0.887 33.489 32.500 0.169 0.000 1.055 90 K HN 0.428 nan 8.250 nan 0.000 0.461 91 H N 3.532 122.692 119.070 0.150 0.000 2.975 91 H HA -0.033 4.523 4.556 0.000 0.000 0.303 91 H C 0.376 175.739 175.328 0.057 0.000 1.023 91 H CA 0.494 56.519 56.048 -0.037 0.000 1.473 91 H CB 0.686 30.118 29.762 -0.550 0.000 1.498 91 H HN 0.701 nan 8.280 nan 0.000 0.549 92 N N 3.803 122.613 118.700 0.183 0.000 2.609 92 N HA -0.091 4.649 4.740 0.000 0.000 0.190 92 N C 0.844 176.427 175.510 0.123 0.000 1.157 92 N CA 0.626 53.770 53.050 0.156 0.000 0.918 92 N CB 0.033 38.567 38.487 0.078 0.000 0.978 92 N HN 0.501 nan 8.380 nan 0.000 0.448 93 R N -1.281 119.322 120.500 0.171 0.000 2.437 93 R HA 0.169 4.509 4.340 0.000 0.000 0.257 93 R C -0.353 175.890 176.300 -0.096 0.000 0.927 93 R CA -0.486 55.467 56.100 -0.246 0.000 1.078 93 R CB 0.056 29.684 30.300 -1.120 0.000 1.161 93 R HN 0.233 nan 8.270 nan 0.000 0.529 94 F N 1.754 121.685 119.950 -0.032 0.000 2.506 94 F HA 0.174 4.702 4.527 0.001 0.000 0.351 94 F C 0.171 175.967 175.800 -0.007 0.000 1.136 94 F CA 0.539 58.551 58.000 0.019 0.000 1.298 94 F CB 1.059 40.067 39.000 0.012 0.000 1.145 94 F HN -0.251 nan 8.300 nan 0.000 0.593 95 T N 4.557 118.314 114.554 -1.328 0.000 2.982 95 T HA 0.265 4.615 4.350 0.000 0.000 0.321 95 T C 0.218 174.120 174.700 -1.330 0.000 1.229 95 T CA -0.797 60.656 62.100 -1.079 0.000 1.044 95 T CB 1.468 70.076 68.868 -0.433 0.000 1.184 95 T HN 0.785 nan 8.240 nan 0.000 0.477 96 K N 1.699 121.532 120.400 -0.945 0.000 2.288 96 K HA -0.023 4.298 4.320 0.000 0.000 0.201 96 K C 1.465 177.955 176.600 -0.183 0.000 1.048 96 K CA 1.176 57.152 56.287 -0.518 0.000 0.956 96 K CB 0.136 32.448 32.500 -0.313 0.000 0.746 96 K HN 0.599 nan 8.250 nan 0.000 0.461 97 E N -0.179 119.884 120.200 -0.228 0.000 2.204 97 E HA -0.122 4.228 4.350 0.000 0.000 0.194 97 E C 1.743 178.272 176.600 -0.118 0.000 0.989 97 E CA 1.701 58.019 56.400 -0.136 0.000 0.824 97 E CB 0.115 29.747 29.700 -0.114 0.000 0.756 97 E HN 0.443 nan 8.360 nan 0.000 0.477 98 T N -5.015 109.462 114.554 -0.127 0.000 2.964 98 T HA 0.034 4.384 4.350 0.000 0.000 0.250 98 T C 0.281 174.962 174.700 -0.032 0.000 0.982 98 T CA -0.211 61.837 62.100 -0.086 0.000 0.959 98 T CB 0.004 68.853 68.868 -0.031 0.000 1.141 98 T HN 0.064 nan 8.240 nan 0.000 0.494 99 Y N 1.325 121.458 120.300 -0.278 0.000 4.668 99 Y HA -0.123 4.427 4.550 0.000 0.000 0.234 99 Y C 0.220 176.196 175.900 0.127 0.000 1.056 99 Y CA 0.222 58.287 58.100 -0.057 0.000 2.025 99 Y CB -2.176 36.063 38.460 -0.367 0.000 1.613 99 Y HN 0.447 nan 8.280 nan 0.000 0.653 100 D N -0.485 120.007 120.400 0.154 0.000 2.313 100 D HA 0.359 4.999 4.640 0.000 0.000 0.247 100 D C 0.419 176.866 176.300 0.245 0.000 1.094 100 D CA 0.235 54.298 54.000 0.105 0.000 0.925 100 D CB 0.154 40.978 40.800 0.040 0.000 1.188 100 D HN 0.035 nan 8.370 nan 0.000 0.430 101 F N 0.206 120.199 119.950 0.072 0.000 3.071 101 F HA -0.221 4.306 4.527 0.000 0.000 0.295 101 F C 0.366 176.031 175.800 -0.224 0.000 0.919 101 F CA 0.267 58.131 58.000 -0.227 0.000 1.050 101 F CB -1.530 37.182 39.000 -0.480 0.000 1.040 101 F HN 0.326 nan 8.300 nan 0.000 0.692 102 D N 2.165 122.570 120.400 0.009 0.000 2.551 102 D HA 0.468 5.108 4.640 0.000 0.000 0.223 102 D C -0.010 176.144 176.300 -0.244 0.000 1.144 102 D CA 0.352 54.287 54.000 -0.109 0.000 1.025 102 D CB 0.028 40.880 40.800 0.087 0.000 1.085 102 D HN 0.464 nan 8.370 nan 0.000 0.506 103 I N 0.771 121.122 120.570 -0.365 0.000 2.827 103 I HA 0.695 4.865 4.170 0.000 0.000 0.298 103 I C -1.903 174.118 176.117 -0.159 0.000 1.235 103 I CA -0.605 60.502 61.300 -0.322 0.000 1.021 103 I CB 1.778 39.399 38.000 -0.632 0.000 1.259 103 I HN 0.247 nan 8.210 nan 0.000 0.427 104 A N 5.708 128.568 122.820 0.066 0.000 2.594 104 A HA 0.796 5.116 4.320 0.000 0.000 0.295 104 A C -2.060 175.709 177.584 0.308 0.000 1.071 104 A CA -0.506 51.687 52.037 0.260 0.000 0.685 104 A CB 1.966 21.038 19.000 0.119 0.000 1.285 104 A HN 0.440 nan 8.150 nan 0.000 0.405 105 V N 1.902 122.009 119.914 0.322 0.000 2.540 105 V HA 0.507 4.627 4.120 0.000 0.000 0.302 105 V C -0.659 175.575 176.094 0.234 0.000 1.035 105 V CA -0.362 62.083 62.300 0.242 0.000 0.873 105 V CB 1.552 33.450 31.823 0.125 0.000 0.992 105 V HN 0.728 nan 8.190 nan 0.000 0.428 106 L N 4.567 125.940 121.223 0.249 0.000 2.296 106 L HA 0.660 5.000 4.340 0.000 0.000 0.286 106 L C -0.102 176.866 176.870 0.162 0.000 1.023 106 L CA -0.696 54.267 54.840 0.204 0.000 0.812 106 L CB 1.663 43.843 42.059 0.202 0.000 1.223 106 L HN 0.559 nan 8.230 nan 0.000 0.421 107 R N 3.541 124.077 120.500 0.060 0.000 2.265 107 R HA 0.585 4.925 4.340 0.000 0.000 0.319 107 R C -1.161 175.086 176.300 -0.090 0.000 1.006 107 R CA -0.177 55.807 56.100 -0.192 0.000 0.880 107 R CB 0.649 30.860 30.300 -0.148 0.000 1.077 107 R HN 0.563 nan 8.270 nan 0.000 0.454 108 L N 4.723 125.906 121.223 -0.065 0.000 2.357 108 L HA 0.351 4.692 4.340 0.000 0.000 0.273 108 L C 1.445 178.393 176.870 0.131 0.000 1.080 108 L CA -0.533 54.336 54.840 0.050 0.000 0.803 108 L CB 1.405 43.487 42.059 0.038 0.000 1.174 108 L HN 0.759 nan 8.230 nan 0.000 0.443 109 K N 0.356 120.820 120.400 0.106 0.000 2.097 109 K HA -0.066 4.254 4.320 0.000 0.000 0.205 109 K C 0.505 177.220 176.600 0.191 0.000 1.050 109 K CA 1.191 57.539 56.287 0.102 0.000 0.938 109 K CB 0.212 32.737 32.500 0.042 0.000 0.718 109 K HN 0.817 nan 8.250 nan 0.000 0.442 110 T N -0.130 114.540 114.554 0.193 0.000 2.887 110 T HA 0.427 4.777 4.350 0.000 0.000 0.288 110 T C -2.849 171.856 174.700 0.008 0.000 1.021 110 T CA -2.367 59.821 62.100 0.146 0.000 1.000 110 T CB 2.034 70.930 68.868 0.046 0.000 1.034 110 T HN -0.102 nan 8.240 nan 0.000 0.467 111 P HA 0.306 nan 4.420 nan 0.000 0.276 111 P C -0.174 176.878 177.300 -0.413 0.000 1.230 111 P CA -0.497 62.092 63.100 -0.853 0.000 0.776 111 P CB 0.662 31.738 31.700 -1.040 0.000 0.888 112 I N 2.526 122.737 120.570 -0.598 0.000 2.634 112 I HA 0.053 4.223 4.170 0.000 0.000 0.284 112 I C 1.270 177.084 176.117 -0.505 0.000 1.124 112 I CA 0.320 61.320 61.300 -0.499 0.000 1.417 112 I CB 0.410 38.141 38.000 -0.449 0.000 1.396 112 I HN 0.376 nan 8.210 nan 0.000 0.571 113 T N 3.566 117.973 114.554 -0.245 0.000 2.753 113 T HA 0.434 4.785 4.350 0.000 0.000 0.297 113 T C -0.303 174.342 174.700 -0.091 0.000 0.981 113 T CA -0.689 61.270 62.100 -0.235 0.000 0.956 113 T CB 0.103 68.918 68.868 -0.088 0.000 0.936 113 T HN 0.098 nan 8.240 nan 0.000 0.463 114 F N 3.753 123.686 119.950 -0.028 0.000 2.518 114 F HA 0.574 5.101 4.527 0.000 0.000 0.359 114 F C 1.355 177.146 175.800 -0.015 0.000 1.118 114 F CA -0.720 57.269 58.000 -0.019 0.000 1.287 114 F CB 0.395 39.390 39.000 -0.008 0.000 1.132 114 F HN 0.857 nan 8.300 nan 0.000 0.587 115 R N 1.071 121.681 120.500 0.184 0.000 3.061 115 R HA 0.553 4.893 4.340 0.000 0.000 0.265 115 R C -1.266 175.055 176.300 0.034 0.000 1.003 115 R CA -1.284 54.866 56.100 0.083 0.000 0.871 115 R CB 0.551 30.884 30.300 0.056 0.000 1.458 115 R HN 0.341 nan 8.270 nan 0.000 0.431 116 M N 2.661 122.265 119.600 0.007 0.000 2.284 116 M HA 0.144 4.625 4.480 0.000 0.000 0.351 116 M C -0.295 175.981 176.300 -0.041 0.000 1.443 116 M CA 1.000 56.284 55.300 -0.026 0.000 1.031 116 M CB -0.508 32.078 32.600 -0.023 0.000 1.893 116 M HN 0.719 nan 8.290 nan 0.000 0.456 117 N N 1.879 120.524 118.700 -0.092 0.000 2.909 117 N HA -0.142 4.598 4.740 0.000 0.000 0.242 117 N C -1.287 174.163 175.510 -0.101 0.000 0.975 117 N CA 1.018 53.993 53.050 -0.124 0.000 0.921 117 N CB -1.331 37.108 38.487 -0.079 0.000 1.112 117 N HN 0.488 nan 8.380 nan 0.000 0.581 118 V N 0.052 119.936 119.914 -0.050 0.000 2.445 118 V HA 0.827 4.947 4.120 0.000 0.000 0.283 118 V C -0.157 175.957 176.094 0.033 0.000 1.014 118 V CA -0.273 62.045 62.300 0.030 0.000 0.852 118 V CB 1.625 33.521 31.823 0.121 0.000 1.021 118 V HN 0.368 nan 8.190 nan 0.000 0.435 119 A N 6.655 129.420 122.820 -0.092 0.000 2.589 119 A HA 0.999 5.320 4.320 0.000 0.000 0.296 119 A C -3.242 174.256 177.584 -0.143 0.000 1.062 119 A CA -1.418 50.423 52.037 -0.326 0.000 0.686 119 A CB 2.534 21.405 19.000 -0.215 0.000 1.282 119 A HN 0.454 nan 8.150 nan 0.000 0.404 120 P HA 0.485 nan 4.420 nan 0.000 0.276 120 P C -0.183 177.169 177.300 0.086 0.000 1.244 120 P CA 0.071 63.148 63.100 -0.037 0.000 0.801 120 P CB 1.492 33.118 31.700 -0.122 0.000 1.006 121 A N 1.857 124.690 122.820 0.022 0.000 2.293 121 A HA 0.430 4.750 4.320 0.000 0.000 0.302 121 A C 0.102 177.557 177.584 -0.215 0.000 1.119 121 A CA -0.466 51.369 52.037 -0.338 0.000 0.823 121 A CB 0.038 18.720 19.000 -0.531 0.000 1.097 121 A HN 0.631 nan 8.150 nan 0.000 0.491 122 C N 1.254 120.359 119.300 -0.326 0.000 2.536 122 C HA 0.482 4.942 4.460 0.000 0.000 0.396 122 C C 0.824 175.847 174.990 0.056 0.000 1.279 122 C CA -0.264 58.633 59.018 -0.201 0.000 2.148 122 C CB -0.851 26.550 27.740 -0.564 0.000 2.584 122 C HN 0.733 nan 8.230 nan 0.000 0.579 123 L N 1.621 122.931 121.223 0.144 0.000 2.440 123 L HA 0.491 4.831 4.340 0.000 0.000 0.262 123 L C 0.316 177.373 176.870 0.311 0.000 1.072 123 L CA -0.390 54.576 54.840 0.210 0.000 0.798 123 L CB 0.649 42.795 42.059 0.144 0.000 1.307 123 L HN 0.663 nan 8.230 nan 0.000 0.475 124 E N -0.211 120.061 120.200 0.121 0.000 2.227 124 E HA 0.261 4.611 4.350 0.000 0.000 0.268 124 E C 0.018 176.676 176.600 0.098 0.000 0.907 124 E CA -0.673 55.777 56.400 0.083 0.000 0.786 124 E CB 2.565 32.283 29.700 0.030 0.000 1.191 124 E HN 0.382 nan 8.360 nan 0.000 0.411 125 R N 1.951 122.487 120.500 0.060 0.000 2.132 125 R HA -0.233 4.108 4.340 0.000 0.000 0.233 125 R C 0.928 177.224 176.300 -0.006 0.000 1.125 125 R CA 2.357 58.472 56.100 0.024 0.000 0.914 125 R CB -0.137 30.173 30.300 0.016 0.000 0.845 125 R HN 0.562 nan 8.270 nan 0.000 0.431 126 D N -0.581 119.823 120.400 0.006 0.000 2.116 126 D HA -0.219 4.422 4.640 0.000 0.000 0.193 126 D C 1.459 177.746 176.300 -0.021 0.000 0.998 126 D CA 1.393 55.383 54.000 -0.016 0.000 0.836 126 D CB -0.632 40.169 40.800 0.001 0.000 0.951 126 D HN 0.434 nan 8.370 nan 0.000 0.449 127 W N 1.870 123.067 121.300 -0.171 0.000 2.355 127 W HA -0.147 4.513 4.660 0.000 0.000 0.309 127 W C 2.411 178.747 176.519 -0.304 0.000 1.206 127 W CA 2.424 59.625 57.345 -0.240 0.000 1.284 127 W CB -0.439 28.863 29.460 -0.264 0.000 1.145 127 W HN -0.020 nan 8.180 nan 0.000 0.502 128 A N 0.277 122.972 122.820 -0.208 0.000 1.883 128 A HA -0.255 4.065 4.320 0.000 0.000 0.217 128 A C 1.843 179.144 177.584 -0.472 0.000 1.186 128 A CA 2.067 53.844 52.037 -0.433 0.000 0.624 128 A CB -0.922 17.986 19.000 -0.154 0.000 0.822 128 A HN 0.498 nan 8.150 nan 0.000 0.444 129 E N -0.633 119.373 120.200 -0.324 0.000 2.106 129 E HA -0.081 4.269 4.350 0.000 0.000 0.192 129 E C 1.419 177.800 176.600 -0.364 0.000 0.984 129 E CA 0.998 57.207 56.400 -0.319 0.000 0.806 129 E CB -0.102 29.470 29.700 -0.212 0.000 0.750 129 E HN 0.454 nan 8.360 nan 0.000 0.458 130 S N 0.080 115.561 115.700 -0.365 0.000 2.859 130 S HA 0.057 4.527 4.470 0.000 0.000 0.245 130 S C 0.891 175.208 174.600 -0.472 0.000 1.008 130 S CA -0.036 57.955 58.200 -0.348 0.000 1.089 130 S CB -0.602 62.447 63.200 -0.251 0.000 0.798 130 S HN 0.255 nan 8.310 nan 0.000 0.477 131 M N -0.411 118.792 119.600 -0.661 0.000 2.757 131 M HA -0.277 4.204 4.480 0.000 0.000 0.145 131 M C 1.292 177.008 176.300 -0.973 0.000 0.694 131 M CA 1.813 56.474 55.300 -1.066 0.000 0.517 131 M CB -2.427 29.652 32.600 -0.869 0.000 1.912 131 M HN 0.629 nan 8.290 nan 0.000 0.355 132 T N -3.702 110.496 114.554 -0.593 0.000 3.060 132 T HA 0.204 4.554 4.350 0.000 0.000 0.249 132 T C 0.524 175.058 174.700 -0.275 0.000 1.079 132 T CA 0.110 61.971 62.100 -0.398 0.000 1.013 132 T CB 0.286 68.971 68.868 -0.304 0.000 0.975 132 T HN 0.410 nan 8.240 nan 0.000 0.518 133 Q N 1.111 120.754 119.800 -0.262 0.000 2.584 133 Q HA 0.210 4.550 4.340 0.000 0.000 0.235 133 Q C 1.470 177.496 176.000 0.043 0.000 1.079 133 Q CA -0.021 55.741 55.803 -0.069 0.000 0.977 133 Q CB 0.679 29.422 28.738 0.007 0.000 1.293 133 Q HN -0.048 nan 8.270 nan 0.000 0.553 134 K N -0.297 120.146 120.400 0.071 0.000 2.031 134 K HA 0.014 4.334 4.320 0.000 0.000 0.205 134 K C 0.749 177.440 176.600 0.152 0.000 1.049 134 K CA 1.545 57.885 56.287 0.089 0.000 0.939 134 K CB -0.353 32.174 32.500 0.045 0.000 0.717 134 K HN 0.866 nan 8.250 nan 0.000 0.438 135 T N -2.820 111.810 114.554 0.126 0.000 2.804 135 T HA 0.710 5.060 4.350 0.000 0.000 0.290 135 T C 0.097 174.764 174.700 -0.054 0.000 1.099 135 T CA -0.709 61.401 62.100 0.015 0.000 1.011 135 T CB 2.252 71.111 68.868 -0.017 0.000 1.291 135 T HN 0.167 nan 8.240 nan 0.000 0.523 136 G N -0.626 108.018 108.800 -0.261 0.000 2.798 136 G HA2 0.731 4.691 3.960 0.000 0.000 0.286 136 G HA3 0.731 4.691 3.960 0.000 0.000 0.286 136 G C -1.657 173.037 174.900 -0.343 0.000 1.389 136 G CA -1.101 43.766 45.100 -0.388 0.000 0.894 136 G HN 0.897 nan 8.290 nan 0.000 0.488 137 I N 0.366 120.702 120.570 -0.391 0.000 2.466 137 I HA 0.445 4.615 4.170 0.000 0.000 0.289 137 I C -0.567 175.445 176.117 -0.176 0.000 1.026 137 I CA -1.015 60.182 61.300 -0.172 0.000 1.078 137 I CB 2.044 40.057 38.000 0.022 0.000 1.249 137 I HN 0.308 nan 8.210 nan 0.000 0.429 138 V N 5.909 125.790 119.914 -0.054 0.000 2.769 138 V HA 0.830 4.950 4.120 0.000 0.000 0.312 138 V C -0.268 175.864 176.094 0.063 0.000 1.058 138 V CA 0.046 62.393 62.300 0.078 0.000 0.952 138 V CB 2.167 34.127 31.823 0.228 0.000 1.019 138 V HN 0.921 nan 8.190 nan 0.000 0.445 139 S N 3.395 119.142 115.700 0.077 0.000 2.607 139 S HA 1.027 5.497 4.470 0.000 0.000 0.273 139 S C -0.441 174.153 174.600 -0.009 0.000 1.148 139 S CA -0.114 58.088 58.200 0.003 0.000 0.833 139 S CB 1.658 64.849 63.200 -0.015 0.000 1.130 139 S HN 2.178 nan 8.310 nan 0.000 0.470 140 G N -0.330 108.399 108.800 -0.119 0.000 2.337 140 G HA2 0.407 4.367 3.960 0.000 0.000 0.298 140 G HA3 0.407 4.367 3.960 0.000 0.000 0.298 140 G C -1.206 173.556 174.900 -0.230 0.000 1.335 140 G CA -0.800 44.242 45.100 -0.096 0.000 0.875 140 G HN 0.626 nan 8.290 nan 0.000 0.579 141 F N 1.547 121.489 119.950 -0.014 0.000 2.639 141 F HA 0.414 4.942 4.527 0.000 0.000 0.300 141 F C 1.831 177.628 175.800 -0.006 0.000 1.109 141 F CA 0.202 58.194 58.000 -0.014 0.000 1.335 141 F CB 0.703 39.692 39.000 -0.018 0.000 1.014 141 F HN 0.657 nan 8.300 nan 0.000 0.537 142 G N 0.404 109.278 108.800 0.123 0.000 2.684 142 G HA2 0.208 4.168 3.960 0.000 0.000 0.255 142 G HA3 0.208 4.168 3.960 0.000 0.000 0.255 142 G C 0.112 175.043 174.900 0.053 0.000 1.219 142 G CA -0.757 44.395 45.100 0.087 0.000 0.901 142 G HN 0.164 nan 8.290 nan 0.000 0.548 143 R N -0.964 119.566 120.500 0.049 0.000 2.619 143 R HA 0.004 4.344 4.340 0.000 0.000 0.268 143 R C 1.533 177.817 176.300 -0.026 0.000 0.990 143 R CA 0.925 57.044 56.100 0.031 0.000 1.092 143 R CB 0.125 30.454 30.300 0.048 0.000 0.935 143 R HN 0.672 nan 8.270 nan 0.000 0.415 144 T N -1.421 113.088 114.554 -0.074 0.000 3.065 144 T HA 0.070 4.420 4.350 0.000 0.000 0.252 144 T C 0.458 174.828 174.700 -0.551 0.000 1.099 144 T CA 0.391 62.334 62.100 -0.262 0.000 1.063 144 T CB 0.083 68.793 68.868 -0.262 0.000 0.948 144 T HN 0.512 nan 8.240 nan 0.000 0.506 145 H N -0.170 118.913 119.070 0.022 0.000 3.012 145 H HA 0.342 4.898 4.556 0.000 0.000 0.367 145 H C 0.674 176.015 175.328 0.021 0.000 1.211 145 H CA -0.754 55.305 56.048 0.019 0.000 1.139 145 H CB 2.020 31.791 29.762 0.017 0.000 1.838 145 H HN 0.118 nan 8.280 nan 0.000 0.550 146 E N 1.353 121.641 120.200 0.147 0.000 2.130 146 E HA -0.132 4.218 4.350 0.000 0.000 0.196 146 E C -0.230 176.418 176.600 0.080 0.000 0.998 146 E CA 1.405 57.857 56.400 0.087 0.000 0.806 146 E CB 0.369 30.108 29.700 0.065 0.000 0.738 146 E HN 0.348 nan 8.360 nan 0.000 0.459 150 R N -0.141 120.408 120.500 0.082 0.000 2.549 150 R HA 0.593 4.933 4.340 0.000 0.000 0.259 150 R C 0.319 176.661 176.300 0.071 0.000 1.095 150 R CA -0.422 55.720 56.100 0.069 0.000 1.148 150 R CB 0.430 30.767 30.300 0.062 0.000 1.181 150 R HN 0.557 nan 8.270 nan 0.000 0.571 151 Q N 0.249 120.093 119.800 0.074 0.000 2.293 151 Q HA 0.180 4.520 4.340 0.000 0.000 0.251 151 Q C -0.463 175.592 176.000 0.092 0.000 0.930 151 Q CA -0.177 55.677 55.803 0.085 0.000 0.893 151 Q CB 1.413 30.209 28.738 0.096 0.000 1.215 151 Q HN 0.556 nan 8.270 nan 0.000 0.425 152 S N 0.610 116.369 115.700 0.099 0.000 2.562 152 S HA 0.023 4.493 4.470 0.000 0.000 0.281 152 S C 1.124 175.833 174.600 0.182 0.000 1.333 152 S CA -0.018 58.242 58.200 0.100 0.000 1.052 152 S CB 0.578 63.807 63.200 0.049 0.000 0.884 152 S HN 0.735 nan 8.310 nan 0.000 0.506 153 T N 2.419 117.062 114.554 0.149 0.000 3.057 153 T HA 0.253 4.603 4.350 0.000 0.000 0.254 153 T C 0.485 175.344 174.700 0.265 0.000 1.094 153 T CA -0.068 62.141 62.100 0.182 0.000 1.088 153 T CB 0.011 68.937 68.868 0.097 0.000 0.934 153 T HN 0.452 nan 8.240 nan 0.000 0.497 154 R N 1.369 121.965 120.500 0.161 0.000 2.460 154 R HA 0.521 4.861 4.340 0.000 0.000 0.303 154 R C -0.659 175.530 176.300 -0.186 0.000 0.968 154 R CA -1.234 54.903 56.100 0.061 0.000 0.889 154 R CB 1.342 31.640 30.300 -0.004 0.000 1.123 154 R HN 0.227 nan 8.270 nan 0.000 0.455 155 L N 2.546 123.482 121.223 -0.478 0.000 2.455 155 L HA 0.164 4.504 4.340 0.000 0.000 0.272 155 L C -0.259 176.330 176.870 -0.468 0.000 1.174 155 L CA 0.850 55.079 54.840 -1.019 0.000 0.869 155 L CB 0.179 41.651 42.059 -0.978 0.000 1.130 155 L HN 0.445 nan 8.230 nan 0.000 0.474 156 K N 6.062 126.223 120.400 -0.398 0.000 2.281 156 K HA 0.703 5.024 4.320 0.000 0.000 0.242 156 K C -0.790 175.710 176.600 -0.167 0.000 0.971 156 K CA -0.814 55.344 56.287 -0.216 0.000 0.834 156 K CB 2.136 34.545 32.500 -0.151 0.000 1.181 156 K HN 0.776 nan 8.250 nan 0.000 0.435 157 M N 0.573 120.107 119.600 -0.109 0.000 2.644 157 M HA 0.703 5.183 4.480 0.000 0.000 0.304 157 M C -1.674 174.604 176.300 -0.038 0.000 1.215 157 M CA -1.159 54.101 55.300 -0.067 0.000 0.871 157 M CB 1.953 34.514 32.600 -0.066 0.000 1.740 157 M HN 0.473 nan 8.290 nan 0.000 0.464 158 L N 1.182 122.396 121.223 -0.015 0.000 2.526 158 L HA 0.496 4.836 4.340 0.000 0.000 0.263 158 L C -1.438 175.427 176.870 -0.008 0.000 0.943 158 L CA -0.020 54.816 54.840 -0.006 0.000 0.859 158 L CB 2.501 44.564 42.059 0.007 0.000 1.313 158 L HN 0.973 nan 8.230 nan 0.000 0.406 159 E N 3.545 123.741 120.200 -0.007 0.000 2.129 159 E HA 0.514 4.864 4.350 0.000 0.000 0.283 159 E C -1.024 175.562 176.600 -0.023 0.000 1.080 159 E CA -0.539 55.849 56.400 -0.019 0.000 0.867 159 E CB 0.845 30.544 29.700 -0.001 0.000 1.056 159 E HN 0.531 nan 8.360 nan 0.000 0.404 160 V N 2.892 122.770 119.914 -0.061 0.000 2.384 160 V HA 0.555 4.675 4.120 0.000 0.000 0.287 160 V C -2.547 173.488 176.094 -0.099 0.000 1.020 160 V CA -2.847 59.426 62.300 -0.045 0.000 0.850 160 V CB 1.140 32.952 31.823 -0.018 0.000 0.987 160 V HN 0.575 nan 8.190 nan 0.000 0.436 161 P HA 0.253 nan 4.420 nan 0.000 0.271 161 P C -0.895 176.375 177.300 -0.050 0.000 1.216 161 P CA 0.140 63.225 63.100 -0.025 0.000 0.776 161 P CB 0.158 31.873 31.700 0.026 0.000 0.881 162 Y N 1.177 121.468 120.300 -0.015 0.000 2.497 162 Y HA 0.166 4.716 4.550 0.000 0.000 0.334 162 Y C 0.854 176.703 175.900 -0.084 0.000 1.199 162 Y CA 0.521 58.594 58.100 -0.045 0.000 1.425 162 Y CB 0.339 38.735 38.460 -0.107 0.000 1.291 162 Y HN 0.079 nan 8.280 nan 0.000 0.562 163 V N 3.202 123.142 119.914 0.043 0.000 2.547 163 V HA 0.109 4.230 4.120 0.000 0.000 0.299 163 V C -0.339 175.693 176.094 -0.103 0.000 1.040 163 V CA -1.319 60.894 62.300 -0.146 0.000 0.913 163 V CB 1.788 33.315 31.823 -0.492 0.000 0.992 163 V HN 0.724 nan 8.190 nan 0.000 0.449 164 D N 2.224 122.555 120.400 -0.115 0.000 2.533 164 D HA -0.020 4.620 4.640 0.000 0.000 0.236 164 D C 1.295 177.550 176.300 -0.075 0.000 1.137 164 D CA 0.422 54.376 54.000 -0.077 0.000 0.867 164 D CB 0.646 41.411 40.800 -0.059 0.000 1.170 164 D HN 0.515 nan 8.370 nan 0.000 0.474 165 R N 3.303 123.775 120.500 -0.046 0.000 2.096 165 R HA -0.180 4.161 4.340 0.000 0.000 0.235 165 R C 1.824 178.118 176.300 -0.011 0.000 1.127 165 R CA 1.143 57.230 56.100 -0.022 0.000 0.968 165 R CB -0.124 30.167 30.300 -0.015 0.000 0.861 165 R HN 0.605 nan 8.270 nan 0.000 0.440 166 N N 0.096 118.789 118.700 -0.012 0.000 2.080 166 N HA -0.148 4.592 4.740 0.000 0.000 0.189 166 N C 1.513 177.033 175.510 0.016 0.000 1.036 166 N CA 1.949 55.001 53.050 0.003 0.000 0.846 166 N CB -0.092 38.395 38.487 -0.000 0.000 1.015 166 N HN 0.288 nan 8.380 nan 0.000 0.423 167 S N -0.056 115.648 115.700 0.007 0.000 2.469 167 S HA -0.111 4.359 4.470 0.000 0.000 0.238 167 S C 2.530 177.169 174.600 0.065 0.000 0.998 167 S CA 0.846 59.070 58.200 0.041 0.000 0.957 167 S CB -1.028 62.192 63.200 0.034 0.000 0.764 167 S HN 0.548 nan 8.310 nan 0.000 0.514 168 C N 2.240 121.539 119.300 -0.002 0.000 2.462 168 C HA 0.064 4.524 4.460 0.000 0.000 0.278 168 C C 2.619 177.668 174.990 0.097 0.000 1.253 168 C CA 0.982 60.009 59.018 0.015 0.000 1.713 168 C CB -1.069 26.654 27.740 -0.028 0.000 2.049 168 C HN 0.621 nan 8.230 nan 0.000 0.477 169 K N 0.269 120.713 120.400 0.074 0.000 2.057 169 K HA -0.084 4.237 4.320 0.000 0.000 0.207 169 K C 2.038 178.691 176.600 0.089 0.000 1.049 169 K CA 1.132 57.471 56.287 0.086 0.000 0.931 169 K CB -0.309 32.228 32.500 0.062 0.000 0.714 169 K HN 0.406 nan 8.250 nan 0.000 0.440 170 L N 1.356 122.626 121.223 0.079 0.000 2.042 170 L HA -0.171 4.169 4.340 0.000 0.000 0.210 170 L C 2.657 179.579 176.870 0.088 0.000 1.076 170 L CA 2.024 56.907 54.840 0.071 0.000 0.749 170 L CB -1.413 40.684 42.059 0.064 0.000 0.893 170 L HN 0.292 nan 8.230 nan 0.000 0.432 171 S N -1.962 113.822 115.700 0.139 0.000 2.474 171 S HA -0.065 4.405 4.470 0.000 0.000 0.235 171 S C 1.258 175.929 174.600 0.118 0.000 0.997 171 S CA 0.468 58.754 58.200 0.144 0.000 0.949 171 S CB -0.160 63.214 63.200 0.289 0.000 0.766 171 S HN 0.339 nan 8.310 nan 0.000 0.517 172 S N 0.900 116.686 115.700 0.143 0.000 2.617 172 S HA 0.522 4.992 4.470 0.000 0.000 0.283 172 S C 0.627 175.289 174.600 0.104 0.000 1.189 172 S CA -0.192 58.116 58.200 0.179 0.000 1.036 172 S CB 1.522 64.884 63.200 0.270 0.000 1.014 172 S HN 0.513 nan 8.310 nan 0.000 0.522 173 S N 2.533 118.264 115.700 0.052 0.000 2.574 173 S HA 0.445 4.915 4.470 0.000 0.000 0.242 173 S C -0.500 173.780 174.600 -0.534 0.000 0.982 173 S CA -0.533 57.528 58.200 -0.231 0.000 0.977 173 S CB -0.600 62.395 63.200 -0.341 0.000 0.814 173 S HN 0.474 nan 8.310 nan 0.000 0.464 174 F N 0.266 120.282 119.950 0.109 0.000 2.599 174 F HA 0.566 5.093 4.527 0.000 0.000 0.311 174 F C -0.480 175.390 175.800 0.118 0.000 1.076 174 F CA -1.664 56.381 58.000 0.074 0.000 0.937 174 F CB 1.037 40.055 39.000 0.029 0.000 1.282 174 F HN -0.106 nan 8.300 nan 0.000 0.460 175 I N 4.156 124.886 120.570 0.266 0.000 2.581 175 I HA 0.022 4.193 4.170 0.000 0.000 0.285 175 I C -0.152 176.102 176.117 0.229 0.000 1.129 175 I CA 0.341 61.751 61.300 0.184 0.000 1.397 175 I CB -0.387 37.683 38.000 0.118 0.000 1.399 175 I HN 0.164 nan 8.210 nan 0.000 0.537 176 I N 6.913 127.604 120.570 0.203 0.000 2.278 176 I HA 0.089 4.260 4.170 0.000 0.000 0.296 176 I C 1.092 177.279 176.117 0.117 0.000 1.121 176 I CA -0.152 61.264 61.300 0.193 0.000 1.267 176 I CB -0.384 37.704 38.000 0.147 0.000 1.447 176 I HN 0.646 nan 8.210 nan 0.000 0.509 177 T N 2.683 117.300 114.554 0.104 0.000 2.726 177 T HA 0.115 4.465 4.350 0.000 0.000 0.294 177 T C 1.013 175.719 174.700 0.010 0.000 1.013 177 T CA -0.341 61.779 62.100 0.034 0.000 0.996 177 T CB 1.020 69.877 68.868 -0.019 0.000 1.016 177 T HN 0.561 nan 8.240 nan 0.000 0.529 178 Q N 0.247 120.027 119.800 -0.034 0.000 2.437 178 Q HA -0.042 4.299 4.340 0.000 0.000 0.210 178 Q C 1.271 177.230 176.000 -0.069 0.000 0.972 178 Q CA 0.620 56.397 55.803 -0.044 0.000 0.903 178 Q CB -0.136 28.564 28.738 -0.063 0.000 0.967 178 Q HN 0.573 nan 8.270 nan 0.000 0.486 179 N N -0.079 118.556 118.700 -0.108 0.000 2.383 179 N HA 0.108 4.849 4.740 0.000 0.000 0.192 179 N C -0.001 175.555 175.510 0.077 0.000 1.141 179 N CA 0.530 53.527 53.050 -0.088 0.000 0.851 179 N CB 0.373 38.743 38.487 -0.196 0.000 0.976 179 N HN 0.255 nan 8.380 nan 0.000 0.465 180 M N -0.011 119.636 119.600 0.077 0.000 2.644 180 M HA 0.484 4.964 4.480 0.000 0.000 0.304 180 M C -1.086 175.303 176.300 0.148 0.000 1.215 180 M CA -1.082 54.266 55.300 0.080 0.000 0.871 180 M CB 2.458 35.104 32.600 0.077 0.000 1.740 180 M HN -0.066 nan 8.290 nan 0.000 0.464 181 F N -1.241 118.726 119.950 0.030 0.000 2.645 181 F HA 0.810 5.337 4.527 0.000 0.000 0.310 181 F C -1.545 174.262 175.800 0.012 0.000 1.102 181 F CA -1.299 56.704 58.000 0.005 0.000 0.952 181 F CB 0.782 39.782 39.000 -0.000 0.000 1.326 181 F HN 0.518 nan 8.300 nan 0.000 0.456 182 C N 2.305 121.731 119.300 0.211 0.000 2.365 182 C HA 0.982 5.442 4.460 0.000 0.000 0.349 182 C C 0.004 175.082 174.990 0.147 0.000 1.191 182 C CA 0.328 59.391 59.018 0.074 0.000 2.114 182 C CB 0.506 28.201 27.740 -0.075 0.000 2.367 182 C HN 1.140 nan 8.230 nan 0.000 0.530 183 A N 2.283 125.168 122.820 0.108 0.000 2.566 183 A HA 0.897 5.218 4.320 0.000 0.000 0.297 183 A C -0.196 177.488 177.584 0.166 0.000 1.059 183 A CA 0.424 52.489 52.037 0.047 0.000 0.691 183 A CB 0.965 19.860 19.000 -0.175 0.000 1.282 183 A HN 2.177 nan 8.150 nan 0.000 0.401 184 G N 0.042 108.921 108.800 0.132 0.000 2.217 184 G HA2 0.366 4.326 3.960 0.000 0.000 0.173 184 G HA3 0.366 4.326 3.960 0.000 0.000 0.173 184 G C 1.194 176.239 174.900 0.240 0.000 1.324 184 G CA 0.934 46.151 45.100 0.194 0.000 1.225 184 G HN 2.301 nan 8.290 nan 0.000 0.494 185 T N -0.344 114.187 114.554 -0.038 0.000 2.840 185 T HA -0.352 3.998 4.350 0.000 0.000 0.255 185 T C 1.343 176.037 174.700 -0.011 0.000 1.037 185 T CA 2.583 64.665 62.100 -0.030 0.000 1.162 185 T CB -0.683 68.179 68.868 -0.010 0.000 0.833 185 T HN 0.865 nan 8.240 nan 0.000 0.486 186 K N 1.599 122.005 120.400 0.009 0.000 2.561 186 K HA -0.069 4.251 4.320 0.000 0.000 0.280 186 K C 0.272 176.882 176.600 0.016 0.000 0.975 186 K CA 0.154 56.451 56.287 0.018 0.000 1.024 186 K CB 0.258 32.775 32.500 0.029 0.000 0.883 186 K HN 0.299 nan 8.250 nan 0.000 0.496 187 Q N 3.718 123.531 119.800 0.021 0.000 3.179 187 Q HA 0.080 4.421 4.340 0.000 0.000 0.328 187 Q C -0.939 175.076 176.000 0.024 0.000 1.336 187 Q CA 0.607 56.426 55.803 0.027 0.000 0.939 187 Q CB 0.011 28.774 28.738 0.042 0.000 1.658 187 Q HN 0.476 nan 8.270 nan 0.000 0.486 188 E N 0.657 120.871 120.200 0.023 0.000 2.275 188 E HA 0.492 4.842 4.350 0.000 0.000 0.270 188 E C -1.195 175.425 176.600 0.034 0.000 0.882 188 E CA -0.492 55.921 56.400 0.021 0.000 0.758 188 E CB 1.870 31.584 29.700 0.024 0.000 1.195 188 E HN 0.055 nan 8.360 nan 0.000 0.419 189 D N 0.402 120.820 120.400 0.031 0.000 2.808 189 D HA 0.385 5.025 4.640 0.000 0.000 0.294 189 D C -1.609 174.714 176.300 0.038 0.000 1.278 189 D CA -0.331 53.699 54.000 0.050 0.000 0.756 189 D CB 1.291 42.109 40.800 0.031 0.000 1.271 189 D HN 0.444 nan 8.370 nan 0.000 0.425 190 A N -0.186 122.661 122.820 0.046 0.000 2.242 190 A HA 0.809 5.129 4.320 0.000 0.000 0.304 190 A C -0.025 177.554 177.584 -0.007 0.000 1.100 190 A CA -0.046 52.004 52.037 0.023 0.000 0.860 190 A CB 0.890 19.899 19.000 0.015 0.000 1.168 190 A HN 0.734 nan 8.150 nan 0.000 0.503 191 C N -1.687 117.613 119.300 -0.000 0.000 3.293 191 C HA 0.581 5.041 4.460 0.000 0.000 0.362 191 C C -0.583 174.429 174.990 0.036 0.000 1.539 191 C CA -0.476 58.549 59.018 0.011 0.000 1.201 191 C CB 0.863 28.612 27.740 0.015 0.000 1.770 191 C HN 1.151 nan 8.230 nan 0.000 0.440 192 Q N 0.887 120.719 119.800 0.053 0.000 2.304 192 Q HA 0.400 4.740 4.340 0.000 0.000 0.315 192 Q C 1.010 177.063 176.000 0.089 0.000 1.075 192 Q CA 2.589 58.442 55.803 0.083 0.000 0.988 192 Q CB 0.041 28.828 28.738 0.082 0.000 1.146 192 Q HN 2.051 nan 8.270 nan 0.000 0.383 193 G N 3.804 112.668 108.800 0.107 0.000 2.279 193 G HA2 -0.228 3.733 3.960 0.000 0.000 0.223 193 G HA3 -0.228 3.733 3.960 0.000 0.000 0.223 193 G C 0.568 175.512 174.900 0.073 0.000 1.015 193 G CA 0.221 45.379 45.100 0.096 0.000 0.621 193 G HN 0.669 nan 8.290 nan 0.000 0.506 194 D N 1.246 121.685 120.400 0.066 0.000 2.333 194 D HA 0.181 4.821 4.640 0.000 0.000 0.208 194 D C 1.437 177.764 176.300 0.045 0.000 0.984 194 D CA 0.829 54.861 54.000 0.054 0.000 0.873 194 D CB 0.040 40.865 40.800 0.041 0.000 0.935 194 D HN 0.402 nan 8.370 nan 0.000 0.521 195 S N -0.483 115.253 115.700 0.060 0.000 2.561 195 S HA 0.264 4.734 4.470 0.000 0.000 0.294 195 S C 1.606 176.195 174.600 -0.019 0.000 1.294 195 S CA 0.760 59.004 58.200 0.074 0.000 1.055 195 S CB 0.898 64.234 63.200 0.227 0.000 0.819 195 S HN 0.464 nan 8.310 nan 0.000 0.503 196 G N 1.697 110.485 108.800 -0.020 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 0.481 175.392 174.900 0.018 0.000 0.987 196 G CA 0.130 45.197 45.100 -0.055 0.000 0.625 196 G HN 1.146 nan 8.290 nan 0.000 0.532 197 G N 0.731 109.562 108.800 0.051 0.000 2.653 197 G HA2 0.573 4.534 3.960 0.000 0.000 0.265 197 G HA3 0.573 4.534 3.960 0.000 0.000 0.265 197 G C -1.891 173.109 174.900 0.168 0.000 1.237 197 G CA -0.157 45.004 45.100 0.102 0.000 0.946 197 G HN 0.380 nan 8.290 nan 0.000 0.522 198 P HA 0.158 nan 4.420 nan 0.000 0.282 198 P C -1.114 176.348 177.300 0.270 0.000 1.249 198 P CA -0.093 63.146 63.100 0.232 0.000 0.806 198 P CB 1.375 33.229 31.700 0.256 0.000 0.984 199 H N 2.887 122.066 119.070 0.182 0.000 2.727 199 H HA 0.452 5.008 4.556 0.000 0.000 0.330 199 H C -1.408 173.988 175.328 0.113 0.000 0.986 199 H CA -0.692 55.439 56.048 0.137 0.000 1.251 199 H CB 1.444 31.280 29.762 0.124 0.000 1.493 199 H HN 0.224 nan 8.280 nan 0.000 0.515 200 V N 2.599 122.419 119.914 -0.157 0.000 2.914 200 V HA 0.672 4.792 4.120 0.000 0.000 0.314 200 V C -0.303 175.766 176.094 -0.042 0.000 1.084 200 V CA -0.773 61.519 62.300 -0.014 0.000 0.963 200 V CB 1.856 33.653 31.823 -0.044 0.000 1.025 200 V HN 0.726 nan 8.190 nan 0.000 0.432 201 T N 2.956 117.576 114.554 0.110 0.000 2.792 201 T HA 0.532 4.882 4.350 0.000 0.000 0.280 201 T C -0.308 174.463 174.700 0.119 0.000 0.990 201 T CA -0.422 61.745 62.100 0.113 0.000 0.960 201 T CB 1.349 70.312 68.868 0.158 0.000 0.939 201 T HN 0.916 nan 8.240 nan 0.000 0.439 202 R N 2.498 122.990 120.500 -0.012 0.000 2.357 202 R HA 0.546 4.886 4.340 0.000 0.000 0.296 202 R C -1.478 174.859 176.300 0.062 0.000 1.052 202 R CA -0.451 55.506 56.100 -0.239 0.000 0.988 202 R CB 0.445 30.435 30.300 -0.517 0.000 1.025 202 R HN 0.550 nan 8.270 nan 0.000 0.469 203 F N 4.392 124.331 119.950 -0.019 0.000 2.671 203 F HA 0.262 4.790 4.527 0.000 0.000 0.332 203 F C -0.610 175.250 175.800 0.101 0.000 1.189 203 F CA -0.730 57.322 58.000 0.086 0.000 0.988 203 F CB 1.104 40.236 39.000 0.219 0.000 1.258 203 F HN 0.693 nan 8.300 nan 0.000 0.471 204 K N 5.547 125.665 120.400 -0.471 0.000 3.156 204 K HA -0.247 4.073 4.320 0.000 0.000 0.266 204 K C -0.452 176.079 176.600 -0.115 0.000 0.966 204 K CA 1.187 57.283 56.287 -0.317 0.000 0.719 204 K CB -1.090 31.201 32.500 -0.348 0.000 1.333 204 K HN 0.884 nan 8.250 nan 0.000 0.468 205 D N -2.081 118.245 120.400 -0.124 0.000 3.041 205 D HA -0.129 4.511 4.640 0.000 0.000 0.220 205 D C -0.499 175.776 176.300 -0.041 0.000 1.157 205 D CA 1.792 55.749 54.000 -0.072 0.000 0.876 205 D CB -1.090 39.707 40.800 -0.004 0.000 1.107 205 D HN 0.434 nan 8.370 nan 0.000 0.422 206 T N 0.447 114.944 114.554 -0.095 0.000 2.879 206 T HA 0.436 4.786 4.350 0.000 0.000 0.290 206 T C -0.525 174.021 174.700 -0.257 0.000 0.993 206 T CA -0.484 61.563 62.100 -0.089 0.000 0.975 206 T CB 1.190 70.036 68.868 -0.037 0.000 0.981 206 T HN -0.101 nan 8.240 nan 0.000 0.439 207 Y N 2.463 122.593 120.300 -0.283 0.000 2.341 207 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 207 Y C -0.259 175.276 175.900 -0.608 0.000 0.997 207 Y CA -1.097 56.789 58.100 -0.357 0.000 1.149 207 Y CB 0.500 38.636 38.460 -0.539 0.000 1.171 207 Y HN 0.512 nan 8.280 nan 0.000 0.494 208 F N 1.307 121.226 119.950 -0.052 0.000 2.480 208 F HA 0.518 5.046 4.527 0.000 0.000 0.329 208 F C -0.258 175.518 175.800 -0.039 0.000 1.091 208 F CA -1.526 56.455 58.000 -0.032 0.000 0.972 208 F CB 1.102 40.158 39.000 0.093 0.000 1.150 208 F HN 0.047 nan 8.300 nan 0.000 0.467 209 V N 1.848 121.843 119.914 0.135 0.000 2.479 209 V HA 0.134 4.254 4.120 0.000 0.000 0.281 209 V C 0.651 176.886 176.094 0.235 0.000 1.031 209 V CA 0.474 62.858 62.300 0.139 0.000 1.038 209 V CB 0.328 32.227 31.823 0.126 0.000 0.981 209 V HN 1.040 nan 8.190 nan 0.000 0.478 210 T N 0.444 115.184 114.554 0.310 0.000 2.975 210 T HA 0.497 4.847 4.350 0.000 0.000 0.261 210 T C 0.595 175.534 174.700 0.399 0.000 0.984 210 T CA 0.382 62.669 62.100 0.311 0.000 0.911 210 T CB 0.781 69.841 68.868 0.319 0.000 1.127 210 T HN 1.024 nan 8.240 nan 0.000 0.514 211 G N 0.613 109.693 108.800 0.466 0.000 2.576 211 G HA2 0.620 4.580 3.960 0.000 0.000 0.290 211 G HA3 0.620 4.580 3.960 0.000 0.000 0.290 211 G C -2.124 172.994 174.900 0.363 0.000 1.442 211 G CA -0.994 44.365 45.100 0.431 0.000 0.792 211 G HN 0.306 nan 8.290 nan 0.000 0.491 212 I N 0.829 121.568 120.570 0.281 0.000 2.418 212 I HA 0.291 4.461 4.170 0.000 0.000 0.287 212 I C 0.220 176.443 176.117 0.176 0.000 1.008 212 I CA -1.090 60.342 61.300 0.221 0.000 1.104 212 I CB 2.171 40.254 38.000 0.137 0.000 1.264 212 I HN 0.196 nan 8.210 nan 0.000 0.438 213 V N 5.200 125.211 119.914 0.162 0.000 2.539 213 V HA -0.082 4.038 4.120 0.000 0.000 0.300 213 V C 0.940 176.986 176.094 -0.081 0.000 1.019 213 V CA 0.862 63.098 62.300 -0.106 0.000 1.160 213 V CB 0.738 32.546 31.823 -0.025 0.000 0.901 213 V HN 0.983 nan 8.190 nan 0.000 0.481 214 S N 5.068 120.634 115.700 -0.223 0.000 2.942 214 S HA 0.364 4.834 4.470 0.000 0.000 0.220 214 S C 0.003 174.732 174.600 0.214 0.000 0.945 214 S CA 0.202 58.462 58.200 0.099 0.000 0.851 214 S CB 0.478 63.750 63.200 0.119 0.000 0.820 214 S HN 0.901 nan 8.310 nan 0.000 0.624 215 W N -0.486 120.693 121.300 -0.202 0.000 2.881 215 W HA 0.596 5.257 4.660 0.001 0.000 0.380 215 W C -0.721 175.655 176.519 -0.238 0.000 1.170 215 W CA -0.500 56.700 57.345 -0.242 0.000 1.171 215 W CB 0.302 29.525 29.460 -0.395 0.000 1.464 215 W HN 0.564 nan 8.180 nan 0.000 0.574 216 G N 0.254 109.121 108.800 0.110 0.000 2.519 216 G HA2 0.389 4.349 3.960 0.000 0.000 0.292 216 G HA3 0.389 4.349 3.960 0.000 0.000 0.292 216 G C -2.067 172.937 174.900 0.174 0.000 1.507 216 G CA -0.977 44.100 45.100 -0.038 0.000 0.806 216 G HN 0.408 nan 8.290 nan 0.000 0.523 217 E N 0.817 121.120 120.200 0.171 0.000 1.941 217 E HA 0.461 4.811 4.350 0.000 0.000 0.275 217 E C 0.895 177.542 176.600 0.079 0.000 1.113 217 E CA 0.573 57.078 56.400 0.174 0.000 0.878 217 E CB 0.895 30.735 29.700 0.232 0.000 1.070 217 E HN 1.453 nan 8.360 nan 0.000 0.399 221 A N 1.918 124.737 122.820 -0.002 0.000 2.816 221 A HA -0.250 4.070 4.320 0.000 0.000 0.270 221 A C 1.304 178.875 177.584 -0.021 0.000 1.413 221 A CA 2.066 54.100 52.037 -0.005 0.000 0.866 221 A CB -1.316 17.693 19.000 0.015 0.000 1.032 221 A HN 0.940 nan 8.150 nan 0.000 0.642 222 R N -0.677 119.802 120.500 -0.034 0.000 1.240 222 R HA 0.270 4.610 4.340 0.000 0.000 0.091 222 R C 1.999 178.249 176.300 -0.083 0.000 0.586 222 R CA 0.481 56.557 56.100 -0.041 0.000 1.956 222 R CB -0.762 29.521 30.300 -0.030 0.000 0.524 222 R HN 1.324 nan 8.270 nan 0.000 0.749 223 G N 1.591 110.272 108.800 -0.199 0.000 2.437 223 G HA2 -0.305 3.655 3.960 0.000 0.000 0.349 223 G HA3 -0.305 3.655 3.960 0.000 0.000 0.349 223 G C -0.321 174.380 174.900 -0.332 0.000 0.829 223 G CA 1.219 46.176 45.100 -0.239 0.000 0.758 223 G HN 0.135 nan 8.290 nan 0.000 0.506 224 K N -1.199 118.941 120.400 -0.433 0.000 2.427 224 K HA 0.681 5.001 4.320 0.000 0.000 0.252 224 K C -0.777 175.546 176.600 -0.461 0.000 0.931 224 K CA -0.748 55.336 56.287 -0.339 0.000 0.793 224 K CB 1.422 33.846 32.500 -0.127 0.000 1.211 224 K HN 0.129 nan 8.250 nan 0.000 0.426 225 Y N -0.702 119.578 120.300 -0.033 0.000 2.598 225 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 225 Y C 1.040 176.865 175.900 -0.124 0.000 1.038 225 Y CA -1.277 56.797 58.100 -0.043 0.000 1.100 225 Y CB 1.721 40.169 38.460 -0.020 0.000 1.281 225 Y HN 0.648 nan 8.280 nan 0.000 0.488 226 G N 1.241 110.104 108.800 0.105 0.000 2.403 226 G HA2 0.473 4.434 3.960 0.000 0.000 0.259 226 G HA3 0.473 4.434 3.960 0.000 0.000 0.259 226 G C -1.062 173.691 174.900 -0.245 0.000 1.244 226 G CA -0.218 44.816 45.100 -0.109 0.000 0.849 226 G HN 0.346 nan 8.290 nan 0.000 0.532 227 I N 1.592 121.735 120.570 -0.711 0.000 2.359 227 I HA 0.395 4.565 4.170 0.000 0.000 0.294 227 I C -0.710 174.919 176.117 -0.813 0.000 0.987 227 I CA -0.734 60.083 61.300 -0.805 0.000 1.225 227 I CB 1.206 38.267 38.000 -1.566 0.000 1.366 227 I HN 0.350 nan 8.210 nan 0.000 0.466 228 Y N 2.773 122.644 120.300 -0.715 0.000 2.524 228 Y HA 0.526 5.076 4.550 0.000 0.000 0.344 228 Y C 0.536 176.089 175.900 -0.579 0.000 1.012 228 Y CA -1.115 56.555 58.100 -0.716 0.000 1.068 228 Y CB 1.551 39.299 38.460 -1.187 0.000 1.249 228 Y HN 0.381 nan 8.280 nan 0.000 0.468 229 T N 2.386 116.894 114.554 -0.077 0.000 2.884 229 T HA 0.109 4.459 4.350 0.000 0.000 0.298 229 T C -0.070 174.766 174.700 0.227 0.000 0.998 229 T CA -0.630 61.526 62.100 0.094 0.000 1.124 229 T CB 0.220 69.164 68.868 0.127 0.000 0.931 229 T HN 0.378 nan 8.240 nan 0.000 0.531 230 K N 3.826 124.439 120.400 0.356 0.000 2.220 230 K HA 0.200 4.520 4.320 0.000 0.000 0.283 230 K C 1.048 177.881 176.600 0.389 0.000 1.098 230 K CA -0.340 56.230 56.287 0.472 0.000 0.928 230 K CB 0.038 32.731 32.500 0.323 0.000 1.214 230 K HN 0.369 nan 8.250 nan 0.000 0.442 231 V N 3.042 123.190 119.914 0.391 0.000 2.453 231 V HA -0.296 3.824 4.120 0.000 0.000 0.252 231 V C 2.284 178.535 176.094 0.261 0.000 1.068 231 V CA 2.434 64.950 62.300 0.359 0.000 1.070 231 V CB -0.877 31.125 31.823 0.298 0.000 0.664 231 V HN 0.953 nan 8.190 nan 0.000 0.461 232 T N -1.193 113.445 114.554 0.140 0.000 2.881 232 T HA -0.099 4.251 4.350 0.000 0.000 0.270 232 T C 1.718 176.414 174.700 -0.008 0.000 1.068 232 T CA 1.289 63.421 62.100 0.053 0.000 1.131 232 T CB -0.377 68.475 68.868 -0.026 0.000 0.871 232 T HN 0.503 nan 8.240 nan 0.000 0.479 233 A N -0.037 122.715 122.820 -0.113 0.000 2.208 233 A HA 0.439 4.759 4.320 0.000 0.000 0.209 233 A C 1.106 178.357 177.584 -0.556 0.000 1.161 233 A CA 0.110 51.910 52.037 -0.396 0.000 0.782 233 A CB -0.562 18.048 19.000 -0.651 0.000 0.816 233 A HN 0.556 nan 8.150 nan 0.000 0.477 234 F N -1.346 118.703 119.950 0.166 0.000 2.775 234 F HA 0.328 4.855 4.527 0.000 0.000 0.313 234 F C 1.217 177.194 175.800 0.296 0.000 1.121 234 F CA -0.554 57.601 58.000 0.258 0.000 1.206 234 F CB -0.113 39.036 39.000 0.249 0.000 1.052 234 F HN 0.026 nan 8.300 nan 0.000 0.524 235 L N -0.248 121.162 121.223 0.311 0.000 2.042 235 L HA -0.239 4.101 4.340 0.000 0.000 0.210 235 L C 2.177 179.180 176.870 0.221 0.000 1.076 235 L CA 1.438 56.423 54.840 0.243 0.000 0.749 235 L CB -0.337 41.816 42.059 0.155 0.000 0.893 235 L HN 0.037 nan 8.230 nan 0.000 0.432 236 K N -1.074 119.457 120.400 0.219 0.000 2.103 236 K HA -0.188 4.132 4.320 0.000 0.000 0.204 236 K C 1.593 178.323 176.600 0.217 0.000 1.052 236 K CA 1.113 57.505 56.287 0.174 0.000 0.945 236 K CB -0.589 32.001 32.500 0.150 0.000 0.722 236 K HN 0.299 nan 8.250 nan 0.000 0.443 237 W N 1.159 122.557 121.300 0.163 0.000 2.358 237 W HA -0.084 4.576 4.660 0.000 0.000 0.303 237 W C 1.435 178.013 176.519 0.097 0.000 1.208 237 W CA 1.407 58.846 57.345 0.157 0.000 1.274 237 W CB -0.091 29.554 29.460 0.309 0.000 1.138 237 W HN -0.054 nan 8.180 nan 0.000 0.515 238 I N 0.071 120.831 120.570 0.317 0.000 2.252 238 I HA -0.290 3.880 4.170 0.000 0.000 0.245 238 I C 2.434 178.490 176.117 -0.101 0.000 1.102 238 I CA 1.862 63.220 61.300 0.096 0.000 1.385 238 I CB -0.723 37.417 38.000 0.234 0.000 1.064 238 I HN 0.009 nan 8.210 nan 0.000 0.414 239 D N 1.257 121.640 120.400 -0.028 0.000 2.117 239 D HA -0.183 4.457 4.640 0.000 0.000 0.197 239 D C 2.301 178.511 176.300 -0.151 0.000 0.987 239 D CA 1.379 55.335 54.000 -0.073 0.000 0.829 239 D CB 0.082 40.878 40.800 -0.008 0.000 0.961 239 D HN 0.280 nan 8.370 nan 0.000 0.460 240 R N 0.168 120.569 120.500 -0.165 0.000 2.075 240 R HA -0.029 4.311 4.340 0.000 0.000 0.232 240 R C 2.625 178.736 176.300 -0.314 0.000 1.126 240 R CA 1.124 57.101 56.100 -0.205 0.000 0.963 240 R CB -0.308 29.876 30.300 -0.194 0.000 0.858 240 R HN 0.066 nan 8.270 nan 0.000 0.435 241 S N 0.949 116.355 115.700 -0.489 0.000 2.419 241 S HA -0.063 4.408 4.470 0.000 0.000 0.233 241 S C 1.787 176.094 174.600 -0.489 0.000 1.016 241 S CA 1.172 59.040 58.200 -0.552 0.000 0.974 241 S CB -0.009 62.690 63.200 -0.834 0.000 0.786 241 S HN 0.286 nan 8.310 nan 0.000 0.492 242 M N 0.095 119.349 119.600 -0.578 0.000 2.556 242 M HA 0.134 4.615 4.480 0.000 0.000 0.245 242 M C 1.685 177.718 176.300 -0.445 0.000 1.128 242 M CA 0.604 55.322 55.300 -0.970 0.000 1.069 242 M CB 0.017 32.128 32.600 -0.814 0.000 1.469 242 M HN 0.119 nan 8.290 nan 0.000 0.494 243 K N -0.104 120.154 120.400 -0.236 0.000 2.242 243 K HA 0.052 4.372 4.320 0.000 0.000 0.200 243 K C 1.013 177.579 176.600 -0.056 0.000 1.050 243 K CA 0.963 57.189 56.287 -0.102 0.000 0.981 243 K CB 0.492 32.939 32.500 -0.089 0.000 0.795 243 K HN 0.346 nan 8.250 nan 0.000 0.477 244 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 62.074 62.100 -0.044 0.000 1.349 244 T CB 0.000 68.831 68.868 -0.063 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658