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 2uzw_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWTLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KDGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVSINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.169 176.094 0.125 0.000 1.182 15 V CA 0.000 62.352 62.300 0.087 0.000 1.235 15 V CB 0.000 31.830 31.823 0.012 0.000 1.184 16 K N 1.036 121.471 120.400 0.058 0.000 2.127 16 K HA -0.260 4.366 4.320 0.511 0.000 0.208 16 K C 1.711 178.334 176.600 0.039 0.000 1.047 16 K CA 2.654 58.962 56.287 0.035 0.000 0.927 16 K CB -0.096 32.411 32.500 0.012 0.000 0.716 16 K HN 0.720 nan 8.250 nan 0.000 0.450 17 E N -0.624 119.613 120.200 0.061 0.000 2.046 17 E HA -0.126 4.530 4.350 0.511 0.000 0.190 17 E C 1.774 178.423 176.600 0.082 0.000 0.982 17 E CA 1.188 57.624 56.400 0.061 0.000 0.800 17 E CB -0.570 29.173 29.700 0.071 0.000 0.756 17 E HN 0.312 nan 8.360 nan 0.000 0.449 18 F N 1.742 121.693 119.950 0.001 0.000 2.046 18 F HA -0.191 4.639 4.527 0.505 0.000 0.297 18 F C 1.741 177.563 175.800 0.038 0.000 1.123 18 F CA 1.270 59.276 58.000 0.010 0.000 1.199 18 F CB -0.286 38.693 39.000 -0.034 0.000 0.972 18 F HN -0.049 nan 8.300 nan 0.000 0.474 19 L N 0.685 121.814 121.223 -0.155 0.000 2.079 19 L HA -0.187 4.459 4.340 0.511 0.000 0.210 19 L C 2.815 179.557 176.870 -0.214 0.000 1.081 19 L CA 1.823 56.518 54.840 -0.242 0.000 0.752 19 L CB -2.498 39.541 42.059 -0.034 0.000 0.896 19 L HN 0.361 nan 8.230 nan 0.000 0.433 20 A N -0.201 122.549 122.820 -0.117 0.000 1.865 20 A HA -0.236 4.391 4.320 0.511 0.000 0.217 20 A C 2.358 179.883 177.584 -0.097 0.000 1.191 20 A CA 1.716 53.706 52.037 -0.079 0.000 0.623 20 A CB -0.414 18.566 19.000 -0.033 0.000 0.826 20 A HN 0.345 nan 8.150 nan 0.000 0.444 21 K N -0.454 119.874 120.400 -0.119 0.000 2.097 21 K HA -0.085 4.541 4.320 0.511 0.000 0.206 21 K C 2.301 178.824 176.600 -0.127 0.000 1.049 21 K CA 1.106 57.336 56.287 -0.096 0.000 0.933 21 K CB -0.404 32.055 32.500 -0.068 0.000 0.717 21 K HN 0.471 nan 8.250 nan 0.000 0.442 22 A N 1.869 124.528 122.820 -0.268 0.000 1.902 22 A HA -0.219 4.407 4.320 0.511 0.000 0.217 22 A C 2.122 179.675 177.584 -0.052 0.000 1.181 22 A CA 1.767 53.683 52.037 -0.202 0.000 0.623 22 A CB -0.356 18.426 19.000 -0.363 0.000 0.818 22 A HN 0.208 nan 8.150 nan 0.000 0.443 23 K N -0.080 120.271 120.400 -0.082 0.000 2.063 23 K HA -0.183 4.443 4.320 0.511 0.000 0.208 23 K C 1.923 178.560 176.600 0.062 0.000 1.048 23 K CA 1.793 58.070 56.287 -0.017 0.000 0.928 23 K CB -0.166 32.304 32.500 -0.050 0.000 0.713 23 K HN 0.660 nan 8.250 nan 0.000 0.442 24 E N -0.038 120.177 120.200 0.024 0.000 2.077 24 E HA -0.221 4.435 4.350 0.511 0.000 0.193 24 E C 1.647 178.279 176.600 0.053 0.000 0.989 24 E CA 1.521 57.941 56.400 0.033 0.000 0.800 24 E CB -0.080 29.627 29.700 0.013 0.000 0.746 24 E HN 0.404 nan 8.360 nan 0.000 0.452 25 D N -0.109 120.334 120.400 0.071 0.000 2.149 25 D HA -0.157 4.790 4.640 0.511 0.000 0.201 25 D C 1.665 178.037 176.300 0.119 0.000 0.972 25 D CA 0.533 54.584 54.000 0.085 0.000 0.835 25 D CB -0.058 40.798 40.800 0.094 0.000 0.966 25 D HN 0.073 nan 8.370 nan 0.000 0.476 26 F N 0.469 120.438 119.950 0.032 0.000 2.102 26 F HA -0.093 4.743 4.527 0.514 0.000 0.298 26 F C 1.772 177.630 175.800 0.096 0.000 1.105 26 F CA 0.880 58.909 58.000 0.049 0.000 1.239 26 F CB -0.358 38.624 39.000 -0.030 0.000 0.991 26 F HN -0.014 nan 8.300 nan 0.000 0.474 27 L N 0.694 121.897 121.223 -0.033 0.000 2.079 27 L HA -0.214 4.433 4.340 0.511 0.000 0.210 27 L C 2.383 179.230 176.870 -0.037 0.000 1.081 27 L CA 1.611 56.416 54.840 -0.058 0.000 0.752 27 L CB -1.372 40.709 42.059 0.037 0.000 0.896 27 L HN 0.074 nan 8.230 nan 0.000 0.433 28 K N -0.021 120.363 120.400 -0.026 0.000 2.026 28 K HA -0.148 4.478 4.320 0.511 0.000 0.208 28 K C 2.138 178.705 176.600 -0.055 0.000 1.048 28 K CA 1.217 57.489 56.287 -0.024 0.000 0.929 28 K CB -0.270 32.226 32.500 -0.006 0.000 0.713 28 K HN 0.248 nan 8.250 nan 0.000 0.439 29 K N -0.255 120.100 120.400 -0.075 0.000 2.057 29 K HA -0.135 4.492 4.320 0.511 0.000 0.207 29 K C 1.914 178.425 176.600 -0.148 0.000 1.049 29 K CA 1.139 57.370 56.287 -0.093 0.000 0.931 29 K CB -0.209 32.263 32.500 -0.047 0.000 0.714 29 K HN 0.304 nan 8.250 nan 0.000 0.440 30 W N 2.174 123.174 121.300 -0.501 0.000 2.318 30 W HA -0.280 4.685 4.660 0.509 0.000 0.313 30 W C 1.213 177.581 176.519 -0.252 0.000 1.221 30 W CA 1.747 58.784 57.345 -0.514 0.000 1.266 30 W CB 0.052 29.074 29.460 -0.730 0.000 1.150 30 W HN 0.178 nan 8.180 nan 0.000 0.496 31 E N -0.474 119.607 120.200 -0.198 0.000 2.107 31 E HA -0.130 4.527 4.350 0.511 0.000 0.191 31 E C 0.465 176.944 176.600 -0.202 0.000 0.982 31 E CA 0.792 57.067 56.400 -0.209 0.000 0.809 31 E CB -0.299 29.360 29.700 -0.068 0.000 0.756 31 E HN 0.241 nan 8.360 nan 0.000 0.459 32 N N 1.927 120.533 118.700 -0.156 0.000 2.886 32 N HA 0.178 5.225 4.740 0.511 0.000 0.285 32 N C -2.635 172.795 175.510 -0.133 0.000 1.706 32 N CA -0.893 52.080 53.050 -0.128 0.000 0.904 32 N CB 1.151 39.590 38.487 -0.080 0.000 1.224 32 N HN 0.079 nan 8.380 nan 0.000 0.488 33 P HA 0.032 nan 4.420 nan 0.000 0.266 33 P C -0.177 177.050 177.300 -0.123 0.000 1.195 33 P CA -0.031 62.970 63.100 -0.165 0.000 0.768 33 P CB 0.952 32.516 31.700 -0.227 0.000 0.838 34 A N 3.550 126.310 122.820 -0.100 0.000 2.304 34 A HA 0.376 5.002 4.320 0.511 0.000 0.271 34 A C 0.147 177.680 177.584 -0.085 0.000 1.091 34 A CA -0.117 51.877 52.037 -0.072 0.000 0.812 34 A CB 0.260 19.231 19.000 -0.048 0.000 1.056 34 A HN 0.622 nan 8.150 nan 0.000 0.489 35 Q N -0.503 119.272 119.800 -0.042 0.000 2.495 35 Q HA 0.320 4.967 4.340 0.511 0.000 0.287 35 Q C -0.888 175.141 176.000 0.048 0.000 1.078 35 Q CA -1.126 54.664 55.803 -0.022 0.000 0.793 35 Q CB 1.538 30.270 28.738 -0.009 0.000 1.459 35 Q HN 0.828 nan 8.270 nan 0.000 0.422 36 N N 0.914 119.681 118.700 0.112 0.000 2.725 36 N HA -0.179 4.867 4.740 0.511 0.000 0.280 36 N C -0.156 175.417 175.510 0.104 0.000 1.017 36 N CA 1.078 54.228 53.050 0.166 0.000 0.813 36 N CB -0.378 38.192 38.487 0.138 0.000 0.931 36 N HN 0.586 nan 8.380 nan 0.000 0.570 37 T N -2.220 112.440 114.554 0.176 0.000 3.272 37 T HA 0.575 5.231 4.350 0.511 0.000 0.250 37 T C 0.533 175.263 174.700 0.049 0.000 1.082 37 T CA 0.207 62.404 62.100 0.162 0.000 0.968 37 T CB 0.224 69.261 68.868 0.282 0.000 1.015 37 T HN 0.551 nan 8.240 nan 0.000 0.563 38 A N 0.179 122.899 122.820 -0.167 0.000 2.456 38 A HA 0.643 5.270 4.320 0.511 0.000 0.294 38 A C -1.705 175.253 177.584 -1.044 0.000 1.057 38 A CA -1.155 50.524 52.037 -0.597 0.000 0.623 38 A CB 0.517 19.121 19.000 -0.660 0.000 1.338 38 A HN 0.499 nan 8.150 nan 0.000 0.464 39 H N -0.666 117.918 119.070 -0.809 0.000 2.771 39 H HA 0.580 5.443 4.556 0.512 0.000 0.367 39 H C 1.012 175.875 175.328 -0.775 0.000 1.172 39 H CA -0.706 54.913 56.048 -0.715 0.000 1.186 39 H CB 1.682 31.249 29.762 -0.325 0.000 1.790 39 H HN 0.485 nan 8.280 nan 0.000 0.556 40 L N 0.606 121.664 121.223 -0.276 0.000 2.027 40 L HA -0.137 4.509 4.340 0.511 0.000 0.206 40 L C 0.790 177.694 176.870 0.057 0.000 1.074 40 L CA 1.833 56.643 54.840 -0.050 0.000 0.745 40 L CB -0.323 41.739 42.059 0.005 0.000 0.898 40 L HN 0.850 nan 8.230 nan 0.000 0.433 41 D N -1.546 118.840 120.400 -0.023 0.000 2.368 41 D HA -0.170 4.776 4.640 0.511 0.000 0.250 41 D C 1.419 177.647 176.300 -0.121 0.000 1.142 41 D CA 0.377 54.350 54.000 -0.045 0.000 0.925 41 D CB -0.120 40.642 40.800 -0.064 0.000 0.896 41 D HN 0.421 nan 8.370 nan 0.000 0.525 42 Q N -0.987 118.678 119.800 -0.225 0.000 2.352 42 Q HA 0.213 4.859 4.340 0.511 0.000 0.212 42 Q C -0.435 175.215 176.000 -0.584 0.000 0.888 42 Q CA 0.033 55.558 55.803 -0.463 0.000 0.934 42 Q CB 0.510 28.887 28.738 -0.603 0.000 1.093 42 Q HN 0.272 nan 8.270 nan 0.000 0.523 43 F N 0.559 120.500 119.950 -0.015 0.000 2.507 43 F HA 0.352 5.186 4.527 0.511 0.000 0.327 43 F C 0.131 175.944 175.800 0.022 0.000 1.068 43 F CA -1.105 56.925 58.000 0.050 0.000 0.965 43 F CB 1.386 40.429 39.000 0.073 0.000 1.192 43 F HN -0.223 nan 8.300 nan 0.000 0.476 44 E N 2.897 123.232 120.200 0.225 0.000 2.114 44 E HA 0.180 4.837 4.350 0.511 0.000 0.266 44 E C -0.496 176.193 176.600 0.147 0.000 0.896 44 E CA -0.850 55.629 56.400 0.130 0.000 0.750 44 E CB 0.947 30.688 29.700 0.067 0.000 1.121 44 E HN 0.671 nan 8.360 nan 0.000 0.413 45 R N 5.510 126.086 120.500 0.128 0.000 2.484 45 R HA 0.059 4.705 4.340 0.511 0.000 0.293 45 R C 0.062 176.414 176.300 0.086 0.000 1.023 45 R CA 0.341 56.505 56.100 0.108 0.000 1.037 45 R CB 0.347 30.704 30.300 0.095 0.000 0.951 45 R HN 0.668 nan 8.270 nan 0.000 0.418 46 I N 2.323 122.940 120.570 0.079 0.000 3.570 46 I HA 0.202 4.678 4.170 0.511 0.000 0.270 46 I C 0.307 176.454 176.117 0.051 0.000 1.162 46 I CA -0.032 61.307 61.300 0.065 0.000 1.413 46 I CB 0.320 38.363 38.000 0.071 0.000 1.437 46 I HN 0.543 nan 8.210 nan 0.000 0.457 47 K N 0.966 121.388 120.400 0.038 0.000 2.580 47 K HA 0.240 4.867 4.320 0.511 0.000 0.258 47 K C -1.196 175.425 176.600 0.035 0.000 0.936 47 K CA -0.369 55.945 56.287 0.045 0.000 0.852 47 K CB 1.927 34.455 32.500 0.048 0.000 1.329 47 K HN -0.131 nan 8.250 nan 0.000 0.430 48 T N 4.688 119.279 114.554 0.061 0.000 2.867 48 T HA 0.114 4.771 4.350 0.511 0.000 0.297 48 T C 1.243 175.985 174.700 0.070 0.000 0.989 48 T CA 0.237 62.357 62.100 0.034 0.000 1.159 48 T CB 0.210 69.109 68.868 0.051 0.000 0.928 48 T HN 0.454 nan 8.240 nan 0.000 0.538 49 L N 2.241 123.431 121.223 -0.055 0.000 2.638 49 L HA 0.410 5.057 4.340 0.511 0.000 0.232 49 L C 1.274 178.116 176.870 -0.047 0.000 1.099 49 L CA -0.179 54.617 54.840 -0.073 0.000 0.883 49 L CB 0.275 42.116 42.059 -0.364 0.000 1.136 49 L HN 0.768 nan 8.230 nan 0.000 0.492 50 G N -1.227 107.345 108.800 -0.380 0.000 2.632 50 G HA2 0.455 4.721 3.960 0.511 0.000 0.292 50 G HA3 0.455 4.721 3.960 0.511 0.000 0.292 50 G C -1.720 172.796 174.900 -0.640 0.000 1.465 50 G CA -0.173 44.584 45.100 -0.572 0.000 0.824 50 G HN -0.271 nan 8.290 nan 0.000 0.509 51 T N -1.532 112.666 114.554 -0.594 0.000 2.865 51 T HA 0.914 5.571 4.350 0.511 0.000 0.294 51 T C 0.004 174.552 174.700 -0.253 0.000 1.119 51 T CA 0.463 62.333 62.100 -0.384 0.000 1.007 51 T CB 1.776 70.419 68.868 -0.376 0.000 1.225 51 T HN 1.970 nan 8.240 nan 0.000 0.515 52 G N 0.270 108.934 108.800 -0.226 0.000 2.559 52 G HA2 0.445 4.712 3.960 0.511 0.000 0.291 52 G HA3 0.445 4.712 3.960 0.511 0.000 0.291 52 G C 0.756 175.476 174.900 -0.300 0.000 1.424 52 G CA 0.139 45.076 45.100 -0.272 0.000 0.786 52 G HN 0.749 nan 8.290 nan 0.000 0.485 53 S N -0.469 114.998 115.700 -0.388 0.000 2.399 53 S HA -0.228 4.549 4.470 0.511 0.000 0.235 53 S C 1.219 175.707 174.600 -0.187 0.000 1.063 53 S CA 2.629 60.648 58.200 -0.301 0.000 1.070 53 S CB -0.474 62.530 63.200 -0.328 0.000 0.904 53 S HN 1.090 nan 8.310 nan 0.000 0.456 54 F N -0.694 119.232 119.950 -0.040 0.000 2.811 54 F HA 0.777 5.610 4.527 0.510 0.000 0.342 54 F C 0.444 176.187 175.800 -0.094 0.000 1.203 54 F CA -0.816 57.149 58.000 -0.058 0.000 1.173 54 F CB 0.214 39.184 39.000 -0.049 0.000 1.094 54 F HN 0.245 nan 8.300 nan 0.000 0.510 55 G N 0.981 109.759 108.800 -0.037 0.000 2.342 55 G HA2 0.583 4.849 3.960 0.511 0.000 0.297 55 G HA3 0.583 4.849 3.960 0.511 0.000 0.297 55 G C -1.987 172.846 174.900 -0.112 0.000 1.313 55 G CA -1.150 43.920 45.100 -0.049 0.000 0.830 55 G HN 0.420 nan 8.290 nan 0.000 0.506 56 R N -1.083 119.357 120.500 -0.100 0.000 2.698 56 R HA 0.736 5.383 4.340 0.511 0.000 0.275 56 R C -1.657 174.587 176.300 -0.093 0.000 1.001 56 R CA -0.780 55.244 56.100 -0.127 0.000 0.896 56 R CB 1.863 32.096 30.300 -0.111 0.000 1.218 56 R HN 0.462 nan 8.270 nan 0.000 0.462 57 V N 3.417 123.266 119.914 -0.109 0.000 2.439 57 V HA 0.439 4.866 4.120 0.511 0.000 0.282 57 V C 0.237 176.301 176.094 -0.049 0.000 1.039 57 V CA -0.514 61.752 62.300 -0.057 0.000 0.913 57 V CB 1.429 33.222 31.823 -0.050 0.000 0.983 57 V HN 0.673 nan 8.190 nan 0.000 0.460 58 M N 4.587 124.185 119.600 -0.004 0.000 2.465 58 M HA 0.491 5.277 4.480 0.511 0.000 0.316 58 M C -0.769 175.546 176.300 0.025 0.000 1.121 58 M CA -0.651 54.654 55.300 0.009 0.000 0.934 58 M CB 2.350 34.970 32.600 0.033 0.000 1.692 58 M HN 0.446 nan 8.290 nan 0.000 0.444 59 L N 3.045 124.262 121.223 -0.009 0.000 2.367 59 L HA 0.506 5.152 4.340 0.511 0.000 0.275 59 L C -1.140 175.754 176.870 0.040 0.000 1.129 59 L CA -0.149 54.656 54.840 -0.059 0.000 0.839 59 L CB 0.888 42.831 42.059 -0.193 0.000 1.133 59 L HN 0.495 nan 8.230 nan 0.000 0.453 60 V N 5.082 125.063 119.914 0.112 0.000 3.007 60 V HA 0.432 4.859 4.120 0.511 0.000 0.311 60 V C -0.785 175.451 176.094 0.236 0.000 1.120 60 V CA -0.872 61.538 62.300 0.184 0.000 0.980 60 V CB 2.739 34.656 31.823 0.157 0.000 1.033 60 V HN 0.741 nan 8.190 nan 0.000 0.429 61 K N 2.000 122.532 120.400 0.220 0.000 2.413 61 K HA 0.467 5.093 4.320 0.511 0.000 0.257 61 K C -1.019 175.712 176.600 0.218 0.000 0.946 61 K CA -0.699 55.624 56.287 0.059 0.000 0.823 61 K CB 0.878 33.286 32.500 -0.152 0.000 1.109 61 K HN 0.829 nan 8.250 nan 0.000 0.427 62 H N 4.930 124.078 119.070 0.130 0.000 3.015 62 H HA 0.086 4.950 4.556 0.513 0.000 0.268 62 H C 0.789 176.042 175.328 -0.125 0.000 1.113 62 H CA 0.406 56.435 56.048 -0.031 0.000 1.479 62 H CB 0.502 30.378 29.762 0.190 0.000 1.493 62 H HN 0.712 nan 8.280 nan 0.000 0.486 63 M N 2.781 122.175 119.600 -0.342 0.000 2.346 63 M HA -0.147 4.639 4.480 0.511 0.000 0.263 63 M C 1.644 177.733 176.300 -0.352 0.000 1.064 63 M CA 1.318 56.439 55.300 -0.297 0.000 1.083 63 M CB 0.194 32.649 32.600 -0.243 0.000 1.399 63 M HN 0.632 nan 8.290 nan 0.000 0.435 64 E N -0.979 118.852 120.200 -0.615 0.000 2.170 64 E HA -0.048 4.608 4.350 0.511 0.000 0.191 64 E C 1.831 178.309 176.600 -0.205 0.000 0.981 64 E CA 1.765 57.927 56.400 -0.398 0.000 0.830 64 E CB -0.797 28.646 29.700 -0.428 0.000 0.775 64 E HN 0.572 nan 8.360 nan 0.000 0.470 65 T N -2.906 111.561 114.554 -0.145 0.000 3.014 65 T HA 0.370 5.027 4.350 0.511 0.000 0.250 65 T C 1.547 176.257 174.700 0.016 0.000 1.060 65 T CA 0.452 62.578 62.100 0.043 0.000 1.040 65 T CB 0.327 69.348 68.868 0.254 0.000 0.971 65 T HN 0.300 nan 8.240 nan 0.000 0.497 66 G N 1.989 110.767 108.800 -0.037 0.000 2.160 66 G HA2 -0.233 4.033 3.960 0.511 0.000 0.251 66 G HA3 -0.233 4.033 3.960 0.511 0.000 0.251 66 G C -0.118 174.720 174.900 -0.103 0.000 1.008 66 G CA -0.076 44.983 45.100 -0.068 0.000 0.724 66 G HN 0.586 nan 8.290 nan 0.000 0.514 67 N N -0.047 118.609 118.700 -0.074 0.000 2.476 67 N HA 0.512 5.558 4.740 0.511 0.000 0.276 67 N C -0.352 174.896 175.510 -0.438 0.000 1.204 67 N CA -0.251 52.684 53.050 -0.191 0.000 0.974 67 N CB 0.657 39.040 38.487 -0.173 0.000 1.204 67 N HN 0.322 nan 8.380 nan 0.000 0.543 68 H N 0.291 119.165 119.070 -0.327 0.000 2.572 68 H HA 0.423 5.285 4.556 0.509 0.000 0.359 68 H C -0.776 174.318 175.328 -0.391 0.000 1.134 68 H CA -0.129 55.781 56.048 -0.230 0.000 1.187 68 H CB 1.315 30.977 29.762 -0.165 0.000 1.597 68 H HN 0.500 nan 8.280 nan 0.000 0.524 69 Y N -0.566 119.910 120.300 0.294 0.000 2.715 69 Y HA 0.514 5.366 4.550 0.504 0.000 0.331 69 Y C -0.387 175.649 175.900 0.227 0.000 1.197 69 Y CA -1.108 57.161 58.100 0.281 0.000 1.079 69 Y CB 1.422 40.037 38.460 0.259 0.000 1.298 69 Y HN 0.678 nan 8.280 nan 0.000 0.477 70 A N 1.947 125.002 122.820 0.391 0.000 2.273 70 A HA 0.659 5.286 4.320 0.511 0.000 0.315 70 A C -0.930 176.747 177.584 0.155 0.000 1.256 70 A CA -0.618 51.565 52.037 0.243 0.000 0.851 70 A CB 0.420 19.556 19.000 0.227 0.000 1.172 70 A HN 0.744 nan 8.150 nan 0.000 0.508 71 M N 3.478 123.128 119.600 0.083 0.000 2.180 71 M HA 0.391 5.178 4.480 0.511 0.000 0.350 71 M C -0.391 175.930 176.300 0.036 0.000 1.125 71 M CA -0.383 54.930 55.300 0.023 0.000 1.031 71 M CB 0.782 33.354 32.600 -0.047 0.000 1.623 71 M HN 0.661 nan 8.290 nan 0.000 0.451 72 K N 5.810 126.227 120.400 0.028 0.000 2.227 72 K HA 0.502 5.129 4.320 0.511 0.000 0.280 72 K C -1.478 175.092 176.600 -0.050 0.000 1.041 72 K CA -0.359 55.928 56.287 -0.000 0.000 0.905 72 K CB 0.755 33.264 32.500 0.015 0.000 1.068 72 K HN 0.764 nan 8.250 nan 0.000 0.470 73 I N 6.251 126.767 120.570 -0.090 0.000 2.382 73 I HA 0.201 4.678 4.170 0.511 0.000 0.285 73 I C -0.771 175.201 176.117 -0.241 0.000 1.007 73 I CA -0.877 60.280 61.300 -0.238 0.000 1.142 73 I CB 1.128 39.055 38.000 -0.122 0.000 1.289 73 I HN 0.341 nan 8.210 nan 0.000 0.453 74 L N 5.248 126.259 121.223 -0.354 0.000 2.275 74 L HA 0.352 4.998 4.340 0.511 0.000 0.288 74 L C 0.103 176.768 176.870 -0.342 0.000 1.046 74 L CA -0.128 54.567 54.840 -0.242 0.000 0.805 74 L CB 1.221 43.110 42.059 -0.284 0.000 1.193 74 L HN 0.567 nan 8.230 nan 0.000 0.426 75 D N 3.150 123.434 120.400 -0.193 0.000 2.348 75 D HA 0.048 4.995 4.640 0.511 0.000 0.253 75 D C 0.955 177.080 176.300 -0.292 0.000 1.161 75 D CA -0.027 53.849 54.000 -0.206 0.000 0.876 75 D CB 1.431 42.182 40.800 -0.080 0.000 1.160 75 D HN 0.457 nan 8.370 nan 0.000 0.459 76 K N 2.560 122.742 120.400 -0.362 0.000 2.026 76 K HA -0.172 4.454 4.320 0.511 0.000 0.208 76 K C 1.980 178.488 176.600 -0.153 0.000 1.048 76 K CA 1.192 57.222 56.287 -0.428 0.000 0.929 76 K CB 0.112 32.355 32.500 -0.428 0.000 0.713 76 K HN 0.564 nan 8.250 nan 0.000 0.439 77 Q N 0.818 120.564 119.800 -0.089 0.000 2.135 77 Q HA -0.170 4.477 4.340 0.511 0.000 0.204 77 Q C 1.880 177.865 176.000 -0.025 0.000 0.981 77 Q CA 1.388 57.176 55.803 -0.026 0.000 0.856 77 Q CB -0.130 28.597 28.738 -0.018 0.000 0.902 77 Q HN 0.295 nan 8.270 nan 0.000 0.425 78 K N 0.187 120.561 120.400 -0.042 0.000 2.217 78 K HA -0.041 4.585 4.320 0.511 0.000 0.202 78 K C 2.060 178.601 176.600 -0.098 0.000 1.051 78 K CA 0.809 57.092 56.287 -0.007 0.000 0.952 78 K CB 0.149 32.691 32.500 0.071 0.000 0.736 78 K HN 0.008 nan 8.250 nan 0.000 0.453 79 V N 0.837 120.599 119.914 -0.253 0.000 2.379 79 V HA -0.192 4.235 4.120 0.511 0.000 0.245 79 V C 2.222 178.232 176.094 -0.139 0.000 1.044 79 V CA 1.271 63.301 62.300 -0.450 0.000 1.036 79 V CB -0.269 31.313 31.823 -0.401 0.000 0.664 79 V HN 0.038 nan 8.190 nan 0.000 0.453 80 V N -0.050 119.859 119.914 -0.009 0.000 2.237 80 V HA -0.288 4.138 4.120 0.511 0.000 0.245 80 V C 2.450 178.542 176.094 -0.004 0.000 1.046 80 V CA 2.142 64.451 62.300 0.015 0.000 1.007 80 V CB -0.773 31.079 31.823 0.049 0.000 0.638 80 V HN 0.484 nan 8.190 nan 0.000 0.445 81 K N -0.173 120.229 120.400 0.004 0.000 2.127 81 K HA -0.165 4.461 4.320 0.511 0.000 0.208 81 K C 1.723 178.343 176.600 0.034 0.000 1.047 81 K CA 1.452 57.751 56.287 0.020 0.000 0.927 81 K CB -0.296 32.223 32.500 0.032 0.000 0.716 81 K HN 0.399 nan 8.250 nan 0.000 0.450 82 L N 0.682 121.927 121.223 0.036 0.000 2.611 82 L HA 0.078 4.725 4.340 0.511 0.000 0.229 82 L C -0.246 176.665 176.870 0.067 0.000 1.137 82 L CA -0.035 54.855 54.840 0.084 0.000 0.901 82 L CB -0.216 41.950 42.059 0.178 0.000 1.098 82 L HN 0.132 nan 8.230 nan 0.000 0.456 83 K N 1.421 121.832 120.400 0.018 0.000 3.689 83 K HA -0.203 4.423 4.320 0.511 0.000 0.276 83 K C 0.146 176.752 176.600 0.009 0.000 0.932 83 K CA 0.156 56.443 56.287 0.000 0.000 0.758 83 K CB -0.727 31.778 32.500 0.008 0.000 1.500 83 K HN 0.316 nan 8.250 nan 0.000 0.448 84 Q N -0.360 119.431 119.800 -0.016 0.000 2.110 84 Q HA 0.215 4.862 4.340 0.511 0.000 0.232 84 Q C 1.303 177.317 176.000 0.023 0.000 0.810 84 Q CA -0.024 55.800 55.803 0.034 0.000 1.083 84 Q CB 0.372 29.109 28.738 -0.001 0.000 1.193 84 Q HN 0.485 nan 8.270 nan 0.000 0.471 85 I N 0.230 120.782 120.570 -0.030 0.000 2.142 85 I HA -0.294 4.183 4.170 0.511 0.000 0.240 85 I C 2.327 178.441 176.117 -0.006 0.000 1.078 85 I CA 1.375 62.636 61.300 -0.064 0.000 1.343 85 I CB 0.020 37.835 38.000 -0.309 0.000 1.046 85 I HN 0.153 nan 8.210 nan 0.000 0.405 86 E N 0.742 120.914 120.200 -0.046 0.000 2.038 86 E HA -0.259 4.398 4.350 0.511 0.000 0.195 86 E C 2.116 178.807 176.600 0.152 0.000 1.000 86 E CA 1.865 58.269 56.400 0.006 0.000 0.803 86 E CB -0.296 29.366 29.700 -0.063 0.000 0.750 86 E HN 0.541 nan 8.360 nan 0.000 0.448 87 H N -1.403 117.758 119.070 0.151 0.000 2.390 87 H HA -0.103 4.761 4.556 0.513 0.000 0.298 87 H C 1.966 177.409 175.328 0.191 0.000 1.106 87 H CA 1.436 57.607 56.048 0.204 0.000 1.297 87 H CB 0.056 29.979 29.762 0.269 0.000 1.375 87 H HN 0.177 nan 8.280 nan 0.000 0.509 88 T N 0.794 115.528 114.554 0.300 0.000 2.777 88 T HA -0.090 4.566 4.350 0.511 0.000 0.266 88 T C 2.152 177.049 174.700 0.329 0.000 1.040 88 T CA 0.742 63.007 62.100 0.276 0.000 1.141 88 T CB -0.138 68.871 68.868 0.236 0.000 0.868 88 T HN 0.215 nan 8.240 nan 0.000 0.444 89 L N 1.165 122.566 121.223 0.298 0.000 2.046 89 L HA -0.118 4.529 4.340 0.511 0.000 0.208 89 L C 2.576 179.577 176.870 0.218 0.000 1.077 89 L CA 1.002 55.998 54.840 0.260 0.000 0.747 89 L CB -0.678 41.477 42.059 0.160 0.000 0.896 89 L HN 0.220 nan 8.230 nan 0.000 0.432 90 N N 0.165 119.018 118.700 0.254 0.000 2.104 90 N HA -0.244 4.803 4.740 0.511 0.000 0.190 90 N C 1.714 177.407 175.510 0.306 0.000 1.024 90 N CA 1.451 54.682 53.050 0.302 0.000 0.853 90 N CB -0.226 38.464 38.487 0.338 0.000 1.008 90 N HN 0.424 nan 8.380 nan 0.000 0.424 91 E N 1.040 121.413 120.200 0.288 0.000 2.033 91 E HA -0.209 4.448 4.350 0.511 0.000 0.199 91 E C 1.900 178.624 176.600 0.208 0.000 1.011 91 E CA 1.267 57.834 56.400 0.279 0.000 0.815 91 E CB 0.050 29.904 29.700 0.257 0.000 0.755 91 E HN 0.049 nan 8.360 nan 0.000 0.451 92 K N 0.795 121.295 120.400 0.166 0.000 2.097 92 K HA -0.162 4.465 4.320 0.511 0.000 0.205 92 K C 2.312 178.901 176.600 -0.019 0.000 1.050 92 K CA 1.166 57.459 56.287 0.010 0.000 0.938 92 K CB -0.215 32.145 32.500 -0.232 0.000 0.718 92 K HN 0.089 nan 8.250 nan 0.000 0.442 93 R N 0.413 120.936 120.500 0.038 0.000 2.066 93 R HA -0.011 4.635 4.340 0.511 0.000 0.232 93 R C 2.430 178.871 176.300 0.235 0.000 1.131 93 R CA 1.275 57.398 56.100 0.039 0.000 0.955 93 R CB -0.180 30.098 30.300 -0.037 0.000 0.851 93 R HN 0.165 nan 8.270 nan 0.000 0.432 94 I N 0.712 121.506 120.570 0.374 0.000 2.315 94 I HA -0.269 4.208 4.170 0.511 0.000 0.248 94 I C 2.352 178.611 176.117 0.238 0.000 1.117 94 I CA 0.850 62.427 61.300 0.463 0.000 1.404 94 I CB -0.203 38.059 38.000 0.436 0.000 1.071 94 I HN 0.278 nan 8.210 nan 0.000 0.419 95 L N 0.817 122.084 121.223 0.074 0.000 2.046 95 L HA -0.232 4.415 4.340 0.511 0.000 0.208 95 L C 2.681 179.538 176.870 -0.021 0.000 1.077 95 L CA 1.768 56.555 54.840 -0.089 0.000 0.747 95 L CB -0.368 41.634 42.059 -0.094 0.000 0.896 95 L HN 0.428 nan 8.230 nan 0.000 0.432 96 Q N -0.914 118.892 119.800 0.011 0.000 2.369 96 Q HA -0.025 4.621 4.340 0.511 0.000 0.206 96 Q C 1.732 177.767 176.000 0.058 0.000 0.963 96 Q CA 1.288 57.091 55.803 -0.001 0.000 0.894 96 Q CB -0.307 28.403 28.738 -0.047 0.000 0.965 96 Q HN 0.338 nan 8.270 nan 0.000 0.475 97 A N 1.056 123.968 122.820 0.153 0.000 1.984 97 A HA 0.252 4.879 4.320 0.511 0.000 0.214 97 A C 1.130 178.969 177.584 0.425 0.000 1.173 97 A CA 0.441 52.620 52.037 0.238 0.000 0.673 97 A CB -0.366 18.746 19.000 0.186 0.000 0.830 97 A HN 0.345 nan 8.150 nan 0.000 0.453 98 V N -1.348 118.797 119.914 0.386 0.000 3.264 98 V HA 0.444 4.870 4.120 0.511 0.000 0.304 98 V C -0.150 176.105 176.094 0.267 0.000 1.086 98 V CA -0.586 61.929 62.300 0.357 0.000 1.090 98 V CB 1.109 33.087 31.823 0.258 0.000 1.112 98 V HN 0.461 nan 8.190 nan 0.000 0.472 99 N N 0.962 119.858 118.700 0.326 0.000 2.905 99 N HA 0.348 5.395 4.740 0.511 0.000 0.255 99 N C -2.298 173.278 175.510 0.109 0.000 1.199 99 N CA -0.243 52.915 53.050 0.180 0.000 0.911 99 N CB 1.676 40.260 38.487 0.163 0.000 1.550 99 N HN 0.741 nan 8.380 nan 0.000 0.599 100 F N 4.280 124.097 119.950 -0.221 0.000 2.654 100 F HA 0.558 5.382 4.527 0.495 0.000 0.308 100 F C -1.748 173.863 175.800 -0.314 0.000 1.108 100 F CA -1.571 56.196 58.000 -0.389 0.000 0.957 100 F CB 1.706 40.304 39.000 -0.671 0.000 1.309 100 F HN 0.204 nan 8.300 nan 0.000 0.446 101 P HA -0.081 nan 4.420 nan 0.000 0.225 101 P C 0.388 177.338 177.300 -0.583 0.000 1.148 101 P CA 1.397 63.939 63.100 -0.930 0.000 0.779 101 P CB 0.032 30.868 31.700 -1.440 0.000 0.780 102 F N -0.633 119.251 119.950 -0.110 0.000 2.668 102 F HA 0.353 4.920 4.527 0.068 0.000 0.301 102 F C 0.907 176.802 175.800 0.157 0.000 1.106 102 F CA -0.813 57.229 58.000 0.070 0.000 1.289 102 F CB -0.327 38.754 39.000 0.136 0.000 1.006 102 F HN -0.243 nan 8.300 nan 0.000 0.535 103 L N 0.838 122.221 121.223 0.266 0.000 2.354 103 L HA 0.608 5.254 4.340 0.511 0.000 0.269 103 L C -0.174 176.783 176.870 0.144 0.000 1.005 103 L CA -1.538 53.449 54.840 0.245 0.000 0.819 103 L CB 2.258 44.456 42.059 0.231 0.000 1.311 103 L HN -0.206 nan 8.230 nan 0.000 0.423 104 V N -0.407 119.590 119.914 0.139 0.000 2.686 104 V HA 0.250 4.676 4.120 0.511 0.000 0.295 104 V C 0.169 176.288 176.094 0.041 0.000 1.055 104 V CA -0.850 61.507 62.300 0.096 0.000 1.050 104 V CB 0.171 32.065 31.823 0.118 0.000 0.984 104 V HN 0.662 nan 8.190 nan 0.000 0.482 105 K N 3.299 123.722 120.400 0.040 0.000 2.339 105 K HA 0.402 5.029 4.320 0.511 0.000 0.286 105 K C -0.592 176.001 176.600 -0.012 0.000 1.050 105 K CA -0.568 55.723 56.287 0.007 0.000 0.956 105 K CB 1.194 33.700 32.500 0.011 0.000 0.990 105 K HN 0.637 nan 8.250 nan 0.000 0.475 106 L N 3.927 125.119 121.223 -0.051 0.000 2.278 106 L HA 0.069 4.716 4.340 0.511 0.000 0.287 106 L C 0.851 177.615 176.870 -0.177 0.000 1.072 106 L CA 0.607 55.403 54.840 -0.074 0.000 0.819 106 L CB 0.653 42.674 42.059 -0.063 0.000 1.176 106 L HN 0.603 nan 8.230 nan 0.000 0.435 107 E N 4.331 124.351 120.200 -0.300 0.000 2.166 107 E HA 0.163 4.819 4.350 0.511 0.000 0.192 107 E C -0.520 175.442 176.600 -1.062 0.000 0.967 107 E CA 0.844 56.795 56.400 -0.750 0.000 0.840 107 E CB 0.297 29.358 29.700 -1.066 0.000 0.795 107 E HN 0.534 nan 8.360 nan 0.000 0.470 108 F N -0.858 119.047 119.950 -0.075 0.000 2.745 108 F HA 0.382 5.218 4.527 0.517 0.000 0.316 108 F C -0.483 175.359 175.800 0.070 0.000 1.155 108 F CA -1.103 56.912 58.000 0.025 0.000 0.937 108 F CB 1.565 40.635 39.000 0.116 0.000 1.361 108 F HN -0.300 nan 8.300 nan 0.000 0.472 109 S N 0.488 116.434 115.700 0.410 0.000 2.543 109 S HA 0.888 5.665 4.470 0.511 0.000 0.274 109 S C -1.488 173.377 174.600 0.441 0.000 1.149 109 S CA -0.856 57.492 58.200 0.247 0.000 0.866 109 S CB 2.162 65.365 63.200 0.005 0.000 1.111 109 S HN 1.079 nan 8.310 nan 0.000 0.457 110 F N -1.250 118.906 119.950 0.344 0.000 3.122 110 F HA 0.888 5.721 4.527 0.510 0.000 0.325 110 F C -1.580 174.486 175.800 0.444 0.000 1.162 110 F CA -1.165 57.013 58.000 0.296 0.000 0.876 110 F CB 0.681 39.761 39.000 0.135 0.000 1.429 110 F HN 0.917 nan 8.300 nan 0.000 0.484 111 K N -0.536 120.164 120.400 0.500 0.000 2.579 111 K HA 0.695 5.321 4.320 0.511 0.000 0.284 111 K C -2.331 174.481 176.600 0.353 0.000 0.990 111 K CA -0.906 55.573 56.287 0.320 0.000 0.880 111 K CB 2.809 35.364 32.500 0.093 0.000 1.488 111 K HN 0.742 nan 8.250 nan 0.000 0.425 112 D N -0.927 119.627 120.400 0.256 0.000 2.801 112 D HA 0.192 5.138 4.640 0.511 0.000 0.277 112 D C 0.103 176.462 176.300 0.098 0.000 1.125 112 D CA -0.808 53.321 54.000 0.216 0.000 1.102 112 D CB 0.195 41.161 40.800 0.278 0.000 1.400 112 D HN 0.621 nan 8.370 nan 0.000 0.601 113 N N -0.864 117.886 118.700 0.083 0.000 2.149 113 N HA -0.132 4.914 4.740 0.511 0.000 0.188 113 N C 1.154 176.666 175.510 0.003 0.000 1.019 113 N CA 1.308 54.384 53.050 0.043 0.000 0.857 113 N CB -0.025 38.488 38.487 0.043 0.000 0.997 113 N HN 0.212 nan 8.380 nan 0.000 0.426 114 S N -0.433 115.266 115.700 -0.002 0.000 2.475 114 S HA 0.156 4.932 4.470 0.511 0.000 0.224 114 S C 0.290 174.786 174.600 -0.173 0.000 1.042 114 S CA 0.069 58.233 58.200 -0.060 0.000 0.935 114 S CB 0.299 63.485 63.200 -0.023 0.000 0.801 114 S HN 0.300 nan 8.310 nan 0.000 0.509 115 N N 0.073 118.628 118.700 -0.242 0.000 2.902 115 N HA 0.494 5.540 4.740 0.511 0.000 0.268 115 N C -1.566 173.530 175.510 -0.691 0.000 1.450 115 N CA -0.577 52.163 53.050 -0.515 0.000 0.819 115 N CB 1.002 39.084 38.487 -0.675 0.000 1.540 115 N HN 0.009 nan 8.380 nan 0.000 0.545 116 L N 0.569 121.228 121.223 -0.940 0.000 2.346 116 L HA 0.567 5.213 4.340 0.511 0.000 0.274 116 L C -1.298 174.983 176.870 -0.981 0.000 1.007 116 L CA -0.732 53.502 54.840 -1.011 0.000 0.818 116 L CB 1.016 42.294 42.059 -1.302 0.000 1.284 116 L HN 0.466 nan 8.230 nan 0.000 0.424 117 Y N 1.873 121.895 120.300 -0.462 0.000 2.512 117 Y HA 0.657 5.512 4.550 0.509 0.000 0.348 117 Y C -0.280 175.465 175.900 -0.258 0.000 0.990 117 Y CA -0.751 57.044 58.100 -0.509 0.000 1.033 117 Y CB 2.397 40.114 38.460 -1.239 0.000 1.259 117 Y HN 0.393 nan 8.280 nan 0.000 0.461 118 M N 3.193 122.798 119.600 0.008 0.000 2.124 118 M HA 0.381 5.168 4.480 0.511 0.000 0.280 118 M C -1.680 174.644 176.300 0.039 0.000 0.954 118 M CA -0.605 54.732 55.300 0.062 0.000 0.958 118 M CB 1.802 34.463 32.600 0.103 0.000 1.611 118 M HN 0.318 nan 8.290 nan 0.000 0.449 119 V N 5.002 124.955 119.914 0.064 0.000 2.334 119 V HA 0.397 4.823 4.120 0.511 0.000 0.267 119 V C 0.129 176.243 176.094 0.034 0.000 1.040 119 V CA -0.066 62.261 62.300 0.046 0.000 0.866 119 V CB 0.722 32.598 31.823 0.088 0.000 1.019 119 V HN 0.889 nan 8.190 nan 0.000 0.468 120 M N 2.568 122.227 119.600 0.099 0.000 2.705 120 M HA 0.471 5.258 4.480 0.511 0.000 0.272 120 M C 0.322 176.791 176.300 0.281 0.000 1.172 120 M CA -0.524 54.849 55.300 0.122 0.000 0.901 120 M CB 1.069 33.738 32.600 0.115 0.000 1.516 120 M HN 0.571 nan 8.290 nan 0.000 0.530 121 E N 0.504 120.856 120.200 0.252 0.000 2.259 121 E HA 0.042 4.699 4.350 0.511 0.000 0.281 121 E C -1.550 175.206 176.600 0.260 0.000 1.037 121 E CA -0.368 56.220 56.400 0.313 0.000 0.854 121 E CB 0.636 30.455 29.700 0.198 0.000 1.051 121 E HN 0.459 nan 8.360 nan 0.000 0.409 122 Y N 5.167 125.570 120.300 0.172 0.000 2.587 122 Y HA 0.150 5.016 4.550 0.528 0.000 0.344 122 Y C -0.926 175.036 175.900 0.102 0.000 1.061 122 Y CA -0.294 57.879 58.100 0.122 0.000 1.370 122 Y CB 0.352 38.877 38.460 0.108 0.000 1.163 122 Y HN 0.248 nan 8.280 nan 0.000 0.527 123 V N 10.395 130.091 119.914 -0.362 0.000 2.353 123 V HA 0.247 4.673 4.120 0.511 0.000 0.264 123 V C -1.154 174.663 176.094 -0.462 0.000 1.049 123 V CA -0.255 61.882 62.300 -0.272 0.000 0.896 123 V CB 0.294 32.089 31.823 -0.047 0.000 1.025 123 V HN 0.818 nan 8.190 nan 0.000 0.475 124 P HA -0.084 nan 4.420 nan 0.000 0.218 124 P C 1.628 178.810 177.300 -0.196 0.000 1.149 124 P CA 1.604 64.443 63.100 -0.434 0.000 0.817 124 P CB 0.044 31.305 31.700 -0.733 0.000 0.785 125 G N -1.338 107.359 108.800 -0.171 0.000 2.498 125 G HA2 0.315 4.581 3.960 0.511 0.000 0.219 125 G HA3 0.315 4.581 3.960 0.511 0.000 0.219 125 G C 1.012 175.898 174.900 -0.023 0.000 1.119 125 G CA 1.089 46.158 45.100 -0.052 0.000 0.766 125 G HN 0.909 nan 8.290 nan 0.000 0.552 126 G N -0.721 107.883 108.800 -0.328 0.000 2.757 126 G HA2 -0.130 4.137 3.960 0.511 0.000 0.638 126 G HA3 -0.130 4.137 3.960 0.511 0.000 0.638 126 G C -0.451 174.363 174.900 -0.142 0.000 1.344 126 G CA -0.350 44.327 45.100 -0.705 0.000 0.855 126 G HN 0.480 nan 8.290 nan 0.000 0.537 127 E N -0.388 119.758 120.200 -0.089 0.000 2.373 127 E HA 0.390 5.046 4.350 0.511 0.000 0.263 127 E C 1.680 178.397 176.600 0.195 0.000 1.073 127 E CA -0.157 56.310 56.400 0.111 0.000 0.894 127 E CB 1.076 30.881 29.700 0.175 0.000 1.008 127 E HN 0.562 nan 8.360 nan 0.000 0.420 128 M N 2.654 122.369 119.600 0.192 0.000 2.117 128 M HA -0.148 4.639 4.480 0.511 0.000 0.262 128 M C 1.816 178.245 176.300 0.214 0.000 1.065 128 M CA 1.478 56.896 55.300 0.196 0.000 1.114 128 M CB -0.091 32.533 32.600 0.041 0.000 1.361 128 M HN 0.720 nan 8.290 nan 0.000 0.408 129 F N 0.931 120.901 119.950 0.033 0.000 2.063 129 F HA -0.323 4.507 4.527 0.505 0.000 0.298 129 F C 2.205 177.987 175.800 -0.030 0.000 1.105 129 F CA 2.450 60.451 58.000 0.000 0.000 1.215 129 F CB -0.768 38.241 39.000 0.014 0.000 0.972 129 F HN 0.182 nan 8.300 nan 0.000 0.483 130 S N -0.468 115.259 115.700 0.045 0.000 2.359 130 S HA -0.234 4.543 4.470 0.511 0.000 0.224 130 S C 1.874 176.311 174.600 -0.271 0.000 1.035 130 S CA 1.430 59.531 58.200 -0.166 0.000 1.018 130 S CB -0.678 62.413 63.200 -0.183 0.000 0.876 130 S HN 0.563 nan 8.310 nan 0.000 0.448 131 H N 0.233 119.273 119.070 -0.050 0.000 2.357 131 H HA 0.044 4.906 4.556 0.509 0.000 0.301 131 H C 2.250 177.527 175.328 -0.086 0.000 1.082 131 H CA 1.230 57.243 56.048 -0.059 0.000 1.342 131 H CB -0.612 29.105 29.762 -0.075 0.000 1.389 131 H HN 0.254 nan 8.280 nan 0.000 0.511 132 L N 1.082 122.281 121.223 -0.040 0.000 2.093 132 L HA -0.105 4.542 4.340 0.511 0.000 0.208 132 L C 2.489 179.139 176.870 -0.366 0.000 1.085 132 L CA 1.225 55.817 54.840 -0.413 0.000 0.755 132 L CB -0.189 41.489 42.059 -0.634 0.000 0.904 132 L HN -0.060 nan 8.230 nan 0.000 0.435 133 R N -0.120 120.139 120.500 -0.402 0.000 2.061 133 R HA -0.145 4.501 4.340 0.511 0.000 0.230 133 R C 2.405 178.564 176.300 -0.235 0.000 1.140 133 R CA 1.799 57.659 56.100 -0.401 0.000 0.940 133 R CB -0.858 29.079 30.300 -0.604 0.000 0.839 133 R HN 0.441 nan 8.270 nan 0.000 0.429 134 R N 0.734 121.123 120.500 -0.185 0.000 2.083 134 R HA -0.090 4.556 4.340 0.511 0.000 0.237 134 R C 2.264 178.527 176.300 -0.062 0.000 1.137 134 R CA 1.731 57.772 56.100 -0.099 0.000 0.951 134 R CB -0.376 29.885 30.300 -0.066 0.000 0.851 134 R HN 0.176 nan 8.270 nan 0.000 0.434 135 I N -0.299 120.244 120.570 -0.044 0.000 2.676 135 I HA -0.033 4.444 4.170 0.511 0.000 0.259 135 I C 1.811 177.904 176.117 -0.039 0.000 1.194 135 I CA 1.048 62.347 61.300 -0.001 0.000 1.473 135 I CB -0.021 38.037 38.000 0.096 0.000 1.096 135 I HN 0.709 nan 8.210 nan 0.000 0.443 136 G N 1.638 110.372 108.800 -0.111 0.000 4.165 136 G HA2 -0.277 3.990 3.960 0.511 0.000 0.211 136 G HA3 -0.277 3.990 3.960 0.511 0.000 0.211 136 G C 0.512 175.320 174.900 -0.154 0.000 1.469 136 G CA 0.156 45.190 45.100 -0.110 0.000 0.964 136 G HN 0.512 nan 8.290 nan 0.000 0.613 137 R N -1.022 119.397 120.500 -0.136 0.000 2.716 137 R HA 0.724 5.371 4.340 0.511 0.000 0.271 137 R C -1.589 174.711 176.300 0.000 0.000 1.028 137 R CA -0.978 55.029 56.100 -0.156 0.000 0.883 137 R CB 0.658 30.942 30.300 -0.027 0.000 1.250 137 R HN 0.318 nan 8.270 nan 0.000 0.465 138 F N 0.723 120.656 119.950 -0.029 0.000 2.507 138 F HA 0.483 5.315 4.527 0.508 0.000 0.327 138 F C 0.576 176.393 175.800 0.028 0.000 1.068 138 F CA -1.256 56.715 58.000 -0.050 0.000 0.965 138 F CB 2.164 41.060 39.000 -0.173 0.000 1.192 138 F HN 0.728 nan 8.300 nan 0.000 0.476 139 S N 0.514 116.367 115.700 0.255 0.000 2.592 139 S HA 0.182 4.958 4.470 0.511 0.000 0.271 139 S C 0.926 175.627 174.600 0.167 0.000 1.326 139 S CA -0.623 57.676 58.200 0.164 0.000 1.024 139 S CB 0.960 64.218 63.200 0.097 0.000 0.921 139 S HN 0.676 nan 8.310 nan 0.000 0.527 140 E N 1.568 121.855 120.200 0.145 0.000 2.065 140 E HA -0.173 4.483 4.350 0.511 0.000 0.201 140 E C -0.806 175.843 176.600 0.081 0.000 1.016 140 E CA 1.738 58.257 56.400 0.198 0.000 0.818 140 E CB -1.615 28.222 29.700 0.228 0.000 0.749 140 E HN 0.577 nan 8.360 nan 0.000 0.453 141 P HA -0.181 nan 4.420 nan 0.000 0.216 141 P C 1.153 178.400 177.300 -0.090 0.000 1.150 141 P CA 1.349 64.371 63.100 -0.130 0.000 0.837 141 P CB -0.083 31.538 31.700 -0.132 0.000 0.786 142 H N -0.934 118.036 119.070 -0.166 0.000 2.363 142 H HA -0.017 4.841 4.556 0.503 0.000 0.301 142 H C 1.852 177.034 175.328 -0.244 0.000 1.074 142 H CA 0.994 56.862 56.048 -0.300 0.000 1.354 142 H CB -0.044 29.517 29.762 -0.335 0.000 1.397 142 H HN -0.015 nan 8.280 nan 0.000 0.516 143 A N 1.393 124.298 122.820 0.141 0.000 1.877 143 A HA -0.187 4.440 4.320 0.511 0.000 0.216 143 A C 2.375 180.110 177.584 0.252 0.000 1.186 143 A CA 1.465 53.673 52.037 0.286 0.000 0.620 143 A CB -0.687 18.523 19.000 0.351 0.000 0.822 143 A HN 0.479 nan 8.150 nan 0.000 0.443 144 R N -1.555 118.997 120.500 0.085 0.000 2.127 144 R HA -0.194 4.453 4.340 0.511 0.000 0.238 144 R C 1.902 178.183 176.300 -0.031 0.000 1.134 144 R CA 1.880 57.855 56.100 -0.209 0.000 0.975 144 R CB -0.474 29.299 30.300 -0.878 0.000 0.865 144 R HN 0.498 nan 8.270 nan 0.000 0.447 145 F N 0.620 120.426 119.950 -0.240 0.000 2.095 145 F HA -0.226 4.629 4.527 0.546 0.000 0.298 145 F C 1.366 177.056 175.800 -0.183 0.000 1.104 145 F CA 1.435 59.247 58.000 -0.313 0.000 1.232 145 F CB -0.522 38.158 39.000 -0.532 0.000 0.987 145 F HN -0.007 nan 8.300 nan 0.000 0.475 146 Y N 0.248 120.465 120.300 -0.138 0.000 2.314 146 Y HA 0.098 4.946 4.550 0.497 0.000 0.293 146 Y C 2.583 178.430 175.900 -0.087 0.000 1.129 146 Y CA 0.463 58.433 58.100 -0.217 0.000 1.201 146 Y CB -1.600 36.848 38.460 -0.019 0.000 0.999 146 Y HN 0.157 nan 8.280 nan 0.000 0.541 147 A N 0.464 123.447 122.820 0.272 0.000 1.845 147 A HA -0.137 4.489 4.320 0.511 0.000 0.215 147 A C 2.557 180.360 177.584 0.365 0.000 1.195 147 A CA 2.167 54.442 52.037 0.397 0.000 0.616 147 A CB -1.375 18.031 19.000 0.677 0.000 0.832 147 A HN 0.364 nan 8.150 nan 0.000 0.443 148 A N -0.654 122.381 122.820 0.360 0.000 1.971 148 A HA -0.326 4.301 4.320 0.511 0.000 0.222 148 A C 2.102 179.817 177.584 0.217 0.000 1.182 148 A CA 2.103 54.294 52.037 0.256 0.000 0.649 148 A CB -0.737 18.147 19.000 -0.194 0.000 0.818 148 A HN 0.722 nan 8.150 nan 0.000 0.458 149 Q N -1.214 118.526 119.800 -0.100 0.000 2.172 149 Q HA -0.040 4.607 4.340 0.511 0.000 0.200 149 Q C 1.770 177.693 176.000 -0.129 0.000 0.964 149 Q CA 0.959 56.533 55.803 -0.381 0.000 0.855 149 Q CB -0.138 28.097 28.738 -0.838 0.000 0.918 149 Q HN 0.625 nan 8.270 nan 0.000 0.444 150 I N -0.165 120.348 120.570 -0.095 0.000 2.716 150 I HA -0.123 4.353 4.170 0.511 0.000 0.259 150 I C 2.179 178.155 176.117 -0.236 0.000 1.172 150 I CA 0.630 61.766 61.300 -0.273 0.000 1.478 150 I CB -0.811 36.949 38.000 -0.400 0.000 1.104 150 I HN 0.015 nan 8.210 nan 0.000 0.439 151 V N 1.292 121.272 119.914 0.110 0.000 2.261 151 V HA -0.258 4.169 4.120 0.511 0.000 0.246 151 V C 2.610 178.868 176.094 0.274 0.000 1.047 151 V CA 1.669 64.150 62.300 0.301 0.000 1.015 151 V CB -0.422 31.561 31.823 0.266 0.000 0.642 151 V HN 0.291 nan 8.190 nan 0.000 0.446 152 L N -0.450 120.959 121.223 0.309 0.000 2.046 152 L HA -0.176 4.470 4.340 0.511 0.000 0.208 152 L C 2.601 179.676 176.870 0.343 0.000 1.077 152 L CA 2.067 57.137 54.840 0.384 0.000 0.747 152 L CB -1.305 41.154 42.059 0.668 0.000 0.896 152 L HN 0.378 nan 8.230 nan 0.000 0.432 153 T N -0.087 114.710 114.554 0.406 0.000 2.759 153 T HA -0.160 4.496 4.350 0.511 0.000 0.269 153 T C 1.690 176.459 174.700 0.115 0.000 1.042 153 T CA 1.278 63.515 62.100 0.229 0.000 1.140 153 T CB -0.238 68.816 68.868 0.311 0.000 0.864 153 T HN 0.071 nan 8.240 nan 0.000 0.455 154 F N 1.367 121.234 119.950 -0.138 0.000 2.206 154 F HA 0.137 4.981 4.527 0.529 0.000 0.298 154 F C 2.470 178.042 175.800 -0.380 0.000 1.090 154 F CA 0.052 57.748 58.000 -0.507 0.000 1.323 154 F CB -0.874 37.607 39.000 -0.865 0.000 1.028 154 F HN 0.246 nan 8.300 nan 0.000 0.492 155 E N -0.886 119.425 120.200 0.186 0.000 2.153 155 E HA -0.277 4.380 4.350 0.511 0.000 0.194 155 E C 2.118 178.752 176.600 0.057 0.000 0.988 155 E CA 1.135 57.639 56.400 0.173 0.000 0.811 155 E CB -0.255 29.538 29.700 0.156 0.000 0.746 155 E HN 0.472 nan 8.360 nan 0.000 0.466 156 Y N 0.839 121.024 120.300 -0.192 0.000 2.153 156 Y HA -0.097 4.773 4.550 0.533 0.000 0.289 156 Y C 1.998 177.744 175.900 -0.257 0.000 1.119 156 Y CA 1.275 59.179 58.100 -0.327 0.000 1.116 156 Y CB -0.520 37.427 38.460 -0.855 0.000 1.004 156 Y HN -0.065 nan 8.280 nan 0.000 0.501 157 L N -0.124 120.935 121.223 -0.272 0.000 1.978 157 L HA -0.368 4.279 4.340 0.511 0.000 0.218 157 L C 2.604 179.360 176.870 -0.190 0.000 1.075 157 L CA 1.995 56.672 54.840 -0.271 0.000 0.767 157 L CB -1.085 40.946 42.059 -0.046 0.000 0.890 157 L HN 0.369 nan 8.230 nan 0.000 0.434 158 H N -0.477 118.487 119.070 -0.176 0.000 2.422 158 H HA -0.139 4.730 4.556 0.520 0.000 0.298 158 H C 2.586 177.809 175.328 -0.174 0.000 1.098 158 H CA 1.466 57.426 56.048 -0.148 0.000 1.315 158 H CB -0.664 29.083 29.762 -0.026 0.000 1.382 158 H HN 0.443 nan 8.280 nan 0.000 0.523 159 S N 0.259 115.913 115.700 -0.078 0.000 2.442 159 S HA -0.095 4.682 4.470 0.511 0.000 0.236 159 S C 1.542 175.997 174.600 -0.242 0.000 1.007 159 S CA 0.784 58.898 58.200 -0.143 0.000 0.965 159 S CB -0.240 62.863 63.200 -0.161 0.000 0.773 159 S HN 0.122 nan 8.310 nan 0.000 0.504 160 L N 2.037 123.028 121.223 -0.386 0.000 2.685 160 L HA 0.345 4.991 4.340 0.511 0.000 0.233 160 L C 0.073 176.719 176.870 -0.374 0.000 1.173 160 L CA 0.208 54.753 54.840 -0.491 0.000 0.961 160 L CB -0.979 40.495 42.059 -0.975 0.000 1.217 160 L HN 0.219 nan 8.230 nan 0.000 0.478 161 D N -0.935 119.319 120.400 -0.244 0.000 2.870 161 D HA -0.197 4.749 4.640 0.511 0.000 0.228 161 D C 0.009 176.189 176.300 -0.201 0.000 1.147 161 D CA 0.498 54.379 54.000 -0.197 0.000 0.757 161 D CB -0.761 39.931 40.800 -0.180 0.000 1.091 161 D HN 0.093 nan 8.370 nan 0.000 0.429 162 L N 0.362 121.473 121.223 -0.187 0.000 2.344 162 L HA 0.590 5.236 4.340 0.511 0.000 0.272 162 L C 0.577 177.423 176.870 -0.039 0.000 1.035 162 L CA -0.680 54.091 54.840 -0.114 0.000 0.807 162 L CB 1.585 43.566 42.059 -0.129 0.000 1.237 162 L HN -0.005 nan 8.230 nan 0.000 0.442 163 I N 1.639 122.195 120.570 -0.024 0.000 2.498 163 I HA 0.155 4.631 4.170 0.511 0.000 0.290 163 I C -0.144 175.994 176.117 0.035 0.000 1.032 163 I CA -0.652 60.620 61.300 -0.045 0.000 1.073 163 I CB 2.079 40.025 38.000 -0.091 0.000 1.251 163 I HN 0.563 nan 8.210 nan 0.000 0.426 164 Y N 6.126 126.343 120.300 -0.137 0.000 2.206 164 Y HA 0.034 4.912 4.550 0.547 0.000 0.292 164 Y C 1.557 177.395 175.900 -0.104 0.000 1.123 164 Y CA 1.150 59.145 58.100 -0.175 0.000 1.142 164 Y CB 0.153 38.506 38.460 -0.178 0.000 1.006 164 Y HN 0.553 nan 8.280 nan 0.000 0.518 165 R N -0.101 120.231 120.500 -0.279 0.000 4.000 165 R HA -0.236 4.410 4.340 0.511 0.000 0.362 165 R C -0.594 175.515 176.300 -0.319 0.000 1.183 165 R CA 1.132 57.077 56.100 -0.258 0.000 1.011 165 R CB -1.942 28.281 30.300 -0.129 0.000 1.501 165 R HN 0.385 nan 8.270 nan 0.000 0.553 166 D N 0.008 120.015 120.400 -0.654 0.000 3.118 166 D HA 0.128 5.074 4.640 0.511 0.000 0.352 166 D C -1.058 175.108 176.300 -0.224 0.000 1.498 166 D CA -0.406 53.366 54.000 -0.380 0.000 0.759 166 D CB 0.330 40.944 40.800 -0.309 0.000 1.251 166 D HN 0.024 nan 8.370 nan 0.000 0.504 167 L N 2.311 123.533 121.223 -0.002 0.000 2.418 167 L HA 0.339 4.986 4.340 0.511 0.000 0.274 167 L C -0.072 176.540 176.870 -0.429 0.000 1.135 167 L CA 0.759 55.671 54.840 0.120 0.000 0.870 167 L CB -0.094 42.175 42.059 0.350 0.000 1.154 167 L HN 0.177 nan 8.230 nan 0.000 0.462 168 K N 3.008 123.185 120.400 -0.371 0.000 2.625 168 K HA 0.415 5.041 4.320 0.511 0.000 0.284 168 K C -2.835 173.685 176.600 -0.132 0.000 0.984 168 K CA -1.486 54.448 56.287 -0.588 0.000 0.865 168 K CB 0.778 32.931 32.500 -0.578 0.000 1.468 168 K HN 0.021 nan 8.250 nan 0.000 0.407 169 P HA -0.178 nan 4.420 nan 0.000 0.217 169 P C 0.280 177.659 177.300 0.133 0.000 1.148 169 P CA 1.432 64.612 63.100 0.134 0.000 0.828 169 P CB 0.177 32.039 31.700 0.270 0.000 0.783 170 E N -1.227 118.993 120.200 0.033 0.000 2.204 170 E HA -0.108 4.548 4.350 0.511 0.000 0.194 170 E C 1.269 177.873 176.600 0.006 0.000 0.989 170 E CA 0.854 57.216 56.400 -0.064 0.000 0.824 170 E CB -0.627 28.929 29.700 -0.240 0.000 0.756 170 E HN 0.257 nan 8.360 nan 0.000 0.477 171 N N -0.341 118.371 118.700 0.020 0.000 2.280 171 N HA 0.104 5.151 4.740 0.511 0.000 0.192 171 N C -0.542 175.025 175.510 0.095 0.000 1.109 171 N CA 0.204 53.297 53.050 0.072 0.000 0.855 171 N CB 0.508 39.059 38.487 0.106 0.000 0.974 171 N HN 0.116 nan 8.380 nan 0.000 0.482 172 L N 1.255 122.519 121.223 0.068 0.000 2.296 172 L HA 0.476 5.123 4.340 0.511 0.000 0.286 172 L C -0.296 176.608 176.870 0.058 0.000 1.023 172 L CA -0.505 54.360 54.840 0.042 0.000 0.812 172 L CB 1.549 43.596 42.059 -0.020 0.000 1.223 172 L HN -0.223 nan 8.230 nan 0.000 0.421 173 L N 3.900 125.165 121.223 0.070 0.000 2.330 173 L HA 0.573 5.219 4.340 0.511 0.000 0.271 173 L C -0.295 176.610 176.870 0.058 0.000 1.013 173 L CA -0.799 54.092 54.840 0.086 0.000 0.816 173 L CB 2.330 44.460 42.059 0.118 0.000 1.287 173 L HN 0.405 nan 8.230 nan 0.000 0.435 174 I N 1.267 121.879 120.570 0.071 0.000 2.354 174 I HA 0.255 4.731 4.170 0.511 0.000 0.292 174 I C -0.493 175.652 176.117 0.048 0.000 0.989 174 I CA -0.578 60.769 61.300 0.079 0.000 1.188 174 I CB 1.303 39.374 38.000 0.119 0.000 1.342 174 I HN 0.582 nan 8.210 nan 0.000 0.457 175 D N 4.843 125.284 120.400 0.069 0.000 2.478 175 D HA 0.138 5.084 4.640 0.511 0.000 0.263 175 D C 0.657 176.946 176.300 -0.018 0.000 1.153 175 D CA -0.507 53.499 54.000 0.010 0.000 1.038 175 D CB 0.722 41.554 40.800 0.054 0.000 1.120 175 D HN 0.469 nan 8.370 nan 0.000 0.564 176 Q N -1.156 118.596 119.800 -0.081 0.000 2.217 176 Q HA -0.258 4.388 4.340 0.511 0.000 0.209 176 Q C 1.471 177.479 176.000 0.013 0.000 0.988 176 Q CA 1.507 57.270 55.803 -0.067 0.000 0.878 176 Q CB -0.121 28.585 28.738 -0.053 0.000 0.909 176 Q HN 0.598 nan 8.270 nan 0.000 0.424 177 Q N -0.804 119.049 119.800 0.089 0.000 2.280 177 Q HA 0.093 4.739 4.340 0.511 0.000 0.202 177 Q C 0.366 176.511 176.000 0.241 0.000 0.903 177 Q CA 0.366 56.272 55.803 0.172 0.000 0.948 177 Q CB 0.410 29.277 28.738 0.214 0.000 1.058 177 Q HN 0.474 nan 8.270 nan 0.000 0.493 178 G N 0.481 109.356 108.800 0.126 0.000 2.143 178 G HA2 -0.300 3.967 3.960 0.511 0.000 0.248 178 G HA3 -0.300 3.967 3.960 0.511 0.000 0.248 178 G C -0.530 174.483 174.900 0.188 0.000 0.991 178 G CA 0.322 45.475 45.100 0.087 0.000 0.689 178 G HN 0.368 nan 8.290 nan 0.000 0.522 179 Y N -0.538 119.902 120.300 0.232 0.000 2.453 179 Y HA 0.677 5.487 4.550 0.434 0.000 0.326 179 Y C 1.072 177.030 175.900 0.096 0.000 1.186 179 Y CA -1.412 56.795 58.100 0.178 0.000 1.200 179 Y CB 0.751 39.292 38.460 0.135 0.000 1.247 179 Y HN 0.030 nan 8.280 nan 0.000 0.482 180 I N 2.302 122.932 120.570 0.100 0.000 2.638 180 I HA 0.117 4.594 4.170 0.511 0.000 0.286 180 I C -0.410 175.790 176.117 0.138 0.000 1.088 180 I CA -0.489 60.823 61.300 0.019 0.000 1.397 180 I CB 0.856 38.773 38.000 -0.139 0.000 1.414 180 I HN 0.516 nan 8.210 nan 0.000 0.566 181 Q N 5.029 124.899 119.800 0.118 0.000 2.444 181 Q HA 0.299 4.945 4.340 0.511 0.000 0.251 181 Q C -1.044 175.042 176.000 0.144 0.000 0.939 181 Q CA -0.541 55.357 55.803 0.158 0.000 0.740 181 Q CB 2.153 30.969 28.738 0.131 0.000 1.308 181 Q HN 0.304 nan 8.270 nan 0.000 0.461 182 V N 3.282 123.297 119.914 0.168 0.000 2.470 182 V HA 0.266 4.693 4.120 0.511 0.000 0.276 182 V C 0.909 177.175 176.094 0.286 0.000 1.040 182 V CA 0.298 62.687 62.300 0.148 0.000 1.008 182 V CB 0.456 32.306 31.823 0.045 0.000 0.990 182 V HN 0.809 nan 8.190 nan 0.000 0.477 183 T N 0.957 115.672 114.554 0.268 0.000 2.844 183 T HA 0.538 5.195 4.350 0.511 0.000 0.274 183 T C -0.222 174.717 174.700 0.398 0.000 0.991 183 T CA -0.634 61.660 62.100 0.323 0.000 0.983 183 T CB 1.049 70.041 68.868 0.206 0.000 1.310 183 T HN 0.568 nan 8.240 nan 0.000 0.596 184 D N -0.252 120.358 120.400 0.350 0.000 3.908 184 D HA -0.159 4.788 4.640 0.511 0.000 0.237 184 D C -1.177 175.316 176.300 0.321 0.000 1.091 184 D CA 0.275 54.428 54.000 0.255 0.000 1.147 184 D CB -1.194 39.662 40.800 0.093 0.000 0.857 184 D HN 0.530 nan 8.370 nan 0.000 0.410 185 F N 0.779 120.818 119.950 0.149 0.000 2.923 185 F HA 0.412 5.226 4.527 0.478 0.000 0.314 185 F C 1.966 177.795 175.800 0.049 0.000 1.196 185 F CA 0.038 58.148 58.000 0.184 0.000 1.320 185 F CB 0.728 39.866 39.000 0.231 0.000 0.953 185 F HN 0.354 nan 8.300 nan 0.000 0.505 186 G N -0.723 108.065 108.800 -0.020 0.000 2.534 186 G HA2 -0.188 4.079 3.960 0.511 0.000 0.217 186 G HA3 -0.188 4.079 3.960 0.511 0.000 0.217 186 G C 1.018 175.701 174.900 -0.361 0.000 1.128 186 G CA 0.662 45.642 45.100 -0.199 0.000 0.784 186 G HN 0.280 nan 8.290 nan 0.000 0.542 187 F N 0.663 120.540 119.950 -0.122 0.000 2.688 187 F HA 0.564 5.397 4.527 0.511 0.000 0.310 187 F C 1.286 177.000 175.800 -0.145 0.000 1.098 187 F CA -1.540 56.294 58.000 -0.276 0.000 1.228 187 F CB -0.034 38.771 39.000 -0.326 0.000 1.042 187 F HN 0.110 nan 8.300 nan 0.000 0.557 188 A N 1.437 124.329 122.820 0.120 0.000 2.477 188 A HA 0.415 5.042 4.320 0.511 0.000 0.246 188 A C 0.320 178.036 177.584 0.219 0.000 1.078 188 A CA 0.119 52.264 52.037 0.181 0.000 0.770 188 A CB 0.200 19.439 19.000 0.399 0.000 1.011 188 A HN 0.263 nan 8.150 nan 0.000 0.494 189 K N 1.594 122.087 120.400 0.156 0.000 2.513 189 K HA 0.332 4.959 4.320 0.511 0.000 0.251 189 K C -0.788 175.845 176.600 0.054 0.000 0.939 189 K CA -0.619 55.754 56.287 0.142 0.000 0.793 189 K CB 1.615 34.182 32.500 0.112 0.000 1.241 189 K HN 0.786 nan 8.250 nan 0.000 0.431 190 R N 3.486 124.013 120.500 0.044 0.000 2.220 190 R HA 0.317 4.964 4.340 0.511 0.000 0.340 190 R C -1.308 174.952 176.300 -0.065 0.000 1.076 190 R CA -0.269 55.771 56.100 -0.100 0.000 0.920 190 R CB 0.473 30.582 30.300 -0.319 0.000 1.062 190 R HN 0.244 nan 8.270 nan 0.000 0.469 191 V N 4.688 124.542 119.914 -0.101 0.000 2.623 191 V HA 0.318 4.745 4.120 0.511 0.000 0.304 191 V C -0.637 175.380 176.094 -0.129 0.000 1.054 191 V CA -0.991 61.247 62.300 -0.103 0.000 0.882 191 V CB 2.040 33.778 31.823 -0.142 0.000 1.002 191 V HN 0.679 nan 8.190 nan 0.000 0.424 192 K N 2.984 123.322 120.400 -0.102 0.000 2.265 192 K HA 0.737 5.364 4.320 0.511 0.000 0.267 192 K C 0.375 176.913 176.600 -0.104 0.000 0.994 192 K CA 0.296 56.523 56.287 -0.099 0.000 0.860 192 K CB 1.680 34.139 32.500 -0.068 0.000 1.099 192 K HN 1.230 nan 8.250 nan 0.000 0.448 193 G N 2.174 110.896 108.800 -0.130 0.000 2.661 193 G HA2 -0.202 4.065 3.960 0.511 0.000 0.685 193 G HA3 -0.202 4.065 3.960 0.511 0.000 0.685 193 G C -0.848 173.894 174.900 -0.263 0.000 1.298 193 G CA -1.048 43.964 45.100 -0.147 0.000 0.855 193 G HN 0.592 nan 8.290 nan 0.000 0.560 194 R N -0.634 119.663 120.500 -0.338 0.000 2.827 194 R HA 0.540 5.186 4.340 0.511 0.000 0.269 194 R C 0.509 176.214 176.300 -0.992 0.000 1.048 194 R CA 0.894 56.608 56.100 -0.643 0.000 1.173 194 R CB 0.594 30.500 30.300 -0.657 0.000 1.070 194 R HN 0.705 nan 8.270 nan 0.000 0.498 195 T N -0.551 113.190 114.554 -1.355 0.000 2.883 195 T HA 0.357 5.014 4.350 0.511 0.000 0.301 195 T C -0.585 173.214 174.700 -1.502 0.000 1.158 195 T CA -0.663 60.697 62.100 -1.233 0.000 1.007 195 T CB 0.877 69.304 68.868 -0.736 0.000 1.186 195 T HN 0.635 nan 8.240 nan 0.000 0.499 196 W N 1.148 122.274 121.300 -0.289 0.000 2.741 196 W HA 0.174 5.142 4.660 0.514 0.000 0.317 196 W C 0.398 176.943 176.519 0.044 0.000 1.029 196 W CA -0.247 57.033 57.345 -0.108 0.000 1.511 196 W CB -0.277 29.144 29.460 -0.066 0.000 1.025 196 W HN 0.529 nan 8.180 nan 0.000 0.554 197 T N 3.419 118.087 114.554 0.189 0.000 2.928 197 T HA 0.037 4.693 4.350 0.511 0.000 0.305 197 T C 0.198 174.971 174.700 0.122 0.000 1.035 197 T CA 0.224 62.424 62.100 0.166 0.000 1.145 197 T CB 1.395 70.373 68.868 0.182 0.000 0.963 197 T HN -0.184 nan 8.240 nan 0.000 0.545 198 L N 3.634 124.877 121.223 0.033 0.000 2.385 198 L HA 0.332 4.978 4.340 0.511 0.000 0.281 198 L C -0.399 176.368 176.870 -0.172 0.000 1.106 198 L CA -0.167 54.628 54.840 -0.075 0.000 0.856 198 L CB -0.133 41.880 42.059 -0.077 0.000 1.186 198 L HN 0.831 nan 8.230 nan 0.000 0.453 199 C N 3.007 122.129 119.300 -0.295 0.000 3.171 199 C HA 0.927 5.694 4.460 0.511 0.000 0.308 199 C C 0.544 175.254 174.990 -0.466 0.000 1.334 199 C CA 0.354 58.995 59.018 -0.627 0.000 1.473 199 C CB 1.316 28.595 27.740 -0.768 0.000 1.866 199 C HN 1.103 nan 8.230 nan 0.000 0.465 200 G N 1.629 110.132 108.800 -0.494 0.000 2.500 200 G HA2 0.077 4.343 3.960 0.511 0.000 0.209 200 G HA3 0.077 4.343 3.960 0.511 0.000 0.209 200 G C -0.800 174.142 174.900 0.071 0.000 1.283 200 G CA -0.131 44.922 45.100 -0.077 0.000 0.960 200 G HN 0.891 nan 8.290 nan 0.000 0.528 201 T N 2.553 117.186 114.554 0.131 0.000 2.792 201 T HA 0.596 5.252 4.350 0.511 0.000 0.280 201 T C -1.275 173.580 174.700 0.257 0.000 0.990 201 T CA -0.489 61.723 62.100 0.187 0.000 0.960 201 T CB 2.188 71.167 68.868 0.184 0.000 0.939 201 T HN 0.337 nan 8.240 nan 0.000 0.439 202 P HA -0.234 nan 4.420 nan 0.000 0.221 202 P C 1.252 178.727 177.300 0.291 0.000 1.160 202 P CA 1.382 64.677 63.100 0.325 0.000 0.933 202 P CB 0.215 32.011 31.700 0.159 0.000 0.793 203 E N -2.734 117.628 120.200 0.269 0.000 2.267 203 E HA -0.181 4.476 4.350 0.511 0.000 0.197 203 E C 1.210 177.861 176.600 0.085 0.000 0.998 203 E CA 1.103 57.620 56.400 0.195 0.000 0.830 203 E CB -0.611 29.194 29.700 0.174 0.000 0.751 203 E HN 0.495 nan 8.360 nan 0.000 0.491 204 Y N -0.571 119.870 120.300 0.235 0.000 2.507 204 Y HA 0.245 5.105 4.550 0.517 0.000 0.254 204 Y C 0.185 176.249 175.900 0.273 0.000 1.171 204 Y CA -0.359 57.903 58.100 0.269 0.000 1.238 204 Y CB 0.348 38.929 38.460 0.201 0.000 1.148 204 Y HN -0.117 nan 8.280 nan 0.000 0.525 205 L N 1.016 122.396 121.223 0.261 0.000 2.410 205 L HA 0.301 4.948 4.340 0.511 0.000 0.273 205 L C 0.735 177.490 176.870 -0.191 0.000 1.152 205 L CA -0.556 54.294 54.840 0.017 0.000 0.855 205 L CB 0.462 42.480 42.059 -0.068 0.000 1.129 205 L HN 0.118 nan 8.230 nan 0.000 0.463 206 A N 5.440 127.949 122.820 -0.519 0.000 2.332 206 A HA 0.406 5.033 4.320 0.511 0.000 0.258 206 A C -1.622 175.452 177.584 -0.849 0.000 1.087 206 A CA -1.271 50.070 52.037 -1.160 0.000 0.802 206 A CB 0.225 18.717 19.000 -0.846 0.000 1.042 206 A HN 0.598 nan 8.150 nan 0.000 0.489 207 P HA -0.171 nan 4.420 nan 0.000 0.215 207 P C 0.782 177.840 177.300 -0.402 0.000 1.153 207 P CA 1.717 64.475 63.100 -0.571 0.000 0.853 207 P CB 0.068 31.450 31.700 -0.530 0.000 0.788 208 E N -0.395 119.578 120.200 -0.378 0.000 2.130 208 E HA -0.184 4.473 4.350 0.511 0.000 0.196 208 E C 1.988 178.443 176.600 -0.241 0.000 0.998 208 E CA 1.133 57.390 56.400 -0.238 0.000 0.806 208 E CB -0.991 28.606 29.700 -0.172 0.000 0.738 208 E HN 0.296 nan 8.360 nan 0.000 0.459 209 I N 0.344 120.660 120.570 -0.422 0.000 2.202 209 I HA -0.191 4.286 4.170 0.511 0.000 0.242 209 I C 2.466 178.391 176.117 -0.320 0.000 1.091 209 I CA 0.804 61.822 61.300 -0.469 0.000 1.368 209 I CB -0.294 37.285 38.000 -0.701 0.000 1.058 209 I HN 0.146 nan 8.210 nan 0.000 0.410 210 I N 1.005 121.357 120.570 -0.363 0.000 2.394 210 I HA -0.192 4.284 4.170 0.511 0.000 0.251 210 I C 1.790 177.758 176.117 -0.248 0.000 1.136 210 I CA 1.752 62.826 61.300 -0.376 0.000 1.425 210 I CB -0.297 37.423 38.000 -0.467 0.000 1.079 210 I HN 0.088 nan 8.210 nan 0.000 0.425 211 L N 1.054 122.157 121.223 -0.200 0.000 2.693 211 L HA 0.117 4.764 4.340 0.511 0.000 0.242 211 L C 0.925 177.759 176.870 -0.060 0.000 1.157 211 L CA 0.144 54.910 54.840 -0.124 0.000 0.929 211 L CB -0.981 41.006 42.059 -0.120 0.000 1.103 211 L HN 0.260 nan 8.230 nan 0.000 0.430 212 S N 0.891 116.565 115.700 -0.043 0.000 3.491 212 S HA -0.227 4.550 4.470 0.511 0.000 0.371 212 S C 1.083 175.759 174.600 0.127 0.000 0.980 212 S CA 1.352 59.583 58.200 0.051 0.000 1.204 212 S CB -1.016 62.199 63.200 0.025 0.000 0.915 212 S HN 0.762 nan 8.310 nan 0.000 0.482 213 K N 0.437 120.908 120.400 0.119 0.000 2.593 213 K HA 0.485 5.112 4.320 0.511 0.000 0.208 213 K C 0.642 177.348 176.600 0.177 0.000 1.051 213 K CA 0.006 56.381 56.287 0.147 0.000 1.111 213 K CB 0.259 32.792 32.500 0.055 0.000 0.849 213 K HN 0.645 nan 8.250 nan 0.000 0.479 214 G N 1.321 110.217 108.800 0.160 0.000 2.825 214 G HA2 -0.237 4.030 3.960 0.511 0.000 0.686 214 G HA3 -0.237 4.030 3.960 0.511 0.000 0.686 214 G C -0.785 173.964 174.900 -0.252 0.000 1.362 214 G CA 0.012 44.833 45.100 -0.465 0.000 0.975 214 G HN 0.577 nan 8.290 nan 0.000 0.594 215 Y N -0.313 119.693 120.300 -0.490 0.000 2.744 215 Y HA 0.824 5.680 4.550 0.509 0.000 0.330 215 Y C -0.137 175.574 175.900 -0.315 0.000 1.263 215 Y CA -0.943 56.966 58.100 -0.317 0.000 1.065 215 Y CB 0.517 38.825 38.460 -0.253 0.000 1.306 215 Y HN 1.069 nan 8.280 nan 0.000 0.459 216 N N -0.905 117.740 118.700 -0.091 0.000 3.512 216 N HA 0.335 5.381 4.740 0.511 0.000 0.360 216 N C 0.097 175.554 175.510 -0.089 0.000 1.593 216 N CA -0.784 52.170 53.050 -0.160 0.000 0.672 216 N CB 0.353 38.754 38.487 -0.143 0.000 2.105 216 N HN 0.483 nan 8.380 nan 0.000 0.645 217 K N -0.360 119.919 120.400 -0.202 0.000 2.280 217 K HA 0.041 4.667 4.320 0.511 0.000 0.202 217 K C 1.631 178.147 176.600 -0.140 0.000 1.047 217 K CA 1.134 57.193 56.287 -0.380 0.000 0.942 217 K CB -0.698 31.398 32.500 -0.674 0.000 0.739 217 K HN 0.616 nan 8.250 nan 0.000 0.457 218 A N 1.853 124.702 122.820 0.049 0.000 2.084 218 A HA -0.149 4.478 4.320 0.511 0.000 0.221 218 A C 2.385 180.076 177.584 0.179 0.000 1.161 218 A CA 1.791 53.959 52.037 0.219 0.000 0.653 218 A CB -0.863 18.241 19.000 0.173 0.000 0.802 218 A HN 0.211 nan 8.150 nan 0.000 0.457 219 V N -2.486 117.453 119.914 0.041 0.000 2.515 219 V HA -0.163 4.263 4.120 0.511 0.000 0.250 219 V C 1.678 177.803 176.094 0.052 0.000 1.058 219 V CA 2.213 64.512 62.300 -0.001 0.000 1.064 219 V CB -0.770 30.952 31.823 -0.169 0.000 0.675 219 V HN 0.350 nan 8.190 nan 0.000 0.461 220 D N -0.130 120.190 120.400 -0.133 0.000 2.219 220 D HA -0.092 4.855 4.640 0.511 0.000 0.205 220 D C 1.738 177.932 176.300 -0.176 0.000 0.970 220 D CA 1.480 55.248 54.000 -0.386 0.000 0.851 220 D CB -0.289 39.902 40.800 -1.015 0.000 0.943 220 D HN 0.744 nan 8.370 nan 0.000 0.488 221 W N -0.051 121.427 121.300 0.297 0.000 2.576 221 W HA 0.018 4.985 4.660 0.511 0.000 0.270 221 W C 2.253 179.011 176.519 0.398 0.000 1.255 221 W CA -0.442 57.138 57.345 0.392 0.000 1.314 221 W CB -0.316 29.343 29.460 0.331 0.000 1.101 221 W HN 0.046 nan 8.180 nan 0.000 0.595 222 W N 1.443 122.946 121.300 0.339 0.000 2.409 222 W HA -0.088 4.877 4.660 0.509 0.000 0.299 222 W C 1.943 178.615 176.519 0.256 0.000 1.203 222 W CA 2.018 59.511 57.345 0.247 0.000 1.298 222 W CB -0.831 28.715 29.460 0.143 0.000 1.127 222 W HN -0.107 nan 8.180 nan 0.000 0.528 223 A N 1.393 124.549 122.820 0.560 0.000 1.908 223 A HA -0.240 4.387 4.320 0.511 0.000 0.218 223 A C 2.029 179.895 177.584 0.470 0.000 1.181 223 A CA 1.922 54.283 52.037 0.539 0.000 0.627 223 A CB -1.260 18.038 19.000 0.498 0.000 0.818 223 A HN 0.333 nan 8.150 nan 0.000 0.445 224 L N 0.151 121.661 121.223 0.478 0.000 2.042 224 L HA -0.066 4.581 4.340 0.511 0.000 0.210 224 L C 2.415 179.461 176.870 0.293 0.000 1.076 224 L CA 2.251 57.341 54.840 0.417 0.000 0.749 224 L CB -0.929 41.452 42.059 0.536 0.000 0.893 224 L HN 0.322 nan 8.230 nan 0.000 0.432 225 G N -1.427 107.506 108.800 0.221 0.000 2.432 225 G HA2 -0.186 4.081 3.960 0.511 0.000 0.219 225 G HA3 -0.186 4.081 3.960 0.511 0.000 0.219 225 G C 1.462 176.340 174.900 -0.037 0.000 1.135 225 G CA 1.056 46.184 45.100 0.046 0.000 0.767 225 G HN 0.356 nan 8.290 nan 0.000 0.550 226 V N 0.446 120.319 119.914 -0.067 0.000 2.323 226 V HA -0.063 4.363 4.120 0.511 0.000 0.244 226 V C 2.592 178.735 176.094 0.081 0.000 1.041 226 V CA 1.357 63.567 62.300 -0.150 0.000 1.025 226 V CB -0.506 31.092 31.823 -0.376 0.000 0.656 226 V HN 0.340 nan 8.190 nan 0.000 0.451 227 L N 0.301 121.715 121.223 0.319 0.000 1.956 227 L HA -0.214 4.433 4.340 0.511 0.000 0.216 227 L C 2.267 179.268 176.870 0.218 0.000 1.073 227 L CA 2.147 57.205 54.840 0.364 0.000 0.762 227 L CB -0.572 41.683 42.059 0.327 0.000 0.889 227 L HN 0.199 nan 8.230 nan 0.000 0.433 228 I N -1.738 118.930 120.570 0.163 0.000 2.185 228 I HA -0.405 4.072 4.170 0.511 0.000 0.246 228 I C 2.367 178.487 176.117 0.005 0.000 1.088 228 I CA 1.903 63.238 61.300 0.059 0.000 1.347 228 I CB -0.476 37.473 38.000 -0.084 0.000 1.041 228 I HN 0.408 nan 8.210 nan 0.000 0.415 229 Y N 1.372 121.625 120.300 -0.078 0.000 2.114 229 Y HA -0.311 4.544 4.550 0.508 0.000 0.284 229 Y C 2.610 178.488 175.900 -0.035 0.000 1.143 229 Y CA 2.163 60.248 58.100 -0.024 0.000 1.135 229 Y CB -0.321 38.111 38.460 -0.046 0.000 0.980 229 Y HN 0.163 nan 8.280 nan 0.000 0.499 230 E N -0.555 119.788 120.200 0.238 0.000 2.204 230 E HA -0.219 4.438 4.350 0.511 0.000 0.195 230 E C 2.046 178.631 176.600 -0.026 0.000 0.990 230 E CA 1.281 57.748 56.400 0.112 0.000 0.821 230 E CB -0.112 29.681 29.700 0.154 0.000 0.750 230 E HN 0.549 nan 8.360 nan 0.000 0.477 231 M N -0.191 119.410 119.600 0.001 0.000 2.081 231 M HA -0.059 4.727 4.480 0.511 0.000 0.261 231 M C 2.517 178.777 176.300 -0.066 0.000 1.075 231 M CA 1.413 56.668 55.300 -0.074 0.000 1.133 231 M CB -0.200 32.514 32.600 0.189 0.000 1.330 231 M HN 0.158 nan 8.290 nan 0.000 0.414 232 A N 0.010 122.829 122.820 -0.002 0.000 1.972 232 A HA 0.016 4.643 4.320 0.511 0.000 0.219 232 A C 2.144 179.842 177.584 0.191 0.000 1.169 232 A CA 1.976 54.034 52.037 0.036 0.000 0.635 232 A CB -0.651 18.198 19.000 -0.251 0.000 0.810 232 A HN 0.547 nan 8.150 nan 0.000 0.446 233 A N -2.938 119.897 122.820 0.027 0.000 2.229 233 A HA 0.455 5.082 4.320 0.511 0.000 0.211 233 A C 1.818 179.265 177.584 -0.228 0.000 1.193 233 A CA 1.097 53.039 52.037 -0.159 0.000 0.879 233 A CB -0.297 18.198 19.000 -0.843 0.000 0.911 233 A HN 1.809 nan 8.150 nan 0.000 0.492 234 G N -1.825 106.864 108.800 -0.186 0.000 2.176 234 G HA2 -0.257 4.009 3.960 0.511 0.000 0.253 234 G HA3 -0.257 4.009 3.960 0.511 0.000 0.253 234 G C 0.044 174.967 174.900 0.038 0.000 0.979 234 G CA 0.754 45.801 45.100 -0.088 0.000 0.641 234 G HN 1.643 nan 8.290 nan 0.000 0.530 235 Y N -2.837 117.468 120.300 0.008 0.000 2.581 235 Y HA 0.730 5.588 4.550 0.513 0.000 0.337 235 Y C -3.062 172.941 175.900 0.172 0.000 1.108 235 Y CA -3.117 54.980 58.100 -0.004 0.000 1.033 235 Y CB 0.257 38.640 38.460 -0.128 0.000 1.318 235 Y HN 0.041 nan 8.280 nan 0.000 0.459 236 P HA 0.113 nan 4.420 nan 0.000 0.269 236 P C -1.952 175.308 177.300 -0.066 0.000 1.209 236 P CA -1.113 62.038 63.100 0.086 0.000 0.776 236 P CB 0.676 32.450 31.700 0.122 0.000 0.876 237 P HA -0.038 nan 4.420 nan 0.000 0.226 237 P C -0.484 176.049 177.300 -1.277 0.000 1.153 237 P CA 1.341 63.534 63.100 -1.513 0.000 0.777 237 P CB 0.152 30.574 31.700 -2.129 0.000 0.794 238 F N 1.072 120.920 119.950 -0.170 0.000 2.579 238 F HA 0.449 5.281 4.527 0.509 0.000 0.325 238 F C -0.170 175.638 175.800 0.014 0.000 1.162 238 F CA -1.286 56.633 58.000 -0.135 0.000 0.946 238 F CB 1.153 40.101 39.000 -0.087 0.000 1.211 238 F HN -0.221 nan 8.300 nan 0.000 0.447 239 F N 0.747 120.734 119.950 0.062 0.000 2.631 239 F HA 1.017 5.850 4.527 0.511 0.000 0.308 239 F C -0.862 174.948 175.800 0.016 0.000 1.097 239 F CA -1.437 56.587 58.000 0.040 0.000 0.952 239 F CB 1.388 40.409 39.000 0.034 0.000 1.307 239 F HN 0.710 nan 8.300 nan 0.000 0.450 240 A N 1.235 124.176 122.820 0.203 0.000 2.467 240 A HA 0.489 5.116 4.320 0.511 0.000 0.301 240 A C -0.664 176.990 177.584 0.117 0.000 1.126 240 A CA -0.431 51.661 52.037 0.092 0.000 0.632 240 A CB 0.533 19.522 19.000 -0.020 0.000 1.331 240 A HN 0.727 nan 8.150 nan 0.000 0.482 241 D N 0.100 120.536 120.400 0.059 0.000 2.271 241 D HA 0.042 4.988 4.640 0.511 0.000 0.206 241 D C 0.423 176.730 176.300 0.011 0.000 0.967 241 D CA 1.314 55.341 54.000 0.045 0.000 0.867 241 D CB 0.364 41.184 40.800 0.034 0.000 0.960 241 D HN 0.595 nan 8.370 nan 0.000 0.509 242 Q N -0.117 119.669 119.800 -0.022 0.000 2.365 242 Q HA 0.344 4.991 4.340 0.511 0.000 0.269 242 Q C -2.646 173.268 176.000 -0.145 0.000 1.061 242 Q CA -1.812 53.956 55.803 -0.058 0.000 0.816 242 Q CB 2.717 31.428 28.738 -0.045 0.000 1.325 242 Q HN -0.312 nan 8.270 nan 0.000 0.446 243 P HA -0.234 nan 4.420 nan 0.000 0.217 243 P C 1.439 178.223 177.300 -0.860 0.000 1.151 243 P CA 1.946 64.718 63.100 -0.546 0.000 0.849 243 P CB -0.135 31.288 31.700 -0.462 0.000 0.787 244 I N -2.375 117.941 120.570 -0.424 0.000 2.264 244 I HA -0.298 4.178 4.170 0.511 0.000 0.248 244 I C 1.847 177.878 176.117 -0.143 0.000 1.111 244 I CA 1.701 62.884 61.300 -0.196 0.000 1.382 244 I CB -1.109 36.877 38.000 -0.022 0.000 1.060 244 I HN -0.015 nan 8.210 nan 0.000 0.418 245 Q N 1.360 121.072 119.800 -0.146 0.000 2.172 245 Q HA -0.027 4.620 4.340 0.511 0.000 0.200 245 Q C 2.366 178.314 176.000 -0.087 0.000 0.964 245 Q CA 1.628 57.378 55.803 -0.087 0.000 0.855 245 Q CB -0.165 28.532 28.738 -0.068 0.000 0.918 245 Q HN 0.635 nan 8.270 nan 0.000 0.444 246 I N -0.375 120.106 120.570 -0.148 0.000 2.193 246 I HA -0.250 4.227 4.170 0.511 0.000 0.240 246 I C 1.785 177.895 176.117 -0.011 0.000 1.084 246 I CA 0.987 62.240 61.300 -0.077 0.000 1.365 246 I CB -0.450 37.483 38.000 -0.113 0.000 1.064 246 I HN 0.121 nan 8.210 nan 0.000 0.410 247 Y N 1.264 121.540 120.300 -0.040 0.000 2.151 247 Y HA -0.290 4.566 4.550 0.509 0.000 0.284 247 Y C 2.624 178.456 175.900 -0.113 0.000 1.166 247 Y CA 1.346 59.394 58.100 -0.087 0.000 1.163 247 Y CB -1.154 37.266 38.460 -0.067 0.000 0.974 247 Y HN 0.293 nan 8.280 nan 0.000 0.511 248 E N 0.422 120.667 120.200 0.074 0.000 2.085 248 E HA -0.218 4.438 4.350 0.511 0.000 0.194 248 E C 2.036 178.613 176.600 -0.038 0.000 0.994 248 E CA 1.581 57.986 56.400 0.007 0.000 0.801 248 E CB 0.012 29.711 29.700 -0.002 0.000 0.743 248 E HN 0.435 nan 8.360 nan 0.000 0.453 249 K N 0.110 120.486 120.400 -0.040 0.000 2.025 249 K HA -0.113 4.513 4.320 0.511 0.000 0.207 249 K C 2.279 178.718 176.600 -0.268 0.000 1.049 249 K CA 1.346 57.614 56.287 -0.033 0.000 0.933 249 K CB -0.193 32.374 32.500 0.112 0.000 0.714 249 K HN 0.214 nan 8.250 nan 0.000 0.438 250 I N 1.437 121.713 120.570 -0.491 0.000 2.118 250 I HA -0.285 4.191 4.170 0.511 0.000 0.241 250 I C 2.315 178.182 176.117 -0.417 0.000 1.070 250 I CA 1.438 62.259 61.300 -0.799 0.000 1.327 250 I CB -0.581 37.174 38.000 -0.409 0.000 1.034 250 I HN 0.022 nan 8.210 nan 0.000 0.405 251 V N -1.514 118.251 119.914 -0.249 0.000 3.305 251 V HA -0.104 4.322 4.120 0.511 0.000 0.269 251 V C 2.380 178.406 176.094 -0.112 0.000 1.157 251 V CA 1.473 63.664 62.300 -0.181 0.000 1.157 251 V CB -0.889 30.849 31.823 -0.142 0.000 0.772 251 V HN 0.535 nan 8.190 nan 0.000 0.498 252 S N 0.878 116.522 115.700 -0.094 0.000 2.406 252 S HA 0.192 4.968 4.470 0.511 0.000 0.228 252 S C 1.763 176.362 174.600 -0.002 0.000 1.020 252 S CA 0.791 58.969 58.200 -0.036 0.000 0.965 252 S CB -0.816 62.374 63.200 -0.016 0.000 0.798 252 S HN 1.993 nan 8.310 nan 0.000 0.488 253 G N 1.604 110.415 108.800 0.019 0.000 2.351 253 G HA2 -0.203 4.064 3.960 0.511 0.000 0.297 253 G HA3 -0.203 4.064 3.960 0.511 0.000 0.297 253 G C -0.388 174.565 174.900 0.088 0.000 1.054 253 G CA 0.209 45.364 45.100 0.092 0.000 1.123 253 G HN 0.592 nan 8.290 nan 0.000 0.512 254 K N -0.225 120.246 120.400 0.118 0.000 2.637 254 K HA 0.535 5.162 4.320 0.511 0.000 0.248 254 K C -0.713 175.907 176.600 0.034 0.000 0.971 254 K CA -0.754 55.563 56.287 0.051 0.000 0.858 254 K CB 2.835 35.349 32.500 0.024 0.000 1.170 254 K HN 0.109 nan 8.250 nan 0.000 0.443 255 V N 3.466 123.308 119.914 -0.120 0.000 2.656 255 V HA 0.495 4.921 4.120 0.511 0.000 0.307 255 V C -0.510 175.319 176.094 -0.443 0.000 1.051 255 V CA -1.037 61.041 62.300 -0.371 0.000 0.893 255 V CB 2.007 33.479 31.823 -0.586 0.000 0.999 255 V HN 0.577 nan 8.190 nan 0.000 0.426 256 R N 2.928 123.177 120.500 -0.419 0.000 2.460 256 R HA 0.606 5.252 4.340 0.511 0.000 0.303 256 R C -1.342 174.777 176.300 -0.302 0.000 0.968 256 R CA -0.547 55.388 56.100 -0.275 0.000 0.889 256 R CB 1.266 31.484 30.300 -0.136 0.000 1.123 256 R HN 0.466 nan 8.270 nan 0.000 0.455 257 F N 2.369 122.265 119.950 -0.089 0.000 2.443 257 F HA 0.429 5.262 4.527 0.509 0.000 0.335 257 F C -1.511 174.002 175.800 -0.478 0.000 1.104 257 F CA -2.544 55.291 58.000 -0.274 0.000 1.013 257 F CB 0.964 39.875 39.000 -0.148 0.000 1.136 257 F HN 0.253 nan 8.300 nan 0.000 0.470 258 P HA 0.023 nan 4.420 nan 0.000 0.265 258 P C 0.532 177.548 177.300 -0.474 0.000 1.187 258 P CA 0.234 62.929 63.100 -0.675 0.000 0.766 258 P CB 0.582 31.476 31.700 -1.343 0.000 0.820 259 S N 1.100 116.704 115.700 -0.161 0.000 2.442 259 S HA -0.213 4.563 4.470 0.511 0.000 0.236 259 S C 1.258 175.874 174.600 0.026 0.000 1.007 259 S CA 1.290 59.468 58.200 -0.036 0.000 0.965 259 S CB -1.249 61.968 63.200 0.028 0.000 0.773 259 S HN 0.722 nan 8.310 nan 0.000 0.504 260 H N -1.155 117.909 119.070 -0.011 0.000 2.536 260 H HA 0.435 5.297 4.556 0.510 0.000 0.276 260 H C -0.356 175.094 175.328 0.204 0.000 1.019 260 H CA -0.665 55.425 56.048 0.070 0.000 1.159 260 H CB -0.438 29.363 29.762 0.065 0.000 1.373 260 H HN 0.200 nan 8.280 nan 0.000 0.584 261 F N 2.789 122.565 119.950 -0.289 0.000 2.410 261 F HA 0.231 5.066 4.527 0.513 0.000 0.348 261 F C 0.807 176.488 175.800 -0.199 0.000 1.106 261 F CA -1.636 56.173 58.000 -0.319 0.000 1.163 261 F CB 0.934 39.651 39.000 -0.471 0.000 1.129 261 F HN 0.282 nan 8.300 nan 0.000 0.516 262 S N 1.226 116.901 115.700 -0.041 0.000 2.589 262 S HA 0.105 4.881 4.470 0.511 0.000 0.265 262 S C 1.171 175.718 174.600 -0.088 0.000 1.342 262 S CA -0.131 58.053 58.200 -0.026 0.000 1.005 262 S CB 0.746 63.959 63.200 0.022 0.000 0.909 262 S HN 0.614 nan 8.310 nan 0.000 0.555 263 S N 0.531 116.205 115.700 -0.043 0.000 2.383 263 S HA -0.133 4.644 4.470 0.511 0.000 0.227 263 S C 1.099 175.660 174.600 -0.066 0.000 1.026 263 S CA 1.100 59.266 58.200 -0.057 0.000 0.981 263 S CB -0.759 62.432 63.200 -0.014 0.000 0.818 263 S HN 0.760 nan 8.310 nan 0.000 0.472 264 D N 1.428 121.827 120.400 -0.002 0.000 2.117 264 D HA -0.009 4.937 4.640 0.511 0.000 0.197 264 D C 1.837 178.107 176.300 -0.051 0.000 0.987 264 D CA 0.624 54.685 54.000 0.102 0.000 0.829 264 D CB -0.436 40.501 40.800 0.229 0.000 0.961 264 D HN 0.299 nan 8.370 nan 0.000 0.460 265 L N 1.113 122.134 121.223 -0.336 0.000 2.109 265 L HA -0.074 4.572 4.340 0.511 0.000 0.207 265 L C 1.789 178.190 176.870 -0.781 0.000 1.086 265 L CA 1.697 56.008 54.840 -0.880 0.000 0.760 265 L CB -0.333 41.069 42.059 -1.096 0.000 0.910 265 L HN -0.155 nan 8.230 nan 0.000 0.437 266 K N -0.307 119.713 120.400 -0.633 0.000 2.097 266 K HA -0.196 4.431 4.320 0.511 0.000 0.206 266 K C 1.680 177.975 176.600 -0.509 0.000 1.049 266 K CA 1.620 57.389 56.287 -0.863 0.000 0.933 266 K CB -0.280 31.854 32.500 -0.610 0.000 0.717 266 K HN 0.588 nan 8.250 nan 0.000 0.442 267 D N 0.464 120.709 120.400 -0.258 0.000 2.323 267 D HA -0.111 4.835 4.640 0.511 0.000 0.209 267 D C 1.757 177.970 176.300 -0.145 0.000 0.973 267 D CA 0.337 54.281 54.000 -0.093 0.000 0.874 267 D CB 0.103 40.924 40.800 0.036 0.000 0.930 267 D HN 0.062 nan 8.370 nan 0.000 0.521 268 L N -0.171 120.817 121.223 -0.391 0.000 2.044 268 L HA -0.062 4.584 4.340 0.511 0.000 0.205 268 L C 1.764 178.389 176.870 -0.408 0.000 1.075 268 L CA 0.899 55.309 54.840 -0.716 0.000 0.747 268 L CB -0.288 41.240 42.059 -0.885 0.000 0.903 268 L HN 0.146 nan 8.230 nan 0.000 0.435 269 L N 0.266 121.274 121.223 -0.359 0.000 2.131 269 L HA -0.173 4.473 4.340 0.511 0.000 0.210 269 L C 2.782 179.678 176.870 0.042 0.000 1.092 269 L CA 1.550 56.320 54.840 -0.117 0.000 0.759 269 L CB -1.017 41.047 42.059 0.009 0.000 0.903 269 L HN 0.230 nan 8.230 nan 0.000 0.435 270 R N -0.622 119.900 120.500 0.036 0.000 2.081 270 R HA -0.145 4.502 4.340 0.511 0.000 0.235 270 R C 2.023 178.294 176.300 -0.049 0.000 1.131 270 R CA 1.672 57.819 56.100 0.079 0.000 0.960 270 R CB -0.463 29.881 30.300 0.073 0.000 0.856 270 R HN 0.526 nan 8.270 nan 0.000 0.436 271 N N 0.219 118.781 118.700 -0.231 0.000 2.106 271 N HA -0.139 4.908 4.740 0.511 0.000 0.188 271 N C 1.509 176.937 175.510 -0.137 0.000 1.029 271 N CA 0.605 53.407 53.050 -0.414 0.000 0.848 271 N CB -0.027 37.669 38.487 -1.317 0.000 1.007 271 N HN -0.013 nan 8.380 nan 0.000 0.423 272 L N 0.744 121.928 121.223 -0.066 0.000 2.093 272 L HA 0.048 4.694 4.340 0.511 0.000 0.208 272 L C 0.638 177.588 176.870 0.133 0.000 1.085 272 L CA 1.356 56.270 54.840 0.123 0.000 0.755 272 L CB -0.337 41.791 42.059 0.114 0.000 0.904 272 L HN 0.220 nan 8.230 nan 0.000 0.435 273 L N 0.243 121.458 121.223 -0.012 0.000 2.923 273 L HA 0.225 4.871 4.340 0.511 0.000 0.231 273 L C -0.108 176.894 176.870 0.220 0.000 1.300 273 L CA -0.319 54.411 54.840 -0.183 0.000 1.184 273 L CB -0.108 41.687 42.059 -0.440 0.000 1.511 273 L HN 0.159 nan 8.230 nan 0.000 0.448 274 Q N -0.119 119.910 119.800 0.382 0.000 2.278 274 Q HA 0.212 4.859 4.340 0.511 0.000 0.257 274 Q C 0.472 176.691 176.000 0.365 0.000 0.928 274 Q CA -0.138 55.849 55.803 0.306 0.000 0.932 274 Q CB 2.027 30.885 28.738 0.200 0.000 1.221 274 Q HN 0.190 nan 8.270 nan 0.000 0.434 275 V N 2.762 122.830 119.914 0.257 0.000 2.358 275 V HA -0.111 4.316 4.120 0.511 0.000 0.246 275 V C 0.724 176.839 176.094 0.035 0.000 1.047 275 V CA 1.701 64.050 62.300 0.083 0.000 1.035 275 V CB -0.308 31.534 31.823 0.032 0.000 0.658 275 V HN 0.885 nan 8.190 nan 0.000 0.452 276 D N 2.550 122.991 120.400 0.068 0.000 2.385 276 D HA -0.014 4.932 4.640 0.511 0.000 0.260 276 D C 1.086 177.432 176.300 0.075 0.000 1.326 276 D CA -0.226 53.807 54.000 0.055 0.000 1.023 276 D CB 0.736 41.573 40.800 0.061 0.000 1.083 276 D HN 0.298 nan 8.370 nan 0.000 0.517 277 L N 2.850 124.105 121.223 0.053 0.000 2.737 277 L HA 0.061 4.707 4.340 0.511 0.000 0.246 277 L C 0.753 177.669 176.870 0.077 0.000 1.153 277 L CA 0.495 55.380 54.840 0.077 0.000 0.920 277 L CB -1.889 40.203 42.059 0.055 0.000 1.090 277 L HN 0.236 nan 8.230 nan 0.000 0.430 278 T N -3.952 110.644 114.554 0.070 0.000 3.054 278 T HA 0.241 4.898 4.350 0.511 0.000 0.255 278 T C 1.201 175.952 174.700 0.085 0.000 1.035 278 T CA -0.156 61.982 62.100 0.064 0.000 0.941 278 T CB 0.328 69.222 68.868 0.045 0.000 1.026 278 T HN 0.405 nan 8.240 nan 0.000 0.533 279 K N 0.507 120.973 120.400 0.110 0.000 2.477 279 K HA 0.249 4.876 4.320 0.511 0.000 0.208 279 K C 0.565 177.284 176.600 0.198 0.000 1.117 279 K CA -0.379 55.991 56.287 0.139 0.000 1.039 279 K CB 1.133 33.699 32.500 0.110 0.000 0.937 279 K HN 0.116 nan 8.250 nan 0.000 0.570 280 R N 1.564 122.187 120.500 0.205 0.000 2.234 280 R HA 0.128 4.774 4.340 0.511 0.000 0.324 280 R C -0.709 175.796 176.300 0.342 0.000 1.054 280 R CA -0.472 55.788 56.100 0.266 0.000 0.912 280 R CB 0.264 30.725 30.300 0.268 0.000 1.030 280 R HN -0.233 nan 8.270 nan 0.000 0.455 281 F N 3.269 123.266 119.950 0.078 0.000 2.635 281 F HA 0.059 4.891 4.527 0.508 0.000 0.379 281 F C 1.744 177.463 175.800 -0.134 0.000 1.094 281 F CA 1.790 59.786 58.000 -0.006 0.000 1.300 281 F CB 0.654 39.665 39.000 0.018 0.000 1.035 281 F HN 0.929 nan 8.300 nan 0.000 0.581 282 G N 2.897 111.534 108.800 -0.272 0.000 2.317 282 G HA2 -0.388 3.878 3.960 0.511 0.000 0.227 282 G HA3 -0.388 3.878 3.960 0.511 0.000 0.227 282 G C 1.105 175.865 174.900 -0.233 0.000 1.042 282 G CA 0.434 45.098 45.100 -0.726 0.000 0.623 282 G HN 0.645 nan 8.290 nan 0.000 0.509 283 N N 0.297 118.995 118.700 -0.002 0.000 2.299 283 N HA 0.340 5.386 4.740 0.511 0.000 0.187 283 N C 1.187 176.711 175.510 0.024 0.000 1.099 283 N CA 0.039 53.132 53.050 0.072 0.000 0.867 283 N CB -0.030 38.541 38.487 0.141 0.000 0.974 283 N HN 0.570 nan 8.380 nan 0.000 0.477 284 L N 0.733 121.945 121.223 -0.018 0.000 2.482 284 L HA 0.147 4.794 4.340 0.511 0.000 0.242 284 L C 1.958 178.797 176.870 -0.053 0.000 1.210 284 L CA -0.763 54.061 54.840 -0.026 0.000 0.819 284 L CB 0.157 42.189 42.059 -0.045 0.000 1.203 284 L HN 0.118 nan 8.230 nan 0.000 0.495 285 K N 0.302 120.677 120.400 -0.042 0.000 2.034 285 K HA -0.226 4.400 4.320 0.511 0.000 0.214 285 K C 0.852 177.412 176.600 -0.067 0.000 1.051 285 K CA 2.064 58.325 56.287 -0.043 0.000 0.931 285 K CB -0.896 31.586 32.500 -0.031 0.000 0.715 285 K HN 0.587 nan 8.250 nan 0.000 0.446 286 D N 1.521 121.861 120.400 -0.099 0.000 2.352 286 D HA 0.075 5.021 4.640 0.511 0.000 0.232 286 D C 1.111 177.321 176.300 -0.150 0.000 1.055 286 D CA 0.852 54.781 54.000 -0.118 0.000 0.891 286 D CB 0.042 40.763 40.800 -0.132 0.000 0.897 286 D HN 0.530 nan 8.370 nan 0.000 0.529 287 G N 1.395 110.107 108.800 -0.148 0.000 2.611 287 G HA2 -0.397 3.870 3.960 0.511 0.000 0.301 287 G HA3 -0.397 3.870 3.960 0.511 0.000 0.301 287 G C 1.015 175.743 174.900 -0.285 0.000 1.233 287 G CA 0.259 45.261 45.100 -0.163 0.000 0.993 287 G HN 0.306 nan 8.290 nan 0.000 0.553 288 V N 2.020 121.770 119.914 -0.272 0.000 3.217 288 V HA 0.019 4.445 4.120 0.511 0.000 0.264 288 V C 2.287 178.162 176.094 -0.366 0.000 1.135 288 V CA 2.348 64.409 62.300 -0.398 0.000 1.142 288 V CB -0.596 31.087 31.823 -0.232 0.000 0.754 288 V HN 0.596 nan 8.190 nan 0.000 0.484 289 N N 0.473 119.001 118.700 -0.287 0.000 2.396 289 N HA -0.106 4.941 4.740 0.511 0.000 0.180 289 N C 1.323 176.687 175.510 -0.243 0.000 1.028 289 N CA 1.318 54.218 53.050 -0.250 0.000 0.893 289 N CB -0.149 38.229 38.487 -0.181 0.000 0.967 289 N HN 0.528 nan 8.380 nan 0.000 0.440 290 D N 0.974 121.161 120.400 -0.354 0.000 2.178 290 D HA -0.053 4.893 4.640 0.511 0.000 0.201 290 D C 2.011 178.133 176.300 -0.296 0.000 0.980 290 D CA 0.606 54.293 54.000 -0.522 0.000 0.842 290 D CB 0.095 40.259 40.800 -1.060 0.000 0.948 290 D HN 0.332 nan 8.370 nan 0.000 0.472 291 I N 0.554 121.013 120.570 -0.185 0.000 2.270 291 I HA -0.145 4.331 4.170 0.511 0.000 0.239 291 I C 2.187 178.427 176.117 0.204 0.000 1.080 291 I CA 0.686 62.070 61.300 0.139 0.000 1.383 291 I CB -0.093 37.913 38.000 0.011 0.000 1.097 291 I HN -0.206 nan 8.210 nan 0.000 0.420 292 K N 0.771 121.084 120.400 -0.145 0.000 2.360 292 K HA -0.133 4.494 4.320 0.511 0.000 0.201 292 K C 0.926 177.612 176.600 0.143 0.000 1.046 292 K CA 0.940 57.076 56.287 -0.252 0.000 0.940 292 K CB -0.158 31.889 32.500 -0.756 0.000 0.748 292 K HN 0.275 nan 8.250 nan 0.000 0.465 293 N N -0.152 118.632 118.700 0.140 0.000 2.203 293 N HA -0.049 4.998 4.740 0.511 0.000 0.207 293 N C -0.361 175.313 175.510 0.274 0.000 1.130 293 N CA 0.062 53.220 53.050 0.179 0.000 0.861 293 N CB 0.276 38.797 38.487 0.056 0.000 1.005 293 N HN 0.223 nan 8.380 nan 0.000 0.507 294 H N 1.398 120.673 119.070 0.343 0.000 2.707 294 H HA 0.067 4.930 4.556 0.512 0.000 0.359 294 H C 0.700 176.241 175.328 0.355 0.000 1.113 294 H CA 0.413 56.691 56.048 0.384 0.000 1.422 294 H CB 1.372 31.439 29.762 0.510 0.000 1.443 294 H HN -0.214 nan 8.280 nan 0.000 0.591 295 K N 3.188 123.531 120.400 -0.094 0.000 2.059 295 K HA -0.231 4.396 4.320 0.511 0.000 0.212 295 K C 1.891 178.667 176.600 0.293 0.000 1.050 295 K CA 1.866 58.180 56.287 0.045 0.000 0.927 295 K CB -0.587 31.839 32.500 -0.123 0.000 0.714 295 K HN 0.621 nan 8.250 nan 0.000 0.447 296 W N 0.126 121.631 121.300 0.341 0.000 2.325 296 W HA -0.162 4.801 4.660 0.505 0.000 0.299 296 W C 1.288 177.811 176.519 0.006 0.000 1.215 296 W CA 1.393 58.779 57.345 0.069 0.000 1.244 296 W CB -0.301 29.083 29.460 -0.126 0.000 1.140 296 W HN 0.024 nan 8.180 nan 0.000 0.523 297 F N 0.241 120.345 119.950 0.256 0.000 2.797 297 F HA 0.191 5.022 4.527 0.507 0.000 0.302 297 F C 2.273 178.071 175.800 -0.003 0.000 1.130 297 F CA 0.672 58.702 58.000 0.049 0.000 1.387 297 F CB -1.149 38.065 39.000 0.357 0.000 1.107 297 F HN -0.069 nan 8.300 nan 0.000 0.577 298 A N -0.087 122.852 122.820 0.199 0.000 2.148 298 A HA -0.250 4.376 4.320 0.511 0.000 0.222 298 A C 2.171 179.767 177.584 0.020 0.000 1.161 298 A CA 2.302 54.407 52.037 0.113 0.000 0.662 298 A CB -1.197 17.851 19.000 0.079 0.000 0.799 298 A HN 0.401 nan 8.150 nan 0.000 0.466 299 T N -3.874 110.647 114.554 -0.055 0.000 3.044 299 T HA 0.132 4.789 4.350 0.511 0.000 0.250 299 T C 0.687 175.290 174.700 -0.161 0.000 1.081 299 T CA 0.585 62.622 62.100 -0.104 0.000 1.040 299 T CB -0.399 68.386 68.868 -0.139 0.000 0.962 299 T HN 0.239 nan 8.240 nan 0.000 0.506 300 T N 3.789 118.204 114.554 -0.232 0.000 2.834 300 T HA 0.226 4.883 4.350 0.511 0.000 0.298 300 T C -0.419 173.978 174.700 -0.506 0.000 0.966 300 T CA -0.272 61.547 62.100 -0.469 0.000 1.141 300 T CB 0.754 69.095 68.868 -0.879 0.000 0.905 300 T HN 0.191 nan 8.240 nan 0.000 0.535 301 D N 2.139 122.333 120.400 -0.344 0.000 2.485 301 D HA 0.201 5.148 4.640 0.511 0.000 0.221 301 D C 0.299 176.524 176.300 -0.124 0.000 1.112 301 D CA -0.962 52.942 54.000 -0.160 0.000 0.911 301 D CB 0.132 40.901 40.800 -0.052 0.000 1.019 301 D HN 0.602 nan 8.370 nan 0.000 0.516 302 W N 2.719 124.038 121.300 0.032 0.000 2.350 302 W HA -0.133 4.823 4.660 0.493 0.000 0.289 302 W C 1.764 178.335 176.519 0.087 0.000 1.215 302 W CA -0.109 57.263 57.345 0.046 0.000 1.236 302 W CB -0.345 29.118 29.460 0.005 0.000 1.130 302 W HN 0.400 nan 8.180 nan 0.000 0.541 303 I N 0.615 121.341 120.570 0.260 0.000 2.202 303 I HA -0.219 4.257 4.170 0.511 0.000 0.242 303 I C 2.626 178.841 176.117 0.163 0.000 1.091 303 I CA 1.796 63.211 61.300 0.192 0.000 1.368 303 I CB -1.363 36.710 38.000 0.121 0.000 1.058 303 I HN -0.029 nan 8.210 nan 0.000 0.410 304 A N 0.276 123.160 122.820 0.107 0.000 1.940 304 A HA -0.184 4.442 4.320 0.511 0.000 0.219 304 A C 2.391 180.040 177.584 0.109 0.000 1.176 304 A CA 1.647 53.728 52.037 0.073 0.000 0.631 304 A CB -0.894 18.131 19.000 0.043 0.000 0.814 304 A HN 0.412 nan 8.150 nan 0.000 0.446 305 I N -2.138 118.528 120.570 0.159 0.000 2.286 305 I HA -0.199 4.277 4.170 0.511 0.000 0.245 305 I C 2.439 178.749 176.117 0.321 0.000 1.104 305 I CA 1.486 62.932 61.300 0.244 0.000 1.397 305 I CB -0.382 37.715 38.000 0.163 0.000 1.072 305 I HN 0.564 nan 8.210 nan 0.000 0.417 306 Y N 2.012 122.417 120.300 0.175 0.000 2.352 306 Y HA -0.222 4.631 4.550 0.505 0.000 0.292 306 Y C 2.311 178.117 175.900 -0.157 0.000 1.136 306 Y CA 1.493 59.608 58.100 0.025 0.000 1.227 306 Y CB -0.285 38.130 38.460 -0.074 0.000 0.991 306 Y HN 0.229 nan 8.280 nan 0.000 0.545 307 Q N 0.085 119.744 119.800 -0.235 0.000 2.425 307 Q HA 0.083 4.730 4.340 0.511 0.000 0.204 307 Q C 0.134 175.944 176.000 -0.317 0.000 0.933 307 Q CA 0.393 55.992 55.803 -0.340 0.000 0.939 307 Q CB 0.190 28.842 28.738 -0.143 0.000 1.044 307 Q HN 0.360 nan 8.270 nan 0.000 0.513 308 R N 0.528 120.866 120.500 -0.271 0.000 3.532 308 R HA -0.176 4.470 4.340 0.511 0.000 0.284 308 R C 0.264 176.457 176.300 -0.179 0.000 1.140 308 R CA 1.108 56.934 56.100 -0.455 0.000 0.768 308 R CB -1.722 28.182 30.300 -0.660 0.000 1.252 308 R HN 0.335 nan 8.270 nan 0.000 0.454 309 K N -0.980 119.402 120.400 -0.030 0.000 2.440 309 K HA 0.238 4.865 4.320 0.511 0.000 0.206 309 K C 0.186 176.826 176.600 0.068 0.000 1.025 309 K CA -0.304 55.985 56.287 0.004 0.000 1.135 309 K CB 0.919 33.407 32.500 -0.021 0.000 0.856 309 K HN -0.015 nan 8.250 nan 0.000 0.502 310 V N 2.618 122.646 119.914 0.189 0.000 2.837 310 V HA 0.098 4.524 4.120 0.511 0.000 0.310 310 V C -0.313 175.827 176.094 0.075 0.000 1.059 310 V CA -0.868 61.527 62.300 0.159 0.000 1.004 310 V CB 1.547 33.527 31.823 0.262 0.000 1.045 310 V HN 0.373 nan 8.190 nan 0.000 0.465 311 E N 2.504 122.642 120.200 -0.103 0.000 2.292 311 E HA 0.432 5.089 4.350 0.511 0.000 0.265 311 E C -0.018 176.263 176.600 -0.532 0.000 1.093 311 E CA -0.032 56.228 56.400 -0.233 0.000 0.922 311 E CB 0.164 29.724 29.700 -0.233 0.000 1.001 311 E HN 0.724 nan 8.360 nan 0.000 0.444 312 A N 5.958 128.461 122.820 -0.528 0.000 2.396 312 A HA 0.223 4.850 4.320 0.511 0.000 0.279 312 A C -1.043 176.074 177.584 -0.779 0.000 1.165 312 A CA -1.269 50.198 52.037 -0.950 0.000 0.824 312 A CB 0.145 18.853 19.000 -0.486 0.000 1.100 312 A HN 0.588 nan 8.150 nan 0.000 0.516 313 P HA -0.102 nan 4.420 nan 0.000 0.219 313 P C -0.033 176.930 177.300 -0.561 0.000 1.146 313 P CA 1.295 63.926 63.100 -0.781 0.000 0.808 313 P CB 0.019 31.087 31.700 -1.052 0.000 0.779 314 F N -0.007 119.564 119.950 -0.632 0.000 2.608 314 F HA 0.533 5.360 4.527 0.499 0.000 0.309 314 F C -1.728 173.937 175.800 -0.225 0.000 1.103 314 F CA -1.404 56.373 58.000 -0.372 0.000 0.954 314 F CB 1.557 40.370 39.000 -0.311 0.000 1.267 314 F HN -0.367 nan 8.300 nan 0.000 0.444 315 I N 7.031 126.959 120.570 -1.070 0.000 2.493 315 I HA 0.268 4.745 4.170 0.511 0.000 0.279 315 I C -2.529 172.962 176.117 -1.044 0.000 1.045 315 I CA -1.661 59.162 61.300 -0.796 0.000 1.106 315 I CB 1.853 39.621 38.000 -0.387 0.000 1.216 315 I HN 0.370 nan 8.210 nan 0.000 0.459 316 P HA 0.176 nan 4.420 nan 0.000 0.271 316 P C -0.619 176.588 177.300 -0.155 0.000 1.226 316 P CA -0.336 62.478 63.100 -0.476 0.000 0.765 316 P CB 1.413 33.084 31.700 -0.048 0.000 0.835 317 K N 3.644 124.017 120.400 -0.045 0.000 2.130 317 K HA 0.551 5.178 4.320 0.511 0.000 0.268 317 K C -0.401 176.347 176.600 0.248 0.000 0.983 317 K CA -0.569 55.779 56.287 0.103 0.000 0.893 317 K CB 0.229 32.751 32.500 0.037 0.000 1.066 317 K HN 0.417 nan 8.250 nan 0.000 0.450 318 F N -0.015 119.944 119.950 0.016 0.000 2.611 318 F HA 0.639 5.484 4.527 0.529 0.000 0.324 318 F C -0.886 174.940 175.800 0.043 0.000 1.061 318 F CA -1.547 56.483 58.000 0.051 0.000 0.954 318 F CB 1.087 40.138 39.000 0.085 0.000 1.301 318 F HN 0.261 nan 8.300 nan 0.000 0.482 319 K N 2.104 122.323 120.400 -0.301 0.000 2.598 319 K HA 0.624 5.251 4.320 0.511 0.000 0.226 319 K C -0.021 176.295 176.600 -0.473 0.000 1.156 319 K CA 0.031 56.094 56.287 -0.374 0.000 1.122 319 K CB 0.401 32.818 32.500 -0.137 0.000 1.739 319 K HN 1.253 nan 8.250 nan 0.000 0.472 320 G N 2.047 110.283 108.800 -0.939 0.000 2.699 320 G HA2 -0.142 4.125 3.960 0.511 0.000 0.686 320 G HA3 -0.142 4.125 3.960 0.511 0.000 0.686 320 G C -2.842 171.951 174.900 -0.179 0.000 1.301 320 G CA -1.325 43.462 45.100 -0.521 0.000 0.816 320 G HN 0.221 nan 8.290 nan 0.000 0.595 321 P HA 0.328 nan 4.420 nan 0.000 0.266 321 P C 1.218 178.434 177.300 -0.141 0.000 1.195 321 P CA 1.859 65.036 63.100 0.129 0.000 0.768 321 P CB 0.667 32.466 31.700 0.166 0.000 0.838 322 G N 1.600 110.101 108.800 -0.498 0.000 2.184 322 G HA2 -0.257 4.009 3.960 0.511 0.000 0.264 322 G HA3 -0.257 4.009 3.960 0.511 0.000 0.264 322 G C 0.108 174.939 174.900 -0.115 0.000 0.975 322 G CA 0.410 45.139 45.100 -0.619 0.000 0.642 322 G HN 0.724 nan 8.290 nan 0.000 0.536 323 D N 1.127 121.610 120.400 0.138 0.000 2.371 323 D HA 0.477 5.424 4.640 0.511 0.000 0.256 323 D C 1.274 177.811 176.300 0.395 0.000 1.193 323 D CA 0.810 54.956 54.000 0.243 0.000 0.881 323 D CB 0.590 41.554 40.800 0.273 0.000 1.143 323 D HN 0.329 nan 8.370 nan 0.000 0.473 324 T N -0.110 114.640 114.554 0.327 0.000 3.374 324 T HA 0.164 4.821 4.350 0.511 0.000 0.267 324 T C 0.967 175.918 174.700 0.419 0.000 0.996 324 T CA -0.274 62.115 62.100 0.481 0.000 0.977 324 T CB -0.347 68.700 68.868 0.298 0.000 1.149 324 T HN 0.219 nan 8.240 nan 0.000 0.517 325 S N 0.499 116.389 115.700 0.317 0.000 2.575 325 S HA 0.102 4.879 4.470 0.511 0.000 0.215 325 S C 1.112 175.800 174.600 0.146 0.000 0.966 325 S CA -0.443 57.881 58.200 0.207 0.000 0.911 325 S CB -0.424 62.868 63.200 0.152 0.000 0.780 325 S HN 0.563 nan 8.310 nan 0.000 0.514 326 N N 0.340 119.101 118.700 0.102 0.000 2.270 326 N HA 0.262 5.309 4.740 0.511 0.000 0.198 326 N C -1.214 174.051 175.510 -0.409 0.000 1.117 326 N CA 0.173 53.121 53.050 -0.171 0.000 0.845 326 N CB 0.293 38.629 38.487 -0.251 0.000 0.980 326 N HN 0.376 nan 8.380 nan 0.000 0.486 327 F N 0.788 120.811 119.950 0.122 0.000 2.546 327 F HA 0.317 5.144 4.527 0.501 0.000 0.320 327 F C 0.592 176.443 175.800 0.085 0.000 1.076 327 F CA -1.143 56.939 58.000 0.136 0.000 0.928 327 F CB 1.142 40.265 39.000 0.205 0.000 1.189 327 F HN -0.235 nan 8.300 nan 0.000 0.465 328 D N 1.021 121.553 120.400 0.220 0.000 2.360 328 D HA 0.102 5.048 4.640 0.511 0.000 0.242 328 D C -0.503 175.692 176.300 -0.175 0.000 1.184 328 D CA 0.023 54.002 54.000 -0.036 0.000 0.930 328 D CB 0.661 41.360 40.800 -0.169 0.000 1.161 328 D HN 0.396 nan 8.370 nan 0.000 0.447 329 D N 0.125 120.377 120.400 -0.245 0.000 2.264 329 D HA 0.261 5.207 4.640 0.511 0.000 0.249 329 D C -0.456 175.583 176.300 -0.435 0.000 1.070 329 D CA 0.099 53.990 54.000 -0.182 0.000 0.912 329 D CB 0.848 41.610 40.800 -0.063 0.000 1.193 329 D HN 0.246 nan 8.370 nan 0.000 0.427 330 Y N -0.072 120.263 120.300 0.058 0.000 2.512 330 Y HA 0.152 5.008 4.550 0.509 0.000 0.348 330 Y C 0.181 176.102 175.900 0.036 0.000 0.990 330 Y CA -1.245 56.881 58.100 0.043 0.000 1.033 330 Y CB 1.357 39.839 38.460 0.038 0.000 1.259 330 Y HN 0.249 nan 8.280 nan 0.000 0.461 331 E N 0.574 120.881 120.200 0.178 0.000 2.398 331 E HA 0.163 4.820 4.350 0.511 0.000 0.263 331 E C -1.055 175.611 176.600 0.109 0.000 1.046 331 E CA -0.377 56.089 56.400 0.110 0.000 0.908 331 E CB 0.549 30.299 29.700 0.084 0.000 0.963 331 E HN 0.243 nan 8.360 nan 0.000 0.431 332 E N 2.127 122.376 120.200 0.081 0.000 2.130 332 E HA 0.173 4.829 4.350 0.511 0.000 0.284 332 E C -0.734 175.898 176.600 0.053 0.000 1.018 332 E CA -0.405 56.036 56.400 0.069 0.000 0.817 332 E CB 1.176 30.914 29.700 0.063 0.000 1.078 332 E HN 0.600 nan 8.360 nan 0.000 0.396 333 E N 2.038 122.266 120.200 0.046 0.000 2.248 333 E HA 0.130 4.786 4.350 0.511 0.000 0.272 333 E C -0.606 176.016 176.600 0.037 0.000 1.008 333 E CA -0.631 55.791 56.400 0.036 0.000 0.856 333 E CB 0.809 30.526 29.700 0.027 0.000 1.120 333 E HN 0.159 nan 8.360 nan 0.000 0.397 334 E N 2.741 122.963 120.200 0.036 0.000 2.231 334 E HA 0.214 4.871 4.350 0.511 0.000 0.277 334 E C -0.097 176.528 176.600 0.042 0.000 0.999 334 E CA -0.631 55.793 56.400 0.040 0.000 0.827 334 E CB 0.825 30.547 29.700 0.037 0.000 1.101 334 E HN 0.447 nan 8.360 nan 0.000 0.393 335 I N 3.342 123.944 120.570 0.054 0.000 2.517 335 I HA 0.005 4.481 4.170 0.511 0.000 0.285 335 I C 0.834 176.986 176.117 0.058 0.000 1.106 335 I CA 0.171 61.510 61.300 0.066 0.000 1.402 335 I CB -0.293 37.769 38.000 0.104 0.000 1.399 335 I HN 0.269 nan 8.210 nan 0.000 0.535 336 R N 5.714 126.242 120.500 0.047 0.000 2.437 336 R HA 0.720 5.367 4.340 0.511 0.000 0.310 336 R C -1.426 174.899 176.300 0.042 0.000 0.955 336 R CA -0.795 55.328 56.100 0.039 0.000 0.851 336 R CB 1.583 31.898 30.300 0.025 0.000 1.161 336 R HN 0.259 nan 8.270 nan 0.000 0.446 337 V N 1.980 121.924 119.914 0.050 0.000 2.376 337 V HA 0.181 4.607 4.120 0.511 0.000 0.287 337 V C 0.496 176.613 176.094 0.038 0.000 1.015 337 V CA -0.757 61.576 62.300 0.055 0.000 0.834 337 V CB 1.498 33.373 31.823 0.087 0.000 1.001 337 V HN 0.926 nan 8.190 nan 0.000 0.428 338 S N 3.490 119.207 115.700 0.027 0.000 2.569 338 S HA 0.227 5.004 4.470 0.511 0.000 0.274 338 S C 1.182 175.796 174.600 0.024 0.000 1.353 338 S CA -0.116 58.097 58.200 0.021 0.000 1.023 338 S CB 0.355 63.563 63.200 0.014 0.000 0.876 338 S HN 0.542 nan 8.310 nan 0.000 0.540 339 I N 1.936 122.518 120.570 0.020 0.000 3.251 339 I HA 0.095 4.571 4.170 0.511 0.000 0.277 339 I C 0.469 176.598 176.117 0.019 0.000 1.268 339 I CA 0.253 61.565 61.300 0.019 0.000 1.449 339 I CB -0.266 37.742 38.000 0.015 0.000 1.083 339 I HN 0.403 nan 8.210 nan 0.000 0.464 340 N N 2.414 121.125 118.700 0.019 0.000 2.407 340 N HA 0.155 5.202 4.740 0.511 0.000 0.277 340 N C -0.555 174.968 175.510 0.021 0.000 0.995 340 N CA -0.371 52.691 53.050 0.019 0.000 0.903 340 N CB 1.875 40.371 38.487 0.015 0.000 1.218 340 N HN 0.191 nan 8.380 nan 0.000 0.487 341 E N 2.028 122.244 120.200 0.026 0.000 2.529 341 E HA -0.115 4.542 4.350 0.511 0.000 0.259 341 E C 0.337 176.952 176.600 0.026 0.000 0.966 341 E CA 0.165 56.583 56.400 0.031 0.000 0.937 341 E CB 0.589 30.312 29.700 0.039 0.000 0.923 341 E HN 0.280 nan 8.360 nan 0.000 0.468 342 K N 3.014 123.426 120.400 0.019 0.000 2.063 342 K HA 0.075 4.701 4.320 0.511 0.000 0.204 342 K C 0.679 177.306 176.600 0.044 0.000 1.039 342 K CA 0.750 57.048 56.287 0.019 0.000 0.957 342 K CB 0.042 32.539 32.500 -0.005 0.000 0.764 342 K HN 0.519 nan 8.250 nan 0.000 0.447 343 C N 1.296 120.644 119.300 0.080 0.000 2.975 343 C HA 0.363 5.130 4.460 0.511 0.000 0.234 343 C C 1.739 176.831 174.990 0.170 0.000 1.666 343 C CA -1.086 58.018 59.018 0.143 0.000 1.534 343 C CB -0.512 27.386 27.740 0.263 0.000 2.642 343 C HN 0.562 nan 8.230 nan 0.000 0.516 344 G N 3.097 111.959 108.800 0.103 0.000 2.719 344 G HA2 -0.325 3.941 3.960 0.511 0.000 0.219 344 G HA3 -0.325 3.941 3.960 0.511 0.000 0.219 344 G C 1.815 176.762 174.900 0.078 0.000 1.234 344 G CA 1.551 46.707 45.100 0.093 0.000 0.788 344 G HN 0.611 nan 8.290 nan 0.000 0.619 345 K N 0.716 121.136 120.400 0.032 0.000 2.063 345 K HA -0.094 4.532 4.320 0.511 0.000 0.208 345 K C 2.135 178.698 176.600 -0.061 0.000 1.048 345 K CA 1.767 58.051 56.287 -0.006 0.000 0.928 345 K CB -0.651 31.838 32.500 -0.020 0.000 0.713 345 K HN 0.346 nan 8.250 nan 0.000 0.442 346 E N 0.392 120.520 120.200 -0.119 0.000 2.160 346 E HA -0.102 4.554 4.350 0.511 0.000 0.195 346 E C 1.161 177.422 176.600 -0.564 0.000 0.991 346 E CA 1.221 57.403 56.400 -0.363 0.000 0.810 346 E CB -0.265 29.140 29.700 -0.493 0.000 0.742 346 E HN 0.393 nan 8.360 nan 0.000 0.466 347 F N -0.367 119.579 119.950 -0.007 0.000 2.654 347 F HA 0.183 5.016 4.527 0.510 0.000 0.303 347 F C 1.696 177.543 175.800 0.079 0.000 1.099 347 F CA -0.020 57.995 58.000 0.025 0.000 1.270 347 F CB 0.105 39.077 39.000 -0.047 0.000 1.024 347 F HN -0.071 nan 8.300 nan 0.000 0.548 348 S N 0.262 116.042 115.700 0.133 0.000 2.420 348 S HA -0.289 4.488 4.470 0.511 0.000 0.237 348 S C 1.673 176.343 174.600 0.116 0.000 1.023 348 S CA 1.676 59.946 58.200 0.117 0.000 0.991 348 S CB -0.652 62.582 63.200 0.056 0.000 0.792 348 S HN 0.716 nan 8.310 nan 0.000 0.488 349 E N -0.429 119.834 120.200 0.105 0.000 2.478 349 E HA 0.175 4.832 4.350 0.511 0.000 0.194 349 E C 0.547 177.204 176.600 0.094 0.000 1.045 349 E CA -0.493 55.944 56.400 0.063 0.000 0.868 349 E CB -0.228 29.473 29.700 0.003 0.000 0.885 349 E HN 0.545 nan 8.360 nan 0.000 0.505 350 F N 0.000 119.994 119.950 0.074 0.000 2.286 350 F HA 0.000 4.833 4.527 0.510 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.081 39.000 0.135 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574