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 2pva_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSLSIRTTDD KSLFARTMDF TMEPDSKVII VPRNYGIRLL EKENVVINNS DATA SEQUENCE YAFVGMGSTD ITSPVLYDGV NEKGLMGAML YYATFATYAD EPKKGTTGIN DATA SEQUENCE PVYVISQVLG NCVTVDDVIE KLTSYTLLNE ANIILGFAPP LHYTFTDASG DATA SEQUENCE ESIVIEPDKT GITIHRKTIG VMTNSPGYEW HQTNLRAYIG VTPNPPQDIM DATA SEQUENCE MGDLDLTPFG QGAGGLGLPG DFTPSARFLR VAYWKKYTEK AKNETEGVTN DATA SEQUENCE LFHILSSVNI PKGVVLTNEG KTDYTIYTSA MCAQSKNYYF KLYDNSRISA DATA SEQUENCE VSLMAENLNS QDLITFEWDR KQDIKQLNQV N 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.552 174.600 -0.081 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 3 S N 1.032 116.673 115.700 -0.098 0.000 2.570 3 S HA 0.944 5.414 4.470 -0.000 0.000 0.270 3 S C -1.193 173.331 174.600 -0.127 0.000 1.149 3 S CA -1.002 57.094 58.200 -0.174 0.000 0.837 3 S CB 1.548 64.696 63.200 -0.087 0.000 1.124 3 S HN 1.638 nan 8.310 nan 0.000 0.465 4 L N -1.522 119.603 121.223 -0.163 0.000 2.720 4 L HA 0.976 5.316 4.340 -0.000 0.000 0.261 4 L C -1.373 175.521 176.870 0.039 0.000 1.046 4 L CA -0.971 53.841 54.840 -0.048 0.000 0.886 4 L CB 1.637 43.644 42.059 -0.086 0.000 1.493 4 L HN 0.940 nan 8.230 nan 0.000 0.407 5 S N 0.592 116.353 115.700 0.102 0.000 2.547 5 S HA 0.871 5.341 4.470 -0.000 0.000 0.281 5 S C -0.660 173.970 174.600 0.049 0.000 1.118 5 S CA -0.620 57.664 58.200 0.140 0.000 0.947 5 S CB 1.665 64.995 63.200 0.216 0.000 1.053 5 S HN 0.935 nan 8.310 nan 0.000 0.482 6 I N -1.039 119.548 120.570 0.028 0.000 3.067 6 I HA 0.942 5.112 4.170 -0.000 0.000 0.312 6 I C -0.653 175.468 176.117 0.006 0.000 1.073 6 I CA -1.378 59.923 61.300 0.003 0.000 1.016 6 I CB 1.722 39.711 38.000 -0.018 0.000 1.227 6 I HN 0.659 nan 8.210 nan 0.000 0.456 7 R N 1.297 121.795 120.500 -0.002 0.000 2.513 7 R HA 0.627 4.967 4.340 -0.000 0.000 0.301 7 R C -0.516 175.779 176.300 -0.009 0.000 0.968 7 R CA -0.055 56.045 56.100 -0.001 0.000 0.872 7 R CB 1.426 31.727 30.300 0.002 0.000 1.177 7 R HN 1.022 nan 8.270 nan 0.000 0.444 8 T N -0.273 114.274 114.554 -0.011 0.000 2.810 8 T HA 0.150 4.500 4.350 -0.000 0.000 0.277 8 T C 0.859 175.553 174.700 -0.011 0.000 0.973 8 T CA -0.338 61.751 62.100 -0.017 0.000 0.949 8 T CB 1.184 70.038 68.868 -0.023 0.000 1.075 8 T HN 0.451 nan 8.240 nan 0.000 0.537 9 T N 0.865 115.411 114.554 -0.012 0.000 3.085 9 T HA 0.022 4.371 4.350 -0.000 0.000 0.263 9 T C 0.775 175.471 174.700 -0.006 0.000 1.127 9 T CA 0.989 63.084 62.100 -0.009 0.000 1.103 9 T CB -0.480 68.382 68.868 -0.010 0.000 0.921 9 T HN 0.850 nan 8.240 nan 0.000 0.510 10 D N 0.727 121.123 120.400 -0.006 0.000 2.615 10 D HA 0.072 4.712 4.640 -0.000 0.000 0.236 10 D C -0.325 175.974 176.300 -0.001 0.000 1.233 10 D CA -0.342 53.656 54.000 -0.003 0.000 0.829 10 D CB -0.487 40.311 40.800 -0.004 0.000 1.024 10 D HN 0.098 nan 8.370 nan 0.000 0.490 11 D N -0.074 120.325 120.400 -0.001 0.000 2.708 11 D HA -0.213 4.427 4.640 -0.000 0.000 0.236 11 D C -0.310 175.993 176.300 0.005 0.000 1.146 11 D CA 0.848 54.849 54.000 0.002 0.000 0.662 11 D CB -1.057 39.744 40.800 0.002 0.000 1.059 11 D HN 0.412 nan 8.370 nan 0.000 0.428 12 K N -0.031 120.371 120.400 0.004 0.000 2.164 12 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 12 K C -0.272 176.336 176.600 0.013 0.000 0.951 12 K CA -0.347 55.946 56.287 0.010 0.000 0.844 12 K CB 1.549 34.055 32.500 0.010 0.000 1.099 12 K HN -0.138 nan 8.250 nan 0.000 0.435 13 S N 2.436 118.151 115.700 0.024 0.000 2.462 13 S HA 0.583 5.053 4.470 -0.000 0.000 0.294 13 S C -1.179 173.454 174.600 0.054 0.000 1.144 13 S CA -0.662 57.559 58.200 0.034 0.000 1.088 13 S CB 0.414 63.636 63.200 0.037 0.000 1.009 13 S HN 0.295 nan 8.310 nan 0.000 0.484 14 L N 3.196 124.453 121.223 0.058 0.000 2.388 14 L HA 0.686 5.026 4.340 -0.000 0.000 0.264 14 L C -0.911 176.049 176.870 0.150 0.000 0.998 14 L CA -0.477 54.409 54.840 0.076 0.000 0.817 14 L CB 1.604 43.657 42.059 -0.010 0.000 1.338 14 L HN 0.648 nan 8.230 nan 0.000 0.414 15 F N 1.817 121.774 119.950 0.011 0.000 2.551 15 F HA 0.899 5.426 4.527 -0.000 0.000 0.316 15 F C -0.739 175.079 175.800 0.031 0.000 1.089 15 F CA -0.577 57.433 58.000 0.018 0.000 0.915 15 F CB 1.754 40.775 39.000 0.035 0.000 1.186 15 F HN 0.539 nan 8.300 nan 0.000 0.456 16 A N 4.801 127.134 122.820 -0.812 0.000 2.515 16 A HA 0.941 5.261 4.320 -0.000 0.000 0.298 16 A C -1.488 175.628 177.584 -0.780 0.000 1.059 16 A CA -0.893 50.811 52.037 -0.556 0.000 0.698 16 A CB 1.851 20.744 19.000 -0.179 0.000 1.289 16 A HN 0.969 nan 8.150 nan 0.000 0.404 17 R N -0.695 119.571 120.500 -0.391 0.000 2.710 17 R HA 0.792 5.132 4.340 -0.000 0.000 0.270 17 R C -0.730 175.461 176.300 -0.182 0.000 1.021 17 R CA 0.061 55.990 56.100 -0.284 0.000 0.889 17 R CB 0.606 30.783 30.300 -0.204 0.000 1.243 17 R HN 0.854 nan 8.270 nan 0.000 0.464 18 T N -0.790 113.645 114.554 -0.197 0.000 2.918 18 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 18 T C -0.086 174.414 174.700 -0.333 0.000 1.026 18 T CA -0.909 61.034 62.100 -0.263 0.000 1.031 18 T CB 1.242 70.006 68.868 -0.174 0.000 1.046 18 T HN 0.452 nan 8.240 nan 0.000 0.479 19 M N 3.012 122.302 119.600 -0.517 0.000 2.125 19 M HA 0.350 4.830 4.480 -0.000 0.000 0.321 19 M C -1.605 174.514 176.300 -0.300 0.000 0.983 19 M CA -0.488 54.534 55.300 -0.462 0.000 0.934 19 M CB 1.402 33.528 32.600 -0.790 0.000 1.542 19 M HN 0.749 nan 8.290 nan 0.000 0.424 20 D N 4.396 124.688 120.400 -0.179 0.000 2.278 20 D HA 0.655 5.295 4.640 -0.000 0.000 0.245 20 D C -1.174 175.093 176.300 -0.055 0.000 1.052 20 D CA 0.121 54.020 54.000 -0.169 0.000 0.834 20 D CB 2.190 42.914 40.800 -0.127 0.000 1.194 20 D HN 0.389 nan 8.370 nan 0.000 0.481 21 F N -0.310 119.412 119.950 -0.379 0.000 2.773 21 F HA 0.181 4.708 4.527 -0.000 0.000 0.314 21 F C 0.872 176.498 175.800 -0.290 0.000 1.160 21 F CA -0.697 57.112 58.000 -0.317 0.000 0.920 21 F CB 1.476 40.312 39.000 -0.274 0.000 1.323 21 F HN 0.188 nan 8.300 nan 0.000 0.457 22 T N -0.561 113.614 114.554 -0.632 0.000 3.086 22 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 22 T C 0.070 174.722 174.700 -0.080 0.000 1.074 22 T CA 0.580 62.488 62.100 -0.320 0.000 0.988 22 T CB -0.364 68.257 68.868 -0.413 0.000 0.988 22 T HN 0.550 nan 8.240 nan 0.000 0.530 23 M N -0.928 118.688 119.600 0.027 0.000 2.721 23 M HA 0.636 5.116 4.480 -0.000 0.000 0.271 23 M C -2.057 174.361 176.300 0.196 0.000 1.259 23 M CA -0.897 54.489 55.300 0.143 0.000 0.835 23 M CB 1.991 34.680 32.600 0.149 0.000 1.689 23 M HN -0.267 nan 8.290 nan 0.000 0.470 24 E N 2.475 122.776 120.200 0.168 0.000 2.256 24 E HA 0.398 4.748 4.350 -0.000 0.000 0.243 24 E C -2.503 174.150 176.600 0.088 0.000 0.925 24 E CA -1.718 54.779 56.400 0.160 0.000 0.748 24 E CB 0.973 30.803 29.700 0.218 0.000 1.206 24 E HN 0.490 nan 8.360 nan 0.000 0.428 25 P HA 0.024 nan 4.420 nan 0.000 0.271 25 P C -0.246 177.024 177.300 -0.049 0.000 1.216 25 P CA -0.371 62.737 63.100 0.014 0.000 0.776 25 P CB 0.693 32.397 31.700 0.005 0.000 0.881 26 D N 1.308 121.661 120.400 -0.079 0.000 2.554 26 D HA 0.065 4.705 4.640 -0.000 0.000 0.251 26 D C -0.595 175.560 176.300 -0.241 0.000 1.213 26 D CA 0.890 54.787 54.000 -0.173 0.000 0.900 26 D CB 0.003 40.727 40.800 -0.127 0.000 1.135 26 D HN 0.144 nan 8.370 nan 0.000 0.522 27 S N 3.238 118.634 115.700 -0.507 0.000 2.599 27 S HA 0.778 5.248 4.470 -0.000 0.000 0.294 27 S C -0.658 173.391 174.600 -0.918 0.000 1.094 27 S CA -1.007 56.849 58.200 -0.574 0.000 0.931 27 S CB 2.091 65.041 63.200 -0.418 0.000 1.093 27 S HN 0.609 nan 8.310 nan 0.000 0.488 28 K N -0.710 119.355 120.400 -0.557 0.000 2.658 28 K HA 0.408 4.728 4.320 -0.000 0.000 0.293 28 K C -1.377 175.089 176.600 -0.223 0.000 1.026 28 K CA -0.769 55.275 56.287 -0.406 0.000 0.871 28 K CB 0.791 33.118 32.500 -0.288 0.000 1.524 28 K HN 0.517 nan 8.250 nan 0.000 0.400 29 V N 1.840 121.673 119.914 -0.134 0.000 2.455 29 V HA 0.397 4.517 4.120 -0.000 0.000 0.273 29 V C -0.477 175.559 176.094 -0.098 0.000 1.045 29 V CA -0.582 61.598 62.300 -0.200 0.000 0.976 29 V CB -0.077 31.601 31.823 -0.242 0.000 0.993 29 V HN 0.536 nan 8.190 nan 0.000 0.475 30 I N 7.405 127.861 120.570 -0.190 0.000 2.377 30 I HA 0.470 4.640 4.170 -0.000 0.000 0.293 30 I C 0.104 176.111 176.117 -0.183 0.000 0.987 30 I CA -0.877 60.317 61.300 -0.176 0.000 1.185 30 I CB 1.260 39.128 38.000 -0.221 0.000 1.341 30 I HN 0.559 nan 8.210 nan 0.000 0.455 31 I N 6.311 126.787 120.570 -0.157 0.000 2.330 31 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 31 I C -0.092 175.818 176.117 -0.345 0.000 1.025 31 I CA -0.706 60.484 61.300 -0.184 0.000 1.197 31 I CB 1.750 39.723 38.000 -0.045 0.000 1.358 31 I HN 0.388 nan 8.210 nan 0.000 0.467 32 V N 9.212 128.767 119.914 -0.599 0.000 2.383 32 V HA 0.605 4.725 4.120 -0.000 0.000 0.275 32 V C -2.301 173.479 176.094 -0.523 0.000 1.036 32 V CA -1.843 60.036 62.300 -0.702 0.000 0.889 32 V CB 1.378 32.675 31.823 -0.876 0.000 0.985 32 V HN 0.463 nan 8.190 nan 0.000 0.459 33 P HA 0.293 nan 4.420 nan 0.000 0.276 33 P C -0.477 176.791 177.300 -0.054 0.000 1.244 33 P CA -0.488 62.537 63.100 -0.126 0.000 0.801 33 P CB 0.746 32.416 31.700 -0.050 0.000 1.006 34 R N 1.344 121.841 120.500 -0.005 0.000 2.758 34 R HA 0.001 4.341 4.340 -0.000 0.000 0.263 34 R C 0.730 177.050 176.300 0.034 0.000 1.010 34 R CA 0.291 56.405 56.100 0.023 0.000 1.114 34 R CB -0.601 29.710 30.300 0.019 0.000 0.985 34 R HN 0.525 nan 8.270 nan 0.000 0.439 35 N N 0.487 119.204 118.700 0.027 0.000 2.735 35 N HA -0.277 4.463 4.740 -0.000 0.000 0.248 35 N C -0.207 175.327 175.510 0.040 0.000 1.083 35 N CA 1.188 54.248 53.050 0.015 0.000 0.703 35 N CB -1.315 37.166 38.487 -0.011 0.000 1.005 35 N HN 0.665 nan 8.380 nan 0.000 0.550 36 Y N 0.468 120.738 120.300 -0.050 0.000 2.343 36 Y HA 0.264 4.814 4.550 -0.000 0.000 0.294 36 Y C 1.428 177.298 175.900 -0.050 0.000 1.122 36 Y CA 1.691 59.756 58.100 -0.057 0.000 1.173 36 Y CB 0.329 38.742 38.460 -0.079 0.000 1.077 36 Y HN 0.349 nan 8.280 nan 0.000 0.542 37 G N 1.970 110.830 108.800 0.100 0.000 3.322 37 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 37 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 37 G C -1.265 173.676 174.900 0.068 0.000 1.015 37 G CA -0.328 44.782 45.100 0.017 0.000 0.826 37 G HN 0.200 nan 8.290 nan 0.000 0.538 38 I N 2.815 123.399 120.570 0.024 0.000 2.412 38 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 38 I C 1.092 177.083 176.117 -0.210 0.000 0.987 38 I CA -1.199 60.059 61.300 -0.069 0.000 1.180 38 I CB 1.457 39.424 38.000 -0.055 0.000 1.340 38 I HN 0.514 nan 8.210 nan 0.000 0.455 39 R N 3.630 123.904 120.500 -0.377 0.000 2.726 39 R HA 0.324 4.664 4.340 -0.000 0.000 0.272 39 R C 0.835 176.847 176.300 -0.480 0.000 1.097 39 R CA -0.312 55.556 56.100 -0.385 0.000 1.198 39 R CB 1.000 31.078 30.300 -0.369 0.000 1.114 39 R HN 0.591 nan 8.270 nan 0.000 0.550 40 L N 0.542 121.614 121.223 -0.253 0.000 2.362 40 L HA 0.225 4.565 4.340 -0.000 0.000 0.204 40 L C 0.347 177.202 176.870 -0.025 0.000 1.060 40 L CA 0.658 55.392 54.840 -0.176 0.000 0.827 40 L CB 0.240 42.226 42.059 -0.122 0.000 1.027 40 L HN 0.287 nan 8.230 nan 0.000 0.474 41 L N -1.443 119.783 121.223 0.005 0.000 2.350 41 L HA 0.303 4.643 4.340 -0.000 0.000 0.260 41 L C 0.714 177.656 176.870 0.121 0.000 1.015 41 L CA -0.615 54.285 54.840 0.099 0.000 0.821 41 L CB 1.887 43.972 42.059 0.044 0.000 1.370 41 L HN -0.208 nan 8.230 nan 0.000 0.416 42 E N 0.526 120.818 120.200 0.154 0.000 2.208 42 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 42 E C 1.078 177.716 176.600 0.064 0.000 0.988 42 E CA 0.992 57.467 56.400 0.124 0.000 0.828 42 E CB 0.280 30.039 29.700 0.098 0.000 0.763 42 E HN 0.393 nan 8.360 nan 0.000 0.478 43 K N 0.269 120.698 120.400 0.048 0.000 2.352 43 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 43 K C 0.316 176.929 176.600 0.022 0.000 1.038 43 K CA 0.121 56.427 56.287 0.032 0.000 1.023 43 K CB 0.622 33.140 32.500 0.030 0.000 0.840 43 K HN -0.068 nan 8.250 nan 0.000 0.519 44 E N 1.015 121.227 120.200 0.019 0.000 2.191 44 E HA 0.152 4.502 4.350 -0.000 0.000 0.278 44 E C -0.080 176.517 176.600 -0.005 0.000 0.972 44 E CA -0.161 56.243 56.400 0.007 0.000 0.804 44 E CB 1.202 30.906 29.700 0.006 0.000 1.110 44 E HN -0.111 nan 8.360 nan 0.000 0.394 45 N N 0.911 119.605 118.700 -0.011 0.000 2.383 45 N HA 0.059 4.799 4.740 -0.000 0.000 0.192 45 N C -0.796 174.694 175.510 -0.034 0.000 1.141 45 N CA 0.034 53.070 53.050 -0.023 0.000 0.851 45 N CB 0.432 38.907 38.487 -0.020 0.000 0.976 45 N HN 0.164 nan 8.380 nan 0.000 0.465 46 V N 1.571 121.467 119.914 -0.030 0.000 2.529 46 V HA 0.074 4.194 4.120 -0.000 0.000 0.292 46 V C 0.325 176.387 176.094 -0.054 0.000 1.028 46 V CA -0.413 61.868 62.300 -0.032 0.000 1.074 46 V CB 0.672 32.485 31.823 -0.017 0.000 0.958 46 V HN 0.028 nan 8.190 nan 0.000 0.481 47 V N 5.722 125.602 119.914 -0.057 0.000 2.487 47 V HA 0.609 4.729 4.120 -0.000 0.000 0.298 47 V C -0.380 175.682 176.094 -0.053 0.000 1.028 47 V CA -0.759 61.496 62.300 -0.075 0.000 0.860 47 V CB 1.689 33.458 31.823 -0.089 0.000 0.991 47 V HN 0.582 nan 8.190 nan 0.000 0.427 48 I N 4.068 124.611 120.570 -0.046 0.000 2.581 48 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 48 I C 0.426 176.532 176.117 -0.017 0.000 1.047 48 I CA 0.017 61.306 61.300 -0.018 0.000 1.374 48 I CB 0.920 38.926 38.000 0.011 0.000 1.423 48 I HN 0.857 nan 8.210 nan 0.000 0.549 49 N N 4.825 123.514 118.700 -0.019 0.000 2.499 49 N HA 0.136 4.876 4.740 -0.000 0.000 0.281 49 N C -0.522 174.983 175.510 -0.009 0.000 1.098 49 N CA -0.427 52.611 53.050 -0.019 0.000 0.979 49 N CB 0.627 39.092 38.487 -0.037 0.000 1.121 49 N HN 0.597 nan 8.380 nan 0.000 0.466 50 N N 1.599 120.312 118.700 0.022 0.000 2.438 50 N HA 0.135 4.875 4.740 -0.000 0.000 0.282 50 N C -0.291 175.189 175.510 -0.049 0.000 1.037 50 N CA -0.428 52.644 53.050 0.037 0.000 0.942 50 N CB 1.557 40.147 38.487 0.172 0.000 1.136 50 N HN 0.375 nan 8.380 nan 0.000 0.481 51 S N 1.423 117.001 115.700 -0.203 0.000 2.395 51 S HA -0.001 4.468 4.470 -0.000 0.000 0.225 51 S C -0.092 174.263 174.600 -0.409 0.000 1.027 51 S CA 0.802 58.737 58.200 -0.442 0.000 0.965 51 S CB -0.360 62.312 63.200 -0.881 0.000 0.812 51 S HN 0.652 nan 8.310 nan 0.000 0.482 52 Y N 0.693 121.060 120.300 0.112 0.000 2.487 52 Y HA 0.733 5.283 4.550 -0.000 0.000 0.337 52 Y C 0.353 176.370 175.900 0.195 0.000 1.076 52 Y CA -1.731 56.449 58.100 0.132 0.000 1.115 52 Y CB 0.573 39.110 38.460 0.128 0.000 1.235 52 Y HN 0.062 nan 8.280 nan 0.000 0.468 53 A N 2.357 125.347 122.820 0.283 0.000 2.287 53 A HA 0.829 5.149 4.320 -0.000 0.000 0.273 53 A C -1.058 176.660 177.584 0.222 0.000 1.091 53 A CA -0.221 51.871 52.037 0.092 0.000 0.817 53 A CB -0.031 18.986 19.000 0.028 0.000 1.069 53 A HN 0.724 nan 8.150 nan 0.000 0.492 54 F N -1.726 118.246 119.950 0.035 0.000 2.719 54 F HA 0.632 5.159 4.527 -0.000 0.000 0.309 54 F C -1.209 174.576 175.800 -0.025 0.000 1.138 54 F CA -1.186 56.827 58.000 0.022 0.000 0.943 54 F CB 1.043 40.068 39.000 0.042 0.000 1.304 54 F HN 0.555 nan 8.300 nan 0.000 0.445 55 V N 1.324 121.330 119.914 0.153 0.000 2.735 55 V HA 1.028 5.147 4.120 -0.000 0.000 0.310 55 V C -0.380 175.640 176.094 -0.122 0.000 1.061 55 V CA 0.342 62.621 62.300 -0.034 0.000 0.913 55 V CB 1.374 33.161 31.823 -0.060 0.000 1.005 55 V HN 1.716 nan 8.190 nan 0.000 0.428 56 G N 4.594 113.149 108.800 -0.408 0.000 2.342 56 G HA2 0.446 4.406 3.960 -0.000 0.000 0.297 56 G HA3 0.446 4.406 3.960 -0.000 0.000 0.297 56 G C -1.765 172.778 174.900 -0.594 0.000 1.313 56 G CA -0.838 43.867 45.100 -0.658 0.000 0.830 56 G HN 0.844 nan 8.290 nan 0.000 0.506 57 M N 0.467 119.864 119.600 -0.337 0.000 2.277 57 M HA 0.723 5.203 4.480 -0.000 0.000 0.350 57 M C 0.493 176.472 176.300 -0.534 0.000 1.180 57 M CA 0.782 55.914 55.300 -0.279 0.000 1.103 57 M CB 1.263 33.814 32.600 -0.082 0.000 1.577 57 M HN 1.409 nan 8.290 nan 0.000 0.459 58 G N 0.737 109.094 108.800 -0.738 0.000 2.489 58 G HA2 0.487 4.447 3.960 -0.000 0.000 0.305 58 G HA3 0.487 4.447 3.960 -0.000 0.000 0.305 58 G C -1.984 172.534 174.900 -0.635 0.000 1.311 58 G CA -0.683 43.754 45.100 -1.104 0.000 0.813 58 G HN 0.669 nan 8.290 nan 0.000 0.480 59 S N -1.216 114.248 115.700 -0.392 0.000 2.537 59 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 59 S C 0.472 175.005 174.600 -0.112 0.000 1.092 59 S CA 0.311 58.423 58.200 -0.146 0.000 1.048 59 S CB 1.281 64.482 63.200 0.001 0.000 1.053 59 S HN 1.429 nan 8.310 nan 0.000 0.501 60 T N 0.390 114.888 114.554 -0.094 0.000 3.448 60 T HA 0.330 4.680 4.350 -0.000 0.000 0.271 60 T C -0.560 174.121 174.700 -0.032 0.000 1.002 60 T CA -0.566 61.496 62.100 -0.065 0.000 0.995 60 T CB -0.301 68.511 68.868 -0.093 0.000 1.153 60 T HN 0.576 nan 8.240 nan 0.000 0.510 61 D N 0.893 121.283 120.400 -0.017 0.000 2.620 61 D HA 0.237 4.877 4.640 -0.000 0.000 0.260 61 D C 0.486 176.792 176.300 0.011 0.000 1.367 61 D CA -0.557 53.439 54.000 -0.007 0.000 0.805 61 D CB -0.224 40.564 40.800 -0.020 0.000 1.096 61 D HN 0.733 nan 8.370 nan 0.000 0.488 62 I N -4.103 116.487 120.570 0.033 0.000 3.445 62 I HA 0.542 4.712 4.170 -0.000 0.000 0.303 62 I C 0.906 177.088 176.117 0.108 0.000 1.129 62 I CA -1.050 60.287 61.300 0.061 0.000 0.989 62 I CB 1.211 39.240 38.000 0.049 0.000 1.314 62 I HN -0.323 nan 8.210 nan 0.000 0.488 63 T N 0.650 115.291 114.554 0.145 0.000 2.622 63 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 63 T C 0.886 175.669 174.700 0.139 0.000 1.047 63 T CA 1.537 63.708 62.100 0.119 0.000 1.159 63 T CB -0.407 68.517 68.868 0.093 0.000 0.863 63 T HN 0.657 nan 8.240 nan 0.000 0.422 64 S N 2.159 117.976 115.700 0.195 0.000 2.654 64 S HA 0.422 4.892 4.470 -0.000 0.000 0.283 64 S C -2.609 172.140 174.600 0.249 0.000 1.180 64 S CA -1.411 56.889 58.200 0.166 0.000 1.021 64 S CB 1.199 64.354 63.200 -0.075 0.000 1.018 64 S HN 0.238 nan 8.310 nan 0.000 0.532 65 P HA 0.082 nan 4.420 nan 0.000 0.267 65 P C -0.418 176.973 177.300 0.152 0.000 1.209 65 P CA -0.129 63.009 63.100 0.063 0.000 0.763 65 P CB 0.303 31.958 31.700 -0.074 0.000 0.816 66 V N 4.444 124.405 119.914 0.077 0.000 2.407 66 V HA 0.425 4.545 4.120 -0.000 0.000 0.278 66 V C -0.644 175.418 176.094 -0.053 0.000 1.037 66 V CA -0.675 61.669 62.300 0.074 0.000 0.900 66 V CB 0.677 32.496 31.823 -0.006 0.000 0.983 66 V HN 0.217 nan 8.190 nan 0.000 0.459 67 L N 6.055 127.292 121.223 0.022 0.000 2.322 67 L HA 0.540 4.880 4.340 -0.000 0.000 0.279 67 L C 0.343 177.254 176.870 0.069 0.000 1.036 67 L CA -0.144 54.655 54.840 -0.068 0.000 0.807 67 L CB 1.792 43.895 42.059 0.074 0.000 1.226 67 L HN 0.748 nan 8.230 nan 0.000 0.433 68 Y N -0.297 120.082 120.300 0.133 0.000 2.448 68 Y HA 0.191 4.741 4.550 -0.000 0.000 0.289 68 Y C 0.220 176.239 175.900 0.198 0.000 1.114 68 Y CA -0.797 57.400 58.100 0.160 0.000 1.235 68 Y CB -0.492 38.094 38.460 0.210 0.000 1.045 68 Y HN 0.683 nan 8.280 nan 0.000 0.554 69 D N -2.887 117.715 120.400 0.335 0.000 2.710 69 D HA 0.576 5.216 4.640 -0.000 0.000 0.276 69 D C -0.296 176.184 176.300 0.300 0.000 1.267 69 D CA -0.448 53.757 54.000 0.342 0.000 0.772 69 D CB 1.418 42.521 40.800 0.506 0.000 1.299 69 D HN 0.184 nan 8.370 nan 0.000 0.421 70 G N -1.391 107.597 108.800 0.313 0.000 2.316 70 G HA2 0.538 4.498 3.960 -0.000 0.000 0.296 70 G HA3 0.538 4.498 3.960 -0.000 0.000 0.296 70 G C -1.759 173.294 174.900 0.255 0.000 1.399 70 G CA -0.360 44.912 45.100 0.287 0.000 0.833 70 G HN 1.054 nan 8.290 nan 0.000 0.565 71 V N -0.701 119.365 119.914 0.254 0.000 2.864 71 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 71 V C 0.287 176.495 176.094 0.190 0.000 1.073 71 V CA -1.223 61.197 62.300 0.199 0.000 0.956 71 V CB 1.671 33.616 31.823 0.203 0.000 1.023 71 V HN 0.814 nan 8.190 nan 0.000 0.435 72 N N 0.783 119.558 118.700 0.125 0.000 2.447 72 N HA 0.233 4.973 4.740 -0.000 0.000 0.271 72 N C 0.952 176.512 175.510 0.083 0.000 1.226 72 N CA -0.190 52.930 53.050 0.116 0.000 0.980 72 N CB 1.222 39.696 38.487 -0.022 0.000 1.206 72 N HN 0.944 nan 8.380 nan 0.000 0.558 73 E N 0.058 120.303 120.200 0.075 0.000 2.358 73 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 73 E C 0.416 176.992 176.600 -0.039 0.000 1.010 73 E CA 0.801 57.226 56.400 0.042 0.000 0.856 73 E CB 0.214 29.967 29.700 0.088 0.000 0.795 73 E HN 0.257 nan 8.360 nan 0.000 0.504 74 K N 0.143 120.455 120.400 -0.147 0.000 2.374 74 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 74 K C 1.041 177.573 176.600 -0.114 0.000 1.023 74 K CA 0.604 56.770 56.287 -0.201 0.000 1.103 74 K CB 1.016 33.254 32.500 -0.437 0.000 0.848 74 K HN 0.357 nan 8.250 nan 0.000 0.528 75 G N 1.263 110.030 108.800 -0.054 0.000 2.157 75 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.239 75 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.239 75 G C -0.067 174.825 174.900 -0.013 0.000 0.982 75 G CA -0.145 44.946 45.100 -0.015 0.000 0.650 75 G HN 0.279 nan 8.290 nan 0.000 0.527 76 L N 1.911 123.112 121.223 -0.037 0.000 2.331 76 L HA 0.726 5.066 4.340 -0.000 0.000 0.278 76 L C 0.903 177.790 176.870 0.027 0.000 1.106 76 L CA -0.279 54.548 54.840 -0.021 0.000 0.824 76 L CB 0.774 42.796 42.059 -0.062 0.000 1.142 76 L HN 0.450 nan 8.230 nan 0.000 0.443 77 M N 3.786 123.403 119.600 0.029 0.000 2.591 77 M HA 0.848 5.328 4.480 -0.000 0.000 0.306 77 M C -0.556 175.682 176.300 -0.104 0.000 1.190 77 M CA -0.619 54.691 55.300 0.017 0.000 0.889 77 M CB 2.232 34.877 32.600 0.076 0.000 1.728 77 M HN 0.522 nan 8.290 nan 0.000 0.458 78 G N 0.540 109.238 108.800 -0.169 0.000 2.608 78 G HA2 0.861 4.821 3.960 -0.000 0.000 0.291 78 G HA3 0.861 4.821 3.960 -0.000 0.000 0.291 78 G C -2.391 172.342 174.900 -0.278 0.000 1.425 78 G CA -0.345 44.502 45.100 -0.422 0.000 0.787 78 G HN 1.217 nan 8.290 nan 0.000 0.484 79 A N -0.405 122.212 122.820 -0.337 0.000 2.608 79 A HA 0.779 5.099 4.320 -0.000 0.000 0.292 79 A C -0.695 176.863 177.584 -0.044 0.000 1.066 79 A CA -0.264 51.784 52.037 0.019 0.000 0.676 79 A CB 1.433 20.626 19.000 0.321 0.000 1.277 79 A HN 1.868 nan 8.150 nan 0.000 0.413 80 M N 0.937 120.581 119.600 0.073 0.000 2.243 80 M HA 0.883 5.363 4.480 -0.000 0.000 0.324 80 M C -1.895 174.393 176.300 -0.020 0.000 1.031 80 M CA -0.521 54.767 55.300 -0.021 0.000 0.949 80 M CB 1.161 33.828 32.600 0.112 0.000 1.615 80 M HN 0.375 nan 8.290 nan 0.000 0.430 81 L N 2.750 123.929 121.223 -0.074 0.000 2.354 81 L HA 0.575 4.915 4.340 -0.000 0.000 0.264 81 L C -0.722 176.299 176.870 0.252 0.000 1.008 81 L CA -0.485 54.417 54.840 0.103 0.000 0.819 81 L CB 1.698 43.824 42.059 0.112 0.000 1.339 81 L HN 0.623 nan 8.230 nan 0.000 0.420 82 Y N 1.023 121.417 120.300 0.156 0.000 2.757 82 Y HA -0.083 4.467 4.550 -0.000 0.000 0.344 82 Y C -0.195 175.867 175.900 0.269 0.000 1.263 82 Y CA 1.211 59.434 58.100 0.205 0.000 1.493 82 Y CB 0.293 38.870 38.460 0.194 0.000 1.342 82 Y HN 0.472 nan 8.280 nan 0.000 0.627 83 Y N 2.786 123.053 120.300 -0.055 0.000 2.810 83 Y HA 0.470 5.020 4.550 -0.000 0.000 0.272 83 Y C -0.266 175.621 175.900 -0.022 0.000 0.938 83 Y CA -1.106 56.906 58.100 -0.147 0.000 1.129 83 Y CB -0.436 37.863 38.460 -0.267 0.000 1.192 83 Y HN 0.652 nan 8.280 nan 0.000 0.630 84 A N 0.920 123.810 122.820 0.117 0.000 2.520 84 A HA 0.397 4.717 4.320 -0.000 0.000 0.235 84 A C 1.435 178.986 177.584 -0.055 0.000 1.065 84 A CA 1.180 53.256 52.037 0.065 0.000 0.764 84 A CB -0.250 18.893 19.000 0.238 0.000 1.002 84 A HN 1.514 nan 8.150 nan 0.000 0.502 85 T N -1.810 112.645 114.554 -0.164 0.000 7.366 85 T HA -0.279 4.071 4.350 -0.000 0.000 0.298 85 T C 0.387 174.725 174.700 -0.603 0.000 2.046 85 T CA 2.546 64.447 62.100 -0.332 0.000 3.126 85 T CB -2.481 66.178 68.868 -0.349 0.000 2.130 85 T HN 0.916 nan 8.240 nan 0.000 1.215 86 F N 0.916 120.555 119.950 -0.519 0.000 2.699 86 F HA 0.687 5.214 4.527 -0.000 0.000 0.295 86 F C 1.735 177.208 175.800 -0.545 0.000 1.052 86 F CA -0.113 57.488 58.000 -0.666 0.000 1.239 86 F CB 0.323 38.531 39.000 -1.321 0.000 1.018 86 F HN 0.505 nan 8.300 nan 0.000 0.627 87 A N 1.226 123.844 122.820 -0.335 0.000 2.454 87 A HA 0.487 4.807 4.320 -0.000 0.000 0.260 87 A C -0.049 177.282 177.584 -0.421 0.000 1.106 87 A CA 0.341 52.233 52.037 -0.241 0.000 0.780 87 A CB -0.573 18.287 19.000 -0.233 0.000 1.044 87 A HN 0.233 nan 8.150 nan 0.000 0.498 88 T N 0.901 115.233 114.554 -0.371 0.000 2.881 88 T HA 0.597 4.947 4.350 -0.000 0.000 0.291 88 T C -1.049 173.537 174.700 -0.190 0.000 0.990 88 T CA -0.430 61.494 62.100 -0.294 0.000 0.976 88 T CB 0.527 69.331 68.868 -0.106 0.000 0.970 88 T HN 0.361 nan 8.240 nan 0.000 0.438 89 Y N 1.359 121.708 120.300 0.080 0.000 2.409 89 Y HA 0.718 5.268 4.550 -0.000 0.000 0.339 89 Y C 0.716 176.657 175.900 0.069 0.000 1.033 89 Y CA -1.661 56.491 58.100 0.087 0.000 1.094 89 Y CB 1.144 39.658 38.460 0.091 0.000 1.210 89 Y HN 0.995 nan 8.280 nan 0.000 0.456 90 A N 1.204 124.166 122.820 0.237 0.000 2.386 90 A HA 0.164 4.484 4.320 -0.000 0.000 0.246 90 A C 0.625 178.285 177.584 0.128 0.000 1.089 90 A CA -0.005 52.119 52.037 0.146 0.000 0.790 90 A CB 0.150 19.223 19.000 0.122 0.000 1.042 90 A HN 0.834 nan 8.150 nan 0.000 0.497 91 D N -0.666 119.789 120.400 0.091 0.000 2.327 91 D HA 0.143 4.783 4.640 -0.000 0.000 0.205 91 D C -0.161 176.176 176.300 0.063 0.000 0.989 91 D CA 0.972 55.018 54.000 0.076 0.000 0.873 91 D CB 0.358 41.194 40.800 0.061 0.000 0.955 91 D HN 0.511 nan 8.370 nan 0.000 0.515 92 E N 0.177 120.414 120.200 0.061 0.000 2.366 92 E HA 0.320 4.670 4.350 -0.000 0.000 0.278 92 E C -2.513 174.121 176.600 0.058 0.000 0.923 92 E CA -1.942 54.490 56.400 0.052 0.000 0.761 92 E CB 1.871 31.597 29.700 0.043 0.000 1.231 92 E HN -0.113 nan 8.360 nan 0.000 0.443 93 P HA 0.005 nan 4.420 nan 0.000 0.267 93 P C 0.040 177.373 177.300 0.056 0.000 1.200 93 P CA -0.144 62.993 63.100 0.062 0.000 0.772 93 P CB 0.731 32.468 31.700 0.060 0.000 0.855 94 K N 2.351 122.788 120.400 0.061 0.000 2.219 94 K HA 0.059 4.379 4.320 -0.000 0.000 0.258 94 K C -0.308 176.316 176.600 0.040 0.000 1.008 94 K CA -0.331 55.986 56.287 0.051 0.000 0.928 94 K CB 0.390 32.922 32.500 0.054 0.000 0.983 94 K HN 0.257 nan 8.250 nan 0.000 0.484 95 K N 0.880 121.299 120.400 0.031 0.000 2.412 95 K HA 0.189 4.509 4.320 -0.000 0.000 0.284 95 K C 0.864 177.474 176.600 0.018 0.000 1.046 95 K CA 0.758 57.059 56.287 0.023 0.000 0.999 95 K CB -0.001 32.511 32.500 0.019 0.000 0.941 95 K HN 0.844 nan 8.250 nan 0.000 0.474 96 G N 1.424 110.234 108.800 0.016 0.000 2.175 96 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 96 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 96 G C 0.158 175.060 174.900 0.005 0.000 0.982 96 G CA 0.334 45.438 45.100 0.006 0.000 0.641 96 G HN 0.889 nan 8.290 nan 0.000 0.527 97 T N -1.355 113.213 114.554 0.024 0.000 2.908 97 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 97 T C -0.061 174.687 174.700 0.080 0.000 1.034 97 T CA 0.390 62.514 62.100 0.040 0.000 1.010 97 T CB 2.389 71.293 68.868 0.059 0.000 1.068 97 T HN 0.529 nan 8.240 nan 0.000 0.481 98 T N 1.456 116.096 114.554 0.144 0.000 2.902 98 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 98 T C 0.925 175.736 174.700 0.186 0.000 1.009 98 T CA -0.642 61.559 62.100 0.169 0.000 1.051 98 T CB 1.144 70.133 68.868 0.201 0.000 0.999 98 T HN 1.018 nan 8.240 nan 0.000 0.474 99 G N 0.683 109.538 108.800 0.092 0.000 2.594 99 G HA2 0.517 4.477 3.960 -0.000 0.000 0.243 99 G HA3 0.517 4.477 3.960 -0.000 0.000 0.243 99 G C -0.751 174.126 174.900 -0.039 0.000 1.229 99 G CA -0.388 44.737 45.100 0.042 0.000 0.843 99 G HN 0.890 nan 8.290 nan 0.000 0.578 100 I N 0.356 120.875 120.570 -0.086 0.000 2.743 100 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 100 I C -1.125 174.924 176.117 -0.113 0.000 1.343 100 I CA -1.044 60.148 61.300 -0.180 0.000 1.038 100 I CB 2.067 39.787 38.000 -0.467 0.000 1.311 100 I HN 0.485 nan 8.210 nan 0.000 0.426 101 N N 8.326 127.005 118.700 -0.035 0.000 2.520 101 N HA 0.297 5.037 4.740 -0.000 0.000 0.273 101 N C -1.970 173.462 175.510 -0.130 0.000 1.155 101 N CA -1.637 51.366 53.050 -0.078 0.000 0.967 101 N CB 1.780 40.255 38.487 -0.018 0.000 1.092 101 N HN 0.373 nan 8.380 nan 0.000 0.457 102 P HA -0.134 nan 4.420 nan 0.000 0.217 102 P C 1.369 178.683 177.300 0.023 0.000 1.148 102 P CA 0.798 63.819 63.100 -0.132 0.000 0.828 102 P CB 0.335 31.817 31.700 -0.363 0.000 0.783 103 V N -1.989 117.859 119.914 -0.111 0.000 2.970 103 V HA -0.168 3.952 4.120 -0.000 0.000 0.260 103 V C 1.651 177.651 176.094 -0.157 0.000 1.100 103 V CA 1.510 63.721 62.300 -0.148 0.000 1.122 103 V CB -1.292 30.346 31.823 -0.307 0.000 0.721 103 V HN 0.046 nan 8.190 nan 0.000 0.483 104 Y N -1.841 118.453 120.300 -0.011 0.000 2.449 104 Y HA 0.181 4.731 4.550 -0.000 0.000 0.254 104 Y C 2.022 177.883 175.900 -0.065 0.000 1.140 104 Y CA -0.360 57.721 58.100 -0.032 0.000 1.272 104 Y CB -0.213 38.204 38.460 -0.071 0.000 1.114 104 Y HN 0.029 nan 8.280 nan 0.000 0.525 105 V N 0.003 119.941 119.914 0.041 0.000 2.332 105 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 105 V C 2.155 178.250 176.094 0.000 0.000 1.055 105 V CA 1.525 63.770 62.300 -0.092 0.000 1.038 105 V CB -0.460 31.117 31.823 -0.410 0.000 0.651 105 V HN 0.278 nan 8.190 nan 0.000 0.450 106 I N 0.027 120.654 120.570 0.095 0.000 2.252 106 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 106 I C 2.600 178.694 176.117 -0.039 0.000 1.102 106 I CA 1.455 62.822 61.300 0.112 0.000 1.385 106 I CB -1.552 36.535 38.000 0.144 0.000 1.064 106 I HN 0.277 nan 8.210 nan 0.000 0.414 107 S N 0.711 116.415 115.700 0.007 0.000 2.359 107 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 107 S C 1.918 176.447 174.600 -0.118 0.000 1.039 107 S CA 1.255 59.433 58.200 -0.037 0.000 1.042 107 S CB -0.247 63.081 63.200 0.213 0.000 0.915 107 S HN 0.471 nan 8.310 nan 0.000 0.439 108 Q N 0.479 120.264 119.800 -0.024 0.000 2.050 108 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 108 Q C 2.508 178.476 176.000 -0.052 0.000 0.980 108 Q CA 1.195 56.986 55.803 -0.020 0.000 0.840 108 Q CB -0.858 27.863 28.738 -0.028 0.000 0.898 108 Q HN 0.445 nan 8.270 nan 0.000 0.424 109 V N 1.056 120.918 119.914 -0.087 0.000 2.295 109 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 109 V C 2.391 178.378 176.094 -0.177 0.000 1.049 109 V CA 1.268 63.477 62.300 -0.153 0.000 1.024 109 V CB -0.564 31.091 31.823 -0.279 0.000 0.648 109 V HN 0.190 nan 8.190 nan 0.000 0.447 110 L N 1.099 122.152 121.223 -0.283 0.000 2.046 110 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 110 L C 2.489 179.156 176.870 -0.339 0.000 1.077 110 L CA 2.286 56.860 54.840 -0.442 0.000 0.747 110 L CB -1.501 40.045 42.059 -0.854 0.000 0.896 110 L HN 0.357 nan 8.230 nan 0.000 0.432 111 G N -1.559 107.056 108.800 -0.309 0.000 2.422 111 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 111 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 111 G C 1.352 176.389 174.900 0.229 0.000 1.140 111 G CA 0.980 46.214 45.100 0.223 0.000 0.775 111 G HN 0.518 nan 8.290 nan 0.000 0.545 112 N N -1.845 116.939 118.700 0.139 0.000 2.181 112 N HA 0.191 4.931 4.740 -0.000 0.000 0.207 112 N C -0.334 175.312 175.510 0.228 0.000 1.182 112 N CA -0.435 52.703 53.050 0.146 0.000 0.893 112 N CB 1.009 39.518 38.487 0.036 0.000 1.032 112 N HN 0.161 nan 8.380 nan 0.000 0.513 113 C N -0.463 118.913 119.300 0.126 0.000 2.486 113 C HA 0.453 4.913 4.460 -0.000 0.000 0.348 113 C C 1.674 176.629 174.990 -0.058 0.000 1.203 113 C CA -0.650 58.380 59.018 0.020 0.000 1.911 113 C CB 1.760 29.422 27.740 -0.130 0.000 2.340 113 C HN 0.041 nan 8.230 nan 0.000 0.511 114 V N 0.162 120.016 119.914 -0.101 0.000 3.484 114 V HA 0.180 4.300 4.120 -0.000 0.000 0.252 114 V C 0.755 176.777 176.094 -0.120 0.000 1.282 114 V CA 0.987 63.182 62.300 -0.175 0.000 1.104 114 V CB 0.394 32.122 31.823 -0.159 0.000 0.868 114 V HN 0.938 nan 8.190 nan 0.000 0.457 115 T N -0.508 113.985 114.554 -0.102 0.000 2.906 115 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 115 T C 0.893 175.531 174.700 -0.102 0.000 1.075 115 T CA 0.184 62.234 62.100 -0.083 0.000 1.005 115 T CB 2.235 71.066 68.868 -0.063 0.000 1.136 115 T HN -0.062 nan 8.240 nan 0.000 0.498 116 V N 0.093 119.963 119.914 -0.073 0.000 2.515 116 V HA -0.047 4.072 4.120 -0.000 0.000 0.250 116 V C 1.872 177.915 176.094 -0.085 0.000 1.058 116 V CA 1.514 63.768 62.300 -0.077 0.000 1.064 116 V CB -0.570 31.238 31.823 -0.025 0.000 0.675 116 V HN 0.750 nan 8.190 nan 0.000 0.461 117 D N 1.040 121.401 120.400 -0.065 0.000 2.104 117 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 117 D C 1.930 178.182 176.300 -0.080 0.000 0.994 117 D CA 1.916 55.880 54.000 -0.060 0.000 0.830 117 D CB -0.323 40.451 40.800 -0.043 0.000 0.959 117 D HN 0.493 nan 8.370 nan 0.000 0.452 118 D N 0.657 121.003 120.400 -0.090 0.000 2.123 118 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 118 D C 2.413 178.623 176.300 -0.150 0.000 0.992 118 D CA 0.540 54.480 54.000 -0.100 0.000 0.833 118 D CB -0.343 40.406 40.800 -0.086 0.000 0.954 118 D HN 0.107 nan 8.370 nan 0.000 0.455 119 V N 1.522 121.304 119.914 -0.219 0.000 2.287 119 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 119 V C 2.613 178.580 176.094 -0.212 0.000 1.053 119 V CA 1.241 63.340 62.300 -0.334 0.000 1.027 119 V CB -0.517 30.944 31.823 -0.604 0.000 0.646 119 V HN 0.161 nan 8.190 nan 0.000 0.447 120 I N -0.217 120.268 120.570 -0.141 0.000 2.163 120 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 120 I C 2.625 178.691 176.117 -0.085 0.000 1.085 120 I CA 1.749 62.998 61.300 -0.085 0.000 1.347 120 I CB -0.329 37.636 38.000 -0.058 0.000 1.044 120 I HN 0.317 nan 8.210 nan 0.000 0.408 121 E N 1.078 121.221 120.200 -0.095 0.000 2.021 121 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 121 E C 2.200 178.716 176.600 -0.140 0.000 1.015 121 E CA 1.532 57.871 56.400 -0.101 0.000 0.824 121 E CB -0.048 29.596 29.700 -0.093 0.000 0.762 121 E HN 0.120 nan 8.360 nan 0.000 0.454 122 K N -0.117 120.185 120.400 -0.162 0.000 2.063 122 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 122 K C 2.201 178.639 176.600 -0.271 0.000 1.048 122 K CA 1.052 57.199 56.287 -0.232 0.000 0.928 122 K CB -0.341 32.069 32.500 -0.150 0.000 0.713 122 K HN 0.221 nan 8.250 nan 0.000 0.442 123 L N 0.247 121.409 121.223 -0.102 0.000 2.291 123 L HA -0.091 4.249 4.340 -0.000 0.000 0.214 123 L C 2.167 179.033 176.870 -0.006 0.000 1.120 123 L CA 0.793 55.650 54.840 0.028 0.000 0.799 123 L CB -0.252 41.825 42.059 0.030 0.000 0.925 123 L HN 0.084 nan 8.230 nan 0.000 0.446 124 T N -1.269 113.243 114.554 -0.070 0.000 2.915 124 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 124 T C 1.827 176.473 174.700 -0.089 0.000 1.071 124 T CA 1.480 63.545 62.100 -0.057 0.000 1.132 124 T CB -0.088 68.743 68.868 -0.062 0.000 0.878 124 T HN 0.472 nan 8.240 nan 0.000 0.479 125 S N -0.099 115.477 115.700 -0.207 0.000 2.597 125 S HA 0.241 4.711 4.470 -0.000 0.000 0.224 125 S C -0.148 174.307 174.600 -0.242 0.000 0.955 125 S CA -0.605 57.441 58.200 -0.256 0.000 0.933 125 S CB -0.177 62.796 63.200 -0.379 0.000 0.788 125 S HN 0.311 nan 8.310 nan 0.000 0.488 126 Y N 0.456 120.751 120.300 -0.008 0.000 2.662 126 Y HA 0.682 5.232 4.550 -0.000 0.000 0.335 126 Y C 0.096 176.007 175.900 0.018 0.000 1.066 126 Y CA -1.560 56.539 58.100 -0.001 0.000 1.116 126 Y CB 1.486 39.937 38.460 -0.014 0.000 1.308 126 Y HN -0.058 nan 8.280 nan 0.000 0.502 127 T N 2.528 117.217 114.554 0.224 0.000 3.066 127 T HA 0.335 4.685 4.350 -0.000 0.000 0.318 127 T C -1.162 173.596 174.700 0.098 0.000 0.979 127 T CA -0.615 61.570 62.100 0.142 0.000 1.025 127 T CB 0.292 69.228 68.868 0.113 0.000 1.002 127 T HN 0.215 nan 8.240 nan 0.000 0.453 128 L N 4.218 125.507 121.223 0.111 0.000 2.534 128 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 128 L C 0.143 177.041 176.870 0.046 0.000 1.178 128 L CA 0.604 55.464 54.840 0.034 0.000 0.907 128 L CB -0.208 41.916 42.059 0.109 0.000 1.164 128 L HN 0.475 nan 8.230 nan 0.000 0.482 129 L N 3.088 124.284 121.223 -0.044 0.000 2.352 129 L HA 0.360 4.700 4.340 -0.000 0.000 0.269 129 L C 0.998 177.859 176.870 -0.014 0.000 1.034 129 L CA -0.505 54.346 54.840 0.019 0.000 0.806 129 L CB 0.971 43.041 42.059 0.018 0.000 1.244 129 L HN 0.588 nan 8.230 nan 0.000 0.447 130 N N 1.228 119.993 118.700 0.108 0.000 3.111 130 N HA -0.019 4.721 4.740 -0.000 0.000 0.302 130 N C -0.241 175.325 175.510 0.094 0.000 1.317 130 N CA -0.142 53.006 53.050 0.163 0.000 1.151 130 N CB 0.307 38.908 38.487 0.190 0.000 1.456 130 N HN 0.517 nan 8.380 nan 0.000 0.547 131 E N 0.699 120.917 120.200 0.029 0.000 2.227 131 E HA 0.372 4.722 4.350 -0.000 0.000 0.282 131 E C -0.501 176.110 176.600 0.018 0.000 1.015 131 E CA -0.674 55.740 56.400 0.024 0.000 0.823 131 E CB 1.198 30.900 29.700 0.004 0.000 1.081 131 E HN 0.341 nan 8.360 nan 0.000 0.396 132 A N 4.175 127.021 122.820 0.043 0.000 2.249 132 A HA 0.447 4.767 4.320 -0.000 0.000 0.281 132 A C -0.406 177.168 177.584 -0.018 0.000 1.127 132 A CA -0.331 51.729 52.037 0.037 0.000 0.833 132 A CB 0.376 19.430 19.000 0.089 0.000 1.140 132 A HN 0.870 nan 8.150 nan 0.000 0.502 133 N N -2.545 116.127 118.700 -0.047 0.000 2.396 133 N HA 0.342 5.082 4.740 -0.000 0.000 0.275 133 N C -0.209 175.272 175.510 -0.048 0.000 1.218 133 N CA -0.341 52.670 53.050 -0.065 0.000 0.812 133 N CB 0.953 39.365 38.487 -0.124 0.000 1.592 133 N HN 0.619 nan 8.380 nan 0.000 0.480 134 I N 1.106 121.660 120.570 -0.026 0.000 2.614 134 I HA 0.034 4.204 4.170 -0.000 0.000 0.258 134 I C 1.223 177.331 176.117 -0.015 0.000 1.189 134 I CA 0.902 62.197 61.300 -0.007 0.000 1.462 134 I CB -0.155 37.848 38.000 0.004 0.000 1.092 134 I HN 0.802 nan 8.210 nan 0.000 0.442 135 I N -0.842 119.704 120.570 -0.040 0.000 2.500 135 I HA -0.116 4.054 4.170 -0.000 0.000 0.252 135 I C 1.609 177.699 176.117 -0.045 0.000 1.142 135 I CA 1.536 62.815 61.300 -0.036 0.000 1.451 135 I CB 0.091 38.067 38.000 -0.040 0.000 1.093 135 I HN 0.300 nan 8.210 nan 0.000 0.430 136 L N 0.251 121.409 121.223 -0.108 0.000 2.547 136 L HA 0.386 4.726 4.340 -0.000 0.000 0.218 136 L C 1.628 178.454 176.870 -0.074 0.000 1.048 136 L CA 0.890 55.633 54.840 -0.163 0.000 0.859 136 L CB 0.370 42.143 42.059 -0.477 0.000 1.128 136 L HN 0.468 nan 8.230 nan 0.000 0.483 137 G N 0.539 109.306 108.800 -0.056 0.000 2.179 137 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 137 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 137 G C 0.030 175.080 174.900 0.251 0.000 0.990 137 G CA 0.072 45.245 45.100 0.120 0.000 0.646 137 G HN 0.324 nan 8.290 nan 0.000 0.517 138 F N -2.636 117.350 119.950 0.061 0.000 2.807 138 F HA 0.775 5.302 4.527 -0.000 0.000 0.316 138 F C -0.346 175.496 175.800 0.070 0.000 1.162 138 F CA -1.415 56.625 58.000 0.066 0.000 0.910 138 F CB 0.616 39.663 39.000 0.078 0.000 1.314 138 F HN 0.827 nan 8.300 nan 0.000 0.454 139 A N 2.909 125.890 122.820 0.268 0.000 2.350 139 A HA 0.652 4.972 4.320 -0.000 0.000 0.293 139 A C -2.590 175.213 177.584 0.365 0.000 1.231 139 A CA -1.527 50.613 52.037 0.171 0.000 0.883 139 A CB -0.700 18.406 19.000 0.177 0.000 1.133 139 A HN 0.501 nan 8.150 nan 0.000 0.533 140 P HA 0.260 nan 4.420 nan 0.000 0.275 140 P C -2.894 174.506 177.300 0.168 0.000 1.228 140 P CA -1.724 61.483 63.100 0.180 0.000 0.786 140 P CB 0.432 32.111 31.700 -0.034 0.000 0.927 141 P HA 0.230 nan 4.420 nan 0.000 0.275 141 P C -0.651 176.555 177.300 -0.157 0.000 1.276 141 P CA 0.468 63.512 63.100 -0.093 0.000 0.782 141 P CB 0.378 31.966 31.700 -0.186 0.000 0.851 142 L N 4.344 125.626 121.223 0.098 0.000 2.309 142 L HA 0.651 4.991 4.340 -0.000 0.000 0.261 142 L C 0.424 177.285 176.870 -0.015 0.000 1.021 142 L CA -1.004 53.819 54.840 -0.028 0.000 0.823 142 L CB 2.160 44.109 42.059 -0.183 0.000 1.366 142 L HN 0.542 nan 8.230 nan 0.000 0.423 143 H N -1.340 117.426 119.070 -0.506 0.000 2.996 143 H HA 0.647 5.203 4.556 -0.000 0.000 0.368 143 H C -2.006 172.906 175.328 -0.694 0.000 1.185 143 H CA -0.902 54.801 56.048 -0.574 0.000 1.160 143 H CB 1.601 30.908 29.762 -0.758 0.000 1.820 143 H HN 0.362 nan 8.280 nan 0.000 0.547 144 Y N 0.266 120.459 120.300 -0.178 0.000 2.570 144 Y HA 0.591 5.141 4.550 -0.000 0.000 0.345 144 Y C 0.123 175.756 175.900 -0.444 0.000 1.014 144 Y CA -1.057 56.850 58.100 -0.322 0.000 1.063 144 Y CB 2.733 41.067 38.460 -0.211 0.000 1.272 144 Y HN 0.834 nan 8.280 nan 0.000 0.477 145 T N 1.807 116.051 114.554 -0.517 0.000 2.912 145 T HA 0.757 5.107 4.350 -0.000 0.000 0.299 145 T C -1.791 172.379 174.700 -0.883 0.000 1.052 145 T CA -0.612 61.191 62.100 -0.494 0.000 0.996 145 T CB 0.434 69.113 68.868 -0.316 0.000 1.070 145 T HN 0.402 nan 8.240 nan 0.000 0.465 146 F N 1.397 121.225 119.950 -0.204 0.000 2.576 146 F HA 0.641 5.168 4.527 -0.000 0.000 0.313 146 F C 0.272 175.938 175.800 -0.224 0.000 1.078 146 F CA -0.762 57.093 58.000 -0.241 0.000 0.921 146 F CB 2.884 41.794 39.000 -0.150 0.000 1.232 146 F HN 0.379 nan 8.300 nan 0.000 0.459 147 T N 1.220 115.735 114.554 -0.065 0.000 2.949 147 T HA 0.338 4.688 4.350 -0.000 0.000 0.300 147 T C -0.990 173.703 174.700 -0.011 0.000 0.988 147 T CA -0.942 61.130 62.100 -0.047 0.000 0.993 147 T CB 1.098 69.925 68.868 -0.068 0.000 0.984 147 T HN 0.600 nan 8.240 nan 0.000 0.442 148 D N 2.165 122.564 120.400 -0.002 0.000 2.478 148 D HA 0.501 5.141 4.640 -0.000 0.000 0.269 148 D C 1.505 177.803 176.300 -0.003 0.000 1.232 148 D CA -0.714 53.279 54.000 -0.012 0.000 1.059 148 D CB 0.389 41.173 40.800 -0.027 0.000 1.104 148 D HN 0.392 nan 8.370 nan 0.000 0.566 149 A N -0.535 122.279 122.820 -0.009 0.000 2.178 149 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 149 A C 1.937 179.522 177.584 0.002 0.000 1.157 149 A CA 1.670 53.707 52.037 0.000 0.000 0.689 149 A CB -1.063 17.931 19.000 -0.009 0.000 0.787 149 A HN 0.568 nan 8.150 nan 0.000 0.465 150 S N -2.676 113.023 115.700 -0.002 0.000 2.478 150 S HA 0.381 4.851 4.470 -0.000 0.000 0.222 150 S C 1.496 176.098 174.600 0.004 0.000 1.008 150 S CA 1.176 59.376 58.200 -0.001 0.000 0.928 150 S CB 0.063 63.260 63.200 -0.005 0.000 0.781 150 S HN 1.707 nan 8.310 nan 0.000 0.518 151 G N 1.018 109.822 108.800 0.008 0.000 2.284 151 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.201 151 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.201 151 G C -0.095 174.811 174.900 0.011 0.000 0.998 151 G CA 0.023 45.130 45.100 0.013 0.000 0.651 151 G HN 0.782 nan 8.290 nan 0.000 0.489 152 E N 1.296 121.499 120.200 0.005 0.000 2.413 152 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 152 E C -0.037 176.564 176.600 0.002 0.000 1.015 152 E CA 0.520 56.922 56.400 0.003 0.000 0.916 152 E CB 0.447 30.147 29.700 -0.000 0.000 0.947 152 E HN 0.252 nan 8.360 nan 0.000 0.440 153 S N 3.414 119.112 115.700 -0.003 0.000 2.548 153 S HA 0.616 5.086 4.470 -0.000 0.000 0.286 153 S C -0.610 173.975 174.600 -0.024 0.000 1.098 153 S CA -0.821 57.370 58.200 -0.014 0.000 0.930 153 S CB 0.925 64.114 63.200 -0.019 0.000 1.070 153 S HN 0.587 nan 8.310 nan 0.000 0.480 154 I N -1.532 119.032 120.570 -0.011 0.000 2.934 154 I HA 0.908 5.078 4.170 -0.000 0.000 0.306 154 I C -1.292 174.812 176.117 -0.022 0.000 1.110 154 I CA -1.199 60.098 61.300 -0.004 0.000 1.019 154 I CB 1.862 39.897 38.000 0.058 0.000 1.227 154 I HN 0.340 nan 8.210 nan 0.000 0.434 155 V N 4.858 124.756 119.914 -0.027 0.000 2.588 155 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 155 V C -0.528 175.650 176.094 0.141 0.000 1.042 155 V CA -0.460 61.833 62.300 -0.011 0.000 0.877 155 V CB 1.841 33.582 31.823 -0.136 0.000 0.996 155 V HN 0.463 nan 8.190 nan 0.000 0.425 156 I N 4.196 124.871 120.570 0.175 0.000 2.382 156 I HA 0.538 4.708 4.170 -0.000 0.000 0.286 156 I C -0.016 176.261 176.117 0.266 0.000 1.002 156 I CA -0.517 60.928 61.300 0.242 0.000 1.135 156 I CB 1.569 39.767 38.000 0.330 0.000 1.288 156 I HN 0.676 nan 8.210 nan 0.000 0.448 157 E N 7.832 128.181 120.200 0.248 0.000 2.224 157 E HA 0.329 4.679 4.350 -0.000 0.000 0.265 157 E C -2.343 174.448 176.600 0.318 0.000 0.878 157 E CA -1.737 54.804 56.400 0.236 0.000 0.759 157 E CB 2.479 32.288 29.700 0.183 0.000 1.164 157 E HN 0.268 nan 8.360 nan 0.000 0.414 158 P HA 0.072 nan 4.420 nan 0.000 0.237 158 P C -0.750 176.732 177.300 0.304 0.000 1.788 158 P CA -0.132 63.182 63.100 0.357 0.000 1.061 158 P CB 0.185 32.154 31.700 0.448 0.000 1.967 159 D N 1.270 121.839 120.400 0.282 0.000 2.377 159 D HA 0.040 4.680 4.640 -0.000 0.000 0.245 159 D C 1.409 177.794 176.300 0.141 0.000 1.196 159 D CA -0.225 53.918 54.000 0.238 0.000 0.962 159 D CB 1.363 42.312 40.800 0.248 0.000 1.127 159 D HN 0.112 nan 8.370 nan 0.000 0.471 160 K N -0.450 120.013 120.400 0.105 0.000 2.147 160 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 160 K C 1.429 178.065 176.600 0.060 0.000 1.049 160 K CA 1.289 57.606 56.287 0.050 0.000 0.936 160 K CB 0.032 32.541 32.500 0.015 0.000 0.722 160 K HN 0.491 nan 8.250 nan 0.000 0.446 161 T N -2.365 112.236 114.554 0.079 0.000 3.144 161 T HA 0.360 4.710 4.350 -0.000 0.000 0.249 161 T C 0.564 175.313 174.700 0.082 0.000 1.089 161 T CA -0.019 62.124 62.100 0.072 0.000 0.989 161 T CB 0.381 69.292 68.868 0.071 0.000 0.992 161 T HN 0.381 nan 8.240 nan 0.000 0.540 162 G N 1.153 110.014 108.800 0.102 0.000 2.462 162 G HA2 0.110 4.070 3.960 -0.000 0.000 0.685 162 G HA3 0.110 4.070 3.960 -0.000 0.000 0.685 162 G C -0.936 174.045 174.900 0.135 0.000 1.295 162 G CA -0.910 44.258 45.100 0.113 0.000 0.941 162 G HN 0.299 nan 8.290 nan 0.000 0.554 163 I N 1.654 122.306 120.570 0.137 0.000 2.872 163 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 163 I C 1.343 177.520 176.117 0.099 0.000 1.197 163 I CA 0.747 62.133 61.300 0.144 0.000 1.390 163 I CB 0.030 38.109 38.000 0.130 0.000 1.400 163 I HN 0.500 nan 8.210 nan 0.000 0.544 164 T N 7.847 122.467 114.554 0.109 0.000 2.829 164 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 164 T C 0.099 174.759 174.700 -0.068 0.000 0.990 164 T CA -0.401 61.704 62.100 0.009 0.000 1.028 164 T CB 0.917 69.813 68.868 0.047 0.000 0.951 164 T HN 0.229 nan 8.240 nan 0.000 0.460 165 I N 2.906 123.352 120.570 -0.207 0.000 2.436 165 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 165 I C -0.720 175.189 176.117 -0.347 0.000 1.010 165 I CA -0.873 60.331 61.300 -0.160 0.000 1.098 165 I CB 1.542 39.508 38.000 -0.056 0.000 1.266 165 I HN 0.672 nan 8.210 nan 0.000 0.434 166 H N 4.381 123.456 119.070 0.009 0.000 2.505 166 H HA 0.579 5.135 4.556 -0.000 0.000 0.338 166 H C -0.612 174.671 175.328 -0.075 0.000 1.057 166 H CA -0.759 55.270 56.048 -0.032 0.000 1.202 166 H CB 1.501 31.197 29.762 -0.110 0.000 1.466 166 H HN 0.372 nan 8.280 nan 0.000 0.499 167 R N 1.337 121.873 120.500 0.061 0.000 2.668 167 R HA 0.356 4.696 4.340 -0.000 0.000 0.279 167 R C -0.546 175.772 176.300 0.029 0.000 0.976 167 R CA -0.859 55.257 56.100 0.027 0.000 0.978 167 R CB 0.588 30.902 30.300 0.024 0.000 1.133 167 R HN 0.674 nan 8.270 nan 0.000 0.484 168 K N 1.219 121.628 120.400 0.014 0.000 3.730 168 K HA -0.195 4.125 4.320 -0.000 0.000 0.276 168 K C -0.460 176.159 176.600 0.033 0.000 0.904 168 K CA 1.212 57.512 56.287 0.022 0.000 0.741 168 K CB -1.630 30.890 32.500 0.034 0.000 1.542 168 K HN 0.931 nan 8.250 nan 0.000 0.446 169 T N -2.372 112.175 114.554 -0.011 0.000 2.771 169 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 169 T C 1.605 176.360 174.700 0.092 0.000 1.005 169 T CA -0.230 61.869 62.100 -0.001 0.000 0.944 169 T CB 0.702 69.401 68.868 -0.282 0.000 1.147 169 T HN 0.368 nan 8.240 nan 0.000 0.534 170 I N -2.458 118.237 120.570 0.210 0.000 3.111 170 I HA 0.384 4.554 4.170 -0.000 0.000 0.272 170 I C 1.413 177.567 176.117 0.061 0.000 1.268 170 I CA 0.175 61.550 61.300 0.125 0.000 1.467 170 I CB -1.059 37.017 38.000 0.128 0.000 1.087 170 I HN 1.011 nan 8.210 nan 0.000 0.467 171 G N 1.462 110.299 108.800 0.062 0.000 2.248 171 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.252 171 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.252 171 G C -0.293 174.613 174.900 0.010 0.000 1.085 171 G CA 0.062 45.184 45.100 0.036 0.000 0.845 171 G HN 0.379 nan 8.290 nan 0.000 0.494 172 V N 0.520 120.426 119.914 -0.014 0.000 2.851 172 V HA 0.875 4.995 4.120 -0.000 0.000 0.307 172 V C -0.022 175.998 176.094 -0.124 0.000 1.129 172 V CA -0.398 61.779 62.300 -0.204 0.000 0.932 172 V CB 2.255 33.742 31.823 -0.561 0.000 1.024 172 V HN 0.672 nan 8.190 nan 0.000 0.426 173 M N 3.830 123.351 119.600 -0.133 0.000 2.414 173 M HA 0.591 5.071 4.480 -0.000 0.000 0.287 173 M C -0.289 176.043 176.300 0.054 0.000 1.181 173 M CA -0.040 55.315 55.300 0.092 0.000 0.933 173 M CB 2.497 35.133 32.600 0.060 0.000 1.732 173 M HN 0.948 nan 8.290 nan 0.000 0.486 174 T N 0.631 115.307 114.554 0.205 0.000 1.796 174 T HA 0.602 4.952 4.350 -0.000 0.000 0.177 174 T C -0.048 174.863 174.700 0.352 0.000 0.689 174 T CA -0.279 61.936 62.100 0.192 0.000 1.180 174 T CB 0.457 69.423 68.868 0.162 0.000 3.041 174 T HN 0.718 nan 8.240 nan 0.000 0.426 175 N N 0.336 119.226 118.700 0.317 0.000 3.178 175 N HA 0.604 5.344 4.740 -0.000 0.000 0.352 175 N C -0.672 174.998 175.510 0.267 0.000 1.423 175 N CA -0.850 52.389 53.050 0.315 0.000 0.698 175 N CB 0.478 39.139 38.487 0.290 0.000 1.400 175 N HN 0.543 nan 8.380 nan 0.000 0.586 176 S N 1.698 117.539 115.700 0.234 0.000 2.572 176 S HA 0.131 4.601 4.470 -0.000 0.000 0.267 176 S C -2.057 172.593 174.600 0.083 0.000 1.361 176 S CA -0.610 57.657 58.200 0.112 0.000 1.009 176 S CB 0.178 63.445 63.200 0.111 0.000 0.888 176 S HN 0.391 nan 8.310 nan 0.000 0.553 177 P HA 0.256 nan 4.420 nan 0.000 0.323 177 P C 0.386 177.429 177.300 -0.428 0.000 1.309 177 P CA -0.447 62.171 63.100 -0.804 0.000 0.739 177 P CB -0.099 30.999 31.700 -1.003 0.000 1.454 178 G N -1.620 106.862 108.800 -0.530 0.000 2.720 178 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.237 178 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.237 178 G C 0.424 175.370 174.900 0.076 0.000 1.239 178 G CA -0.083 44.988 45.100 -0.048 0.000 0.847 178 G HN 0.518 nan 8.290 nan 0.000 0.593 179 Y N -0.589 119.676 120.300 -0.058 0.000 2.224 179 Y HA -0.126 4.424 4.550 -0.000 0.000 0.289 179 Y C 2.626 178.427 175.900 -0.165 0.000 1.146 179 Y CA 2.400 60.418 58.100 -0.136 0.000 1.182 179 Y CB 0.110 38.305 38.460 -0.441 0.000 0.983 179 Y HN 0.716 nan 8.280 nan 0.000 0.524 180 E N -0.923 119.166 120.200 -0.185 0.000 2.072 180 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 180 E C 1.942 178.445 176.600 -0.161 0.000 0.985 180 E CA 1.226 57.543 56.400 -0.138 0.000 0.801 180 E CB -0.583 29.171 29.700 0.090 0.000 0.750 180 E HN 0.682 nan 8.360 nan 0.000 0.452 181 W N 1.332 122.473 121.300 -0.264 0.000 2.335 181 W HA -0.243 4.417 4.660 -0.000 0.000 0.311 181 W C 2.191 178.468 176.519 -0.403 0.000 1.213 181 W CA 1.950 59.114 57.345 -0.302 0.000 1.274 181 W CB -0.220 29.032 29.460 -0.347 0.000 1.148 181 W HN 0.229 nan 8.180 nan 0.000 0.498 182 H N -0.723 118.247 119.070 -0.168 0.000 2.389 182 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 182 H C 2.063 176.975 175.328 -0.694 0.000 1.081 182 H CA 1.920 57.633 56.048 -0.557 0.000 1.345 182 H CB -0.791 28.183 29.762 -1.315 0.000 1.393 182 H HN 0.378 nan 8.280 nan 0.000 0.520 183 Q N 0.475 119.931 119.800 -0.574 0.000 2.124 183 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 183 Q C 1.811 177.647 176.000 -0.274 0.000 0.977 183 Q CA 1.807 57.355 55.803 -0.426 0.000 0.850 183 Q CB 0.213 28.629 28.738 -0.537 0.000 0.901 183 Q HN 0.294 nan 8.270 nan 0.000 0.429 184 T N 0.576 114.929 114.554 -0.335 0.000 2.812 184 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 184 T C 1.492 175.989 174.700 -0.339 0.000 1.042 184 T CA 1.165 63.081 62.100 -0.307 0.000 1.140 184 T CB -0.377 68.278 68.868 -0.356 0.000 0.870 184 T HN 0.448 nan 8.240 nan 0.000 0.445 185 N N 0.920 119.299 118.700 -0.535 0.000 2.272 185 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 185 N C 1.847 177.338 175.510 -0.031 0.000 1.014 185 N CA 0.691 53.478 53.050 -0.437 0.000 0.870 185 N CB -0.184 37.889 38.487 -0.690 0.000 0.975 185 N HN 0.364 nan 8.380 nan 0.000 0.433 186 L N 0.727 121.956 121.223 0.010 0.000 2.081 186 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 186 L C 2.473 179.481 176.870 0.229 0.000 1.080 186 L CA 1.292 56.251 54.840 0.198 0.000 0.754 186 L CB -0.386 41.722 42.059 0.083 0.000 0.893 186 L HN 0.210 nan 8.230 nan 0.000 0.433 187 R N -0.108 120.430 120.500 0.064 0.000 2.120 187 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 187 R C 2.352 178.646 176.300 -0.009 0.000 1.123 187 R CA 1.141 57.259 56.100 0.030 0.000 0.975 187 R CB -0.459 29.817 30.300 -0.040 0.000 0.866 187 R HN 0.347 nan 8.270 nan 0.000 0.446 188 A N 0.045 122.822 122.820 -0.071 0.000 2.121 188 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 188 A C 0.771 178.059 177.584 -0.493 0.000 1.154 188 A CA 0.984 52.841 52.037 -0.300 0.000 0.679 188 A CB -0.176 18.559 19.000 -0.441 0.000 0.795 188 A HN 0.385 nan 8.150 nan 0.000 0.458 189 Y N -0.454 119.821 120.300 -0.041 0.000 2.706 189 Y HA 0.209 4.759 4.550 -0.000 0.000 0.255 189 Y C 1.575 177.377 175.900 -0.164 0.000 1.163 189 Y CA -0.776 57.228 58.100 -0.159 0.000 1.174 189 Y CB 0.313 38.592 38.460 -0.302 0.000 1.200 189 Y HN 0.375 nan 8.280 nan 0.000 0.544 190 I N -2.004 118.641 120.570 0.125 0.000 3.083 190 I HA 0.012 4.182 4.170 -0.000 0.000 0.273 190 I C 1.595 177.775 176.117 0.105 0.000 1.297 190 I CA 1.442 62.866 61.300 0.207 0.000 1.452 190 I CB -1.095 37.022 38.000 0.194 0.000 1.078 190 I HN 0.279 nan 8.210 nan 0.000 0.484 191 G N 1.370 110.173 108.800 0.006 0.000 2.572 191 G HA2 0.039 3.999 3.960 -0.000 0.000 0.216 191 G HA3 0.039 3.999 3.960 -0.000 0.000 0.216 191 G C 0.785 175.666 174.900 -0.031 0.000 1.133 191 G CA 0.001 45.095 45.100 -0.011 0.000 0.791 191 G HN 0.293 nan 8.290 nan 0.000 0.538 192 V N 2.655 122.510 119.914 -0.099 0.000 2.390 192 V HA 0.347 4.466 4.120 -0.000 0.000 0.260 192 V C 0.754 176.825 176.094 -0.039 0.000 1.043 192 V CA 0.545 62.765 62.300 -0.133 0.000 1.047 192 V CB -0.380 31.208 31.823 -0.391 0.000 1.066 192 V HN 0.456 nan 8.190 nan 0.000 0.481 193 T N 3.244 117.758 114.554 -0.066 0.000 2.831 193 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 193 T C -2.377 172.180 174.700 -0.239 0.000 1.070 193 T CA -1.858 60.088 62.100 -0.257 0.000 1.010 193 T CB 2.220 70.984 68.868 -0.173 0.000 1.264 193 T HN 0.258 nan 8.240 nan 0.000 0.532 194 P HA 0.190 nan 4.420 nan 0.000 0.240 194 P C -0.290 176.936 177.300 -0.124 0.000 1.190 194 P CA 0.123 63.100 63.100 -0.206 0.000 0.781 194 P CB -0.170 31.395 31.700 -0.225 0.000 0.931 195 N N 0.582 119.214 118.700 -0.113 0.000 2.509 195 N HA 0.299 5.039 4.740 -0.000 0.000 0.287 195 N C -2.547 172.932 175.510 -0.052 0.000 1.121 195 N CA -1.729 51.281 53.050 -0.068 0.000 0.977 195 N CB 0.036 38.492 38.487 -0.051 0.000 1.167 195 N HN -0.004 nan 8.380 nan 0.000 0.476 196 P HA 0.229 nan 4.420 nan 0.000 0.278 196 P C -2.420 174.857 177.300 -0.038 0.000 1.238 196 P CA -1.094 61.983 63.100 -0.040 0.000 0.794 196 P CB -0.059 31.619 31.700 -0.036 0.000 0.955 197 P HA 0.147 nan 4.420 nan 0.000 0.274 197 P C -0.580 176.697 177.300 -0.038 0.000 1.246 197 P CA -0.314 62.762 63.100 -0.040 0.000 0.795 197 P CB 0.721 32.392 31.700 -0.049 0.000 1.006 198 Q N 0.440 120.221 119.800 -0.032 0.000 2.327 198 Q HA 0.190 4.530 4.340 -0.000 0.000 0.254 198 Q C -0.335 175.645 176.000 -0.034 0.000 0.952 198 Q CA -0.538 55.248 55.803 -0.029 0.000 0.884 198 Q CB 0.197 28.922 28.738 -0.023 0.000 1.224 198 Q HN 0.380 nan 8.270 nan 0.000 0.422 199 D N 2.170 122.551 120.400 -0.032 0.000 2.443 199 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 199 D C 0.176 176.459 176.300 -0.029 0.000 1.136 199 D CA 0.263 54.243 54.000 -0.033 0.000 0.879 199 D CB 0.443 41.227 40.800 -0.026 0.000 1.195 199 D HN 0.445 nan 8.370 nan 0.000 0.443 200 I N -2.715 117.836 120.570 -0.031 0.000 3.170 200 I HA 0.557 4.727 4.170 -0.000 0.000 0.312 200 I C -0.478 175.626 176.117 -0.021 0.000 1.085 200 I CA -1.148 60.137 61.300 -0.025 0.000 0.999 200 I CB 1.744 39.727 38.000 -0.028 0.000 1.233 200 I HN -0.013 nan 8.210 nan 0.000 0.467 201 M N 2.767 122.357 119.600 -0.017 0.000 2.465 201 M HA 0.506 4.986 4.480 -0.000 0.000 0.316 201 M C -1.222 175.071 176.300 -0.012 0.000 1.121 201 M CA -0.443 54.850 55.300 -0.013 0.000 0.934 201 M CB 2.319 34.913 32.600 -0.010 0.000 1.692 201 M HN 0.563 nan 8.290 nan 0.000 0.444 202 M N 2.131 121.725 119.600 -0.009 0.000 2.046 202 M HA 0.396 4.876 4.480 -0.000 0.000 0.309 202 M C 0.608 176.905 176.300 -0.005 0.000 0.935 202 M CA -0.081 55.215 55.300 -0.008 0.000 0.915 202 M CB 1.565 34.160 32.600 -0.007 0.000 1.474 202 M HN 1.063 nan 8.290 nan 0.000 0.415 203 G N 3.141 111.938 108.800 -0.004 0.000 2.596 203 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.304 203 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.304 203 G C 0.237 175.136 174.900 -0.003 0.000 1.189 203 G CA 0.530 45.629 45.100 -0.003 0.000 0.986 203 G HN 0.719 nan 8.290 nan 0.000 0.548 204 D N 0.704 121.104 120.400 -0.001 0.000 2.349 204 D HA 0.147 4.787 4.640 -0.000 0.000 0.214 204 D C 1.020 177.320 176.300 0.000 0.000 1.063 204 D CA -0.083 53.916 54.000 -0.001 0.000 0.847 204 D CB 0.558 41.359 40.800 0.000 0.000 0.933 204 D HN 0.217 nan 8.370 nan 0.000 0.513 205 L N 2.123 123.346 121.223 -0.000 0.000 2.313 205 L HA 0.086 4.425 4.340 -0.000 0.000 0.282 205 L C -0.024 176.844 176.870 -0.002 0.000 1.092 205 L CA 0.026 54.867 54.840 0.001 0.000 0.831 205 L CB 0.874 42.935 42.059 0.002 0.000 1.159 205 L HN -0.244 nan 8.230 nan 0.000 0.442 206 D N 5.250 125.650 120.400 -0.001 0.000 2.339 206 D HA 0.200 4.840 4.640 -0.000 0.000 0.241 206 D C -0.675 175.622 176.300 -0.006 0.000 1.183 206 D CA -0.361 53.637 54.000 -0.004 0.000 0.859 206 D CB 1.051 41.850 40.800 -0.001 0.000 1.067 206 D HN 0.172 nan 8.370 nan 0.000 0.484 207 L N 2.973 124.186 121.223 -0.016 0.000 2.282 207 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 207 L C 0.792 177.637 176.870 -0.042 0.000 1.033 207 L CA -0.328 54.495 54.840 -0.028 0.000 0.807 207 L CB 1.126 43.160 42.059 -0.041 0.000 1.209 207 L HN 0.221 nan 8.230 nan 0.000 0.423 208 T N 3.514 118.041 114.554 -0.045 0.000 2.916 208 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 208 T C -2.386 172.252 174.700 -0.103 0.000 1.055 208 T CA -1.133 60.934 62.100 -0.054 0.000 1.009 208 T CB 1.807 70.665 68.868 -0.017 0.000 1.118 208 T HN 0.368 nan 8.240 nan 0.000 0.497 209 P HA 0.262 nan 4.420 nan 0.000 0.270 209 P C 0.223 177.485 177.300 -0.062 0.000 1.223 209 P CA -0.294 62.696 63.100 -0.183 0.000 0.785 209 P CB 0.304 31.940 31.700 -0.106 0.000 0.923 210 F N -0.295 119.651 119.950 -0.006 0.000 2.206 210 F HA 0.148 4.675 4.527 -0.000 0.000 0.298 210 F C 1.853 177.647 175.800 -0.009 0.000 1.090 210 F CA 1.505 59.501 58.000 -0.006 0.000 1.323 210 F CB -1.032 37.965 39.000 -0.005 0.000 1.028 210 F HN 0.486 nan 8.300 nan 0.000 0.492 211 G N -1.783 107.121 108.800 0.173 0.000 3.319 211 G HA2 0.379 4.339 3.960 -0.000 0.000 0.158 211 G HA3 0.379 4.339 3.960 -0.000 0.000 0.158 211 G C -0.838 174.085 174.900 0.038 0.000 1.205 211 G CA -0.415 44.737 45.100 0.087 0.000 1.252 211 G HN -0.135 nan 8.290 nan 0.000 0.668 212 Q N -0.528 119.285 119.800 0.023 0.000 2.378 212 Q HA 0.575 4.915 4.340 -0.000 0.000 0.276 212 Q C 0.522 176.520 176.000 -0.003 0.000 1.083 212 Q CA -0.116 55.684 55.803 -0.004 0.000 0.856 212 Q CB 1.558 30.284 28.738 -0.019 0.000 1.383 212 Q HN 1.803 nan 8.270 nan 0.000 0.458 213 G N -0.163 108.626 108.800 -0.019 0.000 2.157 213 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 213 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 213 G C 0.692 175.595 174.900 0.004 0.000 0.982 213 G CA 0.545 45.640 45.100 -0.009 0.000 0.650 213 G HN 0.688 nan 8.290 nan 0.000 0.527 214 A N 0.339 123.149 122.820 -0.016 0.000 2.119 214 A HA 0.485 4.805 4.320 -0.000 0.000 0.216 214 A C 2.526 180.096 177.584 -0.024 0.000 1.152 214 A CA 1.889 53.909 52.037 -0.029 0.000 0.708 214 A CB -0.517 18.444 19.000 -0.064 0.000 0.805 214 A HN 1.520 nan 8.150 nan 0.000 0.460 215 G N -0.392 108.395 108.800 -0.021 0.000 2.509 215 G HA2 0.090 4.050 3.960 -0.000 0.000 0.218 215 G HA3 0.090 4.050 3.960 -0.000 0.000 0.218 215 G C 1.230 176.130 174.900 0.001 0.000 1.124 215 G CA 0.944 46.029 45.100 -0.024 0.000 0.776 215 G HN 0.641 nan 8.290 nan 0.000 0.547 216 G N -0.066 108.761 108.800 0.045 0.000 2.920 216 G HA2 0.247 4.207 3.960 -0.000 0.000 0.208 216 G HA3 0.247 4.207 3.960 -0.000 0.000 0.208 216 G C 0.589 175.514 174.900 0.041 0.000 1.159 216 G CA -0.419 44.735 45.100 0.091 0.000 0.784 216 G HN 0.388 nan 8.290 nan 0.000 0.535 217 L N 0.844 122.077 121.223 0.016 0.000 2.559 217 L HA 0.423 4.763 4.340 -0.000 0.000 0.282 217 L C 1.364 178.239 176.870 0.009 0.000 1.232 217 L CA 1.803 56.647 54.840 0.008 0.000 0.885 217 L CB 0.546 42.596 42.059 -0.014 0.000 1.131 217 L HN 0.381 nan 8.230 nan 0.000 0.498 218 G N 3.363 112.180 108.800 0.028 0.000 2.376 218 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.208 218 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.208 218 G C 0.239 175.212 174.900 0.121 0.000 1.032 218 G CA 0.005 45.147 45.100 0.070 0.000 0.641 218 G HN 0.699 nan 8.290 nan 0.000 0.503 219 L N 3.863 125.097 121.223 0.019 0.000 2.513 219 L HA 0.305 4.645 4.340 -0.000 0.000 0.272 219 L C -1.028 175.800 176.870 -0.071 0.000 1.187 219 L CA -0.934 53.842 54.840 -0.107 0.000 0.895 219 L CB 0.608 42.570 42.059 -0.161 0.000 1.147 219 L HN 0.222 nan 8.230 nan 0.000 0.483 220 P HA 0.156 nan 4.420 nan 0.000 0.278 220 P C 0.081 177.317 177.300 -0.107 0.000 1.238 220 P CA -0.372 62.682 63.100 -0.076 0.000 0.794 220 P CB 1.220 32.880 31.700 -0.068 0.000 0.955 221 G N 1.103 109.840 108.800 -0.104 0.000 3.324 221 G HA2 0.099 4.059 3.960 -0.000 0.000 0.251 221 G HA3 0.099 4.059 3.960 -0.000 0.000 0.251 221 G C 0.081 174.783 174.900 -0.330 0.000 1.072 221 G CA -0.234 44.767 45.100 -0.166 0.000 0.787 221 G HN 0.640 nan 8.290 nan 0.000 0.537 222 D N -1.211 119.031 120.400 -0.263 0.000 2.433 222 D HA 0.337 4.977 4.640 -0.000 0.000 0.255 222 D C 0.096 176.141 176.300 -0.425 0.000 1.226 222 D CA -0.785 53.036 54.000 -0.298 0.000 1.015 222 D CB 0.632 41.380 40.800 -0.085 0.000 1.091 222 D HN -0.084 nan 8.370 nan 0.000 0.527 223 F N -0.910 119.067 119.950 0.044 0.000 2.639 223 F HA 0.179 4.706 4.527 -0.000 0.000 0.300 223 F C 1.007 176.838 175.800 0.051 0.000 1.109 223 F CA -0.457 57.570 58.000 0.046 0.000 1.335 223 F CB -0.428 38.598 39.000 0.043 0.000 1.014 223 F HN 0.364 nan 8.300 nan 0.000 0.537 224 T N -2.187 112.461 114.554 0.157 0.000 2.795 224 T HA 0.069 4.419 4.350 -0.000 0.000 0.314 224 T C -1.581 173.215 174.700 0.160 0.000 1.069 224 T CA -1.266 60.917 62.100 0.138 0.000 1.071 224 T CB 1.111 70.036 68.868 0.095 0.000 0.988 224 T HN -0.126 nan 8.240 nan 0.000 0.543 225 P HA -0.060 nan 4.420 nan 0.000 0.217 225 P C 1.940 179.416 177.300 0.293 0.000 1.151 225 P CA 1.237 64.469 63.100 0.220 0.000 0.828 225 P CB -0.163 31.674 31.700 0.230 0.000 0.788 226 S N 0.016 115.891 115.700 0.291 0.000 2.355 226 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 226 S C 2.185 176.929 174.600 0.241 0.000 1.031 226 S CA 1.194 59.614 58.200 0.367 0.000 0.993 226 S CB -1.598 61.778 63.200 0.295 0.000 0.859 226 S HN 0.111 nan 8.310 nan 0.000 0.453 227 A N 2.240 125.136 122.820 0.127 0.000 1.930 227 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 227 A C 2.375 179.971 177.584 0.021 0.000 1.175 227 A CA 1.089 53.137 52.037 0.018 0.000 0.627 227 A CB -0.541 18.443 19.000 -0.027 0.000 0.815 227 A HN 0.507 nan 8.150 nan 0.000 0.443 228 R N -2.099 118.457 120.500 0.093 0.000 2.092 228 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 228 R C 1.952 178.291 176.300 0.066 0.000 1.119 228 R CA 1.450 57.604 56.100 0.091 0.000 0.970 228 R CB -0.447 29.941 30.300 0.148 0.000 0.864 228 R HN 0.577 nan 8.270 nan 0.000 0.440 229 F N 1.555 121.486 119.950 -0.031 0.000 2.102 229 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 229 F C 1.944 177.701 175.800 -0.073 0.000 1.105 229 F CA 1.421 59.372 58.000 -0.081 0.000 1.239 229 F CB -0.220 38.675 39.000 -0.175 0.000 0.991 229 F HN -0.113 nan 8.300 nan 0.000 0.474 230 L N -0.253 121.099 121.223 0.216 0.000 2.046 230 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 230 L C 2.655 179.467 176.870 -0.097 0.000 1.077 230 L CA 1.291 56.181 54.840 0.083 0.000 0.747 230 L CB -0.635 41.315 42.059 -0.181 0.000 0.896 230 L HN 0.022 nan 8.230 nan 0.000 0.432 231 R N -0.545 119.825 120.500 -0.217 0.000 2.075 231 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 231 R C 2.260 178.365 176.300 -0.325 0.000 1.126 231 R CA 1.187 57.018 56.100 -0.447 0.000 0.963 231 R CB -0.504 29.641 30.300 -0.258 0.000 0.858 231 R HN 0.209 nan 8.270 nan 0.000 0.435 232 V N 1.206 121.025 119.914 -0.158 0.000 2.343 232 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 232 V C 2.515 178.515 176.094 -0.155 0.000 1.051 232 V CA 1.947 64.179 62.300 -0.115 0.000 1.036 232 V CB -0.717 31.000 31.823 -0.176 0.000 0.654 232 V HN 0.371 nan 8.190 nan 0.000 0.451 233 A N -1.026 121.642 122.820 -0.253 0.000 1.877 233 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 233 A C 2.075 179.496 177.584 -0.272 0.000 1.186 233 A CA 1.952 53.824 52.037 -0.276 0.000 0.620 233 A CB -0.778 18.073 19.000 -0.249 0.000 0.822 233 A HN 0.563 nan 8.150 nan 0.000 0.443 234 Y N -1.982 118.210 120.300 -0.180 0.000 2.314 234 Y HA -0.160 4.390 4.550 -0.000 0.000 0.293 234 Y C 2.206 178.236 175.900 0.217 0.000 1.129 234 Y CA 1.082 59.135 58.100 -0.079 0.000 1.201 234 Y CB -0.311 37.995 38.460 -0.256 0.000 0.999 234 Y HN 0.502 nan 8.280 nan 0.000 0.541 235 W N 0.003 121.410 121.300 0.179 0.000 2.518 235 W HA -0.073 4.587 4.660 -0.000 0.000 0.273 235 W C 2.427 178.977 176.519 0.051 0.000 1.247 235 W CA 0.233 57.659 57.345 0.134 0.000 1.288 235 W CB -0.055 29.463 29.460 0.097 0.000 1.107 235 W HN -0.111 nan 8.180 nan 0.000 0.586 236 K N 1.913 122.424 120.400 0.185 0.000 2.032 236 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 236 K C 2.051 178.648 176.600 -0.005 0.000 1.048 236 K CA 1.720 58.038 56.287 0.052 0.000 0.927 236 K CB -0.269 32.207 32.500 -0.040 0.000 0.712 236 K HN -0.029 nan 8.250 nan 0.000 0.441 237 K N -0.613 119.726 120.400 -0.103 0.000 2.032 237 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 237 K C 1.602 178.027 176.600 -0.292 0.000 1.048 237 K CA 1.814 57.919 56.287 -0.303 0.000 0.927 237 K CB -0.105 32.031 32.500 -0.607 0.000 0.712 237 K HN 0.215 nan 8.250 nan 0.000 0.441 238 Y N 0.340 120.738 120.300 0.163 0.000 2.478 238 Y HA 0.147 4.697 4.550 -0.000 0.000 0.261 238 Y C 0.522 176.471 175.900 0.081 0.000 1.127 238 Y CA 0.074 58.260 58.100 0.143 0.000 1.288 238 Y CB 0.204 38.802 38.460 0.230 0.000 1.084 238 Y HN -0.144 nan 8.280 nan 0.000 0.530 239 T N 2.097 116.766 114.554 0.191 0.000 2.916 239 T HA 0.011 4.361 4.350 -0.000 0.000 0.303 239 T C 0.188 174.918 174.700 0.049 0.000 1.025 239 T CA -0.390 61.760 62.100 0.084 0.000 1.142 239 T CB 0.333 69.242 68.868 0.068 0.000 0.947 239 T HN 0.185 nan 8.240 nan 0.000 0.544 240 E N 1.913 122.125 120.200 0.020 0.000 2.534 240 E HA -0.042 4.308 4.350 -0.000 0.000 0.264 240 E C 0.014 176.615 176.600 0.001 0.000 0.981 240 E CA 0.064 56.469 56.400 0.008 0.000 0.948 240 E CB 0.384 30.077 29.700 -0.012 0.000 0.934 240 E HN 0.185 nan 8.360 nan 0.000 0.459 241 K N 1.510 121.910 120.400 -0.000 0.000 2.412 241 K HA 0.144 4.464 4.320 -0.000 0.000 0.281 241 K C -0.582 176.009 176.600 -0.016 0.000 1.027 241 K CA -0.035 56.248 56.287 -0.008 0.000 0.989 241 K CB 0.871 33.368 32.500 -0.006 0.000 0.935 241 K HN 0.514 nan 8.250 nan 0.000 0.475 242 A N 3.737 126.543 122.820 -0.023 0.000 2.450 242 A HA 0.136 4.456 4.320 -0.000 0.000 0.255 242 A C 0.493 178.059 177.584 -0.029 0.000 1.096 242 A CA -0.078 51.939 52.037 -0.033 0.000 0.778 242 A CB 0.229 19.199 19.000 -0.051 0.000 1.031 242 A HN 0.730 nan 8.150 nan 0.000 0.494 243 K N 0.596 120.979 120.400 -0.028 0.000 2.379 243 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 243 K C 0.036 176.622 176.600 -0.024 0.000 1.031 243 K CA 0.942 57.215 56.287 -0.022 0.000 1.037 243 K CB 0.097 32.586 32.500 -0.019 0.000 0.824 243 K HN 0.957 nan 8.250 nan 0.000 0.516 244 N N -2.552 116.128 118.700 -0.034 0.000 3.106 244 N HA -0.030 4.710 4.740 -0.000 0.000 0.253 244 N C 0.166 175.645 175.510 -0.052 0.000 1.506 244 N CA -0.823 52.207 53.050 -0.032 0.000 0.876 244 N CB 0.577 39.048 38.487 -0.026 0.000 1.452 244 N HN -0.108 nan 8.380 nan 0.000 0.542 245 E N -0.823 119.349 120.200 -0.046 0.000 2.106 245 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 245 E C 1.121 177.625 176.600 -0.160 0.000 0.984 245 E CA 2.126 58.481 56.400 -0.074 0.000 0.806 245 E CB -0.248 29.445 29.700 -0.011 0.000 0.750 245 E HN 0.737 nan 8.360 nan 0.000 0.458 246 T N -1.508 112.967 114.554 -0.132 0.000 2.857 246 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 246 T C 1.700 176.283 174.700 -0.196 0.000 1.048 246 T CA 1.241 63.227 62.100 -0.190 0.000 1.139 246 T CB -0.310 68.495 68.868 -0.105 0.000 0.874 246 T HN 0.226 nan 8.240 nan 0.000 0.455 247 E N 1.161 121.284 120.200 -0.127 0.000 2.077 247 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 247 E C 2.548 179.064 176.600 -0.140 0.000 0.989 247 E CA 0.927 57.263 56.400 -0.106 0.000 0.800 247 E CB -0.692 28.968 29.700 -0.065 0.000 0.746 247 E HN 0.705 nan 8.360 nan 0.000 0.452 248 G N 1.218 109.923 108.800 -0.158 0.000 2.476 248 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 248 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 248 G C 1.759 176.478 174.900 -0.301 0.000 1.164 248 G CA 1.147 46.139 45.100 -0.180 0.000 0.768 248 G HN 0.145 nan 8.290 nan 0.000 0.560 249 V N 0.792 120.428 119.914 -0.464 0.000 2.295 249 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 249 V C 3.124 178.797 176.094 -0.703 0.000 1.049 249 V CA 2.355 64.189 62.300 -0.778 0.000 1.024 249 V CB -1.092 30.103 31.823 -1.046 0.000 0.648 249 V HN 0.397 nan 8.190 nan 0.000 0.447 250 T N 0.462 114.772 114.554 -0.406 0.000 2.622 250 T HA -0.246 4.104 4.350 -0.000 0.000 0.266 250 T C 1.721 176.376 174.700 -0.075 0.000 1.047 250 T CA 2.267 64.238 62.100 -0.215 0.000 1.159 250 T CB -0.611 68.209 68.868 -0.080 0.000 0.863 250 T HN 0.603 nan 8.240 nan 0.000 0.422 251 N N 0.682 119.368 118.700 -0.023 0.000 2.149 251 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 251 N C 1.637 177.168 175.510 0.035 0.000 1.019 251 N CA 0.621 53.705 53.050 0.057 0.000 0.857 251 N CB -0.208 38.279 38.487 0.002 0.000 0.997 251 N HN 0.078 nan 8.380 nan 0.000 0.426 252 L N 0.190 121.362 121.223 -0.085 0.000 2.083 252 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 252 L C 1.637 178.575 176.870 0.113 0.000 1.083 252 L CA 1.468 56.274 54.840 -0.057 0.000 0.752 252 L CB -0.844 41.091 42.059 -0.207 0.000 0.899 252 L HN 0.155 nan 8.230 nan 0.000 0.433 253 F N -1.224 118.652 119.950 -0.125 0.000 2.293 253 F HA -0.088 4.438 4.527 -0.000 0.000 0.297 253 F C 2.740 178.453 175.800 -0.146 0.000 1.089 253 F CA 0.585 58.488 58.000 -0.161 0.000 1.377 253 F CB -1.075 37.791 39.000 -0.223 0.000 1.051 253 F HN 0.257 nan 8.300 nan 0.000 0.511 254 H N -0.276 118.871 119.070 0.128 0.000 2.389 254 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 254 H C 2.473 177.838 175.328 0.061 0.000 1.081 254 H CA 1.510 57.592 56.048 0.056 0.000 1.345 254 H CB -0.353 29.412 29.762 0.005 0.000 1.393 254 H HN 0.232 nan 8.280 nan 0.000 0.520 255 I N 0.464 121.154 120.570 0.200 0.000 2.252 255 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 255 I C 2.161 178.386 176.117 0.179 0.000 1.102 255 I CA 0.818 62.233 61.300 0.191 0.000 1.385 255 I CB -0.109 37.986 38.000 0.160 0.000 1.064 255 I HN 0.086 nan 8.210 nan 0.000 0.414 256 L N 0.288 121.589 121.223 0.130 0.000 2.552 256 L HA -0.074 4.266 4.340 -0.000 0.000 0.227 256 L C 2.537 179.454 176.870 0.078 0.000 1.146 256 L CA 0.727 55.617 54.840 0.083 0.000 0.858 256 L CB -0.471 41.609 42.059 0.036 0.000 0.969 256 L HN 0.340 nan 8.230 nan 0.000 0.451 257 S N -0.998 114.758 115.700 0.094 0.000 2.474 257 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 257 S C 2.045 176.733 174.600 0.147 0.000 0.997 257 S CA 0.969 59.220 58.200 0.085 0.000 0.949 257 S CB -0.293 62.956 63.200 0.083 0.000 0.766 257 S HN 0.515 nan 8.310 nan 0.000 0.517 258 S N 0.982 116.802 115.700 0.199 0.000 2.562 258 S HA 0.103 4.573 4.470 -0.000 0.000 0.221 258 S C 1.235 175.996 174.600 0.268 0.000 0.975 258 S CA 0.298 58.649 58.200 0.250 0.000 0.918 258 S CB -0.189 63.239 63.200 0.381 0.000 0.772 258 S HN 1.066 nan 8.310 nan 0.000 0.531 259 V N -1.532 118.537 119.914 0.258 0.000 3.166 259 V HA 0.412 4.532 4.120 -0.000 0.000 0.332 259 V C 0.055 176.286 176.094 0.229 0.000 1.434 259 V CA -0.804 61.691 62.300 0.325 0.000 1.121 259 V CB -0.792 31.146 31.823 0.192 0.000 1.062 259 V HN 0.431 nan 8.190 nan 0.000 0.489 260 N N 2.164 120.962 118.700 0.164 0.000 2.411 260 N HA 0.322 5.062 4.740 -0.000 0.000 0.259 260 N C -0.591 174.869 175.510 -0.082 0.000 1.103 260 N CA -0.280 52.787 53.050 0.029 0.000 0.954 260 N CB 0.890 39.389 38.487 0.021 0.000 1.085 260 N HN 0.550 nan 8.380 nan 0.000 0.485 261 I N 5.614 126.044 120.570 -0.234 0.000 2.297 261 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 261 I C -2.033 174.053 176.117 -0.051 0.000 1.033 261 I CA -2.054 58.976 61.300 -0.451 0.000 1.253 261 I CB 1.210 38.856 38.000 -0.590 0.000 1.396 261 I HN 0.299 nan 8.210 nan 0.000 0.476 262 P HA 0.040 nan 4.420 nan 0.000 0.270 262 P C -0.581 176.778 177.300 0.097 0.000 1.223 262 P CA -0.485 62.725 63.100 0.184 0.000 0.785 262 P CB 0.594 32.360 31.700 0.109 0.000 0.923 263 K N 1.204 121.642 120.400 0.063 0.000 2.379 263 K HA 0.383 4.703 4.320 -0.000 0.000 0.284 263 K C 1.173 177.714 176.600 -0.099 0.000 1.044 263 K CA 1.131 57.291 56.287 -0.212 0.000 0.974 263 K CB -0.647 31.552 32.500 -0.500 0.000 0.962 263 K HN 0.713 nan 8.250 nan 0.000 0.474 264 G N 1.622 110.372 108.800 -0.083 0.000 2.278 264 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.210 264 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.210 264 G C 0.674 175.570 174.900 -0.006 0.000 1.000 264 G CA 0.149 45.223 45.100 -0.043 0.000 0.635 264 G HN 0.736 nan 8.290 nan 0.000 0.495 265 V N -1.086 118.834 119.914 0.008 0.000 2.951 265 V HA 0.562 4.682 4.120 -0.000 0.000 0.255 265 V C 0.908 177.036 176.094 0.057 0.000 1.088 265 V CA 1.072 63.402 62.300 0.051 0.000 1.109 265 V CB 0.432 32.316 31.823 0.102 0.000 0.724 265 V HN 0.613 nan 8.190 nan 0.000 0.471 266 V N 2.508 122.430 119.914 0.013 0.000 2.443 266 V HA 0.526 4.646 4.120 -0.000 0.000 0.293 266 V C -0.462 175.629 176.094 -0.005 0.000 1.021 266 V CA -0.466 61.847 62.300 0.021 0.000 0.848 266 V CB 1.476 33.304 31.823 0.007 0.000 0.998 266 V HN 0.356 nan 8.190 nan 0.000 0.424 267 L N 4.281 125.502 121.223 -0.003 0.000 2.334 267 L HA 0.675 5.015 4.340 -0.000 0.000 0.273 267 L C 0.910 177.764 176.870 -0.026 0.000 1.013 267 L CA -0.498 54.330 54.840 -0.020 0.000 0.816 267 L CB 2.307 44.356 42.059 -0.016 0.000 1.278 267 L HN 0.746 nan 8.230 nan 0.000 0.431 268 T N -2.723 111.803 114.554 -0.047 0.000 2.729 268 T HA 0.137 4.487 4.350 -0.000 0.000 0.298 268 T C 0.927 175.605 174.700 -0.037 0.000 1.013 268 T CA -0.600 61.469 62.100 -0.052 0.000 0.957 268 T CB 0.458 69.276 68.868 -0.084 0.000 1.130 268 T HN 0.617 nan 8.240 nan 0.000 0.526 269 N N 0.498 119.177 118.700 -0.035 0.000 2.396 269 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 269 N C 1.191 176.684 175.510 -0.029 0.000 1.028 269 N CA 0.802 53.836 53.050 -0.028 0.000 0.893 269 N CB -0.086 38.384 38.487 -0.028 0.000 0.967 269 N HN 0.659 nan 8.380 nan 0.000 0.440 270 E N 0.325 120.504 120.200 -0.036 0.000 2.511 270 E HA 0.092 4.442 4.350 -0.000 0.000 0.196 270 E C 1.172 177.754 176.600 -0.031 0.000 1.066 270 E CA 0.315 56.696 56.400 -0.033 0.000 0.871 270 E CB -0.242 29.435 29.700 -0.038 0.000 0.863 270 E HN 0.412 nan 8.360 nan 0.000 0.520 271 G N 0.763 109.544 108.800 -0.031 0.000 2.143 271 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.249 271 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.249 271 G C -0.009 174.871 174.900 -0.033 0.000 0.981 271 G CA 0.159 45.243 45.100 -0.027 0.000 0.665 271 G HN 0.238 nan 8.290 nan 0.000 0.528 272 K N 0.568 120.941 120.400 -0.046 0.000 2.098 272 K HA 0.545 4.865 4.320 -0.000 0.000 0.258 272 K C 0.053 176.621 176.600 -0.054 0.000 0.973 272 K CA -0.391 55.864 56.287 -0.052 0.000 0.898 272 K CB 1.094 33.551 32.500 -0.071 0.000 1.057 272 K HN 0.088 nan 8.250 nan 0.000 0.447 273 T N 1.449 115.982 114.554 -0.035 0.000 2.761 273 T HA 0.052 4.402 4.350 -0.000 0.000 0.296 273 T C -0.528 174.200 174.700 0.046 0.000 0.934 273 T CA -0.328 61.768 62.100 -0.008 0.000 1.091 273 T CB 0.493 69.342 68.868 -0.032 0.000 0.896 273 T HN 0.407 nan 8.240 nan 0.000 0.515 274 D N 2.898 123.298 120.400 0.001 0.000 2.373 274 D HA 0.419 5.059 4.640 -0.000 0.000 0.227 274 D C -0.813 175.490 176.300 0.005 0.000 1.091 274 D CA -0.442 53.519 54.000 -0.064 0.000 0.840 274 D CB 0.259 40.987 40.800 -0.120 0.000 1.060 274 D HN 0.553 nan 8.370 nan 0.000 0.502 275 Y N -0.565 119.635 120.300 -0.167 0.000 2.644 275 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 275 Y C -0.554 175.275 175.900 -0.118 0.000 1.119 275 Y CA -1.415 56.579 58.100 -0.177 0.000 1.060 275 Y CB 0.593 38.903 38.460 -0.250 0.000 1.294 275 Y HN -0.014 nan 8.280 nan 0.000 0.472 276 T N 3.085 117.609 114.554 -0.049 0.000 2.855 276 T HA 0.240 4.590 4.350 -0.000 0.000 0.290 276 T C 1.276 175.961 174.700 -0.024 0.000 0.941 276 T CA 0.107 62.151 62.100 -0.094 0.000 1.030 276 T CB -0.449 68.401 68.868 -0.030 0.000 0.935 276 T HN 0.683 nan 8.240 nan 0.000 0.564 277 I N 2.497 122.921 120.570 -0.242 0.000 2.226 277 I HA -0.040 4.129 4.170 -0.000 0.000 0.245 277 I C 0.624 176.808 176.117 0.111 0.000 1.100 277 I CA 1.228 62.496 61.300 -0.053 0.000 1.374 277 I CB 0.060 38.027 38.000 -0.054 0.000 1.057 277 I HN 0.709 nan 8.210 nan 0.000 0.413 278 Y N -2.540 117.723 120.300 -0.062 0.000 2.689 278 Y HA 0.612 5.162 4.550 -0.000 0.000 0.333 278 Y C -1.011 174.821 175.900 -0.114 0.000 1.208 278 Y CA -1.432 56.593 58.100 -0.125 0.000 1.055 278 Y CB 0.847 39.179 38.460 -0.214 0.000 1.304 278 Y HN -0.386 nan 8.280 nan 0.000 0.455 279 T N 2.260 116.806 114.554 -0.013 0.000 2.881 279 T HA 0.678 5.027 4.350 -0.000 0.000 0.290 279 T C -1.104 173.609 174.700 0.022 0.000 1.000 279 T CA -0.724 61.256 62.100 -0.201 0.000 0.978 279 T CB 1.247 69.777 68.868 -0.563 0.000 0.997 279 T HN 0.914 nan 8.240 nan 0.000 0.443 280 S N 1.185 116.989 115.700 0.174 0.000 2.595 280 S HA 0.957 5.427 4.470 -0.000 0.000 0.281 280 S C -0.811 173.919 174.600 0.217 0.000 1.117 280 S CA -1.044 57.305 58.200 0.248 0.000 0.873 280 S CB 2.084 65.376 63.200 0.152 0.000 1.108 280 S HN 1.037 nan 8.310 nan 0.000 0.477 281 A N 2.062 124.954 122.820 0.120 0.000 2.479 281 A HA 0.962 5.282 4.320 -0.000 0.000 0.296 281 A C -0.670 176.941 177.584 0.045 0.000 1.121 281 A CA -1.084 50.951 52.037 -0.002 0.000 0.743 281 A CB 1.602 20.449 19.000 -0.255 0.000 1.323 281 A HN 1.421 nan 8.150 nan 0.000 0.415 282 M N 0.024 119.706 119.600 0.137 0.000 2.413 282 M HA 0.571 5.051 4.480 -0.000 0.000 0.287 282 M C -1.552 174.875 176.300 0.212 0.000 1.186 282 M CA -0.405 55.039 55.300 0.240 0.000 0.927 282 M CB 1.263 34.051 32.600 0.315 0.000 1.715 282 M HN 0.742 nan 8.290 nan 0.000 0.478 283 C N 2.357 121.788 119.300 0.219 0.000 2.322 283 C HA 0.824 5.284 4.460 -0.000 0.000 0.324 283 C C 1.557 176.621 174.990 0.124 0.000 1.284 283 C CA 0.461 59.571 59.018 0.154 0.000 1.606 283 C CB 0.912 28.748 27.740 0.160 0.000 2.251 283 C HN 1.087 nan 8.230 nan 0.000 0.502 284 A N 3.727 126.604 122.820 0.094 0.000 1.877 284 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 284 A C 1.951 179.566 177.584 0.051 0.000 1.186 284 A CA 1.721 53.799 52.037 0.069 0.000 0.620 284 A CB -0.511 18.518 19.000 0.048 0.000 0.822 284 A HN 0.907 nan 8.150 nan 0.000 0.443 285 Q N 0.357 120.183 119.800 0.045 0.000 2.050 285 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 285 Q C 2.443 178.466 176.000 0.039 0.000 0.980 285 Q CA 2.247 58.069 55.803 0.033 0.000 0.840 285 Q CB -0.458 28.297 28.738 0.028 0.000 0.898 285 Q HN 0.816 nan 8.270 nan 0.000 0.424 286 S N -0.033 115.699 115.700 0.054 0.000 2.478 286 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 286 S C 0.280 174.909 174.600 0.050 0.000 1.008 286 S CA 0.189 58.420 58.200 0.051 0.000 0.928 286 S CB -0.002 63.238 63.200 0.068 0.000 0.781 286 S HN 0.306 nan 8.310 nan 0.000 0.518 287 K N 0.854 121.294 120.400 0.067 0.000 3.077 287 K HA -0.161 4.159 4.320 -0.000 0.000 0.264 287 K C -1.323 175.313 176.600 0.060 0.000 1.008 287 K CA 0.737 57.071 56.287 0.077 0.000 0.740 287 K CB -3.126 29.415 32.500 0.069 0.000 1.273 287 K HN 0.473 nan 8.250 nan 0.000 0.477 288 N N 0.622 119.346 118.700 0.040 0.000 2.498 288 N HA 0.305 5.045 4.740 -0.000 0.000 0.287 288 N C -0.771 174.697 175.510 -0.070 0.000 1.097 288 N CA -0.382 52.607 53.050 -0.103 0.000 0.973 288 N CB 0.647 38.979 38.487 -0.259 0.000 1.153 288 N HN 0.283 nan 8.380 nan 0.000 0.472 289 Y N 1.962 122.107 120.300 -0.258 0.000 2.352 289 Y HA 0.407 4.957 4.550 -0.000 0.000 0.339 289 Y C -1.294 174.523 175.900 -0.139 0.000 0.992 289 Y CA -0.705 57.357 58.100 -0.064 0.000 1.100 289 Y CB 0.654 39.129 38.460 0.025 0.000 1.192 289 Y HN 0.427 nan 8.280 nan 0.000 0.458 290 Y N 6.587 126.774 120.300 -0.189 0.000 2.446 290 Y HA 0.607 5.157 4.550 -0.000 0.000 0.345 290 Y C -0.948 174.991 175.900 0.065 0.000 0.984 290 Y CA -1.246 56.835 58.100 -0.031 0.000 1.058 290 Y CB 1.595 40.013 38.460 -0.070 0.000 1.220 290 Y HN 0.525 nan 8.280 nan 0.000 0.455 291 F N 0.257 120.293 119.950 0.144 0.000 2.654 291 F HA 0.782 5.309 4.527 -0.000 0.000 0.308 291 F C -1.658 174.143 175.800 0.001 0.000 1.108 291 F CA -1.446 56.594 58.000 0.066 0.000 0.957 291 F CB 1.839 40.847 39.000 0.013 0.000 1.309 291 F HN 0.379 nan 8.300 nan 0.000 0.446 292 K N 2.282 122.662 120.400 -0.033 0.000 2.477 292 K HA 0.780 5.100 4.320 -0.000 0.000 0.255 292 K C -2.434 174.109 176.600 -0.094 0.000 0.952 292 K CA -0.737 55.444 56.287 -0.178 0.000 0.826 292 K CB 2.525 34.867 32.500 -0.264 0.000 1.331 292 K HN 0.684 nan 8.250 nan 0.000 0.437 293 L N 1.596 122.753 121.223 -0.109 0.000 2.286 293 L HA 0.345 4.685 4.340 -0.000 0.000 0.265 293 L C 1.170 178.043 176.870 0.004 0.000 1.012 293 L CA -0.822 53.970 54.840 -0.080 0.000 0.818 293 L CB 0.619 42.591 42.059 -0.146 0.000 1.337 293 L HN 0.831 nan 8.230 nan 0.000 0.438 294 Y N 0.238 120.534 120.300 -0.006 0.000 2.207 294 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 294 Y C 1.487 177.400 175.900 0.021 0.000 1.156 294 Y CA 2.013 60.139 58.100 0.044 0.000 1.182 294 Y CB 0.297 38.865 38.460 0.181 0.000 0.979 294 Y HN 0.640 nan 8.280 nan 0.000 0.521 295 D N -0.534 119.970 120.400 0.172 0.000 2.350 295 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 295 D C -0.269 176.036 176.300 0.008 0.000 1.031 295 D CA 0.412 54.468 54.000 0.094 0.000 0.861 295 D CB -0.017 40.885 40.800 0.170 0.000 0.926 295 D HN 0.186 nan 8.370 nan 0.000 0.520 296 N N -0.004 118.680 118.700 -0.027 0.000 2.519 296 N HA 0.013 4.753 4.740 -0.000 0.000 0.286 296 N C -0.015 175.437 175.510 -0.096 0.000 1.079 296 N CA -0.205 52.815 53.050 -0.050 0.000 0.878 296 N CB 1.880 40.350 38.487 -0.029 0.000 1.375 296 N HN -0.360 nan 8.380 nan 0.000 0.514 297 S N 2.337 117.978 115.700 -0.098 0.000 2.527 297 S HA 0.133 4.603 4.470 -0.000 0.000 0.222 297 S C 0.712 175.253 174.600 -0.097 0.000 0.985 297 S CA 0.103 58.236 58.200 -0.112 0.000 0.921 297 S CB 0.035 63.176 63.200 -0.098 0.000 0.772 297 S HN 0.525 nan 8.310 nan 0.000 0.529 298 R N 1.457 121.904 120.500 -0.090 0.000 2.389 298 R HA 0.294 4.634 4.340 -0.000 0.000 0.295 298 R C -0.702 175.525 176.300 -0.122 0.000 1.075 298 R CA -0.218 55.832 56.100 -0.083 0.000 1.005 298 R CB 0.310 30.568 30.300 -0.071 0.000 0.987 298 R HN 0.337 nan 8.270 nan 0.000 0.452 299 I N 2.764 123.286 120.570 -0.079 0.000 2.496 299 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 299 I C 0.208 176.222 176.117 -0.171 0.000 1.080 299 I CA 0.401 61.653 61.300 -0.080 0.000 1.404 299 I CB 1.571 39.617 38.000 0.077 0.000 1.403 299 I HN 0.542 nan 8.210 nan 0.000 0.539 300 S N 4.593 120.045 115.700 -0.413 0.000 2.509 300 S HA 0.797 5.267 4.470 -0.000 0.000 0.297 300 S C -0.378 174.058 174.600 -0.272 0.000 1.118 300 S CA -0.660 57.272 58.200 -0.446 0.000 1.074 300 S CB 1.848 64.581 63.200 -0.778 0.000 1.038 300 S HN 0.708 nan 8.310 nan 0.000 0.498 301 A N 2.226 124.948 122.820 -0.163 0.000 2.371 301 A HA 0.800 5.120 4.320 -0.000 0.000 0.311 301 A C -1.146 176.316 177.584 -0.203 0.000 1.068 301 A CA -0.611 51.290 52.037 -0.226 0.000 0.744 301 A CB 1.123 19.939 19.000 -0.306 0.000 1.239 301 A HN 0.600 nan 8.150 nan 0.000 0.435 302 V N 1.531 121.323 119.914 -0.204 0.000 2.540 302 V HA 0.573 4.693 4.120 -0.000 0.000 0.302 302 V C 0.289 176.261 176.094 -0.203 0.000 1.035 302 V CA -0.476 61.654 62.300 -0.285 0.000 0.873 302 V CB 1.953 33.547 31.823 -0.382 0.000 0.992 302 V HN 0.949 nan 8.190 nan 0.000 0.428 303 S N 3.870 119.467 115.700 -0.170 0.000 2.438 303 S HA 0.348 4.818 4.470 -0.000 0.000 0.293 303 S C 0.677 175.252 174.600 -0.041 0.000 1.141 303 S CA -0.550 57.596 58.200 -0.090 0.000 1.080 303 S CB 1.049 64.213 63.200 -0.060 0.000 0.978 303 S HN 0.669 nan 8.310 nan 0.000 0.479 304 L N 6.288 127.504 121.223 -0.011 0.000 1.994 304 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 304 L C 2.031 178.913 176.870 0.021 0.000 1.071 304 L CA 1.961 56.809 54.840 0.012 0.000 0.745 304 L CB -0.535 41.544 42.059 0.035 0.000 0.892 304 L HN 0.679 nan 8.230 nan 0.000 0.431 305 M N -0.194 119.419 119.600 0.021 0.000 2.267 305 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 305 M C 2.337 178.651 176.300 0.023 0.000 1.063 305 M CA 1.520 56.834 55.300 0.024 0.000 1.090 305 M CB -1.996 30.617 32.600 0.022 0.000 1.392 305 M HN 0.461 nan 8.290 nan 0.000 0.422 306 A N -0.576 122.257 122.820 0.021 0.000 2.121 306 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 306 A C 1.230 178.839 177.584 0.041 0.000 1.154 306 A CA 0.878 52.932 52.037 0.028 0.000 0.679 306 A CB -0.218 18.797 19.000 0.026 0.000 0.795 306 A HN 0.333 nan 8.150 nan 0.000 0.458 307 E N 0.026 120.254 120.200 0.047 0.000 2.292 307 E HA 0.108 4.458 4.350 -0.000 0.000 0.258 307 E C -0.480 176.137 176.600 0.027 0.000 1.115 307 E CA -0.749 55.681 56.400 0.050 0.000 0.929 307 E CB 0.238 29.978 29.700 0.065 0.000 1.161 307 E HN 0.453 nan 8.360 nan 0.000 0.453 308 N N 1.603 120.313 118.700 0.017 0.000 2.439 308 N HA -0.004 4.736 4.740 -0.000 0.000 0.243 308 N C 0.151 175.663 175.510 0.003 0.000 1.088 308 N CA -0.392 52.663 53.050 0.009 0.000 0.940 308 N CB 0.286 38.775 38.487 0.004 0.000 1.180 308 N HN 0.072 nan 8.380 nan 0.000 0.505 309 L N 3.360 124.588 121.223 0.008 0.000 2.622 309 L HA 0.006 4.346 4.340 -0.000 0.000 0.233 309 L C 0.737 177.610 176.870 0.005 0.000 1.156 309 L CA 1.039 55.882 54.840 0.005 0.000 0.866 309 L CB -0.777 41.296 42.059 0.023 0.000 0.980 309 L HN 0.611 nan 8.230 nan 0.000 0.448 310 N N -2.096 116.608 118.700 0.006 0.000 2.214 310 N HA 0.044 4.784 4.740 -0.000 0.000 0.214 310 N C 0.573 176.087 175.510 0.007 0.000 1.132 310 N CA -0.086 52.968 53.050 0.007 0.000 0.856 310 N CB 0.438 38.929 38.487 0.006 0.000 1.020 310 N HN 0.109 nan 8.380 nan 0.000 0.509 311 S N 0.979 116.681 115.700 0.002 0.000 2.560 311 S HA -0.108 4.362 4.470 -0.000 0.000 0.276 311 S C 1.247 175.862 174.600 0.026 0.000 1.350 311 S CA 0.016 58.218 58.200 0.003 0.000 1.024 311 S CB 0.650 63.842 63.200 -0.013 0.000 0.864 311 S HN 0.427 nan 8.310 nan 0.000 0.536 312 Q N 0.804 120.623 119.800 0.031 0.000 2.282 312 Q HA 0.303 4.643 4.340 -0.000 0.000 0.206 312 Q C -0.763 175.312 176.000 0.124 0.000 0.878 312 Q CA -0.246 55.592 55.803 0.058 0.000 0.944 312 Q CB 0.128 28.873 28.738 0.012 0.000 1.100 312 Q HN 0.516 nan 8.270 nan 0.000 0.509 313 D N 0.856 121.304 120.400 0.081 0.000 2.340 313 D HA 0.328 4.968 4.640 -0.000 0.000 0.240 313 D C -0.816 175.463 176.300 -0.036 0.000 1.001 313 D CA -0.747 53.297 54.000 0.074 0.000 0.888 313 D CB 1.740 42.543 40.800 0.004 0.000 1.310 313 D HN -0.029 nan 8.370 nan 0.000 0.474 314 L N 1.423 122.572 121.223 -0.122 0.000 2.462 314 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 314 L C 0.036 176.792 176.870 -0.190 0.000 1.166 314 L CA 0.298 54.971 54.840 -0.277 0.000 0.880 314 L CB -0.030 41.835 42.059 -0.323 0.000 1.142 314 L HN 0.268 nan 8.230 nan 0.000 0.473 315 I N 3.205 123.663 120.570 -0.186 0.000 2.315 315 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 315 I C 0.365 176.364 176.117 -0.197 0.000 1.006 315 I CA -0.196 60.992 61.300 -0.186 0.000 1.265 315 I CB 1.251 39.174 38.000 -0.128 0.000 1.387 315 I HN 0.680 nan 8.210 nan 0.000 0.475 316 T N 2.837 117.223 114.554 -0.280 0.000 2.887 316 T HA 0.692 5.042 4.350 -0.000 0.000 0.288 316 T C -0.747 173.752 174.700 -0.336 0.000 1.021 316 T CA -0.641 61.339 62.100 -0.199 0.000 1.000 316 T CB 1.298 70.071 68.868 -0.158 0.000 1.034 316 T HN 0.133 nan 8.240 nan 0.000 0.467 317 F N 0.632 120.553 119.950 -0.050 0.000 2.507 317 F HA 0.589 5.116 4.527 -0.000 0.000 0.325 317 F C 0.454 176.286 175.800 0.052 0.000 1.116 317 F CA -1.065 56.950 58.000 0.024 0.000 0.930 317 F CB 2.059 41.106 39.000 0.080 0.000 1.146 317 F HN 0.607 nan 8.300 nan 0.000 0.447 318 E N 1.859 122.203 120.200 0.240 0.000 2.343 318 E HA 0.191 4.541 4.350 -0.000 0.000 0.269 318 E C -1.218 175.623 176.600 0.401 0.000 1.047 318 E CA -0.388 56.133 56.400 0.202 0.000 0.874 318 E CB 0.648 30.423 29.700 0.125 0.000 1.033 318 E HN 0.326 nan 8.360 nan 0.000 0.409 319 W N 2.329 123.701 121.300 0.119 0.000 2.251 319 W HA 0.095 4.755 4.660 -0.000 0.000 0.327 319 W C 0.069 176.695 176.519 0.180 0.000 1.361 319 W CA -0.413 57.048 57.345 0.193 0.000 1.234 319 W CB 0.119 29.662 29.460 0.137 0.000 1.212 319 W HN 0.392 nan 8.180 nan 0.000 0.557 320 D N 2.945 123.575 120.400 0.385 0.000 2.479 320 D HA 0.126 4.766 4.640 -0.000 0.000 0.218 320 D C 0.810 177.228 176.300 0.197 0.000 1.131 320 D CA -0.191 53.949 54.000 0.233 0.000 0.916 320 D CB 0.275 41.167 40.800 0.154 0.000 1.022 320 D HN 0.271 nan 8.370 nan 0.000 0.515 321 R N 2.293 122.924 120.500 0.219 0.000 2.404 321 R HA 0.076 4.415 4.340 -0.000 0.000 0.236 321 R C -0.147 176.232 176.300 0.131 0.000 1.044 321 R CA -0.027 56.191 56.100 0.196 0.000 1.133 321 R CB 0.181 30.630 30.300 0.249 0.000 1.142 321 R HN 0.022 nan 8.270 nan 0.000 0.512 322 K N 0.377 120.835 120.400 0.097 0.000 2.164 322 K HA 0.124 4.444 4.320 -0.000 0.000 0.258 322 K C -0.630 175.993 176.600 0.039 0.000 0.951 322 K CA -0.790 55.536 56.287 0.066 0.000 0.844 322 K CB 1.480 34.014 32.500 0.057 0.000 1.099 322 K HN -0.230 nan 8.250 nan 0.000 0.435 323 Q N 1.908 121.723 119.800 0.024 0.000 2.242 323 Q HA -0.063 4.277 4.340 -0.000 0.000 0.284 323 Q C -0.727 175.272 176.000 -0.001 0.000 1.130 323 Q CA 0.615 56.417 55.803 -0.000 0.000 0.940 323 Q CB 0.123 28.856 28.738 -0.008 0.000 1.146 323 Q HN 0.335 nan 8.270 nan 0.000 0.388 324 D N 5.169 125.563 120.400 -0.010 0.000 2.551 324 D HA 0.099 4.739 4.640 -0.000 0.000 0.223 324 D C -0.535 175.757 176.300 -0.012 0.000 1.144 324 D CA -0.117 53.879 54.000 -0.008 0.000 1.025 324 D CB -0.376 40.416 40.800 -0.014 0.000 1.085 324 D HN 0.573 nan 8.370 nan 0.000 0.506 325 I N 2.283 122.849 120.570 -0.007 0.000 2.441 325 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 325 I C 0.977 177.091 176.117 -0.005 0.000 1.049 325 I CA -0.415 60.881 61.300 -0.008 0.000 1.381 325 I CB 0.853 38.850 38.000 -0.006 0.000 1.409 325 I HN 0.005 nan 8.210 nan 0.000 0.523 326 K N 7.268 127.664 120.400 -0.007 0.000 2.285 326 K HA 0.188 4.508 4.320 -0.000 0.000 0.286 326 K C -0.504 176.094 176.600 -0.003 0.000 1.072 326 K CA -0.449 55.836 56.287 -0.004 0.000 0.913 326 K CB 0.560 33.057 32.500 -0.005 0.000 1.067 326 K HN 0.495 nan 8.250 nan 0.000 0.479 327 Q N 5.037 124.837 119.800 -0.000 0.000 2.294 327 Q HA 0.112 4.451 4.340 -0.000 0.000 0.257 327 Q C 0.429 176.429 176.000 -0.000 0.000 0.955 327 Q CA -0.162 55.641 55.803 0.000 0.000 0.936 327 Q CB 1.084 29.823 28.738 0.002 0.000 1.188 327 Q HN 0.680 nan 8.270 nan 0.000 0.420 328 L N 1.987 123.209 121.223 -0.001 0.000 2.558 328 L HA -0.012 4.328 4.340 -0.000 0.000 0.225 328 L C 0.839 177.709 176.870 0.000 0.000 1.128 328 L CA 0.372 55.212 54.840 -0.001 0.000 0.868 328 L CB -0.161 41.898 42.059 -0.002 0.000 1.006 328 L HN 0.706 nan 8.230 nan 0.000 0.454 329 N N -1.279 117.421 118.700 0.000 0.000 2.093 329 N HA -0.042 4.698 4.740 -0.000 0.000 0.226 329 N C -0.599 174.912 175.510 0.002 0.000 1.388 329 N CA -0.273 52.777 53.050 0.001 0.000 0.752 329 N CB 0.129 38.616 38.487 0.000 0.000 1.240 329 N HN 0.172 nan 8.380 nan 0.000 0.529 330 Q N -0.193 119.608 119.800 0.002 0.000 2.264 330 Q HA -0.085 4.255 4.340 -0.000 0.000 0.291 330 Q C -0.862 175.139 176.000 0.002 0.000 1.246 330 Q CA 0.552 56.356 55.803 0.003 0.000 0.633 330 Q CB -1.900 26.839 28.738 0.003 0.000 0.962 330 Q HN 0.496 nan 8.270 nan 0.000 0.338 331 V N -0.903 119.013 119.914 0.002 0.000 2.713 331 V HA 0.723 4.843 4.120 -0.000 0.000 0.307 331 V C 0.270 176.366 176.094 0.003 0.000 1.052 331 V CA -0.575 61.726 62.300 0.002 0.000 0.967 331 V CB 2.135 33.959 31.823 0.001 0.000 1.019 331 V HN 0.413 nan 8.190 nan 0.000 0.459 332 N N 0.000 118.702 118.700 0.003 0.000 1.763 332 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 332 N CA 0.000 53.052 53.050 0.004 0.000 0.885 332 N CB 0.000 38.489 38.487 0.004 0.000 1.341 332 N HN 0.000 nan 8.380 nan 0.000 0.667