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 3pu9_1_A DATA FIRST_RESID 5 DATA SEQUENCE PVTIELAVAK THKFGTRESG DTVELVERPG GGFSAVLVDG QGSGAGAKRL DATA SEQUENCE SLLVAGAAVR LLNEGVRDGA AARAAHDFLY AXRDGKVSAA LDILSVDLAS DATA SEQUENCE RSVLVTRNSE VPXLLGRNGE FEQISESGGR IGIYRHTRPR VLEFPAEPGL DATA SEQUENCE TVILVSDGII GAGGRRGQPL EFLATGGRVA GPETPAQAIA DELLEAALVA DATA SEQUENCE DDGRAGDDXT VVVLRLRNVE EVEPIRRXAL TVPLG 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.306 177.300 0.010 0.000 1.155 5 P CA 0.000 63.105 63.100 0.008 0.000 0.800 5 P CB 0.000 31.706 31.700 0.009 0.000 0.726 6 V N -2.296 117.626 119.914 0.015 0.000 2.823 6 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 6 V C -0.332 175.780 176.094 0.030 0.000 1.072 6 V CA -0.476 61.836 62.300 0.019 0.000 0.937 6 V CB 2.079 33.913 31.823 0.017 0.000 1.013 6 V HN 0.577 nan 8.190 nan 0.000 0.430 7 T N 4.812 119.385 114.554 0.033 0.000 2.799 7 T HA 0.708 5.058 4.350 -0.000 0.000 0.286 7 T C -0.252 174.484 174.700 0.059 0.000 0.973 7 T CA 0.081 62.207 62.100 0.044 0.000 1.035 7 T CB 0.721 69.609 68.868 0.033 0.000 0.932 7 T HN 0.597 nan 8.240 nan 0.000 0.469 8 I N 3.329 123.954 120.570 0.091 0.000 2.354 8 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 8 I C 0.273 176.468 176.117 0.130 0.000 0.989 8 I CA -0.540 60.844 61.300 0.140 0.000 1.188 8 I CB 1.459 39.603 38.000 0.240 0.000 1.342 8 I HN 0.527 nan 8.210 nan 0.000 0.457 9 E N 6.261 126.531 120.200 0.116 0.000 2.210 9 E HA 0.601 4.951 4.350 -0.000 0.000 0.266 9 E C -1.365 175.297 176.600 0.103 0.000 0.883 9 E CA -0.887 55.559 56.400 0.078 0.000 0.761 9 E CB 2.997 32.728 29.700 0.052 0.000 1.156 9 E HN 0.295 nan 8.360 nan 0.000 0.412 10 L N 2.253 123.506 121.223 0.050 0.000 2.385 10 L HA 0.805 5.145 4.340 -0.000 0.000 0.273 10 L C -1.564 175.309 176.870 0.006 0.000 0.990 10 L CA -0.369 54.506 54.840 0.057 0.000 0.821 10 L CB 1.693 43.767 42.059 0.025 0.000 1.279 10 L HN 0.675 nan 8.230 nan 0.000 0.412 11 A N 4.082 126.919 122.820 0.029 0.000 2.539 11 A HA 0.900 5.220 4.320 -0.000 0.000 0.296 11 A C -1.763 175.837 177.584 0.027 0.000 1.073 11 A CA -0.569 51.477 52.037 0.016 0.000 0.700 11 A CB 1.998 21.008 19.000 0.017 0.000 1.296 11 A HN 0.531 nan 8.150 nan 0.000 0.405 12 V N 0.151 120.076 119.914 0.018 0.000 2.789 12 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 12 V C 0.024 176.130 176.094 0.020 0.000 1.073 12 V CA -0.183 62.132 62.300 0.025 0.000 0.921 12 V CB 1.744 33.580 31.823 0.023 0.000 1.009 12 V HN 1.629 nan 8.190 nan 0.000 0.426 13 A N 4.429 127.263 122.820 0.023 0.000 2.374 13 A HA 0.954 5.274 4.320 -0.000 0.000 0.305 13 A C -0.744 176.851 177.584 0.019 0.000 1.053 13 A CA -0.692 51.355 52.037 0.017 0.000 0.726 13 A CB 1.635 20.643 19.000 0.013 0.000 1.229 13 A HN 0.941 nan 8.150 nan 0.000 0.431 14 K N 0.377 120.788 120.400 0.018 0.000 2.546 14 K HA 0.831 5.151 4.320 -0.000 0.000 0.264 14 K C -1.191 175.419 176.600 0.017 0.000 0.937 14 K CA -0.514 55.786 56.287 0.021 0.000 0.833 14 K CB 2.099 34.618 32.500 0.033 0.000 1.378 14 K HN 0.562 nan 8.250 nan 0.000 0.432 15 T N 0.107 114.666 114.554 0.008 0.000 2.787 15 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 15 T C -1.518 173.187 174.700 0.009 0.000 1.221 15 T CA -0.712 61.369 62.100 -0.031 0.000 1.006 15 T CB 0.993 69.792 68.868 -0.116 0.000 1.328 15 T HN 0.789 nan 8.240 nan 0.000 0.509 16 H N 0.588 119.675 119.070 0.028 0.000 2.525 16 H HA 0.530 5.086 4.556 -0.000 0.000 0.340 16 H C -0.056 175.299 175.328 0.045 0.000 1.168 16 H CA -0.876 55.187 56.048 0.026 0.000 1.247 16 H CB 0.915 30.683 29.762 0.011 0.000 1.568 16 H HN 0.588 nan 8.280 nan 0.000 0.536 17 K N 1.380 121.890 120.400 0.184 0.000 2.524 17 K HA -0.069 4.251 4.320 -0.000 0.000 0.279 17 K C -0.470 176.243 176.600 0.188 0.000 0.993 17 K CA -0.219 56.156 56.287 0.146 0.000 1.030 17 K CB 0.126 32.689 32.500 0.104 0.000 0.891 17 K HN 0.418 nan 8.250 nan 0.000 0.488 18 F N 3.607 123.582 119.950 0.042 0.000 2.608 18 F HA 0.174 4.701 4.527 -0.000 0.000 0.380 18 F C 1.298 177.134 175.800 0.060 0.000 1.083 18 F CA 1.686 59.711 58.000 0.042 0.000 1.266 18 F CB 0.348 39.355 39.000 0.012 0.000 1.076 18 F HN 0.853 nan 8.300 nan 0.000 0.574 19 G N 2.873 111.158 108.800 -0.859 0.000 2.175 19 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 19 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 19 G C 0.176 174.924 174.900 -0.252 0.000 0.982 19 G CA 0.281 45.012 45.100 -0.616 0.000 0.641 19 G HN 1.174 nan 8.290 nan 0.000 0.527 20 T N -2.673 111.809 114.554 -0.119 0.000 2.949 20 T HA 0.708 5.058 4.350 -0.000 0.000 0.287 20 T C 1.034 175.637 174.700 -0.162 0.000 1.034 20 T CA 0.056 62.100 62.100 -0.093 0.000 1.018 20 T CB 1.815 70.658 68.868 -0.043 0.000 1.135 20 T HN 0.740 nan 8.240 nan 0.000 0.532 21 R N -0.163 120.176 120.500 -0.269 0.000 2.404 21 R HA 0.371 4.711 4.340 -0.000 0.000 0.237 21 R C 0.304 176.210 176.300 -0.656 0.000 0.907 21 R CA -0.459 55.395 56.100 -0.410 0.000 1.063 21 R CB 0.214 30.396 30.300 -0.197 0.000 1.134 21 R HN 0.836 nan 8.270 nan 0.000 0.529 22 E N 0.265 120.146 120.200 -0.531 0.000 2.413 22 E HA 0.290 4.640 4.350 -0.000 0.000 0.277 22 E C -1.530 174.966 176.600 -0.173 0.000 0.958 22 E CA -1.098 55.078 56.400 -0.374 0.000 0.779 22 E CB 1.632 31.228 29.700 -0.172 0.000 1.278 22 E HN -0.035 nan 8.360 nan 0.000 0.456 23 S N 0.177 115.860 115.700 -0.028 0.000 2.554 23 S HA 0.426 4.896 4.470 -0.000 0.000 0.278 23 S C 0.861 175.476 174.600 0.025 0.000 1.242 23 S CA 0.112 58.348 58.200 0.060 0.000 1.051 23 S CB 0.875 64.138 63.200 0.106 0.000 0.986 23 S HN 0.672 nan 8.310 nan 0.000 0.502 24 G N 2.561 111.378 108.800 0.029 0.000 2.848 24 G HA2 0.096 4.056 3.960 -0.000 0.000 0.208 24 G HA3 0.096 4.056 3.960 -0.000 0.000 0.208 24 G C -0.216 174.703 174.900 0.031 0.000 1.152 24 G CA -0.084 45.030 45.100 0.023 0.000 0.789 24 G HN 0.674 nan 8.290 nan 0.000 0.531 25 D N 0.505 120.928 120.400 0.037 0.000 2.210 25 D HA 0.480 5.120 4.640 -0.000 0.000 0.249 25 D C -0.268 176.055 176.300 0.038 0.000 1.078 25 D CA 0.305 54.327 54.000 0.038 0.000 0.875 25 D CB 1.692 42.515 40.800 0.038 0.000 1.175 25 D HN -0.166 nan 8.370 nan 0.000 0.440 26 T N 0.808 115.386 114.554 0.039 0.000 2.861 26 T HA 0.498 4.848 4.350 -0.000 0.000 0.287 26 T C -0.451 174.273 174.700 0.040 0.000 1.003 26 T CA -0.622 61.500 62.100 0.037 0.000 0.977 26 T CB 1.651 70.541 68.868 0.037 0.000 0.996 26 T HN -0.015 nan 8.240 nan 0.000 0.448 27 V N 3.425 123.362 119.914 0.037 0.000 2.487 27 V HA 0.538 4.658 4.120 -0.000 0.000 0.298 27 V C -0.484 175.631 176.094 0.034 0.000 1.028 27 V CA -0.816 61.508 62.300 0.040 0.000 0.860 27 V CB 1.864 33.712 31.823 0.040 0.000 0.991 27 V HN 0.772 nan 8.190 nan 0.000 0.427 28 E N 3.983 124.205 120.200 0.038 0.000 2.256 28 E HA 0.578 4.928 4.350 -0.000 0.000 0.267 28 E C -1.409 175.215 176.600 0.040 0.000 0.892 28 E CA -0.749 55.669 56.400 0.031 0.000 0.775 28 E CB 3.048 32.764 29.700 0.027 0.000 1.207 28 E HN 0.314 nan 8.360 nan 0.000 0.420 29 L N 1.822 123.062 121.223 0.029 0.000 2.329 29 L HA 0.560 4.900 4.340 -0.000 0.000 0.279 29 L C -0.339 176.557 176.870 0.043 0.000 1.014 29 L CA -0.865 53.996 54.840 0.036 0.000 0.814 29 L CB 1.756 43.800 42.059 -0.025 0.000 1.257 29 L HN 0.265 nan 8.230 nan 0.000 0.424 30 V N 3.359 123.323 119.914 0.084 0.000 2.808 30 V HA 0.346 4.466 4.120 -0.000 0.000 0.308 30 V C -0.404 175.763 176.094 0.121 0.000 1.099 30 V CA -0.602 61.743 62.300 0.075 0.000 0.920 30 V CB 2.510 34.367 31.823 0.056 0.000 1.014 30 V HN 0.907 nan 8.190 nan 0.000 0.425 31 E N 5.151 125.406 120.200 0.092 0.000 2.316 31 E HA 0.350 4.700 4.350 -0.000 0.000 0.275 31 E C -0.264 176.386 176.600 0.083 0.000 1.029 31 E CA -0.461 56.006 56.400 0.111 0.000 0.871 31 E CB 0.730 30.476 29.700 0.076 0.000 1.022 31 E HN 0.607 nan 8.360 nan 0.000 0.418 32 R N 5.132 125.682 120.500 0.084 0.000 2.308 32 R HA 0.144 4.484 4.340 -0.000 0.000 0.305 32 R C -1.528 174.790 176.300 0.031 0.000 1.053 32 R CA -1.533 54.593 56.100 0.043 0.000 0.957 32 R CB 0.721 31.032 30.300 0.019 0.000 1.022 32 R HN 0.525 nan 8.270 nan 0.000 0.461 33 P HA -0.130 nan 4.420 nan 0.000 0.218 33 P C 0.989 178.295 177.300 0.011 0.000 1.149 33 P CA 1.177 64.286 63.100 0.015 0.000 0.817 33 P CB 0.201 31.907 31.700 0.009 0.000 0.785 34 G N -0.839 107.965 108.800 0.006 0.000 2.848 34 G HA2 0.329 4.289 3.960 -0.000 0.000 0.208 34 G HA3 0.329 4.289 3.960 -0.000 0.000 0.208 34 G C 0.592 175.493 174.900 0.002 0.000 1.152 34 G CA 0.460 45.560 45.100 0.001 0.000 0.789 34 G HN 0.652 nan 8.290 nan 0.000 0.531 35 G N -1.964 106.842 108.800 0.010 0.000 2.885 35 G HA2 0.521 4.481 3.960 -0.000 0.000 0.685 35 G HA3 0.521 4.481 3.960 -0.000 0.000 0.685 35 G C 0.326 175.230 174.900 0.007 0.000 1.216 35 G CA -0.031 45.078 45.100 0.016 0.000 0.790 35 G HN 2.020 nan 8.290 nan 0.000 0.631 36 G N 0.295 109.118 108.800 0.039 0.000 2.512 36 G HA2 0.533 4.493 3.960 -0.000 0.000 0.210 36 G HA3 0.533 4.493 3.960 -0.000 0.000 0.210 36 G C -0.200 174.766 174.900 0.110 0.000 1.295 36 G CA 0.478 45.586 45.100 0.014 0.000 0.934 36 G HN 2.571 nan 8.290 nan 0.000 0.554 37 F N -2.197 117.763 119.950 0.016 0.000 2.741 37 F HA 0.886 5.413 4.527 -0.000 0.000 0.313 37 F C -0.351 175.462 175.800 0.021 0.000 1.153 37 F CA -0.699 57.311 58.000 0.016 0.000 0.931 37 F CB 1.299 40.309 39.000 0.016 0.000 1.335 37 F HN 0.844 nan 8.300 nan 0.000 0.460 38 S N 0.559 116.438 115.700 0.299 0.000 2.536 38 S HA 0.872 5.342 4.470 -0.000 0.000 0.287 38 S C -0.992 173.769 174.600 0.269 0.000 1.101 38 S CA -0.541 57.777 58.200 0.196 0.000 0.950 38 S CB 1.721 64.974 63.200 0.088 0.000 1.056 38 S HN 1.018 nan 8.310 nan 0.000 0.481 39 A N 2.243 125.200 122.820 0.227 0.000 2.303 39 A HA 0.753 5.073 4.320 -0.000 0.000 0.320 39 A C -0.780 176.869 177.584 0.109 0.000 1.192 39 A CA -0.612 51.522 52.037 0.162 0.000 0.821 39 A CB 0.590 19.692 19.000 0.170 0.000 1.188 39 A HN 0.620 nan 8.150 nan 0.000 0.492 40 V N 3.626 123.590 119.914 0.084 0.000 2.384 40 V HA 0.402 4.522 4.120 -0.000 0.000 0.287 40 V C -0.591 175.540 176.094 0.063 0.000 1.020 40 V CA -0.442 61.899 62.300 0.068 0.000 0.850 40 V CB 1.106 32.963 31.823 0.056 0.000 0.987 40 V HN 0.788 nan 8.190 nan 0.000 0.436 41 L N 7.481 128.742 121.223 0.064 0.000 2.305 41 L HA 0.781 5.121 4.340 -0.000 0.000 0.284 41 L C -0.628 176.276 176.870 0.057 0.000 1.013 41 L CA 0.086 54.962 54.840 0.059 0.000 0.819 41 L CB 1.610 43.706 42.059 0.062 0.000 1.227 41 L HN 0.436 nan 8.230 nan 0.000 0.417 42 V N 3.970 123.916 119.914 0.053 0.000 2.577 42 V HA 0.458 4.578 4.120 -0.000 0.000 0.303 42 V C -1.101 175.022 176.094 0.047 0.000 1.042 42 V CA -0.653 61.680 62.300 0.054 0.000 0.872 42 V CB 1.779 33.637 31.823 0.059 0.000 0.998 42 V HN 0.729 nan 8.190 nan 0.000 0.423 43 D N 3.514 123.941 120.400 0.045 0.000 2.453 43 D HA 0.462 5.102 4.640 -0.000 0.000 0.238 43 D C 0.393 176.717 176.300 0.040 0.000 1.088 43 D CA -0.059 53.964 54.000 0.038 0.000 0.854 43 D CB 1.746 42.564 40.800 0.030 0.000 1.076 43 D HN 0.708 nan 8.370 nan 0.000 0.533 44 G N 2.783 111.606 108.800 0.038 0.000 2.442 44 G HA2 0.166 4.126 3.960 -0.000 0.000 0.249 44 G HA3 0.166 4.126 3.960 -0.000 0.000 0.249 44 G C 0.134 175.052 174.900 0.030 0.000 1.263 44 G CA -0.471 44.651 45.100 0.036 0.000 0.846 44 G HN 0.605 nan 8.290 nan 0.000 0.555 45 Q N 0.997 120.815 119.800 0.030 0.000 2.304 45 Q HA 0.354 4.694 4.340 -0.000 0.000 0.315 45 Q C 1.107 177.117 176.000 0.017 0.000 1.075 45 Q CA 1.326 57.144 55.803 0.024 0.000 0.988 45 Q CB -0.010 28.742 28.738 0.024 0.000 1.146 45 Q HN 1.435 nan 8.270 nan 0.000 0.383 46 G N 2.444 111.254 108.800 0.016 0.000 2.584 46 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.229 46 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.229 46 G C -0.658 174.250 174.900 0.013 0.000 1.320 46 G CA -0.251 44.856 45.100 0.012 0.000 0.891 46 G HN 1.328 nan 8.290 nan 0.000 0.573 47 S N -1.248 114.458 115.700 0.009 0.000 2.732 47 S HA 1.008 5.478 4.470 -0.000 0.000 0.293 47 S C 0.971 175.569 174.600 -0.003 0.000 1.159 47 S CA 0.635 58.841 58.200 0.009 0.000 0.847 47 S CB 1.458 64.666 63.200 0.015 0.000 1.169 47 S HN 3.091 nan 8.310 nan 0.000 0.501 48 G N 0.770 109.563 108.800 -0.012 0.000 2.598 48 G HA2 0.152 4.112 3.960 -0.000 0.000 0.244 48 G HA3 0.152 4.112 3.960 -0.000 0.000 0.244 48 G C 0.915 175.796 174.900 -0.032 0.000 1.302 48 G CA 0.361 45.440 45.100 -0.034 0.000 0.903 48 G HN 1.870 nan 8.290 nan 0.000 0.575 49 A N -0.801 121.996 122.820 -0.038 0.000 1.933 49 A HA 0.264 4.584 4.320 -0.000 0.000 0.218 49 A C 2.929 180.502 177.584 -0.019 0.000 1.175 49 A CA 2.813 54.831 52.037 -0.032 0.000 0.628 49 A CB -1.110 17.869 19.000 -0.035 0.000 0.814 49 A HN 2.320 nan 8.150 nan 0.000 0.444 50 G N -0.427 108.363 108.800 -0.016 0.000 2.421 50 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 50 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 50 G C 1.756 176.654 174.900 -0.003 0.000 1.171 50 G CA 1.446 46.540 45.100 -0.010 0.000 0.775 50 G HN 0.786 nan 8.290 nan 0.000 0.543 51 A N 0.689 123.508 122.820 -0.001 0.000 1.902 51 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 51 A C 2.223 179.814 177.584 0.012 0.000 1.181 51 A CA 2.375 54.417 52.037 0.008 0.000 0.623 51 A CB -0.372 18.635 19.000 0.011 0.000 0.818 51 A HN 0.352 nan 8.150 nan 0.000 0.443 52 K N 0.225 120.628 120.400 0.005 0.000 2.057 52 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 52 K C 2.056 178.664 176.600 0.013 0.000 1.049 52 K CA 1.619 57.911 56.287 0.007 0.000 0.931 52 K CB -0.359 32.137 32.500 -0.005 0.000 0.714 52 K HN 0.469 nan 8.250 nan 0.000 0.440 53 R N -0.147 120.358 120.500 0.008 0.000 2.091 53 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 53 R C 2.213 178.528 176.300 0.025 0.000 1.136 53 R CA 1.489 57.597 56.100 0.013 0.000 0.959 53 R CB -0.586 29.717 30.300 0.004 0.000 0.856 53 R HN 0.181 nan 8.270 nan 0.000 0.437 54 L N 0.816 122.052 121.223 0.022 0.000 2.027 54 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 54 L C 2.217 179.117 176.870 0.051 0.000 1.074 54 L CA 2.226 57.085 54.840 0.031 0.000 0.745 54 L CB -0.662 41.411 42.059 0.023 0.000 0.898 54 L HN 0.192 nan 8.230 nan 0.000 0.433 55 S N -1.155 114.571 115.700 0.044 0.000 2.402 55 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 55 S C 2.077 176.709 174.600 0.054 0.000 1.021 55 S CA 1.275 59.506 58.200 0.051 0.000 0.974 55 S CB -0.947 62.279 63.200 0.043 0.000 0.800 55 S HN 0.493 nan 8.310 nan 0.000 0.484 56 L N 0.228 121.479 121.223 0.047 0.000 2.093 56 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 56 L C 2.589 179.499 176.870 0.067 0.000 1.085 56 L CA 0.874 55.742 54.840 0.047 0.000 0.755 56 L CB -0.529 41.551 42.059 0.035 0.000 0.904 56 L HN 0.321 nan 8.230 nan 0.000 0.435 57 L N -0.556 120.721 121.223 0.091 0.000 2.012 57 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 57 L C 2.334 179.325 176.870 0.202 0.000 1.073 57 L CA 1.778 56.714 54.840 0.161 0.000 0.748 57 L CB -0.390 41.761 42.059 0.153 0.000 0.891 57 L HN -0.073 nan 8.230 nan 0.000 0.431 58 V N -0.078 119.932 119.914 0.161 0.000 2.358 58 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 58 V C 2.770 178.912 176.094 0.080 0.000 1.047 58 V CA 1.532 63.925 62.300 0.154 0.000 1.035 58 V CB -1.280 30.620 31.823 0.128 0.000 0.658 58 V HN 0.602 nan 8.190 nan 0.000 0.452 59 A N 0.596 123.453 122.820 0.062 0.000 1.902 59 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 59 A C 2.421 180.012 177.584 0.012 0.000 1.181 59 A CA 1.870 53.930 52.037 0.039 0.000 0.623 59 A CB -1.236 17.788 19.000 0.039 0.000 0.818 59 A HN 0.521 nan 8.150 nan 0.000 0.443 60 G N -0.453 108.351 108.800 0.007 0.000 2.442 60 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.219 60 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.219 60 G C 1.720 176.561 174.900 -0.098 0.000 1.141 60 G CA 1.507 46.590 45.100 -0.028 0.000 0.763 60 G HN 0.785 nan 8.290 nan 0.000 0.554 61 A N 1.162 123.885 122.820 -0.161 0.000 1.877 61 A HA 0.290 4.610 4.320 -0.000 0.000 0.216 61 A C 2.830 180.313 177.584 -0.167 0.000 1.186 61 A CA 2.293 54.133 52.037 -0.329 0.000 0.620 61 A CB -0.831 17.851 19.000 -0.530 0.000 0.822 61 A HN 0.776 nan 8.150 nan 0.000 0.443 62 A N -0.644 122.132 122.820 -0.072 0.000 1.898 62 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 62 A C 2.227 179.796 177.584 -0.024 0.000 1.181 62 A CA 1.667 53.687 52.037 -0.028 0.000 0.620 62 A CB -0.967 18.042 19.000 0.014 0.000 0.819 62 A HN 0.371 nan 8.150 nan 0.000 0.442 63 V N 0.360 120.261 119.914 -0.021 0.000 2.287 63 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 63 V C 2.684 178.762 176.094 -0.026 0.000 1.053 63 V CA 2.488 64.782 62.300 -0.011 0.000 1.027 63 V CB -0.840 30.980 31.823 -0.005 0.000 0.646 63 V HN 0.734 nan 8.190 nan 0.000 0.447 64 R N -0.142 120.325 120.500 -0.056 0.000 2.083 64 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 64 R C 2.288 178.556 176.300 -0.052 0.000 1.137 64 R CA 1.995 58.056 56.100 -0.063 0.000 0.951 64 R CB -0.399 29.837 30.300 -0.108 0.000 0.851 64 R HN 0.463 nan 8.270 nan 0.000 0.434 65 L N 0.567 121.754 121.223 -0.060 0.000 2.046 65 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 65 L C 2.498 179.357 176.870 -0.019 0.000 1.077 65 L CA 1.224 56.040 54.840 -0.041 0.000 0.747 65 L CB -0.362 41.673 42.059 -0.041 0.000 0.896 65 L HN 0.261 nan 8.230 nan 0.000 0.432 66 L N -0.358 120.858 121.223 -0.011 0.000 2.093 66 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 66 L C 2.490 179.362 176.870 0.004 0.000 1.085 66 L CA 1.071 55.913 54.840 0.002 0.000 0.755 66 L CB -0.732 41.336 42.059 0.014 0.000 0.904 66 L HN 0.433 nan 8.230 nan 0.000 0.435 67 N N 0.386 119.087 118.700 0.001 0.000 2.205 67 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 67 N C 1.477 176.986 175.510 -0.001 0.000 1.015 67 N CA 1.200 54.251 53.050 0.003 0.000 0.862 67 N CB 0.167 38.653 38.487 -0.002 0.000 0.986 67 N HN 0.377 nan 8.380 nan 0.000 0.429 68 E N -0.339 119.856 120.200 -0.008 0.000 2.427 68 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 68 E C 1.027 177.624 176.600 -0.005 0.000 1.028 68 E CA 0.679 57.074 56.400 -0.008 0.000 0.864 68 E CB -0.041 29.650 29.700 -0.015 0.000 0.813 68 E HN 0.599 nan 8.360 nan 0.000 0.514 69 G N 1.105 109.903 108.800 -0.003 0.000 2.141 69 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 69 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 69 G C 0.417 175.315 174.900 -0.004 0.000 0.984 69 G CA 0.245 45.344 45.100 -0.002 0.000 0.660 69 G HN 0.149 nan 8.290 nan 0.000 0.525 70 V N 1.623 121.534 119.914 -0.005 0.000 2.540 70 V HA 0.204 4.324 4.120 -0.000 0.000 0.297 70 V C 1.527 177.620 176.094 -0.003 0.000 1.024 70 V CA 0.107 62.404 62.300 -0.004 0.000 1.105 70 V CB 0.515 32.334 31.823 -0.005 0.000 0.938 70 V HN 0.470 nan 8.190 nan 0.000 0.482 71 R N 3.098 123.596 120.500 -0.003 0.000 2.734 71 R HA 0.048 4.388 4.340 -0.000 0.000 0.266 71 R C 0.698 176.997 176.300 -0.002 0.000 1.044 71 R CA -0.461 55.636 56.100 -0.005 0.000 1.128 71 R CB 0.277 30.573 30.300 -0.008 0.000 1.010 71 R HN 0.662 nan 8.270 nan 0.000 0.461 72 D N 1.523 121.920 120.400 -0.004 0.000 2.123 72 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 72 D C 1.873 178.177 176.300 0.006 0.000 0.992 72 D CA 1.733 55.734 54.000 0.002 0.000 0.833 72 D CB -0.288 40.512 40.800 -0.001 0.000 0.954 72 D HN 0.809 nan 8.370 nan 0.000 0.455 73 G N 0.443 109.243 108.800 0.001 0.000 2.402 73 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 73 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 73 G C 1.693 176.599 174.900 0.010 0.000 1.162 73 G CA 1.012 46.114 45.100 0.003 0.000 0.777 73 G HN 0.388 nan 8.290 nan 0.000 0.539 74 A N 1.256 124.081 122.820 0.007 0.000 1.902 74 A HA 0.266 4.586 4.320 -0.000 0.000 0.217 74 A C 2.815 180.411 177.584 0.019 0.000 1.181 74 A CA 2.206 54.250 52.037 0.012 0.000 0.623 74 A CB -0.798 18.206 19.000 0.007 0.000 0.818 74 A HN 0.760 nan 8.150 nan 0.000 0.443 75 A N -0.044 122.786 122.820 0.015 0.000 1.908 75 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 75 A C 2.517 180.123 177.584 0.035 0.000 1.181 75 A CA 2.272 54.320 52.037 0.018 0.000 0.627 75 A CB -1.056 17.951 19.000 0.011 0.000 0.818 75 A HN 1.078 nan 8.150 nan 0.000 0.445 76 A N -0.236 122.607 122.820 0.040 0.000 1.877 76 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 76 A C 2.183 179.818 177.584 0.085 0.000 1.186 76 A CA 2.185 54.257 52.037 0.058 0.000 0.620 76 A CB -0.455 18.572 19.000 0.046 0.000 0.822 76 A HN 0.484 nan 8.150 nan 0.000 0.443 77 R N 0.312 120.852 120.500 0.066 0.000 2.081 77 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 77 R C 2.052 178.430 176.300 0.130 0.000 1.131 77 R CA 2.009 58.163 56.100 0.090 0.000 0.960 77 R CB -0.884 29.444 30.300 0.047 0.000 0.856 77 R HN 0.381 nan 8.270 nan 0.000 0.436 78 A N 0.041 122.913 122.820 0.086 0.000 1.969 78 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 78 A C 2.329 179.980 177.584 0.112 0.000 1.169 78 A CA 1.496 53.583 52.037 0.083 0.000 0.635 78 A CB -0.849 18.176 19.000 0.041 0.000 0.810 78 A HN 0.489 nan 8.150 nan 0.000 0.445 79 A N -0.946 121.940 122.820 0.110 0.000 1.873 79 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 79 A C 2.116 179.820 177.584 0.200 0.000 1.186 79 A CA 1.634 53.755 52.037 0.139 0.000 0.616 79 A CB -1.004 18.059 19.000 0.105 0.000 0.823 79 A HN 0.764 nan 8.150 nan 0.000 0.442 80 H N 0.134 119.268 119.070 0.106 0.000 2.319 80 H HA -0.181 4.375 4.556 -0.000 0.000 0.297 80 H C 1.312 176.710 175.328 0.118 0.000 1.097 80 H CA 2.083 58.189 56.048 0.096 0.000 1.285 80 H CB -0.190 29.595 29.762 0.039 0.000 1.368 80 H HN 0.380 nan 8.280 nan 0.000 0.495 81 D N 0.047 120.407 120.400 -0.067 0.000 2.149 81 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 81 D C 2.084 178.403 176.300 0.031 0.000 0.990 81 D CA 0.772 54.722 54.000 -0.082 0.000 0.839 81 D CB -0.740 40.089 40.800 0.049 0.000 0.948 81 D HN 0.341 nan 8.370 nan 0.000 0.460 82 F N 1.038 120.958 119.950 -0.050 0.000 2.113 82 F HA -0.130 4.397 4.527 0.000 0.000 0.297 82 F C 2.076 177.855 175.800 -0.034 0.000 1.103 82 F CA 0.735 58.720 58.000 -0.025 0.000 1.248 82 F CB -0.338 38.658 39.000 -0.007 0.000 0.999 82 F HN -0.094 nan 8.300 nan 0.000 0.475 83 L N -0.411 120.811 121.223 -0.003 0.000 2.046 83 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 83 L C 2.196 178.980 176.870 -0.142 0.000 1.077 83 L CA 1.900 56.681 54.840 -0.099 0.000 0.747 83 L CB -1.485 40.591 42.059 0.028 0.000 0.896 83 L HN 0.350 nan 8.230 nan 0.000 0.432 84 Y N 0.523 120.641 120.300 -0.303 0.000 2.165 84 Y HA -0.015 4.535 4.550 0.000 0.000 0.286 84 Y C 1.609 177.380 175.900 -0.215 0.000 1.155 84 Y CA 0.745 58.673 58.100 -0.286 0.000 1.164 84 Y CB -0.594 37.584 38.460 -0.470 0.000 0.978 84 Y HN 0.267 nan 8.280 nan 0.000 0.513 88 D N 0.910 121.140 120.400 -0.283 0.000 2.800 88 D HA -0.160 4.480 4.640 -0.000 0.000 0.232 88 D C 0.841 176.886 176.300 -0.425 0.000 1.137 88 D CA 2.074 55.872 54.000 -0.337 0.000 0.718 88 D CB -1.053 39.621 40.800 -0.209 0.000 1.084 88 D HN 0.646 nan 8.370 nan 0.000 0.432 89 G N -0.410 108.064 108.800 -0.543 0.000 2.153 89 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.252 89 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.252 89 G C 1.114 175.947 174.900 -0.112 0.000 0.994 89 G CA 0.844 45.709 45.100 -0.393 0.000 0.698 89 G HN 0.430 nan 8.290 nan 0.000 0.521 90 K N -0.779 119.562 120.400 -0.099 0.000 2.367 90 K HA 0.416 4.736 4.320 -0.000 0.000 0.195 90 K C 1.036 177.629 176.600 -0.012 0.000 1.060 90 K CA 1.093 57.353 56.287 -0.046 0.000 1.022 90 K CB 0.603 33.067 32.500 -0.060 0.000 0.894 90 K HN 1.185 nan 8.250 nan 0.000 0.540 91 V N -1.281 118.629 119.914 -0.006 0.000 3.007 91 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 91 V C -0.361 175.761 176.094 0.048 0.000 1.120 91 V CA -0.977 61.331 62.300 0.015 0.000 0.980 91 V CB 2.152 33.973 31.823 -0.002 0.000 1.033 91 V HN 0.127 nan 8.190 nan 0.000 0.429 92 S N 2.186 117.920 115.700 0.057 0.000 2.677 92 S HA 1.026 5.496 4.470 -0.000 0.000 0.304 92 S C -0.281 174.362 174.600 0.072 0.000 1.108 92 S CA -0.283 57.967 58.200 0.083 0.000 0.944 92 S CB 1.913 65.165 63.200 0.087 0.000 1.127 92 S HN 2.545 nan 8.310 nan 0.000 0.511 93 A N 0.191 123.063 122.820 0.087 0.000 2.574 93 A HA 0.858 5.178 4.320 -0.000 0.000 0.297 93 A C -0.473 177.158 177.584 0.077 0.000 1.062 93 A CA -0.539 51.543 52.037 0.076 0.000 0.686 93 A CB 1.056 20.103 19.000 0.080 0.000 1.285 93 A HN 1.749 nan 8.150 nan 0.000 0.403 94 A N 0.735 123.592 122.820 0.062 0.000 2.328 94 A HA 0.658 4.978 4.320 -0.000 0.000 0.284 94 A C -0.656 176.966 177.584 0.063 0.000 1.160 94 A CA -0.187 51.885 52.037 0.058 0.000 0.818 94 A CB 0.300 19.325 19.000 0.043 0.000 1.087 94 A HN 1.872 nan 8.150 nan 0.000 0.504 95 L N 2.429 123.692 121.223 0.067 0.000 2.408 95 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 95 L C -1.504 175.405 176.870 0.064 0.000 0.986 95 L CA -0.169 54.713 54.840 0.069 0.000 0.820 95 L CB 2.181 44.288 42.059 0.081 0.000 1.303 95 L HN 0.701 nan 8.230 nan 0.000 0.411 96 D N 5.549 125.987 120.400 0.064 0.000 2.819 96 D HA 0.515 5.155 4.640 -0.000 0.000 0.232 96 D C -0.978 175.362 176.300 0.066 0.000 1.160 96 D CA -0.092 53.948 54.000 0.066 0.000 0.858 96 D CB 2.739 43.583 40.800 0.072 0.000 1.610 96 D HN 0.425 nan 8.370 nan 0.000 0.481 97 I N 1.752 122.360 120.570 0.063 0.000 2.436 97 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 97 I C -0.957 175.199 176.117 0.064 0.000 1.010 97 I CA -0.936 60.401 61.300 0.061 0.000 1.098 97 I CB 2.095 40.124 38.000 0.047 0.000 1.266 97 I HN 0.029 nan 8.210 nan 0.000 0.434 98 L N 6.163 127.432 121.223 0.076 0.000 2.316 98 L HA 0.566 4.906 4.340 -0.000 0.000 0.280 98 L C -0.672 176.225 176.870 0.043 0.000 1.006 98 L CA 0.262 55.148 54.840 0.077 0.000 0.836 98 L CB 1.403 43.526 42.059 0.106 0.000 1.221 98 L HN 0.499 nan 8.230 nan 0.000 0.418 99 S N 3.448 119.140 115.700 -0.014 0.000 2.513 99 S HA 0.739 5.209 4.470 -0.000 0.000 0.299 99 S C -0.900 173.572 174.600 -0.214 0.000 1.087 99 S CA -0.610 57.521 58.200 -0.114 0.000 1.012 99 S CB 2.101 65.259 63.200 -0.070 0.000 1.044 99 S HN 0.336 nan 8.310 nan 0.000 0.485 100 V N 2.901 122.538 119.914 -0.463 0.000 2.334 100 V HA 0.329 4.449 4.120 -0.000 0.000 0.281 100 V C -0.463 175.449 176.094 -0.303 0.000 1.016 100 V CA -0.672 61.381 62.300 -0.411 0.000 0.832 100 V CB 1.343 32.794 31.823 -0.620 0.000 0.999 100 V HN 0.822 nan 8.190 nan 0.000 0.439 101 D N 4.744 125.049 120.400 -0.159 0.000 2.443 101 D HA 0.289 4.929 4.640 -0.000 0.000 0.221 101 D C 0.804 177.061 176.300 -0.071 0.000 1.097 101 D CA -0.235 53.706 54.000 -0.099 0.000 0.865 101 D CB 1.578 42.338 40.800 -0.066 0.000 1.034 101 D HN 0.442 nan 8.370 nan 0.000 0.511 102 L N 2.684 123.872 121.223 -0.059 0.000 2.478 102 L HA 0.033 4.373 4.340 -0.000 0.000 0.223 102 L C 2.230 179.089 176.870 -0.018 0.000 1.140 102 L CA 0.301 55.121 54.840 -0.032 0.000 0.842 102 L CB -0.043 42.008 42.059 -0.014 0.000 0.953 102 L HN 0.371 nan 8.230 nan 0.000 0.452 103 A N 0.208 123.016 122.820 -0.020 0.000 1.898 103 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 103 A C 2.402 179.977 177.584 -0.016 0.000 1.183 103 A CA 1.538 53.567 52.037 -0.014 0.000 0.622 103 A CB -0.345 18.647 19.000 -0.012 0.000 0.824 103 A HN 0.437 nan 8.150 nan 0.000 0.444 104 S N -1.780 113.907 115.700 -0.022 0.000 2.575 104 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 104 S C 0.505 175.093 174.600 -0.019 0.000 0.966 104 S CA 0.130 58.318 58.200 -0.021 0.000 0.911 104 S CB 0.042 63.226 63.200 -0.025 0.000 0.780 104 S HN 0.406 nan 8.310 nan 0.000 0.514 105 R N 1.175 121.662 120.500 -0.020 0.000 3.336 105 R HA -0.121 4.219 4.340 -0.000 0.000 0.260 105 R C -0.185 176.108 176.300 -0.012 0.000 1.032 105 R CA 1.064 57.154 56.100 -0.016 0.000 0.693 105 R CB -3.324 26.971 30.300 -0.008 0.000 1.134 105 R HN 0.882 nan 8.270 nan 0.000 0.433 106 S N -2.933 112.755 115.700 -0.021 0.000 2.618 106 S HA 0.732 5.202 4.470 -0.000 0.000 0.277 106 S C -0.262 174.331 174.600 -0.011 0.000 1.138 106 S CA -0.861 57.336 58.200 -0.005 0.000 0.844 106 S CB 3.271 66.462 63.200 -0.015 0.000 1.127 106 S HN -0.013 nan 8.310 nan 0.000 0.474 107 V N 2.011 121.950 119.914 0.042 0.000 2.398 107 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 107 V C -0.644 175.501 176.094 0.084 0.000 1.026 107 V CA -0.542 61.796 62.300 0.064 0.000 0.868 107 V CB 0.863 32.768 31.823 0.136 0.000 0.982 107 V HN 0.790 nan 8.190 nan 0.000 0.443 108 L N 5.435 126.676 121.223 0.031 0.000 2.329 108 L HA 0.721 5.061 4.340 -0.000 0.000 0.279 108 L C -0.790 176.113 176.870 0.055 0.000 1.014 108 L CA -0.870 53.977 54.840 0.012 0.000 0.814 108 L CB 2.168 44.213 42.059 -0.023 0.000 1.257 108 L HN 0.355 nan 8.230 nan 0.000 0.424 109 V N 0.831 120.785 119.914 0.067 0.000 2.376 109 V HA 0.375 4.495 4.120 -0.000 0.000 0.287 109 V C -0.171 175.952 176.094 0.049 0.000 1.015 109 V CA -0.473 61.881 62.300 0.090 0.000 0.834 109 V CB 1.428 33.351 31.823 0.166 0.000 1.001 109 V HN 0.749 nan 8.190 nan 0.000 0.428 110 T N 5.935 120.515 114.554 0.043 0.000 2.756 110 T HA 0.506 4.856 4.350 -0.000 0.000 0.290 110 T C -0.077 174.650 174.700 0.044 0.000 0.985 110 T CA -0.514 61.605 62.100 0.032 0.000 0.955 110 T CB 0.499 69.381 68.868 0.024 0.000 0.930 110 T HN 0.557 nan 8.240 nan 0.000 0.451 111 R N 3.364 123.890 120.500 0.042 0.000 2.393 111 R HA 0.405 4.745 4.340 -0.000 0.000 0.315 111 R C -0.508 175.818 176.300 0.043 0.000 0.952 111 R CA -0.650 55.480 56.100 0.050 0.000 0.842 111 R CB 1.224 31.558 30.300 0.056 0.000 1.163 111 R HN 0.574 nan 8.270 nan 0.000 0.450 112 N N 0.210 118.939 118.700 0.048 0.000 2.646 112 N HA 0.016 4.756 4.740 -0.000 0.000 0.303 112 N C 0.105 175.646 175.510 0.052 0.000 1.921 112 N CA -0.118 52.960 53.050 0.046 0.000 0.872 112 N CB 1.145 39.663 38.487 0.051 0.000 1.327 112 N HN 0.571 nan 8.380 nan 0.000 0.492 113 S N -0.471 115.258 115.700 0.048 0.000 2.670 113 S HA 0.113 4.583 4.470 -0.000 0.000 0.241 113 S C 0.557 175.179 174.600 0.037 0.000 1.077 113 S CA -0.161 58.066 58.200 0.045 0.000 0.899 113 S CB 0.165 63.394 63.200 0.048 0.000 0.835 113 S HN 0.255 nan 8.310 nan 0.000 0.481 114 E N 0.335 120.557 120.200 0.037 0.000 2.637 114 E HA -0.128 4.222 4.350 -0.000 0.000 0.265 114 E C -1.110 175.505 176.600 0.026 0.000 1.073 114 E CA 0.493 56.911 56.400 0.030 0.000 0.778 114 E CB -1.921 27.793 29.700 0.023 0.000 1.362 114 E HN 0.462 nan 8.360 nan 0.000 0.413 115 V N 0.662 120.594 119.914 0.031 0.000 2.604 115 V HA 0.392 4.512 4.120 -0.000 0.000 0.305 115 V C -1.411 174.714 176.094 0.051 0.000 1.043 115 V CA -1.519 60.790 62.300 0.016 0.000 0.888 115 V CB 1.662 33.480 31.823 -0.009 0.000 0.995 115 V HN -0.001 nan 8.190 nan 0.000 0.429 119 L N 1.504 122.760 121.223 0.056 0.000 2.376 119 L HA 0.876 5.216 4.340 -0.000 0.000 0.275 119 L C -0.097 176.616 176.870 -0.262 0.000 0.987 119 L CA 0.224 54.996 54.840 -0.114 0.000 0.828 119 L CB 1.844 43.777 42.059 -0.210 0.000 1.249 119 L HN 0.603 nan 8.230 nan 0.000 0.409 120 G N 5.311 113.789 108.800 -0.536 0.000 2.335 120 G HA2 0.705 4.665 3.960 -0.000 0.000 0.316 120 G HA3 0.705 4.665 3.960 -0.000 0.000 0.316 120 G C -1.167 173.363 174.900 -0.615 0.000 1.129 120 G CA -0.580 43.815 45.100 -1.174 0.000 0.899 120 G HN 0.864 nan 8.290 nan 0.000 0.448 121 R N 1.804 122.010 120.500 -0.490 0.000 2.664 121 R HA 0.325 4.665 4.340 -0.000 0.000 0.260 121 R C -0.434 175.734 176.300 -0.220 0.000 1.062 121 R CA -0.886 55.039 56.100 -0.292 0.000 0.902 121 R CB 0.611 30.773 30.300 -0.230 0.000 1.258 121 R HN 0.383 nan 8.270 nan 0.000 0.465 122 N N 0.267 118.878 118.700 -0.149 0.000 2.741 122 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 122 N C 0.732 176.181 175.510 -0.102 0.000 1.115 122 N CA 1.850 54.839 53.050 -0.102 0.000 0.724 122 N CB -1.223 37.217 38.487 -0.078 0.000 1.090 122 N HN 1.298 nan 8.380 nan 0.000 0.558 123 G N -0.334 108.388 108.800 -0.130 0.000 2.148 123 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 123 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 123 G C -0.161 174.682 174.900 -0.095 0.000 0.981 123 G CA 1.089 46.130 45.100 -0.098 0.000 0.670 123 G HN 0.918 nan 8.290 nan 0.000 0.528 124 E N -1.252 118.845 120.200 -0.172 0.000 2.446 124 E HA 0.782 5.132 4.350 -0.000 0.000 0.276 124 E C -1.384 175.037 176.600 -0.297 0.000 0.969 124 E CA -1.360 54.973 56.400 -0.112 0.000 0.800 124 E CB 1.260 30.930 29.700 -0.049 0.000 1.341 124 E HN 0.097 nan 8.360 nan 0.000 0.460 125 F N 0.178 120.084 119.950 -0.073 0.000 2.522 125 F HA 0.451 4.978 4.527 0.000 0.000 0.324 125 F C -0.109 175.639 175.800 -0.088 0.000 1.077 125 F CA -0.498 57.444 58.000 -0.096 0.000 0.944 125 F CB 2.285 41.211 39.000 -0.124 0.000 1.175 125 F HN 0.424 nan 8.300 nan 0.000 0.468 126 E N 0.751 120.999 120.200 0.079 0.000 2.317 126 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 126 E C -1.481 175.139 176.600 0.034 0.000 0.885 126 E CA -1.138 55.283 56.400 0.035 0.000 0.760 126 E CB 2.478 32.181 29.700 0.005 0.000 1.227 126 E HN 0.481 nan 8.360 nan 0.000 0.434 127 Q N 2.548 122.362 119.800 0.024 0.000 2.257 127 Q HA 0.378 4.718 4.340 -0.000 0.000 0.255 127 Q C -1.155 174.887 176.000 0.071 0.000 0.920 127 Q CA -0.585 55.241 55.803 0.039 0.000 0.927 127 Q CB 0.700 29.467 28.738 0.048 0.000 1.229 127 Q HN 0.344 nan 8.270 nan 0.000 0.433 128 I N 3.217 123.845 120.570 0.097 0.000 2.436 128 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 128 I C 0.482 176.666 176.117 0.110 0.000 1.010 128 I CA -0.468 60.893 61.300 0.101 0.000 1.098 128 I CB 1.599 39.670 38.000 0.118 0.000 1.266 128 I HN 0.819 nan 8.210 nan 0.000 0.434 129 S N 2.505 118.258 115.700 0.089 0.000 2.539 129 S HA 0.180 4.650 4.470 -0.000 0.000 0.221 129 S C 0.519 175.158 174.600 0.066 0.000 0.987 129 S CA -0.393 57.855 58.200 0.080 0.000 0.929 129 S CB -0.038 63.202 63.200 0.066 0.000 0.832 129 S HN 0.654 nan 8.310 nan 0.000 0.492 130 E N 1.972 122.212 120.200 0.066 0.000 2.480 130 E HA 0.285 4.634 4.350 -0.000 0.000 0.258 130 E C -0.549 176.083 176.600 0.053 0.000 0.984 130 E CA 0.215 56.647 56.400 0.052 0.000 0.930 130 E CB 0.227 29.957 29.700 0.050 0.000 0.936 130 E HN 0.333 nan 8.360 nan 0.000 0.466 131 S N 2.394 118.118 115.700 0.041 0.000 2.565 131 S HA 0.539 5.008 4.470 -0.000 0.000 0.274 131 S C -0.329 174.289 174.600 0.029 0.000 1.144 131 S CA -0.303 57.920 58.200 0.039 0.000 0.849 131 S CB 1.143 64.369 63.200 0.044 0.000 1.103 131 S HN 0.652 nan 8.310 nan 0.000 0.455 132 G N 1.129 109.945 108.800 0.028 0.000 2.651 132 G HA2 0.525 4.485 3.960 -0.000 0.000 0.260 132 G HA3 0.525 4.485 3.960 -0.000 0.000 0.260 132 G C 0.617 175.534 174.900 0.028 0.000 1.216 132 G CA -0.043 45.072 45.100 0.024 0.000 0.913 132 G HN 1.012 nan 8.290 nan 0.000 0.535 133 G N -1.115 107.703 108.800 0.031 0.000 2.634 133 G HA2 0.409 4.369 3.960 -0.000 0.000 0.255 133 G HA3 0.409 4.369 3.960 -0.000 0.000 0.255 133 G C 0.330 175.257 174.900 0.044 0.000 1.205 133 G CA -0.664 44.456 45.100 0.034 0.000 0.884 133 G HN 0.695 nan 8.290 nan 0.000 0.549 134 R N -1.017 119.515 120.500 0.053 0.000 2.756 134 R HA 0.179 4.519 4.340 -0.000 0.000 0.264 134 R C 0.734 177.097 176.300 0.106 0.000 1.026 134 R CA 0.098 56.242 56.100 0.074 0.000 1.121 134 R CB 0.376 30.719 30.300 0.071 0.000 0.999 134 R HN 0.585 nan 8.270 nan 0.000 0.449 135 I N -2.132 118.525 120.570 0.145 0.000 2.677 135 I HA 0.605 4.775 4.170 -0.000 0.000 0.305 135 I C 1.022 177.329 176.117 0.318 0.000 0.988 135 I CA 0.011 61.472 61.300 0.269 0.000 1.260 135 I CB 1.688 39.859 38.000 0.286 0.000 1.410 135 I HN 0.753 nan 8.210 nan 0.000 0.523 136 G N 3.338 112.450 108.800 0.521 0.000 2.352 136 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.204 136 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.204 136 G C 0.488 175.585 174.900 0.328 0.000 1.004 136 G CA 0.330 45.593 45.100 0.272 0.000 0.648 136 G HN 0.650 nan 8.290 nan 0.000 0.491 137 I N -0.862 119.938 120.570 0.383 0.000 3.570 137 I HA 0.320 4.490 4.170 -0.000 0.000 0.270 137 I C 0.916 177.298 176.117 0.443 0.000 1.162 137 I CA -0.246 61.260 61.300 0.344 0.000 1.413 137 I CB 0.279 38.405 38.000 0.210 0.000 1.437 137 I HN 0.112 nan 8.210 nan 0.000 0.457 138 Y N 3.365 123.787 120.300 0.204 0.000 2.393 138 Y HA 0.163 4.713 4.550 -0.000 0.000 0.338 138 Y C 1.493 177.368 175.900 -0.041 0.000 1.029 138 Y CA -0.558 57.590 58.100 0.079 0.000 1.239 138 Y CB 0.484 38.955 38.460 0.019 0.000 1.170 138 Y HN 0.008 nan 8.280 nan 0.000 0.515 139 R N 2.955 123.118 120.500 -0.563 0.000 2.105 139 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 139 R C 0.329 175.993 176.300 -1.060 0.000 1.135 139 R CA 1.683 57.223 56.100 -0.933 0.000 0.967 139 R CB -0.120 29.643 30.300 -0.894 0.000 0.861 139 R HN 0.768 nan 8.270 nan 0.000 0.442 140 H N 0.109 118.483 119.070 -1.160 0.000 2.550 140 H HA 0.150 4.706 4.556 -0.000 0.000 0.304 140 H C -0.300 174.662 175.328 -0.610 0.000 1.086 140 H CA -0.045 55.524 56.048 -0.799 0.000 1.089 140 H CB 0.075 29.472 29.762 -0.609 0.000 1.528 140 H HN 0.054 nan 8.280 nan 0.000 0.539 141 T N 2.773 116.974 114.554 -0.588 0.000 2.934 141 T HA 0.114 4.464 4.350 -0.000 0.000 0.306 141 T C 0.880 175.429 174.700 -0.251 0.000 1.042 141 T CA 0.176 62.067 62.100 -0.349 0.000 1.145 141 T CB 0.787 69.178 68.868 -0.795 0.000 0.982 141 T HN 0.251 nan 8.240 nan 0.000 0.544 142 R N 3.316 123.763 120.500 -0.088 0.000 2.673 142 R HA 0.434 4.774 4.340 -0.000 0.000 0.281 142 R C -2.715 173.573 176.300 -0.020 0.000 0.991 142 R CA -2.227 53.843 56.100 -0.049 0.000 0.896 142 R CB 1.730 32.021 30.300 -0.016 0.000 1.201 142 R HN 0.411 nan 8.270 nan 0.000 0.457 143 P HA 0.277 nan 4.420 nan 0.000 0.276 143 P C -0.651 176.652 177.300 0.004 0.000 1.244 143 P CA -0.534 62.569 63.100 0.005 0.000 0.801 143 P CB 0.999 32.705 31.700 0.011 0.000 1.006 144 R N 0.702 121.208 120.500 0.009 0.000 2.532 144 R HA 0.568 4.908 4.340 -0.000 0.000 0.295 144 R C -0.775 175.525 176.300 -0.001 0.000 0.968 144 R CA -0.978 55.124 56.100 0.003 0.000 0.916 144 R CB 1.526 31.832 30.300 0.010 0.000 1.124 144 R HN 0.291 nan 8.270 nan 0.000 0.463 145 V N 4.979 124.881 119.914 -0.021 0.000 2.444 145 V HA 0.433 4.553 4.120 -0.000 0.000 0.294 145 V C -0.017 176.028 176.094 -0.083 0.000 1.022 145 V CA -0.757 61.520 62.300 -0.038 0.000 0.850 145 V CB 1.854 33.653 31.823 -0.040 0.000 0.992 145 V HN 0.481 nan 8.190 nan 0.000 0.426 146 L N 4.367 125.525 121.223 -0.109 0.000 2.307 146 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 146 L C -0.134 176.482 176.870 -0.423 0.000 1.023 146 L CA -0.323 54.352 54.840 -0.274 0.000 0.810 146 L CB 1.794 43.757 42.059 -0.160 0.000 1.231 146 L HN 0.677 nan 8.230 nan 0.000 0.423 147 E N 2.420 122.237 120.200 -0.638 0.000 2.293 147 E HA 0.653 5.003 4.350 -0.000 0.000 0.270 147 E C -1.844 174.295 176.600 -0.770 0.000 0.879 147 E CA -0.574 55.525 56.400 -0.503 0.000 0.756 147 E CB 1.883 31.440 29.700 -0.239 0.000 1.208 147 E HN 0.342 nan 8.360 nan 0.000 0.428 148 F N 2.544 122.481 119.950 -0.023 0.000 2.578 148 F HA 0.426 4.953 4.527 -0.000 0.000 0.311 148 F C -2.241 173.541 175.800 -0.029 0.000 1.094 148 F CA -2.366 55.619 58.000 -0.025 0.000 0.923 148 F CB 1.619 40.603 39.000 -0.027 0.000 1.230 148 F HN 0.299 nan 8.300 nan 0.000 0.450 149 P HA 0.131 nan 4.420 nan 0.000 0.266 149 P C -0.794 176.546 177.300 0.067 0.000 1.195 149 P CA -0.186 62.956 63.100 0.070 0.000 0.768 149 P CB 0.566 32.295 31.700 0.047 0.000 0.838 150 A N 3.371 126.211 122.820 0.033 0.000 2.671 150 A HA 0.286 4.606 4.320 -0.000 0.000 0.306 150 A C 0.440 178.029 177.584 0.008 0.000 1.473 150 A CA -0.131 51.916 52.037 0.017 0.000 1.155 150 A CB -0.766 18.232 19.000 -0.003 0.000 1.123 150 A HN 0.594 nan 8.150 nan 0.000 0.545 151 E N 2.063 122.266 120.200 0.005 0.000 2.336 151 E HA 0.631 4.981 4.350 -0.000 0.000 0.267 151 E C -3.100 173.492 176.600 -0.014 0.000 0.906 151 E CA -2.645 53.753 56.400 -0.004 0.000 0.781 151 E CB 1.268 30.965 29.700 -0.005 0.000 1.261 151 E HN 0.208 nan 8.360 nan 0.000 0.436 152 P HA 0.072 nan 4.420 nan 0.000 0.266 152 P C 0.571 177.850 177.300 -0.034 0.000 1.195 152 P CA 1.486 64.576 63.100 -0.016 0.000 0.768 152 P CB 0.497 32.191 31.700 -0.010 0.000 0.838 153 G N 0.854 109.629 108.800 -0.041 0.000 2.175 153 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 153 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 153 G C -0.253 174.577 174.900 -0.116 0.000 0.982 153 G CA -0.177 44.881 45.100 -0.070 0.000 0.641 153 G HN 0.597 nan 8.290 nan 0.000 0.527 154 L N 2.370 123.530 121.223 -0.104 0.000 2.305 154 L HA 0.774 5.114 4.340 -0.000 0.000 0.281 154 L C 0.083 176.879 176.870 -0.124 0.000 1.085 154 L CA 0.241 54.990 54.840 -0.151 0.000 0.813 154 L CB 1.412 43.395 42.059 -0.126 0.000 1.157 154 L HN 0.115 nan 8.230 nan 0.000 0.436 155 T N 4.257 118.709 114.554 -0.169 0.000 2.861 155 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 155 T C -1.009 173.660 174.700 -0.052 0.000 1.003 155 T CA -0.473 61.596 62.100 -0.052 0.000 0.977 155 T CB 1.756 70.667 68.868 0.072 0.000 0.996 155 T HN 0.343 nan 8.240 nan 0.000 0.448 156 V N 3.891 123.814 119.914 0.016 0.000 2.540 156 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 156 V C -0.612 175.541 176.094 0.099 0.000 1.035 156 V CA -0.811 61.511 62.300 0.035 0.000 0.873 156 V CB 1.689 33.528 31.823 0.026 0.000 0.992 156 V HN 0.792 nan 8.190 nan 0.000 0.428 157 I N 5.868 126.511 120.570 0.121 0.000 2.410 157 I HA 0.476 4.646 4.170 -0.000 0.000 0.286 157 I C -0.761 175.470 176.117 0.190 0.000 1.009 157 I CA -0.308 61.075 61.300 0.138 0.000 1.111 157 I CB 1.541 39.602 38.000 0.100 0.000 1.262 157 I HN 0.326 nan 8.210 nan 0.000 0.443 158 L N 7.213 128.537 121.223 0.168 0.000 2.325 158 L HA 0.757 5.097 4.340 -0.000 0.000 0.278 158 L C -0.239 176.710 176.870 0.131 0.000 1.023 158 L CA -0.955 53.981 54.840 0.159 0.000 0.811 158 L CB 1.986 44.115 42.059 0.117 0.000 1.249 158 L HN 0.411 nan 8.230 nan 0.000 0.431 159 V N -0.785 119.179 119.914 0.084 0.000 3.102 159 V HA 0.757 4.877 4.120 -0.000 0.000 0.312 159 V C -0.063 176.013 176.094 -0.030 0.000 1.135 159 V CA -0.717 61.583 62.300 -0.001 0.000 1.022 159 V CB 1.839 33.590 31.823 -0.121 0.000 1.056 159 V HN 0.807 nan 8.190 nan 0.000 0.436 160 S N 0.344 116.022 115.700 -0.037 0.000 2.652 160 S HA 0.317 4.787 4.470 -0.000 0.000 0.270 160 S C 0.659 175.214 174.600 -0.075 0.000 1.243 160 S CA 0.267 58.446 58.200 -0.034 0.000 0.999 160 S CB 1.216 64.412 63.200 -0.008 0.000 0.973 160 S HN 1.127 nan 8.310 nan 0.000 0.544 161 D N 0.481 120.848 120.400 -0.055 0.000 2.350 161 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 161 D C 1.666 177.926 176.300 -0.067 0.000 0.968 161 D CA 1.088 55.046 54.000 -0.070 0.000 0.894 161 D CB -1.014 39.762 40.800 -0.040 0.000 0.909 161 D HN 0.679 nan 8.370 nan 0.000 0.520 162 G N 0.636 109.408 108.800 -0.047 0.000 2.443 162 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 162 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 162 G C 1.515 176.379 174.900 -0.060 0.000 1.131 162 G CA 0.411 45.489 45.100 -0.037 0.000 0.775 162 G HN 0.221 nan 8.290 nan 0.000 0.547 163 I N 1.412 121.925 120.570 -0.096 0.000 2.163 163 I HA -0.072 4.098 4.170 -0.000 0.000 0.240 163 I C 2.720 178.729 176.117 -0.181 0.000 1.081 163 I CA 0.742 61.962 61.300 -0.132 0.000 1.353 163 I CB -0.809 37.084 38.000 -0.177 0.000 1.054 163 I HN 0.083 nan 8.210 nan 0.000 0.407 164 I N 1.041 121.461 120.570 -0.250 0.000 2.286 164 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 164 I C 2.475 178.527 176.117 -0.109 0.000 1.115 164 I CA 1.593 62.753 61.300 -0.234 0.000 1.392 164 I CB -1.873 35.986 38.000 -0.235 0.000 1.065 164 I HN 0.204 nan 8.210 nan 0.000 0.418 165 G N 0.389 109.141 108.800 -0.081 0.000 2.920 165 G HA2 0.220 4.180 3.960 -0.000 0.000 0.208 165 G HA3 0.220 4.180 3.960 -0.000 0.000 0.208 165 G C 0.843 175.724 174.900 -0.032 0.000 1.159 165 G CA 0.379 45.452 45.100 -0.044 0.000 0.784 165 G HN 0.452 nan 8.290 nan 0.000 0.535 166 A N -0.433 122.363 122.820 -0.040 0.000 2.511 166 A HA 0.502 4.822 4.320 -0.000 0.000 0.242 166 A C 1.678 179.250 177.584 -0.020 0.000 1.069 166 A CA 0.925 52.946 52.037 -0.027 0.000 0.763 166 A CB -0.143 18.840 19.000 -0.030 0.000 1.001 166 A HN 1.555 nan 8.150 nan 0.000 0.498 167 G N 1.300 110.090 108.800 -0.017 0.000 2.195 167 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.246 167 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.246 167 G C 1.384 176.278 174.900 -0.010 0.000 0.984 167 G CA 0.950 46.042 45.100 -0.013 0.000 0.633 167 G HN 1.846 nan 8.290 nan 0.000 0.525 168 G N 0.272 109.066 108.800 -0.010 0.000 2.446 168 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 168 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 168 G C 1.549 176.445 174.900 -0.006 0.000 1.168 168 G CA 1.819 46.915 45.100 -0.007 0.000 0.771 168 G HN 0.702 nan 8.290 nan 0.000 0.551 169 R N 0.983 121.478 120.500 -0.008 0.000 2.083 169 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 169 R C 2.650 178.943 176.300 -0.010 0.000 1.137 169 R CA 1.795 57.891 56.100 -0.008 0.000 0.951 169 R CB -0.242 30.050 30.300 -0.012 0.000 0.851 169 R HN 0.504 nan 8.270 nan 0.000 0.434 170 R N -1.081 119.411 120.500 -0.013 0.000 2.297 170 R HA 0.104 4.444 4.340 -0.000 0.000 0.197 170 R C 0.861 177.155 176.300 -0.009 0.000 0.943 170 R CA 0.905 56.997 56.100 -0.014 0.000 1.038 170 R CB 0.298 30.587 30.300 -0.018 0.000 0.957 170 R HN 0.352 nan 8.270 nan 0.000 0.484 171 G N 0.466 109.262 108.800 -0.007 0.000 2.141 171 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 171 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 171 G C -0.218 174.681 174.900 -0.003 0.000 0.982 171 G CA 0.132 45.229 45.100 -0.004 0.000 0.662 171 G HN 0.454 nan 8.290 nan 0.000 0.527 172 Q N 0.329 120.127 119.800 -0.004 0.000 2.891 172 Q HA 0.279 4.619 4.340 -0.000 0.000 0.242 172 Q C -2.830 173.169 176.000 -0.001 0.000 0.959 172 Q CA -1.672 54.130 55.803 -0.002 0.000 0.707 172 Q CB 2.597 31.333 28.738 -0.004 0.000 1.283 172 Q HN 0.253 nan 8.270 nan 0.000 0.480 173 P HA -0.017 nan 4.420 nan 0.000 0.269 173 P C -0.283 177.023 177.300 0.010 0.000 1.209 173 P CA -0.596 62.506 63.100 0.003 0.000 0.776 173 P CB 0.554 32.258 31.700 0.006 0.000 0.876 174 L N 2.604 123.833 121.223 0.009 0.000 2.559 174 L HA -0.035 4.305 4.340 -0.000 0.000 0.282 174 L C 0.218 177.119 176.870 0.053 0.000 1.232 174 L CA 0.826 55.681 54.840 0.025 0.000 0.885 174 L CB -0.444 41.626 42.059 0.019 0.000 1.131 174 L HN 0.349 nan 8.230 nan 0.000 0.498 175 E N 5.579 125.813 120.200 0.057 0.000 2.001 175 E HA 0.006 4.356 4.350 -0.000 0.000 0.279 175 E C 0.140 176.812 176.600 0.119 0.000 1.045 175 E CA -0.192 56.252 56.400 0.072 0.000 0.833 175 E CB 0.396 30.117 29.700 0.034 0.000 1.077 175 E HN 0.654 nan 8.360 nan 0.000 0.397 176 F N 3.575 123.510 119.950 -0.025 0.000 2.060 176 F HA -0.186 4.342 4.527 0.000 0.000 0.295 176 F C 1.679 177.447 175.800 -0.054 0.000 1.120 176 F CA 1.234 59.213 58.000 -0.035 0.000 1.205 176 F CB -0.313 38.677 39.000 -0.018 0.000 0.986 176 F HN 0.430 nan 8.300 nan 0.000 0.470 177 L N 1.044 122.169 121.223 -0.163 0.000 2.012 177 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 177 L C 2.418 179.171 176.870 -0.196 0.000 1.073 177 L CA 2.358 57.033 54.840 -0.274 0.000 0.748 177 L CB -1.540 40.449 42.059 -0.117 0.000 0.891 177 L HN 0.190 nan 8.230 nan 0.000 0.431 178 A N -1.718 121.048 122.820 -0.091 0.000 1.902 178 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 178 A C 2.261 179.787 177.584 -0.097 0.000 1.181 178 A CA 2.275 54.269 52.037 -0.072 0.000 0.623 178 A CB -1.194 17.789 19.000 -0.028 0.000 0.818 178 A HN 0.533 nan 8.150 nan 0.000 0.443 179 T N -0.312 114.193 114.554 -0.082 0.000 2.737 179 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 179 T C 2.018 176.617 174.700 -0.169 0.000 1.038 179 T CA 1.402 63.455 62.100 -0.080 0.000 1.144 179 T CB -0.711 68.151 68.868 -0.010 0.000 0.866 179 T HN 0.583 nan 8.240 nan 0.000 0.434 180 G N 1.154 109.783 108.800 -0.285 0.000 2.491 180 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 180 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 180 G C 1.745 176.250 174.900 -0.659 0.000 1.180 180 G CA 1.095 45.890 45.100 -0.508 0.000 0.774 180 G HN 0.569 nan 8.290 nan 0.000 0.562 181 G N 0.472 108.935 108.800 -0.562 0.000 2.422 181 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 181 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 181 G C 1.800 176.594 174.900 -0.177 0.000 1.146 181 G CA 1.190 46.069 45.100 -0.367 0.000 0.769 181 G HN 0.581 nan 8.290 nan 0.000 0.547 182 R N 0.464 120.875 120.500 -0.148 0.000 2.075 182 R HA -0.037 4.303 4.340 -0.000 0.000 0.232 182 R C 2.526 178.779 176.300 -0.079 0.000 1.126 182 R CA 2.086 58.136 56.100 -0.084 0.000 0.963 182 R CB -0.466 29.795 30.300 -0.066 0.000 0.858 182 R HN 0.402 nan 8.270 nan 0.000 0.435 183 V N -2.082 117.764 119.914 -0.114 0.000 3.052 183 V HA 0.376 4.496 4.120 -0.000 0.000 0.254 183 V C 0.972 177.021 176.094 -0.075 0.000 1.100 183 V CA 0.607 62.857 62.300 -0.083 0.000 1.112 183 V CB -0.011 31.766 31.823 -0.077 0.000 0.738 183 V HN 0.298 nan 8.190 nan 0.000 0.469 184 A N 1.433 124.182 122.820 -0.120 0.000 2.880 184 A HA 0.766 5.086 4.320 -0.000 0.000 0.328 184 A C 0.671 178.295 177.584 0.067 0.000 1.440 184 A CA 0.259 52.276 52.037 -0.034 0.000 1.068 184 A CB -0.763 18.171 19.000 -0.110 0.000 1.163 184 A HN 0.675 nan 8.150 nan 0.000 0.510 185 G N 1.620 110.447 108.800 0.046 0.000 2.562 185 G HA2 0.461 4.421 3.960 -0.000 0.000 0.275 185 G HA3 0.461 4.421 3.960 -0.000 0.000 0.275 185 G C -1.190 173.750 174.900 0.066 0.000 1.196 185 G CA -1.331 43.803 45.100 0.057 0.000 0.908 185 G HN 0.324 nan 8.290 nan 0.000 0.524 186 P HA -0.118 nan 4.420 nan 0.000 0.219 186 P C 1.573 178.891 177.300 0.030 0.000 1.158 186 P CA 2.535 65.656 63.100 0.035 0.000 0.895 186 P CB 0.268 31.980 31.700 0.020 0.000 0.792 187 E N -1.842 118.374 120.200 0.026 0.000 2.498 187 E HA 0.134 4.484 4.350 -0.000 0.000 0.203 187 E C 0.547 177.160 176.600 0.022 0.000 1.013 187 E CA 0.068 56.480 56.400 0.020 0.000 0.927 187 E CB -0.990 28.719 29.700 0.014 0.000 1.012 187 E HN 0.199 nan 8.360 nan 0.000 0.482 188 T N 3.710 118.281 114.554 0.028 0.000 2.870 188 T HA 0.365 4.715 4.350 -0.000 0.000 0.300 188 T C -2.290 172.426 174.700 0.027 0.000 0.989 188 T CA -0.954 61.160 62.100 0.024 0.000 1.139 188 T CB 1.226 70.108 68.868 0.022 0.000 0.920 188 T HN 0.147 nan 8.240 nan 0.000 0.537 189 P HA 0.263 nan 4.420 nan 0.000 0.272 189 P C 0.567 177.883 177.300 0.026 0.000 1.223 189 P CA -0.414 62.699 63.100 0.022 0.000 0.784 189 P CB 0.452 32.161 31.700 0.015 0.000 0.923 190 A N 1.997 124.836 122.820 0.031 0.000 1.948 190 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 190 A C 2.173 179.772 177.584 0.026 0.000 1.177 190 A CA 2.040 54.099 52.037 0.037 0.000 0.636 190 A CB -1.243 17.784 19.000 0.045 0.000 0.815 190 A HN 0.563 nan 8.150 nan 0.000 0.449 191 Q N -0.378 119.432 119.800 0.018 0.000 2.167 191 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 191 Q C 1.983 177.989 176.000 0.010 0.000 0.970 191 Q CA 1.865 57.675 55.803 0.012 0.000 0.855 191 Q CB -0.538 28.204 28.738 0.006 0.000 0.911 191 Q HN 0.562 nan 8.270 nan 0.000 0.438 192 A N 0.022 122.848 122.820 0.009 0.000 1.929 192 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 192 A C 2.057 179.642 177.584 0.002 0.000 1.176 192 A CA 1.204 53.244 52.037 0.005 0.000 0.628 192 A CB -0.611 18.392 19.000 0.004 0.000 0.816 192 A HN 0.455 nan 8.150 nan 0.000 0.444 193 I N -0.100 120.473 120.570 0.005 0.000 2.163 193 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 193 I C 2.976 179.095 176.117 0.003 0.000 1.085 193 I CA 1.157 62.455 61.300 -0.004 0.000 1.347 193 I CB -0.393 37.608 38.000 0.001 0.000 1.044 193 I HN 0.354 nan 8.210 nan 0.000 0.408 194 A N 0.580 123.410 122.820 0.016 0.000 1.877 194 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 194 A C 1.977 179.570 177.584 0.015 0.000 1.186 194 A CA 2.079 54.131 52.037 0.023 0.000 0.620 194 A CB -0.615 18.401 19.000 0.027 0.000 0.822 194 A HN 0.336 nan 8.150 nan 0.000 0.443 195 D N -0.276 120.129 120.400 0.009 0.000 2.117 195 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 195 D C 1.936 178.236 176.300 0.001 0.000 0.987 195 D CA 1.561 55.563 54.000 0.004 0.000 0.829 195 D CB -0.383 40.417 40.800 0.002 0.000 0.961 195 D HN 0.662 nan 8.370 nan 0.000 0.460 196 E N -0.270 119.928 120.200 -0.002 0.000 2.152 196 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 196 E C 1.944 178.541 176.600 -0.004 0.000 0.983 196 E CA 0.090 56.486 56.400 -0.007 0.000 0.818 196 E CB 0.055 29.747 29.700 -0.014 0.000 0.758 196 E HN 0.077 nan 8.360 nan 0.000 0.467 197 L N 0.869 122.094 121.223 0.003 0.000 2.072 197 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 197 L C 2.100 178.983 176.870 0.022 0.000 1.079 197 L CA 1.195 56.048 54.840 0.022 0.000 0.752 197 L CB -0.461 41.626 42.059 0.048 0.000 0.906 197 L HN 0.136 nan 8.230 nan 0.000 0.436 198 L N -0.222 121.009 121.223 0.014 0.000 2.012 198 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 198 L C 2.473 179.341 176.870 -0.004 0.000 1.073 198 L CA 2.146 56.988 54.840 0.004 0.000 0.748 198 L CB -0.787 41.274 42.059 0.003 0.000 0.891 198 L HN 0.438 nan 8.230 nan 0.000 0.431 199 E N -0.289 119.908 120.200 -0.005 0.000 2.106 199 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 199 E C 2.090 178.684 176.600 -0.011 0.000 0.984 199 E CA 1.350 57.744 56.400 -0.011 0.000 0.806 199 E CB -0.346 29.348 29.700 -0.010 0.000 0.750 199 E HN 0.548 nan 8.360 nan 0.000 0.458 200 A N 0.771 123.588 122.820 -0.005 0.000 1.908 200 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 200 A C 2.435 180.016 177.584 -0.004 0.000 1.181 200 A CA 2.113 54.148 52.037 -0.003 0.000 0.627 200 A CB -0.998 18.004 19.000 0.004 0.000 0.818 200 A HN 0.387 nan 8.150 nan 0.000 0.445 201 A N -0.488 122.331 122.820 -0.003 0.000 1.898 201 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 201 A C 2.169 179.741 177.584 -0.019 0.000 1.181 201 A CA 1.361 53.392 52.037 -0.011 0.000 0.620 201 A CB -0.539 18.451 19.000 -0.017 0.000 0.819 201 A HN 0.460 nan 8.150 nan 0.000 0.442 202 L N -0.534 120.677 121.223 -0.021 0.000 2.046 202 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 202 L C 2.525 179.374 176.870 -0.034 0.000 1.077 202 L CA 1.046 55.868 54.840 -0.029 0.000 0.747 202 L CB -0.434 41.607 42.059 -0.031 0.000 0.896 202 L HN 0.251 nan 8.230 nan 0.000 0.432 203 V N -0.073 119.825 119.914 -0.028 0.000 2.407 203 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 203 V C 2.687 178.764 176.094 -0.028 0.000 1.055 203 V CA 1.744 64.027 62.300 -0.029 0.000 1.049 203 V CB -0.832 30.978 31.823 -0.022 0.000 0.662 203 V HN 0.492 nan 8.190 nan 0.000 0.455 204 A N -0.661 122.146 122.820 -0.022 0.000 2.019 204 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 204 A C 1.730 179.299 177.584 -0.026 0.000 1.164 204 A CA 1.792 53.818 52.037 -0.020 0.000 0.644 204 A CB -0.386 18.607 19.000 -0.012 0.000 0.805 204 A HN 0.508 nan 8.150 nan 0.000 0.449 205 D N 0.156 120.537 120.400 -0.032 0.000 2.358 205 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 205 D C -0.458 175.804 176.300 -0.063 0.000 1.123 205 D CA 0.110 54.086 54.000 -0.040 0.000 0.833 205 D CB -0.072 40.707 40.800 -0.034 0.000 0.946 205 D HN 0.281 nan 8.370 nan 0.000 0.505 206 D N -0.424 119.940 120.400 -0.060 0.000 2.811 206 D HA -0.196 4.444 4.640 -0.000 0.000 0.231 206 D C 1.230 177.466 176.300 -0.106 0.000 1.157 206 D CA 1.202 55.157 54.000 -0.074 0.000 0.716 206 D CB -1.322 39.434 40.800 -0.073 0.000 1.077 206 D HN 0.473 nan 8.370 nan 0.000 0.428 207 G N -0.214 108.528 108.800 -0.097 0.000 2.148 207 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 207 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 207 G C 0.282 175.074 174.900 -0.179 0.000 0.981 207 G CA 0.407 45.440 45.100 -0.113 0.000 0.670 207 G HN 0.484 nan 8.290 nan 0.000 0.528 208 R N 0.328 120.707 120.500 -0.203 0.000 2.363 208 R HA 0.576 4.916 4.340 -0.000 0.000 0.297 208 R C 0.502 176.764 176.300 -0.063 0.000 1.208 208 R CA 0.027 55.953 56.100 -0.290 0.000 1.121 208 R CB 1.254 31.258 30.300 -0.495 0.000 1.124 208 R HN 0.537 nan 8.270 nan 0.000 0.561 209 A N 1.385 124.222 122.820 0.028 0.000 2.545 209 A HA 0.137 4.457 4.320 -0.000 0.000 0.253 209 A C 1.382 179.017 177.584 0.085 0.000 1.074 209 A CA 0.424 52.489 52.037 0.047 0.000 0.760 209 A CB 0.260 19.287 19.000 0.044 0.000 1.005 209 A HN 0.901 nan 8.150 nan 0.000 0.506 210 G N 1.060 109.887 108.800 0.045 0.000 2.572 210 G HA2 0.289 4.249 3.960 -0.000 0.000 0.216 210 G HA3 0.289 4.249 3.960 -0.000 0.000 0.216 210 G C 0.222 175.153 174.900 0.052 0.000 1.133 210 G CA 1.069 46.200 45.100 0.052 0.000 0.791 210 G HN 0.916 nan 8.290 nan 0.000 0.538 211 D N -1.383 119.045 120.400 0.045 0.000 2.722 211 D HA 0.137 4.777 4.640 -0.000 0.000 0.231 211 D C -0.889 175.434 176.300 0.038 0.000 1.218 211 D CA -0.716 53.308 54.000 0.040 0.000 0.753 211 D CB 0.803 41.616 40.800 0.022 0.000 1.471 211 D HN -0.151 nan 8.370 nan 0.000 0.455 215 V N 2.974 122.908 119.914 0.032 0.000 2.487 215 V HA 0.723 4.843 4.120 -0.000 0.000 0.298 215 V C -0.422 175.706 176.094 0.057 0.000 1.028 215 V CA -0.752 61.578 62.300 0.051 0.000 0.860 215 V CB 1.936 33.790 31.823 0.052 0.000 0.991 215 V HN 0.759 nan 8.190 nan 0.000 0.427 216 V N 5.454 125.413 119.914 0.074 0.000 2.444 216 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 216 V C -0.387 175.762 176.094 0.090 0.000 1.022 216 V CA -0.559 61.788 62.300 0.078 0.000 0.850 216 V CB 1.953 33.826 31.823 0.084 0.000 0.992 216 V HN 0.611 nan 8.190 nan 0.000 0.426 217 V N 6.067 126.031 119.914 0.083 0.000 2.487 217 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 217 V C -0.607 175.546 176.094 0.098 0.000 1.028 217 V CA -0.633 61.719 62.300 0.087 0.000 0.860 217 V CB 1.864 33.728 31.823 0.069 0.000 0.991 217 V HN 0.673 nan 8.190 nan 0.000 0.427 218 L N 6.414 127.701 121.223 0.105 0.000 2.333 218 L HA 0.720 5.060 4.340 -0.000 0.000 0.280 218 L C -0.400 176.522 176.870 0.086 0.000 1.004 218 L CA -0.093 54.817 54.840 0.117 0.000 0.820 218 L CB 1.282 43.414 42.059 0.122 0.000 1.247 218 L HN 0.530 nan 8.230 nan 0.000 0.416 219 R N 5.556 126.107 120.500 0.084 0.000 2.480 219 R HA 0.568 4.908 4.340 -0.000 0.000 0.306 219 R C -1.600 174.732 176.300 0.054 0.000 0.958 219 R CA -0.880 55.256 56.100 0.060 0.000 0.861 219 R CB 1.735 32.071 30.300 0.059 0.000 1.171 219 R HN 0.433 nan 8.270 nan 0.000 0.445 220 L N 4.342 125.581 121.223 0.027 0.000 2.282 220 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 220 L C 0.581 177.457 176.870 0.011 0.000 1.033 220 L CA -0.272 54.581 54.840 0.023 0.000 0.807 220 L CB 1.027 43.091 42.059 0.008 0.000 1.209 220 L HN 0.549 nan 8.230 nan 0.000 0.423 221 R N 1.266 121.777 120.500 0.018 0.000 2.888 221 R HA 0.595 4.935 4.340 -0.000 0.000 0.264 221 R C -0.692 175.614 176.300 0.010 0.000 1.045 221 R CA -0.991 55.116 56.100 0.011 0.000 0.962 221 R CB 1.038 31.348 30.300 0.016 0.000 1.210 221 R HN 0.364 nan 8.270 nan 0.000 0.479 222 N N 0.223 118.926 118.700 0.006 0.000 2.479 222 N HA 0.050 4.790 4.740 -0.000 0.000 0.257 222 N C -0.356 175.160 175.510 0.010 0.000 1.232 222 N CA -0.069 52.984 53.050 0.006 0.000 0.920 222 N CB 1.177 39.666 38.487 0.002 0.000 1.105 222 N HN 0.249 nan 8.380 nan 0.000 0.444 223 V N 1.948 121.868 119.914 0.010 0.000 2.485 223 V HA 0.135 4.255 4.120 -0.000 0.000 0.287 223 V C 1.445 177.545 176.094 0.010 0.000 1.022 223 V CA 0.742 63.049 62.300 0.012 0.000 1.067 223 V CB 0.576 32.406 31.823 0.012 0.000 0.967 223 V HN 0.887 nan 8.190 nan 0.000 0.479 224 E N 2.503 122.709 120.200 0.010 0.000 2.601 224 E HA 0.462 4.812 4.350 -0.000 0.000 0.219 224 E C 0.593 177.199 176.600 0.009 0.000 0.964 224 E CA 0.675 57.081 56.400 0.009 0.000 1.050 224 E CB 0.379 30.084 29.700 0.008 0.000 1.068 224 E HN 0.916 nan 8.360 nan 0.000 0.496 225 E N -0.803 119.403 120.200 0.010 0.000 2.264 225 E HA 0.752 5.102 4.350 -0.000 0.000 0.260 225 E C 0.816 177.421 176.600 0.009 0.000 0.961 225 E CA 0.128 56.534 56.400 0.010 0.000 0.834 225 E CB 1.569 31.275 29.700 0.011 0.000 1.230 225 E HN 0.828 nan 8.360 nan 0.000 0.412 226 V N -1.572 118.347 119.914 0.008 0.000 3.562 226 V HA 0.343 4.463 4.120 -0.000 0.000 0.270 226 V C 0.188 176.287 176.094 0.009 0.000 1.418 226 V CA 0.813 63.118 62.300 0.008 0.000 1.033 226 V CB 0.075 31.902 31.823 0.006 0.000 0.820 226 V HN 0.660 nan 8.190 nan 0.000 0.441 227 E N 2.413 122.618 120.200 0.009 0.000 2.195 227 E HA 0.486 4.836 4.350 -0.000 0.000 0.271 227 E C -2.595 174.011 176.600 0.011 0.000 0.923 227 E CA -2.242 54.163 56.400 0.009 0.000 0.790 227 E CB 1.893 31.598 29.700 0.007 0.000 1.155 227 E HN 0.309 nan 8.360 nan 0.000 0.402 228 P HA 0.237 nan 4.420 nan 0.000 0.238 228 P C -0.816 176.493 177.300 0.015 0.000 1.794 228 P CA 0.125 63.235 63.100 0.016 0.000 1.088 228 P CB -0.223 31.487 31.700 0.018 0.000 1.923 229 I N 3.383 123.961 120.570 0.013 0.000 2.330 229 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 229 I C 0.837 176.959 176.117 0.008 0.000 1.025 229 I CA -0.778 60.527 61.300 0.009 0.000 1.197 229 I CB 1.240 39.243 38.000 0.006 0.000 1.358 229 I HN -0.024 nan 8.210 nan 0.000 0.467 230 R N 6.482 126.986 120.500 0.006 0.000 2.390 230 R HA 0.577 4.917 4.340 -0.000 0.000 0.291 230 R C -0.324 175.968 176.300 -0.012 0.000 1.070 230 R CA -0.410 55.689 56.100 -0.001 0.000 1.014 230 R CB 1.190 31.491 30.300 0.000 0.000 1.007 230 R HN 0.580 nan 8.270 nan 0.000 0.466 234 L N 1.534 122.748 121.223 -0.016 0.000 2.381 234 L HA 0.897 5.237 4.340 -0.000 0.000 0.274 234 L C -0.636 176.231 176.870 -0.004 0.000 0.988 234 L CA 0.301 55.135 54.840 -0.010 0.000 0.824 234 L CB 2.316 44.369 42.059 -0.010 0.000 1.263 234 L HN 0.689 nan 8.230 nan 0.000 0.410 235 T N 5.088 119.642 114.554 -0.000 0.000 2.840 235 T HA 0.735 5.085 4.350 -0.000 0.000 0.287 235 T C -1.007 173.698 174.700 0.008 0.000 0.991 235 T CA -0.398 61.704 62.100 0.003 0.000 0.964 235 T CB 1.293 70.162 68.868 0.002 0.000 0.954 235 T HN 0.646 nan 8.240 nan 0.000 0.438 236 V N 1.443 121.364 119.914 0.011 0.000 3.120 236 V HA 0.831 4.951 4.120 -0.000 0.000 0.303 236 V C -2.867 173.239 176.094 0.019 0.000 1.238 236 V CA -2.333 59.978 62.300 0.017 0.000 1.008 236 V CB 0.694 32.528 31.823 0.017 0.000 1.064 236 V HN 0.609 nan 8.190 nan 0.000 0.434 237 P HA 0.615 nan 4.420 nan 0.000 0.275 237 P C 0.979 178.290 177.300 0.020 0.000 1.228 237 P CA 0.258 63.374 63.100 0.027 0.000 0.786 237 P CB 1.055 32.779 31.700 0.041 0.000 0.927 238 L N 1.239 122.471 121.223 0.015 0.000 2.022 238 L HA 0.353 4.693 4.340 -0.000 0.000 0.204 238 L C 1.200 178.074 176.870 0.008 0.000 1.076 238 L CA 2.046 56.891 54.840 0.009 0.000 0.749 238 L CB -1.591 40.472 42.059 0.007 0.000 0.903 238 L HN 0.669 nan 8.230 nan 0.000 0.439 239 G N 0.000 108.805 108.800 0.009 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.109 45.100 0.014 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925