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 2qde_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKITKVEVIP ISTPMKXXXX XXXXXXXRID GVLLKLHSDE GLVGIADAGD DATA SEQUENCE TSSWYRGETQ DSITSMICDF FAPKVLLGED PTKIEKIVGR MDILTRDNNQ DATA SEQUENCE AKATVDFALH DLVGKRFGVP VYQLLGGKTI ERIPLGLVLG AGEPEAVAEE DATA SEQUENCE ALAVLREGFH FVKLKAGGPL KADIAMVAEV RRAVGDDVDL FIDINGAWTY DATA SEQUENCE DQALTTIRAL EKYNLSKIEQ PLPAWDLDGM ARLRGKVATP IYADESAQEL DATA SEQUENCE HDLLAIINKG AADGLMIKTQ KAGGLLKAQR WLTLARLANL PVICGCMVGS DATA SEQUENCE GLEASPAAHL LAANDWIAQF PQENAGPLHI HDCLNSRDID NDIALNVPRF DATA SEQUENCE EGGYLYPNDG PGLGIELNED LVRRLVTPGK AARVVT 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.873 176.870 0.004 0.000 1.165 3 L CA 0.000 54.846 54.840 0.010 0.000 0.813 3 L CB 0.000 42.070 42.059 0.019 0.000 0.961 4 K N -0.032 120.371 120.400 0.005 0.000 2.523 4 K HA 0.583 4.904 4.320 0.002 0.000 0.257 4 K C -0.855 175.752 176.600 0.012 0.000 0.932 4 K CA -0.877 55.414 56.287 0.006 0.000 0.812 4 K CB 2.101 34.606 32.500 0.009 0.000 1.326 4 K HN 0.009 nan 8.250 nan 0.000 0.433 5 I N 2.762 123.339 120.570 0.012 0.000 2.533 5 I HA -0.039 4.132 4.170 0.002 0.000 0.284 5 I C 1.077 177.215 176.117 0.035 0.000 1.109 5 I CA 0.172 61.488 61.300 0.026 0.000 1.412 5 I CB 0.929 38.942 38.000 0.023 0.000 1.396 5 I HN 0.964 nan 8.210 nan 0.000 0.543 6 T N 1.710 116.294 114.554 0.050 0.000 2.975 6 T HA 0.223 4.574 4.350 0.002 0.000 0.257 6 T C 0.289 175.011 174.700 0.036 0.000 1.003 6 T CA -0.306 61.815 62.100 0.036 0.000 0.932 6 T CB 0.314 69.198 68.868 0.028 0.000 1.087 6 T HN 0.545 nan 8.240 nan 0.000 0.512 7 K N 0.906 121.351 120.400 0.076 0.000 2.550 7 K HA 0.576 4.897 4.320 0.002 0.000 0.252 7 K C -2.204 174.498 176.600 0.170 0.000 0.943 7 K CA -0.667 55.661 56.287 0.068 0.000 0.806 7 K CB 2.697 35.159 32.500 -0.063 0.000 1.289 7 K HN -0.002 nan 8.250 nan 0.000 0.435 8 V N 3.480 123.467 119.914 0.120 0.000 2.409 8 V HA 0.381 4.502 4.120 0.002 0.000 0.291 8 V C -0.676 175.494 176.094 0.128 0.000 1.020 8 V CA -0.629 61.751 62.300 0.134 0.000 0.848 8 V CB 1.387 33.267 31.823 0.095 0.000 0.990 8 V HN 0.807 nan 8.190 nan 0.000 0.430 9 E N 4.288 124.588 120.200 0.166 0.000 2.199 9 E HA 0.656 5.007 4.350 0.002 0.000 0.265 9 E C -1.881 174.781 176.600 0.103 0.000 0.882 9 E CA -0.527 55.956 56.400 0.139 0.000 0.759 9 E CB 2.238 32.075 29.700 0.227 0.000 1.148 9 E HN 0.446 nan 8.360 nan 0.000 0.412 10 V N 6.485 126.445 119.914 0.077 0.000 2.378 10 V HA 0.394 4.515 4.120 0.002 0.000 0.288 10 V C -0.164 175.963 176.094 0.056 0.000 1.016 10 V CA -0.607 61.732 62.300 0.066 0.000 0.840 10 V CB 1.243 33.102 31.823 0.060 0.000 0.994 10 V HN 0.657 nan 8.190 nan 0.000 0.431 11 I N 7.723 128.326 120.570 0.055 0.000 2.330 11 I HA 0.394 4.565 4.170 0.002 0.000 0.289 11 I C -2.341 173.801 176.117 0.042 0.000 1.001 11 I CA -1.983 59.345 61.300 0.047 0.000 1.193 11 I CB 2.371 40.400 38.000 0.049 0.000 1.345 11 I HN 0.400 nan 8.210 nan 0.000 0.461 12 P HA 0.327 nan 4.420 nan 0.000 0.287 12 P C -0.868 176.449 177.300 0.029 0.000 1.294 12 P CA -0.117 63.002 63.100 0.031 0.000 0.776 12 P CB 0.931 32.647 31.700 0.026 0.000 0.889 13 I N -0.325 120.262 120.570 0.029 0.000 2.846 13 I HA 0.676 4.847 4.170 0.002 0.000 0.307 13 I C -0.619 175.510 176.117 0.020 0.000 1.053 13 I CA -1.029 60.286 61.300 0.026 0.000 1.050 13 I CB 2.446 40.464 38.000 0.030 0.000 1.239 13 I HN 0.028 nan 8.210 nan 0.000 0.439 14 S N 2.119 117.829 115.700 0.016 0.000 2.707 14 S HA 0.484 4.955 4.470 0.002 0.000 0.303 14 S C -0.526 174.077 174.600 0.005 0.000 1.132 14 S CA -0.514 57.692 58.200 0.010 0.000 1.046 14 S CB 1.643 64.849 63.200 0.009 0.000 1.004 14 S HN 0.710 nan 8.310 nan 0.000 0.483 15 T N 5.289 119.841 114.554 -0.003 0.000 2.758 15 T HA 0.452 4.803 4.350 0.002 0.000 0.285 15 T C -2.610 172.072 174.700 -0.031 0.000 0.981 15 T CA -1.480 60.611 62.100 -0.016 0.000 0.965 15 T CB 1.128 69.980 68.868 -0.026 0.000 0.927 15 T HN 0.220 nan 8.240 nan 0.000 0.448 16 P HA 0.239 nan 4.420 nan 0.000 0.271 16 P C -0.153 177.110 177.300 -0.061 0.000 1.218 16 P CA -0.490 62.591 63.100 -0.032 0.000 0.780 16 P CB 0.513 32.203 31.700 -0.017 0.000 0.901 17 M N 2.405 121.973 119.600 -0.054 0.000 2.342 17 M HA 0.343 4.824 4.480 0.002 0.000 0.332 17 M C 0.208 176.477 176.300 -0.053 0.000 1.166 17 M CA -0.133 55.124 55.300 -0.070 0.000 1.086 17 M CB 0.435 33.004 32.600 -0.053 0.000 1.541 17 M HN 0.417 nan 8.290 nan 0.000 0.462 31 I N 2.566 123.126 120.570 -0.016 0.000 2.304 31 I HA 0.250 4.421 4.170 0.002 0.000 0.291 31 I C -0.495 175.620 176.117 -0.003 0.000 1.018 31 I CA -0.367 60.925 61.300 -0.013 0.000 1.260 31 I CB 1.063 39.050 38.000 -0.021 0.000 1.390 31 I HN 0.601 nan 8.210 nan 0.000 0.475 32 D N 6.044 126.445 120.400 0.002 0.000 2.317 32 D HA 0.582 5.223 4.640 0.002 0.000 0.234 32 D C 0.511 176.818 176.300 0.012 0.000 1.112 32 D CA 0.134 54.139 54.000 0.009 0.000 0.840 32 D CB 2.283 43.090 40.800 0.011 0.000 1.078 32 D HN 0.761 nan 8.370 nan 0.000 0.486 33 G N 0.130 108.942 108.800 0.019 0.000 3.021 33 G HA2 0.626 4.587 3.960 0.002 0.000 0.290 33 G HA3 0.626 4.587 3.960 0.002 0.000 0.290 33 G C -1.342 173.579 174.900 0.035 0.000 1.291 33 G CA -0.393 44.723 45.100 0.028 0.000 0.834 33 G HN 0.347 nan 8.290 nan 0.000 0.564 34 V N -0.029 119.913 119.914 0.047 0.000 2.971 34 V HA 0.577 4.698 4.120 0.002 0.000 0.309 34 V C -0.891 175.242 176.094 0.064 0.000 1.130 34 V CA -0.602 61.728 62.300 0.051 0.000 0.964 34 V CB 2.075 33.928 31.823 0.050 0.000 1.029 34 V HN 0.600 nan 8.190 nan 0.000 0.427 35 L N 4.492 125.752 121.223 0.061 0.000 2.334 35 L HA 0.667 5.008 4.340 0.002 0.000 0.276 35 L C -1.040 175.870 176.870 0.066 0.000 1.014 35 L CA -0.784 54.096 54.840 0.067 0.000 0.815 35 L CB 1.873 43.966 42.059 0.057 0.000 1.268 35 L HN 0.453 nan 8.230 nan 0.000 0.428 36 L N 2.975 124.239 121.223 0.068 0.000 2.362 36 L HA 0.537 4.878 4.340 0.002 0.000 0.271 36 L C -1.071 175.818 176.870 0.031 0.000 1.002 36 L CA -0.218 54.659 54.840 0.061 0.000 0.818 36 L CB 1.653 43.753 42.059 0.068 0.000 1.298 36 L HN 0.452 nan 8.230 nan 0.000 0.420 37 K N 6.002 126.413 120.400 0.017 0.000 2.507 37 K HA 0.529 4.850 4.320 0.002 0.000 0.252 37 K C -1.546 174.998 176.600 -0.093 0.000 0.943 37 K CA -0.499 55.733 56.287 -0.091 0.000 0.808 37 K CB 1.805 34.221 32.500 -0.139 0.000 1.142 37 K HN 0.563 nan 8.250 nan 0.000 0.426 38 L N 4.622 125.765 121.223 -0.134 0.000 2.283 38 L HA 0.333 4.674 4.340 0.002 0.000 0.281 38 L C -0.559 176.240 176.870 -0.118 0.000 1.033 38 L CA -0.854 53.955 54.840 -0.052 0.000 0.848 38 L CB 0.261 42.304 42.059 -0.026 0.000 1.226 38 L HN 0.529 nan 8.230 nan 0.000 0.429 39 H N 0.765 119.839 119.070 0.007 0.000 2.646 39 H HA 0.248 4.805 4.556 0.002 0.000 0.325 39 H C 0.496 175.823 175.328 -0.002 0.000 1.075 39 H CA -0.025 56.025 56.048 0.003 0.000 1.421 39 H CB 1.049 30.815 29.762 0.006 0.000 1.461 39 H HN 0.583 nan 8.280 nan 0.000 0.525 40 S N 1.180 116.931 115.700 0.085 0.000 2.713 40 S HA 0.092 4.563 4.470 0.002 0.000 0.283 40 S C 0.745 175.377 174.600 0.053 0.000 1.161 40 S CA -0.682 57.546 58.200 0.046 0.000 0.999 40 S CB 1.242 64.447 63.200 0.009 0.000 1.039 40 S HN 0.745 nan 8.310 nan 0.000 0.548 41 D N -0.854 119.566 120.400 0.033 0.000 2.349 41 D HA 0.004 4.645 4.640 0.002 0.000 0.224 41 D C 0.373 176.687 176.300 0.024 0.000 1.029 41 D CA 0.379 54.395 54.000 0.028 0.000 0.879 41 D CB -0.325 40.487 40.800 0.020 0.000 0.906 41 D HN 0.764 nan 8.370 nan 0.000 0.528 42 E N -0.382 119.832 120.200 0.023 0.000 2.815 42 E HA 0.389 4.740 4.350 0.002 0.000 0.211 42 E C 0.821 177.433 176.600 0.021 0.000 1.004 42 E CA -0.049 56.362 56.400 0.019 0.000 1.173 42 E CB 0.494 30.204 29.700 0.017 0.000 1.163 42 E HN 0.287 nan 8.360 nan 0.000 0.449 43 G N 0.908 109.725 108.800 0.030 0.000 2.435 43 G HA2 -0.341 3.620 3.960 0.002 0.000 0.245 43 G HA3 -0.341 3.620 3.960 0.002 0.000 0.245 43 G C 0.441 175.357 174.900 0.027 0.000 1.073 43 G CA 0.105 45.225 45.100 0.033 0.000 0.638 43 G HN 0.297 nan 8.290 nan 0.000 0.521 44 L N 1.086 122.314 121.223 0.009 0.000 2.456 44 L HA 0.508 4.849 4.340 0.002 0.000 0.272 44 L C 0.357 177.208 176.870 -0.032 0.000 1.189 44 L CA -0.374 54.458 54.840 -0.014 0.000 0.846 44 L CB 1.227 43.269 42.059 -0.028 0.000 1.111 44 L HN 0.043 nan 8.230 nan 0.000 0.475 45 V N 1.480 121.355 119.914 -0.065 0.000 2.588 45 V HA 0.510 4.631 4.120 0.002 0.000 0.304 45 V C 0.418 176.438 176.094 -0.124 0.000 1.042 45 V CA -0.646 61.569 62.300 -0.142 0.000 0.877 45 V CB 1.750 33.439 31.823 -0.223 0.000 0.996 45 V HN 0.874 nan 8.190 nan 0.000 0.425 46 G N 4.767 113.491 108.800 -0.126 0.000 2.325 46 G HA2 0.699 4.660 3.960 0.002 0.000 0.298 46 G HA3 0.699 4.660 3.960 0.002 0.000 0.298 46 G C -0.517 174.342 174.900 -0.068 0.000 1.134 46 G CA -0.410 44.642 45.100 -0.080 0.000 0.876 46 G HN 0.864 nan 8.290 nan 0.000 0.452 47 I N -0.051 120.501 120.570 -0.030 0.000 2.797 47 I HA 0.964 5.135 4.170 0.002 0.000 0.307 47 I C -0.144 176.005 176.117 0.054 0.000 1.033 47 I CA -1.332 59.966 61.300 -0.002 0.000 1.071 47 I CB 2.572 40.569 38.000 -0.006 0.000 1.255 47 I HN 0.647 nan 8.210 nan 0.000 0.445 48 A N 2.630 125.500 122.820 0.083 0.000 2.604 48 A HA 0.595 4.916 4.320 0.002 0.000 0.295 48 A C -2.071 175.601 177.584 0.146 0.000 1.067 48 A CA -0.468 51.663 52.037 0.157 0.000 0.683 48 A CB 1.785 20.939 19.000 0.255 0.000 1.281 48 A HN 0.769 nan 8.150 nan 0.000 0.407 49 D N 0.986 121.492 120.400 0.175 0.000 2.505 49 D HA 0.594 5.235 4.640 0.002 0.000 0.250 49 D C 0.883 177.302 176.300 0.199 0.000 1.164 49 D CA 0.283 54.367 54.000 0.140 0.000 0.870 49 D CB 1.861 42.717 40.800 0.093 0.000 1.160 49 D HN 0.631 nan 8.370 nan 0.000 0.549 50 A N 2.910 125.828 122.820 0.165 0.000 2.019 50 A HA 0.377 4.698 4.320 0.002 0.000 0.219 50 A C 1.386 179.054 177.584 0.141 0.000 1.164 50 A CA 1.479 53.615 52.037 0.165 0.000 0.644 50 A CB -0.864 18.193 19.000 0.094 0.000 0.805 50 A HN 1.102 nan 8.150 nan 0.000 0.449 51 G N -0.868 107.991 108.800 0.099 0.000 2.660 51 G HA2 -0.089 3.872 3.960 0.002 0.000 0.215 51 G HA3 -0.089 3.872 3.960 0.002 0.000 0.215 51 G C -0.480 174.442 174.900 0.037 0.000 1.345 51 G CA -0.020 45.119 45.100 0.065 0.000 0.877 51 G HN 0.713 nan 8.290 nan 0.000 0.549 52 D N 0.331 120.737 120.400 0.011 0.000 2.400 52 D HA 0.480 5.121 4.640 0.002 0.000 0.238 52 D C 1.166 177.455 176.300 -0.019 0.000 1.157 52 D CA 1.136 55.129 54.000 -0.011 0.000 0.889 52 D CB 0.549 41.327 40.800 -0.036 0.000 1.199 52 D HN 0.936 nan 8.370 nan 0.000 0.436 53 T N -0.297 114.243 114.554 -0.024 0.000 2.823 53 T HA 0.546 4.897 4.350 0.002 0.000 0.279 53 T C -0.325 174.330 174.700 -0.074 0.000 0.998 53 T CA -0.998 61.082 62.100 -0.033 0.000 0.994 53 T CB 1.344 70.205 68.868 -0.011 0.000 0.960 53 T HN 0.166 nan 8.240 nan 0.000 0.448 54 S N 1.561 117.182 115.700 -0.132 0.000 2.707 54 S HA 0.407 4.878 4.470 0.002 0.000 0.303 54 S C 1.388 175.840 174.600 -0.247 0.000 1.132 54 S CA -0.186 57.850 58.200 -0.273 0.000 1.046 54 S CB 1.063 63.927 63.200 -0.560 0.000 1.004 54 S HN 0.963 nan 8.310 nan 0.000 0.483 55 S N 5.446 121.080 115.700 -0.109 0.000 2.370 55 S HA -0.117 4.354 4.470 0.002 0.000 0.226 55 S C 1.838 176.463 174.600 0.042 0.000 1.033 55 S CA 1.191 59.394 58.200 0.005 0.000 1.011 55 S CB -0.708 62.553 63.200 0.102 0.000 0.852 55 S HN 0.968 nan 8.310 nan 0.000 0.457 56 W N -0.136 121.210 121.300 0.077 0.000 2.494 56 W HA 0.116 4.777 4.660 0.002 0.000 0.286 56 W C 2.093 178.670 176.519 0.097 0.000 1.218 56 W CA 0.390 57.782 57.345 0.079 0.000 1.313 56 W CB -1.102 28.404 29.460 0.077 0.000 1.105 56 W HN 0.334 nan 8.180 nan 0.000 0.561 57 Y N 2.311 122.107 120.300 -0.840 0.000 2.184 57 Y HA -0.073 4.478 4.550 0.002 0.000 0.290 57 Y C 2.940 178.685 175.900 -0.258 0.000 1.129 57 Y CA 2.932 60.649 58.100 -0.639 0.000 1.144 57 Y CB -0.382 37.406 38.460 -1.121 0.000 0.995 57 Y HN -0.151 nan 8.280 nan 0.000 0.513 58 R N -0.959 119.406 120.500 -0.224 0.000 2.225 58 R HA 0.268 4.609 4.340 0.002 0.000 0.194 58 R C 1.303 177.549 176.300 -0.090 0.000 0.949 58 R CA 1.090 57.096 56.100 -0.156 0.000 1.088 58 R CB 0.398 30.677 30.300 -0.035 0.000 1.106 58 R HN 0.339 nan 8.270 nan 0.000 0.566 59 G N 0.360 109.119 108.800 -0.068 0.000 2.157 59 G HA2 -0.259 3.702 3.960 0.002 0.000 0.248 59 G HA3 -0.259 3.702 3.960 0.002 0.000 0.248 59 G C -0.446 174.444 174.900 -0.017 0.000 0.979 59 G CA 0.435 45.521 45.100 -0.023 0.000 0.650 59 G HN 0.409 nan 8.290 nan 0.000 0.529 60 E N 0.404 120.590 120.200 -0.023 0.000 2.212 60 E HA 0.654 5.005 4.350 0.002 0.000 0.270 60 E C 0.447 177.043 176.600 -0.007 0.000 0.956 60 E CA -0.061 56.332 56.400 -0.011 0.000 0.825 60 E CB 1.594 31.291 29.700 -0.005 0.000 1.167 60 E HN 0.385 nan 8.360 nan 0.000 0.400 61 T N -1.766 112.789 114.554 0.001 0.000 2.888 61 T HA 0.188 4.539 4.350 0.002 0.000 0.288 61 T C 0.900 175.607 174.700 0.012 0.000 1.063 61 T CA -0.727 61.377 62.100 0.006 0.000 1.010 61 T CB 1.409 70.283 68.868 0.009 0.000 1.214 61 T HN 0.379 nan 8.240 nan 0.000 0.533 62 Q N 0.058 119.867 119.800 0.015 0.000 2.077 62 Q HA -0.166 4.175 4.340 0.002 0.000 0.206 62 Q C 1.523 177.535 176.000 0.019 0.000 0.989 62 Q CA 2.133 57.948 55.803 0.020 0.000 0.853 62 Q CB -0.253 28.497 28.738 0.020 0.000 0.907 62 Q HN 0.661 nan 8.270 nan 0.000 0.418 63 D N -0.194 120.216 120.400 0.016 0.000 2.144 63 D HA -0.078 4.563 4.640 0.002 0.000 0.200 63 D C 2.023 178.330 176.300 0.012 0.000 0.978 63 D CA 0.852 54.861 54.000 0.015 0.000 0.833 63 D CB -0.175 40.634 40.800 0.014 0.000 0.961 63 D HN 0.043 nan 8.370 nan 0.000 0.470 64 S N 0.473 116.178 115.700 0.007 0.000 2.351 64 S HA -0.132 4.339 4.470 0.002 0.000 0.220 64 S C 2.200 176.796 174.600 -0.006 0.000 1.035 64 S CA 0.745 58.943 58.200 -0.004 0.000 1.031 64 S CB -0.276 62.920 63.200 -0.007 0.000 0.928 64 S HN 0.262 nan 8.310 nan 0.000 0.433 65 I N 1.247 121.823 120.570 0.009 0.000 2.226 65 I HA -0.198 3.973 4.170 0.002 0.000 0.245 65 I C 2.539 178.673 176.117 0.028 0.000 1.100 65 I CA 1.221 62.535 61.300 0.024 0.000 1.374 65 I CB -0.890 37.132 38.000 0.038 0.000 1.057 65 I HN 0.282 nan 8.210 nan 0.000 0.413 66 T N -0.428 114.142 114.554 0.027 0.000 2.746 66 T HA -0.201 4.150 4.350 0.002 0.000 0.267 66 T C 2.124 176.838 174.700 0.023 0.000 1.039 66 T CA 1.924 64.042 62.100 0.031 0.000 1.142 66 T CB -0.232 68.653 68.868 0.027 0.000 0.866 66 T HN 0.323 nan 8.240 nan 0.000 0.444 67 S N 0.405 116.117 115.700 0.019 0.000 2.355 67 S HA -0.084 4.387 4.470 0.002 0.000 0.222 67 S C 2.097 176.729 174.600 0.053 0.000 1.031 67 S CA 1.228 59.448 58.200 0.034 0.000 0.993 67 S CB -0.345 62.885 63.200 0.050 0.000 0.859 67 S HN 0.276 nan 8.310 nan 0.000 0.453 68 M N 1.580 121.165 119.600 -0.024 0.000 2.117 68 M HA 0.065 4.546 4.480 0.002 0.000 0.262 68 M C 1.686 177.785 176.300 -0.333 0.000 1.065 68 M CA 1.533 56.709 55.300 -0.206 0.000 1.114 68 M CB -0.626 31.733 32.600 -0.401 0.000 1.361 68 M HN 0.419 nan 8.290 nan 0.000 0.408 69 I N -1.407 119.103 120.570 -0.099 0.000 2.202 69 I HA -0.337 3.834 4.170 0.002 0.000 0.242 69 I C 2.163 178.336 176.117 0.094 0.000 1.091 69 I CA 1.063 62.430 61.300 0.113 0.000 1.368 69 I CB -0.475 37.634 38.000 0.182 0.000 1.058 69 I HN 0.330 nan 8.210 nan 0.000 0.410 70 C N 0.274 119.599 119.300 0.042 0.000 2.486 70 C HA -0.077 4.384 4.460 0.002 0.000 0.279 70 C C 2.275 177.237 174.990 -0.046 0.000 1.302 70 C CA 0.443 59.471 59.018 0.017 0.000 1.720 70 C CB -0.789 26.957 27.740 0.010 0.000 2.030 70 C HN 0.498 nan 8.230 nan 0.000 0.490 71 D N -0.622 119.722 120.400 -0.094 0.000 2.323 71 D HA 0.062 4.703 4.640 0.002 0.000 0.209 71 D C 1.316 177.241 176.300 -0.625 0.000 0.973 71 D CA 1.113 54.919 54.000 -0.324 0.000 0.874 71 D CB 0.119 40.702 40.800 -0.361 0.000 0.930 71 D HN 0.456 nan 8.370 nan 0.000 0.521 72 F N -1.201 118.674 119.950 -0.125 0.000 2.182 72 F HA 0.094 4.622 4.527 0.002 0.000 0.254 72 F C 1.758 177.572 175.800 0.023 0.000 0.972 72 F CA -0.408 57.521 58.000 -0.118 0.000 1.182 72 F CB -0.414 38.419 39.000 -0.278 0.000 1.382 72 F HN -0.265 nan 8.300 nan 0.000 0.718 73 F N 1.463 121.537 119.950 0.207 0.000 2.095 73 F HA -0.168 4.361 4.527 0.002 0.000 0.298 73 F C 2.551 178.388 175.800 0.061 0.000 1.104 73 F CA 1.006 59.069 58.000 0.106 0.000 1.232 73 F CB -1.669 37.374 39.000 0.071 0.000 0.987 73 F HN 0.015 nan 8.300 nan 0.000 0.475 74 A N 0.930 123.891 122.820 0.234 0.000 1.851 74 A HA -0.169 4.152 4.320 0.002 0.000 0.216 74 A C 0.125 177.757 177.584 0.080 0.000 1.195 74 A CA 2.207 54.319 52.037 0.126 0.000 0.622 74 A CB -2.195 16.853 19.000 0.080 0.000 0.831 74 A HN 0.299 nan 8.150 nan 0.000 0.444 75 P HA -0.094 nan 4.420 nan 0.000 0.218 75 P C 0.814 178.140 177.300 0.043 0.000 1.152 75 P CA 1.113 64.225 63.100 0.019 0.000 0.826 75 P CB -0.050 31.630 31.700 -0.032 0.000 0.790 76 K N -0.485 119.963 120.400 0.080 0.000 2.228 76 K HA 0.084 4.405 4.320 0.002 0.000 0.202 76 K C 1.883 178.544 176.600 0.102 0.000 1.051 76 K CA 0.773 57.120 56.287 0.099 0.000 0.960 76 K CB -0.276 32.313 32.500 0.149 0.000 0.743 76 K HN 0.164 nan 8.250 nan 0.000 0.458 77 V N -0.345 119.640 119.914 0.119 0.000 3.251 77 V HA 0.062 4.183 4.120 0.002 0.000 0.239 77 V C 1.933 178.055 176.094 0.046 0.000 1.332 77 V CA 0.143 62.490 62.300 0.078 0.000 1.224 77 V CB 0.084 31.951 31.823 0.073 0.000 1.004 77 V HN -0.024 nan 8.190 nan 0.000 0.464 78 L N -0.027 121.234 121.223 0.063 0.000 2.084 78 L HA 0.178 4.519 4.340 0.002 0.000 0.202 78 L C 0.837 177.727 176.870 0.034 0.000 1.074 78 L CA 0.764 55.627 54.840 0.040 0.000 0.757 78 L CB -0.194 41.900 42.059 0.057 0.000 0.918 78 L HN 0.180 nan 8.230 nan 0.000 0.444 79 L N 1.115 122.363 121.223 0.042 0.000 2.559 79 L HA 0.057 4.398 4.340 0.002 0.000 0.274 79 L C 1.268 178.152 176.870 0.023 0.000 1.205 79 L CA 0.766 55.625 54.840 0.032 0.000 0.907 79 L CB 0.104 42.180 42.059 0.029 0.000 1.153 79 L HN 0.485 nan 8.230 nan 0.000 0.490 80 G N 2.125 110.936 108.800 0.019 0.000 2.179 80 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 80 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 80 G C 0.110 175.017 174.900 0.011 0.000 0.977 80 G CA 0.307 45.416 45.100 0.014 0.000 0.641 80 G HN 0.610 nan 8.290 nan 0.000 0.533 81 E N 0.896 121.102 120.200 0.010 0.000 2.248 81 E HA 0.511 4.862 4.350 0.002 0.000 0.272 81 E C -0.314 176.283 176.600 -0.005 0.000 1.008 81 E CA -0.854 55.548 56.400 0.003 0.000 0.856 81 E CB 0.832 30.532 29.700 -0.000 0.000 1.120 81 E HN 0.082 nan 8.360 nan 0.000 0.397 82 D N 4.358 124.754 120.400 -0.007 0.000 2.339 82 D HA 0.072 4.713 4.640 0.002 0.000 0.256 82 D C -1.637 174.643 176.300 -0.033 0.000 1.214 82 D CA -1.955 52.038 54.000 -0.012 0.000 0.877 82 D CB 1.247 42.047 40.800 -0.001 0.000 1.111 82 D HN 0.276 nan 8.370 nan 0.000 0.478 83 P HA -0.142 nan 4.420 nan 0.000 0.225 83 P C 1.063 178.288 177.300 -0.125 0.000 1.148 83 P CA 1.007 64.055 63.100 -0.087 0.000 0.779 83 P CB -0.067 31.574 31.700 -0.098 0.000 0.780 84 T N -2.657 111.835 114.554 -0.103 0.000 3.035 84 T HA -0.030 4.321 4.350 0.002 0.000 0.268 84 T C 1.155 175.817 174.700 -0.063 0.000 1.109 84 T CA 0.541 62.581 62.100 -0.099 0.000 1.119 84 T CB -0.724 68.152 68.868 0.014 0.000 0.900 84 T HN 0.157 nan 8.240 nan 0.000 0.503 85 K N 1.308 121.677 120.400 -0.051 0.000 2.737 85 K HA 0.365 4.686 4.320 0.002 0.000 0.251 85 K C 0.692 177.256 176.600 -0.060 0.000 1.280 85 K CA -0.248 56.016 56.287 -0.037 0.000 1.219 85 K CB -0.227 32.260 32.500 -0.021 0.000 1.587 85 K HN 0.400 nan 8.250 nan 0.000 0.279 86 I N 0.705 121.222 120.570 -0.088 0.000 2.252 86 I HA -0.265 3.906 4.170 0.002 0.000 0.245 86 I C 2.205 178.291 176.117 -0.053 0.000 1.102 86 I CA 1.129 62.366 61.300 -0.106 0.000 1.385 86 I CB -0.009 37.872 38.000 -0.198 0.000 1.064 86 I HN 0.450 nan 8.210 nan 0.000 0.414 87 E N 1.077 121.261 120.200 -0.026 0.000 2.058 87 E HA -0.289 4.062 4.350 0.002 0.000 0.194 87 E C 2.113 178.705 176.600 -0.014 0.000 0.997 87 E CA 1.326 57.723 56.400 -0.005 0.000 0.801 87 E CB -0.242 29.463 29.700 0.008 0.000 0.746 87 E HN 0.424 nan 8.360 nan 0.000 0.450 88 K N 0.758 121.147 120.400 -0.017 0.000 2.009 88 K HA -0.148 4.173 4.320 0.002 0.000 0.210 88 K C 2.315 178.897 176.600 -0.030 0.000 1.049 88 K CA 1.239 57.516 56.287 -0.017 0.000 0.929 88 K CB -0.192 32.301 32.500 -0.013 0.000 0.714 88 K HN 0.033 nan 8.250 nan 0.000 0.440 89 I N 0.787 121.328 120.570 -0.047 0.000 2.226 89 I HA -0.263 3.908 4.170 0.002 0.000 0.245 89 I C 2.265 178.319 176.117 -0.105 0.000 1.100 89 I CA 0.869 62.125 61.300 -0.074 0.000 1.374 89 I CB -0.181 37.766 38.000 -0.089 0.000 1.057 89 I HN 0.003 nan 8.210 nan 0.000 0.413 90 V N 1.114 120.974 119.914 -0.089 0.000 2.407 90 V HA -0.227 3.894 4.120 0.002 0.000 0.248 90 V C 2.556 178.610 176.094 -0.067 0.000 1.055 90 V CA 2.183 64.427 62.300 -0.092 0.000 1.049 90 V CB -1.396 30.402 31.823 -0.041 0.000 0.662 90 V HN 0.589 nan 8.190 nan 0.000 0.455 91 G N -0.295 108.482 108.800 -0.037 0.000 2.404 91 G HA2 -0.203 3.759 3.960 0.002 0.000 0.215 91 G HA3 -0.203 3.759 3.960 0.002 0.000 0.215 91 G C 1.743 176.634 174.900 -0.015 0.000 1.174 91 G CA 0.516 45.606 45.100 -0.017 0.000 0.780 91 G HN 0.423 nan 8.290 nan 0.000 0.537 92 R N -0.422 120.066 120.500 -0.021 0.000 2.096 92 R HA 0.080 4.421 4.340 0.002 0.000 0.235 92 R C 2.727 179.031 176.300 0.007 0.000 1.127 92 R CA 1.205 57.305 56.100 0.001 0.000 0.968 92 R CB -0.350 29.953 30.300 0.006 0.000 0.861 92 R HN 0.348 nan 8.270 nan 0.000 0.440 93 M N 0.492 120.045 119.600 -0.077 0.000 2.159 93 M HA -0.172 4.309 4.480 0.002 0.000 0.263 93 M C 1.266 177.583 176.300 0.029 0.000 1.063 93 M CA 1.451 56.675 55.300 -0.126 0.000 1.110 93 M CB -0.252 32.014 32.600 -0.558 0.000 1.374 93 M HN 0.036 nan 8.290 nan 0.000 0.411 94 D N 0.410 120.807 120.400 -0.004 0.000 2.178 94 D HA -0.072 4.569 4.640 0.002 0.000 0.202 94 D C 1.908 178.232 176.300 0.041 0.000 0.974 94 D CA 1.055 55.071 54.000 0.028 0.000 0.841 94 D CB 0.006 40.816 40.800 0.016 0.000 0.953 94 D HN 0.261 nan 8.370 nan 0.000 0.478 95 I N 0.496 121.088 120.570 0.037 0.000 2.406 95 I HA -0.133 4.038 4.170 0.002 0.000 0.249 95 I C 2.311 178.457 176.117 0.048 0.000 1.122 95 I CA 0.478 61.799 61.300 0.035 0.000 1.431 95 I CB -0.723 37.295 38.000 0.030 0.000 1.087 95 I HN 0.040 nan 8.210 nan 0.000 0.424 96 L N 0.088 121.361 121.223 0.082 0.000 2.109 96 L HA 0.020 4.361 4.340 0.002 0.000 0.207 96 L C 0.587 177.488 176.870 0.052 0.000 1.086 96 L CA 1.555 56.455 54.840 0.100 0.000 0.760 96 L CB -0.233 41.942 42.059 0.193 0.000 0.910 96 L HN 0.065 nan 8.230 nan 0.000 0.437 97 T N 0.802 115.411 114.554 0.093 0.000 2.886 97 T HA 0.348 4.699 4.350 0.002 0.000 0.292 97 T C -0.641 174.077 174.700 0.029 0.000 1.012 97 T CA -0.578 61.535 62.100 0.022 0.000 0.982 97 T CB 2.203 71.111 68.868 0.066 0.000 1.018 97 T HN 0.091 nan 8.240 nan 0.000 0.451 98 R N 2.504 122.992 120.500 -0.020 0.000 2.441 98 R HA 0.279 4.620 4.340 0.002 0.000 0.284 98 R C -0.104 176.198 176.300 0.003 0.000 1.070 98 R CA 0.038 56.136 56.100 -0.003 0.000 1.047 98 R CB 0.280 30.567 30.300 -0.022 0.000 1.016 98 R HN 0.817 nan 8.270 nan 0.000 0.477 99 D N 2.019 122.435 120.400 0.026 0.000 3.245 99 D HA -0.341 4.300 4.640 0.002 0.000 0.196 99 D C -0.264 176.058 176.300 0.036 0.000 1.370 99 D CA 1.503 55.519 54.000 0.026 0.000 1.087 99 D CB -0.448 40.356 40.800 0.008 0.000 0.612 99 D HN 0.933 nan 8.370 nan 0.000 0.704 100 N N 0.563 119.275 118.700 0.020 0.000 2.747 100 N HA -0.209 4.532 4.740 0.002 0.000 0.249 100 N C 0.450 175.996 175.510 0.060 0.000 1.107 100 N CA 0.927 53.999 53.050 0.037 0.000 0.707 100 N CB -1.391 37.126 38.487 0.049 0.000 1.054 100 N HN 0.348 nan 8.380 nan 0.000 0.555 101 N N 1.063 119.780 118.700 0.030 0.000 2.094 101 N HA -0.207 4.534 4.740 0.002 0.000 0.191 101 N C 1.815 177.317 175.510 -0.013 0.000 1.023 101 N CA 1.667 54.724 53.050 0.012 0.000 0.857 101 N CB -0.172 38.319 38.487 0.006 0.000 1.013 101 N HN 0.580 nan 8.380 nan 0.000 0.426 102 Q N -0.020 119.779 119.800 -0.002 0.000 2.119 102 Q HA 0.006 4.347 4.340 0.002 0.000 0.201 102 Q C 1.878 177.863 176.000 -0.025 0.000 0.972 102 Q CA 1.381 57.176 55.803 -0.012 0.000 0.847 102 Q CB -0.083 28.665 28.738 0.018 0.000 0.903 102 Q HN 0.426 nan 8.270 nan 0.000 0.433 103 A N 1.013 123.854 122.820 0.035 0.000 1.898 103 A HA -0.183 4.138 4.320 0.002 0.000 0.216 103 A C 1.935 179.578 177.584 0.099 0.000 1.181 103 A CA 1.583 53.682 52.037 0.103 0.000 0.620 103 A CB -0.324 18.781 19.000 0.176 0.000 0.819 103 A HN 0.323 nan 8.150 nan 0.000 0.442 104 K N -0.190 120.252 120.400 0.069 0.000 2.057 104 K HA -0.042 4.279 4.320 0.002 0.000 0.207 104 K C 2.307 178.757 176.600 -0.250 0.000 1.049 104 K CA 1.105 57.321 56.287 -0.119 0.000 0.931 104 K CB -0.342 32.096 32.500 -0.104 0.000 0.714 104 K HN 0.429 nan 8.250 nan 0.000 0.440 105 A N 1.063 123.699 122.820 -0.308 0.000 1.908 105 A HA -0.179 4.142 4.320 0.002 0.000 0.218 105 A C 2.233 179.136 177.584 -1.134 0.000 1.181 105 A CA 2.135 53.764 52.037 -0.681 0.000 0.627 105 A CB -1.070 17.585 19.000 -0.576 0.000 0.818 105 A HN 0.266 nan 8.150 nan 0.000 0.445 106 T N -0.296 113.890 114.554 -0.613 0.000 2.720 106 T HA -0.134 4.217 4.350 0.002 0.000 0.268 106 T C 1.868 176.453 174.700 -0.192 0.000 1.037 106 T CA 1.625 63.525 62.100 -0.334 0.000 1.144 106 T CB -0.456 68.378 68.868 -0.057 0.000 0.864 106 T HN 0.170 nan 8.240 nan 0.000 0.444 107 V N 2.127 121.940 119.914 -0.167 0.000 2.295 107 V HA -0.180 3.941 4.120 0.002 0.000 0.246 107 V C 2.544 178.582 176.094 -0.093 0.000 1.049 107 V CA 1.864 64.103 62.300 -0.101 0.000 1.024 107 V CB -0.580 31.151 31.823 -0.154 0.000 0.648 107 V HN 0.576 nan 8.190 nan 0.000 0.447 108 D N -0.090 120.210 120.400 -0.166 0.000 2.123 108 D HA -0.217 4.424 4.640 0.002 0.000 0.196 108 D C 2.070 178.507 176.300 0.228 0.000 0.992 108 D CA 1.585 55.578 54.000 -0.011 0.000 0.833 108 D CB -0.072 40.681 40.800 -0.079 0.000 0.954 108 D HN 0.372 nan 8.370 nan 0.000 0.455 109 F N 1.572 121.563 119.950 0.069 0.000 2.102 109 F HA -0.035 4.493 4.527 0.001 0.000 0.298 109 F C 2.762 178.591 175.800 0.049 0.000 1.105 109 F CA 0.801 58.829 58.000 0.045 0.000 1.239 109 F CB -1.438 37.573 39.000 0.019 0.000 0.991 109 F HN 0.010 nan 8.300 nan 0.000 0.474 110 A N -0.140 122.807 122.820 0.212 0.000 2.015 110 A HA -0.052 4.269 4.320 0.002 0.000 0.219 110 A C 2.332 179.939 177.584 0.039 0.000 1.163 110 A CA 0.972 53.066 52.037 0.094 0.000 0.646 110 A CB -0.979 18.051 19.000 0.050 0.000 0.806 110 A HN 0.376 nan 8.150 nan 0.000 0.448 111 L N -1.705 119.541 121.223 0.038 0.000 2.027 111 L HA -0.166 4.175 4.340 0.002 0.000 0.206 111 L C 2.544 179.354 176.870 -0.100 0.000 1.074 111 L CA 1.534 56.341 54.840 -0.055 0.000 0.745 111 L CB -0.609 41.395 42.059 -0.093 0.000 0.898 111 L HN 0.449 nan 8.230 nan 0.000 0.433 112 H N -1.123 117.921 119.070 -0.044 0.000 2.387 112 H HA -0.205 4.352 4.556 0.002 0.000 0.299 112 H C 1.885 177.135 175.328 -0.129 0.000 1.090 112 H CA 1.811 57.812 56.048 -0.080 0.000 1.332 112 H CB -0.078 29.663 29.762 -0.035 0.000 1.386 112 H HN 0.319 nan 8.280 nan 0.000 0.516 113 D N -0.100 120.316 120.400 0.028 0.000 2.097 113 D HA -0.141 4.500 4.640 0.002 0.000 0.195 113 D C 2.100 178.343 176.300 -0.095 0.000 0.989 113 D CA 0.630 54.602 54.000 -0.048 0.000 0.827 113 D CB -0.155 40.635 40.800 -0.016 0.000 0.966 113 D HN 0.194 nan 8.370 nan 0.000 0.456 114 L N -0.025 121.139 121.223 -0.099 0.000 2.083 114 L HA -0.066 4.275 4.340 0.002 0.000 0.209 114 L C 2.229 178.967 176.870 -0.220 0.000 1.083 114 L CA 1.299 56.060 54.840 -0.133 0.000 0.752 114 L CB -0.543 41.448 42.059 -0.113 0.000 0.899 114 L HN 0.049 nan 8.230 nan 0.000 0.433 115 V N -0.200 119.534 119.914 -0.299 0.000 2.358 115 V HA -0.156 3.965 4.120 0.002 0.000 0.246 115 V C 2.601 178.342 176.094 -0.587 0.000 1.047 115 V CA 1.647 63.612 62.300 -0.560 0.000 1.035 115 V CB -1.488 29.994 31.823 -0.568 0.000 0.658 115 V HN 0.601 nan 8.190 nan 0.000 0.452 116 G N -0.251 108.360 108.800 -0.315 0.000 2.418 116 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 116 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 116 G C 1.673 176.494 174.900 -0.133 0.000 1.158 116 G CA 0.859 45.843 45.100 -0.193 0.000 0.771 116 G HN 0.468 nan 8.290 nan 0.000 0.545 117 K N -0.237 120.083 120.400 -0.134 0.000 2.057 117 K HA -0.044 4.277 4.320 0.002 0.000 0.207 117 K C 2.597 179.163 176.600 -0.056 0.000 1.049 117 K CA 1.049 57.289 56.287 -0.078 0.000 0.931 117 K CB -0.097 32.360 32.500 -0.072 0.000 0.714 117 K HN 0.073 nan 8.250 nan 0.000 0.440 118 R N 0.605 121.034 120.500 -0.119 0.000 2.081 118 R HA -0.097 4.245 4.340 0.002 0.000 0.235 118 R C 1.674 178.069 176.300 0.158 0.000 1.131 118 R CA 1.573 57.644 56.100 -0.049 0.000 0.960 118 R CB -0.345 29.854 30.300 -0.169 0.000 0.856 118 R HN 0.097 nan 8.270 nan 0.000 0.436 119 F N -0.691 119.239 119.950 -0.033 0.000 2.710 119 F HA 0.349 4.877 4.527 0.002 0.000 0.298 119 F C 1.544 177.326 175.800 -0.030 0.000 1.137 119 F CA 0.547 58.529 58.000 -0.030 0.000 1.444 119 F CB -0.570 38.410 39.000 -0.033 0.000 1.111 119 F HN 0.326 nan 8.300 nan 0.000 0.580 120 G N 1.009 109.889 108.800 0.134 0.000 2.182 120 G HA2 -0.105 3.856 3.960 0.002 0.000 0.248 120 G HA3 -0.105 3.856 3.960 0.002 0.000 0.248 120 G C -0.097 174.826 174.900 0.038 0.000 1.042 120 G CA 0.254 45.391 45.100 0.062 0.000 0.775 120 G HN 0.601 nan 8.290 nan 0.000 0.501 121 V N -3.932 115.998 119.914 0.027 0.000 2.962 121 V HA 0.950 5.071 4.120 0.002 0.000 0.313 121 V C -2.575 173.436 176.094 -0.139 0.000 1.099 121 V CA -2.974 59.307 62.300 -0.031 0.000 0.971 121 V CB 2.408 34.243 31.823 0.019 0.000 1.028 121 V HN 0.025 nan 8.190 nan 0.000 0.430 122 P HA 0.294 nan 4.420 nan 0.000 0.272 122 P C 1.014 177.998 177.300 -0.527 0.000 1.223 122 P CA -0.117 62.704 63.100 -0.466 0.000 0.784 122 P CB 1.055 32.243 31.700 -0.853 0.000 0.923 123 V N 1.689 121.206 119.914 -0.661 0.000 2.392 123 V HA -0.280 3.841 4.120 0.002 0.000 0.249 123 V C 1.970 177.955 176.094 -0.182 0.000 1.059 123 V CA 2.092 64.103 62.300 -0.481 0.000 1.051 123 V CB -1.725 29.677 31.823 -0.703 0.000 0.658 123 V HN 0.626 nan 8.190 nan 0.000 0.455 124 Y N 0.357 120.719 120.300 0.103 0.000 2.384 124 Y HA -0.170 4.381 4.550 0.002 0.000 0.289 124 Y C 2.254 178.216 175.900 0.105 0.000 1.152 124 Y CA 0.906 59.108 58.100 0.171 0.000 1.258 124 Y CB -1.084 37.514 38.460 0.229 0.000 0.979 124 Y HN 0.207 nan 8.280 nan 0.000 0.549 125 Q N 0.810 120.682 119.800 0.121 0.000 2.230 125 Q HA 0.019 4.360 4.340 0.002 0.000 0.202 125 Q C 2.184 178.263 176.000 0.131 0.000 0.963 125 Q CA 1.113 57.011 55.803 0.159 0.000 0.866 125 Q CB -0.198 28.566 28.738 0.044 0.000 0.931 125 Q HN 0.631 nan 8.270 nan 0.000 0.452 126 L N -0.283 121.003 121.223 0.105 0.000 2.418 126 L HA 0.013 4.354 4.340 0.002 0.000 0.218 126 L C 1.543 178.508 176.870 0.159 0.000 1.125 126 L CA 0.351 55.274 54.840 0.139 0.000 0.835 126 L CB -0.041 42.108 42.059 0.149 0.000 0.953 126 L HN 0.093 nan 8.230 nan 0.000 0.454 127 L N -0.395 120.923 121.223 0.159 0.000 2.741 127 L HA 0.328 4.669 4.340 0.002 0.000 0.237 127 L C 1.100 178.055 176.870 0.142 0.000 1.178 127 L CA 0.345 55.275 54.840 0.150 0.000 0.973 127 L CB 0.124 42.264 42.059 0.135 0.000 1.255 127 L HN 0.363 nan 8.230 nan 0.000 0.498 128 G N -0.837 108.047 108.800 0.140 0.000 2.192 128 G HA2 0.014 3.975 3.960 0.002 0.000 0.193 128 G HA3 0.014 3.975 3.960 0.002 0.000 0.193 128 G C 0.512 175.484 174.900 0.120 0.000 0.999 128 G CA -0.279 44.892 45.100 0.118 0.000 0.659 128 G HN 0.785 nan 8.290 nan 0.000 0.503 129 G N -0.649 108.254 108.800 0.172 0.000 2.699 129 G HA2 0.163 4.124 3.960 0.002 0.000 0.686 129 G HA3 0.163 4.124 3.960 0.002 0.000 0.686 129 G C -0.257 174.704 174.900 0.103 0.000 1.301 129 G CA 0.258 45.466 45.100 0.180 0.000 0.816 129 G HN 1.063 nan 8.290 nan 0.000 0.595 130 K N 0.824 121.212 120.400 -0.020 0.000 2.228 130 K HA 0.341 4.662 4.320 0.002 0.000 0.284 130 K C 1.644 178.157 176.600 -0.144 0.000 1.088 130 K CA 0.505 56.627 56.287 -0.274 0.000 0.941 130 K CB -0.293 31.864 32.500 -0.572 0.000 1.158 130 K HN 0.498 nan 8.250 nan 0.000 0.438 131 T N 3.938 118.433 114.554 -0.097 0.000 2.812 131 T HA -0.035 4.316 4.350 0.002 0.000 0.264 131 T C 0.876 175.514 174.700 -0.102 0.000 1.042 131 T CA 0.981 63.038 62.100 -0.072 0.000 1.140 131 T CB -0.164 68.678 68.868 -0.043 0.000 0.870 131 T HN 0.699 nan 8.240 nan 0.000 0.445 132 I N -1.652 118.838 120.570 -0.134 0.000 2.730 132 I HA 0.530 4.701 4.170 0.002 0.000 0.298 132 I C 0.353 176.361 176.117 -0.182 0.000 1.089 132 I CA -0.978 60.235 61.300 -0.144 0.000 1.041 132 I CB 2.405 40.321 38.000 -0.140 0.000 1.235 132 I HN -0.186 nan 8.210 nan 0.000 0.423 133 E N 2.774 122.871 120.200 -0.172 0.000 2.230 133 E HA 0.018 4.369 4.350 0.002 0.000 0.192 133 E C -0.002 176.470 176.600 -0.214 0.000 0.987 133 E CA 0.616 56.916 56.400 -0.167 0.000 0.841 133 E CB 0.236 29.874 29.700 -0.104 0.000 0.783 133 E HN 0.625 nan 8.360 nan 0.000 0.481 134 R N 0.186 120.499 120.500 -0.312 0.000 2.740 134 R HA 0.556 4.897 4.340 0.002 0.000 0.273 134 R C -1.226 174.903 176.300 -0.284 0.000 0.998 134 R CA -0.739 55.044 56.100 -0.528 0.000 0.900 134 R CB 1.030 30.703 30.300 -1.045 0.000 1.223 134 R HN -0.156 nan 8.270 nan 0.000 0.466 135 I N 2.496 122.932 120.570 -0.224 0.000 2.355 135 I HA 0.354 4.525 4.170 0.002 0.000 0.288 135 I C -2.136 173.965 176.117 -0.027 0.000 0.999 135 I CA -2.661 58.584 61.300 -0.092 0.000 1.163 135 I CB 2.107 40.043 38.000 -0.107 0.000 1.316 135 I HN 0.408 nan 8.210 nan 0.000 0.454 136 P HA 0.220 nan 4.420 nan 0.000 0.271 136 P C -0.954 176.171 177.300 -0.291 0.000 1.220 136 P CA 0.056 62.807 63.100 -0.581 0.000 0.768 136 P CB 1.116 32.258 31.700 -0.930 0.000 0.848 137 L N 2.217 123.348 121.223 -0.154 0.000 2.319 137 L HA 0.807 5.148 4.340 0.002 0.000 0.267 137 L C 0.996 177.834 176.870 -0.054 0.000 1.011 137 L CA -0.714 54.131 54.840 0.009 0.000 0.818 137 L CB 2.158 44.317 42.059 0.166 0.000 1.316 137 L HN 0.425 nan 8.230 nan 0.000 0.432 138 G N 0.614 109.076 108.800 -0.563 0.000 2.685 138 G HA2 0.767 4.729 3.960 0.002 0.000 0.298 138 G HA3 0.767 4.729 3.960 0.002 0.000 0.298 138 G C -1.972 172.472 174.900 -0.760 0.000 1.277 138 G CA -0.419 43.724 45.100 -1.595 0.000 0.986 138 G HN 0.283 nan 8.290 nan 0.000 0.487 139 L N -0.304 120.566 121.223 -0.589 0.000 2.434 139 L HA 0.576 4.917 4.340 0.002 0.000 0.260 139 L C -0.377 176.399 176.870 -0.157 0.000 0.983 139 L CA -0.631 54.005 54.840 -0.340 0.000 0.820 139 L CB 2.498 44.155 42.059 -0.670 0.000 1.361 139 L HN 0.378 nan 8.230 nan 0.000 0.410 140 V N 4.239 124.126 119.914 -0.044 0.000 2.546 140 V HA 0.408 4.529 4.120 0.002 0.000 0.284 140 V C 0.233 176.260 176.094 -0.112 0.000 1.050 140 V CA -0.566 61.680 62.300 -0.090 0.000 0.981 140 V CB 1.217 32.974 31.823 -0.111 0.000 0.990 140 V HN 0.517 nan 8.190 nan 0.000 0.474 141 L N 3.235 124.377 121.223 -0.136 0.000 2.399 141 L HA 0.655 4.996 4.340 0.002 0.000 0.265 141 L C 1.010 177.809 176.870 -0.118 0.000 1.089 141 L CA -0.367 54.399 54.840 -0.122 0.000 0.802 141 L CB 0.918 42.906 42.059 -0.118 0.000 1.180 141 L HN 0.764 nan 8.230 nan 0.000 0.454 142 G N 0.246 108.987 108.800 -0.098 0.000 2.507 142 G HA2 0.507 4.468 3.960 0.002 0.000 0.271 142 G HA3 0.507 4.468 3.960 0.002 0.000 0.271 142 G C -0.158 174.695 174.900 -0.079 0.000 1.189 142 G CA -0.294 44.752 45.100 -0.091 0.000 0.859 142 G HN 0.790 nan 8.290 nan 0.000 0.542 143 A N -0.438 122.339 122.820 -0.072 0.000 2.406 143 A HA 0.790 5.111 4.320 0.002 0.000 0.243 143 A C 0.908 178.461 177.584 -0.052 0.000 1.082 143 A CA 0.732 52.732 52.037 -0.062 0.000 0.786 143 A CB 0.300 19.267 19.000 -0.056 0.000 1.029 143 A HN 2.304 nan 8.150 nan 0.000 0.495 144 G N -0.232 108.540 108.800 -0.047 0.000 2.337 144 G HA2 0.408 4.369 3.960 0.002 0.000 0.298 144 G HA3 0.408 4.369 3.960 0.002 0.000 0.298 144 G C -1.253 173.623 174.900 -0.039 0.000 1.335 144 G CA -0.906 44.170 45.100 -0.040 0.000 0.875 144 G HN 0.683 nan 8.290 nan 0.000 0.579 145 E N 1.080 121.259 120.200 -0.034 0.000 2.437 145 E HA 0.129 4.480 4.350 0.002 0.000 0.263 145 E C -1.085 175.491 176.600 -0.038 0.000 1.030 145 E CA -1.034 55.347 56.400 -0.032 0.000 0.934 145 E CB 1.216 30.900 29.700 -0.027 0.000 0.943 145 E HN 0.221 nan 8.360 nan 0.000 0.444 146 P HA -0.215 nan 4.420 nan 0.000 0.217 146 P C 0.720 177.992 177.300 -0.046 0.000 1.151 146 P CA 1.566 64.636 63.100 -0.050 0.000 0.849 146 P CB 0.327 31.996 31.700 -0.052 0.000 0.787 147 E N -0.246 119.932 120.200 -0.037 0.000 2.106 147 E HA -0.088 4.263 4.350 0.002 0.000 0.192 147 E C 2.256 178.836 176.600 -0.033 0.000 0.984 147 E CA 1.101 57.482 56.400 -0.032 0.000 0.806 147 E CB -0.412 29.273 29.700 -0.025 0.000 0.750 147 E HN 0.227 nan 8.360 nan 0.000 0.458 148 A N 1.038 123.837 122.820 -0.034 0.000 1.897 148 A HA -0.103 4.218 4.320 0.002 0.000 0.215 148 A C 2.507 180.066 177.584 -0.043 0.000 1.181 148 A CA 0.883 52.899 52.037 -0.035 0.000 0.620 148 A CB -0.585 18.395 19.000 -0.033 0.000 0.821 148 A HN 0.099 nan 8.150 nan 0.000 0.443 149 V N 0.094 119.978 119.914 -0.049 0.000 2.392 149 V HA -0.277 3.844 4.120 0.002 0.000 0.249 149 V C 2.990 179.048 176.094 -0.060 0.000 1.059 149 V CA 1.953 64.217 62.300 -0.060 0.000 1.051 149 V CB -1.237 30.546 31.823 -0.067 0.000 0.658 149 V HN 0.603 nan 8.190 nan 0.000 0.455 150 A N -0.351 122.437 122.820 -0.053 0.000 1.969 150 A HA -0.188 4.133 4.320 0.002 0.000 0.218 150 A C 2.176 179.736 177.584 -0.040 0.000 1.169 150 A CA 1.554 53.563 52.037 -0.047 0.000 0.635 150 A CB -0.355 18.620 19.000 -0.042 0.000 0.810 150 A HN 0.643 nan 8.150 nan 0.000 0.445 151 E N -0.526 119.652 120.200 -0.037 0.000 2.106 151 E HA -0.196 4.155 4.350 0.002 0.000 0.192 151 E C 1.961 178.538 176.600 -0.037 0.000 0.984 151 E CA 1.135 57.516 56.400 -0.031 0.000 0.806 151 E CB -0.140 29.544 29.700 -0.027 0.000 0.750 151 E HN 0.840 nan 8.360 nan 0.000 0.458 152 E N 0.961 121.132 120.200 -0.047 0.000 2.152 152 E HA -0.141 4.210 4.350 0.002 0.000 0.192 152 E C 2.018 178.576 176.600 -0.069 0.000 0.983 152 E CA 0.768 57.132 56.400 -0.059 0.000 0.818 152 E CB 0.010 29.668 29.700 -0.070 0.000 0.758 152 E HN 0.203 nan 8.360 nan 0.000 0.467 153 A N 1.137 123.919 122.820 -0.064 0.000 1.877 153 A HA -0.160 4.161 4.320 0.002 0.000 0.216 153 A C 2.173 179.732 177.584 -0.041 0.000 1.186 153 A CA 1.189 53.189 52.037 -0.062 0.000 0.620 153 A CB -0.692 18.276 19.000 -0.054 0.000 0.822 153 A HN 0.317 nan 8.150 nan 0.000 0.443 154 L N -0.827 120.378 121.223 -0.030 0.000 2.046 154 L HA -0.193 4.148 4.340 0.002 0.000 0.208 154 L C 3.100 179.963 176.870 -0.011 0.000 1.077 154 L CA 1.024 55.854 54.840 -0.016 0.000 0.747 154 L CB -0.544 41.507 42.059 -0.014 0.000 0.896 154 L HN 0.450 nan 8.230 nan 0.000 0.432 155 A N -0.364 122.445 122.820 -0.019 0.000 1.902 155 A HA -0.147 4.174 4.320 0.002 0.000 0.217 155 A C 2.343 179.931 177.584 0.006 0.000 1.181 155 A CA 1.736 53.767 52.037 -0.009 0.000 0.623 155 A CB -0.812 18.174 19.000 -0.022 0.000 0.818 155 A HN 0.181 nan 8.150 nan 0.000 0.443 156 V N 0.099 119.996 119.914 -0.028 0.000 2.343 156 V HA -0.260 3.861 4.120 0.002 0.000 0.247 156 V C 2.573 178.732 176.094 0.108 0.000 1.051 156 V CA 2.003 64.287 62.300 -0.027 0.000 1.036 156 V CB -0.729 30.982 31.823 -0.186 0.000 0.654 156 V HN 0.569 nan 8.190 nan 0.000 0.451 157 L N -0.804 120.442 121.223 0.038 0.000 2.093 157 L HA -0.155 4.186 4.340 0.002 0.000 0.208 157 L C 2.742 179.624 176.870 0.021 0.000 1.085 157 L CA 1.524 56.382 54.840 0.030 0.000 0.755 157 L CB -0.561 41.502 42.059 0.007 0.000 0.904 157 L HN 0.201 nan 8.230 nan 0.000 0.435 158 R N -0.179 120.335 120.500 0.024 0.000 2.120 158 R HA -0.202 4.139 4.340 0.002 0.000 0.234 158 R C 2.154 178.467 176.300 0.021 0.000 1.123 158 R CA 1.232 57.341 56.100 0.015 0.000 0.975 158 R CB -0.086 30.222 30.300 0.014 0.000 0.866 158 R HN 0.193 nan 8.270 nan 0.000 0.446 159 E N -0.768 119.473 120.200 0.068 0.000 2.274 159 E HA -0.089 4.262 4.350 0.002 0.000 0.194 159 E C 0.939 177.500 176.600 -0.064 0.000 0.996 159 E CA 1.309 57.751 56.400 0.070 0.000 0.840 159 E CB 0.222 30.067 29.700 0.241 0.000 0.772 159 E HN 0.431 nan 8.360 nan 0.000 0.491 160 G N -1.570 107.167 108.800 -0.105 0.000 2.227 160 G HA2 -0.199 3.762 3.960 0.002 0.000 0.168 160 G HA3 -0.199 3.762 3.960 0.002 0.000 0.168 160 G C 0.023 174.579 174.900 -0.574 0.000 1.006 160 G CA -0.205 44.714 45.100 -0.300 0.000 0.684 160 G HN 0.138 nan 8.290 nan 0.000 0.489 161 F N 1.745 121.495 119.950 -0.332 0.000 2.553 161 F HA 0.327 4.855 4.527 0.002 0.000 0.356 161 F C 1.949 177.457 175.800 -0.487 0.000 1.142 161 F CA 0.603 58.365 58.000 -0.396 0.000 1.322 161 F CB 0.489 39.325 39.000 -0.273 0.000 1.126 161 F HN 0.102 nan 8.300 nan 0.000 0.599 162 H N 2.217 121.229 119.070 -0.096 0.000 2.544 162 H HA 0.096 4.653 4.556 0.002 0.000 0.269 162 H C -0.227 175.201 175.328 0.166 0.000 0.970 162 H CA 0.744 56.784 56.048 -0.013 0.000 1.219 162 H CB 0.116 29.861 29.762 -0.028 0.000 1.421 162 H HN 0.483 nan 8.280 nan 0.000 0.555 163 F N -1.707 118.358 119.950 0.193 0.000 2.741 163 F HA 0.583 5.111 4.527 0.002 0.000 0.313 163 F C -1.791 174.036 175.800 0.044 0.000 1.153 163 F CA -1.514 56.573 58.000 0.146 0.000 0.931 163 F CB 1.111 40.262 39.000 0.251 0.000 1.335 163 F HN -0.361 nan 8.300 nan 0.000 0.460 164 V N 1.904 122.008 119.914 0.316 0.000 2.525 164 V HA 0.479 4.600 4.120 0.002 0.000 0.299 164 V C -0.816 175.178 176.094 -0.165 0.000 1.034 164 V CA -0.825 61.500 62.300 0.042 0.000 0.863 164 V CB 1.638 33.447 31.823 -0.022 0.000 0.999 164 V HN 0.877 nan 8.190 nan 0.000 0.423 165 K N 5.451 125.681 120.400 -0.283 0.000 2.221 165 K HA 0.796 5.117 4.320 0.002 0.000 0.258 165 K C -1.476 174.919 176.600 -0.342 0.000 0.944 165 K CA -0.609 55.294 56.287 -0.641 0.000 0.823 165 K CB 1.462 33.567 32.500 -0.658 0.000 1.113 165 K HN 0.622 nan 8.250 nan 0.000 0.431 166 L N 3.229 124.267 121.223 -0.310 0.000 2.333 166 L HA 0.515 4.856 4.340 0.002 0.000 0.269 166 L C -0.349 176.430 176.870 -0.151 0.000 1.010 166 L CA -1.133 53.596 54.840 -0.185 0.000 0.818 166 L CB 1.899 43.873 42.059 -0.142 0.000 1.306 166 L HN 0.526 nan 8.230 nan 0.000 0.430 167 K N 1.631 121.957 120.400 -0.123 0.000 2.211 167 K HA 0.601 4.922 4.320 0.002 0.000 0.275 167 K C -0.539 176.002 176.600 -0.099 0.000 1.024 167 K CA -0.483 55.737 56.287 -0.112 0.000 0.887 167 K CB 1.864 34.301 32.500 -0.105 0.000 1.084 167 K HN 0.677 nan 8.250 nan 0.000 0.463 168 A N 2.760 125.513 122.820 -0.112 0.000 2.736 168 A HA 0.331 4.652 4.320 0.002 0.000 0.335 168 A C 1.024 178.565 177.584 -0.071 0.000 1.446 168 A CA -0.535 51.462 52.037 -0.067 0.000 1.028 168 A CB 0.190 19.167 19.000 -0.038 0.000 1.154 168 A HN 0.948 nan 8.150 nan 0.000 0.507 169 G N 1.149 109.919 108.800 -0.050 0.000 2.408 169 G HA2 0.432 4.393 3.960 0.002 0.000 0.215 169 G HA3 0.432 4.393 3.960 0.002 0.000 0.215 169 G C 1.004 175.921 174.900 0.027 0.000 1.156 169 G CA 0.752 45.824 45.100 -0.046 0.000 0.793 169 G HN 2.054 nan 8.290 nan 0.000 0.535 170 G N -0.204 108.630 108.800 0.057 0.000 2.603 170 G HA2 0.133 4.094 3.960 0.002 0.000 0.686 170 G HA3 0.133 4.094 3.960 0.002 0.000 0.686 170 G C -2.294 172.627 174.900 0.036 0.000 1.286 170 G CA -0.348 44.804 45.100 0.086 0.000 0.871 170 G HN 0.428 nan 8.290 nan 0.000 0.568 171 P HA 0.309 nan 4.420 nan 0.000 0.282 171 P C 1.413 178.730 177.300 0.029 0.000 1.286 171 P CA -0.421 62.697 63.100 0.029 0.000 0.777 171 P CB 0.446 32.151 31.700 0.008 0.000 1.184 172 L N 0.245 121.468 121.223 0.001 0.000 2.051 172 L HA -0.217 4.124 4.340 0.002 0.000 0.214 172 L C 2.182 179.052 176.870 0.001 0.000 1.076 172 L CA 2.094 56.924 54.840 -0.016 0.000 0.758 172 L CB -1.028 40.994 42.059 -0.062 0.000 0.890 172 L HN 0.224 nan 8.230 nan 0.000 0.433 173 K N -0.222 120.177 120.400 -0.002 0.000 2.057 173 K HA -0.053 4.268 4.320 0.002 0.000 0.207 173 K C 2.105 178.706 176.600 0.000 0.000 1.049 173 K CA 1.412 57.699 56.287 0.001 0.000 0.931 173 K CB -0.761 31.738 32.500 -0.003 0.000 0.714 173 K HN 0.509 nan 8.250 nan 0.000 0.440 174 A N 2.048 124.869 122.820 0.002 0.000 1.898 174 A HA -0.179 4.142 4.320 0.002 0.000 0.216 174 A C 1.787 179.367 177.584 -0.005 0.000 1.181 174 A CA 1.793 53.828 52.037 -0.004 0.000 0.620 174 A CB -0.353 18.647 19.000 -0.001 0.000 0.819 174 A HN 0.189 nan 8.150 nan 0.000 0.442 175 D N 0.134 120.546 120.400 0.020 0.000 2.097 175 D HA -0.117 4.524 4.640 0.002 0.000 0.195 175 D C 1.888 178.184 176.300 -0.006 0.000 0.989 175 D CA 1.182 55.201 54.000 0.033 0.000 0.827 175 D CB -0.379 40.489 40.800 0.113 0.000 0.966 175 D HN 0.505 nan 8.370 nan 0.000 0.456 176 I N 1.205 121.778 120.570 0.005 0.000 2.163 176 I HA -0.285 3.886 4.170 0.002 0.000 0.243 176 I C 2.492 178.549 176.117 -0.100 0.000 1.085 176 I CA 1.135 62.428 61.300 -0.011 0.000 1.347 176 I CB -0.252 37.783 38.000 0.058 0.000 1.044 176 I HN -0.070 nan 8.210 nan 0.000 0.408 177 A N 0.496 123.281 122.820 -0.059 0.000 1.883 177 A HA -0.292 4.029 4.320 0.002 0.000 0.217 177 A C 2.414 179.933 177.584 -0.109 0.000 1.186 177 A CA 2.096 54.091 52.037 -0.070 0.000 0.624 177 A CB -0.706 18.271 19.000 -0.038 0.000 0.822 177 A HN 0.476 nan 8.150 nan 0.000 0.444 178 M N -0.370 119.171 119.600 -0.099 0.000 2.065 178 M HA -0.146 4.335 4.480 0.002 0.000 0.259 178 M C 1.980 178.184 176.300 -0.159 0.000 1.069 178 M CA 2.299 57.535 55.300 -0.105 0.000 1.110 178 M CB -0.259 32.293 32.600 -0.080 0.000 1.328 178 M HN 0.200 nan 8.290 nan 0.000 0.405 179 V N 0.961 120.745 119.914 -0.216 0.000 2.343 179 V HA -0.241 3.880 4.120 0.002 0.000 0.247 179 V C 2.733 178.514 176.094 -0.521 0.000 1.051 179 V CA 1.841 63.950 62.300 -0.319 0.000 1.036 179 V CB -1.553 30.074 31.823 -0.326 0.000 0.654 179 V HN 0.676 nan 8.190 nan 0.000 0.451 180 A N 0.364 122.777 122.820 -0.679 0.000 1.873 180 A HA -0.318 4.003 4.320 0.002 0.000 0.218 180 A C 2.218 179.662 177.584 -0.233 0.000 1.193 180 A CA 2.420 54.089 52.037 -0.613 0.000 0.629 180 A CB -0.607 18.219 19.000 -0.290 0.000 0.826 180 A HN 0.611 nan 8.150 nan 0.000 0.447 181 E N -0.065 120.039 120.200 -0.161 0.000 2.031 181 E HA -0.128 4.223 4.350 0.002 0.000 0.193 181 E C 1.793 178.345 176.600 -0.079 0.000 0.994 181 E CA 1.859 58.206 56.400 -0.088 0.000 0.800 181 E CB -0.589 29.068 29.700 -0.072 0.000 0.752 181 E HN 0.226 nan 8.360 nan 0.000 0.447 182 V N 0.876 120.731 119.914 -0.099 0.000 2.332 182 V HA -0.282 3.839 4.120 0.002 0.000 0.248 182 V C 2.636 178.698 176.094 -0.053 0.000 1.055 182 V CA 2.248 64.503 62.300 -0.075 0.000 1.038 182 V CB -0.728 31.042 31.823 -0.087 0.000 0.651 182 V HN 0.264 nan 8.190 nan 0.000 0.450 183 R N 0.531 120.991 120.500 -0.068 0.000 2.091 183 R HA -0.175 4.166 4.340 0.002 0.000 0.238 183 R C 2.472 178.784 176.300 0.020 0.000 1.136 183 R CA 1.885 57.981 56.100 -0.006 0.000 0.959 183 R CB -0.539 29.779 30.300 0.030 0.000 0.856 183 R HN 0.447 nan 8.270 nan 0.000 0.437 184 R N -0.261 120.246 120.500 0.011 0.000 2.096 184 R HA -0.102 4.239 4.340 0.002 0.000 0.235 184 R C 1.897 178.204 176.300 0.012 0.000 1.127 184 R CA 1.562 57.676 56.100 0.024 0.000 0.968 184 R CB -0.312 30.000 30.300 0.019 0.000 0.861 184 R HN 0.357 nan 8.270 nan 0.000 0.440 185 A N 0.566 123.385 122.820 -0.002 0.000 1.854 185 A HA -0.098 4.223 4.320 0.002 0.000 0.214 185 A C 2.153 179.738 177.584 0.002 0.000 1.192 185 A CA 1.553 53.587 52.037 -0.004 0.000 0.611 185 A CB -0.613 18.378 19.000 -0.015 0.000 0.832 185 A HN 0.323 nan 8.150 nan 0.000 0.442 186 V N -3.134 116.782 119.914 0.003 0.000 3.306 186 V HA 0.469 4.590 4.120 0.002 0.000 0.264 186 V C 1.187 177.295 176.094 0.022 0.000 1.149 186 V CA 0.469 62.775 62.300 0.011 0.000 1.143 186 V CB -1.577 30.253 31.823 0.011 0.000 0.767 186 V HN 1.821 nan 8.190 nan 0.000 0.476 187 G N 0.672 109.489 108.800 0.027 0.000 2.756 187 G HA2 -0.191 3.770 3.960 0.002 0.000 0.678 187 G HA3 -0.191 3.770 3.960 0.002 0.000 0.678 187 G C -0.247 174.680 174.900 0.045 0.000 1.349 187 G CA 0.029 45.150 45.100 0.034 0.000 0.847 187 G HN 0.322 nan 8.290 nan 0.000 0.548 188 D N -0.026 120.402 120.400 0.046 0.000 2.317 188 D HA 0.014 4.655 4.640 0.002 0.000 0.211 188 D C 1.505 177.836 176.300 0.052 0.000 0.966 188 D CA 1.231 55.262 54.000 0.052 0.000 0.876 188 D CB 0.042 40.869 40.800 0.046 0.000 0.927 188 D HN 0.464 nan 8.370 nan 0.000 0.519 189 D N 0.266 120.694 120.400 0.047 0.000 2.349 189 D HA 0.004 4.645 4.640 0.002 0.000 0.215 189 D C 0.629 176.966 176.300 0.062 0.000 1.016 189 D CA 0.089 54.120 54.000 0.050 0.000 0.870 189 D CB 0.680 41.505 40.800 0.042 0.000 0.917 189 D HN 0.031 nan 8.370 nan 0.000 0.524 190 V N 1.869 121.822 119.914 0.064 0.000 2.583 190 V HA 0.005 4.126 4.120 0.002 0.000 0.287 190 V C 0.375 176.532 176.094 0.105 0.000 1.051 190 V CA -0.760 61.588 62.300 0.080 0.000 1.010 190 V CB 1.583 33.444 31.823 0.064 0.000 0.988 190 V HN -0.023 nan 8.190 nan 0.000 0.478 191 D N 4.578 125.066 120.400 0.148 0.000 2.348 191 D HA 0.211 4.852 4.640 0.002 0.000 0.259 191 D C -0.742 175.692 176.300 0.223 0.000 1.296 191 D CA 0.015 54.128 54.000 0.189 0.000 0.931 191 D CB 0.611 41.562 40.800 0.252 0.000 1.067 191 D HN 0.317 nan 8.370 nan 0.000 0.503 192 L N 5.976 127.306 121.223 0.178 0.000 2.385 192 L HA 0.676 5.017 4.340 0.002 0.000 0.273 192 L C -1.392 175.593 176.870 0.192 0.000 0.990 192 L CA -0.694 54.222 54.840 0.126 0.000 0.821 192 L CB 1.225 43.321 42.059 0.061 0.000 1.279 192 L HN 0.301 nan 8.230 nan 0.000 0.412 193 F N 4.022 123.946 119.950 -0.043 0.000 2.715 193 F HA 0.827 5.356 4.527 0.002 0.000 0.318 193 F C -1.143 174.616 175.800 -0.068 0.000 1.141 193 F CA -1.242 56.706 58.000 -0.086 0.000 0.950 193 F CB 1.085 39.969 39.000 -0.192 0.000 1.374 193 F HN 0.486 nan 8.300 nan 0.000 0.477 194 I N -0.540 120.111 120.570 0.135 0.000 2.892 194 I HA 0.698 4.869 4.170 0.002 0.000 0.306 194 I C -1.766 174.383 176.117 0.054 0.000 1.078 194 I CA -0.711 60.589 61.300 0.001 0.000 1.032 194 I CB 2.153 40.154 38.000 0.001 0.000 1.229 194 I HN 0.608 nan 8.210 nan 0.000 0.435 195 D N 4.049 124.425 120.400 -0.041 0.000 2.408 195 D HA 0.416 5.057 4.640 0.002 0.000 0.243 195 D C 0.297 176.495 176.300 -0.170 0.000 1.075 195 D CA -0.519 53.455 54.000 -0.043 0.000 0.832 195 D CB 1.922 42.721 40.800 -0.003 0.000 1.162 195 D HN 0.521 nan 8.370 nan 0.000 0.515 196 I N 1.965 122.371 120.570 -0.274 0.000 3.854 196 I HA 0.043 4.214 4.170 0.002 0.000 0.312 196 I C 0.649 176.544 176.117 -0.370 0.000 1.273 196 I CA 0.062 61.056 61.300 -0.510 0.000 1.298 196 I CB -0.907 36.513 38.000 -0.968 0.000 1.071 196 I HN 0.510 nan 8.210 nan 0.000 0.428 197 N N 1.763 120.359 118.700 -0.173 0.000 2.725 197 N HA -0.198 4.543 4.740 0.002 0.000 0.249 197 N C 1.166 176.623 175.510 -0.087 0.000 1.103 197 N CA 1.024 54.048 53.050 -0.044 0.000 0.707 197 N CB -1.489 36.910 38.487 -0.148 0.000 1.043 197 N HN 0.620 nan 8.380 nan 0.000 0.553 198 G N -1.165 107.548 108.800 -0.145 0.000 2.225 198 G HA2 -0.257 3.704 3.960 0.002 0.000 0.267 198 G HA3 -0.257 3.704 3.960 0.002 0.000 0.267 198 G C 0.946 175.761 174.900 -0.141 0.000 1.024 198 G CA 0.945 45.966 45.100 -0.131 0.000 0.784 198 G HN 1.005 nan 8.290 nan 0.000 0.507 199 A N -1.302 121.370 122.820 -0.247 0.000 2.238 199 A HA 0.434 4.755 4.320 0.002 0.000 0.208 199 A C 0.870 178.490 177.584 0.059 0.000 1.177 199 A CA 0.490 52.437 52.037 -0.150 0.000 0.804 199 A CB -0.051 18.815 19.000 -0.223 0.000 0.823 199 A HN 0.503 nan 8.150 nan 0.000 0.482 200 W N 0.706 121.978 121.300 -0.046 0.000 2.449 200 W HA 0.479 5.140 4.660 0.001 0.000 0.331 200 W C 0.594 177.097 176.519 -0.026 0.000 1.119 200 W CA -0.822 56.499 57.345 -0.039 0.000 1.240 200 W CB 0.516 29.945 29.460 -0.051 0.000 1.251 200 W HN 0.175 nan 8.180 nan 0.000 0.576 201 T N -1.038 113.650 114.554 0.222 0.000 2.874 201 T HA 0.088 4.439 4.350 0.002 0.000 0.281 201 T C 0.815 175.599 174.700 0.141 0.000 0.994 201 T CA -0.249 61.943 62.100 0.154 0.000 1.015 201 T CB 0.997 69.935 68.868 0.116 0.000 1.028 201 T HN 0.386 nan 8.240 nan 0.000 0.523 202 Y N 1.864 122.191 120.300 0.044 0.000 2.114 202 Y HA -0.260 4.291 4.550 0.002 0.000 0.282 202 Y C 2.345 178.240 175.900 -0.007 0.000 1.165 202 Y CA 2.771 60.887 58.100 0.027 0.000 1.148 202 Y CB -0.538 37.935 38.460 0.022 0.000 0.972 202 Y HN 0.868 nan 8.280 nan 0.000 0.504 203 D N -0.462 119.909 120.400 -0.047 0.000 2.123 203 D HA -0.248 4.393 4.640 0.002 0.000 0.196 203 D C 1.862 178.000 176.300 -0.271 0.000 0.992 203 D CA 1.777 55.684 54.000 -0.155 0.000 0.833 203 D CB -0.870 39.917 40.800 -0.021 0.000 0.954 203 D HN 0.541 nan 8.370 nan 0.000 0.455 204 Q N 0.511 120.154 119.800 -0.262 0.000 2.061 204 Q HA -0.112 4.229 4.340 0.002 0.000 0.204 204 Q C 2.484 178.049 176.000 -0.724 0.000 0.984 204 Q CA 1.871 57.389 55.803 -0.475 0.000 0.846 204 Q CB -0.253 28.189 28.738 -0.493 0.000 0.902 204 Q HN 0.450 nan 8.270 nan 0.000 0.421 205 A N 0.763 123.290 122.820 -0.488 0.000 1.865 205 A HA -0.213 4.108 4.320 0.002 0.000 0.217 205 A C 2.021 179.393 177.584 -0.352 0.000 1.191 205 A CA 1.335 53.188 52.037 -0.307 0.000 0.623 205 A CB -0.801 18.232 19.000 0.053 0.000 0.826 205 A HN 0.345 nan 8.150 nan 0.000 0.444 206 L N -0.110 120.854 121.223 -0.432 0.000 1.989 206 L HA -0.155 4.186 4.340 0.002 0.000 0.211 206 L C 2.602 179.320 176.870 -0.253 0.000 1.071 206 L CA 2.862 57.494 54.840 -0.346 0.000 0.749 206 L CB -1.260 40.543 42.059 -0.427 0.000 0.890 206 L HN 0.433 nan 8.230 nan 0.000 0.431 207 T N -1.367 113.017 114.554 -0.283 0.000 2.708 207 T HA -0.171 4.180 4.350 0.002 0.000 0.266 207 T C 1.712 176.272 174.700 -0.234 0.000 1.037 207 T CA 2.000 63.964 62.100 -0.228 0.000 1.146 207 T CB -0.510 68.223 68.868 -0.225 0.000 0.865 207 T HN 0.434 nan 8.240 nan 0.000 0.435 208 T N 2.165 116.494 114.554 -0.375 0.000 2.737 208 T HA 0.069 4.420 4.350 0.002 0.000 0.265 208 T C 2.033 176.652 174.700 -0.136 0.000 1.038 208 T CA 0.864 62.765 62.100 -0.331 0.000 1.144 208 T CB -0.415 68.027 68.868 -0.709 0.000 0.866 208 T HN 0.308 nan 8.240 nan 0.000 0.434 209 I N 0.782 121.283 120.570 -0.114 0.000 2.208 209 I HA -0.195 3.976 4.170 0.002 0.000 0.245 209 I C 2.808 178.926 176.117 0.001 0.000 1.097 209 I CA 1.376 62.690 61.300 0.025 0.000 1.363 209 I CB -0.362 37.668 38.000 0.050 0.000 1.051 209 I HN 0.139 nan 8.210 nan 0.000 0.413 210 R N 0.690 121.161 120.500 -0.048 0.000 2.092 210 R HA -0.088 4.253 4.340 0.002 0.000 0.231 210 R C 2.381 178.659 176.300 -0.036 0.000 1.119 210 R CA 1.340 57.414 56.100 -0.042 0.000 0.970 210 R CB -0.381 29.883 30.300 -0.060 0.000 0.864 210 R HN 0.356 nan 8.270 nan 0.000 0.440 211 A N 0.687 123.486 122.820 -0.036 0.000 2.067 211 A HA -0.043 4.278 4.320 0.002 0.000 0.219 211 A C 1.872 179.484 177.584 0.047 0.000 1.158 211 A CA 0.957 52.987 52.037 -0.011 0.000 0.661 211 A CB -0.152 18.839 19.000 -0.015 0.000 0.801 211 A HN 0.188 nan 8.150 nan 0.000 0.452 212 L N -1.208 120.067 121.223 0.086 0.000 2.585 212 L HA 0.071 4.412 4.340 0.002 0.000 0.226 212 L C 1.863 178.799 176.870 0.110 0.000 1.113 212 L CA 0.118 55.088 54.840 0.216 0.000 0.876 212 L CB -0.241 41.958 42.059 0.233 0.000 1.072 212 L HN 0.396 nan 8.230 nan 0.000 0.468 213 E N 1.525 121.730 120.200 0.010 0.000 2.171 213 E HA -0.263 4.088 4.350 0.002 0.000 0.197 213 E C 1.853 178.401 176.600 -0.087 0.000 0.997 213 E CA 1.401 57.790 56.400 -0.018 0.000 0.810 213 E CB -0.049 29.636 29.700 -0.026 0.000 0.738 213 E HN 0.534 nan 8.360 nan 0.000 0.467 214 K N 0.168 120.425 120.400 -0.238 0.000 2.442 214 K HA -0.137 4.184 4.320 0.002 0.000 0.198 214 K C 0.884 177.254 176.600 -0.382 0.000 1.042 214 K CA 1.103 57.181 56.287 -0.348 0.000 0.958 214 K CB -0.078 32.132 32.500 -0.484 0.000 0.766 214 K HN 0.163 nan 8.250 nan 0.000 0.474 215 Y N 1.241 121.550 120.300 0.015 0.000 2.466 215 Y HA 0.167 4.718 4.550 0.002 0.000 0.272 215 Y C -0.322 175.592 175.900 0.023 0.000 1.169 215 Y CA -0.696 57.415 58.100 0.018 0.000 1.285 215 Y CB -0.365 38.107 38.460 0.020 0.000 1.078 215 Y HN 0.122 nan 8.280 nan 0.000 0.523 216 N N 0.340 119.104 118.700 0.107 0.000 2.705 216 N HA -0.211 4.530 4.740 0.002 0.000 0.255 216 N C -1.062 174.506 175.510 0.096 0.000 1.008 216 N CA 0.415 53.513 53.050 0.080 0.000 0.742 216 N CB -1.658 36.865 38.487 0.060 0.000 0.906 216 N HN 0.300 nan 8.380 nan 0.000 0.541 217 L N -0.057 121.233 121.223 0.113 0.000 2.456 217 L HA 0.053 4.394 4.340 0.002 0.000 0.272 217 L C 1.843 178.752 176.870 0.065 0.000 1.189 217 L CA 0.165 55.070 54.840 0.108 0.000 0.846 217 L CB 0.616 42.748 42.059 0.122 0.000 1.111 217 L HN 0.421 nan 8.230 nan 0.000 0.475 218 S N 1.683 117.416 115.700 0.055 0.000 2.447 218 S HA -0.069 4.402 4.470 0.002 0.000 0.233 218 S C 0.345 174.856 174.600 -0.149 0.000 1.006 218 S CA 0.697 58.875 58.200 -0.037 0.000 0.957 218 S CB -0.178 62.983 63.200 -0.064 0.000 0.773 218 S HN 0.790 nan 8.310 nan 0.000 0.507 219 K N -0.892 119.420 120.400 -0.146 0.000 2.772 219 K HA 0.464 4.785 4.320 0.002 0.000 0.292 219 K C -2.039 174.511 176.600 -0.082 0.000 1.049 219 K CA -1.044 55.106 56.287 -0.229 0.000 0.846 219 K CB 0.353 32.399 32.500 -0.757 0.000 1.514 219 K HN -0.012 nan 8.250 nan 0.000 0.373 220 I N 1.428 121.976 120.570 -0.037 0.000 2.382 220 I HA 0.257 4.428 4.170 0.002 0.000 0.286 220 I C -0.384 175.744 176.117 0.019 0.000 1.002 220 I CA -0.272 61.049 61.300 0.036 0.000 1.135 220 I CB 1.307 39.360 38.000 0.089 0.000 1.288 220 I HN 0.751 nan 8.210 nan 0.000 0.448 221 E N 5.678 125.897 120.200 0.031 0.000 2.194 221 E HA 0.111 4.462 4.350 0.002 0.000 0.284 221 E C -0.126 176.479 176.600 0.008 0.000 1.035 221 E CA -0.426 56.005 56.400 0.051 0.000 0.836 221 E CB 0.571 30.340 29.700 0.115 0.000 1.070 221 E HN 0.446 nan 8.360 nan 0.000 0.401 222 Q N 4.066 123.887 119.800 0.035 0.000 2.423 222 Q HA -0.168 4.173 4.340 0.002 0.000 0.368 222 Q C -2.032 173.909 176.000 -0.098 0.000 1.371 222 Q CA 0.658 56.459 55.803 -0.002 0.000 1.106 222 Q CB -0.161 28.599 28.738 0.036 0.000 1.263 222 Q HN 0.511 nan 8.270 nan 0.000 0.325 223 P HA -0.111 nan 4.420 nan 0.000 0.220 223 P C 0.132 177.400 177.300 -0.052 0.000 1.152 223 P CA 1.060 64.081 63.100 -0.132 0.000 0.812 223 P CB 0.336 32.114 31.700 0.131 0.000 0.792 224 L N -0.710 120.499 121.223 -0.024 0.000 2.331 224 L HA 0.500 4.841 4.340 0.002 0.000 0.268 224 L C -2.364 174.396 176.870 -0.183 0.000 1.015 224 L CA -3.064 51.738 54.840 -0.063 0.000 0.807 224 L CB 0.659 42.687 42.059 -0.053 0.000 1.293 224 L HN -0.350 nan 8.230 nan 0.000 0.451 225 P HA -0.060 nan 4.420 nan 0.000 0.267 225 P C 0.025 177.033 177.300 -0.487 0.000 1.201 225 P CA 0.178 63.003 63.100 -0.458 0.000 0.775 225 P CB 0.604 31.799 31.700 -0.842 0.000 0.854 226 A N 3.657 126.325 122.820 -0.254 0.000 1.948 226 A HA -0.177 4.144 4.320 0.002 0.000 0.220 226 A C 1.737 179.268 177.584 -0.088 0.000 1.177 226 A CA 1.781 53.758 52.037 -0.100 0.000 0.636 226 A CB -1.507 17.513 19.000 0.034 0.000 0.815 226 A HN 0.841 nan 8.150 nan 0.000 0.449 227 W N -0.867 120.455 121.300 0.038 0.000 2.770 227 W HA 0.156 4.817 4.660 0.002 0.000 0.256 227 W C -0.127 176.413 176.519 0.036 0.000 1.291 227 W CA 0.461 57.826 57.345 0.033 0.000 1.396 227 W CB -0.658 28.822 29.460 0.033 0.000 1.114 227 W HN 0.336 nan 8.180 nan 0.000 0.637 228 D N 2.484 122.531 120.400 -0.588 0.000 2.767 228 D HA 0.104 4.745 4.640 0.002 0.000 0.231 228 D C 1.516 177.741 176.300 -0.125 0.000 1.105 228 D CA 0.160 53.914 54.000 -0.409 0.000 1.024 228 D CB -0.383 39.960 40.800 -0.761 0.000 1.123 228 D HN 0.078 nan 8.370 nan 0.000 0.470 229 L N 0.267 121.488 121.223 -0.003 0.000 2.093 229 L HA -0.098 4.243 4.340 0.002 0.000 0.208 229 L C 1.705 178.581 176.870 0.011 0.000 1.085 229 L CA 0.743 55.585 54.840 0.004 0.000 0.755 229 L CB -0.119 41.955 42.059 0.024 0.000 0.904 229 L HN 0.181 nan 8.230 nan 0.000 0.435 230 D N 0.333 120.750 120.400 0.029 0.000 2.117 230 D HA -0.135 4.506 4.640 0.002 0.000 0.197 230 D C 2.107 178.404 176.300 -0.004 0.000 0.987 230 D CA 1.613 55.622 54.000 0.014 0.000 0.829 230 D CB -0.175 40.639 40.800 0.024 0.000 0.961 230 D HN 0.360 nan 8.370 nan 0.000 0.460 231 G N 0.932 109.729 108.800 -0.005 0.000 2.418 231 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 231 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 231 G C 1.630 176.593 174.900 0.104 0.000 1.158 231 G CA 0.421 45.535 45.100 0.024 0.000 0.771 231 G HN 0.104 nan 8.290 nan 0.000 0.545 232 M N 1.113 120.742 119.600 0.048 0.000 2.108 232 M HA -0.025 4.456 4.480 0.002 0.000 0.261 232 M C 3.024 179.361 176.300 0.062 0.000 1.066 232 M CA 1.482 56.815 55.300 0.054 0.000 1.107 232 M CB -1.061 31.545 32.600 0.010 0.000 1.356 232 M HN 0.337 nan 8.290 nan 0.000 0.406 233 A N -0.160 122.682 122.820 0.038 0.000 1.873 233 A HA -0.180 4.141 4.320 0.002 0.000 0.215 233 A C 2.334 179.951 177.584 0.054 0.000 1.186 233 A CA 1.711 53.766 52.037 0.031 0.000 0.616 233 A CB -0.766 18.241 19.000 0.012 0.000 0.823 233 A HN 0.457 nan 8.150 nan 0.000 0.442 234 R N -0.905 119.628 120.500 0.055 0.000 2.127 234 R HA -0.141 4.200 4.340 0.002 0.000 0.238 234 R C 1.970 178.399 176.300 0.215 0.000 1.134 234 R CA 1.589 57.730 56.100 0.069 0.000 0.975 234 R CB -0.346 29.906 30.300 -0.079 0.000 0.865 234 R HN 0.453 nan 8.270 nan 0.000 0.447 235 L N 1.068 122.460 121.223 0.282 0.000 2.072 235 L HA -0.083 4.258 4.340 0.002 0.000 0.205 235 L C 2.073 179.017 176.870 0.124 0.000 1.079 235 L CA 1.632 56.619 54.840 0.244 0.000 0.752 235 L CB -0.293 41.872 42.059 0.177 0.000 0.906 235 L HN 0.037 nan 8.230 nan 0.000 0.436 236 R N -0.677 119.880 120.500 0.095 0.000 2.200 236 R HA -0.085 4.256 4.340 0.002 0.000 0.234 236 R C 1.886 178.219 176.300 0.056 0.000 1.127 236 R CA 0.951 57.088 56.100 0.063 0.000 0.989 236 R CB -0.678 29.648 30.300 0.044 0.000 0.869 236 R HN 0.558 nan 8.270 nan 0.000 0.459 237 G N 0.161 109.002 108.800 0.068 0.000 2.880 237 G HA2 -0.081 3.880 3.960 0.002 0.000 0.209 237 G HA3 -0.081 3.880 3.960 0.002 0.000 0.209 237 G C 1.175 176.111 174.900 0.061 0.000 1.157 237 G CA 0.028 45.161 45.100 0.056 0.000 0.779 237 G HN 0.067 nan 8.290 nan 0.000 0.539 238 K N -0.069 120.376 120.400 0.074 0.000 2.412 238 K HA 0.237 4.558 4.320 0.002 0.000 0.202 238 K C 0.400 177.017 176.600 0.029 0.000 1.102 238 K CA 0.120 56.443 56.287 0.059 0.000 1.027 238 K CB 1.155 33.708 32.500 0.088 0.000 0.931 238 K HN 0.331 nan 8.250 nan 0.000 0.557 239 V N -3.144 116.789 119.914 0.031 0.000 2.914 239 V HA 0.768 4.889 4.120 0.002 0.000 0.314 239 V C 0.777 176.888 176.094 0.028 0.000 1.084 239 V CA -0.612 61.701 62.300 0.021 0.000 0.963 239 V CB 1.856 33.692 31.823 0.021 0.000 1.025 239 V HN -0.085 nan 8.190 nan 0.000 0.432 240 A N 1.577 124.411 122.820 0.023 0.000 1.943 240 A HA 0.219 4.540 4.320 0.002 0.000 0.213 240 A C 1.300 178.903 177.584 0.033 0.000 1.181 240 A CA 1.128 53.179 52.037 0.024 0.000 0.653 240 A CB -0.695 18.316 19.000 0.017 0.000 0.833 240 A HN 0.994 nan 8.150 nan 0.000 0.451 241 T N 3.260 117.836 114.554 0.037 0.000 2.908 241 T HA 0.305 4.656 4.350 0.002 0.000 0.301 241 T C -2.459 172.274 174.700 0.055 0.000 1.019 241 T CA -0.418 61.709 62.100 0.045 0.000 1.152 241 T CB 0.320 69.221 68.868 0.054 0.000 0.966 241 T HN 0.148 nan 8.240 nan 0.000 0.540 242 P HA 0.140 nan 4.420 nan 0.000 0.266 242 P C -0.556 176.826 177.300 0.137 0.000 1.195 242 P CA -0.201 62.963 63.100 0.108 0.000 0.768 242 P CB 0.333 32.120 31.700 0.145 0.000 0.838 243 I N 3.961 124.630 120.570 0.165 0.000 2.355 243 I HA 0.271 4.442 4.170 0.002 0.000 0.288 243 I C -0.239 176.019 176.117 0.235 0.000 0.999 243 I CA -0.811 60.586 61.300 0.161 0.000 1.163 243 I CB 0.303 38.359 38.000 0.093 0.000 1.316 243 I HN 0.294 nan 8.210 nan 0.000 0.454 244 Y N 3.740 124.004 120.300 -0.061 0.000 2.387 244 Y HA 0.672 5.223 4.550 0.002 0.000 0.330 244 Y C 0.567 176.452 175.900 -0.025 0.000 1.133 244 Y CA -1.201 56.858 58.100 -0.068 0.000 1.152 244 Y CB 1.895 40.276 38.460 -0.131 0.000 1.215 244 Y HN 0.612 nan 8.280 nan 0.000 0.466 245 A N 1.942 124.819 122.820 0.094 0.000 2.318 245 A HA 0.515 4.836 4.320 0.002 0.000 0.324 245 A C -0.093 177.581 177.584 0.151 0.000 1.170 245 A CA -0.281 51.807 52.037 0.086 0.000 0.810 245 A CB 0.860 19.875 19.000 0.024 0.000 1.198 245 A HN 0.768 nan 8.150 nan 0.000 0.484 246 D N 1.080 121.579 120.400 0.164 0.000 3.061 246 D HA 0.025 4.666 4.640 0.002 0.000 0.243 246 D C 1.269 177.689 176.300 0.200 0.000 1.572 246 D CA 0.607 54.742 54.000 0.225 0.000 1.269 246 D CB -0.128 40.825 40.800 0.255 0.000 1.023 246 D HN 0.428 nan 8.370 nan 0.000 0.280 247 E N 0.292 120.594 120.200 0.170 0.000 2.130 247 E HA -0.102 4.249 4.350 0.002 0.000 0.196 247 E C 2.123 178.745 176.600 0.037 0.000 0.998 247 E CA 1.520 57.953 56.400 0.055 0.000 0.806 247 E CB -0.178 29.561 29.700 0.065 0.000 0.738 247 E HN 0.114 nan 8.360 nan 0.000 0.459 248 S N -0.179 115.549 115.700 0.047 0.000 2.423 248 S HA -0.011 4.460 4.470 0.002 0.000 0.231 248 S C 1.075 175.693 174.600 0.030 0.000 1.014 248 S CA 0.733 58.947 58.200 0.023 0.000 0.965 248 S CB 0.090 63.290 63.200 -0.001 0.000 0.785 248 S HN 0.327 nan 8.310 nan 0.000 0.495 249 A N 1.414 124.291 122.820 0.095 0.000 3.016 249 A HA 0.424 4.745 4.320 0.002 0.000 0.303 249 A C 0.890 178.683 177.584 0.348 0.000 1.507 249 A CA -0.521 51.602 52.037 0.144 0.000 1.196 249 A CB 0.078 19.209 19.000 0.218 0.000 1.169 249 A HN 0.434 nan 8.150 nan 0.000 0.544 250 Q N 0.677 120.591 119.800 0.191 0.000 2.606 250 Q HA 0.106 4.447 4.340 0.002 0.000 0.215 250 Q C -0.022 176.118 176.000 0.234 0.000 0.908 250 Q CA 0.256 56.200 55.803 0.236 0.000 0.908 250 Q CB 0.286 29.061 28.738 0.061 0.000 1.120 250 Q HN 0.643 nan 8.270 nan 0.000 0.628 251 E N 0.820 121.005 120.200 -0.024 0.000 2.250 251 E HA 0.133 4.484 4.350 0.002 0.000 0.265 251 E C 1.221 177.694 176.600 -0.211 0.000 1.033 251 E CA -0.272 56.060 56.400 -0.114 0.000 0.888 251 E CB 1.223 30.707 29.700 -0.360 0.000 1.151 251 E HN 0.286 nan 8.360 nan 0.000 0.412 252 L N 1.170 122.342 121.223 -0.086 0.000 2.042 252 L HA -0.250 4.091 4.340 0.002 0.000 0.210 252 L C 2.360 179.159 176.870 -0.120 0.000 1.076 252 L CA 1.474 56.250 54.840 -0.106 0.000 0.749 252 L CB -0.733 41.331 42.059 0.008 0.000 0.893 252 L HN 0.590 nan 8.230 nan 0.000 0.432 253 H N -1.311 117.728 119.070 -0.051 0.000 2.491 253 H HA -0.109 4.448 4.556 0.002 0.000 0.290 253 H C 1.219 176.514 175.328 -0.056 0.000 1.050 253 H CA 1.101 57.119 56.048 -0.049 0.000 1.309 253 H CB -0.477 29.271 29.762 -0.023 0.000 1.392 253 H HN 0.384 nan 8.280 nan 0.000 0.554 254 D N 1.144 121.282 120.400 -0.438 0.000 2.117 254 D HA -0.078 4.563 4.640 0.002 0.000 0.198 254 D C 2.341 178.522 176.300 -0.198 0.000 0.982 254 D CA 0.509 54.353 54.000 -0.260 0.000 0.828 254 D CB -0.025 40.626 40.800 -0.248 0.000 0.967 254 D HN 0.251 nan 8.370 nan 0.000 0.464 255 L N 0.628 121.683 121.223 -0.280 0.000 2.083 255 L HA -0.135 4.207 4.340 0.002 0.000 0.209 255 L C 2.317 179.058 176.870 -0.216 0.000 1.083 255 L CA 0.867 55.512 54.840 -0.326 0.000 0.752 255 L CB -0.898 40.850 42.059 -0.518 0.000 0.899 255 L HN 0.076 nan 8.230 nan 0.000 0.433 256 L N -0.310 120.821 121.223 -0.154 0.000 2.017 256 L HA -0.111 4.230 4.340 0.002 0.000 0.208 256 L C 2.495 179.323 176.870 -0.069 0.000 1.073 256 L CA 2.068 56.850 54.840 -0.095 0.000 0.745 256 L CB -1.012 41.021 42.059 -0.044 0.000 0.894 256 L HN 0.172 nan 8.230 nan 0.000 0.432 257 A N -0.373 122.419 122.820 -0.048 0.000 1.933 257 A HA -0.161 4.160 4.320 0.002 0.000 0.218 257 A C 2.283 179.840 177.584 -0.046 0.000 1.175 257 A CA 1.988 54.009 52.037 -0.026 0.000 0.628 257 A CB -0.871 18.132 19.000 0.006 0.000 0.814 257 A HN 0.543 nan 8.150 nan 0.000 0.444 258 I N -0.141 120.382 120.570 -0.078 0.000 2.226 258 I HA -0.243 3.928 4.170 0.002 0.000 0.245 258 I C 2.440 178.505 176.117 -0.086 0.000 1.100 258 I CA 1.726 62.975 61.300 -0.085 0.000 1.374 258 I CB -0.319 37.607 38.000 -0.122 0.000 1.057 258 I HN 0.598 nan 8.210 nan 0.000 0.413 259 I N -0.583 119.926 120.570 -0.103 0.000 2.439 259 I HA -0.147 4.024 4.170 0.002 0.000 0.251 259 I C 2.019 178.098 176.117 -0.063 0.000 1.139 259 I CA 1.635 62.879 61.300 -0.092 0.000 1.438 259 I CB -0.587 37.347 38.000 -0.111 0.000 1.085 259 I HN 0.087 nan 8.210 nan 0.000 0.427 260 N N 1.879 120.547 118.700 -0.054 0.000 2.188 260 N HA -0.113 4.628 4.740 0.002 0.000 0.184 260 N C 1.572 177.066 175.510 -0.027 0.000 1.018 260 N CA 1.450 54.478 53.050 -0.036 0.000 0.858 260 N CB -0.258 38.212 38.487 -0.027 0.000 0.989 260 N HN 0.557 nan 8.380 nan 0.000 0.426 261 K N -0.084 120.301 120.400 -0.026 0.000 2.426 261 K HA 0.152 4.473 4.320 0.002 0.000 0.193 261 K C 0.439 177.028 176.600 -0.019 0.000 1.028 261 K CA 0.217 56.495 56.287 -0.016 0.000 1.047 261 K CB 0.352 32.847 32.500 -0.008 0.000 0.821 261 K HN 0.142 nan 8.250 nan 0.000 0.513 262 G N 1.649 110.431 108.800 -0.031 0.000 2.350 262 G HA2 -0.288 3.673 3.960 0.002 0.000 0.298 262 G HA3 -0.288 3.673 3.960 0.002 0.000 0.298 262 G C 0.484 175.369 174.900 -0.025 0.000 1.037 262 G CA 0.304 45.386 45.100 -0.031 0.000 1.074 262 G HN 0.392 nan 8.290 nan 0.000 0.511 263 A N -1.127 121.673 122.820 -0.034 0.000 2.308 263 A HA 0.828 5.149 4.320 0.002 0.000 0.217 263 A C 1.278 178.843 177.584 -0.032 0.000 1.216 263 A CA 1.467 53.490 52.037 -0.023 0.000 0.864 263 A CB 0.311 19.297 19.000 -0.023 0.000 0.902 263 A HN 2.313 nan 8.150 nan 0.000 0.499 264 A N -1.038 121.745 122.820 -0.061 0.000 2.594 264 A HA 0.581 4.902 4.320 0.002 0.000 0.295 264 A C -0.777 176.721 177.584 -0.144 0.000 1.071 264 A CA -0.353 51.628 52.037 -0.093 0.000 0.685 264 A CB 0.682 19.606 19.000 -0.126 0.000 1.285 264 A HN 0.004 nan 8.150 nan 0.000 0.405 265 D N 0.215 120.499 120.400 -0.193 0.000 2.407 265 D HA 0.355 4.996 4.640 0.002 0.000 0.208 265 D C 0.665 176.587 176.300 -0.630 0.000 1.083 265 D CA 1.418 55.278 54.000 -0.233 0.000 0.844 265 D CB 1.262 42.040 40.800 -0.038 0.000 0.967 265 D HN 0.926 nan 8.370 nan 0.000 0.506 266 G N 0.116 108.276 108.800 -1.067 0.000 2.523 266 G HA2 0.550 4.511 3.960 0.002 0.000 0.291 266 G HA3 0.550 4.511 3.960 0.002 0.000 0.291 266 G C -1.892 172.467 174.900 -0.901 0.000 1.450 266 G CA -0.709 43.406 45.100 -1.642 0.000 0.790 266 G HN 0.011 nan 8.290 nan 0.000 0.496 267 L N 0.114 121.087 121.223 -0.417 0.000 2.393 267 L HA 0.751 5.092 4.340 0.002 0.000 0.260 267 L C -0.431 176.566 176.870 0.211 0.000 1.002 267 L CA -1.111 53.739 54.840 0.016 0.000 0.818 267 L CB 2.448 44.578 42.059 0.117 0.000 1.369 267 L HN 0.396 nan 8.230 nan 0.000 0.412 268 M N 3.067 122.837 119.600 0.283 0.000 2.465 268 M HA 0.617 5.098 4.480 0.002 0.000 0.316 268 M C -0.813 175.588 176.300 0.168 0.000 1.121 268 M CA -0.454 54.978 55.300 0.220 0.000 0.934 268 M CB 2.248 34.967 32.600 0.198 0.000 1.692 268 M HN 0.577 nan 8.290 nan 0.000 0.444 269 I N 1.241 121.789 120.570 -0.037 0.000 2.934 269 I HA 0.582 4.753 4.170 0.002 0.000 0.306 269 I C -1.250 174.763 176.117 -0.173 0.000 1.110 269 I CA -0.634 60.443 61.300 -0.372 0.000 1.019 269 I CB 2.583 40.026 38.000 -0.928 0.000 1.227 269 I HN 0.700 nan 8.210 nan 0.000 0.434 270 K N 3.075 123.366 120.400 -0.181 0.000 2.513 270 K HA 0.262 4.583 4.320 0.002 0.000 0.251 270 K C 0.462 177.025 176.600 -0.062 0.000 0.939 270 K CA -0.388 55.872 56.287 -0.045 0.000 0.793 270 K CB 2.157 34.698 32.500 0.069 0.000 1.241 270 K HN 0.760 nan 8.250 nan 0.000 0.431 271 T N -0.719 113.845 114.554 0.015 0.000 2.803 271 T HA -0.222 4.129 4.350 0.002 0.000 0.269 271 T C 1.420 176.223 174.700 0.170 0.000 1.052 271 T CA 1.339 63.508 62.100 0.115 0.000 1.136 271 T CB -0.038 68.980 68.868 0.249 0.000 0.864 271 T HN 0.497 nan 8.240 nan 0.000 0.467 272 Q N 0.786 120.694 119.800 0.180 0.000 2.230 272 Q HA 0.173 4.514 4.340 0.002 0.000 0.202 272 Q C 2.302 178.335 176.000 0.055 0.000 0.963 272 Q CA 1.008 56.881 55.803 0.117 0.000 0.866 272 Q CB -0.175 28.648 28.738 0.142 0.000 0.931 272 Q HN 0.641 nan 8.270 nan 0.000 0.452 273 K N 0.228 120.663 120.400 0.058 0.000 2.062 273 K HA -0.016 4.305 4.320 0.002 0.000 0.205 273 K C 1.953 178.549 176.600 -0.006 0.000 1.051 273 K CA 1.026 57.328 56.287 0.025 0.000 0.941 273 K CB -0.130 32.401 32.500 0.052 0.000 0.719 273 K HN 0.179 nan 8.250 nan 0.000 0.440 274 A N 0.284 123.062 122.820 -0.071 0.000 1.933 274 A HA 0.018 4.339 4.320 0.002 0.000 0.218 274 A C 1.581 179.176 177.584 0.018 0.000 1.175 274 A CA 1.751 53.755 52.037 -0.055 0.000 0.628 274 A CB -0.648 18.227 19.000 -0.208 0.000 0.814 274 A HN 0.640 nan 8.150 nan 0.000 0.444 275 G N -3.597 105.195 108.800 -0.013 0.000 2.154 275 G HA2 0.427 4.388 3.960 0.002 0.000 0.186 275 G HA3 0.427 4.388 3.960 0.002 0.000 0.186 275 G C 0.971 175.814 174.900 -0.096 0.000 1.000 275 G CA 0.301 45.377 45.100 -0.041 0.000 0.664 275 G HN 2.382 nan 8.290 nan 0.000 0.513 276 G N -1.755 107.002 108.800 -0.073 0.000 2.340 276 G HA2 0.296 4.257 3.960 0.002 0.000 0.527 276 G HA3 0.296 4.257 3.960 0.002 0.000 0.527 276 G C 0.615 175.577 174.900 0.104 0.000 1.381 276 G CA -0.132 44.925 45.100 -0.072 0.000 1.001 276 G HN 0.889 nan 8.290 nan 0.000 0.626 277 L N -0.078 121.236 121.223 0.152 0.000 2.046 277 L HA -0.019 4.322 4.340 0.002 0.000 0.208 277 L C 2.939 179.842 176.870 0.056 0.000 1.077 277 L CA 1.634 56.495 54.840 0.035 0.000 0.747 277 L CB -0.429 41.463 42.059 -0.279 0.000 0.896 277 L HN 0.549 nan 8.230 nan 0.000 0.432 278 L N -0.077 121.220 121.223 0.123 0.000 2.017 278 L HA -0.173 4.168 4.340 0.002 0.000 0.208 278 L C 2.553 179.491 176.870 0.113 0.000 1.073 278 L CA 1.835 56.763 54.840 0.145 0.000 0.745 278 L CB -0.673 41.483 42.059 0.162 0.000 0.894 278 L HN 0.054 nan 8.230 nan 0.000 0.432 279 K N 0.047 120.503 120.400 0.095 0.000 2.103 279 K HA -0.075 4.246 4.320 0.002 0.000 0.207 279 K C 2.082 178.770 176.600 0.147 0.000 1.048 279 K CA 1.359 57.710 56.287 0.106 0.000 0.930 279 K CB -0.724 31.822 32.500 0.076 0.000 0.716 279 K HN 0.507 nan 8.250 nan 0.000 0.444 280 A N 1.476 124.359 122.820 0.104 0.000 1.933 280 A HA -0.198 4.123 4.320 0.002 0.000 0.218 280 A C 2.169 179.860 177.584 0.179 0.000 1.175 280 A CA 1.311 53.401 52.037 0.088 0.000 0.628 280 A CB -0.398 18.614 19.000 0.020 0.000 0.814 280 A HN 0.382 nan 8.150 nan 0.000 0.444 281 Q N -0.629 119.261 119.800 0.150 0.000 2.124 281 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 281 Q C 2.336 178.436 176.000 0.166 0.000 0.977 281 Q CA 1.543 57.440 55.803 0.157 0.000 0.850 281 Q CB -0.181 28.634 28.738 0.129 0.000 0.901 281 Q HN 0.638 nan 8.270 nan 0.000 0.429 282 R N -0.496 120.101 120.500 0.162 0.000 2.075 282 R HA -0.161 4.180 4.340 0.002 0.000 0.232 282 R C 1.875 178.278 176.300 0.172 0.000 1.126 282 R CA 1.415 57.596 56.100 0.134 0.000 0.963 282 R CB -0.399 29.971 30.300 0.115 0.000 0.858 282 R HN 0.355 nan 8.270 nan 0.000 0.435 283 W N 1.524 122.835 121.300 0.019 0.000 2.335 283 W HA -0.174 4.487 4.660 0.002 0.000 0.311 283 W C 1.566 178.085 176.519 -0.001 0.000 1.213 283 W CA 1.338 58.688 57.345 0.010 0.000 1.274 283 W CB -0.101 29.378 29.460 0.032 0.000 1.148 283 W HN -0.010 nan 8.180 nan 0.000 0.498 284 L N -0.240 121.272 121.223 0.481 0.000 2.376 284 L HA -0.152 4.189 4.340 0.002 0.000 0.219 284 L C 2.226 179.126 176.870 0.050 0.000 1.133 284 L CA 1.195 56.247 54.840 0.354 0.000 0.816 284 L CB -0.899 41.380 42.059 0.367 0.000 0.933 284 L HN -0.063 nan 8.230 nan 0.000 0.449 285 T N -0.100 114.467 114.554 0.022 0.000 2.812 285 T HA -0.096 4.255 4.350 0.002 0.000 0.264 285 T C 1.847 176.431 174.700 -0.194 0.000 1.042 285 T CA 0.910 62.963 62.100 -0.080 0.000 1.140 285 T CB -0.029 68.824 68.868 -0.025 0.000 0.870 285 T HN 0.047 nan 8.240 nan 0.000 0.445 286 L N 1.235 122.345 121.223 -0.188 0.000 2.093 286 L HA 0.112 4.453 4.340 0.002 0.000 0.208 286 L C 2.740 179.397 176.870 -0.355 0.000 1.085 286 L CA 1.301 55.982 54.840 -0.265 0.000 0.755 286 L CB -1.099 40.779 42.059 -0.303 0.000 0.904 286 L HN 0.217 nan 8.230 nan 0.000 0.435 287 A N -0.557 122.038 122.820 -0.375 0.000 1.902 287 A HA -0.245 4.076 4.320 0.002 0.000 0.217 287 A C 2.521 179.679 177.584 -0.710 0.000 1.181 287 A CA 1.787 53.600 52.037 -0.374 0.000 0.623 287 A CB -0.560 18.404 19.000 -0.060 0.000 0.818 287 A HN 0.400 nan 8.150 nan 0.000 0.443 288 R N -0.603 119.224 120.500 -1.123 0.000 2.081 288 R HA -0.127 4.215 4.340 0.002 0.000 0.235 288 R C 2.032 177.793 176.300 -0.898 0.000 1.131 288 R CA 1.768 56.799 56.100 -1.782 0.000 0.960 288 R CB -0.468 29.190 30.300 -1.071 0.000 0.856 288 R HN 0.423 nan 8.270 nan 0.000 0.436 289 L N 0.830 121.751 121.223 -0.505 0.000 2.131 289 L HA -0.024 4.317 4.340 0.002 0.000 0.210 289 L C 2.097 178.823 176.870 -0.239 0.000 1.092 289 L CA 2.103 56.768 54.840 -0.292 0.000 0.759 289 L CB -0.434 41.497 42.059 -0.213 0.000 0.903 289 L HN 0.271 nan 8.230 nan 0.000 0.435 290 A N -0.782 121.876 122.820 -0.270 0.000 2.169 290 A HA -0.013 4.308 4.320 0.002 0.000 0.212 290 A C 1.237 178.763 177.584 -0.097 0.000 1.153 290 A CA 0.686 52.619 52.037 -0.175 0.000 0.756 290 A CB -0.672 18.213 19.000 -0.190 0.000 0.813 290 A HN 0.691 nan 8.150 nan 0.000 0.471 291 N N -1.398 117.236 118.700 -0.110 0.000 2.735 291 N HA -0.144 4.597 4.740 0.002 0.000 0.248 291 N C -0.661 175.029 175.510 0.300 0.000 1.083 291 N CA 0.764 53.925 53.050 0.186 0.000 0.703 291 N CB -1.887 36.691 38.487 0.151 0.000 1.005 291 N HN 0.489 nan 8.380 nan 0.000 0.550 292 L N 0.121 121.497 121.223 0.254 0.000 2.331 292 L HA 0.645 4.986 4.340 0.002 0.000 0.275 292 L C -1.722 175.211 176.870 0.106 0.000 1.022 292 L CA -1.907 52.987 54.840 0.090 0.000 0.812 292 L CB 1.595 43.598 42.059 -0.094 0.000 1.257 292 L HN 0.007 nan 8.230 nan 0.000 0.435 293 P HA 0.172 nan 4.420 nan 0.000 0.274 293 P C -1.154 175.780 177.300 -0.609 0.000 1.231 293 P CA -0.247 62.172 63.100 -1.135 0.000 0.790 293 P CB 1.715 32.874 31.700 -0.902 0.000 0.951 294 V N 3.691 123.225 119.914 -0.633 0.000 2.569 294 V HA 0.373 4.495 4.120 0.002 0.000 0.301 294 V C 0.193 176.345 176.094 0.096 0.000 1.044 294 V CA -0.472 61.841 62.300 0.023 0.000 0.874 294 V CB 1.750 33.800 31.823 0.380 0.000 1.002 294 V HN 0.394 nan 8.190 nan 0.000 0.424 295 I N 4.100 124.740 120.570 0.118 0.000 2.355 295 I HA 0.358 4.529 4.170 0.002 0.000 0.288 295 I C -0.020 176.188 176.117 0.152 0.000 0.999 295 I CA -0.282 61.112 61.300 0.157 0.000 1.163 295 I CB 1.501 39.568 38.000 0.111 0.000 1.316 295 I HN 0.640 nan 8.210 nan 0.000 0.454 296 C N 6.356 125.745 119.300 0.148 0.000 2.415 296 C HA 0.711 5.172 4.460 0.002 0.000 0.369 296 C C 1.126 176.187 174.990 0.118 0.000 1.279 296 C CA -0.031 59.041 59.018 0.090 0.000 1.886 296 C CB -0.576 27.201 27.740 0.061 0.000 2.468 296 C HN 0.979 nan 8.230 nan 0.000 0.553 297 G N 3.328 112.178 108.800 0.083 0.000 2.849 297 G HA2 0.732 4.693 3.960 0.002 0.000 0.174 297 G HA3 0.732 4.693 3.960 0.002 0.000 0.174 297 G C -0.345 174.586 174.900 0.052 0.000 1.370 297 G CA 0.274 45.424 45.100 0.084 0.000 1.040 297 G HN 1.504 nan 8.290 nan 0.000 0.582 298 C N -3.018 116.293 119.300 0.017 0.000 3.306 298 C HA 0.706 5.167 4.460 0.002 0.000 0.335 298 C C -0.719 174.248 174.990 -0.039 0.000 1.382 298 C CA -1.078 57.949 59.018 0.015 0.000 1.254 298 C CB 0.998 28.770 27.740 0.054 0.000 1.555 298 C HN 0.504 nan 8.230 nan 0.000 0.463 299 M N 2.806 122.397 119.600 -0.016 0.000 2.628 299 M HA 0.269 4.750 4.480 0.002 0.000 0.327 299 M C 0.124 176.416 176.300 -0.013 0.000 1.223 299 M CA -0.309 54.963 55.300 -0.047 0.000 1.221 299 M CB 0.553 33.151 32.600 -0.003 0.000 1.202 299 M HN 0.698 nan 8.290 nan 0.000 0.473 300 V N 2.803 122.707 119.914 -0.017 0.000 3.244 300 V HA -0.103 4.018 4.120 0.002 0.000 0.280 300 V C 1.090 177.193 176.094 0.014 0.000 1.287 300 V CA 1.065 63.375 62.300 0.016 0.000 1.348 300 V CB -1.489 30.328 31.823 -0.011 0.000 0.771 300 V HN 0.983 nan 8.190 nan 0.000 0.392 301 G N 3.470 112.287 108.800 0.029 0.000 2.749 301 G HA2 0.697 4.658 3.960 0.002 0.000 0.300 301 G HA3 0.697 4.658 3.960 0.002 0.000 0.300 301 G C -0.242 174.683 174.900 0.041 0.000 1.352 301 G CA -0.050 45.068 45.100 0.030 0.000 0.789 301 G HN 0.972 nan 8.290 nan 0.000 0.509 302 S N -1.191 114.543 115.700 0.057 0.000 2.634 302 S HA 0.414 4.886 4.470 0.002 0.000 0.254 302 S C 1.847 176.514 174.600 0.111 0.000 1.299 302 S CA 0.701 58.957 58.200 0.093 0.000 0.974 302 S CB 0.633 63.886 63.200 0.089 0.000 1.001 302 S HN 1.599 nan 8.310 nan 0.000 0.584 303 G N -0.548 108.332 108.800 0.133 0.000 2.471 303 G HA2 -0.078 3.883 3.960 0.002 0.000 0.219 303 G HA3 -0.078 3.883 3.960 0.002 0.000 0.219 303 G C 1.161 176.116 174.900 0.092 0.000 1.125 303 G CA 0.728 45.913 45.100 0.142 0.000 0.775 303 G HN 0.589 nan 8.290 nan 0.000 0.548 304 L N 0.422 121.688 121.223 0.071 0.000 2.095 304 L HA 0.131 4.472 4.340 0.002 0.000 0.204 304 L C 2.464 179.343 176.870 0.016 0.000 1.080 304 L CA 1.855 56.722 54.840 0.045 0.000 0.759 304 L CB -0.348 41.741 42.059 0.050 0.000 0.914 304 L HN 0.202 nan 8.230 nan 0.000 0.439 305 E N 0.211 120.431 120.200 0.033 0.000 2.110 305 E HA -0.207 4.144 4.350 0.002 0.000 0.193 305 E C 1.921 178.501 176.600 -0.033 0.000 0.988 305 E CA 1.328 57.734 56.400 0.010 0.000 0.804 305 E CB -0.004 29.725 29.700 0.048 0.000 0.745 305 E HN 0.567 nan 8.360 nan 0.000 0.458 306 A N 0.244 123.081 122.820 0.029 0.000 2.066 306 A HA -0.036 4.285 4.320 0.002 0.000 0.218 306 A C 2.422 179.997 177.584 -0.016 0.000 1.157 306 A CA 1.205 53.272 52.037 0.050 0.000 0.670 306 A CB -0.287 18.829 19.000 0.193 0.000 0.804 306 A HN 0.244 nan 8.150 nan 0.000 0.453 307 S N 0.665 116.346 115.700 -0.030 0.000 2.353 307 S HA -0.101 4.370 4.470 0.002 0.000 0.222 307 S C -0.243 174.358 174.600 0.001 0.000 1.035 307 S CA 1.865 60.059 58.200 -0.009 0.000 1.025 307 S CB -1.124 62.108 63.200 0.053 0.000 0.902 307 S HN 0.454 nan 8.310 nan 0.000 0.440 308 P HA -0.102 nan 4.420 nan 0.000 0.215 308 P C 1.479 178.686 177.300 -0.154 0.000 1.157 308 P CA 1.633 64.546 63.100 -0.311 0.000 0.874 308 P CB -0.140 30.929 31.700 -1.052 0.000 0.790 309 A N -0.230 122.486 122.820 -0.175 0.000 1.902 309 A HA -0.136 4.185 4.320 0.002 0.000 0.217 309 A C 2.329 179.894 177.584 -0.032 0.000 1.181 309 A CA 2.163 54.158 52.037 -0.071 0.000 0.623 309 A CB -1.649 17.324 19.000 -0.046 0.000 0.818 309 A HN 0.193 nan 8.150 nan 0.000 0.443 310 A N -0.998 121.787 122.820 -0.058 0.000 1.908 310 A HA -0.226 4.095 4.320 0.002 0.000 0.218 310 A C 2.084 179.602 177.584 -0.110 0.000 1.181 310 A CA 1.679 53.647 52.037 -0.115 0.000 0.627 310 A CB -0.963 17.918 19.000 -0.199 0.000 0.818 310 A HN 0.682 nan 8.150 nan 0.000 0.445 311 H N -1.304 117.772 119.070 0.009 0.000 2.357 311 H HA -0.094 4.463 4.556 0.002 0.000 0.301 311 H C 2.144 177.510 175.328 0.065 0.000 1.082 311 H CA 1.820 57.922 56.048 0.090 0.000 1.342 311 H CB -0.369 29.431 29.762 0.064 0.000 1.389 311 H HN 0.438 nan 8.280 nan 0.000 0.511 312 L N 1.035 122.336 121.223 0.130 0.000 2.056 312 L HA -0.117 4.224 4.340 0.002 0.000 0.207 312 L C 2.272 179.182 176.870 0.066 0.000 1.078 312 L CA 1.213 56.104 54.840 0.084 0.000 0.749 312 L CB -0.642 41.443 42.059 0.044 0.000 0.901 312 L HN 0.115 nan 8.230 nan 0.000 0.433 313 L N -0.698 120.546 121.223 0.035 0.000 2.275 313 L HA -0.107 4.234 4.340 0.002 0.000 0.215 313 L C 2.436 179.296 176.870 -0.015 0.000 1.119 313 L CA 0.916 55.769 54.840 0.021 0.000 0.790 313 L CB -0.825 41.239 42.059 0.008 0.000 0.919 313 L HN 0.389 nan 8.230 nan 0.000 0.443 314 A N -0.641 122.158 122.820 -0.034 0.000 2.095 314 A HA 0.275 4.596 4.320 0.002 0.000 0.212 314 A C 2.327 179.873 177.584 -0.063 0.000 1.162 314 A CA 1.011 52.993 52.037 -0.091 0.000 0.753 314 A CB -0.115 18.783 19.000 -0.169 0.000 0.840 314 A HN 0.324 nan 8.150 nan 0.000 0.468 315 A N -0.259 122.573 122.820 0.020 0.000 1.920 315 A HA 0.119 4.440 4.320 0.002 0.000 0.209 315 A C 1.149 178.772 177.584 0.066 0.000 1.229 315 A CA 0.165 52.237 52.037 0.058 0.000 0.671 315 A CB -0.354 18.735 19.000 0.148 0.000 0.886 315 A HN 0.434 nan 8.150 nan 0.000 0.461 316 N N 1.064 119.815 118.700 0.085 0.000 2.429 316 N HA -0.063 4.678 4.740 0.002 0.000 0.271 316 N C 0.139 175.711 175.510 0.104 0.000 1.272 316 N CA 0.459 53.580 53.050 0.118 0.000 0.921 316 N CB 0.789 39.370 38.487 0.156 0.000 1.128 316 N HN 0.345 nan 8.380 nan 0.000 0.481 317 D N 4.487 124.953 120.400 0.111 0.000 2.133 317 D HA -0.209 4.432 4.640 0.002 0.000 0.195 317 D C 1.571 177.922 176.300 0.085 0.000 0.997 317 D CA 1.408 55.456 54.000 0.080 0.000 0.840 317 D CB -0.031 40.832 40.800 0.105 0.000 0.947 317 D HN 0.698 nan 8.370 nan 0.000 0.452 318 W N 0.693 122.016 121.300 0.039 0.000 2.379 318 W HA -0.113 4.548 4.660 0.001 0.000 0.307 318 W C 2.043 178.617 176.519 0.092 0.000 1.200 318 W CA 0.615 58.005 57.345 0.076 0.000 1.297 318 W CB -0.544 29.007 29.460 0.151 0.000 1.140 318 W HN 0.047 nan 8.180 nan 0.000 0.507 319 I N 1.419 122.105 120.570 0.193 0.000 2.830 319 I HA -0.142 4.029 4.170 0.002 0.000 0.263 319 I C 2.245 178.326 176.117 -0.061 0.000 1.230 319 I CA 1.125 62.527 61.300 0.169 0.000 1.480 319 I CB -0.405 37.755 38.000 0.267 0.000 1.095 319 I HN -0.065 nan 8.210 nan 0.000 0.455 320 A N -0.198 122.538 122.820 -0.140 0.000 2.248 320 A HA -0.157 4.164 4.320 0.002 0.000 0.210 320 A C 1.975 179.346 177.584 -0.355 0.000 1.174 320 A CA 0.923 52.849 52.037 -0.185 0.000 0.750 320 A CB -0.427 18.493 19.000 -0.134 0.000 0.780 320 A HN 0.599 nan 8.150 nan 0.000 0.478 321 Q N -1.525 117.849 119.800 -0.709 0.000 2.402 321 Q HA 0.185 4.526 4.340 0.002 0.000 0.206 321 Q C -0.793 174.592 176.000 -1.025 0.000 0.919 321 Q CA 0.227 55.408 55.803 -1.036 0.000 0.923 321 Q CB 0.328 28.068 28.738 -1.663 0.000 1.048 321 Q HN 0.694 nan 8.270 nan 0.000 0.515 322 F N 0.740 120.609 119.950 -0.134 0.000 2.561 322 F HA 0.449 4.977 4.527 0.001 0.000 0.321 322 F C -2.224 173.570 175.800 -0.009 0.000 1.065 322 F CA -3.476 54.485 58.000 -0.064 0.000 0.934 322 F CB 0.513 39.487 39.000 -0.043 0.000 1.215 322 F HN -0.219 nan 8.300 nan 0.000 0.471 323 P HA 0.114 nan 4.420 nan 0.000 0.271 323 P C -1.040 176.477 177.300 0.361 0.000 1.218 323 P CA -0.151 63.078 63.100 0.216 0.000 0.780 323 P CB 1.158 33.061 31.700 0.339 0.000 0.901 324 Q N 1.075 121.038 119.800 0.272 0.000 2.576 324 Q HA 0.355 4.696 4.340 0.002 0.000 0.249 324 Q C 0.085 176.283 176.000 0.331 0.000 1.041 324 Q CA -0.500 55.477 55.803 0.290 0.000 0.928 324 Q CB 1.273 30.109 28.738 0.163 0.000 1.302 324 Q HN 0.556 nan 8.270 nan 0.000 0.504 325 E N 0.642 121.014 120.200 0.287 0.000 3.254 325 E HA 0.072 4.423 4.350 0.002 0.000 0.184 325 E C -0.738 175.976 176.600 0.190 0.000 0.967 325 E CA -0.026 56.533 56.400 0.264 0.000 1.311 325 E CB 0.299 30.229 29.700 0.384 0.000 1.071 325 E HN 0.432 nan 8.360 nan 0.000 0.456 326 N N 0.779 119.586 118.700 0.178 0.000 2.868 326 N HA 0.211 4.952 4.740 0.002 0.000 0.252 326 N C -0.565 175.088 175.510 0.237 0.000 1.130 326 N CA 0.148 53.298 53.050 0.166 0.000 1.026 326 N CB 0.832 39.397 38.487 0.129 0.000 1.335 326 N HN 0.148 nan 8.380 nan 0.000 0.516 327 A N 1.766 124.654 122.820 0.113 0.000 2.795 327 A HA 0.423 4.744 4.320 0.002 0.000 0.282 327 A C 1.526 178.928 177.584 -0.302 0.000 0.964 327 A CA -0.225 51.728 52.037 -0.139 0.000 1.045 327 A CB -0.282 18.541 19.000 -0.295 0.000 1.174 327 A HN 0.566 nan 8.150 nan 0.000 0.493 328 G N 1.681 110.459 108.800 -0.036 0.000 2.513 328 G HA2 -0.211 3.750 3.960 0.002 0.000 0.219 328 G HA3 -0.211 3.750 3.960 0.002 0.000 0.219 328 G C -0.299 174.548 174.900 -0.087 0.000 1.160 328 G CA 1.699 46.810 45.100 0.019 0.000 0.767 328 G HN 0.480 nan 8.290 nan 0.000 0.571 329 P HA -0.057 nan 4.420 nan 0.000 0.216 329 P C 1.991 179.209 177.300 -0.137 0.000 1.150 329 P CA 0.754 63.826 63.100 -0.047 0.000 0.837 329 P CB -0.122 31.584 31.700 0.011 0.000 0.786 330 L N -2.230 118.721 121.223 -0.454 0.000 2.141 330 L HA -0.167 4.174 4.340 0.002 0.000 0.209 330 L C 2.315 179.000 176.870 -0.308 0.000 1.094 330 L CA 1.503 56.089 54.840 -0.423 0.000 0.763 330 L CB -1.019 40.672 42.059 -0.614 0.000 0.908 330 L HN 0.175 nan 8.230 nan 0.000 0.437 331 H N -0.483 118.487 119.070 -0.168 0.000 2.372 331 H HA -0.026 4.531 4.556 0.002 0.000 0.301 331 H C 2.390 177.632 175.328 -0.143 0.000 1.065 331 H CA 0.980 56.942 56.048 -0.143 0.000 1.364 331 H CB 0.224 29.907 29.762 -0.132 0.000 1.406 331 H HN 0.166 nan 8.280 nan 0.000 0.521 332 I N 0.452 120.978 120.570 -0.074 0.000 2.226 332 I HA -0.251 3.920 4.170 0.002 0.000 0.245 332 I C 1.321 177.227 176.117 -0.352 0.000 1.100 332 I CA 1.271 62.427 61.300 -0.240 0.000 1.374 332 I CB -0.115 37.661 38.000 -0.374 0.000 1.057 332 I HN 0.478 nan 8.210 nan 0.000 0.413 333 H N 0.111 119.154 119.070 -0.045 0.000 2.517 333 H HA 0.059 4.616 4.556 0.002 0.000 0.282 333 H C -0.123 175.177 175.328 -0.047 0.000 1.023 333 H CA 0.031 56.054 56.048 -0.042 0.000 1.169 333 H CB -0.390 29.344 29.762 -0.045 0.000 1.454 333 H HN 0.215 nan 8.280 nan 0.000 0.556 334 D N 1.449 121.854 120.400 0.008 0.000 2.810 334 D HA -0.187 4.454 4.640 0.002 0.000 0.224 334 D C -0.211 176.083 176.300 -0.009 0.000 1.222 334 D CA 0.684 54.679 54.000 -0.009 0.000 0.698 334 D CB -1.181 39.615 40.800 -0.007 0.000 0.961 334 D HN 0.544 nan 8.370 nan 0.000 0.403 335 C N -1.626 117.654 119.300 -0.034 0.000 3.336 335 C HA 0.709 5.170 4.460 0.002 0.000 0.339 335 C C 1.374 176.326 174.990 -0.064 0.000 1.468 335 C CA -1.068 57.932 59.018 -0.030 0.000 1.287 335 C CB 0.943 28.681 27.740 -0.003 0.000 1.682 335 C HN 0.233 nan 8.230 nan 0.000 0.451 336 L N 1.158 122.377 121.223 -0.005 0.000 2.731 336 L HA 0.299 4.640 4.340 0.002 0.000 0.240 336 L C 0.058 177.040 176.870 0.187 0.000 1.120 336 L CA 0.378 55.260 54.840 0.069 0.000 0.913 336 L CB -0.398 41.739 42.059 0.130 0.000 1.213 336 L HN 0.935 nan 8.230 nan 0.000 0.515 337 N N -3.058 115.705 118.700 0.105 0.000 2.610 337 N HA 0.121 4.862 4.740 0.002 0.000 0.264 337 N C 0.317 175.890 175.510 0.104 0.000 1.348 337 N CA -0.236 52.902 53.050 0.147 0.000 0.819 337 N CB 0.892 39.454 38.487 0.125 0.000 1.521 337 N HN -0.130 nan 8.380 nan 0.000 0.497 338 S N -0.546 115.264 115.700 0.183 0.000 2.527 338 S HA -0.077 4.394 4.470 0.002 0.000 0.222 338 S C 1.276 175.910 174.600 0.057 0.000 0.985 338 S CA 0.167 58.454 58.200 0.145 0.000 0.921 338 S CB -0.535 62.841 63.200 0.294 0.000 0.772 338 S HN 0.711 nan 8.310 nan 0.000 0.529 339 R N 1.256 121.784 120.500 0.047 0.000 2.189 339 R HA 0.114 4.455 4.340 0.002 0.000 0.223 339 R C 0.304 176.601 176.300 -0.005 0.000 1.092 339 R CA 1.204 57.312 56.100 0.013 0.000 0.989 339 R CB -0.618 29.688 30.300 0.010 0.000 0.876 339 R HN 0.238 nan 8.270 nan 0.000 0.457 340 D N 0.965 121.363 120.400 -0.003 0.000 2.325 340 D HA 0.194 4.835 4.640 0.002 0.000 0.234 340 D C -0.104 176.162 176.300 -0.055 0.000 1.122 340 D CA 0.349 54.339 54.000 -0.017 0.000 0.850 340 D CB 0.185 40.984 40.800 -0.001 0.000 0.921 340 D HN 0.285 nan 8.370 nan 0.000 0.513 341 I N 1.270 121.782 120.570 -0.096 0.000 2.406 341 I HA 0.146 4.317 4.170 0.002 0.000 0.290 341 I C 0.273 176.280 176.117 -0.184 0.000 0.999 341 I CA -0.455 60.703 61.300 -0.236 0.000 1.124 341 I CB 1.923 39.719 38.000 -0.339 0.000 1.289 341 I HN -0.230 nan 8.210 nan 0.000 0.441 342 D N 3.606 123.897 120.400 -0.183 0.000 2.516 342 D HA -0.014 4.627 4.640 0.002 0.000 0.241 342 D C 0.099 176.358 176.300 -0.069 0.000 1.246 342 D CA 0.053 53.996 54.000 -0.096 0.000 0.808 342 D CB 0.233 41.003 40.800 -0.051 0.000 1.147 342 D HN 0.447 nan 8.370 nan 0.000 0.527 343 N N 0.783 119.429 118.700 -0.089 0.000 2.646 343 N HA 0.106 4.847 4.740 0.002 0.000 0.303 343 N C -1.450 174.117 175.510 0.095 0.000 1.921 343 N CA -0.155 52.904 53.050 0.015 0.000 0.872 343 N CB 0.926 39.447 38.487 0.058 0.000 1.327 343 N HN 0.010 nan 8.380 nan 0.000 0.492 344 D N 0.161 120.581 120.400 0.033 0.000 2.217 344 D HA 0.217 4.858 4.640 0.002 0.000 0.248 344 D C 1.999 178.355 176.300 0.092 0.000 1.008 344 D CA -0.674 53.411 54.000 0.142 0.000 0.914 344 D CB 1.500 42.362 40.800 0.104 0.000 1.182 344 D HN 0.299 nan 8.370 nan 0.000 0.451 345 I N -0.262 120.368 120.570 0.099 0.000 2.916 345 I HA 0.144 4.315 4.170 0.002 0.000 0.267 345 I C 0.580 176.731 176.117 0.057 0.000 1.263 345 I CA 0.169 61.510 61.300 0.067 0.000 1.471 345 I CB -0.304 37.733 38.000 0.062 0.000 1.089 345 I HN 0.141 nan 8.210 nan 0.000 0.468 346 A N 1.358 124.216 122.820 0.063 0.000 2.252 346 A HA 0.551 4.872 4.320 0.002 0.000 0.309 346 A C 0.900 178.505 177.584 0.035 0.000 1.285 346 A CA -0.569 51.499 52.037 0.051 0.000 0.900 346 A CB 0.593 19.631 19.000 0.064 0.000 1.157 346 A HN 0.420 nan 8.150 nan 0.000 0.536 347 L N 1.663 122.902 121.223 0.026 0.000 2.201 347 L HA -0.065 4.276 4.340 0.002 0.000 0.212 347 L C 0.791 177.667 176.870 0.010 0.000 1.105 347 L CA 0.848 55.697 54.840 0.015 0.000 0.775 347 L CB -0.219 41.848 42.059 0.013 0.000 0.913 347 L HN 0.894 nan 8.230 nan 0.000 0.440 348 N N -0.738 117.973 118.700 0.018 0.000 2.844 348 N HA 0.149 4.890 4.740 0.002 0.000 0.268 348 N C -0.757 174.770 175.510 0.028 0.000 1.574 348 N CA -0.378 52.682 53.050 0.016 0.000 0.838 348 N CB 0.237 38.731 38.487 0.012 0.000 1.177 348 N HN -0.230 nan 8.380 nan 0.000 0.495 349 V N 1.489 121.427 119.914 0.039 0.000 2.694 349 V HA 0.087 4.208 4.120 0.002 0.000 0.306 349 V C -1.670 174.467 176.094 0.072 0.000 1.054 349 V CA -0.591 61.757 62.300 0.081 0.000 1.161 349 V CB -0.209 31.676 31.823 0.104 0.000 0.916 349 V HN 0.408 nan 8.190 nan 0.000 0.490 350 P HA 0.074 nan 4.420 nan 0.000 0.266 350 P C -0.164 177.068 177.300 -0.113 0.000 1.193 350 P CA -0.181 62.874 63.100 -0.074 0.000 0.770 350 P CB 0.343 31.938 31.700 -0.174 0.000 0.836 351 R N 2.969 123.399 120.500 -0.117 0.000 2.404 351 R HA 0.199 4.540 4.340 0.002 0.000 0.315 351 R C -1.004 175.248 176.300 -0.081 0.000 1.032 351 R CA 0.220 56.292 56.100 -0.045 0.000 0.992 351 R CB -0.505 29.746 30.300 -0.082 0.000 0.959 351 R HN 0.307 nan 8.270 nan 0.000 0.428 352 F N 3.529 123.550 119.950 0.118 0.000 2.375 352 F HA 0.342 4.870 4.527 0.002 0.000 0.361 352 F C 0.048 175.913 175.800 0.108 0.000 1.117 352 F CA -0.380 57.694 58.000 0.123 0.000 1.037 352 F CB 1.557 40.614 39.000 0.095 0.000 1.192 352 F HN 0.506 nan 8.300 nan 0.000 0.452 353 E N 1.471 121.839 120.200 0.280 0.000 2.321 353 E HA 0.455 4.806 4.350 0.002 0.000 0.278 353 E C 0.339 177.029 176.600 0.149 0.000 0.902 353 E CA -0.398 56.112 56.400 0.184 0.000 0.758 353 E CB 1.906 31.692 29.700 0.143 0.000 1.213 353 E HN 0.757 nan 8.360 nan 0.000 0.426 354 G N 2.497 111.318 108.800 0.036 0.000 2.258 354 G HA2 -0.257 3.704 3.960 0.002 0.000 0.274 354 G HA3 -0.257 3.704 3.960 0.002 0.000 0.274 354 G C 0.866 175.639 174.900 -0.211 0.000 1.021 354 G CA 0.774 45.866 45.100 -0.012 0.000 0.798 354 G HN 1.518 nan 8.290 nan 0.000 0.507 355 G N -2.796 105.633 108.800 -0.619 0.000 2.147 355 G HA2 -0.182 3.779 3.960 0.002 0.000 0.244 355 G HA3 -0.182 3.779 3.960 0.002 0.000 0.244 355 G C 0.083 174.562 174.900 -0.702 0.000 1.005 355 G CA 0.802 45.123 45.100 -1.298 0.000 0.713 355 G HN 1.380 nan 8.290 nan 0.000 0.515 356 Y N -1.720 118.430 120.300 -0.250 0.000 2.536 356 Y HA 0.711 5.262 4.550 0.001 0.000 0.347 356 Y C 0.006 175.785 175.900 -0.202 0.000 1.000 356 Y CA -1.296 56.677 58.100 -0.212 0.000 1.051 356 Y CB 1.978 40.252 38.460 -0.309 0.000 1.259 356 Y HN 0.290 nan 8.280 nan 0.000 0.468 357 L N 2.943 124.076 121.223 -0.150 0.000 2.333 357 L HA 0.586 4.927 4.340 0.002 0.000 0.280 357 L C -2.067 174.558 176.870 -0.408 0.000 1.004 357 L CA -0.999 53.641 54.840 -0.334 0.000 0.820 357 L CB 0.539 42.399 42.059 -0.332 0.000 1.247 357 L HN 0.496 nan 8.230 nan 0.000 0.416 358 Y N 5.754 125.881 120.300 -0.288 0.000 2.335 358 Y HA 0.590 5.141 4.550 0.002 0.000 0.338 358 Y C -2.083 173.668 175.900 -0.247 0.000 0.977 358 Y CA -2.083 55.885 58.100 -0.220 0.000 1.114 358 Y CB 1.475 39.832 38.460 -0.172 0.000 1.182 358 Y HN 0.534 nan 8.280 nan 0.000 0.463 359 P HA 0.060 nan 4.420 nan 0.000 0.275 359 P C -0.860 176.407 177.300 -0.056 0.000 1.227 359 P CA -0.212 62.781 63.100 -0.179 0.000 0.781 359 P CB 1.036 32.598 31.700 -0.231 0.000 0.906 360 N N 1.403 120.059 118.700 -0.074 0.000 2.415 360 N HA 0.012 4.753 4.740 0.002 0.000 0.248 360 N C 0.527 176.124 175.510 0.144 0.000 1.271 360 N CA -0.141 52.926 53.050 0.029 0.000 0.913 360 N CB 0.446 38.954 38.487 0.035 0.000 1.129 360 N HN 0.433 nan 8.380 nan 0.000 0.444 361 D N 0.172 120.654 120.400 0.137 0.000 2.395 361 D HA 0.087 4.728 4.640 0.002 0.000 0.213 361 D C 0.874 177.221 176.300 0.079 0.000 1.110 361 D CA -0.027 54.082 54.000 0.180 0.000 0.835 361 D CB 0.297 41.204 40.800 0.178 0.000 0.965 361 D HN 0.535 nan 8.370 nan 0.000 0.505 362 G N 1.810 110.645 108.800 0.060 0.000 2.651 362 G HA2 0.287 4.248 3.960 0.002 0.000 0.260 362 G HA3 0.287 4.248 3.960 0.002 0.000 0.260 362 G C -2.552 172.340 174.900 -0.013 0.000 1.216 362 G CA -0.759 44.355 45.100 0.023 0.000 0.913 362 G HN -0.101 nan 8.290 nan 0.000 0.535 363 P HA 0.294 nan 4.420 nan 0.000 0.269 363 P C 0.985 178.236 177.300 -0.081 0.000 1.209 363 P CA 1.250 64.316 63.100 -0.057 0.000 0.776 363 P CB 0.826 32.507 31.700 -0.032 0.000 0.876 364 G N 1.642 110.361 108.800 -0.135 0.000 2.550 364 G HA2 -0.316 3.645 3.960 0.002 0.000 0.277 364 G HA3 -0.316 3.645 3.960 0.002 0.000 0.277 364 G C 0.718 175.479 174.900 -0.231 0.000 1.190 364 G CA 0.151 45.152 45.100 -0.164 0.000 0.971 364 G HN 0.488 nan 8.290 nan 0.000 0.559 365 L N 2.271 123.409 121.223 -0.142 0.000 2.551 365 L HA 0.319 4.660 4.340 0.002 0.000 0.228 365 L C 2.330 179.295 176.870 0.157 0.000 1.153 365 L CA 1.049 55.856 54.840 -0.056 0.000 0.851 365 L CB -0.606 41.450 42.059 -0.004 0.000 0.959 365 L HN 2.027 nan 8.230 nan 0.000 0.451 366 G N 0.876 109.712 108.800 0.061 0.000 2.221 366 G HA2 -0.249 3.712 3.960 0.002 0.000 0.265 366 G HA3 -0.249 3.712 3.960 0.002 0.000 0.265 366 G C 0.040 174.975 174.900 0.058 0.000 1.041 366 G CA -0.060 45.084 45.100 0.073 0.000 0.807 366 G HN 0.181 nan 8.290 nan 0.000 0.502 367 I N 0.040 120.635 120.570 0.041 0.000 2.474 367 I HA 0.451 4.622 4.170 0.002 0.000 0.294 367 I C -0.215 175.915 176.117 0.023 0.000 1.005 367 I CA -1.053 60.268 61.300 0.035 0.000 1.113 367 I CB 1.822 39.846 38.000 0.040 0.000 1.289 367 I HN 0.039 nan 8.210 nan 0.000 0.436 368 E N 6.383 126.596 120.200 0.022 0.000 2.155 368 E HA 0.432 4.783 4.350 0.002 0.000 0.264 368 E C -0.667 175.946 176.600 0.022 0.000 0.886 368 E CA -0.687 55.724 56.400 0.018 0.000 0.752 368 E CB 2.593 32.301 29.700 0.015 0.000 1.133 368 E HN 0.435 nan 8.360 nan 0.000 0.414 369 L N 2.756 123.992 121.223 0.021 0.000 2.397 369 L HA 0.136 4.477 4.340 0.002 0.000 0.271 369 L C 0.873 177.759 176.870 0.026 0.000 1.148 369 L CA -0.399 54.457 54.840 0.027 0.000 0.825 369 L CB 0.413 42.488 42.059 0.027 0.000 1.117 369 L HN 0.327 nan 8.230 nan 0.000 0.456 370 N N 2.977 121.695 118.700 0.029 0.000 2.555 370 N HA -0.014 4.727 4.740 0.002 0.000 0.244 370 N C 0.820 176.347 175.510 0.029 0.000 1.114 370 N CA -0.080 52.986 53.050 0.027 0.000 0.963 370 N CB 0.696 39.200 38.487 0.029 0.000 1.276 370 N HN 0.490 nan 8.380 nan 0.000 0.510 371 E N 2.371 122.587 120.200 0.027 0.000 2.070 371 E HA -0.243 4.108 4.350 0.002 0.000 0.197 371 E C 0.828 177.445 176.600 0.028 0.000 1.004 371 E CA 1.794 58.212 56.400 0.029 0.000 0.805 371 E CB -0.089 29.628 29.700 0.029 0.000 0.744 371 E HN 0.797 nan 8.360 nan 0.000 0.451 372 D N 0.552 120.967 120.400 0.025 0.000 2.178 372 D HA -0.157 4.484 4.640 0.002 0.000 0.202 372 D C 2.023 178.338 176.300 0.025 0.000 0.974 372 D CA 0.467 54.481 54.000 0.023 0.000 0.841 372 D CB -0.398 40.414 40.800 0.020 0.000 0.953 372 D HN 0.094 nan 8.370 nan 0.000 0.478 373 L N 0.677 121.917 121.223 0.028 0.000 2.093 373 L HA -0.053 4.288 4.340 0.002 0.000 0.208 373 L C 2.093 178.983 176.870 0.033 0.000 1.085 373 L CA 1.192 56.050 54.840 0.031 0.000 0.755 373 L CB -0.360 41.721 42.059 0.037 0.000 0.904 373 L HN 0.025 nan 8.230 nan 0.000 0.435 374 V N 0.082 120.016 119.914 0.034 0.000 2.287 374 V HA -0.313 3.808 4.120 0.002 0.000 0.248 374 V C 2.775 178.888 176.094 0.031 0.000 1.053 374 V CA 2.168 64.489 62.300 0.035 0.000 1.027 374 V CB -0.632 31.213 31.823 0.037 0.000 0.646 374 V HN 0.469 nan 8.190 nan 0.000 0.447 375 R N -0.463 120.054 120.500 0.029 0.000 2.105 375 R HA -0.133 4.208 4.340 0.002 0.000 0.239 375 R C 2.494 178.808 176.300 0.023 0.000 1.135 375 R CA 1.440 57.555 56.100 0.026 0.000 0.967 375 R CB -0.325 29.989 30.300 0.024 0.000 0.861 375 R HN 0.477 nan 8.270 nan 0.000 0.442 376 R N 0.309 120.823 120.500 0.023 0.000 2.148 376 R HA -0.031 4.310 4.340 0.002 0.000 0.227 376 R C 1.789 178.101 176.300 0.021 0.000 1.103 376 R CA 0.833 56.945 56.100 0.021 0.000 0.983 376 R CB -0.019 30.294 30.300 0.022 0.000 0.874 376 R HN 0.243 nan 8.270 nan 0.000 0.451 377 L N 0.928 122.165 121.223 0.024 0.000 2.592 377 L HA 0.124 4.465 4.340 0.002 0.000 0.227 377 L C 0.213 177.096 176.870 0.022 0.000 1.127 377 L CA -0.298 54.556 54.840 0.022 0.000 0.884 377 L CB 0.409 42.483 42.059 0.026 0.000 1.065 377 L HN -0.118 nan 8.230 nan 0.000 0.457 378 V N 0.959 120.886 119.914 0.022 0.000 2.617 378 V HA -0.102 4.019 4.120 0.002 0.000 0.304 378 V C 0.908 177.014 176.094 0.019 0.000 1.040 378 V CA 0.367 62.680 62.300 0.022 0.000 1.149 378 V CB 0.443 32.279 31.823 0.022 0.000 0.914 378 V HN 0.275 nan 8.190 nan 0.000 0.487 379 T N 8.594 123.159 114.554 0.019 0.000 2.871 379 T HA 0.085 4.436 4.350 0.002 0.000 0.296 379 T C -2.124 172.585 174.700 0.014 0.000 0.998 379 T CA -0.355 61.755 62.100 0.016 0.000 1.162 379 T CB 0.234 69.112 68.868 0.017 0.000 0.947 379 T HN 0.548 nan 8.240 nan 0.000 0.536 380 P HA 0.180 nan 4.420 nan 0.000 0.262 380 P C 1.080 178.387 177.300 0.011 0.000 1.182 380 P CA 0.841 63.948 63.100 0.011 0.000 0.761 380 P CB 0.249 31.956 31.700 0.010 0.000 0.795 381 G N 1.688 110.494 108.800 0.011 0.000 2.179 381 G HA2 -0.248 3.713 3.960 0.002 0.000 0.260 381 G HA3 -0.248 3.713 3.960 0.002 0.000 0.260 381 G C 0.092 174.999 174.900 0.011 0.000 0.977 381 G CA 0.022 45.128 45.100 0.010 0.000 0.641 381 G HN 0.546 nan 8.290 nan 0.000 0.533 382 K N -0.053 120.355 120.400 0.012 0.000 2.340 382 K HA 0.836 5.157 4.320 0.002 0.000 0.244 382 K C -0.180 176.429 176.600 0.014 0.000 0.973 382 K CA -0.161 56.134 56.287 0.013 0.000 0.828 382 K CB 2.285 34.794 32.500 0.015 0.000 1.226 382 K HN 0.645 nan 8.250 nan 0.000 0.437 383 A N 0.598 123.427 122.820 0.015 0.000 2.515 383 A HA 0.763 5.084 4.320 0.002 0.000 0.296 383 A C -1.159 176.437 177.584 0.019 0.000 1.094 383 A CA -0.754 51.292 52.037 0.016 0.000 0.718 383 A CB 1.484 20.491 19.000 0.012 0.000 1.307 383 A HN 0.728 nan 8.150 nan 0.000 0.408 384 A N 0.542 123.376 122.820 0.023 0.000 2.425 384 A HA 0.588 4.909 4.320 0.002 0.000 0.242 384 A C 0.480 178.078 177.584 0.024 0.000 1.077 384 A CA 0.052 52.106 52.037 0.029 0.000 0.781 384 A CB 0.130 19.151 19.000 0.035 0.000 1.020 384 A HN 0.899 nan 8.150 nan 0.000 0.494 385 R N 1.132 121.649 120.500 0.028 0.000 2.562 385 R HA 0.627 4.968 4.340 0.002 0.000 0.298 385 R C -1.775 174.541 176.300 0.027 0.000 0.961 385 R CA -0.385 55.727 56.100 0.021 0.000 0.881 385 R CB 1.540 31.852 30.300 0.019 0.000 1.159 385 R HN 0.504 nan 8.270 nan 0.000 0.450 386 V N 4.529 124.451 119.914 0.014 0.000 2.656 386 V HA 0.501 4.622 4.120 0.002 0.000 0.307 386 V C -0.828 175.267 176.094 0.001 0.000 1.051 386 V CA -0.771 61.535 62.300 0.010 0.000 0.893 386 V CB 2.098 33.914 31.823 -0.011 0.000 0.999 386 V HN 0.524 nan 8.190 nan 0.000 0.426 387 V N 3.332 123.251 119.914 0.008 0.000 2.588 387 V HA 0.759 4.880 4.120 0.002 0.000 0.304 387 V C 0.132 176.227 176.094 0.001 0.000 1.042 387 V CA -0.355 61.945 62.300 0.001 0.000 0.877 387 V CB 2.024 33.852 31.823 0.008 0.000 0.996 387 V HN 1.057 nan 8.190 nan 0.000 0.425 388 T N 0.000 114.548 114.554 -0.010 0.000 3.816 388 T HA 0.000 4.351 4.350 0.002 0.000 0.228 388 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 388 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 388 T HN 0.000 nan 8.240 nan 0.000 0.658