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 2f4n_1_A DATA FIRST_RESID 9 DATA SEQUENCE DDILDIITLT TDFGTNEGYV GAXKGRILNI LKKYNKDAKI IDISHEIKPF DATA SEQUENCE NIYHGAYVLL TAIPYFPPSV HVAVIDPTXX XXRKSIVIET KSGYYLVGPD DATA SEQUENCE NGLFTYVAEK LGIKRIIKID EERXXXXXXX XGRDVYAVVG AEILINNGYD DATA SEQUENCE GEELDEXVKI DETKKRVIHI DRFGNIITNI KXXXXTFKXX XTIXIKIRHK DATA SEQUENCE NGIEKIIKCK FVKSYFEEKN NFICLINSEG FLEISKFXDN ASKLLNVDYL DATA SEQUENCE DEIEIE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.297 176.300 -0.004 0.000 2.045 9 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 9 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 10 D N 1.850 122.250 120.400 0.001 0.000 2.395 10 D HA 0.109 4.749 4.640 -0.000 0.000 0.226 10 D C 0.270 176.573 176.300 0.004 0.000 1.146 10 D CA -0.221 53.782 54.000 0.006 0.000 0.830 10 D CB 0.399 41.207 40.800 0.013 0.000 0.958 10 D HN 0.162 nan 8.370 nan 0.000 0.501 11 I N 0.938 121.506 120.570 -0.005 0.000 2.404 11 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 11 I C -0.688 175.417 176.117 -0.019 0.000 0.992 11 I CA -1.213 60.081 61.300 -0.010 0.000 1.149 11 I CB 1.565 39.560 38.000 -0.009 0.000 1.315 11 I HN -0.075 nan 8.210 nan 0.000 0.446 12 L N 7.852 129.057 121.223 -0.029 0.000 2.369 12 L HA 0.282 4.622 4.340 -0.000 0.000 0.279 12 L C 0.308 177.154 176.870 -0.040 0.000 1.108 12 L CA -0.079 54.736 54.840 -0.042 0.000 0.852 12 L CB 0.263 42.279 42.059 -0.070 0.000 1.169 12 L HN 0.702 nan 8.230 nan 0.000 0.452 13 D N 2.795 123.177 120.400 -0.031 0.000 2.489 13 D HA 0.153 4.793 4.640 -0.000 0.000 0.231 13 D C 0.416 176.708 176.300 -0.012 0.000 1.114 13 D CA 0.162 54.152 54.000 -0.017 0.000 0.842 13 D CB 0.697 41.494 40.800 -0.004 0.000 1.133 13 D HN 0.274 nan 8.370 nan 0.000 0.506 14 I N 0.930 121.486 120.570 -0.023 0.000 2.603 14 I HA 0.483 4.652 4.170 -0.000 0.000 0.300 14 I C -0.755 175.295 176.117 -0.112 0.000 1.017 14 I CA -1.203 60.086 61.300 -0.018 0.000 1.098 14 I CB 2.896 40.935 38.000 0.065 0.000 1.279 14 I HN -0.139 nan 8.210 nan 0.000 0.437 15 I N 4.281 124.784 120.570 -0.112 0.000 2.586 15 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 15 I C -0.347 175.673 176.117 -0.162 0.000 1.147 15 I CA 0.006 61.194 61.300 -0.186 0.000 1.047 15 I CB 1.884 39.825 38.000 -0.098 0.000 1.244 15 I HN 0.747 nan 8.210 nan 0.000 0.429 16 T N 5.376 119.758 114.554 -0.287 0.000 2.952 16 T HA 0.761 5.110 4.350 -0.000 0.000 0.286 16 T C -0.621 174.034 174.700 -0.075 0.000 1.024 16 T CA -0.783 61.220 62.100 -0.162 0.000 1.029 16 T CB 1.798 70.516 68.868 -0.250 0.000 1.094 16 T HN 0.447 nan 8.240 nan 0.000 0.515 17 L N 0.933 122.128 121.223 -0.045 0.000 2.436 17 L HA 0.612 4.951 4.340 -0.000 0.000 0.268 17 L C -0.600 176.159 176.870 -0.185 0.000 0.974 17 L CA -0.843 53.974 54.840 -0.037 0.000 0.826 17 L CB 2.714 44.835 42.059 0.104 0.000 1.291 17 L HN 0.803 nan 8.230 nan 0.000 0.406 18 T N 0.873 115.301 114.554 -0.210 0.000 2.937 18 T HA 0.652 5.002 4.350 -0.000 0.000 0.297 18 T C -0.330 174.161 174.700 -0.348 0.000 0.991 18 T CA -0.583 61.323 62.100 -0.324 0.000 0.990 18 T CB 1.856 70.584 68.868 -0.234 0.000 0.991 18 T HN 0.796 nan 8.240 nan 0.000 0.440 19 T N -0.989 113.341 114.554 -0.374 0.000 2.787 19 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 19 T C -0.994 173.507 174.700 -0.333 0.000 1.221 19 T CA -0.847 60.962 62.100 -0.485 0.000 1.006 19 T CB 1.926 70.227 68.868 -0.943 0.000 1.328 19 T HN 0.403 nan 8.240 nan 0.000 0.509 20 D N -0.126 120.075 120.400 -0.330 0.000 2.559 20 D HA 0.194 4.834 4.640 -0.000 0.000 0.234 20 D C 0.494 176.850 176.300 0.093 0.000 1.226 20 D CA -0.559 53.359 54.000 -0.136 0.000 0.830 20 D CB -0.354 40.324 40.800 -0.203 0.000 1.028 20 D HN 0.332 nan 8.370 nan 0.000 0.492 21 F N 2.032 121.980 119.950 -0.004 0.000 2.293 21 F HA 0.301 4.828 4.527 -0.000 0.000 0.297 21 F C 2.038 177.873 175.800 0.059 0.000 1.089 21 F CA 0.579 58.606 58.000 0.045 0.000 1.377 21 F CB -0.898 38.160 39.000 0.098 0.000 1.051 21 F HN 0.289 nan 8.300 nan 0.000 0.511 22 G N -0.023 108.919 108.800 0.238 0.000 2.782 22 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.228 22 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.228 22 G C 0.493 175.462 174.900 0.114 0.000 1.372 22 G CA 0.009 45.195 45.100 0.143 0.000 0.862 22 G HN 0.297 nan 8.290 nan 0.000 0.547 23 T N -1.551 113.039 114.554 0.061 0.000 3.044 23 T HA 0.220 4.570 4.350 -0.000 0.000 0.260 23 T C 1.620 176.311 174.700 -0.015 0.000 1.019 23 T CA 0.798 62.907 62.100 0.016 0.000 0.921 23 T CB 0.272 69.152 68.868 0.020 0.000 1.053 23 T HN 0.683 nan 8.240 nan 0.000 0.533 24 N N 1.138 119.833 118.700 -0.009 0.000 2.223 24 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 24 N C 0.273 175.726 175.510 -0.095 0.000 1.016 24 N CA 1.125 54.153 53.050 -0.035 0.000 0.863 24 N CB 0.293 38.771 38.487 -0.015 0.000 0.983 24 N HN 0.397 nan 8.380 nan 0.000 0.429 25 E N -1.828 118.282 120.200 -0.150 0.000 2.601 25 E HA 0.469 4.819 4.350 -0.000 0.000 0.250 25 E C 0.304 176.705 176.600 -0.331 0.000 1.099 25 E CA -0.459 55.731 56.400 -0.351 0.000 0.968 25 E CB 0.805 30.078 29.700 -0.711 0.000 1.290 25 E HN 0.155 nan 8.360 nan 0.000 0.505 26 G N -0.637 107.876 108.800 -0.477 0.000 3.690 26 G HA2 0.034 3.994 3.960 -0.000 0.000 0.283 26 G HA3 0.034 3.994 3.960 -0.000 0.000 0.283 26 G C -0.062 174.727 174.900 -0.185 0.000 1.057 26 G CA -0.142 44.801 45.100 -0.261 0.000 0.821 26 G HN 0.264 nan 8.290 nan 0.000 0.526 27 Y N 0.377 120.624 120.300 -0.089 0.000 2.242 27 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 27 Y C 2.683 178.605 175.900 0.037 0.000 1.137 27 Y CA 0.486 58.513 58.100 -0.122 0.000 1.181 27 Y CB -0.644 37.553 38.460 -0.438 0.000 0.989 27 Y HN 0.119 nan 8.280 nan 0.000 0.527 28 V N -0.257 119.785 119.914 0.213 0.000 2.295 28 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 28 V C 2.568 178.678 176.094 0.027 0.000 1.049 28 V CA 1.970 64.312 62.300 0.071 0.000 1.024 28 V CB -1.407 30.249 31.823 -0.278 0.000 0.648 28 V HN 0.539 nan 8.190 nan 0.000 0.447 29 G N -0.258 108.543 108.800 0.001 0.000 2.440 29 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 29 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 29 G C 0.971 175.890 174.900 0.032 0.000 1.154 29 G CA 0.782 45.885 45.100 0.004 0.000 0.767 29 G HN 0.683 nan 8.290 nan 0.000 0.552 33 G N 2.030 110.858 108.800 0.046 0.000 2.421 33 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 33 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 33 G C 1.381 176.307 174.900 0.042 0.000 1.171 33 G CA 1.333 46.456 45.100 0.038 0.000 0.775 33 G HN 0.159 nan 8.290 nan 0.000 0.543 34 R N -0.010 120.520 120.500 0.051 0.000 2.092 34 R HA 0.082 4.422 4.340 -0.000 0.000 0.231 34 R C 2.512 178.846 176.300 0.056 0.000 1.119 34 R CA 0.898 57.029 56.100 0.052 0.000 0.970 34 R CB -0.302 30.032 30.300 0.057 0.000 0.864 34 R HN 0.429 nan 8.270 nan 0.000 0.440 35 I N 0.539 121.143 120.570 0.057 0.000 2.142 35 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 35 I C 1.892 178.041 176.117 0.053 0.000 1.078 35 I CA 0.854 62.187 61.300 0.054 0.000 1.343 35 I CB -0.252 37.777 38.000 0.049 0.000 1.046 35 I HN 0.192 nan 8.210 nan 0.000 0.405 36 L N 0.662 121.914 121.223 0.047 0.000 2.042 36 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 36 L C 2.190 179.087 176.870 0.045 0.000 1.076 36 L CA 1.780 56.646 54.840 0.043 0.000 0.749 36 L CB -1.512 40.568 42.059 0.035 0.000 0.893 36 L HN 0.351 nan 8.230 nan 0.000 0.432 37 N N -0.458 118.268 118.700 0.044 0.000 2.104 37 N HA -0.203 4.536 4.740 -0.000 0.000 0.190 37 N C 1.976 177.520 175.510 0.056 0.000 1.024 37 N CA 1.221 54.294 53.050 0.038 0.000 0.853 37 N CB 0.031 38.539 38.487 0.034 0.000 1.008 37 N HN 0.306 nan 8.380 nan 0.000 0.424 38 I N 0.440 121.064 120.570 0.090 0.000 2.233 38 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 38 I C 1.885 178.145 176.117 0.238 0.000 1.093 38 I CA 0.491 61.893 61.300 0.170 0.000 1.380 38 I CB -0.113 37.979 38.000 0.155 0.000 1.067 38 I HN 0.171 nan 8.210 nan 0.000 0.413 39 L N 0.896 122.207 121.223 0.147 0.000 2.127 39 L HA -0.219 4.120 4.340 -0.000 0.000 0.211 39 L C 2.379 179.324 176.870 0.125 0.000 1.089 39 L CA 1.760 56.681 54.840 0.135 0.000 0.757 39 L CB -0.842 41.260 42.059 0.071 0.000 0.899 39 L HN 0.163 nan 8.230 nan 0.000 0.434 40 K N -0.260 120.185 120.400 0.075 0.000 2.076 40 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 40 K C 1.997 178.583 176.600 -0.022 0.000 1.051 40 K CA 0.932 57.235 56.287 0.028 0.000 0.949 40 K CB -0.027 32.478 32.500 0.009 0.000 0.726 40 K HN 0.035 nan 8.250 nan 0.000 0.443 41 K N -0.488 119.867 120.400 -0.076 0.000 2.585 41 K HA -0.142 4.178 4.320 -0.000 0.000 0.194 41 K C -0.276 175.917 176.600 -0.678 0.000 1.037 41 K CA 0.997 57.087 56.287 -0.327 0.000 0.964 41 K CB 0.133 32.420 32.500 -0.355 0.000 0.787 41 K HN 0.258 nan 8.250 nan 0.000 0.488 42 Y N 0.020 120.320 120.300 -0.000 0.000 2.888 42 Y HA 0.074 4.624 4.550 -0.000 0.000 0.260 42 Y C -0.435 175.463 175.900 -0.002 0.000 1.113 42 Y CA -0.947 57.151 58.100 -0.002 0.000 1.237 42 Y CB -0.033 38.425 38.460 -0.003 0.000 1.307 42 Y HN 0.136 nan 8.280 nan 0.000 0.580 43 N N 0.527 119.274 118.700 0.079 0.000 2.702 43 N HA -0.272 4.468 4.740 -0.000 0.000 0.261 43 N C -0.434 175.117 175.510 0.069 0.000 0.965 43 N CA 0.689 53.772 53.050 0.055 0.000 0.795 43 N CB -0.577 37.928 38.487 0.030 0.000 0.909 43 N HN 0.332 nan 8.380 nan 0.000 0.546 44 K N 1.216 121.667 120.400 0.086 0.000 2.240 44 K HA 0.331 4.651 4.320 -0.000 0.000 0.271 44 K C -1.177 175.447 176.600 0.040 0.000 1.018 44 K CA -0.816 55.506 56.287 0.060 0.000 0.874 44 K CB 0.953 33.490 32.500 0.061 0.000 1.098 44 K HN 0.245 nan 8.250 nan 0.000 0.458 45 D N 2.970 123.386 120.400 0.026 0.000 2.280 45 D HA 0.585 5.225 4.640 -0.000 0.000 0.243 45 D C -1.413 174.895 176.300 0.015 0.000 1.129 45 D CA -0.198 53.815 54.000 0.021 0.000 0.848 45 D CB 0.970 41.781 40.800 0.018 0.000 1.107 45 D HN 0.605 nan 8.370 nan 0.000 0.471 46 A N 3.531 126.360 122.820 0.016 0.000 2.572 46 A HA 0.555 4.875 4.320 -0.000 0.000 0.295 46 A C -0.828 176.768 177.584 0.019 0.000 1.072 46 A CA -0.927 51.116 52.037 0.011 0.000 0.691 46 A CB 1.363 20.363 19.000 0.001 0.000 1.291 46 A HN 0.505 nan 8.150 nan 0.000 0.404 47 K N 0.812 121.226 120.400 0.023 0.000 2.143 47 K HA 0.635 4.955 4.320 -0.000 0.000 0.272 47 K C -1.111 175.513 176.600 0.040 0.000 1.001 47 K CA -0.147 56.162 56.287 0.036 0.000 0.915 47 K CB 1.237 33.765 32.500 0.047 0.000 1.047 47 K HN 0.580 nan 8.250 nan 0.000 0.458 48 I N 4.964 125.563 120.570 0.048 0.000 2.355 48 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 48 I C -0.544 175.619 176.117 0.077 0.000 0.999 48 I CA -0.777 60.553 61.300 0.050 0.000 1.163 48 I CB 1.036 39.066 38.000 0.049 0.000 1.316 48 I HN 0.311 nan 8.210 nan 0.000 0.454 49 I N 4.708 125.334 120.570 0.093 0.000 2.493 49 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 49 I C -0.288 175.892 176.117 0.106 0.000 0.998 49 I CA -0.614 60.768 61.300 0.136 0.000 1.137 49 I CB 1.719 39.880 38.000 0.270 0.000 1.310 49 I HN 0.425 nan 8.210 nan 0.000 0.445 50 D N 5.523 125.988 120.400 0.109 0.000 2.198 50 D HA 0.411 5.051 4.640 -0.000 0.000 0.245 50 D C 1.116 177.421 176.300 0.008 0.000 1.079 50 D CA -0.266 53.764 54.000 0.051 0.000 0.854 50 D CB 2.747 43.622 40.800 0.124 0.000 1.148 50 D HN 0.339 nan 8.370 nan 0.000 0.456 51 I N 0.185 120.698 120.570 -0.095 0.000 2.512 51 I HA -0.035 4.135 4.170 -0.000 0.000 0.247 51 I C 0.947 176.991 176.117 -0.121 0.000 1.094 51 I CA 0.626 61.898 61.300 -0.047 0.000 1.427 51 I CB 0.404 38.368 38.000 -0.060 0.000 1.149 51 I HN 0.212 nan 8.210 nan 0.000 0.438 52 S N -1.389 114.128 115.700 -0.306 0.000 2.580 52 S HA 0.338 4.808 4.470 -0.000 0.000 0.281 52 S C -0.624 173.646 174.600 -0.551 0.000 1.129 52 S CA -0.601 57.423 58.200 -0.293 0.000 0.862 52 S CB 0.711 63.813 63.200 -0.163 0.000 1.090 52 S HN 0.237 nan 8.310 nan 0.000 0.451 53 H N 1.590 120.623 119.070 -0.061 0.000 3.078 53 H HA 0.337 4.893 4.556 -0.000 0.000 0.263 53 H C -0.149 175.144 175.328 -0.058 0.000 1.177 53 H CA -0.134 55.866 56.048 -0.080 0.000 1.128 53 H CB 0.815 30.564 29.762 -0.021 0.000 1.623 53 H HN 0.512 nan 8.280 nan 0.000 0.592 54 E N 1.151 121.357 120.200 0.010 0.000 2.423 54 E HA 0.130 4.480 4.350 -0.000 0.000 0.198 54 E C 0.499 177.094 176.600 -0.008 0.000 1.038 54 E CA -0.232 56.185 56.400 0.029 0.000 1.011 54 E CB 0.617 30.354 29.700 0.062 0.000 1.118 54 E HN 0.259 nan 8.360 nan 0.000 0.451 55 I N 1.444 121.912 120.570 -0.170 0.000 2.588 55 I HA -0.011 4.159 4.170 -0.000 0.000 0.283 55 I C 0.909 176.975 176.117 -0.085 0.000 1.119 55 I CA -0.267 60.795 61.300 -0.396 0.000 1.419 55 I CB 0.191 37.909 38.000 -0.471 0.000 1.394 55 I HN -0.229 nan 8.210 nan 0.000 0.562 56 K N 7.213 127.723 120.400 0.183 0.000 2.447 56 K HA 0.085 4.405 4.320 -0.000 0.000 0.281 56 K C -2.263 174.303 176.600 -0.057 0.000 1.031 56 K CA -1.042 55.303 56.287 0.096 0.000 1.019 56 K CB -0.144 32.433 32.500 0.127 0.000 0.918 56 K HN 0.313 nan 8.250 nan 0.000 0.476 57 P HA -0.162 nan 4.420 nan 0.000 0.257 57 P C -0.616 176.493 177.300 -0.319 0.000 1.153 57 P CA 0.710 63.561 63.100 -0.414 0.000 0.762 57 P CB 0.055 31.506 31.700 -0.415 0.000 0.743 58 F N -0.072 119.862 119.950 -0.027 0.000 2.825 58 F HA -0.253 4.273 4.527 -0.000 0.000 0.358 58 F C 0.866 176.612 175.800 -0.089 0.000 0.639 58 F CA 0.582 58.550 58.000 -0.052 0.000 1.153 58 F CB -2.151 36.833 39.000 -0.028 0.000 1.610 58 F HN 0.325 nan 8.300 nan 0.000 0.305 59 N N 2.148 120.851 118.700 0.004 0.000 2.555 59 N HA 0.270 5.010 4.740 -0.000 0.000 0.244 59 N C 1.178 176.605 175.510 -0.138 0.000 1.114 59 N CA 0.259 53.269 53.050 -0.067 0.000 0.963 59 N CB 0.034 38.421 38.487 -0.167 0.000 1.276 59 N HN 0.540 nan 8.380 nan 0.000 0.510 60 I N 0.573 120.989 120.570 -0.257 0.000 2.830 60 I HA -0.098 4.072 4.170 -0.000 0.000 0.263 60 I C 0.512 176.375 176.117 -0.423 0.000 1.230 60 I CA 0.773 61.834 61.300 -0.399 0.000 1.480 60 I CB -0.259 37.432 38.000 -0.514 0.000 1.095 60 I HN 0.189 nan 8.210 nan 0.000 0.455 61 Y N 0.846 121.129 120.300 -0.028 0.000 2.286 61 Y HA -0.135 4.415 4.550 -0.000 0.000 0.293 61 Y C 2.758 178.806 175.900 0.246 0.000 1.124 61 Y CA 1.854 60.019 58.100 0.108 0.000 1.178 61 Y CB -0.962 37.623 38.460 0.208 0.000 1.010 61 Y HN 0.318 nan 8.280 nan 0.000 0.536 62 H N -0.617 118.543 119.070 0.151 0.000 2.326 62 H HA -0.104 4.451 4.556 -0.000 0.000 0.301 62 H C 2.451 177.823 175.328 0.073 0.000 1.081 62 H CA 0.836 57.005 56.048 0.201 0.000 1.334 62 H CB -0.301 29.500 29.762 0.065 0.000 1.385 62 H HN 0.398 nan 8.280 nan 0.000 0.504 63 G N 0.414 109.179 108.800 -0.060 0.000 2.459 63 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 63 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 63 G C 1.899 176.736 174.900 -0.106 0.000 1.183 63 G CA 1.012 45.992 45.100 -0.201 0.000 0.776 63 G HN 0.573 nan 8.290 nan 0.000 0.552 64 A N -0.157 122.596 122.820 -0.111 0.000 1.917 64 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 64 A C 2.262 179.945 177.584 0.165 0.000 1.182 64 A CA 1.937 53.898 52.037 -0.127 0.000 0.633 64 A CB -0.715 18.041 19.000 -0.405 0.000 0.819 64 A HN 0.526 nan 8.150 nan 0.000 0.448 65 Y N -0.226 120.176 120.300 0.170 0.000 2.263 65 Y HA -0.082 4.468 4.550 -0.000 0.000 0.292 65 Y C 2.392 178.320 175.900 0.047 0.000 1.130 65 Y CA 1.636 59.833 58.100 0.162 0.000 1.179 65 Y CB -0.035 38.417 38.460 -0.014 0.000 0.998 65 Y HN 0.079 nan 8.280 nan 0.000 0.532 66 V N 0.144 120.142 119.914 0.140 0.000 2.379 66 V HA -0.298 3.822 4.120 -0.000 0.000 0.245 66 V C 2.297 178.391 176.094 -0.001 0.000 1.044 66 V CA 1.871 64.203 62.300 0.053 0.000 1.036 66 V CB -0.589 31.229 31.823 -0.009 0.000 0.664 66 V HN 0.411 nan 8.190 nan 0.000 0.453 67 L N -0.705 120.509 121.223 -0.014 0.000 2.046 67 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 67 L C 2.463 179.335 176.870 0.002 0.000 1.077 67 L CA 1.420 56.251 54.840 -0.016 0.000 0.747 67 L CB -0.654 41.402 42.059 -0.006 0.000 0.896 67 L HN 0.357 nan 8.230 nan 0.000 0.432 68 L N -0.524 120.713 121.223 0.023 0.000 2.046 68 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 68 L C 2.388 179.267 176.870 0.014 0.000 1.077 68 L CA 2.068 56.924 54.840 0.027 0.000 0.747 68 L CB -0.691 41.401 42.059 0.055 0.000 0.896 68 L HN 0.120 nan 8.230 nan 0.000 0.432 69 T N -0.568 113.963 114.554 -0.040 0.000 2.867 69 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 69 T C 1.661 176.442 174.700 0.134 0.000 1.057 69 T CA 1.174 63.286 62.100 0.019 0.000 1.136 69 T CB -0.203 68.634 68.868 -0.052 0.000 0.874 69 T HN 0.539 nan 8.240 nan 0.000 0.466 70 A N 0.403 123.307 122.820 0.141 0.000 1.984 70 A HA 0.364 4.684 4.320 -0.000 0.000 0.203 70 A C 2.122 179.951 177.584 0.408 0.000 1.292 70 A CA -0.056 52.128 52.037 0.245 0.000 0.782 70 A CB -0.299 18.820 19.000 0.198 0.000 0.924 70 A HN 0.386 nan 8.150 nan 0.000 0.475 71 I N 0.597 121.260 120.570 0.155 0.000 2.163 71 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 71 I C -0.731 175.488 176.117 0.170 0.000 1.085 71 I CA 1.518 62.816 61.300 -0.003 0.000 1.347 71 I CB -1.188 36.582 38.000 -0.382 0.000 1.044 71 I HN 0.184 nan 8.210 nan 0.000 0.408 72 P HA -0.187 nan 4.420 nan 0.000 0.220 72 P C 1.000 178.289 177.300 -0.018 0.000 1.144 72 P CA 1.517 64.571 63.100 -0.078 0.000 0.800 72 P CB -0.138 31.445 31.700 -0.194 0.000 0.772 73 Y N -3.212 117.213 120.300 0.207 0.000 2.511 73 Y HA 0.144 4.694 4.550 -0.000 0.000 0.279 73 Y C 1.066 177.082 175.900 0.194 0.000 1.157 73 Y CA -0.162 58.037 58.100 0.165 0.000 1.300 73 Y CB -0.701 37.811 38.460 0.087 0.000 1.052 73 Y HN -0.152 nan 8.280 nan 0.000 0.529 74 F N 2.400 122.534 119.950 0.306 0.000 2.370 74 F HA 0.339 4.866 4.527 -0.000 0.000 0.324 74 F C -1.728 174.218 175.800 0.243 0.000 1.116 74 F CA -2.796 55.370 58.000 0.277 0.000 1.123 74 F CB 0.191 39.414 39.000 0.372 0.000 1.238 74 F HN -0.193 nan 8.300 nan 0.000 0.536 75 P HA 0.242 nan 4.420 nan 0.000 0.278 75 P C -2.792 174.355 177.300 -0.255 0.000 1.266 75 P CA -1.964 61.169 63.100 0.053 0.000 0.807 75 P CB 0.309 32.025 31.700 0.027 0.000 1.094 76 P HA -0.051 nan 4.420 nan 0.000 0.259 76 P C -0.236 176.814 177.300 -0.416 0.000 1.155 76 P CA 1.460 64.002 63.100 -0.930 0.000 0.759 76 P CB -0.113 31.343 31.700 -0.408 0.000 0.753 77 S N 0.960 116.471 115.700 -0.316 0.000 2.636 77 S HA 0.445 4.915 4.470 -0.000 0.000 0.266 77 S C -0.841 173.732 174.600 -0.046 0.000 1.147 77 S CA -0.981 57.152 58.200 -0.111 0.000 0.815 77 S CB 0.426 63.554 63.200 -0.120 0.000 1.119 77 S HN 0.064 nan 8.310 nan 0.000 0.470 78 V N 2.226 122.024 119.914 -0.192 0.000 2.607 78 V HA 0.493 4.613 4.120 -0.000 0.000 0.289 78 V C -0.485 175.329 176.094 -0.467 0.000 1.053 78 V CA -0.171 62.043 62.300 -0.144 0.000 0.996 78 V CB 0.800 32.550 31.823 -0.120 0.000 0.995 78 V HN 0.899 nan 8.190 nan 0.000 0.476 79 H N 2.561 121.606 119.070 -0.040 0.000 3.078 79 H HA 0.352 4.908 4.556 -0.000 0.000 0.319 79 H C -1.154 174.167 175.328 -0.011 0.000 0.995 79 H CA -0.436 55.571 56.048 -0.068 0.000 1.417 79 H CB 1.917 31.622 29.762 -0.096 0.000 1.598 79 H HN 0.398 nan 8.280 nan 0.000 0.515 80 V N 2.563 122.514 119.914 0.061 0.000 2.406 80 V HA 0.484 4.604 4.120 -0.000 0.000 0.272 80 V C 0.421 176.528 176.094 0.020 0.000 1.043 80 V CA -0.487 61.852 62.300 0.064 0.000 0.915 80 V CB 1.061 32.910 31.823 0.045 0.000 0.988 80 V HN 0.850 nan 8.190 nan 0.000 0.466 81 A N 5.063 127.879 122.820 -0.007 0.000 2.332 81 A HA 0.784 5.104 4.320 -0.000 0.000 0.300 81 A C -0.883 176.444 177.584 -0.430 0.000 1.153 81 A CA -0.467 51.439 52.037 -0.219 0.000 0.764 81 A CB 1.517 20.338 19.000 -0.298 0.000 1.174 81 A HN 0.641 nan 8.150 nan 0.000 0.467 82 V N 4.078 123.745 119.914 -0.412 0.000 2.305 82 V HA 0.506 4.625 4.120 -0.000 0.000 0.275 82 V C -0.983 174.901 176.094 -0.350 0.000 1.020 82 V CA -0.040 62.017 62.300 -0.405 0.000 0.811 82 V CB 0.306 31.981 31.823 -0.246 0.000 1.031 82 V HN 0.710 nan 8.190 nan 0.000 0.439 83 I N 3.862 124.255 120.570 -0.295 0.000 2.571 83 I HA 0.610 4.780 4.170 -0.000 0.000 0.286 83 I C -1.184 174.850 176.117 -0.138 0.000 1.134 83 I CA -0.051 61.125 61.300 -0.208 0.000 1.052 83 I CB 2.250 40.090 38.000 -0.267 0.000 1.237 83 I HN 0.666 nan 8.210 nan 0.000 0.435 84 D N 7.502 127.912 120.400 0.016 0.000 2.414 84 D HA 0.245 4.885 4.640 -0.000 0.000 0.187 84 D C -2.780 173.619 176.300 0.164 0.000 1.255 84 D CA -0.803 53.224 54.000 0.045 0.000 0.825 84 D CB 2.197 42.997 40.800 -0.000 0.000 1.912 84 D HN 0.179 nan 8.370 nan 0.000 0.530 85 P HA 0.167 nan 4.420 nan 0.000 0.230 85 P C -0.311 176.960 177.300 -0.049 0.000 1.791 85 P CA 0.109 63.195 63.100 -0.023 0.000 1.020 85 P CB -0.325 31.296 31.700 -0.131 0.000 1.977 92 K N 1.591 122.020 120.400 0.048 0.000 2.382 92 K HA 0.396 4.716 4.320 -0.000 0.000 0.286 92 K C -0.184 176.476 176.600 0.100 0.000 1.062 92 K CA 0.310 56.633 56.287 0.059 0.000 1.000 92 K CB -0.301 32.226 32.500 0.045 0.000 0.954 92 K HN 0.403 nan 8.250 nan 0.000 0.470 93 S N 0.798 116.568 115.700 0.117 0.000 2.568 93 S HA 0.858 5.328 4.470 -0.000 0.000 0.302 93 S C -0.079 174.619 174.600 0.164 0.000 1.082 93 S CA -0.552 57.769 58.200 0.202 0.000 1.009 93 S CB 0.653 63.974 63.200 0.201 0.000 1.069 93 S HN 0.829 nan 8.310 nan 0.000 0.500 94 I N -1.877 118.809 120.570 0.193 0.000 3.093 94 I HA 0.776 4.946 4.170 -0.000 0.000 0.308 94 I C -1.604 174.567 176.117 0.090 0.000 1.303 94 I CA -1.261 60.117 61.300 0.130 0.000 0.975 94 I CB 1.864 39.931 38.000 0.111 0.000 1.286 94 I HN 0.304 nan 8.210 nan 0.000 0.459 95 V N 3.898 123.827 119.914 0.024 0.000 2.540 95 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 95 V C -0.287 175.796 176.094 -0.017 0.000 1.035 95 V CA -0.382 61.887 62.300 -0.051 0.000 0.873 95 V CB 1.918 33.621 31.823 -0.199 0.000 0.992 95 V HN 0.499 nan 8.190 nan 0.000 0.428 96 I N 3.762 124.267 120.570 -0.109 0.000 2.418 96 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 96 I C -0.096 175.867 176.117 -0.256 0.000 1.008 96 I CA -0.379 60.828 61.300 -0.155 0.000 1.104 96 I CB 1.933 39.800 38.000 -0.222 0.000 1.264 96 I HN 0.707 nan 8.210 nan 0.000 0.438 97 E N 5.862 125.887 120.200 -0.291 0.000 2.174 97 E HA 0.354 4.703 4.350 -0.000 0.000 0.282 97 E C -0.310 176.098 176.600 -0.320 0.000 0.992 97 E CA -0.547 55.515 56.400 -0.564 0.000 0.803 97 E CB 1.231 30.605 29.700 -0.543 0.000 1.090 97 E HN 0.671 nan 8.360 nan 0.000 0.396 98 T N 1.192 115.577 114.554 -0.281 0.000 2.824 98 T HA 0.352 4.702 4.350 -0.000 0.000 0.277 98 T C 1.469 176.113 174.700 -0.094 0.000 0.975 98 T CA 0.067 62.074 62.100 -0.155 0.000 0.966 98 T CB 1.304 70.089 68.868 -0.139 0.000 1.054 98 T HN 0.524 nan 8.240 nan 0.000 0.533 99 K N 0.743 121.108 120.400 -0.059 0.000 2.020 99 K HA -0.063 4.256 4.320 -0.000 0.000 0.212 99 K C 2.342 178.952 176.600 0.016 0.000 1.050 99 K CA 2.247 58.519 56.287 -0.025 0.000 0.929 99 K CB -1.607 30.878 32.500 -0.024 0.000 0.714 99 K HN 0.652 nan 8.250 nan 0.000 0.443 100 S N -0.629 115.117 115.700 0.076 0.000 2.786 100 S HA 0.380 4.850 4.470 -0.000 0.000 0.223 100 S C 1.439 176.125 174.600 0.142 0.000 0.956 100 S CA 0.434 58.716 58.200 0.138 0.000 0.961 100 S CB -0.300 63.043 63.200 0.238 0.000 0.784 100 S HN 1.266 nan 8.310 nan 0.000 0.519 101 G N 0.321 109.169 108.800 0.081 0.000 2.176 101 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 101 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 101 G C -0.026 174.901 174.900 0.045 0.000 0.979 101 G CA -0.326 44.795 45.100 0.035 0.000 0.641 101 G HN 0.488 nan 8.290 nan 0.000 0.530 102 Y N -0.531 119.718 120.300 -0.084 0.000 2.426 102 Y HA 0.528 5.078 4.550 -0.000 0.000 0.344 102 Y C 0.595 176.387 175.900 -0.180 0.000 1.256 102 Y CA 0.055 58.150 58.100 -0.008 0.000 1.451 102 Y CB 0.381 38.824 38.460 -0.027 0.000 1.342 102 Y HN 0.174 nan 8.280 nan 0.000 0.600 103 Y N 1.544 121.935 120.300 0.151 0.000 2.346 103 Y HA 0.461 5.011 4.550 -0.000 0.000 0.332 103 Y C -0.935 174.920 175.900 -0.076 0.000 0.985 103 Y CA -0.837 57.263 58.100 0.001 0.000 1.112 103 Y CB 1.172 39.616 38.460 -0.027 0.000 1.170 103 Y HN 0.267 nan 8.280 nan 0.000 0.447 104 L N 5.103 126.206 121.223 -0.199 0.000 2.280 104 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 104 L C -0.877 175.686 176.870 -0.512 0.000 1.023 104 L CA -1.030 53.426 54.840 -0.639 0.000 0.819 104 L CB 1.074 42.306 42.059 -1.378 0.000 1.212 104 L HN 0.280 nan 8.230 nan 0.000 0.420 105 V N 2.437 122.250 119.914 -0.168 0.000 2.417 105 V HA 0.960 5.079 4.120 -0.000 0.000 0.291 105 V C 0.460 176.720 176.094 0.276 0.000 1.024 105 V CA -0.244 62.096 62.300 0.066 0.000 0.861 105 V CB 1.221 33.080 31.823 0.060 0.000 0.985 105 V HN 1.005 nan 8.190 nan 0.000 0.436 106 G N 5.451 114.395 108.800 0.240 0.000 2.317 106 G HA2 0.420 4.380 3.960 -0.000 0.000 0.293 106 G HA3 0.420 4.380 3.960 -0.000 0.000 0.293 106 G C -3.480 171.365 174.900 -0.090 0.000 1.287 106 G CA -0.678 44.263 45.100 -0.265 0.000 0.850 106 G HN 0.490 nan 8.290 nan 0.000 0.515 107 P HA 0.237 nan 4.420 nan 0.000 0.275 107 P C -1.019 176.267 177.300 -0.023 0.000 1.228 107 P CA 0.123 63.216 63.100 -0.012 0.000 0.786 107 P CB 1.473 33.134 31.700 -0.065 0.000 0.927 108 D N 2.178 122.601 120.400 0.039 0.000 2.558 108 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 108 D C 0.423 176.711 176.300 -0.020 0.000 1.143 108 D CA -0.183 53.834 54.000 0.028 0.000 1.010 108 D CB -1.308 39.524 40.800 0.053 0.000 1.068 108 D HN 0.421 nan 8.370 nan 0.000 0.511 109 N N 1.349 120.001 118.700 -0.080 0.000 2.301 109 N HA 0.205 4.945 4.740 -0.000 0.000 0.247 109 N C 0.967 176.381 175.510 -0.161 0.000 1.347 109 N CA -0.337 52.649 53.050 -0.105 0.000 0.844 109 N CB 0.841 39.256 38.487 -0.119 0.000 1.332 109 N HN 0.259 nan 8.380 nan 0.000 0.494 110 G N 1.335 110.042 108.800 -0.154 0.000 2.175 110 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.244 110 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.244 110 G C 0.572 175.283 174.900 -0.314 0.000 0.982 110 G CA 0.264 45.248 45.100 -0.192 0.000 0.641 110 G HN 0.280 nan 8.290 nan 0.000 0.527 111 L N -0.664 120.329 121.223 -0.384 0.000 1.990 111 L HA 0.021 4.361 4.340 -0.000 0.000 0.213 111 L C 2.294 178.863 176.870 -0.502 0.000 1.072 111 L CA 2.131 56.644 54.840 -0.545 0.000 0.755 111 L CB -0.276 41.316 42.059 -0.778 0.000 0.889 111 L HN 0.263 nan 8.230 nan 0.000 0.432 112 F N -0.485 119.338 119.950 -0.213 0.000 2.725 112 F HA 0.010 4.537 4.527 -0.000 0.000 0.303 112 F C 2.150 177.845 175.800 -0.175 0.000 1.167 112 F CA 0.160 58.051 58.000 -0.183 0.000 1.403 112 F CB -1.077 37.839 39.000 -0.140 0.000 1.077 112 F HN 0.015 nan 8.300 nan 0.000 0.537 113 T N -0.753 113.733 114.554 -0.114 0.000 2.622 113 T HA -0.243 4.107 4.350 -0.000 0.000 0.266 113 T C 1.666 176.381 174.700 0.026 0.000 1.047 113 T CA 1.890 63.928 62.100 -0.103 0.000 1.159 113 T CB -0.418 68.314 68.868 -0.227 0.000 0.863 113 T HN 0.177 nan 8.240 nan 0.000 0.422 114 Y N 0.522 120.856 120.300 0.056 0.000 2.200 114 Y HA 0.043 4.593 4.550 -0.000 0.000 0.290 114 Y C 2.602 178.509 175.900 0.011 0.000 1.137 114 Y CA -0.519 57.613 58.100 0.053 0.000 1.163 114 Y CB -1.496 37.006 38.460 0.069 0.000 0.988 114 Y HN 0.046 nan 8.280 nan 0.000 0.518 115 V N 0.245 120.243 119.914 0.139 0.000 2.427 115 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 115 V C 2.315 178.377 176.094 -0.054 0.000 1.051 115 V CA 1.779 64.088 62.300 0.016 0.000 1.048 115 V CB -0.843 30.971 31.823 -0.015 0.000 0.666 115 V HN 0.383 nan 8.190 nan 0.000 0.456 116 A N -0.529 122.278 122.820 -0.022 0.000 1.930 116 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 116 A C 2.021 179.579 177.584 -0.044 0.000 1.175 116 A CA 1.811 53.811 52.037 -0.063 0.000 0.627 116 A CB -0.475 18.509 19.000 -0.027 0.000 0.815 116 A HN 0.710 nan 8.150 nan 0.000 0.443 117 E N -0.517 119.689 120.200 0.009 0.000 2.072 117 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 117 E C 1.989 178.579 176.600 -0.018 0.000 0.982 117 E CA 1.271 57.680 56.400 0.016 0.000 0.803 117 E CB -0.122 29.621 29.700 0.072 0.000 0.755 117 E HN 0.630 nan 8.360 nan 0.000 0.453 118 K N 0.724 121.108 120.400 -0.028 0.000 2.365 118 K HA -0.023 4.297 4.320 -0.000 0.000 0.199 118 K C 1.531 178.057 176.600 -0.124 0.000 1.045 118 K CA 0.503 56.750 56.287 -0.067 0.000 0.962 118 K CB 0.262 32.723 32.500 -0.065 0.000 0.759 118 K HN 0.094 nan 8.250 nan 0.000 0.469 119 L N 0.004 121.131 121.223 -0.160 0.000 2.693 119 L HA 0.259 4.599 4.340 -0.000 0.000 0.235 119 L C 0.313 177.092 176.870 -0.150 0.000 1.127 119 L CA -0.003 54.701 54.840 -0.228 0.000 0.914 119 L CB 0.488 42.314 42.059 -0.388 0.000 1.193 119 L HN 0.302 nan 8.230 nan 0.000 0.502 120 G N 1.962 110.700 108.800 -0.103 0.000 3.276 120 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.679 120 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.679 120 G C -0.523 174.329 174.900 -0.081 0.000 0.911 120 G CA -0.668 44.389 45.100 -0.072 0.000 0.797 120 G HN 0.138 nan 8.290 nan 0.000 0.503 121 I N 2.716 123.248 120.570 -0.063 0.000 2.396 121 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 121 I C 1.581 177.664 176.117 -0.057 0.000 1.056 121 I CA 0.360 61.619 61.300 -0.068 0.000 1.365 121 I CB 0.854 38.826 38.000 -0.047 0.000 1.407 121 I HN 0.879 nan 8.210 nan 0.000 0.509 122 K N 7.477 127.833 120.400 -0.073 0.000 2.121 122 K HA 0.200 4.520 4.320 -0.000 0.000 0.203 122 K C 0.882 177.458 176.600 -0.041 0.000 1.041 122 K CA 0.757 57.011 56.287 -0.055 0.000 0.969 122 K CB 0.171 32.628 32.500 -0.071 0.000 0.799 122 K HN 0.801 nan 8.250 nan 0.000 0.456 123 R N -1.274 119.195 120.500 -0.051 0.000 2.663 123 R HA 0.659 4.999 4.340 -0.000 0.000 0.267 123 R C -1.712 174.576 176.300 -0.019 0.000 1.038 123 R CA -0.745 55.343 56.100 -0.020 0.000 0.886 123 R CB 1.000 31.301 30.300 0.002 0.000 1.249 123 R HN 0.106 nan 8.270 nan 0.000 0.463 124 I N 2.390 122.965 120.570 0.009 0.000 2.389 124 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 124 I C -0.776 175.378 176.117 0.061 0.000 0.999 124 I CA -1.146 60.167 61.300 0.022 0.000 1.129 124 I CB 1.804 39.816 38.000 0.021 0.000 1.288 124 I HN 0.430 nan 8.210 nan 0.000 0.444 125 I N 6.011 126.640 120.570 0.098 0.000 2.460 125 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 125 I C 0.140 176.345 176.117 0.147 0.000 0.989 125 I CA -0.526 60.866 61.300 0.154 0.000 1.173 125 I CB 1.453 39.629 38.000 0.293 0.000 1.338 125 I HN 0.442 nan 8.210 nan 0.000 0.456 126 K N 5.384 125.867 120.400 0.139 0.000 2.205 126 K HA 0.562 4.882 4.320 -0.000 0.000 0.279 126 K C -0.905 175.794 176.600 0.165 0.000 1.027 126 K CA -0.427 55.933 56.287 0.122 0.000 0.932 126 K CB 0.724 33.276 32.500 0.085 0.000 1.032 126 K HN 0.528 nan 8.250 nan 0.000 0.466 127 I N 3.937 124.591 120.570 0.140 0.000 2.315 127 I HA 0.048 4.217 4.170 -0.000 0.000 0.291 127 I C 0.699 176.872 176.117 0.094 0.000 1.006 127 I CA -0.468 60.920 61.300 0.148 0.000 1.265 127 I CB 1.115 39.172 38.000 0.094 0.000 1.387 127 I HN 0.743 nan 8.210 nan 0.000 0.475 128 D N 4.638 125.093 120.400 0.092 0.000 2.376 128 D HA -0.017 4.623 4.640 -0.000 0.000 0.268 128 D C 1.108 177.425 176.300 0.028 0.000 1.252 128 D CA 0.048 54.078 54.000 0.051 0.000 1.041 128 D CB 0.804 41.629 40.800 0.042 0.000 1.109 128 D HN 0.704 nan 8.370 nan 0.000 0.552 129 E N -0.374 119.835 120.200 0.016 0.000 2.385 129 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 129 E C 1.423 178.026 176.600 0.004 0.000 1.013 129 E CA 0.209 56.611 56.400 0.003 0.000 0.866 129 E CB -0.098 29.603 29.700 0.002 0.000 0.832 129 E HN 0.523 nan 8.360 nan 0.000 0.500 130 E N 1.049 121.257 120.200 0.013 0.000 2.370 130 E HA -0.303 4.047 4.350 -0.000 0.000 0.232 130 E C 0.385 176.991 176.600 0.010 0.000 1.117 130 E CA 1.506 57.914 56.400 0.013 0.000 0.963 130 E CB 0.056 29.769 29.700 0.022 0.000 0.810 130 E HN 0.139 nan 8.360 nan 0.000 0.464 141 R N 0.965 121.500 120.500 0.059 0.000 2.103 141 R HA -0.072 4.268 4.340 -0.000 0.000 0.242 141 R C 1.338 177.732 176.300 0.157 0.000 1.142 141 R CA 2.243 58.463 56.100 0.200 0.000 0.960 141 R CB -0.882 29.493 30.300 0.125 0.000 0.858 141 R HN 0.556 nan 8.270 nan 0.000 0.439 142 D N 0.146 120.585 120.400 0.065 0.000 2.504 142 D HA 0.143 4.783 4.640 -0.000 0.000 0.243 142 D C 0.604 176.910 176.300 0.009 0.000 1.203 142 D CA 0.393 54.426 54.000 0.055 0.000 0.847 142 D CB 0.704 41.527 40.800 0.039 0.000 0.973 142 D HN 0.306 nan 8.370 nan 0.000 0.490 143 V N -0.660 119.226 119.914 -0.046 0.000 3.090 143 V HA -0.074 4.045 4.120 -0.000 0.000 0.237 143 V C 1.412 177.431 176.094 -0.125 0.000 1.209 143 V CA 0.182 62.399 62.300 -0.138 0.000 1.209 143 V CB -0.181 31.469 31.823 -0.288 0.000 0.971 143 V HN 0.103 nan 8.190 nan 0.000 0.477 144 Y N 1.095 121.416 120.300 0.036 0.000 2.439 144 Y HA 0.066 4.615 4.550 -0.000 0.000 0.292 144 Y C 2.430 178.341 175.900 0.018 0.000 1.130 144 Y CA 0.918 59.031 58.100 0.023 0.000 1.254 144 Y CB -0.711 37.772 38.460 0.037 0.000 1.000 144 Y HN 0.223 nan 8.280 nan 0.000 0.554 145 A N -0.354 122.566 122.820 0.166 0.000 1.872 145 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 145 A C 2.366 179.990 177.584 0.067 0.000 1.187 145 A CA 1.738 53.842 52.037 0.111 0.000 0.614 145 A CB -1.112 17.953 19.000 0.109 0.000 0.826 145 A HN 0.190 nan 8.150 nan 0.000 0.442 146 V N -0.146 119.800 119.914 0.052 0.000 2.287 146 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 146 V C 2.567 178.681 176.094 0.033 0.000 1.053 146 V CA 2.039 64.363 62.300 0.041 0.000 1.027 146 V CB -1.008 30.836 31.823 0.035 0.000 0.646 146 V HN 0.350 nan 8.190 nan 0.000 0.447 147 V N 1.093 121.024 119.914 0.029 0.000 2.255 147 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 147 V C 2.691 178.762 176.094 -0.039 0.000 1.051 147 V CA 2.369 64.670 62.300 0.001 0.000 1.018 147 V CB -1.520 30.265 31.823 -0.064 0.000 0.641 147 V HN 0.618 nan 8.190 nan 0.000 0.445 148 G N -0.695 108.094 108.800 -0.018 0.000 2.442 148 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 148 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 148 G C 1.696 176.567 174.900 -0.047 0.000 1.141 148 G CA 1.100 46.177 45.100 -0.039 0.000 0.763 148 G HN 0.635 nan 8.290 nan 0.000 0.554 149 A N 0.383 123.192 122.820 -0.018 0.000 1.930 149 A HA 0.108 4.428 4.320 -0.000 0.000 0.215 149 A C 2.107 179.659 177.584 -0.054 0.000 1.176 149 A CA 1.732 53.756 52.037 -0.022 0.000 0.632 149 A CB -0.343 18.665 19.000 0.014 0.000 0.819 149 A HN 0.448 nan 8.150 nan 0.000 0.445 150 E N 0.070 120.244 120.200 -0.042 0.000 2.110 150 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 150 E C 1.778 178.336 176.600 -0.070 0.000 0.988 150 E CA 1.272 57.635 56.400 -0.061 0.000 0.804 150 E CB -0.206 29.510 29.700 0.025 0.000 0.745 150 E HN 0.683 nan 8.360 nan 0.000 0.458 151 I N 0.771 121.298 120.570 -0.071 0.000 2.315 151 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 151 I C 2.358 178.356 176.117 -0.198 0.000 1.117 151 I CA 0.686 61.884 61.300 -0.170 0.000 1.404 151 I CB -0.150 37.664 38.000 -0.311 0.000 1.071 151 I HN 0.201 nan 8.210 nan 0.000 0.419 152 L N 0.317 121.453 121.223 -0.144 0.000 2.093 152 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 152 L C 2.472 179.280 176.870 -0.103 0.000 1.085 152 L CA 1.412 56.184 54.840 -0.114 0.000 0.755 152 L CB -0.287 41.727 42.059 -0.076 0.000 0.904 152 L HN 0.215 nan 8.230 nan 0.000 0.435 153 I N -0.281 120.214 120.570 -0.125 0.000 2.286 153 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 153 I C 1.521 177.554 176.117 -0.140 0.000 1.104 153 I CA 1.549 62.758 61.300 -0.151 0.000 1.397 153 I CB -0.236 37.586 38.000 -0.297 0.000 1.072 153 I HN 0.310 nan 8.210 nan 0.000 0.417 154 N N 0.715 119.328 118.700 -0.143 0.000 2.398 154 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 154 N C 0.184 175.635 175.510 -0.098 0.000 1.122 154 N CA 0.008 52.988 53.050 -0.116 0.000 0.866 154 N CB 0.016 38.433 38.487 -0.117 0.000 0.970 154 N HN 0.304 nan 8.380 nan 0.000 0.462 155 N N 0.038 118.669 118.700 -0.114 0.000 2.708 155 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 155 N C -0.488 174.947 175.510 -0.125 0.000 1.097 155 N CA 0.141 53.129 53.050 -0.105 0.000 0.710 155 N CB -0.772 37.685 38.487 -0.050 0.000 1.032 155 N HN 0.456 nan 8.380 nan 0.000 0.551 156 G N -0.994 107.670 108.800 -0.227 0.000 2.320 156 G HA2 0.351 4.310 3.960 -0.000 0.000 0.297 156 G HA3 0.351 4.310 3.960 -0.000 0.000 0.297 156 G C -2.450 172.371 174.900 -0.132 0.000 1.344 156 G CA -0.508 44.454 45.100 -0.230 0.000 0.851 156 G HN 0.216 nan 8.290 nan 0.000 0.567 157 Y N 0.033 120.268 120.300 -0.108 0.000 2.588 157 Y HA 0.620 5.170 4.550 -0.000 0.000 0.343 157 Y C -1.427 174.509 175.900 0.060 0.000 1.065 157 Y CA -0.718 57.367 58.100 -0.024 0.000 1.038 157 Y CB 2.561 41.032 38.460 0.018 0.000 1.297 157 Y HN 0.734 nan 8.280 nan 0.000 0.467 158 D N 1.288 121.379 120.400 -0.515 0.000 2.859 158 D HA 0.725 5.365 4.640 -0.000 0.000 0.223 158 D C -0.683 175.423 176.300 -0.323 0.000 1.218 158 D CA -0.455 53.392 54.000 -0.256 0.000 0.850 158 D CB 2.222 42.911 40.800 -0.185 0.000 1.656 158 D HN 0.845 nan 8.370 nan 0.000 0.484 159 G N -0.037 108.718 108.800 -0.075 0.000 2.428 159 G HA2 0.431 4.391 3.960 -0.000 0.000 0.304 159 G HA3 0.431 4.391 3.960 -0.000 0.000 0.304 159 G C -1.542 173.374 174.900 0.028 0.000 1.303 159 G CA -0.999 44.090 45.100 -0.017 0.000 0.825 159 G HN 0.636 nan 8.290 nan 0.000 0.484 160 E N 0.788 121.011 120.200 0.038 0.000 2.324 160 E HA 0.309 4.658 4.350 -0.000 0.000 0.271 160 E C -0.597 176.033 176.600 0.051 0.000 1.028 160 E CA -0.240 56.181 56.400 0.035 0.000 0.890 160 E CB 0.883 30.602 29.700 0.031 0.000 1.004 160 E HN 0.249 nan 8.360 nan 0.000 0.431 161 E N 3.133 123.357 120.200 0.041 0.000 2.383 161 E HA 0.145 4.494 4.350 -0.000 0.000 0.264 161 E C -0.232 176.392 176.600 0.039 0.000 1.050 161 E CA -0.433 55.994 56.400 0.044 0.000 0.896 161 E CB 0.960 30.680 29.700 0.033 0.000 0.982 161 E HN 0.482 nan 8.360 nan 0.000 0.424 162 L N 3.288 124.536 121.223 0.041 0.000 2.317 162 L HA 0.144 4.484 4.340 -0.000 0.000 0.281 162 L C 1.072 177.958 176.870 0.027 0.000 1.024 162 L CA -0.181 54.680 54.840 0.035 0.000 0.810 162 L CB 1.542 43.626 42.059 0.042 0.000 1.240 162 L HN 0.480 nan 8.230 nan 0.000 0.427 163 D N 1.758 122.172 120.400 0.023 0.000 2.075 163 D HA -0.061 4.579 4.640 -0.000 0.000 0.196 163 D C 0.249 176.559 176.300 0.017 0.000 0.985 163 D CA 1.310 55.321 54.000 0.018 0.000 0.834 163 D CB 0.770 41.580 40.800 0.017 0.000 0.987 163 D HN 0.490 nan 8.370 nan 0.000 0.452 167 K N 4.001 124.405 120.400 0.006 0.000 2.422 167 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 167 K C -1.024 175.595 176.600 0.032 0.000 0.933 167 K CA -0.838 55.455 56.287 0.010 0.000 0.798 167 K CB 3.034 35.555 32.500 0.036 0.000 1.238 167 K HN 0.562 nan 8.250 nan 0.000 0.428 168 I N 2.429 123.012 120.570 0.022 0.000 2.581 168 I HA -0.075 4.095 4.170 -0.000 0.000 0.285 168 I C 0.341 176.561 176.117 0.172 0.000 1.129 168 I CA 0.029 61.399 61.300 0.116 0.000 1.397 168 I CB 0.039 38.097 38.000 0.096 0.000 1.399 168 I HN 0.578 nan 8.210 nan 0.000 0.537 169 D N 6.320 126.813 120.400 0.156 0.000 2.487 169 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 169 D C 0.602 176.998 176.300 0.160 0.000 1.154 169 D CA 0.569 54.647 54.000 0.131 0.000 0.876 169 D CB 0.728 41.584 40.800 0.094 0.000 1.161 169 D HN 0.519 nan 8.370 nan 0.000 0.478 170 E N 1.349 121.642 120.200 0.156 0.000 2.498 170 E HA 0.018 4.368 4.350 -0.000 0.000 0.203 170 E C 1.251 177.915 176.600 0.107 0.000 1.013 170 E CA 0.188 56.684 56.400 0.160 0.000 0.927 170 E CB 0.471 30.286 29.700 0.192 0.000 1.012 170 E HN 0.640 nan 8.360 nan 0.000 0.482 171 T N -1.662 112.943 114.554 0.084 0.000 3.035 171 T HA 0.060 4.410 4.350 -0.000 0.000 0.259 171 T C 1.261 175.989 174.700 0.047 0.000 1.078 171 T CA 0.263 62.399 62.100 0.061 0.000 1.132 171 T CB -0.234 68.665 68.868 0.052 0.000 0.900 171 T HN 0.016 nan 8.240 nan 0.000 0.480 172 K N 2.423 122.849 120.400 0.045 0.000 2.316 172 K HA 0.403 4.723 4.320 -0.000 0.000 0.289 172 K C -0.082 176.529 176.600 0.018 0.000 1.070 172 K CA -0.715 55.587 56.287 0.026 0.000 0.928 172 K CB -0.102 32.410 32.500 0.021 0.000 1.039 172 K HN 0.116 nan 8.250 nan 0.000 0.480 173 K N 3.435 123.839 120.400 0.007 0.000 2.349 173 K HA 0.238 4.558 4.320 -0.000 0.000 0.289 173 K C 0.240 176.823 176.600 -0.029 0.000 1.064 173 K CA 0.028 56.312 56.287 -0.004 0.000 0.947 173 K CB 0.349 32.845 32.500 -0.007 0.000 1.007 173 K HN 0.929 nan 8.250 nan 0.000 0.478 174 R N -0.746 119.728 120.500 -0.043 0.000 2.781 174 R HA 0.443 4.783 4.340 -0.000 0.000 0.268 174 R C -0.839 175.398 176.300 -0.105 0.000 1.047 174 R CA -1.107 54.948 56.100 -0.075 0.000 0.925 174 R CB 0.322 30.573 30.300 -0.082 0.000 1.246 174 R HN -0.012 nan 8.270 nan 0.000 0.456 175 V N 2.080 121.910 119.914 -0.141 0.000 2.450 175 V HA 0.003 4.123 4.120 -0.000 0.000 0.281 175 V C 1.581 177.551 176.094 -0.206 0.000 1.019 175 V CA 0.272 62.452 62.300 -0.200 0.000 1.062 175 V CB 0.572 32.244 31.823 -0.251 0.000 0.979 175 V HN 0.679 nan 8.190 nan 0.000 0.477 176 I N 3.482 123.924 120.570 -0.213 0.000 2.333 176 I HA 0.053 4.223 4.170 -0.000 0.000 0.246 176 I C 0.826 176.897 176.117 -0.077 0.000 1.106 176 I CA 1.071 62.282 61.300 -0.147 0.000 1.411 176 I CB 0.290 38.089 38.000 -0.336 0.000 1.082 176 I HN 0.945 nan 8.210 nan 0.000 0.420 177 H N -1.115 117.651 119.070 -0.507 0.000 2.969 177 H HA 0.449 5.005 4.556 -0.000 0.000 0.304 177 H C -1.641 173.227 175.328 -0.767 0.000 1.400 177 H CA -0.911 54.745 56.048 -0.654 0.000 1.182 177 H CB 0.775 30.162 29.762 -0.624 0.000 1.865 177 H HN -0.074 nan 8.280 nan 0.000 0.512 178 I N 2.764 122.388 120.570 -1.577 0.000 2.418 178 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 178 I C 0.017 175.532 176.117 -1.003 0.000 1.008 178 I CA -0.909 59.748 61.300 -1.071 0.000 1.104 178 I CB 1.517 39.117 38.000 -0.667 0.000 1.264 178 I HN 0.640 nan 8.210 nan 0.000 0.438 179 D N 5.436 125.482 120.400 -0.591 0.000 2.370 179 D HA -0.051 4.589 4.640 -0.000 0.000 0.235 179 D C 1.227 177.425 176.300 -0.170 0.000 1.228 179 D CA 0.164 54.034 54.000 -0.217 0.000 0.884 179 D CB 1.087 41.882 40.800 -0.007 0.000 1.201 179 D HN 0.655 nan 8.370 nan 0.000 0.456 180 R N 1.281 121.690 120.500 -0.151 0.000 2.276 180 R HA -0.040 4.300 4.340 -0.000 0.000 0.203 180 R C 1.498 177.604 176.300 -0.323 0.000 1.017 180 R CA 0.883 56.826 56.100 -0.262 0.000 1.010 180 R CB -0.231 29.844 30.300 -0.375 0.000 0.900 180 R HN 0.280 nan 8.270 nan 0.000 0.469 181 F N 0.511 120.410 119.950 -0.085 0.000 2.754 181 F HA 0.369 4.896 4.527 -0.000 0.000 0.297 181 F C 1.628 177.372 175.800 -0.093 0.000 1.122 181 F CA 0.708 58.648 58.000 -0.098 0.000 1.400 181 F CB 0.892 39.814 39.000 -0.130 0.000 1.117 181 F HN 0.337 nan 8.300 nan 0.000 0.587 182 G N -0.233 108.597 108.800 0.050 0.000 2.179 182 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 182 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 182 G C 0.031 174.922 174.900 -0.014 0.000 0.990 182 G CA -0.528 44.569 45.100 -0.005 0.000 0.646 182 G HN 0.195 nan 8.290 nan 0.000 0.517 183 N N 0.490 119.201 118.700 0.018 0.000 2.492 183 N HA 0.361 5.101 4.740 -0.000 0.000 0.262 183 N C 0.406 175.861 175.510 -0.093 0.000 1.202 183 N CA 0.305 53.365 53.050 0.017 0.000 0.926 183 N CB 0.687 39.230 38.487 0.093 0.000 1.078 183 N HN 0.365 nan 8.380 nan 0.000 0.454 184 I N 3.203 123.723 120.570 -0.084 0.000 2.297 184 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 184 I C 0.240 176.280 176.117 -0.129 0.000 1.033 184 I CA -0.318 60.885 61.300 -0.163 0.000 1.253 184 I CB 0.487 38.397 38.000 -0.150 0.000 1.396 184 I HN 0.217 nan 8.210 nan 0.000 0.476 185 I N 6.225 126.675 120.570 -0.200 0.000 2.321 185 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 185 I C 0.751 176.765 176.117 -0.171 0.000 0.998 185 I CA -0.374 60.846 61.300 -0.133 0.000 1.227 185 I CB 1.395 39.297 38.000 -0.163 0.000 1.368 185 I HN 0.562 nan 8.210 nan 0.000 0.466 186 T N 1.396 115.901 114.554 -0.082 0.000 2.927 186 T HA 0.191 4.541 4.350 -0.000 0.000 0.281 186 T C 0.765 175.414 174.700 -0.085 0.000 0.998 186 T CA -0.914 61.133 62.100 -0.088 0.000 1.019 186 T CB 1.201 70.046 68.868 -0.039 0.000 1.061 186 T HN 0.650 nan 8.240 nan 0.000 0.518 187 N N 0.785 119.432 118.700 -0.089 0.000 2.362 187 N HA 0.056 4.795 4.740 -0.000 0.000 0.211 187 N C -0.217 175.434 175.510 0.234 0.000 1.170 187 N CA -0.309 52.705 53.050 -0.059 0.000 0.828 187 N CB -0.563 37.884 38.487 -0.067 0.000 1.034 187 N HN 0.706 nan 8.380 nan 0.000 0.475 188 I N 1.021 121.722 120.570 0.218 0.000 2.308 188 I HA 0.148 4.318 4.170 -0.000 0.000 0.293 188 I C 1.130 177.358 176.117 0.185 0.000 1.078 188 I CA -0.356 61.034 61.300 0.149 0.000 1.292 188 I CB 0.366 38.389 38.000 0.038 0.000 1.423 188 I HN 0.192 nan 8.210 nan 0.000 0.493 195 F N -2.397 117.462 119.950 -0.152 0.000 2.636 195 F HA 0.714 5.241 4.527 -0.000 0.000 0.310 195 F C -0.886 174.865 175.800 -0.081 0.000 0.981 195 F CA -0.470 57.484 58.000 -0.075 0.000 1.080 195 F CB -0.232 38.742 39.000 -0.043 0.000 1.351 195 F HN 1.133 nan 8.300 nan 0.000 0.602 204 K N 6.852 127.210 120.400 -0.069 0.000 2.206 204 K HA 0.769 5.089 4.320 -0.000 0.000 0.264 204 K C -1.519 175.039 176.600 -0.070 0.000 0.967 204 K CA -0.475 55.775 56.287 -0.062 0.000 0.844 204 K CB 1.530 34.003 32.500 -0.045 0.000 1.099 204 K HN 0.578 nan 8.250 nan 0.000 0.441 205 I N 2.554 123.080 120.570 -0.073 0.000 2.474 205 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 205 I C 0.020 176.101 176.117 -0.060 0.000 1.005 205 I CA -0.856 60.398 61.300 -0.076 0.000 1.113 205 I CB 1.966 39.907 38.000 -0.097 0.000 1.289 205 I HN 0.665 nan 8.210 nan 0.000 0.436 206 R N 3.175 123.642 120.500 -0.055 0.000 2.320 206 R HA 0.640 4.980 4.340 -0.000 0.000 0.319 206 R C -0.023 176.250 176.300 -0.045 0.000 0.969 206 R CA -0.158 55.916 56.100 -0.043 0.000 0.857 206 R CB -0.536 29.742 30.300 -0.036 0.000 1.160 206 R HN 0.934 nan 8.270 nan 0.000 0.491 207 H N 0.264 119.309 119.070 -0.041 0.000 2.598 207 H HA 0.582 5.138 4.556 -0.000 0.000 0.371 207 H C 1.896 177.207 175.328 -0.028 0.000 1.468 207 H CA 0.601 56.626 56.048 -0.037 0.000 1.454 207 H CB 0.345 30.087 29.762 -0.032 0.000 1.579 207 H HN 1.071 nan 8.280 nan 0.000 0.611 208 K N 0.355 120.742 120.400 -0.022 0.000 2.002 208 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 208 K C 1.903 178.496 176.600 -0.011 0.000 1.048 208 K CA 1.991 58.269 56.287 -0.015 0.000 0.930 208 K CB -1.116 31.380 32.500 -0.007 0.000 0.714 208 K HN 0.936 nan 8.250 nan 0.000 0.438 209 N N -0.708 117.986 118.700 -0.010 0.000 2.348 209 N HA 0.044 4.784 4.740 -0.000 0.000 0.185 209 N C 1.446 176.950 175.510 -0.009 0.000 1.019 209 N CA 2.033 55.079 53.050 -0.008 0.000 0.880 209 N CB -0.188 38.295 38.487 -0.006 0.000 0.965 209 N HN 0.944 nan 8.380 nan 0.000 0.437 210 G N -0.851 107.941 108.800 -0.013 0.000 2.284 210 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.201 210 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.201 210 G C -0.063 174.828 174.900 -0.015 0.000 0.998 210 G CA -0.057 45.035 45.100 -0.013 0.000 0.651 210 G HN 0.315 nan 8.290 nan 0.000 0.489 211 I N 2.255 122.816 120.570 -0.015 0.000 2.710 211 I HA 0.479 4.648 4.170 -0.000 0.000 0.286 211 I C 0.881 176.984 176.117 -0.023 0.000 1.181 211 I CA 0.915 62.205 61.300 -0.017 0.000 1.430 211 I CB 0.811 38.802 38.000 -0.015 0.000 1.367 211 I HN 0.444 nan 8.210 nan 0.000 0.577 212 E N 5.023 125.210 120.200 -0.023 0.000 2.199 212 E HA 0.727 5.076 4.350 -0.000 0.000 0.269 212 E C -0.398 176.183 176.600 -0.031 0.000 0.899 212 E CA -0.866 55.517 56.400 -0.029 0.000 0.772 212 E CB 1.601 31.285 29.700 -0.025 0.000 1.155 212 E HN 0.666 nan 8.360 nan 0.000 0.408 213 K N 1.083 121.457 120.400 -0.043 0.000 2.259 213 K HA 0.866 5.186 4.320 -0.000 0.000 0.249 213 K C -0.661 175.907 176.600 -0.055 0.000 0.942 213 K CA -0.567 55.691 56.287 -0.047 0.000 0.816 213 K CB 1.211 33.674 32.500 -0.062 0.000 1.155 213 K HN 0.683 nan 8.250 nan 0.000 0.428 214 I N 3.064 123.606 120.570 -0.046 0.000 2.468 214 I HA 0.507 4.677 4.170 -0.000 0.000 0.285 214 I C -0.197 175.894 176.117 -0.043 0.000 1.039 214 I CA -0.998 60.275 61.300 -0.045 0.000 1.074 214 I CB 1.488 39.472 38.000 -0.027 0.000 1.228 214 I HN 0.834 nan 8.210 nan 0.000 0.436 215 I N 2.352 122.883 120.570 -0.065 0.000 3.067 215 I HA 0.621 4.791 4.170 -0.000 0.000 0.312 215 I C -1.096 175.010 176.117 -0.018 0.000 1.073 215 I CA -0.997 60.273 61.300 -0.051 0.000 1.016 215 I CB 2.327 40.224 38.000 -0.171 0.000 1.227 215 I HN 0.420 nan 8.210 nan 0.000 0.456 216 K N 2.831 123.255 120.400 0.041 0.000 2.358 216 K HA 0.574 4.894 4.320 -0.000 0.000 0.260 216 K C -1.529 175.129 176.600 0.096 0.000 0.956 216 K CA -0.523 55.796 56.287 0.053 0.000 0.834 216 K CB 1.727 34.262 32.500 0.059 0.000 1.102 216 K HN 0.610 nan 8.250 nan 0.000 0.431 217 C N 2.231 121.574 119.300 0.071 0.000 2.435 217 C HA 0.604 5.064 4.460 -0.000 0.000 0.333 217 C C 0.398 175.452 174.990 0.108 0.000 1.202 217 C CA -0.918 58.165 59.018 0.109 0.000 1.830 217 C CB 0.941 28.729 27.740 0.081 0.000 2.326 217 C HN 0.831 nan 8.230 nan 0.000 0.507 218 K N 1.978 122.452 120.400 0.122 0.000 2.299 218 K HA 0.474 4.793 4.320 -0.000 0.000 0.268 218 K C -0.629 176.061 176.600 0.150 0.000 1.075 218 K CA -0.352 56.001 56.287 0.110 0.000 0.936 218 K CB 0.277 32.819 32.500 0.069 0.000 1.228 218 K HN 0.604 nan 8.250 nan 0.000 0.454 219 F N 3.686 123.633 119.950 -0.006 0.000 2.571 219 F HA 0.315 4.841 4.527 -0.000 0.000 0.384 219 F C 0.608 176.396 175.800 -0.019 0.000 1.058 219 F CA 0.069 58.057 58.000 -0.021 0.000 1.200 219 F CB 0.073 39.052 39.000 -0.034 0.000 1.077 219 F HN 0.469 nan 8.300 nan 0.000 0.558 220 V N 2.784 122.452 119.914 -0.409 0.000 3.204 220 V HA 0.860 4.980 4.120 -0.000 0.000 0.308 220 V C 0.223 175.997 176.094 -0.532 0.000 1.324 220 V CA -0.094 61.956 62.300 -0.416 0.000 1.042 220 V CB 0.642 32.358 31.823 -0.178 0.000 1.167 220 V HN 0.606 nan 8.190 nan 0.000 0.478 221 K N -0.791 119.415 120.400 -0.323 0.000 2.403 221 K HA 0.631 4.951 4.320 -0.000 0.000 0.199 221 K C 1.060 177.531 176.600 -0.215 0.000 1.199 221 K CA 0.921 57.047 56.287 -0.269 0.000 0.924 221 K CB -0.056 32.325 32.500 -0.198 0.000 1.137 221 K HN 0.787 nan 8.250 nan 0.000 0.510 222 S N -1.189 114.417 115.700 -0.156 0.000 2.689 222 S HA 0.555 5.025 4.470 -0.000 0.000 0.306 222 S C 0.290 174.855 174.600 -0.058 0.000 1.104 222 S CA -0.616 57.529 58.200 -0.092 0.000 0.973 222 S CB 0.946 64.173 63.200 0.046 0.000 1.121 222 S HN 0.350 nan 8.310 nan 0.000 0.523 223 Y N -0.176 120.244 120.300 0.200 0.000 2.457 223 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 223 Y C 1.442 177.422 175.900 0.133 0.000 1.125 223 Y CA 0.851 59.031 58.100 0.135 0.000 1.254 223 Y CB -0.234 38.258 38.460 0.053 0.000 1.012 223 Y HN 0.566 nan 8.280 nan 0.000 0.555 224 F N 0.471 120.513 119.950 0.153 0.000 2.234 224 F HA 0.026 4.552 4.527 -0.000 0.000 0.296 224 F C 1.837 177.599 175.800 -0.063 0.000 1.089 224 F CA 0.542 58.574 58.000 0.053 0.000 1.343 224 F CB -1.053 37.960 39.000 0.022 0.000 1.040 224 F HN -0.040 nan 8.300 nan 0.000 0.498 225 E N 1.053 121.335 120.200 0.136 0.000 2.415 225 E HA 0.138 4.488 4.350 -0.000 0.000 0.262 225 E C 0.648 177.239 176.600 -0.015 0.000 1.038 225 E CA 0.088 56.502 56.400 0.023 0.000 0.921 225 E CB -0.399 29.297 29.700 -0.006 0.000 0.950 225 E HN 0.336 nan 8.360 nan 0.000 0.438 226 E N 0.890 121.064 120.200 -0.043 0.000 2.320 226 E HA -0.248 4.102 4.350 -0.000 0.000 0.234 226 E C 0.773 177.335 176.600 -0.064 0.000 1.183 226 E CA 1.076 57.451 56.400 -0.043 0.000 0.713 226 E CB -1.899 27.796 29.700 -0.008 0.000 1.226 226 E HN 0.796 nan 8.360 nan 0.000 0.382 227 K N -0.280 120.029 120.400 -0.151 0.000 2.152 227 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 227 K C 2.289 178.827 176.600 -0.103 0.000 1.048 227 K CA 1.661 57.818 56.287 -0.216 0.000 0.933 227 K CB -0.344 31.793 32.500 -0.605 0.000 0.721 227 K HN 0.555 nan 8.250 nan 0.000 0.447 228 N N 2.353 120.995 118.700 -0.097 0.000 2.166 228 N HA -0.127 4.612 4.740 -0.000 0.000 0.186 228 N C 0.720 176.175 175.510 -0.092 0.000 1.019 228 N CA 1.606 54.611 53.050 -0.076 0.000 0.856 228 N CB -0.820 37.630 38.487 -0.061 0.000 0.993 228 N HN 0.587 nan 8.380 nan 0.000 0.426 229 N N -2.566 116.087 118.700 -0.078 0.000 2.545 229 N HA 0.545 5.285 4.740 -0.000 0.000 0.289 229 N C -1.315 174.148 175.510 -0.079 0.000 1.279 229 N CA -0.833 52.160 53.050 -0.096 0.000 0.824 229 N CB 0.908 39.394 38.487 -0.002 0.000 1.395 229 N HN 0.064 nan 8.380 nan 0.000 0.526 230 F N 0.541 120.510 119.950 0.031 0.000 2.553 230 F HA 0.236 4.763 4.527 -0.000 0.000 0.356 230 F C 0.714 176.538 175.800 0.040 0.000 1.142 230 F CA -0.241 57.780 58.000 0.036 0.000 1.322 230 F CB 0.265 39.279 39.000 0.024 0.000 1.126 230 F HN 0.366 nan 8.300 nan 0.000 0.599 231 I N 1.105 121.844 120.570 0.282 0.000 2.769 231 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 231 I C -1.150 175.065 176.117 0.164 0.000 1.128 231 I CA -0.934 60.471 61.300 0.175 0.000 1.031 231 I CB 1.850 39.919 38.000 0.115 0.000 1.235 231 I HN 0.599 nan 8.210 nan 0.000 0.423 232 C N 5.424 124.819 119.300 0.158 0.000 2.667 232 C HA 0.969 5.429 4.460 -0.000 0.000 0.323 232 C C -0.236 174.888 174.990 0.224 0.000 1.214 232 C CA -0.751 58.365 59.018 0.165 0.000 1.721 232 C CB 0.890 28.709 27.740 0.133 0.000 2.275 232 C HN 1.152 nan 8.230 nan 0.000 0.491 233 L N -1.061 120.278 121.223 0.192 0.000 2.999 233 L HA 0.715 5.055 4.340 -0.000 0.000 0.274 233 L C -1.963 175.007 176.870 0.167 0.000 1.044 233 L CA -0.784 54.155 54.840 0.165 0.000 0.943 233 L CB 1.133 43.126 42.059 -0.110 0.000 1.522 233 L HN 0.515 nan 8.230 nan 0.000 0.400 234 I N 2.978 123.635 120.570 0.145 0.000 2.325 234 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 234 I C 0.136 176.301 176.117 0.080 0.000 1.019 234 I CA 0.243 61.618 61.300 0.126 0.000 1.302 234 I CB 0.939 39.007 38.000 0.114 0.000 1.401 234 I HN 0.747 nan 8.210 nan 0.000 0.485 235 N N 3.267 122.054 118.700 0.146 0.000 2.413 235 N HA 0.189 4.929 4.740 -0.000 0.000 0.266 235 N C 1.040 176.652 175.510 0.171 0.000 1.238 235 N CA -0.146 53.013 53.050 0.181 0.000 0.972 235 N CB 0.150 38.810 38.487 0.288 0.000 1.210 235 N HN 0.487 nan 8.380 nan 0.000 0.547 236 S N -1.092 114.721 115.700 0.190 0.000 2.413 236 S HA -0.277 4.193 4.470 -0.000 0.000 0.237 236 S C 1.009 175.694 174.600 0.141 0.000 1.044 236 S CA 1.531 59.824 58.200 0.154 0.000 1.024 236 S CB -0.635 62.664 63.200 0.165 0.000 0.829 236 S HN 0.688 nan 8.310 nan 0.000 0.475 237 E N 0.961 121.280 120.200 0.198 0.000 2.478 237 E HA 0.351 4.701 4.350 -0.000 0.000 0.194 237 E C 1.357 177.966 176.600 0.015 0.000 1.045 237 E CA 0.558 57.058 56.400 0.167 0.000 0.868 237 E CB -0.279 29.601 29.700 0.300 0.000 0.885 237 E HN 0.698 nan 8.360 nan 0.000 0.505 238 G N -0.200 108.603 108.800 0.004 0.000 2.131 238 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.223 238 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.223 238 G C -0.147 174.565 174.900 -0.313 0.000 0.990 238 G CA -0.249 44.742 45.100 -0.182 0.000 0.671 238 G HN 0.191 nan 8.290 nan 0.000 0.521 239 F N -0.962 119.042 119.950 0.089 0.000 2.523 239 F HA 0.722 5.249 4.527 -0.000 0.000 0.329 239 F C 0.517 176.359 175.800 0.071 0.000 1.061 239 F CA -1.392 56.652 58.000 0.074 0.000 0.967 239 F CB 1.446 40.510 39.000 0.107 0.000 1.218 239 F HN 0.038 nan 8.300 nan 0.000 0.480 240 L N 2.441 123.810 121.223 0.244 0.000 2.410 240 L HA 0.233 4.572 4.340 -0.000 0.000 0.273 240 L C -0.235 176.712 176.870 0.129 0.000 1.144 240 L CA 0.393 55.316 54.840 0.138 0.000 0.863 240 L CB 0.152 42.233 42.059 0.037 0.000 1.140 240 L HN 0.671 nan 8.230 nan 0.000 0.463 241 E N 5.062 125.339 120.200 0.127 0.000 2.266 241 E HA 0.476 4.826 4.350 -0.000 0.000 0.268 241 E C -1.319 175.336 176.600 0.091 0.000 0.879 241 E CA -0.758 55.705 56.400 0.105 0.000 0.762 241 E CB 1.395 31.191 29.700 0.159 0.000 1.199 241 E HN 0.653 nan 8.360 nan 0.000 0.422 242 I N 2.567 123.169 120.570 0.054 0.000 2.392 242 I HA 0.364 4.533 4.170 -0.000 0.000 0.295 242 I C 0.109 176.295 176.117 0.115 0.000 0.985 242 I CA -0.341 60.994 61.300 0.058 0.000 1.221 242 I CB 1.804 39.779 38.000 -0.042 0.000 1.366 242 I HN 0.362 nan 8.210 nan 0.000 0.467 243 S N 4.642 120.463 115.700 0.202 0.000 2.671 243 S HA 0.713 5.182 4.470 -0.000 0.000 0.277 243 S C -1.517 173.274 174.600 0.319 0.000 1.165 243 S CA -0.670 57.674 58.200 0.241 0.000 0.822 243 S CB 1.886 65.248 63.200 0.270 0.000 1.150 243 S HN 0.515 nan 8.310 nan 0.000 0.479 244 K N 1.573 122.096 120.400 0.205 0.000 2.565 244 K HA 0.518 4.838 4.320 -0.000 0.000 0.249 244 K C -0.756 175.858 176.600 0.023 0.000 0.958 244 K CA -0.791 55.539 56.287 0.071 0.000 0.806 244 K CB 0.639 33.097 32.500 -0.070 0.000 1.194 244 K HN 0.485 nan 8.250 nan 0.000 0.434 248 N N 0.450 119.156 118.700 0.010 0.000 2.707 248 N HA 0.429 5.169 4.740 -0.000 0.000 0.235 248 N C 0.470 176.032 175.510 0.086 0.000 1.028 248 N CA 0.128 53.203 53.050 0.042 0.000 0.906 248 N CB 1.159 39.659 38.487 0.022 0.000 1.131 248 N HN 0.449 nan 8.380 nan 0.000 0.509 249 A N 2.424 125.327 122.820 0.138 0.000 1.917 249 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 249 A C 2.210 179.832 177.584 0.064 0.000 1.182 249 A CA 2.042 54.211 52.037 0.220 0.000 0.633 249 A CB -0.651 18.475 19.000 0.210 0.000 0.819 249 A HN 0.625 nan 8.150 nan 0.000 0.448 250 S N -0.662 115.038 115.700 0.001 0.000 2.374 250 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 250 S C 2.243 176.828 174.600 -0.025 0.000 1.037 250 S CA 2.619 60.789 58.200 -0.050 0.000 1.024 250 S CB -0.411 62.739 63.200 -0.082 0.000 0.861 250 S HN 0.827 nan 8.310 nan 0.000 0.456 251 K N 0.974 121.376 120.400 0.005 0.000 2.098 251 K HA 0.319 4.639 4.320 -0.000 0.000 0.203 251 K C 2.102 178.721 176.600 0.032 0.000 1.051 251 K CA 1.087 57.381 56.287 0.011 0.000 0.957 251 K CB -1.177 31.330 32.500 0.012 0.000 0.738 251 K HN 0.539 nan 8.250 nan 0.000 0.447 252 L N 0.065 121.332 121.223 0.074 0.000 2.131 252 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 252 L C 2.294 179.221 176.870 0.095 0.000 1.092 252 L CA 1.087 56.001 54.840 0.124 0.000 0.759 252 L CB -0.223 41.995 42.059 0.264 0.000 0.903 252 L HN 0.253 nan 8.230 nan 0.000 0.435 253 L N -1.571 119.667 121.223 0.026 0.000 2.616 253 L HA 0.127 4.467 4.340 -0.000 0.000 0.229 253 L C 0.736 177.577 176.870 -0.047 0.000 1.110 253 L CA -0.112 54.697 54.840 -0.050 0.000 0.884 253 L CB -0.025 41.932 42.059 -0.169 0.000 1.115 253 L HN 0.321 nan 8.230 nan 0.000 0.481 254 N N 1.083 119.766 118.700 -0.029 0.000 2.754 254 N HA -0.151 4.588 4.740 -0.000 0.000 0.248 254 N C -0.496 174.987 175.510 -0.046 0.000 1.093 254 N CA 0.250 53.283 53.050 -0.028 0.000 0.699 254 N CB -0.694 37.783 38.487 -0.018 0.000 1.016 254 N HN 0.033 nan 8.380 nan 0.000 0.552 255 V N 0.661 120.533 119.914 -0.070 0.000 2.509 255 V HA 0.389 4.509 4.120 -0.000 0.000 0.284 255 V C 0.574 176.610 176.094 -0.095 0.000 1.047 255 V CA -0.250 61.994 62.300 -0.093 0.000 0.952 255 V CB 1.896 33.640 31.823 -0.131 0.000 0.988 255 V HN 0.272 nan 8.190 nan 0.000 0.469 256 D N 1.206 121.557 120.400 -0.081 0.000 2.585 256 D HA 0.413 5.052 4.640 -0.000 0.000 0.254 256 D C -0.849 175.408 176.300 -0.072 0.000 1.067 256 D CA -0.663 53.310 54.000 -0.045 0.000 1.090 256 D CB 1.162 41.984 40.800 0.037 0.000 1.408 256 D HN 0.368 nan 8.370 nan 0.000 0.554 257 Y N 1.352 121.597 120.300 -0.092 0.000 2.805 257 Y HA 0.103 4.653 4.550 -0.000 0.000 0.337 257 Y C 1.151 176.955 175.900 -0.161 0.000 1.252 257 Y CA 0.916 58.944 58.100 -0.119 0.000 1.515 257 Y CB 0.246 38.668 38.460 -0.064 0.000 1.305 257 Y HN 0.325 nan 8.280 nan 0.000 0.600 258 L N 0.035 121.199 121.223 -0.098 0.000 5.044 258 L HA -0.300 4.040 4.340 -0.000 0.000 0.412 258 L C -0.581 176.225 176.870 -0.107 0.000 0.971 258 L CA 0.202 54.946 54.840 -0.160 0.000 1.411 258 L CB -1.375 40.569 42.059 -0.193 0.000 1.884 258 L HN 0.603 nan 8.230 nan 0.000 0.631 259 D N 2.127 122.469 120.400 -0.097 0.000 2.424 259 D HA 0.227 4.867 4.640 -0.000 0.000 0.244 259 D C 0.733 176.983 176.300 -0.084 0.000 1.134 259 D CA 0.284 54.235 54.000 -0.082 0.000 0.881 259 D CB 0.628 41.376 40.800 -0.087 0.000 1.191 259 D HN 0.186 nan 8.370 nan 0.000 0.445 260 E N 1.434 121.594 120.200 -0.066 0.000 2.360 260 E HA 0.152 4.502 4.350 -0.000 0.000 0.269 260 E C -0.009 176.553 176.600 -0.063 0.000 1.022 260 E CA -0.212 56.154 56.400 -0.058 0.000 0.887 260 E CB 1.031 30.706 29.700 -0.042 0.000 0.990 260 E HN 0.262 nan 8.360 nan 0.000 0.426 261 I N 1.732 122.265 120.570 -0.060 0.000 2.530 261 I HA 0.364 4.534 4.170 -0.000 0.000 0.297 261 I C 0.230 176.314 176.117 -0.054 0.000 1.011 261 I CA -0.403 60.858 61.300 -0.066 0.000 1.107 261 I CB 1.366 39.323 38.000 -0.072 0.000 1.285 261 I HN 0.627 nan 8.210 nan 0.000 0.436 262 E N 6.326 126.492 120.200 -0.058 0.000 2.294 262 E HA 0.611 4.961 4.350 -0.000 0.000 0.272 262 E C -1.257 175.307 176.600 -0.061 0.000 0.896 262 E CA -0.457 55.913 56.400 -0.049 0.000 0.802 262 E CB 1.342 31.020 29.700 -0.037 0.000 1.267 262 E HN 0.541 nan 8.360 nan 0.000 0.406 263 I N 2.076 122.603 120.570 -0.073 0.000 2.499 263 I HA 0.612 4.782 4.170 -0.000 0.000 0.296 263 I C 0.552 176.629 176.117 -0.067 0.000 0.992 263 I CA -0.313 60.929 61.300 -0.097 0.000 1.297 263 I CB 1.573 39.476 38.000 -0.162 0.000 1.410 263 I HN 0.881 nan 8.210 nan 0.000 0.507 264 E N 0.000 120.164 120.200 -0.060 0.000 2.725 264 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 264 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 264 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440