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 3llf_1_B DATA FIRST_RESID 7 DATA SEQUENCE DVMDVMNRLI LAMDLMNRDD ALRVTGEVRE YIDTVKIGYP LVLSEGMDII DATA SEQUENCE AEFRKRFGCR IIADFKVADI PETNEKICRA TFKAGADAII VHGFPGADSV DATA SEQUENCE RACLNVAEEM GREVFLLTEM PHPGAEMFIQ GAADEIARMG VDLGVKNYVG DATA SEQUENCE PSTRPERLSR LREIIGQDSF LISPGVGAQG GDPGETLRFA DAIIVGRSIY DATA SEQUENCE LADNPAAAAA GIIESIK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.256 176.300 -0.073 0.000 2.045 7 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 7 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 8 V N -1.411 118.447 119.914 -0.093 0.000 2.919 8 V HA 0.715 4.833 4.120 -0.005 0.000 0.316 8 V C 0.832 176.739 176.094 -0.312 0.000 1.077 8 V CA -1.097 61.076 62.300 -0.211 0.000 0.977 8 V CB 1.339 33.071 31.823 -0.152 0.000 1.039 8 V HN 0.734 nan 8.190 nan 0.000 0.441 9 M N 1.001 120.289 119.600 -0.520 0.000 2.252 9 M HA 0.385 4.862 4.480 -0.005 0.000 0.321 9 M C -0.696 175.380 176.300 -0.372 0.000 1.070 9 M CA 0.734 55.780 55.300 -0.423 0.000 1.143 9 M CB -0.081 32.275 32.600 -0.407 0.000 1.498 9 M HN 0.649 nan 8.290 nan 0.000 0.445 10 D N 2.804 123.119 120.400 -0.141 0.000 2.303 10 D HA 0.426 5.063 4.640 -0.005 0.000 0.236 10 D C -1.013 175.314 176.300 0.045 0.000 1.068 10 D CA -0.314 53.678 54.000 -0.014 0.000 0.830 10 D CB 2.184 42.986 40.800 0.003 0.000 1.109 10 D HN 0.442 nan 8.370 nan 0.000 0.496 11 V N 3.731 123.729 119.914 0.141 0.000 2.347 11 V HA 0.189 4.306 4.120 -0.005 0.000 0.280 11 V C 0.763 176.928 176.094 0.118 0.000 1.021 11 V CA -0.650 61.742 62.300 0.154 0.000 0.847 11 V CB 1.535 33.512 31.823 0.257 0.000 0.990 11 V HN 0.517 nan 8.190 nan 0.000 0.444 12 M N 5.358 125.010 119.600 0.087 0.000 2.290 12 M HA 0.044 4.521 4.480 -0.005 0.000 0.356 12 M C 0.925 177.274 176.300 0.082 0.000 1.448 12 M CA 0.639 55.984 55.300 0.074 0.000 0.993 12 M CB -0.169 32.468 32.600 0.062 0.000 1.934 12 M HN 0.841 nan 8.290 nan 0.000 0.461 13 N N 3.102 121.847 118.700 0.075 0.000 2.713 13 N HA -0.235 4.502 4.740 -0.005 0.000 0.251 13 N C -0.355 175.194 175.510 0.066 0.000 1.117 13 N CA 1.405 54.498 53.050 0.072 0.000 0.770 13 N CB -1.031 37.510 38.487 0.089 0.000 1.137 13 N HN 0.816 nan 8.380 nan 0.000 0.566 14 R N -1.751 118.796 120.500 0.079 0.000 3.741 14 R HA -0.183 4.154 4.340 -0.005 0.000 0.292 14 R C -0.031 176.303 176.300 0.057 0.000 1.176 14 R CA 1.101 57.247 56.100 0.077 0.000 0.794 14 R CB -1.619 28.711 30.300 0.050 0.000 1.213 14 R HN 0.504 nan 8.270 nan 0.000 0.494 15 L N 1.005 122.265 121.223 0.063 0.000 2.349 15 L HA 0.559 4.896 4.340 -0.005 0.000 0.278 15 L C -0.499 176.402 176.870 0.052 0.000 0.996 15 L CA -0.893 53.974 54.840 0.046 0.000 0.825 15 L CB 1.189 43.272 42.059 0.040 0.000 1.243 15 L HN 0.022 nan 8.230 nan 0.000 0.412 16 I N 5.317 125.908 120.570 0.035 0.000 2.378 16 I HA 0.247 4.414 4.170 -0.005 0.000 0.291 16 I C -0.552 175.576 176.117 0.018 0.000 0.992 16 I CA -0.755 60.561 61.300 0.027 0.000 1.154 16 I CB 2.007 40.011 38.000 0.006 0.000 1.315 16 I HN 0.453 nan 8.210 nan 0.000 0.448 17 L N 7.065 128.303 121.223 0.024 0.000 2.319 17 L HA 0.525 4.863 4.340 -0.005 0.000 0.280 17 L C 0.268 177.158 176.870 0.033 0.000 1.099 17 L CA 0.139 55.002 54.840 0.038 0.000 0.828 17 L CB 0.968 43.054 42.059 0.044 0.000 1.150 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.265 129.125 122.820 0.066 0.000 2.391 18 A HA 0.465 4.782 4.320 -0.005 0.000 0.316 18 A C -0.077 177.578 177.584 0.119 0.000 1.381 18 A CA -0.507 51.570 52.037 0.066 0.000 0.998 18 A CB -0.281 18.771 19.000 0.086 0.000 1.147 18 A HN 0.756 nan 8.150 nan 0.000 0.545 19 M N 3.118 122.713 119.600 -0.008 0.000 2.664 19 M HA 0.258 4.735 4.480 -0.005 0.000 0.332 19 M C -0.673 175.493 176.300 -0.224 0.000 1.354 19 M CA -0.643 54.593 55.300 -0.107 0.000 1.399 19 M CB -0.282 32.278 32.600 -0.067 0.000 1.224 19 M HN 0.508 nan 8.290 nan 0.000 0.479 20 D N 3.780 123.947 120.400 -0.388 0.000 2.388 20 D HA 0.164 4.802 4.640 -0.005 0.000 0.221 20 D C 0.093 176.152 176.300 -0.402 0.000 1.133 20 D CA 0.147 53.973 54.000 -0.290 0.000 0.831 20 D CB 0.213 40.983 40.800 -0.050 0.000 0.962 20 D HN 0.490 nan 8.370 nan 0.000 0.502 21 L N 0.370 121.255 121.223 -0.564 0.000 2.467 21 L HA 0.158 4.495 4.340 -0.005 0.000 0.270 21 L C 1.672 178.456 176.870 -0.143 0.000 1.205 21 L CA 0.113 54.747 54.840 -0.343 0.000 0.828 21 L CB 0.752 42.650 42.059 -0.268 0.000 1.101 21 L HN -0.197 nan 8.230 nan 0.000 0.479 22 M N 1.336 120.896 119.600 -0.068 0.000 2.333 22 M HA 0.099 4.576 4.480 -0.005 0.000 0.257 22 M C -0.346 175.956 176.300 0.003 0.000 1.078 22 M CA -0.029 55.257 55.300 -0.024 0.000 1.005 22 M CB -0.008 32.585 32.600 -0.011 0.000 1.444 22 M HN 0.664 nan 8.290 nan 0.000 0.496 23 N N -0.619 118.088 118.700 0.011 0.000 2.321 23 N HA 0.303 5.041 4.740 -0.005 0.000 0.299 23 N C 0.284 175.827 175.510 0.055 0.000 1.048 23 N CA -0.878 52.191 53.050 0.030 0.000 0.836 23 N CB 1.188 39.690 38.487 0.026 0.000 1.269 23 N HN -0.046 nan 8.380 nan 0.000 0.486 24 R N 1.294 121.836 120.500 0.071 0.000 2.096 24 R HA -0.218 4.120 4.340 -0.005 0.000 0.240 24 R C 0.280 176.637 176.300 0.094 0.000 1.139 24 R CA 2.109 58.273 56.100 0.106 0.000 0.952 24 R CB -0.347 30.008 30.300 0.091 0.000 0.854 24 R HN 0.711 nan 8.270 nan 0.000 0.436 25 D N 0.513 120.949 120.400 0.060 0.000 2.092 25 D HA -0.168 4.469 4.640 -0.005 0.000 0.193 25 D C 1.543 177.875 176.300 0.055 0.000 0.994 25 D CA 1.460 55.489 54.000 0.048 0.000 0.828 25 D CB -0.455 40.366 40.800 0.035 0.000 0.963 25 D HN 0.324 nan 8.370 nan 0.000 0.450 26 D N 0.640 121.071 120.400 0.052 0.000 2.117 26 D HA -0.079 4.558 4.640 -0.005 0.000 0.197 26 D C 2.072 178.409 176.300 0.062 0.000 0.987 26 D CA 1.267 55.296 54.000 0.049 0.000 0.829 26 D CB -0.372 40.449 40.800 0.035 0.000 0.961 26 D HN 0.137 nan 8.370 nan 0.000 0.460 27 A N 0.721 123.594 122.820 0.087 0.000 1.877 27 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 27 A C 2.404 180.101 177.584 0.188 0.000 1.186 27 A CA 1.025 53.158 52.037 0.160 0.000 0.620 27 A CB -0.832 18.323 19.000 0.259 0.000 0.822 27 A HN 0.206 nan 8.150 nan 0.000 0.443 28 L N -1.335 119.969 121.223 0.135 0.000 2.093 28 L HA -0.144 4.194 4.340 -0.005 0.000 0.208 28 L C 2.810 179.744 176.870 0.106 0.000 1.085 28 L CA 1.588 56.469 54.840 0.067 0.000 0.755 28 L CB -0.458 41.613 42.059 0.021 0.000 0.904 28 L HN 0.460 nan 8.230 nan 0.000 0.435 29 R N 0.079 120.623 120.500 0.074 0.000 2.070 29 R HA -0.143 4.194 4.340 -0.005 0.000 0.233 29 R C 2.241 178.570 176.300 0.049 0.000 1.137 29 R CA 1.690 57.828 56.100 0.063 0.000 0.945 29 R CB -0.220 30.111 30.300 0.051 0.000 0.845 29 R HN 0.118 nan 8.270 nan 0.000 0.430 30 V N 0.492 120.434 119.914 0.047 0.000 2.343 30 V HA -0.229 3.888 4.120 -0.005 0.000 0.247 30 V C 2.227 178.319 176.094 -0.003 0.000 1.051 30 V CA 2.303 64.630 62.300 0.045 0.000 1.036 30 V CB -0.599 31.271 31.823 0.077 0.000 0.654 30 V HN 0.490 nan 8.190 nan 0.000 0.451 31 T N 0.371 114.882 114.554 -0.073 0.000 2.788 31 T HA -0.105 4.242 4.350 -0.005 0.000 0.268 31 T C 1.918 176.375 174.700 -0.404 0.000 1.044 31 T CA 1.483 63.405 62.100 -0.296 0.000 1.139 31 T CB -0.590 67.950 68.868 -0.546 0.000 0.867 31 T HN 0.627 nan 8.240 nan 0.000 0.454 32 G N 1.235 109.928 108.800 -0.178 0.000 2.422 32 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.218 32 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.218 32 G C 1.422 176.334 174.900 0.021 0.000 1.146 32 G CA 0.552 45.684 45.100 0.052 0.000 0.769 32 G HN 0.508 nan 8.290 nan 0.000 0.547 33 E N -0.242 119.973 120.200 0.024 0.000 2.204 33 E HA -0.075 4.272 4.350 -0.005 0.000 0.195 33 E C 2.278 178.935 176.600 0.095 0.000 0.990 33 E CA 1.262 57.696 56.400 0.056 0.000 0.821 33 E CB 0.006 29.743 29.700 0.061 0.000 0.750 33 E HN 0.512 nan 8.360 nan 0.000 0.477 34 V N -0.920 119.040 119.914 0.077 0.000 3.319 34 V HA 0.171 4.289 4.120 -0.005 0.000 0.317 34 V C 1.682 177.841 176.094 0.108 0.000 1.411 34 V CA -0.097 62.327 62.300 0.206 0.000 1.112 34 V CB -0.059 31.864 31.823 0.166 0.000 1.031 34 V HN 0.128 nan 8.190 nan 0.000 0.448 35 R N 2.364 122.846 120.500 -0.030 0.000 2.159 35 R HA -0.179 4.159 4.340 -0.005 0.000 0.237 35 R C 1.804 178.066 176.300 -0.064 0.000 1.131 35 R CA 1.947 58.008 56.100 -0.066 0.000 0.982 35 R CB -0.598 29.695 30.300 -0.011 0.000 0.868 35 R HN 0.781 nan 8.270 nan 0.000 0.453 36 E N 0.372 120.464 120.200 -0.180 0.000 2.347 36 E HA -0.174 4.173 4.350 -0.005 0.000 0.196 36 E C 0.654 177.040 176.600 -0.356 0.000 1.008 36 E CA 0.765 56.973 56.400 -0.319 0.000 0.852 36 E CB -0.198 29.200 29.700 -0.502 0.000 0.783 36 E HN 0.645 nan 8.360 nan 0.000 0.505 37 Y N 1.367 121.666 120.300 -0.001 0.000 2.462 37 Y HA 0.322 4.869 4.550 -0.005 0.000 0.261 37 Y C 1.131 177.034 175.900 0.005 0.000 1.146 37 Y CA -0.502 57.600 58.100 0.002 0.000 1.283 37 Y CB 0.421 38.880 38.460 -0.001 0.000 1.090 37 Y HN 0.103 nan 8.280 nan 0.000 0.526 38 I N -3.031 117.609 120.570 0.116 0.000 2.994 38 I HA 0.450 4.617 4.170 -0.005 0.000 0.306 38 I C -0.673 175.477 176.117 0.055 0.000 1.195 38 I CA -0.919 60.431 61.300 0.082 0.000 1.001 38 I CB 2.680 40.723 38.000 0.072 0.000 1.244 38 I HN -0.124 nan 8.210 nan 0.000 0.437 39 D N 1.087 121.524 120.400 0.061 0.000 2.539 39 D HA 0.160 4.797 4.640 -0.005 0.000 0.232 39 D C -0.380 175.962 176.300 0.071 0.000 1.256 39 D CA 0.065 54.103 54.000 0.065 0.000 0.810 39 D CB 0.855 41.689 40.800 0.057 0.000 1.090 39 D HN 0.580 nan 8.370 nan 0.000 0.519 40 T N 0.413 115.006 114.554 0.065 0.000 2.937 40 T HA 0.519 4.867 4.350 -0.005 0.000 0.297 40 T C -0.824 173.900 174.700 0.041 0.000 0.991 40 T CA -0.508 61.627 62.100 0.058 0.000 0.990 40 T CB 2.398 71.305 68.868 0.066 0.000 0.991 40 T HN -0.112 nan 8.240 nan 0.000 0.440 41 V N 3.288 123.222 119.914 0.033 0.000 2.604 41 V HA 0.542 4.659 4.120 -0.005 0.000 0.305 41 V C -0.102 175.952 176.094 -0.067 0.000 1.043 41 V CA -1.016 61.289 62.300 0.008 0.000 0.888 41 V CB 2.121 33.990 31.823 0.077 0.000 0.995 41 V HN 0.733 nan 8.190 nan 0.000 0.429 42 K N 4.773 125.117 120.400 -0.092 0.000 2.240 42 K HA 0.656 4.974 4.320 -0.005 0.000 0.271 42 K C -1.237 175.261 176.600 -0.169 0.000 1.018 42 K CA -0.432 55.767 56.287 -0.146 0.000 0.874 42 K CB 0.902 33.323 32.500 -0.132 0.000 1.098 42 K HN 0.633 nan 8.250 nan 0.000 0.458 43 I N 3.367 123.803 120.570 -0.223 0.000 2.433 43 I HA 0.379 4.546 4.170 -0.005 0.000 0.292 43 I C 0.526 176.560 176.117 -0.138 0.000 1.001 43 I CA -0.717 60.447 61.300 -0.227 0.000 1.119 43 I CB 2.043 39.852 38.000 -0.319 0.000 1.289 43 I HN 0.784 nan 8.210 nan 0.000 0.438 44 G N 3.294 112.063 108.800 -0.053 0.000 3.075 44 G HA2 0.310 4.267 3.960 -0.005 0.000 0.253 44 G HA3 0.310 4.267 3.960 -0.005 0.000 0.253 44 G C 0.094 175.044 174.900 0.084 0.000 1.353 44 G CA -0.248 44.868 45.100 0.026 0.000 1.051 44 G HN 0.596 nan 8.290 nan 0.000 0.553 45 Y N 0.352 120.691 120.300 0.065 0.000 2.293 45 Y HA -0.055 4.492 4.550 -0.004 0.000 0.291 45 Y C 0.031 175.894 175.900 -0.062 0.000 1.137 45 Y CA 0.911 58.954 58.100 -0.096 0.000 1.202 45 Y CB -0.482 37.877 38.460 -0.169 0.000 0.990 45 Y HN 0.320 nan 8.280 nan 0.000 0.537 46 P HA -0.236 nan 4.420 nan 0.000 0.215 46 P C 1.591 178.905 177.300 0.025 0.000 1.157 46 P CA 1.343 64.473 63.100 0.049 0.000 0.874 46 P CB 0.005 31.720 31.700 0.024 0.000 0.790 47 L N -0.983 120.246 121.223 0.009 0.000 2.068 47 L HA -0.059 4.279 4.340 -0.005 0.000 0.204 47 L C 2.190 179.076 176.870 0.027 0.000 1.076 47 L CA 1.663 56.500 54.840 -0.004 0.000 0.753 47 L CB -1.150 40.875 42.059 -0.057 0.000 0.910 47 L HN -0.212 nan 8.230 nan 0.000 0.439 48 V N -0.093 119.856 119.914 0.058 0.000 2.343 48 V HA -0.289 3.828 4.120 -0.005 0.000 0.247 48 V C 2.506 178.632 176.094 0.054 0.000 1.051 48 V CA 1.978 64.329 62.300 0.084 0.000 1.036 48 V CB -0.517 31.402 31.823 0.159 0.000 0.654 48 V HN 0.423 nan 8.190 nan 0.000 0.451 49 L N -0.631 120.617 121.223 0.041 0.000 2.291 49 L HA -0.062 4.275 4.340 -0.005 0.000 0.214 49 L C 2.401 179.265 176.870 -0.009 0.000 1.120 49 L CA 1.059 55.889 54.840 -0.017 0.000 0.799 49 L CB -0.431 41.588 42.059 -0.067 0.000 0.925 49 L HN 0.299 nan 8.230 nan 0.000 0.446 50 S N -0.818 114.886 115.700 0.007 0.000 2.421 50 S HA -0.013 4.454 4.470 -0.005 0.000 0.224 50 S C 1.584 176.195 174.600 0.017 0.000 1.035 50 S CA 0.692 58.897 58.200 0.008 0.000 0.953 50 S CB 0.171 63.377 63.200 0.010 0.000 0.810 50 S HN 0.371 nan 8.310 nan 0.000 0.497 51 E N 0.180 120.397 120.200 0.029 0.000 2.490 51 E HA 0.344 4.691 4.350 -0.005 0.000 0.209 51 E C 0.784 177.410 176.600 0.043 0.000 0.971 51 E CA 0.283 56.707 56.400 0.040 0.000 0.988 51 E CB 0.974 30.710 29.700 0.060 0.000 1.029 51 E HN 0.405 nan 8.360 nan 0.000 0.496 52 G N 1.664 110.487 108.800 0.040 0.000 2.650 52 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.686 52 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.686 52 G C 0.555 175.493 174.900 0.063 0.000 1.205 52 G CA -0.222 44.904 45.100 0.043 0.000 0.781 52 G HN -0.091 nan 8.290 nan 0.000 0.648 53 M N 0.398 120.039 119.600 0.069 0.000 2.358 53 M HA -0.045 4.432 4.480 -0.005 0.000 0.264 53 M C 1.833 178.184 176.300 0.086 0.000 1.064 53 M CA 1.642 56.999 55.300 0.096 0.000 1.093 53 M CB -0.878 31.781 32.600 0.099 0.000 1.401 53 M HN 0.618 nan 8.290 nan 0.000 0.440 54 D N 0.353 120.797 120.400 0.072 0.000 2.309 54 D HA -0.110 4.527 4.640 -0.005 0.000 0.212 54 D C 1.745 178.103 176.300 0.097 0.000 0.968 54 D CA 0.581 54.625 54.000 0.073 0.000 0.882 54 D CB -0.275 40.559 40.800 0.058 0.000 0.918 54 D HN 0.281 nan 8.370 nan 0.000 0.503 55 I N 0.621 121.256 120.570 0.108 0.000 2.454 55 I HA -0.188 3.979 4.170 -0.005 0.000 0.254 55 I C 1.906 178.136 176.117 0.188 0.000 1.156 55 I CA 0.767 62.166 61.300 0.166 0.000 1.433 55 I CB -0.049 38.030 38.000 0.132 0.000 1.082 55 I HN -0.044 nan 8.210 nan 0.000 0.432 56 I N 0.211 120.839 120.570 0.097 0.000 2.142 56 I HA -0.297 3.871 4.170 -0.005 0.000 0.240 56 I C 2.564 178.765 176.117 0.140 0.000 1.078 56 I CA 1.433 62.777 61.300 0.072 0.000 1.343 56 I CB -0.700 37.322 38.000 0.037 0.000 1.046 56 I HN 0.246 nan 8.210 nan 0.000 0.405 57 A N 0.109 122.998 122.820 0.114 0.000 1.972 57 A HA -0.260 4.057 4.320 -0.005 0.000 0.219 57 A C 2.274 179.923 177.584 0.108 0.000 1.169 57 A CA 1.877 53.973 52.037 0.098 0.000 0.635 57 A CB -0.635 18.406 19.000 0.068 0.000 0.810 57 A HN 0.525 nan 8.150 nan 0.000 0.446 58 E N -1.230 119.052 120.200 0.138 0.000 2.077 58 E HA -0.188 4.159 4.350 -0.005 0.000 0.193 58 E C 1.593 178.249 176.600 0.094 0.000 0.989 58 E CA 1.254 57.712 56.400 0.096 0.000 0.800 58 E CB -0.246 29.526 29.700 0.120 0.000 0.746 58 E HN 0.557 nan 8.360 nan 0.000 0.452 59 F N 1.070 121.054 119.950 0.056 0.000 2.134 59 F HA -0.071 4.454 4.527 -0.004 0.000 0.299 59 F C 2.498 178.383 175.800 0.142 0.000 1.097 59 F CA 1.362 59.471 58.000 0.181 0.000 1.264 59 F CB -0.221 38.924 39.000 0.242 0.000 1.001 59 F HN -0.045 nan 8.300 nan 0.000 0.479 60 R N -0.032 120.628 120.500 0.267 0.000 2.096 60 R HA -0.185 4.153 4.340 -0.005 0.000 0.235 60 R C 2.206 178.544 176.300 0.063 0.000 1.127 60 R CA 1.602 57.798 56.100 0.159 0.000 0.968 60 R CB -0.384 29.984 30.300 0.115 0.000 0.861 60 R HN 0.244 nan 8.270 nan 0.000 0.440 61 K N 0.882 121.284 120.400 0.005 0.000 2.116 61 K HA -0.068 4.250 4.320 -0.005 0.000 0.203 61 K C 2.021 178.524 176.600 -0.163 0.000 1.052 61 K CA 0.939 57.191 56.287 -0.058 0.000 0.952 61 K CB 0.188 32.656 32.500 -0.052 0.000 0.729 61 K HN 0.038 nan 8.250 nan 0.000 0.446 62 R N -0.970 119.328 120.500 -0.337 0.000 2.153 62 R HA -0.004 4.334 4.340 -0.005 0.000 0.218 62 R C 1.171 177.013 176.300 -0.762 0.000 1.072 62 R CA 1.141 56.839 56.100 -0.669 0.000 0.990 62 R CB 0.114 29.752 30.300 -1.103 0.000 0.889 62 R HN 0.215 nan 8.270 nan 0.000 0.452 63 F N -1.583 118.332 119.950 -0.058 0.000 2.767 63 F HA 0.334 4.858 4.527 -0.005 0.000 0.323 63 F C 1.249 177.048 175.800 -0.001 0.000 1.091 63 F CA -0.026 57.952 58.000 -0.036 0.000 1.192 63 F CB 1.046 40.024 39.000 -0.038 0.000 1.056 63 F HN 0.041 nan 8.300 nan 0.000 0.571 64 G N 1.839 110.712 108.800 0.122 0.000 2.283 64 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.280 64 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.280 64 G C 0.240 175.210 174.900 0.118 0.000 1.029 64 G CA 0.238 45.393 45.100 0.091 0.000 0.840 64 G HN 0.570 nan 8.290 nan 0.000 0.505 65 C N -1.559 117.846 119.300 0.175 0.000 2.349 65 C HA 0.916 5.374 4.460 -0.005 0.000 0.361 65 C C 0.898 175.962 174.990 0.122 0.000 1.189 65 C CA -1.624 57.486 59.018 0.154 0.000 2.155 65 C CB 1.469 29.327 27.740 0.198 0.000 2.336 65 C HN 0.791 nan 8.230 nan 0.000 0.540 66 R N 1.273 121.827 120.500 0.089 0.000 2.441 66 R HA 0.595 4.932 4.340 -0.005 0.000 0.284 66 R C -0.967 175.368 176.300 0.057 0.000 1.070 66 R CA -0.372 55.765 56.100 0.063 0.000 1.047 66 R CB 0.420 30.748 30.300 0.047 0.000 1.016 66 R HN 0.776 nan 8.270 nan 0.000 0.477 67 I N 6.175 126.765 120.570 0.034 0.000 2.436 67 I HA 0.318 4.485 4.170 -0.005 0.000 0.289 67 I C -0.107 175.971 176.117 -0.064 0.000 1.010 67 I CA -0.815 60.475 61.300 -0.016 0.000 1.098 67 I CB 1.720 39.709 38.000 -0.018 0.000 1.266 67 I HN 0.648 nan 8.210 nan 0.000 0.434 68 I N 5.218 125.709 120.570 -0.131 0.000 2.330 68 I HA 0.394 4.562 4.170 -0.005 0.000 0.289 68 I C 0.530 176.462 176.117 -0.308 0.000 1.001 68 I CA -0.631 60.548 61.300 -0.201 0.000 1.193 68 I CB 1.777 39.600 38.000 -0.294 0.000 1.345 68 I HN 0.612 nan 8.210 nan 0.000 0.461 69 A N 4.656 127.218 122.820 -0.430 0.000 2.343 69 A HA 0.173 4.490 4.320 -0.005 0.000 0.305 69 A C -0.034 177.111 177.584 -0.732 0.000 1.308 69 A CA -0.315 51.224 52.037 -0.829 0.000 0.949 69 A CB -0.041 18.125 19.000 -1.389 0.000 1.148 69 A HN 0.677 nan 8.150 nan 0.000 0.545 70 D N 3.088 123.213 120.400 -0.458 0.000 2.558 70 D HA 0.189 4.826 4.640 -0.005 0.000 0.221 70 D C 0.057 176.315 176.300 -0.069 0.000 1.143 70 D CA -0.029 53.832 54.000 -0.231 0.000 1.010 70 D CB -0.613 40.099 40.800 -0.147 0.000 1.068 70 D HN 0.560 nan 8.370 nan 0.000 0.511 71 F N 1.134 120.849 119.950 -0.392 0.000 2.695 71 F HA 0.130 4.655 4.527 -0.004 0.000 0.303 71 F C 1.171 176.908 175.800 -0.105 0.000 1.091 71 F CA -0.745 56.933 58.000 -0.535 0.000 1.300 71 F CB 0.262 38.949 39.000 -0.522 0.000 1.071 71 F HN -0.010 nan 8.300 nan 0.000 0.578 72 K N 1.646 122.091 120.400 0.074 0.000 3.356 72 K HA -0.191 4.126 4.320 -0.005 0.000 0.270 72 K C -0.293 176.425 176.600 0.196 0.000 0.901 72 K CA -0.223 56.091 56.287 0.045 0.000 0.688 72 K CB -1.521 31.024 32.500 0.075 0.000 1.460 72 K HN 0.031 nan 8.250 nan 0.000 0.458 73 V N 0.483 120.479 119.914 0.137 0.000 2.539 73 V HA 0.022 4.139 4.120 -0.005 0.000 0.300 73 V C 1.116 177.260 176.094 0.083 0.000 1.019 73 V CA 1.296 63.670 62.300 0.124 0.000 1.160 73 V CB 0.845 32.710 31.823 0.070 0.000 0.901 73 V HN 0.569 nan 8.190 nan 0.000 0.481 74 A N 3.878 126.726 122.820 0.046 0.000 3.292 74 A HA 0.420 4.737 4.320 -0.005 0.000 0.231 74 A C -0.172 177.351 177.584 -0.101 0.000 0.952 74 A CA -0.449 51.523 52.037 -0.109 0.000 1.044 74 A CB 0.050 18.963 19.000 -0.144 0.000 1.236 74 A HN 0.730 nan 8.150 nan 0.000 0.525 75 D N 0.060 120.425 120.400 -0.059 0.000 2.650 75 D HA 0.536 5.173 4.640 -0.005 0.000 0.255 75 D C 0.471 176.743 176.300 -0.047 0.000 1.135 75 D CA -0.345 53.630 54.000 -0.041 0.000 1.099 75 D CB 1.512 42.303 40.800 -0.016 0.000 1.273 75 D HN 0.469 nan 8.370 nan 0.000 0.628 76 I N -1.902 118.651 120.570 -0.029 0.000 3.004 76 I HA 0.226 4.393 4.170 -0.005 0.000 0.287 76 I C -1.820 174.287 176.117 -0.017 0.000 1.144 76 I CA -1.423 59.863 61.300 -0.023 0.000 1.353 76 I CB 0.323 38.315 38.000 -0.014 0.000 1.417 76 I HN 0.113 nan 8.210 nan 0.000 0.602 77 P HA -0.253 nan 4.420 nan 0.000 0.215 77 P C 1.447 178.747 177.300 -0.000 0.000 1.163 77 P CA 1.889 64.986 63.100 -0.005 0.000 0.894 77 P CB 0.081 31.780 31.700 -0.002 0.000 0.791 78 E N -1.305 118.895 120.200 -0.000 0.000 2.085 78 E HA -0.164 4.183 4.350 -0.005 0.000 0.194 78 E C 1.654 178.256 176.600 0.002 0.000 0.994 78 E CA 1.848 58.250 56.400 0.003 0.000 0.801 78 E CB -0.528 29.173 29.700 0.001 0.000 0.743 78 E HN 0.126 nan 8.360 nan 0.000 0.453 79 T N 0.618 115.171 114.554 -0.002 0.000 2.857 79 T HA -0.075 4.273 4.350 -0.005 0.000 0.266 79 T C 1.531 176.233 174.700 0.002 0.000 1.048 79 T CA 1.063 63.162 62.100 -0.002 0.000 1.139 79 T CB -0.288 68.576 68.868 -0.007 0.000 0.874 79 T HN 0.168 nan 8.240 nan 0.000 0.455 80 N N 1.200 119.900 118.700 0.001 0.000 2.104 80 N HA -0.103 4.634 4.740 -0.005 0.000 0.190 80 N C 1.808 177.321 175.510 0.006 0.000 1.024 80 N CA 1.056 54.108 53.050 0.004 0.000 0.853 80 N CB -0.309 38.177 38.487 -0.001 0.000 1.008 80 N HN 0.579 nan 8.380 nan 0.000 0.424 81 E N 0.931 121.138 120.200 0.011 0.000 2.058 81 E HA -0.185 4.162 4.350 -0.005 0.000 0.194 81 E C 1.435 178.045 176.600 0.017 0.000 0.997 81 E CA 1.166 57.578 56.400 0.021 0.000 0.801 81 E CB 0.093 29.808 29.700 0.024 0.000 0.746 81 E HN 0.306 nan 8.360 nan 0.000 0.450 82 K N 0.192 120.599 120.400 0.012 0.000 2.057 82 K HA -0.112 4.205 4.320 -0.005 0.000 0.207 82 K C 2.264 178.868 176.600 0.005 0.000 1.049 82 K CA 1.435 57.729 56.287 0.011 0.000 0.931 82 K CB -0.139 32.365 32.500 0.008 0.000 0.714 82 K HN 0.231 nan 8.250 nan 0.000 0.440 83 I N 0.813 121.386 120.570 0.005 0.000 2.179 83 I HA -0.360 3.807 4.170 -0.005 0.000 0.242 83 I C 2.431 178.521 176.117 -0.045 0.000 1.088 83 I CA 0.992 62.303 61.300 0.018 0.000 1.357 83 I CB -0.376 37.655 38.000 0.053 0.000 1.051 83 I HN 0.265 nan 8.210 nan 0.000 0.409 84 C N 0.168 119.402 119.300 -0.110 0.000 2.429 84 C HA -0.153 4.304 4.460 -0.005 0.000 0.277 84 C C 2.971 177.772 174.990 -0.315 0.000 1.262 84 C CA 0.818 59.630 59.018 -0.343 0.000 1.733 84 C CB -1.157 26.469 27.740 -0.191 0.000 2.010 84 C HN 0.447 nan 8.230 nan 0.000 0.483 85 R N 0.997 121.473 120.500 -0.041 0.000 2.073 85 R HA -0.128 4.209 4.340 -0.005 0.000 0.234 85 R C 2.260 178.585 176.300 0.041 0.000 1.134 85 R CA 1.763 57.904 56.100 0.067 0.000 0.952 85 R CB -0.415 29.927 30.300 0.071 0.000 0.850 85 R HN 0.490 nan 8.270 nan 0.000 0.433 86 A N -0.217 122.610 122.820 0.011 0.000 1.902 86 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 86 A C 2.159 179.763 177.584 0.033 0.000 1.181 86 A CA 2.043 54.100 52.037 0.033 0.000 0.623 86 A CB -0.836 18.186 19.000 0.038 0.000 0.818 86 A HN 0.449 nan 8.150 nan 0.000 0.443 87 T N -0.472 114.058 114.554 -0.039 0.000 2.777 87 T HA -0.072 4.276 4.350 -0.005 0.000 0.266 87 T C 1.476 176.139 174.700 -0.061 0.000 1.040 87 T CA 1.519 63.573 62.100 -0.076 0.000 1.141 87 T CB -0.384 68.340 68.868 -0.240 0.000 0.868 87 T HN 0.396 nan 8.240 nan 0.000 0.444 88 F N 1.568 121.528 119.950 0.017 0.000 2.259 88 F HA 0.167 4.692 4.527 -0.003 0.000 0.298 88 F C 2.235 178.042 175.800 0.012 0.000 1.088 88 F CA 0.215 58.215 58.000 0.000 0.000 1.358 88 F CB -0.554 38.445 39.000 -0.002 0.000 1.040 88 F HN 0.077 nan 8.300 nan 0.000 0.505 89 K N 0.028 120.542 120.400 0.190 0.000 2.147 89 K HA -0.060 4.257 4.320 -0.005 0.000 0.205 89 K C 2.043 178.701 176.600 0.096 0.000 1.049 89 K CA 1.091 57.449 56.287 0.119 0.000 0.936 89 K CB -0.361 32.192 32.500 0.088 0.000 0.722 89 K HN 0.187 nan 8.250 nan 0.000 0.446 90 A N 0.181 123.058 122.820 0.095 0.000 2.235 90 A HA 0.128 4.445 4.320 -0.005 0.000 0.208 90 A C 1.410 179.043 177.584 0.081 0.000 1.172 90 A CA 1.057 53.143 52.037 0.081 0.000 0.786 90 A CB -0.299 18.752 19.000 0.085 0.000 0.804 90 A HN 0.445 nan 8.150 nan 0.000 0.479 91 G N -2.287 106.572 108.800 0.099 0.000 2.179 91 G HA2 0.127 4.084 3.960 -0.005 0.000 0.220 91 G HA3 0.127 4.084 3.960 -0.005 0.000 0.220 91 G C 0.458 175.415 174.900 0.096 0.000 0.990 91 G CA 0.097 45.250 45.100 0.089 0.000 0.646 91 G HN 1.579 nan 8.290 nan 0.000 0.517 92 A N 0.514 123.401 122.820 0.113 0.000 2.511 92 A HA 0.483 4.800 4.320 -0.005 0.000 0.242 92 A C 1.194 178.885 177.584 0.180 0.000 1.069 92 A CA 1.004 53.098 52.037 0.095 0.000 0.763 92 A CB 0.229 19.223 19.000 -0.010 0.000 1.001 92 A HN 0.280 nan 8.150 nan 0.000 0.498 93 D N 0.804 121.260 120.400 0.094 0.000 2.249 93 D HA 0.246 4.883 4.640 -0.005 0.000 0.205 93 D C 0.725 177.086 176.300 0.102 0.000 0.962 93 D CA 1.707 55.742 54.000 0.058 0.000 0.860 93 D CB 0.286 41.107 40.800 0.035 0.000 0.955 93 D HN 0.710 nan 8.370 nan 0.000 0.505 94 A N 0.179 123.112 122.820 0.188 0.000 2.609 94 A HA 0.678 4.995 4.320 -0.005 0.000 0.291 94 A C -1.564 176.135 177.584 0.192 0.000 1.096 94 A CA -0.585 51.625 52.037 0.289 0.000 0.684 94 A CB 1.984 21.203 19.000 0.364 0.000 1.282 94 A HN 0.076 nan 8.150 nan 0.000 0.412 95 I N 0.601 121.295 120.570 0.208 0.000 2.686 95 I HA 0.565 4.733 4.170 -0.005 0.000 0.295 95 I C -1.495 174.639 176.117 0.028 0.000 1.114 95 I CA -1.074 60.190 61.300 -0.060 0.000 1.038 95 I CB 1.655 39.518 38.000 -0.227 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.244 127.764 120.570 -0.083 0.000 2.331 96 I HA 0.381 4.548 4.170 -0.005 0.000 0.292 96 I C -0.726 175.374 176.117 -0.029 0.000 0.998 96 I CA -0.622 60.664 61.300 -0.023 0.000 1.267 96 I CB 1.521 39.459 38.000 -0.104 0.000 1.386 96 I HN 0.184 nan 8.210 nan 0.000 0.476 97 V N 5.527 125.441 119.914 -0.001 0.000 2.604 97 V HA 0.336 4.453 4.120 -0.005 0.000 0.305 97 V C 0.008 176.097 176.094 -0.009 0.000 1.043 97 V CA -0.852 61.447 62.300 -0.002 0.000 0.888 97 V CB 1.815 33.648 31.823 0.016 0.000 0.995 97 V HN 0.559 nan 8.190 nan 0.000 0.429 98 H N 2.279 121.345 119.070 -0.006 0.000 2.629 98 H HA 0.236 4.791 4.556 -0.003 0.000 0.357 98 H C 1.010 176.296 175.328 -0.071 0.000 1.121 98 H CA 0.890 56.929 56.048 -0.015 0.000 1.406 98 H CB 1.909 31.573 29.762 -0.164 0.000 1.456 98 H HN 0.844 nan 8.280 nan 0.000 0.579 99 G N 2.701 111.620 108.800 0.200 0.000 2.796 99 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.210 99 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.210 99 G C 1.401 176.370 174.900 0.115 0.000 1.146 99 G CA -0.080 45.094 45.100 0.123 0.000 0.779 99 G HN 0.638 nan 8.290 nan 0.000 0.535 100 F N 1.863 121.885 119.950 0.121 0.000 2.269 100 F HA 0.116 4.637 4.527 -0.009 0.000 0.301 100 F C -0.416 175.396 175.800 0.020 0.000 1.082 100 F CA 0.235 58.265 58.000 0.050 0.000 1.360 100 F CB -1.400 37.603 39.000 0.004 0.000 1.041 100 F HN 0.020 nan 8.300 nan 0.000 0.512 101 P HA 0.238 nan 4.420 nan 0.000 0.242 101 P C 0.335 177.598 177.300 -0.062 0.000 1.197 101 P CA 1.198 64.162 63.100 -0.227 0.000 0.765 101 P CB -0.016 31.463 31.700 -0.368 0.000 0.936 102 G N -1.277 107.511 108.800 -0.019 0.000 2.497 102 G HA2 0.080 4.038 3.960 -0.005 0.000 0.686 102 G HA3 0.080 4.038 3.960 -0.005 0.000 0.686 102 G C 0.705 175.610 174.900 0.008 0.000 1.288 102 G CA -0.475 44.632 45.100 0.011 0.000 0.899 102 G HN 0.068 nan 8.290 nan 0.000 0.608 103 A N -0.198 122.633 122.820 0.019 0.000 1.933 103 A HA 0.053 4.370 4.320 -0.005 0.000 0.218 103 A C 2.169 179.759 177.584 0.010 0.000 1.175 103 A CA 2.679 54.727 52.037 0.019 0.000 0.628 103 A CB -0.614 18.400 19.000 0.024 0.000 0.814 103 A HN 1.415 nan 8.150 nan 0.000 0.444 104 D N -0.251 120.153 120.400 0.006 0.000 2.144 104 D HA -0.094 4.543 4.640 -0.005 0.000 0.199 104 D C 1.814 178.113 176.300 -0.002 0.000 0.984 104 D CA 1.628 55.630 54.000 0.003 0.000 0.834 104 D CB -0.944 39.857 40.800 0.002 0.000 0.955 104 D HN 0.291 nan 8.370 nan 0.000 0.465 105 S N -0.399 115.293 115.700 -0.013 0.000 2.402 105 S HA -0.054 4.413 4.470 -0.005 0.000 0.229 105 S C 2.166 176.758 174.600 -0.014 0.000 1.021 105 S CA 0.690 58.877 58.200 -0.023 0.000 0.974 105 S CB -0.152 63.016 63.200 -0.054 0.000 0.800 105 S HN 0.191 nan 8.310 nan 0.000 0.484 106 V N 1.513 121.422 119.914 -0.008 0.000 2.323 106 V HA -0.075 4.042 4.120 -0.005 0.000 0.244 106 V C 2.433 178.532 176.094 0.007 0.000 1.041 106 V CA 1.564 63.864 62.300 0.001 0.000 1.025 106 V CB -0.528 31.299 31.823 0.007 0.000 0.656 106 V HN 0.362 nan 8.190 nan 0.000 0.451 107 R N 0.306 120.811 120.500 0.008 0.000 2.105 107 R HA -0.175 4.162 4.340 -0.005 0.000 0.239 107 R C 2.264 178.574 176.300 0.016 0.000 1.135 107 R CA 1.576 57.682 56.100 0.011 0.000 0.967 107 R CB -0.416 29.890 30.300 0.010 0.000 0.861 107 R HN 0.499 nan 8.270 nan 0.000 0.442 108 A N 0.182 123.011 122.820 0.015 0.000 1.940 108 A HA -0.199 4.118 4.320 -0.005 0.000 0.219 108 A C 2.402 180.008 177.584 0.037 0.000 1.176 108 A CA 1.671 53.720 52.037 0.021 0.000 0.631 108 A CB -0.795 18.213 19.000 0.013 0.000 0.814 108 A HN 0.587 nan 8.150 nan 0.000 0.446 109 C N -0.918 118.404 119.300 0.037 0.000 2.466 109 C HA 0.040 4.497 4.460 -0.005 0.000 0.278 109 C C 2.595 177.641 174.990 0.094 0.000 1.288 109 C CA 0.771 59.828 59.018 0.066 0.000 1.722 109 C CB -1.468 26.300 27.740 0.047 0.000 2.017 109 C HN 0.624 nan 8.230 nan 0.000 0.488 110 L N 1.380 122.633 121.223 0.050 0.000 2.083 110 L HA -0.159 4.178 4.340 -0.005 0.000 0.209 110 L C 2.369 179.259 176.870 0.033 0.000 1.083 110 L CA 1.298 56.157 54.840 0.032 0.000 0.752 110 L CB -0.789 41.273 42.059 0.004 0.000 0.899 110 L HN 0.426 nan 8.230 nan 0.000 0.433 111 N N -0.062 118.660 118.700 0.037 0.000 2.069 111 N HA -0.154 4.583 4.740 -0.005 0.000 0.191 111 N C 1.882 177.421 175.510 0.048 0.000 1.031 111 N CA 1.405 54.474 53.050 0.032 0.000 0.852 111 N CB -0.532 37.973 38.487 0.030 0.000 1.018 111 N HN 0.124 nan 8.380 nan 0.000 0.423 112 V N 1.503 121.473 119.914 0.094 0.000 2.358 112 V HA -0.143 3.974 4.120 -0.005 0.000 0.246 112 V C 2.429 178.600 176.094 0.129 0.000 1.047 112 V CA 1.671 64.059 62.300 0.147 0.000 1.035 112 V CB -1.008 30.952 31.823 0.228 0.000 0.658 112 V HN 0.288 nan 8.190 nan 0.000 0.452 113 A N -0.401 122.500 122.820 0.135 0.000 1.902 113 A HA -0.276 4.041 4.320 -0.005 0.000 0.217 113 A C 2.277 179.766 177.584 -0.159 0.000 1.181 113 A CA 2.060 54.027 52.037 -0.117 0.000 0.623 113 A CB -0.489 18.497 19.000 -0.022 0.000 0.818 113 A HN 0.605 nan 8.150 nan 0.000 0.443 114 E N -0.548 119.611 120.200 -0.069 0.000 2.072 114 E HA -0.224 4.123 4.350 -0.005 0.000 0.191 114 E C 2.067 178.626 176.600 -0.067 0.000 0.985 114 E CA 1.206 57.565 56.400 -0.069 0.000 0.801 114 E CB -0.127 29.550 29.700 -0.038 0.000 0.750 114 E HN 0.763 nan 8.360 nan 0.000 0.452 115 E N -0.049 120.126 120.200 -0.041 0.000 2.077 115 E HA -0.199 4.148 4.350 -0.005 0.000 0.193 115 E C 1.728 178.297 176.600 -0.052 0.000 0.989 115 E CA 1.305 57.687 56.400 -0.030 0.000 0.800 115 E CB 0.015 29.716 29.700 0.002 0.000 0.746 115 E HN 0.314 nan 8.360 nan 0.000 0.452 116 M N -0.793 118.753 119.600 -0.090 0.000 2.495 116 M HA 0.182 4.659 4.480 -0.005 0.000 0.237 116 M C 0.949 177.133 176.300 -0.192 0.000 1.131 116 M CA 0.610 55.835 55.300 -0.126 0.000 1.032 116 M CB 1.048 33.574 32.600 -0.123 0.000 1.513 116 M HN 0.280 nan 8.290 nan 0.000 0.488 117 G N 2.097 110.780 108.800 -0.196 0.000 2.225 117 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.264 117 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.264 117 G C -0.103 174.637 174.900 -0.266 0.000 1.060 117 G CA -0.070 44.918 45.100 -0.186 0.000 0.833 117 G HN 0.335 nan 8.290 nan 0.000 0.498 118 R N -0.598 119.644 120.500 -0.429 0.000 3.006 118 R HA 0.782 5.119 4.340 -0.005 0.000 0.235 118 R C -0.057 176.035 176.300 -0.348 0.000 1.362 118 R CA -0.807 54.970 56.100 -0.538 0.000 1.067 118 R CB 0.609 30.114 30.300 -1.325 0.000 1.396 118 R HN 0.315 nan 8.270 nan 0.000 0.504 119 E N 0.475 120.554 120.200 -0.202 0.000 2.256 119 E HA 0.437 4.785 4.350 -0.005 0.000 0.267 119 E C -0.836 175.821 176.600 0.095 0.000 0.892 119 E CA -0.950 55.408 56.400 -0.071 0.000 0.775 119 E CB 2.720 32.378 29.700 -0.070 0.000 1.207 119 E HN 0.092 nan 8.360 nan 0.000 0.420 120 V N 2.663 122.581 119.914 0.008 0.000 2.459 120 V HA 0.384 4.501 4.120 -0.005 0.000 0.295 120 V C -0.832 175.216 176.094 -0.076 0.000 1.029 120 V CA -0.627 61.712 62.300 0.066 0.000 0.874 120 V CB 0.807 32.646 31.823 0.026 0.000 0.985 120 V HN 0.483 nan 8.190 nan 0.000 0.438 121 F N 4.711 124.629 119.950 -0.053 0.000 2.411 121 F HA 0.553 5.077 4.527 -0.006 0.000 0.352 121 F C -0.118 175.614 175.800 -0.112 0.000 1.123 121 F CA -0.598 57.352 58.000 -0.084 0.000 1.044 121 F CB 1.724 40.709 39.000 -0.025 0.000 1.135 121 F HN 0.297 nan 8.300 nan 0.000 0.461 122 L N 5.667 126.845 121.223 -0.075 0.000 2.265 122 L HA 0.458 4.795 4.340 -0.005 0.000 0.288 122 L C -0.935 175.994 176.870 0.099 0.000 1.058 122 L CA -0.614 54.207 54.840 -0.032 0.000 0.809 122 L CB 0.732 42.706 42.059 -0.140 0.000 1.179 122 L HN 0.511 nan 8.230 nan 0.000 0.429 123 L N 5.107 126.383 121.223 0.088 0.000 2.315 123 L HA 0.331 4.668 4.340 -0.005 0.000 0.283 123 L C 1.188 178.165 176.870 0.180 0.000 1.089 123 L CA 0.831 55.729 54.840 0.097 0.000 0.833 123 L CB 0.831 42.853 42.059 -0.062 0.000 1.170 123 L HN 0.924 nan 8.230 nan 0.000 0.442 124 T N 0.983 115.656 114.554 0.198 0.000 2.953 124 T HA 0.198 4.545 4.350 -0.005 0.000 0.247 124 T C 0.551 175.357 174.700 0.177 0.000 1.029 124 T CA 0.215 62.434 62.100 0.198 0.000 1.144 124 T CB 0.059 69.035 68.868 0.179 0.000 0.870 124 T HN 0.579 nan 8.240 nan 0.000 0.446 125 E N -0.420 119.870 120.200 0.150 0.000 2.366 125 E HA 0.548 4.895 4.350 -0.005 0.000 0.278 125 E C -1.591 175.091 176.600 0.136 0.000 0.923 125 E CA -0.785 55.693 56.400 0.130 0.000 0.761 125 E CB 2.117 31.861 29.700 0.072 0.000 1.231 125 E HN 0.249 nan 8.360 nan 0.000 0.443 126 M N 3.542 123.236 119.600 0.157 0.000 2.528 126 M HA 0.356 4.833 4.480 -0.005 0.000 0.318 126 M C -1.795 174.590 176.300 0.142 0.000 1.195 126 M CA -1.831 53.593 55.300 0.206 0.000 1.000 126 M CB 1.715 34.552 32.600 0.394 0.000 1.615 126 M HN 0.387 nan 8.290 nan 0.000 0.469 127 P HA -0.041 nan 4.420 nan 0.000 0.235 127 P C -0.237 177.128 177.300 0.107 0.000 1.177 127 P CA 0.949 64.115 63.100 0.109 0.000 0.785 127 P CB -0.105 31.652 31.700 0.096 0.000 0.885 128 H N -0.560 118.527 119.070 0.028 0.000 2.679 128 H HA 0.227 4.779 4.556 -0.005 0.000 0.369 128 H C -1.824 173.510 175.328 0.009 0.000 1.178 128 H CA -1.774 54.286 56.048 0.020 0.000 1.419 128 H CB -0.685 29.095 29.762 0.029 0.000 1.458 128 H HN -0.206 nan 8.280 nan 0.000 0.605 129 P HA -0.124 nan 4.420 nan 0.000 0.215 129 P C 1.754 178.916 177.300 -0.230 0.000 1.157 129 P CA 2.413 65.442 63.100 -0.118 0.000 0.874 129 P CB -0.404 31.279 31.700 -0.029 0.000 0.790 130 G N -0.122 108.537 108.800 -0.236 0.000 2.479 130 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.220 130 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.220 130 G C 1.577 176.266 174.900 -0.352 0.000 1.115 130 G CA 0.760 45.742 45.100 -0.197 0.000 0.757 130 G HN 0.355 nan 8.290 nan 0.000 0.560 131 A N 0.758 123.147 122.820 -0.719 0.000 2.076 131 A HA -0.020 4.297 4.320 -0.005 0.000 0.220 131 A C 2.185 179.641 177.584 -0.214 0.000 1.160 131 A CA 1.709 53.509 52.037 -0.395 0.000 0.653 131 A CB -0.176 18.606 19.000 -0.363 0.000 0.801 131 A HN 0.338 nan 8.150 nan 0.000 0.455 132 E N -0.157 119.906 120.200 -0.227 0.000 2.150 132 E HA -0.159 4.189 4.350 -0.005 0.000 0.193 132 E C 1.958 178.415 176.600 -0.238 0.000 0.985 132 E CA 1.049 57.340 56.400 -0.183 0.000 0.814 132 E CB -0.469 29.135 29.700 -0.160 0.000 0.752 132 E HN 0.753 nan 8.360 nan 0.000 0.466 133 M N -0.888 118.509 119.600 -0.339 0.000 2.065 133 M HA -0.143 4.335 4.480 -0.005 0.000 0.259 133 M C 1.431 177.201 176.300 -0.883 0.000 1.069 133 M CA 1.902 56.799 55.300 -0.672 0.000 1.110 133 M CB -0.159 31.938 32.600 -0.839 0.000 1.328 133 M HN 0.079 nan 8.290 nan 0.000 0.405 134 F N -2.339 117.558 119.950 -0.088 0.000 2.671 134 F HA 0.241 4.769 4.527 0.002 0.000 0.303 134 F C 1.816 177.567 175.800 -0.082 0.000 0.935 134 F CA -0.384 57.561 58.000 -0.091 0.000 1.136 134 F CB -0.027 38.893 39.000 -0.134 0.000 0.929 134 F HN -0.127 nan 8.300 nan 0.000 0.659 135 I N 0.850 121.472 120.570 0.086 0.000 2.179 135 I HA -0.320 3.847 4.170 -0.005 0.000 0.242 135 I C 2.596 178.744 176.117 0.052 0.000 1.088 135 I CA 1.807 63.145 61.300 0.064 0.000 1.357 135 I CB -0.418 37.624 38.000 0.070 0.000 1.051 135 I HN 0.254 nan 8.210 nan 0.000 0.409 136 Q N 1.053 120.854 119.800 0.003 0.000 2.096 136 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 136 Q C 2.149 178.153 176.000 0.008 0.000 0.982 136 Q CA 2.052 57.852 55.803 -0.006 0.000 0.850 136 Q CB -0.351 28.361 28.738 -0.044 0.000 0.901 136 Q HN 0.558 nan 8.270 nan 0.000 0.422 137 G N -0.673 108.134 108.800 0.011 0.000 2.509 137 G HA2 -0.071 3.886 3.960 -0.005 0.000 0.218 137 G HA3 -0.071 3.886 3.960 -0.005 0.000 0.218 137 G C 1.105 176.031 174.900 0.044 0.000 1.124 137 G CA 0.630 45.743 45.100 0.022 0.000 0.776 137 G HN 0.461 nan 8.290 nan 0.000 0.547 138 A N -0.063 122.797 122.820 0.066 0.000 2.343 138 A HA 0.716 5.033 4.320 -0.005 0.000 0.223 138 A C 2.418 180.054 177.584 0.088 0.000 1.214 138 A CA 1.182 53.269 52.037 0.082 0.000 0.900 138 A CB -0.074 18.993 19.000 0.111 0.000 0.942 138 A HN 0.455 nan 8.150 nan 0.000 0.507 139 A N 1.117 123.983 122.820 0.076 0.000 1.873 139 A HA -0.248 4.070 4.320 -0.005 0.000 0.218 139 A C 1.706 179.325 177.584 0.059 0.000 1.193 139 A CA 2.165 54.248 52.037 0.077 0.000 0.629 139 A CB -0.626 18.406 19.000 0.054 0.000 0.826 139 A HN 0.403 nan 8.150 nan 0.000 0.447 140 D N -0.410 120.009 120.400 0.031 0.000 2.123 140 D HA -0.116 4.521 4.640 -0.005 0.000 0.196 140 D C 1.955 178.272 176.300 0.030 0.000 0.992 140 D CA 1.305 55.314 54.000 0.014 0.000 0.833 140 D CB -0.286 40.514 40.800 -0.000 0.000 0.954 140 D HN 0.442 nan 8.370 nan 0.000 0.455 141 E N 0.177 120.403 120.200 0.044 0.000 2.152 141 E HA -0.044 4.303 4.350 -0.005 0.000 0.192 141 E C 2.445 179.089 176.600 0.074 0.000 0.983 141 E CA 0.140 56.571 56.400 0.052 0.000 0.818 141 E CB -0.055 29.677 29.700 0.052 0.000 0.758 141 E HN 0.410 nan 8.360 nan 0.000 0.467 142 I N 0.949 121.576 120.570 0.096 0.000 2.252 142 I HA -0.233 3.934 4.170 -0.005 0.000 0.245 142 I C 2.439 178.643 176.117 0.144 0.000 1.102 142 I CA 0.954 62.331 61.300 0.127 0.000 1.385 142 I CB -0.284 37.813 38.000 0.162 0.000 1.064 142 I HN -0.007 nan 8.210 nan 0.000 0.414 143 A N 1.011 123.904 122.820 0.122 0.000 1.902 143 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 143 A C 2.371 180.009 177.584 0.090 0.000 1.181 143 A CA 1.529 53.633 52.037 0.112 0.000 0.623 143 A CB -0.577 18.416 19.000 -0.010 0.000 0.818 143 A HN 0.316 nan 8.150 nan 0.000 0.443 144 R N -1.197 119.334 120.500 0.053 0.000 2.096 144 R HA -0.110 4.227 4.340 -0.005 0.000 0.235 144 R C 2.351 178.694 176.300 0.072 0.000 1.127 144 R CA 1.612 57.739 56.100 0.044 0.000 0.968 144 R CB -0.459 29.859 30.300 0.029 0.000 0.861 144 R HN 0.713 nan 8.270 nan 0.000 0.440 145 M N 0.364 120.015 119.600 0.086 0.000 2.108 145 M HA -0.113 4.364 4.480 -0.005 0.000 0.261 145 M C 2.066 178.428 176.300 0.104 0.000 1.066 145 M CA 2.205 57.555 55.300 0.083 0.000 1.107 145 M CB -0.352 32.297 32.600 0.081 0.000 1.356 145 M HN 0.249 nan 8.290 nan 0.000 0.406 146 G N -0.279 108.620 108.800 0.165 0.000 2.421 146 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.216 146 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.216 146 G C 1.324 176.354 174.900 0.217 0.000 1.171 146 G CA 1.080 46.303 45.100 0.204 0.000 0.775 146 G HN 0.411 nan 8.290 nan 0.000 0.543 147 V N 1.507 121.556 119.914 0.225 0.000 2.332 147 V HA -0.158 3.959 4.120 -0.005 0.000 0.248 147 V C 2.465 178.614 176.094 0.092 0.000 1.055 147 V CA 2.143 64.535 62.300 0.154 0.000 1.038 147 V CB -0.411 31.453 31.823 0.068 0.000 0.651 147 V HN 0.278 nan 8.190 nan 0.000 0.450 148 D N -0.118 120.326 120.400 0.073 0.000 2.264 148 D HA -0.053 4.585 4.640 -0.005 0.000 0.208 148 D C 1.740 178.065 176.300 0.043 0.000 0.966 148 D CA 1.011 55.040 54.000 0.049 0.000 0.864 148 D CB -0.005 40.820 40.800 0.042 0.000 0.933 148 D HN 0.372 nan 8.370 nan 0.000 0.499 149 L N -0.901 120.352 121.223 0.049 0.000 2.607 149 L HA 0.240 4.577 4.340 -0.005 0.000 0.228 149 L C 1.325 178.209 176.870 0.023 0.000 1.123 149 L CA 0.165 55.024 54.840 0.031 0.000 0.890 149 L CB 0.309 42.384 42.059 0.026 0.000 1.103 149 L HN 0.073 nan 8.230 nan 0.000 0.468 150 G N 0.190 109.013 108.800 0.038 0.000 2.141 150 G HA2 -0.249 3.709 3.960 -0.005 0.000 0.242 150 G HA3 -0.249 3.709 3.960 -0.005 0.000 0.242 150 G C 0.289 175.196 174.900 0.011 0.000 0.982 150 G CA 0.024 45.140 45.100 0.027 0.000 0.662 150 G HN 0.086 nan 8.290 nan 0.000 0.527 151 V N 0.474 120.392 119.914 0.007 0.000 2.599 151 V HA 0.191 4.309 4.120 -0.005 0.000 0.300 151 V C 1.484 177.541 176.094 -0.062 0.000 1.034 151 V CA 1.346 63.577 62.300 -0.115 0.000 1.115 151 V CB 1.372 33.042 31.823 -0.254 0.000 0.934 151 V HN 0.404 nan 8.190 nan 0.000 0.485 152 K N 2.529 122.841 120.400 -0.146 0.000 2.373 152 K HA 0.248 4.566 4.320 -0.005 0.000 0.200 152 K C -0.001 176.566 176.600 -0.055 0.000 1.054 152 K CA -0.026 56.256 56.287 -0.009 0.000 1.065 152 K CB 0.416 32.895 32.500 -0.035 0.000 0.886 152 K HN 0.629 nan 8.250 nan 0.000 0.546 153 N N 0.459 118.898 118.700 -0.436 0.000 2.296 153 N HA 0.286 5.023 4.740 -0.005 0.000 0.294 153 N C -1.347 173.786 175.510 -0.628 0.000 1.033 153 N CA -0.336 52.392 53.050 -0.536 0.000 0.839 153 N CB 1.497 39.173 38.487 -1.351 0.000 1.395 153 N HN -0.110 nan 8.380 nan 0.000 0.479 154 Y N -0.513 119.815 120.300 0.047 0.000 2.581 154 Y HA 0.526 5.073 4.550 -0.005 0.000 0.345 154 Y C -0.153 175.902 175.900 0.259 0.000 1.036 154 Y CA -0.946 57.246 58.100 0.153 0.000 1.042 154 Y CB 1.775 40.279 38.460 0.074 0.000 1.289 154 Y HN 0.083 nan 8.280 nan 0.000 0.471 155 V N 1.549 121.668 119.914 0.342 0.000 2.487 155 V HA 0.885 5.002 4.120 -0.005 0.000 0.298 155 V C -0.046 176.145 176.094 0.160 0.000 1.028 155 V CA -0.613 61.812 62.300 0.208 0.000 0.860 155 V CB 1.369 33.269 31.823 0.128 0.000 0.991 155 V HN 0.935 nan 8.190 nan 0.000 0.427 156 G N 4.345 113.211 108.800 0.111 0.000 2.574 156 G HA2 0.778 4.735 3.960 -0.005 0.000 0.299 156 G HA3 0.778 4.735 3.960 -0.005 0.000 0.299 156 G C -3.187 171.748 174.900 0.058 0.000 1.298 156 G CA -1.708 43.440 45.100 0.080 0.000 0.952 156 G HN 0.491 nan 8.290 nan 0.000 0.477 157 P HA 0.121 nan 4.420 nan 0.000 0.276 157 P C 0.646 177.966 177.300 0.033 0.000 1.243 157 P CA 0.030 63.155 63.100 0.043 0.000 0.768 157 P CB 2.010 33.733 31.700 0.039 0.000 0.856 158 S N 2.760 118.482 115.700 0.037 0.000 2.461 158 S HA -0.079 4.388 4.470 -0.005 0.000 0.228 158 S C 1.616 176.235 174.600 0.032 0.000 1.005 158 S CA 1.594 59.817 58.200 0.038 0.000 0.942 158 S CB -0.928 62.291 63.200 0.032 0.000 0.776 158 S HN 0.605 nan 8.310 nan 0.000 0.514 159 T N -0.427 114.142 114.554 0.025 0.000 3.072 159 T HA 0.155 4.502 4.350 -0.005 0.000 0.266 159 T C 0.830 175.534 174.700 0.007 0.000 1.127 159 T CA 0.240 62.350 62.100 0.017 0.000 1.107 159 T CB -0.263 68.615 68.868 0.017 0.000 0.910 159 T HN 0.333 nan 8.240 nan 0.000 0.513 160 R N 1.561 122.062 120.500 0.002 0.000 2.585 160 R HA 0.257 4.594 4.340 -0.005 0.000 0.278 160 R C -2.140 174.144 176.300 -0.027 0.000 1.663 160 R CA -1.858 54.233 56.100 -0.015 0.000 1.592 160 R CB 1.256 31.540 30.300 -0.027 0.000 1.200 160 R HN 0.192 nan 8.270 nan 0.000 0.611 161 P HA -0.200 nan 4.420 nan 0.000 0.216 161 P C 0.434 177.646 177.300 -0.146 0.000 1.150 161 P CA 1.427 64.529 63.100 0.004 0.000 0.843 161 P CB 0.574 32.336 31.700 0.104 0.000 0.787 162 E N -0.742 119.391 120.200 -0.111 0.000 2.150 162 E HA -0.101 4.247 4.350 -0.005 0.000 0.193 162 E C 2.297 178.779 176.600 -0.196 0.000 0.985 162 E CA 0.812 57.116 56.400 -0.159 0.000 0.814 162 E CB -0.431 29.219 29.700 -0.083 0.000 0.752 162 E HN 0.130 nan 8.360 nan 0.000 0.466 163 R N -0.146 120.266 120.500 -0.145 0.000 2.075 163 R HA 0.008 4.345 4.340 -0.005 0.000 0.226 163 R C 2.256 178.454 176.300 -0.170 0.000 1.114 163 R CA 0.478 56.503 56.100 -0.125 0.000 0.972 163 R CB -0.831 29.426 30.300 -0.071 0.000 0.869 163 R HN 0.211 nan 8.270 nan 0.000 0.437 164 L N 1.008 122.116 121.223 -0.192 0.000 2.046 164 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 164 L C 2.432 179.043 176.870 -0.432 0.000 1.077 164 L CA 1.788 56.505 54.840 -0.205 0.000 0.747 164 L CB -0.723 41.277 42.059 -0.097 0.000 0.896 164 L HN 0.108 nan 8.230 nan 0.000 0.432 165 S N -0.882 114.313 115.700 -0.841 0.000 2.368 165 S HA -0.251 4.216 4.470 -0.005 0.000 0.225 165 S C 2.279 176.597 174.600 -0.471 0.000 1.030 165 S CA 1.383 58.866 58.200 -1.194 0.000 0.999 165 S CB -0.329 62.099 63.200 -1.286 0.000 0.844 165 S HN 0.496 nan 8.310 nan 0.000 0.459 166 R N 0.852 121.161 120.500 -0.317 0.000 2.092 166 R HA 0.051 4.388 4.340 -0.005 0.000 0.231 166 R C 2.140 178.349 176.300 -0.152 0.000 1.119 166 R CA 1.569 57.560 56.100 -0.181 0.000 0.970 166 R CB -1.190 29.029 30.300 -0.134 0.000 0.864 166 R HN 0.480 nan 8.270 nan 0.000 0.440 167 L N 0.617 121.742 121.223 -0.162 0.000 2.046 167 L HA -0.055 4.282 4.340 -0.005 0.000 0.208 167 L C 2.282 179.058 176.870 -0.157 0.000 1.077 167 L CA 2.071 56.827 54.840 -0.139 0.000 0.747 167 L CB -0.749 41.246 42.059 -0.107 0.000 0.896 167 L HN 0.182 nan 8.230 nan 0.000 0.432 168 R N 0.296 120.715 120.500 -0.136 0.000 2.096 168 R HA -0.208 4.129 4.340 -0.005 0.000 0.235 168 R C 2.266 178.523 176.300 -0.072 0.000 1.127 168 R CA 2.021 58.076 56.100 -0.076 0.000 0.968 168 R CB -0.715 29.606 30.300 0.034 0.000 0.861 168 R HN 0.677 nan 8.270 nan 0.000 0.440 169 E N -0.190 119.963 120.200 -0.078 0.000 2.077 169 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 169 E C 1.877 178.436 176.600 -0.068 0.000 0.989 169 E CA 1.614 57.980 56.400 -0.056 0.000 0.800 169 E CB -0.133 29.532 29.700 -0.057 0.000 0.746 169 E HN 0.484 nan 8.360 nan 0.000 0.452 170 I N 1.556 122.068 120.570 -0.095 0.000 2.202 170 I HA -0.229 3.939 4.170 -0.005 0.000 0.242 170 I C 2.580 178.617 176.117 -0.133 0.000 1.091 170 I CA 1.063 62.303 61.300 -0.099 0.000 1.368 170 I CB -0.308 37.630 38.000 -0.103 0.000 1.058 170 I HN 0.310 nan 8.210 nan 0.000 0.410 171 I N -1.024 119.413 120.570 -0.222 0.000 3.251 171 I HA 0.316 4.483 4.170 -0.005 0.000 0.277 171 I C 1.029 177.064 176.117 -0.135 0.000 1.268 171 I CA 0.366 61.487 61.300 -0.298 0.000 1.449 171 I CB -0.849 36.739 38.000 -0.686 0.000 1.083 171 I HN 0.245 nan 8.210 nan 0.000 0.464 172 G N 1.678 110.428 108.800 -0.082 0.000 2.781 172 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.683 172 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.683 172 G C 0.031 174.928 174.900 -0.006 0.000 1.390 172 G CA -0.053 45.030 45.100 -0.028 0.000 0.850 172 G HN 0.282 nan 8.290 nan 0.000 0.557 173 Q N -0.012 119.798 119.800 0.016 0.000 2.378 173 Q HA 0.004 4.341 4.340 -0.005 0.000 0.205 173 Q C 2.206 178.236 176.000 0.050 0.000 0.954 173 Q CA 2.138 57.961 55.803 0.033 0.000 0.901 173 Q CB -0.097 28.660 28.738 0.032 0.000 0.981 173 Q HN 0.891 nan 8.270 nan 0.000 0.483 174 D N -0.648 119.782 120.400 0.050 0.000 2.249 174 D HA -0.024 4.613 4.640 -0.005 0.000 0.205 174 D C 0.346 176.710 176.300 0.106 0.000 0.962 174 D CA 0.133 54.174 54.000 0.069 0.000 0.860 174 D CB -0.011 40.820 40.800 0.052 0.000 0.955 174 D HN -0.211 nan 8.370 nan 0.000 0.505 175 S N -0.430 115.336 115.700 0.110 0.000 2.579 175 S HA 0.186 4.654 4.470 -0.005 0.000 0.275 175 S C -0.442 174.303 174.600 0.242 0.000 1.345 175 S CA -0.597 57.716 58.200 0.188 0.000 1.031 175 S CB 0.281 63.583 63.200 0.170 0.000 0.892 175 S HN 0.263 nan 8.310 nan 0.000 0.529 176 F N 2.665 122.686 119.950 0.117 0.000 2.410 176 F HA 0.601 5.125 4.527 -0.005 0.000 0.349 176 F C -0.643 175.274 175.800 0.196 0.000 1.117 176 F CA -1.061 57.003 58.000 0.107 0.000 1.104 176 F CB 0.732 39.750 39.000 0.031 0.000 1.122 176 F HN 0.328 nan 8.300 nan 0.000 0.483 177 L N 8.693 129.736 121.223 -0.300 0.000 2.381 177 L HA 0.632 4.970 4.340 -0.005 0.000 0.274 177 L C -1.114 175.597 176.870 -0.266 0.000 0.988 177 L CA -0.689 54.080 54.840 -0.119 0.000 0.824 177 L CB 1.406 43.451 42.059 -0.024 0.000 1.263 177 L HN 0.570 nan 8.230 nan 0.000 0.410 178 I N 0.848 121.384 120.570 -0.056 0.000 2.693 178 I HA 0.813 4.981 4.170 -0.005 0.000 0.303 178 I C -0.694 175.424 176.117 0.002 0.000 1.025 178 I CA -0.570 60.690 61.300 -0.066 0.000 1.086 178 I CB 2.211 40.198 38.000 -0.022 0.000 1.268 178 I HN 0.605 nan 8.210 nan 0.000 0.440 179 S N 5.656 121.350 115.700 -0.009 0.000 2.672 179 S HA 0.666 5.133 4.470 -0.005 0.000 0.291 179 S C -2.786 171.819 174.600 0.008 0.000 1.145 179 S CA -1.163 57.046 58.200 0.014 0.000 1.013 179 S CB 1.771 64.988 63.200 0.028 0.000 1.017 179 S HN 0.660 nan 8.310 nan 0.000 0.487 180 P HA 0.577 nan 4.420 nan 0.000 0.286 180 P C 0.467 177.781 177.300 0.024 0.000 1.292 180 P CA 0.024 63.131 63.100 0.012 0.000 0.842 180 P CB 1.204 32.910 31.700 0.010 0.000 1.207 181 G N -1.371 107.442 108.800 0.020 0.000 2.159 181 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.227 181 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.227 181 G C -0.263 174.644 174.900 0.011 0.000 0.986 181 G CA -0.189 44.925 45.100 0.024 0.000 0.651 181 G HN 0.479 nan 8.290 nan 0.000 0.523 182 V N 0.803 120.718 119.914 0.002 0.000 2.461 182 V HA 0.664 4.781 4.120 -0.005 0.000 0.275 182 V C 1.509 177.590 176.094 -0.022 0.000 1.047 182 V CA 1.242 63.538 62.300 -0.007 0.000 0.955 182 V CB 0.500 32.318 31.823 -0.009 0.000 0.988 182 V HN 1.967 nan 8.190 nan 0.000 0.471 183 G N 4.993 113.778 108.800 -0.025 0.000 3.298 183 G HA2 -0.184 3.774 3.960 -0.005 0.000 0.260 183 G HA3 -0.184 3.774 3.960 -0.005 0.000 0.260 183 G C 1.144 176.021 174.900 -0.038 0.000 1.681 183 G CA 0.268 45.345 45.100 -0.039 0.000 1.094 183 G HN 1.321 nan 8.290 nan 0.000 0.575 184 A N -0.098 122.690 122.820 -0.054 0.000 1.948 184 A HA -0.061 4.257 4.320 -0.005 0.000 0.220 184 A C 2.190 179.761 177.584 -0.022 0.000 1.177 184 A CA 2.630 54.638 52.037 -0.048 0.000 0.636 184 A CB -0.547 18.410 19.000 -0.070 0.000 0.815 184 A HN 0.753 nan 8.150 nan 0.000 0.449 185 Q N -2.198 117.596 119.800 -0.010 0.000 2.403 185 Q HA 0.266 4.603 4.340 -0.005 0.000 0.203 185 Q C 1.189 177.193 176.000 0.007 0.000 0.932 185 Q CA 0.431 56.239 55.803 0.008 0.000 0.945 185 Q CB 0.246 28.999 28.738 0.025 0.000 1.045 185 Q HN 0.918 nan 8.270 nan 0.000 0.511 186 G N 0.242 109.041 108.800 -0.002 0.000 2.195 186 G HA2 -0.209 3.749 3.960 -0.005 0.000 0.224 186 G HA3 -0.209 3.749 3.960 -0.005 0.000 0.224 186 G C 0.390 175.290 174.900 0.001 0.000 0.990 186 G CA -0.435 44.664 45.100 -0.002 0.000 0.639 186 G HN 0.503 nan 8.290 nan 0.000 0.514 187 G N 0.054 108.856 108.800 0.004 0.000 2.491 187 G HA2 0.453 4.410 3.960 -0.005 0.000 0.242 187 G HA3 0.453 4.410 3.960 -0.005 0.000 0.242 187 G C -0.484 174.417 174.900 0.002 0.000 1.266 187 G CA 0.660 45.765 45.100 0.008 0.000 0.844 187 G HN 0.426 nan 8.290 nan 0.000 0.571 188 D N 1.692 122.097 120.400 0.008 0.000 2.233 188 D HA 0.405 5.042 4.640 -0.005 0.000 0.240 188 D C -1.376 174.924 176.300 0.000 0.000 1.074 188 D CA -1.822 52.178 54.000 0.001 0.000 0.838 188 D CB 2.201 43.003 40.800 0.003 0.000 1.124 188 D HN 0.026 nan 8.370 nan 0.000 0.475 189 P HA -0.083 nan 4.420 nan 0.000 0.212 189 P C 1.330 178.621 177.300 -0.016 0.000 1.178 189 P CA 1.521 64.613 63.100 -0.013 0.000 0.915 189 P CB 0.058 31.746 31.700 -0.021 0.000 0.788 190 G N 0.008 108.796 108.800 -0.021 0.000 2.459 190 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.217 190 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.217 190 G C 1.521 176.396 174.900 -0.042 0.000 1.183 190 G CA 0.799 45.880 45.100 -0.032 0.000 0.776 190 G HN 0.206 nan 8.290 nan 0.000 0.552 191 E N 0.332 120.519 120.200 -0.021 0.000 2.118 191 E HA -0.099 4.249 4.350 -0.005 0.000 0.195 191 E C 2.778 179.388 176.600 0.016 0.000 0.992 191 E CA 1.432 57.828 56.400 -0.007 0.000 0.804 191 E CB -0.736 28.983 29.700 0.032 0.000 0.741 191 E HN 0.371 nan 8.360 nan 0.000 0.458 192 T N 1.685 116.259 114.554 0.033 0.000 2.777 192 T HA -0.051 4.296 4.350 -0.005 0.000 0.266 192 T C 1.914 176.633 174.700 0.032 0.000 1.040 192 T CA 0.596 62.738 62.100 0.070 0.000 1.141 192 T CB -0.136 68.759 68.868 0.044 0.000 0.868 192 T HN 0.113 nan 8.240 nan 0.000 0.444 193 L N 0.780 121.985 121.223 -0.030 0.000 2.622 193 L HA 0.079 4.416 4.340 -0.005 0.000 0.233 193 L C 2.435 179.216 176.870 -0.148 0.000 1.156 193 L CA 0.488 55.291 54.840 -0.061 0.000 0.866 193 L CB -0.358 41.671 42.059 -0.050 0.000 0.980 193 L HN 0.188 nan 8.230 nan 0.000 0.448 194 R N -0.797 119.535 120.500 -0.281 0.000 2.189 194 R HA -0.033 4.304 4.340 -0.005 0.000 0.218 194 R C 1.234 177.036 176.300 -0.830 0.000 1.074 194 R CA 1.186 56.918 56.100 -0.613 0.000 0.991 194 R CB 0.095 29.856 30.300 -0.898 0.000 0.883 194 R HN 0.323 nan 8.270 nan 0.000 0.457 195 F N -1.089 118.845 119.950 -0.026 0.000 2.729 195 F HA 0.368 4.892 4.527 -0.004 0.000 0.304 195 F C 0.827 176.598 175.800 -0.048 0.000 1.008 195 F CA -0.631 57.350 58.000 -0.033 0.000 1.188 195 F CB 0.217 39.199 39.000 -0.031 0.000 0.980 195 F HN -0.169 nan 8.300 nan 0.000 0.627 196 A N 0.638 123.517 122.820 0.098 0.000 2.316 196 A HA 0.276 4.594 4.320 -0.005 0.000 0.284 196 A C 0.690 178.231 177.584 -0.072 0.000 1.115 196 A CA -0.333 51.703 52.037 -0.002 0.000 0.812 196 A CB 0.259 19.259 19.000 -0.001 0.000 1.064 196 A HN 0.229 nan 8.150 nan 0.000 0.489 197 D N 0.378 120.667 120.400 -0.184 0.000 2.194 197 D HA 0.213 4.850 4.640 -0.005 0.000 0.204 197 D C 0.652 176.880 176.300 -0.121 0.000 0.964 197 D CA 1.776 55.666 54.000 -0.184 0.000 0.846 197 D CB 0.294 40.848 40.800 -0.410 0.000 0.962 197 D HN 0.673 nan 8.370 nan 0.000 0.490 198 A N 0.545 123.266 122.820 -0.165 0.000 2.572 198 A HA 0.590 4.907 4.320 -0.005 0.000 0.295 198 A C -0.815 176.744 177.584 -0.042 0.000 1.072 198 A CA -0.803 51.205 52.037 -0.049 0.000 0.691 198 A CB 1.286 20.304 19.000 0.031 0.000 1.291 198 A HN 0.109 nan 8.150 nan 0.000 0.404 199 I N -0.792 119.771 120.570 -0.011 0.000 2.525 199 I HA 0.756 4.923 4.170 -0.005 0.000 0.301 199 I C -0.841 175.272 176.117 -0.006 0.000 0.992 199 I CA -0.866 60.429 61.300 -0.009 0.000 1.162 199 I CB 1.553 39.549 38.000 -0.006 0.000 1.332 199 I HN 0.471 nan 8.210 nan 0.000 0.458 200 I N 5.305 125.869 120.570 -0.010 0.000 2.377 200 I HA 0.492 4.659 4.170 -0.005 0.000 0.293 200 I C -0.700 175.414 176.117 -0.005 0.000 0.987 200 I CA -0.876 60.418 61.300 -0.011 0.000 1.185 200 I CB 1.923 39.909 38.000 -0.023 0.000 1.341 200 I HN 0.350 nan 8.210 nan 0.000 0.455 201 V N 5.313 125.227 119.914 0.000 0.000 2.577 201 V HA 0.588 4.706 4.120 -0.005 0.000 0.303 201 V C 0.423 176.525 176.094 0.013 0.000 1.042 201 V CA -0.307 61.987 62.300 -0.009 0.000 0.872 201 V CB 1.437 33.245 31.823 -0.024 0.000 0.998 201 V HN 0.973 nan 8.190 nan 0.000 0.423 202 G N 2.930 111.722 108.800 -0.013 0.000 2.583 202 G HA2 0.153 4.110 3.960 -0.005 0.000 0.214 202 G HA3 0.153 4.110 3.960 -0.005 0.000 0.214 202 G C 1.024 175.648 174.900 -0.460 0.000 2.072 202 G CA -0.168 44.947 45.100 0.025 0.000 0.745 202 G HN 0.535 nan 8.290 nan 0.000 0.762 203 R N 0.566 120.604 120.500 -0.770 0.000 2.140 203 R HA -0.117 4.220 4.340 -0.005 0.000 0.250 203 R C 2.791 178.774 176.300 -0.528 0.000 1.150 203 R CA 1.777 57.280 56.100 -0.996 0.000 0.966 203 R CB -0.447 29.562 30.300 -0.485 0.000 0.869 203 R HN 0.308 nan 8.270 nan 0.000 0.445 204 S N 0.136 115.659 115.700 -0.295 0.000 2.440 204 S HA -0.092 4.375 4.470 -0.005 0.000 0.238 204 S C 1.749 176.257 174.600 -0.154 0.000 1.010 204 S CA 0.997 59.091 58.200 -0.177 0.000 0.972 204 S CB -0.058 63.072 63.200 -0.116 0.000 0.774 204 S HN 0.274 nan 8.310 nan 0.000 0.501 205 I N -0.425 120.043 120.570 -0.170 0.000 3.132 205 I HA 0.014 4.181 4.170 -0.005 0.000 0.255 205 I C 2.003 178.110 176.117 -0.016 0.000 1.118 205 I CA 0.406 61.661 61.300 -0.076 0.000 1.463 205 I CB -0.329 37.658 38.000 -0.021 0.000 1.356 205 I HN 0.348 nan 8.210 nan 0.000 0.463 206 Y N 0.608 120.905 120.300 -0.005 0.000 2.616 206 Y HA 0.105 4.652 4.550 -0.005 0.000 0.296 206 Y C 1.667 177.572 175.900 0.009 0.000 1.154 206 Y CA 0.426 58.530 58.100 0.007 0.000 1.325 206 Y CB -0.422 38.048 38.460 0.016 0.000 1.007 206 Y HN 0.115 nan 8.280 nan 0.000 0.542 207 L N 0.420 121.594 121.223 -0.081 0.000 2.664 207 L HA 0.605 4.942 4.340 -0.005 0.000 0.233 207 L C 1.110 177.968 176.870 -0.020 0.000 1.113 207 L CA -0.309 54.518 54.840 -0.020 0.000 0.896 207 L CB -0.560 41.408 42.059 -0.152 0.000 1.163 207 L HN 0.219 nan 8.230 nan 0.000 0.497 208 A N -0.598 122.202 122.820 -0.033 0.000 2.366 208 A HA 0.198 4.515 4.320 -0.005 0.000 0.249 208 A C 0.847 178.433 177.584 0.003 0.000 1.084 208 A CA 0.182 52.204 52.037 -0.024 0.000 0.794 208 A CB 0.110 19.087 19.000 -0.038 0.000 1.034 208 A HN 0.394 nan 8.150 nan 0.000 0.491 209 D N 0.065 120.465 120.400 -0.000 0.000 2.178 209 D HA -0.064 4.573 4.640 -0.005 0.000 0.201 209 D C 0.399 176.707 176.300 0.013 0.000 0.980 209 D CA 1.530 55.536 54.000 0.009 0.000 0.842 209 D CB 0.138 40.940 40.800 0.004 0.000 0.948 209 D HN 0.461 nan 8.370 nan 0.000 0.472 210 N N -0.688 118.015 118.700 0.006 0.000 2.664 210 N HA 0.135 4.872 4.740 -0.005 0.000 0.257 210 N C -2.293 173.219 175.510 0.002 0.000 1.108 210 N CA -1.677 51.379 53.050 0.010 0.000 0.822 210 N CB 1.588 40.079 38.487 0.007 0.000 1.199 210 N HN -0.243 nan 8.380 nan 0.000 0.529 211 P HA -0.116 nan 4.420 nan 0.000 0.216 211 P C 1.093 178.386 177.300 -0.011 0.000 1.153 211 P CA 1.449 64.556 63.100 0.013 0.000 0.858 211 P CB 0.388 32.117 31.700 0.048 0.000 0.789 212 A N -0.128 122.710 122.820 0.030 0.000 1.877 212 A HA -0.138 4.179 4.320 -0.005 0.000 0.216 212 A C 2.340 179.869 177.584 -0.091 0.000 1.186 212 A CA 2.216 54.288 52.037 0.058 0.000 0.620 212 A CB -1.641 17.467 19.000 0.179 0.000 0.822 212 A HN 0.200 nan 8.150 nan 0.000 0.443 213 A N -0.253 122.541 122.820 -0.044 0.000 1.933 213 A HA 0.173 4.490 4.320 -0.005 0.000 0.218 213 A C 2.485 179.998 177.584 -0.118 0.000 1.175 213 A CA 2.052 54.049 52.037 -0.067 0.000 0.628 213 A CB -0.946 18.038 19.000 -0.027 0.000 0.814 213 A HN 1.029 nan 8.150 nan 0.000 0.444 214 A N -0.094 122.662 122.820 -0.108 0.000 1.877 214 A HA 0.169 4.487 4.320 -0.005 0.000 0.216 214 A C 2.520 180.001 177.584 -0.172 0.000 1.186 214 A CA 2.111 54.080 52.037 -0.113 0.000 0.620 214 A CB -1.044 17.906 19.000 -0.084 0.000 0.822 214 A HN 1.034 nan 8.150 nan 0.000 0.443 215 A N -0.231 122.438 122.820 -0.252 0.000 1.898 215 A HA 0.205 4.522 4.320 -0.005 0.000 0.216 215 A C 2.496 179.772 177.584 -0.514 0.000 1.181 215 A CA 1.981 53.804 52.037 -0.358 0.000 0.620 215 A CB -1.006 17.742 19.000 -0.420 0.000 0.819 215 A HN 1.066 nan 8.150 nan 0.000 0.442 216 A N -0.469 121.943 122.820 -0.681 0.000 1.933 216 A HA 0.109 4.427 4.320 -0.005 0.000 0.218 216 A C 2.352 179.810 177.584 -0.211 0.000 1.175 216 A CA 1.933 53.668 52.037 -0.503 0.000 0.628 216 A CB -1.254 17.564 19.000 -0.303 0.000 0.814 216 A HN 0.692 nan 8.150 nan 0.000 0.444 217 G N -0.098 108.600 108.800 -0.169 0.000 2.394 217 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.215 217 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.215 217 G C 1.524 176.372 174.900 -0.086 0.000 1.165 217 G CA 0.994 46.036 45.100 -0.098 0.000 0.784 217 G HN 0.466 nan 8.290 nan 0.000 0.535 218 I N 0.662 121.169 120.570 -0.105 0.000 2.179 218 I HA -0.155 4.012 4.170 -0.005 0.000 0.242 218 I C 2.628 178.709 176.117 -0.061 0.000 1.088 218 I CA 0.975 62.229 61.300 -0.078 0.000 1.357 218 I CB -0.192 37.759 38.000 -0.082 0.000 1.051 218 I HN 0.144 nan 8.210 nan 0.000 0.409 219 I N 0.340 120.865 120.570 -0.075 0.000 2.394 219 I HA -0.249 3.918 4.170 -0.005 0.000 0.251 219 I C 2.539 178.646 176.117 -0.016 0.000 1.136 219 I CA 1.096 62.377 61.300 -0.032 0.000 1.425 219 I CB -0.313 37.681 38.000 -0.011 0.000 1.079 219 I HN 0.232 nan 8.210 nan 0.000 0.425 220 E N 1.479 121.662 120.200 -0.028 0.000 2.047 220 E HA -0.190 4.157 4.350 -0.005 0.000 0.191 220 E C 2.146 178.737 176.600 -0.015 0.000 0.987 220 E CA 1.775 58.167 56.400 -0.014 0.000 0.799 220 E CB -0.136 29.553 29.700 -0.018 0.000 0.752 220 E HN 0.426 nan 8.360 nan 0.000 0.449 221 S N -0.714 114.972 115.700 -0.024 0.000 2.603 221 S HA -0.046 4.422 4.470 -0.005 0.000 0.229 221 S C 1.381 175.970 174.600 -0.020 0.000 0.972 221 S CA 0.491 58.678 58.200 -0.022 0.000 0.935 221 S CB 0.010 63.194 63.200 -0.026 0.000 0.769 221 S HN 0.299 nan 8.310 nan 0.000 0.536 222 I N 0.190 120.750 120.570 -0.017 0.000 4.147 222 I HA 0.427 4.594 4.170 -0.005 0.000 0.329 222 I C 0.150 176.262 176.117 -0.009 0.000 1.424 222 I CA -0.553 60.738 61.300 -0.015 0.000 1.127 222 I CB 0.187 38.178 38.000 -0.015 0.000 1.128 222 I HN 0.038 nan 8.210 nan 0.000 0.417 223 K N 0.000 120.397 120.400 -0.004 0.000 2.780 223 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 223 K CA 0.000 56.288 56.287 0.001 0.000 0.838 223 K CB 0.000 32.505 32.500 0.008 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543