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 1izn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEKSS GRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLRSIDAIPD DATA SEQUENCE NQKYKQLQRE LSQVLTQRQI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 D N 2.310 122.711 120.400 0.002 0.000 2.249 3 D HA -0.010 4.629 4.640 -0.002 0.000 0.205 3 D C 2.005 178.307 176.300 0.003 0.000 0.962 3 D CA 1.420 55.422 54.000 0.003 0.000 0.860 3 D CB 0.049 40.852 40.800 0.004 0.000 0.955 3 D HN 0.819 nan 8.370 nan 0.000 0.505 4 Q N -0.231 119.570 119.800 0.002 0.000 2.230 4 Q HA -0.092 4.247 4.340 -0.002 0.000 0.202 4 Q C 1.876 177.876 176.000 0.001 0.000 0.963 4 Q CA 0.797 56.601 55.803 0.001 0.000 0.866 4 Q CB -0.225 28.513 28.738 0.000 0.000 0.931 4 Q HN 0.262 nan 8.270 nan 0.000 0.452 5 Q N 0.464 120.264 119.800 0.000 0.000 2.046 5 Q HA -0.128 4.212 4.340 -0.002 0.000 0.200 5 Q C 2.189 178.189 176.000 0.001 0.000 0.975 5 Q CA 1.355 57.158 55.803 -0.000 0.000 0.836 5 Q CB -0.128 28.609 28.738 -0.001 0.000 0.896 5 Q HN 0.355 nan 8.270 nan 0.000 0.428 6 L N 1.575 122.799 121.223 0.002 0.000 2.012 6 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 6 L C 1.503 178.376 176.870 0.005 0.000 1.073 6 L CA 1.965 56.807 54.840 0.004 0.000 0.748 6 L CB -0.532 41.531 42.059 0.006 0.000 0.891 6 L HN 0.100 nan 8.230 nan 0.000 0.431 7 D N -0.971 119.432 120.400 0.004 0.000 2.104 7 D HA -0.207 4.432 4.640 -0.002 0.000 0.194 7 D C 2.316 178.618 176.300 0.002 0.000 0.994 7 D CA 1.769 55.772 54.000 0.004 0.000 0.830 7 D CB -0.566 40.236 40.800 0.003 0.000 0.959 7 D HN 0.446 nan 8.370 nan 0.000 0.452 8 C N 0.664 119.965 119.300 0.001 0.000 2.435 8 C HA 0.041 4.500 4.460 -0.002 0.000 0.279 8 C C 2.823 177.813 174.990 -0.000 0.000 1.321 8 C CA 0.581 59.598 59.018 -0.000 0.000 1.752 8 C CB -0.989 26.751 27.740 -0.001 0.000 1.959 8 C HN 0.359 nan 8.230 nan 0.000 0.500 9 A N 0.428 123.249 122.820 0.001 0.000 1.898 9 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 9 A C 2.086 179.672 177.584 0.002 0.000 1.181 9 A CA 1.325 53.362 52.037 0.001 0.000 0.620 9 A CB -0.520 18.481 19.000 0.001 0.000 0.819 9 A HN 0.603 nan 8.150 nan 0.000 0.442 10 L N -0.814 120.411 121.223 0.004 0.000 2.093 10 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 10 L C 2.340 179.211 176.870 0.002 0.000 1.085 10 L CA 1.734 56.577 54.840 0.005 0.000 0.755 10 L CB -0.609 41.455 42.059 0.008 0.000 0.904 10 L HN 0.483 nan 8.230 nan 0.000 0.435 11 D N 0.273 120.673 120.400 0.000 0.000 2.117 11 D HA -0.231 4.408 4.640 -0.002 0.000 0.197 11 D C 2.132 178.430 176.300 -0.004 0.000 0.987 11 D CA 0.856 54.854 54.000 -0.003 0.000 0.829 11 D CB 0.122 40.920 40.800 -0.004 0.000 0.961 11 D HN 0.080 nan 8.370 nan 0.000 0.460 12 L N 0.094 121.316 121.223 -0.002 0.000 2.012 12 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 12 L C 1.938 178.808 176.870 0.001 0.000 1.073 12 L CA 1.604 56.443 54.840 -0.001 0.000 0.748 12 L CB -0.516 41.543 42.059 -0.001 0.000 0.891 12 L HN 0.166 nan 8.230 nan 0.000 0.431 13 M N -1.161 118.441 119.600 0.004 0.000 2.460 13 M HA -0.086 4.393 4.480 -0.002 0.000 0.263 13 M C 2.086 178.390 176.300 0.006 0.000 1.071 13 M CA 0.941 56.246 55.300 0.009 0.000 1.096 13 M CB -1.229 31.378 32.600 0.013 0.000 1.408 13 M HN 0.196 nan 8.290 nan 0.000 0.463 14 R N 0.433 120.932 120.500 -0.002 0.000 2.313 14 R HA 0.060 4.399 4.340 -0.002 0.000 0.199 14 R C 1.624 177.915 176.300 -0.016 0.000 0.958 14 R CA 0.835 56.928 56.100 -0.011 0.000 1.047 14 R CB 0.016 30.308 30.300 -0.014 0.000 0.955 14 R HN 0.314 nan 8.270 nan 0.000 0.481 15 R N -1.653 118.841 120.500 -0.009 0.000 2.383 15 R HA 0.289 4.628 4.340 -0.002 0.000 0.205 15 R C 0.024 176.320 176.300 -0.006 0.000 0.875 15 R CA -0.263 55.830 56.100 -0.012 0.000 1.039 15 R CB 0.305 30.598 30.300 -0.012 0.000 1.267 15 R HN 0.049 nan 8.270 nan 0.000 0.635 16 L N 3.231 124.455 121.223 0.001 0.000 2.467 16 L HA 0.193 4.532 4.340 -0.002 0.000 0.270 16 L C -2.048 174.832 176.870 0.017 0.000 1.205 16 L CA -1.884 52.960 54.840 0.007 0.000 0.828 16 L CB 0.094 42.159 42.059 0.009 0.000 1.101 16 L HN -0.239 nan 8.230 nan 0.000 0.479 17 P HA -0.036 nan 4.420 nan 0.000 0.256 17 P C -1.894 175.451 177.300 0.075 0.000 1.173 17 P CA -0.707 62.416 63.100 0.039 0.000 0.768 17 P CB 0.067 31.787 31.700 0.032 0.000 0.758 18 P HA -0.180 nan 4.420 nan 0.000 0.222 18 P C 1.021 178.498 177.300 0.295 0.000 1.147 18 P CA 1.297 64.532 63.100 0.226 0.000 0.790 18 P CB 0.231 32.071 31.700 0.232 0.000 0.780 19 Q N -0.187 119.748 119.800 0.225 0.000 2.234 19 Q HA -0.142 4.197 4.340 -0.002 0.000 0.206 19 Q C 1.294 177.276 176.000 -0.029 0.000 0.980 19 Q CA 1.405 57.260 55.803 0.086 0.000 0.869 19 Q CB -0.610 28.176 28.738 0.081 0.000 0.912 19 Q HN 0.334 nan 8.270 nan 0.000 0.436 20 Q N -0.996 118.809 119.800 0.008 0.000 2.206 20 Q HA 0.288 4.628 4.340 -0.002 0.000 0.265 20 Q C 0.762 176.756 176.000 -0.010 0.000 0.866 20 Q CA -0.065 55.727 55.803 -0.019 0.000 1.073 20 Q CB 0.331 29.065 28.738 -0.008 0.000 1.165 20 Q HN 0.319 nan 8.270 nan 0.000 0.465 21 I N 0.061 120.634 120.570 0.005 0.000 2.151 21 I HA -0.361 3.808 4.170 -0.002 0.000 0.243 21 I C 2.022 178.133 176.117 -0.008 0.000 1.080 21 I CA 1.406 62.718 61.300 0.020 0.000 1.339 21 I CB 0.019 38.056 38.000 0.062 0.000 1.039 21 I HN 0.445 nan 8.210 nan 0.000 0.409 22 E N 0.914 121.092 120.200 -0.037 0.000 2.023 22 E HA -0.262 4.087 4.350 -0.002 0.000 0.196 22 E C 2.235 178.818 176.600 -0.029 0.000 1.003 22 E CA 1.521 57.898 56.400 -0.040 0.000 0.809 22 E CB -0.052 29.610 29.700 -0.063 0.000 0.755 22 E HN 0.491 nan 8.360 nan 0.000 0.449 23 K N 0.436 120.818 120.400 -0.030 0.000 2.026 23 K HA -0.108 4.211 4.320 -0.002 0.000 0.208 23 K C 1.932 178.523 176.600 -0.015 0.000 1.048 23 K CA 1.130 57.403 56.287 -0.023 0.000 0.929 23 K CB -0.142 32.344 32.500 -0.023 0.000 0.713 23 K HN 0.034 nan 8.250 nan 0.000 0.439 24 N N 1.284 119.978 118.700 -0.011 0.000 2.166 24 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 24 N C 1.777 177.284 175.510 -0.005 0.000 1.019 24 N CA 0.803 53.850 53.050 -0.005 0.000 0.856 24 N CB -0.263 38.224 38.487 0.001 0.000 0.993 24 N HN 0.072 nan 8.380 nan 0.000 0.426 25 L N 0.704 121.924 121.223 -0.005 0.000 2.056 25 L HA -0.007 4.332 4.340 -0.002 0.000 0.207 25 L C 2.335 179.200 176.870 -0.009 0.000 1.078 25 L CA 1.501 56.337 54.840 -0.006 0.000 0.749 25 L CB -1.091 40.965 42.059 -0.006 0.000 0.901 25 L HN 0.026 nan 8.230 nan 0.000 0.433 26 S N -0.695 114.998 115.700 -0.012 0.000 2.356 26 S HA -0.204 4.265 4.470 -0.002 0.000 0.223 26 S C 1.720 176.313 174.600 -0.011 0.000 1.032 26 S CA 1.616 59.808 58.200 -0.012 0.000 1.005 26 S CB -0.441 62.751 63.200 -0.014 0.000 0.867 26 S HN 0.609 nan 8.310 nan 0.000 0.449 27 D N 0.957 121.351 120.400 -0.010 0.000 2.144 27 D HA -0.063 4.576 4.640 -0.002 0.000 0.199 27 D C 1.879 178.174 176.300 -0.008 0.000 0.984 27 D CA 0.709 54.703 54.000 -0.009 0.000 0.834 27 D CB -0.558 40.237 40.800 -0.008 0.000 0.955 27 D HN 0.334 nan 8.370 nan 0.000 0.465 28 L N 0.832 122.051 121.223 -0.007 0.000 2.079 28 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 28 L C 2.054 178.919 176.870 -0.008 0.000 1.081 28 L CA 1.300 56.136 54.840 -0.006 0.000 0.752 28 L CB -0.399 41.658 42.059 -0.005 0.000 0.896 28 L HN 0.006 nan 8.230 nan 0.000 0.433 29 I N -0.893 119.671 120.570 -0.010 0.000 2.353 29 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 29 I C 1.924 178.034 176.117 -0.012 0.000 1.119 29 I CA 1.065 62.358 61.300 -0.012 0.000 1.417 29 I CB -0.449 37.543 38.000 -0.015 0.000 1.078 29 I HN 0.214 nan 8.210 nan 0.000 0.421 30 D N 0.823 121.216 120.400 -0.011 0.000 2.123 30 D HA -0.192 4.447 4.640 -0.002 0.000 0.196 30 D C 1.983 178.277 176.300 -0.009 0.000 0.992 30 D CA 1.144 55.138 54.000 -0.010 0.000 0.833 30 D CB -0.127 40.667 40.800 -0.010 0.000 0.954 30 D HN 0.095 nan 8.370 nan 0.000 0.455 31 L N -0.350 120.868 121.223 -0.008 0.000 2.093 31 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 31 L C 0.528 177.393 176.870 -0.007 0.000 1.085 31 L CA 1.169 56.005 54.840 -0.007 0.000 0.755 31 L CB 0.358 42.413 42.059 -0.006 0.000 0.904 31 L HN -0.126 nan 8.230 nan 0.000 0.435 32 V N 0.878 120.787 119.914 -0.008 0.000 2.464 32 V HA 0.232 4.351 4.120 -0.002 0.000 0.255 32 V C -1.561 174.527 176.094 -0.010 0.000 0.946 32 V CA -0.693 61.603 62.300 -0.008 0.000 0.988 32 V CB 0.674 32.493 31.823 -0.007 0.000 1.210 32 V HN 0.111 nan 8.190 nan 0.000 0.523 33 P HA -0.208 nan 4.420 nan 0.000 0.219 33 P C 1.602 178.893 177.300 -0.015 0.000 1.144 33 P CA 1.863 64.954 63.100 -0.014 0.000 0.806 33 P CB 0.309 32.000 31.700 -0.014 0.000 0.771 34 S N -0.947 114.745 115.700 -0.013 0.000 2.489 34 S HA 0.009 4.478 4.470 -0.002 0.000 0.228 34 S C 1.820 176.412 174.600 -0.013 0.000 0.995 34 S CA 0.267 58.460 58.200 -0.013 0.000 0.934 34 S CB -1.158 62.036 63.200 -0.010 0.000 0.771 34 S HN 0.134 nan 8.310 nan 0.000 0.522 35 L N 0.877 122.093 121.223 -0.011 0.000 2.592 35 L HA 0.211 4.550 4.340 -0.002 0.000 0.227 35 L C 2.446 179.308 176.870 -0.014 0.000 1.127 35 L CA -0.119 54.715 54.840 -0.010 0.000 0.884 35 L CB -0.442 41.613 42.059 -0.007 0.000 1.065 35 L HN 0.521 nan 8.230 nan 0.000 0.457 36 C N 0.715 120.005 119.300 -0.018 0.000 2.376 36 C HA -0.203 4.256 4.460 -0.002 0.000 0.275 36 C C 2.753 177.726 174.990 -0.029 0.000 1.200 36 C CA 1.357 60.361 59.018 -0.023 0.000 1.756 36 C CB -0.201 27.522 27.740 -0.027 0.000 2.050 36 C HN 0.533 nan 8.230 nan 0.000 0.460 37 E N 0.586 120.768 120.200 -0.030 0.000 2.072 37 E HA -0.141 4.208 4.350 -0.002 0.000 0.191 37 E C 1.739 178.324 176.600 -0.025 0.000 0.985 37 E CA 1.523 57.902 56.400 -0.036 0.000 0.801 37 E CB -0.711 28.967 29.700 -0.036 0.000 0.750 37 E HN 0.680 nan 8.360 nan 0.000 0.452 38 D N 0.448 120.840 120.400 -0.013 0.000 2.178 38 D HA -0.086 4.553 4.640 -0.002 0.000 0.201 38 D C 2.121 178.421 176.300 0.001 0.000 0.980 38 D CA 0.577 54.577 54.000 -0.000 0.000 0.842 38 D CB -0.124 40.678 40.800 0.003 0.000 0.948 38 D HN 0.148 nan 8.370 nan 0.000 0.472 39 L N -0.121 121.097 121.223 -0.008 0.000 2.131 39 L HA -0.007 4.332 4.340 -0.002 0.000 0.206 39 L C 2.366 179.224 176.870 -0.019 0.000 1.087 39 L CA 0.374 55.209 54.840 -0.008 0.000 0.767 39 L CB -0.206 41.847 42.059 -0.009 0.000 0.917 39 L HN 0.027 nan 8.230 nan 0.000 0.441 40 L N -0.329 120.874 121.223 -0.033 0.000 2.191 40 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 40 L C 2.708 179.525 176.870 -0.088 0.000 1.103 40 L CA 1.482 56.288 54.840 -0.057 0.000 0.769 40 L CB -0.403 41.616 42.059 -0.066 0.000 0.908 40 L HN 0.395 nan 8.230 nan 0.000 0.438 41 S N -1.749 113.919 115.700 -0.053 0.000 2.470 41 S HA -0.055 4.414 4.470 -0.002 0.000 0.222 41 S C 1.941 176.569 174.600 0.046 0.000 1.024 41 S CA 0.491 58.672 58.200 -0.032 0.000 0.931 41 S CB 0.096 63.337 63.200 0.067 0.000 0.791 41 S HN 0.432 nan 8.310 nan 0.000 0.513 42 S N 0.321 116.043 115.700 0.036 0.000 2.503 42 S HA 0.327 4.796 4.470 -0.002 0.000 0.215 42 S C 0.289 174.909 174.600 0.034 0.000 1.003 42 S CA -0.235 57.998 58.200 0.054 0.000 0.910 42 S CB -0.088 63.139 63.200 0.045 0.000 0.790 42 S HN 0.252 nan 8.310 nan 0.000 0.514 43 V N 3.989 123.910 119.914 0.012 0.000 2.348 43 V HA 0.315 4.434 4.120 -0.002 0.000 0.270 43 V C -0.601 175.498 176.094 0.007 0.000 1.037 43 V CA -0.924 61.383 62.300 0.011 0.000 0.872 43 V CB 0.842 32.669 31.823 0.006 0.000 1.002 43 V HN 0.351 nan 8.190 nan 0.000 0.464 44 D N 5.522 125.936 120.400 0.022 0.000 2.425 44 D HA 0.239 4.878 4.640 -0.002 0.000 0.247 44 D C 0.161 176.493 176.300 0.053 0.000 1.147 44 D CA 0.272 54.290 54.000 0.029 0.000 0.879 44 D CB 1.118 41.937 40.800 0.032 0.000 1.179 44 D HN 0.731 nan 8.370 nan 0.000 0.456 45 Q N 0.859 120.686 119.800 0.046 0.000 2.413 45 Q HA 0.580 4.919 4.340 -0.002 0.000 0.276 45 Q C -2.944 173.102 176.000 0.077 0.000 1.099 45 Q CA -2.255 53.584 55.803 0.060 0.000 0.814 45 Q CB 1.363 30.105 28.738 0.007 0.000 1.379 45 Q HN -0.026 nan 8.270 nan 0.000 0.436 46 P HA -0.096 nan 4.420 nan 0.000 0.263 46 P C -0.749 176.547 177.300 -0.006 0.000 1.168 46 P CA 0.526 63.637 63.100 0.020 0.000 0.759 46 P CB 0.328 31.862 31.700 -0.277 0.000 0.782 47 L N 3.715 124.960 121.223 0.037 0.000 2.367 47 L HA 0.176 4.515 4.340 -0.002 0.000 0.275 47 L C 1.065 177.902 176.870 -0.055 0.000 1.129 47 L CA -0.119 54.720 54.840 -0.001 0.000 0.839 47 L CB 0.189 42.275 42.059 0.045 0.000 1.133 47 L HN 0.225 nan 8.230 nan 0.000 0.453 48 K N 4.264 124.599 120.400 -0.109 0.000 2.138 48 K HA 0.565 4.884 4.320 -0.002 0.000 0.263 48 K C -0.422 176.068 176.600 -0.183 0.000 0.965 48 K CA -0.557 55.638 56.287 -0.153 0.000 0.868 48 K CB 2.326 34.703 32.500 -0.204 0.000 1.083 48 K HN 0.454 nan 8.250 nan 0.000 0.443 49 I N 1.528 121.997 120.570 -0.168 0.000 2.437 49 I HA 0.372 4.541 4.170 -0.002 0.000 0.298 49 I C -0.048 175.896 176.117 -0.287 0.000 0.984 49 I CA -0.620 60.566 61.300 -0.191 0.000 1.214 49 I CB 1.764 39.706 38.000 -0.096 0.000 1.365 49 I HN 0.568 nan 8.210 nan 0.000 0.469 50 A N 5.225 127.757 122.820 -0.480 0.000 2.454 50 A HA 0.824 5.143 4.320 -0.002 0.000 0.302 50 A C -0.941 176.406 177.584 -0.396 0.000 1.079 50 A CA -0.675 51.026 52.037 -0.559 0.000 0.731 50 A CB 1.759 20.172 19.000 -0.979 0.000 1.299 50 A HN 0.625 nan 8.150 nan 0.000 0.413 51 R N 1.205 121.659 120.500 -0.077 0.000 2.294 51 R HA 0.405 4.744 4.340 -0.002 0.000 0.319 51 R C -1.229 175.279 176.300 0.346 0.000 0.984 51 R CA -0.450 55.733 56.100 0.137 0.000 0.861 51 R CB 0.933 31.285 30.300 0.085 0.000 1.104 51 R HN 0.692 nan 8.270 nan 0.000 0.451 52 D N 3.906 124.591 120.400 0.476 0.000 2.339 52 D HA 0.101 4.740 4.640 -0.002 0.000 0.241 52 D C 0.035 176.471 176.300 0.227 0.000 1.183 52 D CA -0.136 54.099 54.000 0.391 0.000 0.859 52 D CB 0.995 42.044 40.800 0.416 0.000 1.067 52 D HN 0.363 nan 8.370 nan 0.000 0.484 53 K N 2.744 123.245 120.400 0.169 0.000 2.057 53 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 53 K C 1.950 178.603 176.600 0.088 0.000 1.050 53 K CA 1.072 57.426 56.287 0.111 0.000 0.935 53 K CB -0.753 31.803 32.500 0.093 0.000 0.715 53 K HN 0.509 nan 8.250 nan 0.000 0.439 54 V N -0.991 118.977 119.914 0.089 0.000 2.490 54 V HA -0.118 4.001 4.120 -0.002 0.000 0.250 54 V C 1.928 178.060 176.094 0.062 0.000 1.061 54 V CA 1.508 63.848 62.300 0.068 0.000 1.064 54 V CB -0.525 31.336 31.823 0.064 0.000 0.670 54 V HN -0.023 nan 8.190 nan 0.000 0.461 55 V N 0.726 120.689 119.914 0.081 0.000 3.661 55 V HA 0.525 4.644 4.120 -0.002 0.000 0.271 55 V C 1.853 177.957 176.094 0.017 0.000 1.315 55 V CA 0.762 63.091 62.300 0.049 0.000 1.072 55 V CB -0.382 31.487 31.823 0.076 0.000 0.830 55 V HN 0.946 nan 8.190 nan 0.000 0.443 56 G N 1.610 110.442 108.800 0.053 0.000 2.246 56 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.273 56 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.273 56 G C -0.082 174.828 174.900 0.015 0.000 1.055 56 G CA 0.515 45.636 45.100 0.036 0.000 0.851 56 G HN 0.532 nan 8.290 nan 0.000 0.500 57 K N -0.038 120.400 120.400 0.063 0.000 2.464 57 K HA 0.403 4.722 4.320 -0.002 0.000 0.253 57 K C -0.978 175.810 176.600 0.313 0.000 0.933 57 K CA -1.166 55.141 56.287 0.032 0.000 0.801 57 K CB 1.778 34.057 32.500 -0.368 0.000 1.271 57 K HN 0.065 nan 8.250 nan 0.000 0.430 58 D N 1.623 122.194 120.400 0.285 0.000 2.344 58 D HA 0.229 4.869 4.640 -0.002 0.000 0.244 58 D C -0.476 176.209 176.300 0.641 0.000 1.134 58 D CA 0.397 54.598 54.000 0.335 0.000 0.930 58 D CB 0.634 41.527 40.800 0.154 0.000 1.175 58 D HN 0.355 nan 8.370 nan 0.000 0.437 59 Y N -1.949 118.520 120.300 0.283 0.000 2.597 59 Y HA 0.591 5.140 4.550 -0.001 0.000 0.340 59 Y C -1.479 174.476 175.900 0.090 0.000 1.097 59 Y CA -1.322 56.887 58.100 0.182 0.000 1.037 59 Y CB 0.694 39.139 38.460 -0.025 0.000 1.305 59 Y HN 0.130 nan 8.280 nan 0.000 0.463 60 L N 3.017 124.341 121.223 0.167 0.000 2.334 60 L HA 0.578 4.917 4.340 -0.002 0.000 0.275 60 L C -0.584 176.326 176.870 0.066 0.000 1.036 60 L CA -0.946 53.922 54.840 0.046 0.000 0.807 60 L CB 1.521 43.636 42.059 0.093 0.000 1.231 60 L HN 0.584 nan 8.230 nan 0.000 0.438 61 L N 2.435 123.567 121.223 -0.151 0.000 2.322 61 L HA 0.692 5.031 4.340 -0.002 0.000 0.279 61 L C -0.269 176.516 176.870 -0.143 0.000 1.036 61 L CA -0.563 54.092 54.840 -0.308 0.000 0.807 61 L CB 1.531 43.107 42.059 -0.805 0.000 1.226 61 L HN 0.807 nan 8.230 nan 0.000 0.433 62 C N -0.872 118.401 119.300 -0.044 0.000 3.320 62 C HA 0.322 4.781 4.460 -0.002 0.000 0.335 62 C C 0.992 175.950 174.990 -0.054 0.000 1.430 62 C CA -0.754 58.232 59.018 -0.053 0.000 1.271 62 C CB 1.507 29.216 27.740 -0.051 0.000 1.609 62 C HN 0.883 nan 8.230 nan 0.000 0.457 63 D N -0.716 119.494 120.400 -0.316 0.000 2.218 63 D HA -0.078 4.561 4.640 -0.002 0.000 0.204 63 D C 1.350 177.439 176.300 -0.350 0.000 0.976 63 D CA 1.691 55.476 54.000 -0.359 0.000 0.853 63 D CB -0.202 40.299 40.800 -0.499 0.000 0.939 63 D HN 0.771 nan 8.370 nan 0.000 0.481 64 Y N -0.386 119.845 120.300 -0.116 0.000 2.561 64 Y HA 0.000 4.549 4.550 -0.002 0.000 0.291 64 Y C 1.478 177.225 175.900 -0.254 0.000 1.141 64 Y CA 0.454 58.407 58.100 -0.245 0.000 1.303 64 Y CB -0.068 38.318 38.460 -0.125 0.000 1.015 64 Y HN 0.079 nan 8.280 nan 0.000 0.547 65 N N 0.309 118.869 118.700 -0.232 0.000 2.235 65 N HA 0.056 4.795 4.740 -0.002 0.000 0.231 65 N C -0.239 175.181 175.510 -0.150 0.000 1.177 65 N CA -0.204 52.587 53.050 -0.432 0.000 0.874 65 N CB 0.137 37.823 38.487 -1.334 0.000 1.097 65 N HN 0.205 nan 8.380 nan 0.000 0.518 66 R N 0.415 120.838 120.500 -0.129 0.000 2.474 66 R HA 0.303 4.642 4.340 -0.002 0.000 0.295 66 R C -1.595 174.610 176.300 -0.157 0.000 0.980 66 R CA -0.355 55.565 56.100 -0.301 0.000 0.934 66 R CB 0.938 30.920 30.300 -0.529 0.000 1.101 66 R HN -0.071 nan 8.270 nan 0.000 0.469 67 D N 2.862 123.164 120.400 -0.164 0.000 2.476 67 D HA 0.317 4.956 4.640 -0.002 0.000 0.251 67 D C 0.421 176.557 176.300 -0.273 0.000 1.291 67 D CA 0.850 54.721 54.000 -0.215 0.000 0.939 67 D CB 1.408 41.995 40.800 -0.355 0.000 1.221 67 D HN 0.809 nan 8.370 nan 0.000 0.567 68 G N 4.771 113.437 108.800 -0.223 0.000 2.565 68 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.295 68 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.295 68 G C 0.660 175.431 174.900 -0.214 0.000 1.165 68 G CA 0.556 45.542 45.100 -0.191 0.000 0.977 68 G HN 0.555 nan 8.290 nan 0.000 0.546 69 D N 0.837 121.132 120.400 -0.175 0.000 2.363 69 D HA 0.461 5.100 4.640 -0.002 0.000 0.214 69 D C 0.823 177.043 176.300 -0.135 0.000 1.093 69 D CA 0.923 54.838 54.000 -0.141 0.000 0.837 69 D CB 0.111 40.871 40.800 -0.067 0.000 0.948 69 D HN 0.409 nan 8.370 nan 0.000 0.507 70 S N -0.714 114.875 115.700 -0.186 0.000 2.648 70 S HA 0.560 5.029 4.470 -0.002 0.000 0.305 70 S C -1.123 173.436 174.600 -0.069 0.000 1.094 70 S CA -0.609 57.583 58.200 -0.013 0.000 0.983 70 S CB 1.171 64.423 63.200 0.088 0.000 1.101 70 S HN 0.071 nan 8.310 nan 0.000 0.514 71 Y N 0.444 120.899 120.300 0.259 0.000 2.462 71 Y HA 0.529 5.078 4.550 -0.002 0.000 0.346 71 Y C 0.261 176.104 175.900 -0.096 0.000 0.976 71 Y CA -0.905 57.275 58.100 0.133 0.000 1.044 71 Y CB 1.325 39.847 38.460 0.104 0.000 1.230 71 Y HN 0.487 nan 8.280 nan 0.000 0.455 72 R N 1.564 121.840 120.500 -0.374 0.000 2.254 72 R HA 0.411 4.750 4.340 -0.002 0.000 0.318 72 R C -0.205 175.807 176.300 -0.480 0.000 1.031 72 R CA -0.267 55.367 56.100 -0.776 0.000 0.905 72 R CB 0.912 30.597 30.300 -1.024 0.000 1.050 72 R HN 0.723 nan 8.270 nan 0.000 0.456 73 S N 4.735 120.060 115.700 -0.624 0.000 2.548 73 S HA 0.206 4.675 4.470 -0.002 0.000 0.277 73 S C -1.475 172.799 174.600 -0.544 0.000 1.315 73 S CA -1.504 56.105 58.200 -0.985 0.000 1.050 73 S CB 1.122 63.781 63.200 -0.901 0.000 0.918 73 S HN 0.629 nan 8.310 nan 0.000 0.497 74 P HA 0.081 nan 4.420 nan 0.000 0.236 74 P C 0.472 177.466 177.300 -0.510 0.000 1.177 74 P CA 0.547 63.282 63.100 -0.608 0.000 0.773 74 P CB -0.009 31.080 31.700 -1.018 0.000 0.878 75 W N 1.337 122.579 121.300 -0.097 0.000 2.560 75 W HA -0.004 4.655 4.660 -0.001 0.000 0.303 75 W C 2.493 178.979 176.519 -0.056 0.000 1.151 75 W CA 0.910 58.221 57.345 -0.058 0.000 1.426 75 W CB -0.925 28.511 29.460 -0.040 0.000 1.135 75 W HN -0.056 nan 8.180 nan 0.000 0.522 76 S N -0.256 115.506 115.700 0.104 0.000 2.556 76 S HA 0.086 4.555 4.470 -0.002 0.000 0.216 76 S C 0.708 175.299 174.600 -0.014 0.000 0.970 76 S CA 0.381 58.611 58.200 0.050 0.000 0.912 76 S CB -0.430 62.797 63.200 0.045 0.000 0.790 76 S HN 0.332 nan 8.310 nan 0.000 0.504 77 N N 1.385 120.037 118.700 -0.079 0.000 2.725 77 N HA -0.133 4.606 4.740 -0.002 0.000 0.249 77 N C -1.168 174.277 175.510 -0.108 0.000 1.103 77 N CA 0.769 53.760 53.050 -0.099 0.000 0.707 77 N CB -1.002 37.467 38.487 -0.030 0.000 1.043 77 N HN 0.441 nan 8.380 nan 0.000 0.553 78 K N 0.295 120.611 120.400 -0.140 0.000 2.328 78 K HA 0.354 4.673 4.320 -0.002 0.000 0.246 78 K C -0.443 176.069 176.600 -0.147 0.000 0.955 78 K CA -0.484 55.761 56.287 -0.071 0.000 0.817 78 K CB 0.785 33.286 32.500 0.001 0.000 1.208 78 K HN 0.084 nan 8.250 nan 0.000 0.432 79 Y N 0.350 120.648 120.300 -0.002 0.000 2.301 79 Y HA 0.231 4.781 4.550 -0.000 0.000 0.325 79 Y C 0.177 176.110 175.900 0.055 0.000 1.203 79 Y CA 0.189 58.300 58.100 0.017 0.000 1.255 79 Y CB 1.276 39.735 38.460 -0.002 0.000 1.232 79 Y HN 0.499 nan 8.280 nan 0.000 0.501 80 D N 4.017 124.585 120.400 0.280 0.000 2.970 80 D HA 0.303 4.942 4.640 -0.002 0.000 0.230 80 D C -2.896 173.554 176.300 0.251 0.000 1.276 80 D CA -2.069 52.071 54.000 0.233 0.000 0.910 80 D CB 1.980 42.922 40.800 0.237 0.000 1.590 80 D HN 0.041 nan 8.370 nan 0.000 0.551 81 P HA 0.196 nan 4.420 nan 0.000 0.270 81 P C -2.478 174.892 177.300 0.117 0.000 1.223 81 P CA -1.074 62.098 63.100 0.120 0.000 0.785 81 P CB -0.429 31.318 31.700 0.078 0.000 0.923 82 P HA 0.049 nan 4.420 nan 0.000 0.262 82 P C -0.421 176.902 177.300 0.038 0.000 1.182 82 P CA 0.906 64.054 63.100 0.081 0.000 0.761 82 P CB 0.477 32.213 31.700 0.059 0.000 0.795 83 L N 2.594 123.833 121.223 0.026 0.000 2.301 83 L HA 0.298 4.637 4.340 -0.002 0.000 0.264 83 L C 1.719 178.565 176.870 -0.040 0.000 1.016 83 L CA -0.745 54.056 54.840 -0.066 0.000 0.821 83 L CB 2.096 44.010 42.059 -0.242 0.000 1.346 83 L HN 0.329 nan 8.230 nan 0.000 0.429 84 E N 0.050 120.213 120.200 -0.062 0.000 2.045 84 E HA -0.044 4.305 4.350 -0.002 0.000 0.190 84 E C -0.454 176.124 176.600 -0.036 0.000 0.968 84 E CA 0.787 57.165 56.400 -0.035 0.000 0.813 84 E CB 0.419 30.098 29.700 -0.035 0.000 0.780 84 E HN 0.514 nan 8.360 nan 0.000 0.455 85 D N 0.526 120.885 120.400 -0.068 0.000 3.010 85 D HA 0.196 4.835 4.640 -0.002 0.000 0.347 85 D C -0.315 175.923 176.300 -0.103 0.000 1.340 85 D CA -0.056 53.910 54.000 -0.056 0.000 0.858 85 D CB 0.575 41.348 40.800 -0.044 0.000 1.111 85 D HN 0.061 nan 8.370 nan 0.000 0.482 86 G N 0.317 109.015 108.800 -0.169 0.000 2.554 86 G HA2 0.373 4.332 3.960 -0.002 0.000 0.238 86 G HA3 0.373 4.332 3.960 -0.002 0.000 0.238 86 G C 0.414 175.292 174.900 -0.035 0.000 1.259 86 G CA -0.462 44.419 45.100 -0.364 0.000 0.843 86 G HN 0.336 nan 8.290 nan 0.000 0.582 87 A N 2.667 125.471 122.820 -0.027 0.000 2.524 87 A HA 0.507 4.826 4.320 -0.002 0.000 0.250 87 A C 0.503 178.219 177.584 0.221 0.000 1.078 87 A CA 0.368 52.460 52.037 0.092 0.000 0.761 87 A CB -0.023 19.010 19.000 0.054 0.000 1.012 87 A HN 0.565 nan 8.150 nan 0.000 0.500 88 M N 3.628 123.314 119.600 0.144 0.000 2.530 88 M HA 0.420 4.899 4.480 -0.002 0.000 0.307 88 M C -2.366 173.993 176.300 0.099 0.000 1.161 88 M CA -1.784 53.592 55.300 0.126 0.000 0.903 88 M CB 1.591 34.254 32.600 0.106 0.000 1.711 88 M HN 0.573 nan 8.290 nan 0.000 0.451 89 P HA 0.220 nan 4.420 nan 0.000 0.274 89 P C -0.304 177.032 177.300 0.060 0.000 1.246 89 P CA -0.247 62.910 63.100 0.094 0.000 0.795 89 P CB 0.357 32.116 31.700 0.099 0.000 1.006 90 S N -0.294 115.434 115.700 0.047 0.000 2.580 90 S HA 0.218 4.688 4.470 -0.002 0.000 0.266 90 S C 1.509 176.120 174.600 0.017 0.000 1.354 90 S CA -0.031 58.186 58.200 0.027 0.000 1.008 90 S CB 0.197 63.406 63.200 0.016 0.000 0.898 90 S HN 0.604 nan 8.310 nan 0.000 0.555 91 A N 1.907 124.735 122.820 0.013 0.000 1.940 91 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 91 A C 2.414 179.997 177.584 -0.001 0.000 1.176 91 A CA 1.498 53.541 52.037 0.009 0.000 0.631 91 A CB -0.706 18.300 19.000 0.009 0.000 0.814 91 A HN 0.902 nan 8.150 nan 0.000 0.446 92 R N -1.562 118.931 120.500 -0.011 0.000 2.090 92 R HA -0.019 4.320 4.340 -0.002 0.000 0.228 92 R C 2.054 178.323 176.300 -0.052 0.000 1.110 92 R CA 1.234 57.318 56.100 -0.027 0.000 0.973 92 R CB -0.380 29.902 30.300 -0.030 0.000 0.869 92 R HN 0.484 nan 8.270 nan 0.000 0.440 93 L N 0.920 122.110 121.223 -0.054 0.000 2.109 93 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 93 L C 2.346 179.188 176.870 -0.046 0.000 1.086 93 L CA 1.543 56.330 54.840 -0.088 0.000 0.760 93 L CB -0.369 41.654 42.059 -0.060 0.000 0.910 93 L HN -0.102 nan 8.230 nan 0.000 0.437 94 R N 0.357 120.852 120.500 -0.009 0.000 2.091 94 R HA -0.239 4.100 4.340 -0.002 0.000 0.238 94 R C 2.257 178.558 176.300 0.002 0.000 1.136 94 R CA 2.030 58.135 56.100 0.008 0.000 0.959 94 R CB -0.580 29.730 30.300 0.018 0.000 0.856 94 R HN 0.274 nan 8.270 nan 0.000 0.437 95 K N 0.024 120.421 120.400 -0.006 0.000 2.057 95 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 95 K C 1.875 178.471 176.600 -0.006 0.000 1.049 95 K CA 1.573 57.860 56.287 -0.001 0.000 0.931 95 K CB -0.687 31.810 32.500 -0.006 0.000 0.714 95 K HN 0.258 nan 8.250 nan 0.000 0.440 96 L N 1.320 122.522 121.223 -0.035 0.000 2.131 96 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 96 L C 2.112 178.975 176.870 -0.012 0.000 1.092 96 L CA 1.874 56.687 54.840 -0.045 0.000 0.759 96 L CB -0.565 41.411 42.059 -0.137 0.000 0.903 96 L HN 0.429 nan 8.230 nan 0.000 0.435 97 E N -1.114 119.079 120.200 -0.012 0.000 2.106 97 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 97 E C 2.078 178.694 176.600 0.026 0.000 0.984 97 E CA 1.395 57.800 56.400 0.009 0.000 0.806 97 E CB 0.033 29.741 29.700 0.013 0.000 0.750 97 E HN 0.399 nan 8.360 nan 0.000 0.458 98 V N 1.363 121.299 119.914 0.037 0.000 2.295 98 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 98 V C 2.043 178.191 176.094 0.091 0.000 1.049 98 V CA 2.168 64.511 62.300 0.073 0.000 1.024 98 V CB -0.462 31.401 31.823 0.067 0.000 0.648 98 V HN 0.297 nan 8.190 nan 0.000 0.447 99 E N 0.189 120.428 120.200 0.065 0.000 2.110 99 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 99 E C 2.298 178.952 176.600 0.091 0.000 0.988 99 E CA 1.234 57.673 56.400 0.065 0.000 0.804 99 E CB -0.320 29.404 29.700 0.040 0.000 0.745 99 E HN 0.607 nan 8.360 nan 0.000 0.458 100 A N 1.684 124.572 122.820 0.113 0.000 1.898 100 A HA -0.185 4.135 4.320 -0.002 0.000 0.216 100 A C 1.927 179.678 177.584 0.279 0.000 1.181 100 A CA 1.176 53.337 52.037 0.208 0.000 0.620 100 A CB -0.402 18.720 19.000 0.204 0.000 0.819 100 A HN 0.145 nan 8.150 nan 0.000 0.442 101 N N 0.233 119.045 118.700 0.186 0.000 2.120 101 N HA -0.179 4.561 4.740 -0.002 0.000 0.188 101 N C 1.761 177.442 175.510 0.285 0.000 1.024 101 N CA 1.398 54.585 53.050 0.229 0.000 0.852 101 N CB -0.425 38.179 38.487 0.195 0.000 1.003 101 N HN 0.663 nan 8.380 nan 0.000 0.424 102 N N 1.408 120.234 118.700 0.209 0.000 2.120 102 N HA -0.105 4.634 4.740 -0.002 0.000 0.188 102 N C 1.640 177.214 175.510 0.106 0.000 1.024 102 N CA 1.238 54.377 53.050 0.149 0.000 0.852 102 N CB 0.034 38.580 38.487 0.098 0.000 1.003 102 N HN 0.120 nan 8.380 nan 0.000 0.424 103 A N 0.280 123.138 122.820 0.063 0.000 1.902 103 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 103 A C 1.876 179.397 177.584 -0.105 0.000 1.181 103 A CA 0.952 52.950 52.037 -0.065 0.000 0.623 103 A CB -0.914 17.976 19.000 -0.183 0.000 0.818 103 A HN 0.340 nan 8.150 nan 0.000 0.443 104 F N 0.238 120.263 119.950 0.124 0.000 2.456 104 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 104 F C 2.009 177.949 175.800 0.234 0.000 1.104 104 F CA 0.955 59.064 58.000 0.181 0.000 1.435 104 F CB -0.074 38.983 39.000 0.095 0.000 1.078 104 F HN 0.219 nan 8.300 nan 0.000 0.546 105 D N -0.021 120.564 120.400 0.308 0.000 2.117 105 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 105 D C 2.098 178.502 176.300 0.173 0.000 0.982 105 D CA 1.182 55.319 54.000 0.229 0.000 0.828 105 D CB -0.154 40.744 40.800 0.164 0.000 0.967 105 D HN 0.382 nan 8.370 nan 0.000 0.464 106 Q N -0.623 119.258 119.800 0.136 0.000 2.079 106 Q HA -0.174 4.166 4.340 -0.002 0.000 0.200 106 Q C 2.099 178.176 176.000 0.128 0.000 0.974 106 Q CA 0.918 56.774 55.803 0.089 0.000 0.840 106 Q CB -0.247 28.519 28.738 0.045 0.000 0.898 106 Q HN 0.388 nan 8.270 nan 0.000 0.430 107 Y N 1.656 121.999 120.300 0.072 0.000 2.128 107 Y HA -0.287 4.261 4.550 -0.003 0.000 0.284 107 Y C 2.447 178.532 175.900 0.309 0.000 1.154 107 Y CA 1.849 60.048 58.100 0.163 0.000 1.149 107 Y CB -0.091 38.442 38.460 0.123 0.000 0.976 107 Y HN -0.081 nan 8.280 nan 0.000 0.505 108 R N 0.199 120.895 120.500 0.327 0.000 2.073 108 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 108 R C 1.784 178.207 176.300 0.206 0.000 1.134 108 R CA 2.097 58.367 56.100 0.283 0.000 0.952 108 R CB -0.466 29.957 30.300 0.204 0.000 0.850 108 R HN 0.380 nan 8.270 nan 0.000 0.433 109 D N 0.603 121.073 120.400 0.116 0.000 2.144 109 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 109 D C 2.007 178.305 176.300 -0.003 0.000 0.984 109 D CA 1.036 55.071 54.000 0.058 0.000 0.834 109 D CB -0.107 40.712 40.800 0.032 0.000 0.955 109 D HN 0.289 nan 8.370 nan 0.000 0.465 110 L N -0.925 120.266 121.223 -0.053 0.000 2.093 110 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 110 L C 2.083 178.763 176.870 -0.318 0.000 1.085 110 L CA 1.001 55.730 54.840 -0.184 0.000 0.755 110 L CB -0.233 41.697 42.059 -0.214 0.000 0.904 110 L HN 0.074 nan 8.230 nan 0.000 0.435 111 Y N -2.586 117.527 120.300 -0.311 0.000 2.503 111 Y HA 0.051 4.600 4.550 -0.002 0.000 0.277 111 Y C 1.681 177.232 175.900 -0.581 0.000 1.102 111 Y CA 0.462 58.267 58.100 -0.492 0.000 1.261 111 Y CB 0.430 38.432 38.460 -0.764 0.000 1.096 111 Y HN -0.023 nan 8.280 nan 0.000 0.546 112 F N -0.670 119.212 119.950 -0.114 0.000 2.724 112 F HA 0.174 4.700 4.527 -0.002 0.000 0.306 112 F C 0.528 176.276 175.800 -0.087 0.000 1.100 112 F CA -0.218 57.702 58.000 -0.132 0.000 1.255 112 F CB 0.074 38.990 39.000 -0.140 0.000 1.072 112 F HN -0.189 nan 8.300 nan 0.000 0.589 113 E N 0.907 121.158 120.200 0.086 0.000 2.328 113 E HA -0.115 4.234 4.350 -0.002 0.000 0.233 113 E C 0.609 177.243 176.600 0.057 0.000 1.219 113 E CA 0.416 56.838 56.400 0.036 0.000 0.717 113 E CB -1.528 28.167 29.700 -0.007 0.000 1.210 113 E HN 0.647 nan 8.360 nan 0.000 0.381 114 G N -1.729 107.121 108.800 0.084 0.000 2.339 114 G HA2 0.478 4.437 3.960 -0.002 0.000 0.275 114 G HA3 0.478 4.437 3.960 -0.002 0.000 0.275 114 G C 0.188 175.123 174.900 0.059 0.000 1.323 114 G CA -0.011 45.127 45.100 0.062 0.000 0.927 114 G HN 1.037 nan 8.290 nan 0.000 0.486 115 G N -2.365 106.462 108.800 0.044 0.000 2.693 115 G HA2 0.325 4.284 3.960 -0.002 0.000 0.226 115 G HA3 0.325 4.284 3.960 -0.002 0.000 0.226 115 G C -0.356 174.561 174.900 0.028 0.000 1.354 115 G CA 0.524 45.636 45.100 0.020 0.000 0.873 115 G HN 1.904 nan 8.290 nan 0.000 0.562 116 V N 0.322 120.251 119.914 0.025 0.000 2.876 116 V HA 0.855 4.974 4.120 -0.002 0.000 0.312 116 V C 0.375 176.520 176.094 0.084 0.000 1.085 116 V CA 0.157 62.510 62.300 0.088 0.000 0.945 116 V CB 1.970 33.861 31.823 0.113 0.000 1.017 116 V HN 1.868 nan 8.190 nan 0.000 0.428 117 S N 1.694 117.496 115.700 0.171 0.000 2.570 117 S HA 0.909 5.378 4.470 -0.002 0.000 0.286 117 S C -0.844 173.851 174.600 0.158 0.000 1.099 117 S CA -0.753 57.536 58.200 0.148 0.000 0.913 117 S CB 2.142 65.455 63.200 0.188 0.000 1.085 117 S HN 0.646 nan 8.310 nan 0.000 0.480 118 S N 0.430 116.127 115.700 -0.006 0.000 2.543 118 S HA 0.633 5.102 4.470 -0.002 0.000 0.271 118 S C -1.397 172.946 174.600 -0.428 0.000 1.148 118 S CA -0.666 57.365 58.200 -0.282 0.000 0.914 118 S CB 1.636 64.693 63.200 -0.238 0.000 1.096 118 S HN 0.775 nan 8.310 nan 0.000 0.471 119 V N 3.519 123.061 119.914 -0.620 0.000 2.588 119 V HA 0.600 4.719 4.120 -0.002 0.000 0.304 119 V C -1.631 174.084 176.094 -0.631 0.000 1.042 119 V CA -0.609 61.420 62.300 -0.452 0.000 0.877 119 V CB 1.312 33.023 31.823 -0.187 0.000 0.996 119 V HN 0.909 nan 8.190 nan 0.000 0.425 120 Y N 4.318 124.669 120.300 0.085 0.000 2.425 120 Y HA 0.751 5.301 4.550 -0.001 0.000 0.344 120 Y C -0.168 175.872 175.900 0.233 0.000 0.969 120 Y CA -0.810 57.382 58.100 0.154 0.000 1.052 120 Y CB 1.929 40.524 38.460 0.224 0.000 1.215 120 Y HN 0.397 nan 8.280 nan 0.000 0.451 121 L N 2.223 123.655 121.223 0.349 0.000 2.301 121 L HA 0.660 4.999 4.340 -0.002 0.000 0.264 121 L C -1.337 175.795 176.870 0.437 0.000 1.016 121 L CA -0.994 53.982 54.840 0.227 0.000 0.821 121 L CB 2.356 44.464 42.059 0.080 0.000 1.346 121 L HN 0.847 nan 8.230 nan 0.000 0.429 122 W N -0.731 120.640 121.300 0.119 0.000 3.363 122 W HA 0.493 5.152 4.660 -0.002 0.000 0.306 122 W C -1.417 175.170 176.519 0.114 0.000 1.253 122 W CA -0.763 56.634 57.345 0.088 0.000 1.195 122 W CB 0.501 29.997 29.460 0.060 0.000 1.366 122 W HN 0.188 nan 8.180 nan 0.000 0.551 123 D N 2.337 122.901 120.400 0.272 0.000 2.339 123 D HA 0.484 5.123 4.640 -0.002 0.000 0.245 123 D C -0.062 176.358 176.300 0.198 0.000 1.115 123 D CA 0.115 54.221 54.000 0.176 0.000 0.917 123 D CB 1.594 42.463 40.800 0.115 0.000 1.192 123 D HN 0.413 nan 8.370 nan 0.000 0.428 124 L N 0.886 122.184 121.223 0.125 0.000 2.235 124 L HA 0.219 4.559 4.340 -0.002 0.000 0.260 124 L C 1.190 178.097 176.870 0.063 0.000 1.025 124 L CA -0.965 53.940 54.840 0.108 0.000 0.836 124 L CB 1.095 43.188 42.059 0.057 0.000 1.395 124 L HN 0.156 nan 8.230 nan 0.000 0.443 125 D N -0.798 119.642 120.400 0.066 0.000 2.084 125 D HA -0.136 4.504 4.640 -0.002 0.000 0.194 125 D C 0.777 176.959 176.300 -0.197 0.000 0.990 125 D CA 1.992 55.989 54.000 -0.005 0.000 0.826 125 D CB 0.031 40.919 40.800 0.147 0.000 0.971 125 D HN 0.417 nan 8.370 nan 0.000 0.453 126 H N -1.359 117.722 119.070 0.018 0.000 2.562 126 H HA 0.591 5.146 4.556 -0.001 0.000 0.249 126 H C 0.620 175.951 175.328 0.005 0.000 1.195 126 H CA 0.032 56.089 56.048 0.014 0.000 0.938 126 H CB 0.838 30.601 29.762 0.002 0.000 1.891 126 H HN 0.164 nan 8.280 nan 0.000 0.595 127 G N -0.309 108.537 108.800 0.076 0.000 2.441 127 G HA2 0.335 4.294 3.960 -0.002 0.000 0.225 127 G HA3 0.335 4.294 3.960 -0.002 0.000 0.225 127 G C -1.681 173.286 174.900 0.112 0.000 1.200 127 G CA -0.388 44.742 45.100 0.051 0.000 0.947 127 G HN 0.208 nan 8.290 nan 0.000 0.484 128 F N -1.689 118.141 119.950 -0.200 0.000 2.741 128 F HA 0.941 5.468 4.527 0.000 0.000 0.313 128 F C -0.331 175.206 175.800 -0.437 0.000 1.153 128 F CA -0.835 56.999 58.000 -0.276 0.000 0.931 128 F CB 1.245 40.097 39.000 -0.246 0.000 1.335 128 F HN 1.387 nan 8.300 nan 0.000 0.460 129 A N 0.155 122.558 122.820 -0.695 0.000 2.532 129 A HA 1.029 5.348 4.320 -0.002 0.000 0.290 129 A C -0.691 176.147 177.584 -1.243 0.000 1.143 129 A CA -0.586 50.790 52.037 -1.101 0.000 0.728 129 A CB 1.400 19.621 19.000 -1.297 0.000 1.317 129 A HN 2.036 nan 8.150 nan 0.000 0.414 130 G N -1.603 106.550 108.800 -1.079 0.000 2.646 130 G HA2 0.634 4.593 3.960 -0.002 0.000 0.291 130 G HA3 0.634 4.593 3.960 -0.002 0.000 0.291 130 G C -1.965 172.774 174.900 -0.269 0.000 1.445 130 G CA 0.058 44.788 45.100 -0.616 0.000 0.814 130 G HN 1.750 nan 8.290 nan 0.000 0.495 131 V N 0.491 120.463 119.914 0.097 0.000 2.656 131 V HA 0.776 4.895 4.120 -0.002 0.000 0.307 131 V C -1.191 174.954 176.094 0.084 0.000 1.051 131 V CA -0.884 61.546 62.300 0.217 0.000 0.893 131 V CB 1.508 33.681 31.823 0.583 0.000 0.999 131 V HN 0.613 nan 8.190 nan 0.000 0.426 132 I N 7.313 127.880 120.570 -0.005 0.000 2.362 132 I HA 0.494 4.663 4.170 -0.002 0.000 0.289 132 I C -0.397 175.730 176.117 0.016 0.000 0.994 132 I CA -0.030 61.167 61.300 -0.172 0.000 1.158 132 I CB 1.603 39.277 38.000 -0.543 0.000 1.315 132 I HN 0.408 nan 8.210 nan 0.000 0.451 133 L N 7.247 128.476 121.223 0.010 0.000 2.322 133 L HA 0.667 5.006 4.340 -0.002 0.000 0.281 133 L C -0.640 176.267 176.870 0.062 0.000 1.014 133 L CA -0.559 54.326 54.840 0.075 0.000 0.815 133 L CB 1.611 43.739 42.059 0.116 0.000 1.247 133 L HN 0.457 nan 8.230 nan 0.000 0.421 134 I N 3.263 123.879 120.570 0.077 0.000 2.569 134 I HA 0.402 4.571 4.170 -0.002 0.000 0.290 134 I C -0.721 175.409 176.117 0.023 0.000 1.088 134 I CA -0.608 60.687 61.300 -0.008 0.000 1.047 134 I CB 2.560 40.477 38.000 -0.139 0.000 1.237 134 I HN 0.528 nan 8.210 nan 0.000 0.421 135 K N 5.326 125.715 120.400 -0.018 0.000 2.471 135 K HA 0.594 4.913 4.320 -0.002 0.000 0.252 135 K C -1.384 175.224 176.600 0.014 0.000 0.938 135 K CA -0.751 55.575 56.287 0.065 0.000 0.796 135 K CB 2.039 34.585 32.500 0.076 0.000 1.161 135 K HN 0.452 nan 8.250 nan 0.000 0.425 136 K N 2.690 123.151 120.400 0.102 0.000 2.578 136 K HA 0.523 4.842 4.320 -0.002 0.000 0.250 136 K C -1.903 174.811 176.600 0.191 0.000 0.955 136 K CA -0.387 55.968 56.287 0.112 0.000 0.825 136 K CB 1.925 34.504 32.500 0.132 0.000 1.151 136 K HN 0.574 nan 8.250 nan 0.000 0.432 137 A N 2.978 125.882 122.820 0.140 0.000 2.317 137 A HA 0.757 5.076 4.320 -0.002 0.000 0.327 137 A C 0.307 177.960 177.584 0.116 0.000 1.178 137 A CA -0.240 51.879 52.037 0.137 0.000 0.817 137 A CB 1.044 20.103 19.000 0.098 0.000 1.189 137 A HN 0.823 nan 8.150 nan 0.000 0.489 138 G N 0.135 109.007 108.800 0.121 0.000 2.553 138 G HA2 0.366 4.325 3.960 -0.002 0.000 0.278 138 G HA3 0.366 4.325 3.960 -0.002 0.000 0.278 138 G C -0.339 174.602 174.900 0.069 0.000 1.349 138 G CA -0.565 44.591 45.100 0.094 0.000 1.037 138 G HN 0.725 nan 8.290 nan 0.000 0.508 139 D N 0.113 120.546 120.400 0.054 0.000 2.554 139 D HA 0.010 4.649 4.640 -0.002 0.000 0.251 139 D C 1.462 177.787 176.300 0.041 0.000 1.213 139 D CA 0.730 54.754 54.000 0.040 0.000 0.900 139 D CB 0.985 41.804 40.800 0.032 0.000 1.135 139 D HN 0.435 nan 8.370 nan 0.000 0.522 140 G N 1.617 110.438 108.800 0.036 0.000 2.776 140 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.209 140 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.209 140 G C 1.403 176.319 174.900 0.027 0.000 1.145 140 G CA 0.460 45.580 45.100 0.033 0.000 0.791 140 G HN 0.477 nan 8.290 nan 0.000 0.530 141 S N -0.836 114.879 115.700 0.025 0.000 2.517 141 S HA 0.260 4.729 4.470 -0.002 0.000 0.214 141 S C 0.868 175.481 174.600 0.021 0.000 0.991 141 S CA -0.260 57.952 58.200 0.020 0.000 0.906 141 S CB 0.315 63.525 63.200 0.016 0.000 0.789 141 S HN 0.243 nan 8.310 nan 0.000 0.513 142 K N 2.124 122.540 120.400 0.026 0.000 2.144 142 K HA 0.242 4.561 4.320 -0.002 0.000 0.270 142 K C 1.076 177.694 176.600 0.030 0.000 1.005 142 K CA -0.670 55.633 56.287 0.026 0.000 0.932 142 K CB 0.850 33.366 32.500 0.027 0.000 1.021 142 K HN 0.034 nan 8.250 nan 0.000 0.462 143 K N 2.255 122.672 120.400 0.027 0.000 2.127 143 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 143 K C 0.582 177.206 176.600 0.040 0.000 1.047 143 K CA 1.648 57.953 56.287 0.030 0.000 0.927 143 K CB -0.460 32.055 32.500 0.026 0.000 0.716 143 K HN 0.525 nan 8.250 nan 0.000 0.450 144 I N 2.043 122.640 120.570 0.046 0.000 2.339 144 I HA 0.176 4.345 4.170 -0.002 0.000 0.290 144 I C -0.290 175.871 176.117 0.074 0.000 0.994 144 I CA -1.077 60.261 61.300 0.063 0.000 1.191 144 I CB 1.562 39.600 38.000 0.065 0.000 1.343 144 I HN -0.151 nan 8.210 nan 0.000 0.458 145 K N 3.962 124.414 120.400 0.087 0.000 2.118 145 K HA 0.752 5.071 4.320 -0.002 0.000 0.267 145 K C -0.057 176.626 176.600 0.139 0.000 0.991 145 K CA -0.429 55.917 56.287 0.098 0.000 0.916 145 K CB 1.743 34.294 32.500 0.085 0.000 1.041 145 K HN 0.769 nan 8.250 nan 0.000 0.455 146 G N -0.311 108.580 108.800 0.153 0.000 2.706 146 G HA2 0.550 4.509 3.960 -0.002 0.000 0.297 146 G HA3 0.550 4.509 3.960 -0.002 0.000 0.297 146 G C -1.598 173.440 174.900 0.230 0.000 1.403 146 G CA -0.513 44.709 45.100 0.203 0.000 0.954 146 G HN 0.640 nan 8.290 nan 0.000 0.500 147 C N 2.501 121.985 119.300 0.307 0.000 2.811 147 C HA 0.815 5.274 4.460 -0.002 0.000 0.352 147 C C -1.726 173.521 174.990 0.428 0.000 1.098 147 C CA -0.810 58.421 59.018 0.355 0.000 1.295 147 C CB 0.969 28.912 27.740 0.338 0.000 1.758 147 C HN 0.816 nan 8.230 nan 0.000 0.488 148 W N 6.007 127.425 121.300 0.196 0.000 2.532 148 W HA 0.538 5.197 4.660 -0.001 0.000 0.321 148 W C -1.476 175.126 176.519 0.139 0.000 1.037 148 W CA -0.047 57.390 57.345 0.152 0.000 1.220 148 W CB 1.579 31.170 29.460 0.218 0.000 1.361 148 W HN 0.665 nan 8.180 nan 0.000 0.468 149 D N 3.845 124.338 120.400 0.155 0.000 2.425 149 D HA 0.248 4.887 4.640 -0.002 0.000 0.240 149 D C -0.772 175.549 176.300 0.035 0.000 1.080 149 D CA -0.119 53.990 54.000 0.182 0.000 0.836 149 D CB 2.094 43.013 40.800 0.197 0.000 1.125 149 D HN 0.018 nan 8.370 nan 0.000 0.525 150 S N 1.677 117.501 115.700 0.206 0.000 2.462 150 S HA 0.593 5.062 4.470 -0.002 0.000 0.294 150 S C 0.171 174.753 174.600 -0.030 0.000 1.144 150 S CA -0.577 57.691 58.200 0.114 0.000 1.088 150 S CB 0.764 64.209 63.200 0.408 0.000 1.009 150 S HN 0.287 nan 8.310 nan 0.000 0.484 151 I N 4.507 124.949 120.570 -0.213 0.000 2.493 151 I HA 0.272 4.441 4.170 -0.002 0.000 0.279 151 I C -0.804 175.183 176.117 -0.216 0.000 1.045 151 I CA -0.453 60.785 61.300 -0.104 0.000 1.106 151 I CB 0.928 38.920 38.000 -0.012 0.000 1.216 151 I HN 0.517 nan 8.210 nan 0.000 0.459 152 H N 5.534 124.636 119.070 0.054 0.000 2.511 152 H HA 0.496 5.051 4.556 -0.001 0.000 0.328 152 H C -0.740 174.601 175.328 0.020 0.000 1.044 152 H CA -0.609 55.446 56.048 0.011 0.000 1.212 152 H CB 2.680 32.400 29.762 -0.069 0.000 1.428 152 H HN 0.168 nan 8.280 nan 0.000 0.483 153 V N 4.636 124.628 119.914 0.130 0.000 2.378 153 V HA 0.179 4.298 4.120 -0.002 0.000 0.288 153 V C -0.055 176.029 176.094 -0.016 0.000 1.016 153 V CA -0.707 61.632 62.300 0.065 0.000 0.840 153 V CB 2.093 33.976 31.823 0.099 0.000 0.994 153 V HN 0.453 nan 8.190 nan 0.000 0.431 154 V N 5.244 125.089 119.914 -0.116 0.000 2.555 154 V HA 0.641 4.760 4.120 -0.002 0.000 0.302 154 V C -0.488 175.433 176.094 -0.288 0.000 1.038 154 V CA -0.244 61.965 62.300 -0.152 0.000 0.887 154 V CB 2.172 33.921 31.823 -0.122 0.000 0.991 154 V HN 1.001 nan 8.190 nan 0.000 0.434 155 E N 4.712 124.759 120.200 -0.255 0.000 2.176 155 E HA 0.577 4.926 4.350 -0.002 0.000 0.267 155 E C -1.397 174.957 176.600 -0.411 0.000 0.893 155 E CA -0.638 55.562 56.400 -0.334 0.000 0.761 155 E CB 2.384 31.974 29.700 -0.184 0.000 1.133 155 E HN 0.528 nan 8.360 nan 0.000 0.409 156 V N 3.551 123.072 119.914 -0.655 0.000 2.357 156 V HA 0.178 4.297 4.120 -0.002 0.000 0.284 156 V C -0.313 175.463 176.094 -0.530 0.000 1.018 156 V CA -0.774 61.055 62.300 -0.784 0.000 0.841 156 V CB 1.228 32.262 31.823 -1.316 0.000 0.991 156 V HN 0.664 nan 8.190 nan 0.000 0.437 157 Q N 3.715 123.305 119.800 -0.351 0.000 2.390 157 Q HA 0.362 4.701 4.340 -0.002 0.000 0.249 157 Q C -0.405 175.522 176.000 -0.121 0.000 0.996 157 Q CA -0.222 55.493 55.803 -0.147 0.000 0.899 157 Q CB 1.669 30.394 28.738 -0.021 0.000 1.216 157 Q HN 0.690 nan 8.270 nan 0.000 0.465 158 E N 2.587 122.761 120.200 -0.044 0.000 2.313 158 E HA 0.158 4.507 4.350 -0.002 0.000 0.276 158 E C -0.506 176.121 176.600 0.046 0.000 1.031 158 E CA -0.484 55.936 56.400 0.034 0.000 0.857 158 E CB 0.894 30.663 29.700 0.115 0.000 1.040 158 E HN 0.092 nan 8.360 nan 0.000 0.408 159 K N 1.786 122.211 120.400 0.041 0.000 2.201 159 K HA 0.102 4.421 4.320 -0.002 0.000 0.278 159 K C 1.018 177.645 176.600 0.045 0.000 1.027 159 K CA -0.150 56.157 56.287 0.033 0.000 0.909 159 K CB 1.556 34.068 32.500 0.021 0.000 1.062 159 K HN 0.616 nan 8.250 nan 0.000 0.465 160 S N 1.784 117.511 115.700 0.045 0.000 2.377 160 S HA -0.174 4.295 4.470 -0.002 0.000 0.224 160 S C 0.957 175.577 174.600 0.034 0.000 1.042 160 S CA 1.236 59.464 58.200 0.047 0.000 1.086 160 S CB -0.377 62.848 63.200 0.042 0.000 0.995 160 S HN 0.645 nan 8.310 nan 0.000 0.428 161 S N -0.179 115.536 115.700 0.025 0.000 2.449 161 S HA 0.753 5.222 4.470 -0.002 0.000 0.310 161 S C 0.582 175.193 174.600 0.019 0.000 1.096 161 S CA -0.120 58.092 58.200 0.020 0.000 1.095 161 S CB 1.349 64.557 63.200 0.014 0.000 1.007 161 S HN 1.369 nan 8.310 nan 0.000 0.474 162 G N 2.186 110.997 108.800 0.019 0.000 3.180 162 G HA2 -0.134 3.826 3.960 -0.002 0.000 0.197 162 G HA3 -0.134 3.826 3.960 -0.002 0.000 0.197 162 G C 0.112 175.025 174.900 0.021 0.000 1.149 162 G CA -0.377 44.734 45.100 0.019 0.000 0.847 162 G HN 0.883 nan 8.290 nan 0.000 0.469 163 R N 0.824 121.338 120.500 0.024 0.000 3.152 163 R HA -0.101 4.238 4.340 -0.002 0.000 0.252 163 R C -0.317 176.000 176.300 0.029 0.000 0.930 163 R CA 1.312 57.423 56.100 0.019 0.000 0.642 163 R CB -2.210 28.092 30.300 0.003 0.000 1.205 163 R HN 1.128 nan 8.270 nan 0.000 0.452 164 T N -1.479 113.101 114.554 0.045 0.000 3.041 164 T HA 0.743 5.092 4.350 -0.002 0.000 0.321 164 T C -1.299 173.437 174.700 0.059 0.000 1.184 164 T CA 0.077 62.217 62.100 0.066 0.000 1.050 164 T CB 1.863 70.763 68.868 0.053 0.000 1.159 164 T HN 0.491 nan 8.240 nan 0.000 0.469 165 A N 2.888 125.746 122.820 0.064 0.000 2.479 165 A HA 0.775 5.094 4.320 -0.002 0.000 0.296 165 A C -1.412 176.089 177.584 -0.138 0.000 1.121 165 A CA -0.727 51.260 52.037 -0.084 0.000 0.743 165 A CB 1.375 20.244 19.000 -0.218 0.000 1.323 165 A HN 1.037 nan 8.150 nan 0.000 0.415 166 H N -0.044 118.837 119.070 -0.315 0.000 2.519 166 H HA 0.628 5.184 4.556 -0.001 0.000 0.316 166 H C -1.853 173.241 175.328 -0.390 0.000 1.065 166 H CA -0.140 55.776 56.048 -0.219 0.000 1.264 166 H CB 0.331 30.013 29.762 -0.133 0.000 1.413 166 H HN 0.470 nan 8.280 nan 0.000 0.465 167 Y N 3.538 123.532 120.300 -0.510 0.000 2.352 167 Y HA 0.292 4.841 4.550 -0.002 0.000 0.339 167 Y C 0.105 175.699 175.900 -0.511 0.000 0.992 167 Y CA -0.830 57.025 58.100 -0.409 0.000 1.100 167 Y CB 1.528 39.851 38.460 -0.229 0.000 1.192 167 Y HN 0.510 nan 8.280 nan 0.000 0.458 168 K N 4.082 124.352 120.400 -0.217 0.000 2.483 168 K HA 0.558 4.877 4.320 -0.002 0.000 0.256 168 K C -2.094 174.465 176.600 -0.067 0.000 0.961 168 K CA -0.796 55.406 56.287 -0.142 0.000 0.873 168 K CB 0.966 33.413 32.500 -0.088 0.000 1.107 168 K HN 0.649 nan 8.250 nan 0.000 0.432 169 L N 3.599 124.803 121.223 -0.032 0.000 2.325 169 L HA 0.492 4.831 4.340 -0.002 0.000 0.281 169 L C -1.255 175.632 176.870 0.028 0.000 1.004 169 L CA 0.169 55.008 54.840 -0.002 0.000 0.823 169 L CB 2.036 44.095 42.059 0.001 0.000 1.236 169 L HN 0.579 nan 8.230 nan 0.000 0.415 170 T N 3.284 117.864 114.554 0.044 0.000 2.791 170 T HA 0.587 4.936 4.350 -0.002 0.000 0.288 170 T C -0.532 174.208 174.700 0.067 0.000 0.999 170 T CA -0.468 61.662 62.100 0.050 0.000 0.952 170 T CB 1.012 69.908 68.868 0.046 0.000 0.938 170 T HN 0.613 nan 8.240 nan 0.000 0.444 171 S N 2.264 118.000 115.700 0.059 0.000 2.503 171 S HA 0.760 5.230 4.470 -0.002 0.000 0.301 171 S C -0.242 174.314 174.600 -0.073 0.000 1.087 171 S CA -0.789 57.414 58.200 0.005 0.000 1.042 171 S CB 1.768 65.060 63.200 0.154 0.000 1.043 171 S HN 0.633 nan 8.310 nan 0.000 0.489 172 T N 2.040 116.495 114.554 -0.166 0.000 2.881 172 T HA 0.506 4.855 4.350 -0.002 0.000 0.290 172 T C -0.951 173.605 174.700 -0.239 0.000 1.000 172 T CA -0.430 61.576 62.100 -0.155 0.000 0.978 172 T CB 1.334 70.143 68.868 -0.099 0.000 0.997 172 T HN 0.345 nan 8.240 nan 0.000 0.443 173 V N 4.966 124.707 119.914 -0.288 0.000 2.409 173 V HA 0.483 4.602 4.120 -0.002 0.000 0.291 173 V C -0.222 175.560 176.094 -0.519 0.000 1.020 173 V CA -0.713 61.299 62.300 -0.480 0.000 0.848 173 V CB 1.496 32.906 31.823 -0.689 0.000 0.990 173 V HN 0.848 nan 8.190 nan 0.000 0.430 174 M N 6.289 125.582 119.600 -0.511 0.000 2.129 174 M HA 0.511 4.990 4.480 -0.002 0.000 0.348 174 M C -1.074 174.733 176.300 -0.823 0.000 1.116 174 M CA -0.608 54.331 55.300 -0.602 0.000 1.022 174 M CB 1.587 34.032 32.600 -0.259 0.000 1.599 174 M HN 0.435 nan 8.290 nan 0.000 0.449 175 L N 4.773 125.426 121.223 -0.949 0.000 2.325 175 L HA 0.623 4.962 4.340 -0.002 0.000 0.281 175 L C -2.109 174.373 176.870 -0.647 0.000 1.004 175 L CA -0.058 54.339 54.840 -0.738 0.000 0.823 175 L CB 0.951 42.483 42.059 -0.879 0.000 1.236 175 L HN 0.624 nan 8.230 nan 0.000 0.415 176 W N 6.397 127.721 121.300 0.040 0.000 2.532 176 W HA 0.736 5.394 4.660 -0.002 0.000 0.321 176 W C -1.155 175.436 176.519 0.119 0.000 1.037 176 W CA -0.585 56.818 57.345 0.097 0.000 1.220 176 W CB 1.331 30.831 29.460 0.067 0.000 1.361 176 W HN 0.264 nan 8.180 nan 0.000 0.468 177 L N 3.373 124.809 121.223 0.356 0.000 2.410 177 L HA 0.572 4.911 4.340 -0.002 0.000 0.270 177 L C -0.449 176.559 176.870 0.230 0.000 0.983 177 L CA -0.922 54.083 54.840 0.274 0.000 0.822 177 L CB 1.942 44.177 42.059 0.294 0.000 1.285 177 L HN 0.451 nan 8.230 nan 0.000 0.409 178 Q N 1.143 121.049 119.800 0.177 0.000 2.377 178 Q HA 0.693 5.032 4.340 -0.002 0.000 0.279 178 Q C -1.197 174.863 176.000 0.100 0.000 1.049 178 Q CA -0.729 55.153 55.803 0.131 0.000 0.825 178 Q CB 3.348 32.152 28.738 0.111 0.000 1.401 178 Q HN 0.502 nan 8.270 nan 0.000 0.404 179 T N 0.866 115.468 114.554 0.081 0.000 3.041 179 T HA 0.411 4.761 4.350 -0.002 0.000 0.321 179 T C -1.631 173.098 174.700 0.049 0.000 1.184 179 T CA -0.630 61.508 62.100 0.063 0.000 1.050 179 T CB 0.762 69.668 68.868 0.064 0.000 1.159 179 T HN 0.538 nan 8.240 nan 0.000 0.469 180 N N 4.184 122.907 118.700 0.039 0.000 2.918 180 N HA 0.294 5.033 4.740 -0.002 0.000 0.270 180 N C -0.975 174.551 175.510 0.026 0.000 1.536 180 N CA -0.374 52.694 53.050 0.030 0.000 0.877 180 N CB 1.118 39.620 38.487 0.025 0.000 1.190 180 N HN 0.480 nan 8.380 nan 0.000 0.492 181 K N 0.032 120.449 120.400 0.027 0.000 2.207 181 K HA 0.345 4.664 4.320 -0.002 0.000 0.255 181 K C 1.007 177.619 176.600 0.021 0.000 0.941 181 K CA -0.596 55.705 56.287 0.023 0.000 0.825 181 K CB 1.922 34.437 32.500 0.025 0.000 1.119 181 K HN 0.028 nan 8.250 nan 0.000 0.430 182 T N 1.401 115.965 114.554 0.017 0.000 2.564 182 T HA -0.256 4.093 4.350 -0.002 0.000 0.264 182 T C 1.813 176.522 174.700 0.016 0.000 1.100 182 T CA 2.270 64.379 62.100 0.015 0.000 1.171 182 T CB -0.471 68.404 68.868 0.013 0.000 0.863 182 T HN 0.935 nan 8.240 nan 0.000 0.430 183 G N 0.548 109.357 108.800 0.016 0.000 2.479 183 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.220 183 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.220 183 G C 1.650 176.561 174.900 0.019 0.000 1.115 183 G CA 1.413 46.523 45.100 0.017 0.000 0.757 183 G HN 0.681 nan 8.290 nan 0.000 0.560 184 S N -1.278 114.435 115.700 0.022 0.000 2.540 184 S HA 0.464 4.933 4.470 -0.002 0.000 0.222 184 S C 1.596 176.211 174.600 0.025 0.000 1.008 184 S CA 0.836 59.051 58.200 0.026 0.000 0.939 184 S CB 0.486 63.706 63.200 0.033 0.000 0.865 184 S HN 1.416 nan 8.310 nan 0.000 0.499 185 G N 2.015 110.828 108.800 0.022 0.000 2.561 185 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.289 185 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.289 185 G C 0.100 175.015 174.900 0.025 0.000 1.169 185 G CA 0.651 45.764 45.100 0.021 0.000 0.980 185 G HN 1.543 nan 8.290 nan 0.000 0.550 186 T N -1.953 112.616 114.554 0.025 0.000 2.770 186 T HA 0.657 5.007 4.350 -0.002 0.000 0.283 186 T C -0.142 174.580 174.700 0.037 0.000 0.988 186 T CA 0.396 62.514 62.100 0.031 0.000 0.957 186 T CB 1.524 70.408 68.868 0.026 0.000 0.930 186 T HN 1.165 nan 8.240 nan 0.000 0.443 187 M N 4.459 124.088 119.600 0.048 0.000 2.190 187 M HA 0.461 4.941 4.480 -0.002 0.000 0.312 187 M C -1.536 174.810 176.300 0.077 0.000 0.990 187 M CA -0.584 54.751 55.300 0.058 0.000 0.927 187 M CB 1.308 33.945 32.600 0.062 0.000 1.571 187 M HN 0.689 nan 8.290 nan 0.000 0.427 188 N N 5.419 124.166 118.700 0.078 0.000 2.448 188 N HA 0.405 5.144 4.740 -0.002 0.000 0.279 188 N C -2.305 173.270 175.510 0.108 0.000 1.025 188 N CA -0.397 52.718 53.050 0.107 0.000 0.898 188 N CB 1.858 40.404 38.487 0.098 0.000 1.303 188 N HN 0.764 nan 8.380 nan 0.000 0.495 189 L N 3.652 124.963 121.223 0.147 0.000 2.324 189 L HA 0.786 5.126 4.340 -0.002 0.000 0.274 189 L C -0.116 176.868 176.870 0.191 0.000 1.012 189 L CA -0.194 54.712 54.840 0.109 0.000 0.859 189 L CB 0.919 43.066 42.059 0.148 0.000 1.224 189 L HN 0.624 nan 8.230 nan 0.000 0.429 190 G N 1.630 110.490 108.800 0.099 0.000 2.687 190 G HA2 0.807 4.766 3.960 -0.002 0.000 0.291 190 G HA3 0.807 4.766 3.960 -0.002 0.000 0.291 190 G C -0.570 174.228 174.900 -0.170 0.000 1.420 190 G CA -0.133 45.036 45.100 0.115 0.000 0.796 190 G HN 1.123 nan 8.290 nan 0.000 0.485 191 G N -1.109 107.321 108.800 -0.616 0.000 2.236 191 G HA2 0.597 4.556 3.960 -0.002 0.000 0.231 191 G HA3 0.597 4.556 3.960 -0.002 0.000 0.231 191 G C -0.236 174.310 174.900 -0.590 0.000 1.334 191 G CA 0.691 45.482 45.100 -0.516 0.000 1.137 191 G HN 2.502 nan 8.290 nan 0.000 0.482 192 S N -1.486 114.031 115.700 -0.305 0.000 2.615 192 S HA 0.771 5.240 4.470 -0.002 0.000 0.268 192 S C -1.427 173.076 174.600 -0.162 0.000 1.146 192 S CA -0.744 57.293 58.200 -0.271 0.000 0.818 192 S CB 1.650 64.691 63.200 -0.265 0.000 1.111 192 S HN 1.314 nan 8.310 nan 0.000 0.465 193 L N 0.911 122.036 121.223 -0.163 0.000 2.381 193 L HA 0.746 5.085 4.340 -0.002 0.000 0.268 193 L C -0.736 176.071 176.870 -0.105 0.000 0.997 193 L CA -0.570 54.204 54.840 -0.111 0.000 0.818 193 L CB 2.629 44.632 42.059 -0.093 0.000 1.310 193 L HN 0.858 nan 8.230 nan 0.000 0.416 194 T N 1.893 116.407 114.554 -0.067 0.000 2.863 194 T HA 0.612 4.961 4.350 -0.002 0.000 0.285 194 T C -0.789 173.897 174.700 -0.023 0.000 1.009 194 T CA -0.626 61.446 62.100 -0.047 0.000 0.989 194 T CB 2.402 71.250 68.868 -0.032 0.000 1.004 194 T HN 0.502 nan 8.240 nan 0.000 0.455 195 R N 1.492 121.988 120.500 -0.007 0.000 2.771 195 R HA 0.577 4.917 4.340 -0.002 0.000 0.274 195 R C -1.559 174.755 176.300 0.023 0.000 0.987 195 R CA -0.700 55.406 56.100 0.010 0.000 0.908 195 R CB 1.966 32.277 30.300 0.018 0.000 1.213 195 R HN 0.666 nan 8.270 nan 0.000 0.468 196 Q N 3.348 123.162 119.800 0.023 0.000 2.413 196 Q HA 0.570 4.909 4.340 -0.002 0.000 0.276 196 Q C -1.693 174.322 176.000 0.024 0.000 1.099 196 Q CA -0.823 54.996 55.803 0.026 0.000 0.814 196 Q CB 2.283 31.036 28.738 0.024 0.000 1.379 196 Q HN 0.662 nan 8.270 nan 0.000 0.436 197 M N 1.801 121.413 119.600 0.020 0.000 2.465 197 M HA 0.453 4.933 4.480 -0.002 0.000 0.284 197 M C -2.104 174.195 176.300 -0.002 0.000 1.212 197 M CA -0.183 55.125 55.300 0.014 0.000 0.910 197 M CB 2.518 35.125 32.600 0.012 0.000 1.725 197 M HN 0.694 nan 8.290 nan 0.000 0.477 198 E N 2.913 123.114 120.200 0.002 0.000 2.314 198 E HA 0.584 4.933 4.350 -0.002 0.000 0.272 198 E C -1.756 174.842 176.600 -0.004 0.000 0.884 198 E CA -0.967 55.412 56.400 -0.034 0.000 0.753 198 E CB 3.068 32.801 29.700 0.054 0.000 1.213 198 E HN 0.497 nan 8.360 nan 0.000 0.432 199 K N 2.129 122.492 120.400 -0.061 0.000 2.557 199 K HA 0.220 4.539 4.320 -0.002 0.000 0.261 199 K C -1.769 174.899 176.600 0.113 0.000 0.932 199 K CA -0.658 55.658 56.287 0.048 0.000 0.829 199 K CB 1.659 34.181 32.500 0.036 0.000 1.358 199 K HN 0.381 nan 8.250 nan 0.000 0.430 200 D N 2.548 123.056 120.400 0.180 0.000 2.210 200 D HA 0.244 4.883 4.640 -0.002 0.000 0.249 200 D C -0.871 175.534 176.300 0.175 0.000 1.078 200 D CA 0.156 54.280 54.000 0.208 0.000 0.875 200 D CB 1.904 42.804 40.800 0.168 0.000 1.175 200 D HN 0.478 nan 8.370 nan 0.000 0.440 201 E N 0.261 120.596 120.200 0.225 0.000 2.390 201 E HA 0.270 4.619 4.350 -0.002 0.000 0.277 201 E C -1.161 175.547 176.600 0.180 0.000 0.939 201 E CA -0.639 55.880 56.400 0.199 0.000 0.769 201 E CB 1.595 31.432 29.700 0.228 0.000 1.251 201 E HN 0.110 nan 8.360 nan 0.000 0.450 202 T N 1.597 116.216 114.554 0.108 0.000 2.884 202 T HA 0.289 4.639 4.350 -0.002 0.000 0.298 202 T C -0.580 174.166 174.700 0.077 0.000 0.998 202 T CA -0.297 61.849 62.100 0.076 0.000 1.124 202 T CB 0.619 69.512 68.868 0.042 0.000 0.931 202 T HN 0.176 nan 8.240 nan 0.000 0.531 203 V N 4.165 124.109 119.914 0.050 0.000 2.409 203 V HA 0.672 4.791 4.120 -0.002 0.000 0.291 203 V C 0.129 176.205 176.094 -0.030 0.000 1.020 203 V CA -0.640 61.658 62.300 -0.002 0.000 0.848 203 V CB 1.248 33.026 31.823 -0.076 0.000 0.990 203 V HN 1.107 nan 8.190 nan 0.000 0.430 204 S N 1.809 117.489 115.700 -0.033 0.000 2.720 204 S HA 0.477 4.946 4.470 -0.002 0.000 0.287 204 S C 0.193 174.774 174.600 -0.031 0.000 1.168 204 S CA -0.743 57.441 58.200 -0.027 0.000 0.832 204 S CB 1.858 65.050 63.200 -0.012 0.000 1.166 204 S HN 0.441 nan 8.310 nan 0.000 0.493 205 D N 1.647 122.033 120.400 -0.022 0.000 2.178 205 D HA -0.052 4.587 4.640 -0.002 0.000 0.201 205 D C 2.027 178.317 176.300 -0.017 0.000 0.980 205 D CA 1.959 55.948 54.000 -0.019 0.000 0.842 205 D CB -0.393 40.399 40.800 -0.013 0.000 0.948 205 D HN 0.633 nan 8.370 nan 0.000 0.472 206 S N -1.306 114.385 115.700 -0.015 0.000 2.501 206 S HA 0.059 4.528 4.470 -0.002 0.000 0.220 206 S C 1.203 175.793 174.600 -0.016 0.000 0.997 206 S CA -0.081 58.111 58.200 -0.014 0.000 0.919 206 S CB 0.404 63.597 63.200 -0.011 0.000 0.778 206 S HN -0.000 nan 8.310 nan 0.000 0.523 207 S N 3.360 119.049 115.700 -0.018 0.000 2.235 207 S HA 0.432 4.901 4.470 -0.002 0.000 0.152 207 S C -2.732 171.855 174.600 -0.021 0.000 1.649 207 S CA -1.467 56.721 58.200 -0.019 0.000 1.277 207 S CB 0.644 63.834 63.200 -0.016 0.000 1.299 207 S HN 0.313 nan 8.310 nan 0.000 0.388 208 P HA 0.186 nan 4.420 nan 0.000 0.277 208 P C 0.759 178.085 177.300 0.044 0.000 1.276 208 P CA -0.207 62.875 63.100 -0.031 0.000 0.788 208 P CB 0.509 32.203 31.700 -0.010 0.000 1.114 209 H N -0.263 118.896 119.070 0.149 0.000 2.319 209 H HA -0.113 4.441 4.556 -0.002 0.000 0.297 209 H C 1.980 177.395 175.328 0.145 0.000 1.097 209 H CA 1.679 57.875 56.048 0.247 0.000 1.285 209 H CB -0.755 29.235 29.762 0.380 0.000 1.368 209 H HN 0.321 nan 8.280 nan 0.000 0.495 210 I N 0.303 121.011 120.570 0.229 0.000 2.226 210 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 210 I C 2.805 178.924 176.117 0.004 0.000 1.100 210 I CA 0.957 62.331 61.300 0.122 0.000 1.374 210 I CB -0.369 37.673 38.000 0.070 0.000 1.057 210 I HN 0.162 nan 8.210 nan 0.000 0.413 211 A N 1.190 124.000 122.820 -0.016 0.000 1.902 211 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 211 A C 2.071 179.594 177.584 -0.101 0.000 1.181 211 A CA 1.929 53.926 52.037 -0.065 0.000 0.623 211 A CB -0.643 18.329 19.000 -0.046 0.000 0.818 211 A HN 0.406 nan 8.150 nan 0.000 0.443 212 N N 0.200 118.825 118.700 -0.126 0.000 2.120 212 N HA -0.087 4.652 4.740 -0.002 0.000 0.188 212 N C 1.637 176.922 175.510 -0.374 0.000 1.024 212 N CA 1.575 54.439 53.050 -0.311 0.000 0.852 212 N CB -0.486 37.670 38.487 -0.551 0.000 1.003 212 N HN 0.574 nan 8.380 nan 0.000 0.424 213 I N 0.596 121.018 120.570 -0.248 0.000 2.252 213 I HA -0.144 4.025 4.170 -0.002 0.000 0.245 213 I C 2.437 178.531 176.117 -0.038 0.000 1.102 213 I CA 1.200 62.423 61.300 -0.127 0.000 1.385 213 I CB -0.666 37.374 38.000 0.067 0.000 1.064 213 I HN 0.134 nan 8.210 nan 0.000 0.414 214 G N 0.627 109.406 108.800 -0.037 0.000 2.446 214 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 214 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 214 G C 1.831 176.650 174.900 -0.136 0.000 1.168 214 G CA 0.556 45.569 45.100 -0.146 0.000 0.771 214 G HN 0.265 nan 8.290 nan 0.000 0.551 215 R N -0.403 120.029 120.500 -0.113 0.000 2.081 215 R HA 0.063 4.402 4.340 -0.002 0.000 0.235 215 R C 2.681 178.930 176.300 -0.084 0.000 1.131 215 R CA 0.940 56.993 56.100 -0.077 0.000 0.960 215 R CB -0.377 29.875 30.300 -0.079 0.000 0.856 215 R HN 0.351 nan 8.270 nan 0.000 0.436 216 L N -0.185 120.962 121.223 -0.127 0.000 2.027 216 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 216 L C 2.392 179.192 176.870 -0.116 0.000 1.074 216 L CA 0.951 55.722 54.840 -0.114 0.000 0.745 216 L CB -0.447 41.523 42.059 -0.147 0.000 0.898 216 L HN 0.037 nan 8.230 nan 0.000 0.433 217 V N 0.094 119.898 119.914 -0.184 0.000 2.287 217 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 217 V C 2.519 178.484 176.094 -0.214 0.000 1.053 217 V CA 2.167 64.258 62.300 -0.348 0.000 1.027 217 V CB -0.470 31.062 31.823 -0.486 0.000 0.646 217 V HN 0.524 nan 8.190 nan 0.000 0.447 218 E N -0.087 120.027 120.200 -0.144 0.000 2.038 218 E HA -0.291 4.058 4.350 -0.002 0.000 0.195 218 E C 1.906 178.510 176.600 0.006 0.000 1.000 218 E CA 1.816 58.223 56.400 0.012 0.000 0.803 218 E CB -0.129 29.659 29.700 0.146 0.000 0.750 218 E HN 0.605 nan 8.360 nan 0.000 0.448 219 D N 0.131 120.535 120.400 0.006 0.000 2.117 219 D HA -0.180 4.459 4.640 -0.002 0.000 0.197 219 D C 1.904 178.225 176.300 0.035 0.000 0.987 219 D CA 1.148 55.161 54.000 0.022 0.000 0.829 219 D CB -0.288 40.518 40.800 0.010 0.000 0.961 219 D HN 0.225 nan 8.370 nan 0.000 0.460 220 M N 1.190 120.811 119.600 0.034 0.000 2.067 220 M HA -0.138 4.342 4.480 -0.002 0.000 0.260 220 M C 1.701 178.085 176.300 0.141 0.000 1.069 220 M CA 1.645 56.995 55.300 0.083 0.000 1.117 220 M CB -0.269 32.393 32.600 0.103 0.000 1.334 220 M HN -0.086 nan 8.290 nan 0.000 0.407 221 E N -0.436 119.870 120.200 0.177 0.000 2.153 221 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 221 E C 1.710 178.408 176.600 0.164 0.000 0.988 221 E CA 1.114 57.673 56.400 0.265 0.000 0.811 221 E CB -0.339 29.558 29.700 0.328 0.000 0.746 221 E HN 0.580 nan 8.360 nan 0.000 0.466 222 N N 1.065 119.800 118.700 0.058 0.000 2.188 222 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 222 N C 1.522 177.081 175.510 0.080 0.000 1.018 222 N CA 0.981 54.060 53.050 0.049 0.000 0.858 222 N CB -0.055 38.457 38.487 0.043 0.000 0.989 222 N HN 0.141 nan 8.380 nan 0.000 0.426 223 K N 0.472 120.918 120.400 0.077 0.000 2.062 223 K HA 0.096 4.415 4.320 -0.002 0.000 0.205 223 K C 1.986 178.629 176.600 0.071 0.000 1.051 223 K CA 0.685 57.012 56.287 0.066 0.000 0.941 223 K CB -0.031 32.501 32.500 0.053 0.000 0.719 223 K HN 0.138 nan 8.250 nan 0.000 0.440 224 I N 0.731 121.355 120.570 0.090 0.000 2.394 224 I HA -0.224 3.945 4.170 -0.002 0.000 0.251 224 I C 2.597 178.758 176.117 0.075 0.000 1.136 224 I CA 0.805 62.141 61.300 0.060 0.000 1.425 224 I CB -0.188 37.840 38.000 0.047 0.000 1.079 224 I HN 0.160 nan 8.210 nan 0.000 0.425 225 R N 0.492 121.102 120.500 0.184 0.000 2.096 225 R HA -0.183 4.156 4.340 -0.002 0.000 0.235 225 R C 2.472 178.853 176.300 0.135 0.000 1.127 225 R CA 1.818 58.066 56.100 0.248 0.000 0.968 225 R CB -0.170 30.293 30.300 0.271 0.000 0.861 225 R HN 0.184 nan 8.270 nan 0.000 0.440 226 S N -0.705 115.055 115.700 0.100 0.000 2.368 226 S HA -0.098 4.371 4.470 -0.002 0.000 0.224 226 S C 1.669 176.305 174.600 0.060 0.000 1.029 226 S CA 1.818 60.065 58.200 0.079 0.000 0.988 226 S CB -0.206 63.032 63.200 0.064 0.000 0.838 226 S HN 0.507 nan 8.310 nan 0.000 0.462 227 T N 2.841 117.419 114.554 0.040 0.000 2.788 227 T HA 0.028 4.377 4.350 -0.002 0.000 0.268 227 T C 1.753 176.457 174.700 0.006 0.000 1.044 227 T CA 1.265 63.377 62.100 0.020 0.000 1.139 227 T CB -0.382 68.490 68.868 0.006 0.000 0.867 227 T HN 0.290 nan 8.240 nan 0.000 0.454 228 L N 1.470 122.677 121.223 -0.026 0.000 2.017 228 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 228 L C 2.823 179.625 176.870 -0.112 0.000 1.073 228 L CA 1.299 56.073 54.840 -0.109 0.000 0.745 228 L CB -0.653 41.241 42.059 -0.275 0.000 0.894 228 L HN 0.388 nan 8.230 nan 0.000 0.432 229 N N 0.222 118.931 118.700 0.014 0.000 2.069 229 N HA -0.238 4.501 4.740 -0.002 0.000 0.191 229 N C 1.676 177.268 175.510 0.137 0.000 1.031 229 N CA 1.689 54.846 53.050 0.178 0.000 0.852 229 N CB 0.071 38.704 38.487 0.244 0.000 1.018 229 N HN 0.444 nan 8.380 nan 0.000 0.423 230 E N 0.153 120.402 120.200 0.082 0.000 2.031 230 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 230 E C 2.195 178.813 176.600 0.030 0.000 0.994 230 E CA 0.935 57.374 56.400 0.065 0.000 0.800 230 E CB 0.039 29.766 29.700 0.045 0.000 0.752 230 E HN 0.365 nan 8.360 nan 0.000 0.447 231 I N 0.321 120.894 120.570 0.005 0.000 2.142 231 I HA -0.246 3.924 4.170 -0.002 0.000 0.240 231 I C 2.272 178.335 176.117 -0.090 0.000 1.078 231 I CA 1.548 62.828 61.300 -0.033 0.000 1.343 231 I CB -1.247 36.733 38.000 -0.032 0.000 1.046 231 I HN 0.131 nan 8.210 nan 0.000 0.405 232 Y N 0.659 120.737 120.300 -0.371 0.000 2.089 232 Y HA -0.190 4.359 4.550 -0.001 0.000 0.282 232 Y C 2.485 178.122 175.900 -0.439 0.000 1.139 232 Y CA 1.875 59.640 58.100 -0.559 0.000 1.123 232 Y CB -0.957 36.857 38.460 -1.076 0.000 0.980 232 Y HN 0.038 nan 8.280 nan 0.000 0.493 233 F N -1.872 118.184 119.950 0.178 0.000 2.754 233 F HA 0.219 4.744 4.527 -0.002 0.000 0.297 233 F C 2.043 177.880 175.800 0.061 0.000 1.122 233 F CA 0.322 58.382 58.000 0.101 0.000 1.400 233 F CB -0.271 38.781 39.000 0.087 0.000 1.117 233 F HN 0.007 nan 8.300 nan 0.000 0.587 234 G N 0.117 109.007 108.800 0.150 0.000 2.765 234 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.218 234 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.218 234 G C 1.339 176.265 174.900 0.043 0.000 1.271 234 G CA 0.042 45.200 45.100 0.096 0.000 0.865 234 G HN -0.040 nan 8.290 nan 0.000 0.604 235 K N 0.726 121.131 120.400 0.007 0.000 2.002 235 K HA -0.099 4.220 4.320 -0.002 0.000 0.209 235 K C 2.754 179.332 176.600 -0.036 0.000 1.048 235 K CA 2.323 58.598 56.287 -0.019 0.000 0.930 235 K CB -0.925 31.552 32.500 -0.039 0.000 0.714 235 K HN 0.408 nan 8.250 nan 0.000 0.438 236 T N -1.524 112.990 114.554 -0.068 0.000 2.915 236 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 236 T C 1.923 176.608 174.700 -0.024 0.000 1.071 236 T CA 1.376 63.431 62.100 -0.076 0.000 1.132 236 T CB -0.162 68.620 68.868 -0.143 0.000 0.878 236 T HN 0.277 nan 8.240 nan 0.000 0.479 237 K N 0.819 121.227 120.400 0.012 0.000 2.057 237 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 237 K C 1.780 178.394 176.600 0.023 0.000 1.050 237 K CA 1.624 57.934 56.287 0.039 0.000 0.935 237 K CB -0.192 32.355 32.500 0.079 0.000 0.715 237 K HN 0.233 nan 8.250 nan 0.000 0.439 238 D N 0.840 121.250 120.400 0.017 0.000 2.144 238 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 238 D C 1.846 178.144 176.300 -0.002 0.000 0.984 238 D CA 1.023 55.029 54.000 0.009 0.000 0.834 238 D CB -0.069 40.735 40.800 0.007 0.000 0.955 238 D HN 0.300 nan 8.370 nan 0.000 0.465 239 I N 0.156 120.719 120.570 -0.011 0.000 2.315 239 I HA -0.198 3.971 4.170 -0.002 0.000 0.248 239 I C 2.347 178.457 176.117 -0.012 0.000 1.117 239 I CA 0.457 61.746 61.300 -0.018 0.000 1.404 239 I CB -0.092 37.889 38.000 -0.031 0.000 1.071 239 I HN -0.115 nan 8.210 nan 0.000 0.419 240 V N 1.331 121.241 119.914 -0.006 0.000 2.343 240 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 240 V C 1.975 178.072 176.094 0.005 0.000 1.051 240 V CA 1.841 64.141 62.300 0.000 0.000 1.036 240 V CB -0.739 31.090 31.823 0.009 0.000 0.654 240 V HN 0.481 nan 8.190 nan 0.000 0.451 241 N N 0.597 119.302 118.700 0.008 0.000 2.512 241 N HA -0.050 4.689 4.740 -0.002 0.000 0.183 241 N C 1.676 177.189 175.510 0.004 0.000 1.073 241 N CA 1.192 54.248 53.050 0.009 0.000 0.911 241 N CB -0.052 38.443 38.487 0.014 0.000 0.964 241 N HN 0.552 nan 8.380 nan 0.000 0.447 242 G N -0.205 108.594 108.800 -0.001 0.000 2.838 242 G HA2 0.064 4.023 3.960 -0.002 0.000 0.210 242 G HA3 0.064 4.023 3.960 -0.002 0.000 0.210 242 G C 1.506 176.402 174.900 -0.007 0.000 1.153 242 G CA -0.115 44.981 45.100 -0.006 0.000 0.778 242 G HN 0.180 nan 8.290 nan 0.000 0.539 243 L N -1.218 120.002 121.223 -0.004 0.000 2.249 243 L HA 0.356 4.696 4.340 -0.002 0.000 0.207 243 L C 1.394 178.264 176.870 0.001 0.000 1.090 243 L CA 0.368 55.206 54.840 -0.004 0.000 0.802 243 L CB 0.157 42.214 42.059 -0.004 0.000 0.947 243 L HN 0.084 nan 8.230 nan 0.000 0.453 244 R N -1.186 119.317 120.500 0.004 0.000 2.734 244 R HA 0.438 4.778 4.340 -0.002 0.000 0.271 244 R C -1.524 174.782 176.300 0.009 0.000 1.021 244 R CA -0.373 55.731 56.100 0.007 0.000 0.893 244 R CB 2.223 32.528 30.300 0.008 0.000 1.244 244 R HN -0.165 nan 8.270 nan 0.000 0.464 245 S N 1.942 117.648 115.700 0.011 0.000 2.575 245 S HA 0.373 4.842 4.470 -0.002 0.000 0.278 245 S C 0.801 175.409 174.600 0.013 0.000 1.139 245 S CA -0.793 57.415 58.200 0.013 0.000 0.954 245 S CB 1.341 64.549 63.200 0.014 0.000 1.054 245 S HN 0.636 nan 8.310 nan 0.000 0.483 246 I N 1.841 122.419 120.570 0.013 0.000 2.353 246 I HA -0.019 4.150 4.170 -0.002 0.000 0.248 246 I C 0.345 176.469 176.117 0.012 0.000 1.119 246 I CA 0.816 62.123 61.300 0.012 0.000 1.417 246 I CB -0.029 37.979 38.000 0.013 0.000 1.078 246 I HN 0.569 nan 8.210 nan 0.000 0.421 247 D N 1.930 122.337 120.400 0.013 0.000 2.302 247 D HA 0.294 4.933 4.640 -0.002 0.000 0.248 247 D C 0.066 176.375 176.300 0.014 0.000 1.094 247 D CA -0.041 53.967 54.000 0.013 0.000 0.897 247 D CB 1.350 42.158 40.800 0.013 0.000 1.200 247 D HN 0.057 nan 8.370 nan 0.000 0.429 248 A N 2.757 125.584 122.820 0.013 0.000 2.548 248 A HA 0.081 4.400 4.320 -0.002 0.000 0.247 248 A C 0.590 178.184 177.584 0.017 0.000 1.067 248 A CA 0.040 52.085 52.037 0.014 0.000 0.757 248 A CB -0.325 18.682 19.000 0.012 0.000 0.996 248 A HN 0.539 nan 8.150 nan 0.000 0.504 249 I N 4.530 125.113 120.570 0.020 0.000 2.363 249 I HA 0.123 4.292 4.170 -0.002 0.000 0.292 249 I C -1.839 174.295 176.117 0.028 0.000 1.075 249 I CA -1.549 59.767 61.300 0.027 0.000 1.333 249 I CB 0.712 38.731 38.000 0.031 0.000 1.415 249 I HN 0.452 nan 8.210 nan 0.000 0.502 250 P HA -0.086 nan 4.420 nan 0.000 0.247 250 P C -0.467 176.849 177.300 0.027 0.000 1.147 250 P CA -0.068 63.045 63.100 0.022 0.000 0.964 250 P CB -0.282 31.430 31.700 0.020 0.000 0.944 251 D N 2.431 122.845 120.400 0.022 0.000 2.629 251 D HA -0.149 4.490 4.640 -0.002 0.000 0.228 251 D C -0.073 176.235 176.300 0.013 0.000 1.127 251 D CA 0.467 54.482 54.000 0.025 0.000 0.855 251 D CB 0.582 41.391 40.800 0.015 0.000 1.180 251 D HN 0.181 nan 8.370 nan 0.000 0.484 252 N N 1.594 120.312 118.700 0.030 0.000 2.442 252 N HA 0.012 4.752 4.740 -0.002 0.000 0.274 252 N C 0.192 175.672 175.510 -0.050 0.000 1.002 252 N CA -0.407 52.620 53.050 -0.040 0.000 0.910 252 N CB 1.562 40.017 38.487 -0.052 0.000 1.244 252 N HN 0.245 nan 8.380 nan 0.000 0.492 253 Q N 2.221 121.968 119.800 -0.089 0.000 2.163 253 Q HA 0.001 4.340 4.340 -0.002 0.000 0.198 253 Q C 1.512 177.453 176.000 -0.098 0.000 0.954 253 Q CA 1.068 56.833 55.803 -0.063 0.000 0.851 253 Q CB -0.191 28.514 28.738 -0.054 0.000 0.928 253 Q HN 0.526 nan 8.270 nan 0.000 0.459 254 K N 0.454 120.729 120.400 -0.209 0.000 2.032 254 K HA -0.212 4.107 4.320 -0.002 0.000 0.218 254 K C 1.748 178.247 176.600 -0.168 0.000 1.054 254 K CA 1.719 57.855 56.287 -0.252 0.000 0.941 254 K CB -0.732 31.506 32.500 -0.437 0.000 0.720 254 K HN 0.202 nan 8.250 nan 0.000 0.449 255 Y N 0.935 121.235 120.300 0.001 0.000 2.165 255 Y HA -0.143 4.406 4.550 -0.001 0.000 0.286 255 Y C 2.105 178.005 175.900 0.001 0.000 1.155 255 Y CA 1.232 59.333 58.100 0.001 0.000 1.164 255 Y CB -0.336 38.125 38.460 0.001 0.000 0.978 255 Y HN 0.036 nan 8.280 nan 0.000 0.513 256 K N 0.039 120.515 120.400 0.126 0.000 2.062 256 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 256 K C 2.112 178.737 176.600 0.042 0.000 1.051 256 K CA 0.843 57.174 56.287 0.074 0.000 0.941 256 K CB -0.508 32.023 32.500 0.051 0.000 0.719 256 K HN 0.368 nan 8.250 nan 0.000 0.440 257 Q N 0.993 120.804 119.800 0.020 0.000 2.050 257 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 257 Q C 2.128 178.139 176.000 0.018 0.000 0.980 257 Q CA 1.185 56.992 55.803 0.007 0.000 0.840 257 Q CB -0.192 28.538 28.738 -0.014 0.000 0.898 257 Q HN 0.191 nan 8.270 nan 0.000 0.424 258 L N 1.302 122.543 121.223 0.029 0.000 2.017 258 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 258 L C 2.485 179.382 176.870 0.045 0.000 1.073 258 L CA 2.292 57.157 54.840 0.042 0.000 0.745 258 L CB -0.888 41.215 42.059 0.073 0.000 0.894 258 L HN 0.195 nan 8.230 nan 0.000 0.432 259 Q N -0.143 119.691 119.800 0.057 0.000 2.124 259 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 259 Q C 2.324 178.341 176.000 0.029 0.000 0.977 259 Q CA 1.758 57.587 55.803 0.044 0.000 0.850 259 Q CB -0.179 28.587 28.738 0.048 0.000 0.901 259 Q HN 0.495 nan 8.270 nan 0.000 0.429 260 R N -0.017 120.498 120.500 0.026 0.000 2.083 260 R HA -0.157 4.182 4.340 -0.002 0.000 0.237 260 R C 2.261 178.570 176.300 0.014 0.000 1.137 260 R CA 1.696 57.807 56.100 0.017 0.000 0.951 260 R CB -0.299 30.009 30.300 0.014 0.000 0.851 260 R HN 0.476 nan 8.270 nan 0.000 0.434 261 E N 0.761 120.970 120.200 0.015 0.000 2.038 261 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 261 E C 2.122 178.730 176.600 0.013 0.000 1.000 261 E CA 1.229 57.637 56.400 0.012 0.000 0.803 261 E CB -0.163 29.544 29.700 0.012 0.000 0.750 261 E HN 0.282 nan 8.360 nan 0.000 0.448 262 L N 0.669 121.901 121.223 0.016 0.000 2.141 262 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 262 L C 2.516 179.393 176.870 0.011 0.000 1.094 262 L CA 0.621 55.469 54.840 0.014 0.000 0.763 262 L CB -0.291 41.778 42.059 0.018 0.000 0.908 262 L HN 0.048 nan 8.230 nan 0.000 0.437 263 S N 0.106 115.813 115.700 0.012 0.000 2.345 263 S HA -0.214 4.255 4.470 -0.002 0.000 0.220 263 S C 1.912 176.516 174.600 0.007 0.000 1.031 263 S CA 1.487 59.692 58.200 0.009 0.000 0.996 263 S CB -0.305 62.902 63.200 0.010 0.000 0.882 263 S HN 0.574 nan 8.310 nan 0.000 0.445 264 Q N 1.080 120.884 119.800 0.008 0.000 2.297 264 Q HA -0.084 4.255 4.340 -0.002 0.000 0.208 264 Q C 1.812 177.815 176.000 0.005 0.000 0.981 264 Q CA 1.357 57.163 55.803 0.006 0.000 0.876 264 Q CB -0.653 28.089 28.738 0.006 0.000 0.921 264 Q HN 0.361 nan 8.270 nan 0.000 0.446 265 V N 1.366 121.283 119.914 0.006 0.000 2.343 265 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 265 V C 2.286 178.383 176.094 0.004 0.000 1.051 265 V CA 1.614 63.917 62.300 0.005 0.000 1.036 265 V CB -0.478 31.349 31.823 0.006 0.000 0.654 265 V HN 0.364 nan 8.190 nan 0.000 0.451 266 L N 0.253 121.479 121.223 0.004 0.000 2.131 266 L HA -0.111 4.228 4.340 -0.002 0.000 0.206 266 L C 2.836 179.708 176.870 0.003 0.000 1.087 266 L CA 1.841 56.682 54.840 0.003 0.000 0.767 266 L CB -0.920 41.141 42.059 0.003 0.000 0.917 266 L HN 0.581 nan 8.230 nan 0.000 0.441 267 T N -3.295 111.261 114.554 0.003 0.000 2.737 267 T HA -0.228 4.122 4.350 -0.002 0.000 0.265 267 T C 1.657 176.358 174.700 0.003 0.000 1.038 267 T CA 0.904 63.006 62.100 0.003 0.000 1.144 267 T CB -0.276 68.594 68.868 0.003 0.000 0.866 267 T HN 0.104 nan 8.240 nan 0.000 0.434 268 Q N 0.146 119.948 119.800 0.003 0.000 2.373 268 Q HA 0.380 4.719 4.340 -0.002 0.000 0.206 268 Q C 1.922 177.923 176.000 0.002 0.000 0.942 268 Q CA 0.218 56.023 55.803 0.003 0.000 0.953 268 Q CB 0.067 28.807 28.738 0.003 0.000 1.022 268 Q HN 0.612 nan 8.270 nan 0.000 0.502 269 R N -1.261 119.240 120.500 0.002 0.000 2.215 269 R HA 0.179 4.518 4.340 -0.002 0.000 0.190 269 R C 0.179 176.481 176.300 0.002 0.000 0.968 269 R CA 0.123 56.224 56.100 0.002 0.000 1.122 269 R CB 0.606 30.907 30.300 0.002 0.000 1.151 269 R HN 0.223 nan 8.270 nan 0.000 0.582 270 Q N 1.298 121.099 119.800 0.002 0.000 2.697 270 Q HA 0.145 4.484 4.340 -0.002 0.000 0.196 270 Q C 0.754 176.755 176.000 0.001 0.000 1.121 270 Q CA 0.267 56.071 55.803 0.001 0.000 1.151 270 Q CB 0.303 29.042 28.738 0.001 0.000 1.250 270 Q HN 0.255 nan 8.270 nan 0.000 0.658 271 I N 0.000 120.571 120.570 0.001 0.000 2.984 271 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 271 I CA 0.000 61.300 61.300 0.001 0.000 1.566 271 I CB 0.000 38.001 38.000 0.001 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494