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 2i62_1_A DATA FIRST_RESID 6 DATA SEQUENCE FTSKDTYLSH FNPRDYLEKY YSFGSRHCAE NEILRHLLKN LFKIFCLGAV DATA SEQUENCE KGELLIDIGS GPTIYQLLSA CESFTEIIVS DYTDQNLWEL QKWLKKEPGA DATA SEQUENCE FDWSPVVTYV CDLEGNRMKG PEKEEKLRRA IKQVLKCDVT QSQPLGGVSL DATA SEQUENCE PPADCLLSTL CLDAACPDLP AYRTALRNLG SLLKPGGFLV MVDALKSSYY DATA SEQUENCE MIGEQKFSSL PLGWETVRDA VEEAGYTIEQ FEVISQNYSS TTSNNEGLFS DATA SEQUENCE LVGRKPG 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.833 175.800 0.056 0.000 0.967 6 F CA 0.000 58.031 58.000 0.052 0.000 1.383 6 F CB 0.000 39.020 39.000 0.033 0.000 1.145 7 T N 3.826 118.461 114.554 0.135 0.000 2.765 7 T HA 0.332 4.577 4.350 -0.176 0.000 0.284 7 T C 0.363 175.105 174.700 0.070 0.000 0.946 7 T CA 0.583 62.711 62.100 0.047 0.000 1.185 7 T CB -0.046 68.938 68.868 0.193 0.000 0.887 7 T HN 0.499 nan 8.240 nan 0.000 0.532 8 S N 3.365 119.041 115.700 -0.039 0.000 2.579 8 S HA 0.096 4.461 4.470 -0.176 0.000 0.275 8 S C 1.549 176.226 174.600 0.129 0.000 1.345 8 S CA -0.774 57.428 58.200 0.005 0.000 1.031 8 S CB 0.781 63.953 63.200 -0.045 0.000 0.892 8 S HN 0.807 nan 8.310 nan 0.000 0.529 9 K N 0.950 121.373 120.400 0.039 0.000 2.209 9 K HA -0.169 4.046 4.320 -0.176 0.000 0.204 9 K C 0.585 177.307 176.600 0.204 0.000 1.048 9 K CA 1.704 57.970 56.287 -0.035 0.000 0.940 9 K CB -0.461 31.679 32.500 -0.600 0.000 0.729 9 K HN 0.544 nan 8.250 nan 0.000 0.451 10 D N 1.118 121.629 120.400 0.186 0.000 2.219 10 D HA -0.067 4.467 4.640 -0.176 0.000 0.205 10 D C 1.425 177.872 176.300 0.243 0.000 0.970 10 D CA 1.257 55.395 54.000 0.230 0.000 0.851 10 D CB -0.124 40.761 40.800 0.142 0.000 0.943 10 D HN 0.291 nan 8.370 nan 0.000 0.488 11 T N -0.418 114.280 114.554 0.240 0.000 2.867 11 T HA -0.146 4.099 4.350 -0.176 0.000 0.268 11 T C 1.542 176.453 174.700 0.352 0.000 1.057 11 T CA 0.706 62.971 62.100 0.275 0.000 1.136 11 T CB -0.377 68.560 68.868 0.115 0.000 0.874 11 T HN 0.227 nan 8.240 nan 0.000 0.466 12 Y N 1.513 122.027 120.300 0.357 0.000 2.128 12 Y HA -0.088 4.358 4.550 -0.174 0.000 0.284 12 Y C 2.274 178.327 175.900 0.255 0.000 1.154 12 Y CA 0.982 59.284 58.100 0.336 0.000 1.149 12 Y CB -0.601 37.932 38.460 0.122 0.000 0.976 12 Y HN 0.130 nan 8.280 nan 0.000 0.505 13 L N -0.772 120.650 121.223 0.332 0.000 2.079 13 L HA -0.269 3.966 4.340 -0.176 0.000 0.210 13 L C 2.275 179.202 176.870 0.096 0.000 1.081 13 L CA 1.912 56.846 54.840 0.156 0.000 0.752 13 L CB -0.665 41.464 42.059 0.115 0.000 0.896 13 L HN 0.287 nan 8.230 nan 0.000 0.433 14 S N -2.775 112.968 115.700 0.073 0.000 2.483 14 S HA -0.028 4.336 4.470 -0.176 0.000 0.221 14 S C 1.451 175.924 174.600 -0.211 0.000 1.030 14 S CA 0.068 58.195 58.200 -0.120 0.000 0.925 14 S CB -0.159 62.881 63.200 -0.266 0.000 0.795 14 S HN 0.477 nan 8.310 nan 0.000 0.511 15 H N -0.799 118.370 119.070 0.165 0.000 2.885 15 H HA 0.437 4.887 4.556 -0.176 0.000 0.260 15 H C -0.392 175.121 175.328 0.308 0.000 0.985 15 H CA -0.531 55.608 56.048 0.150 0.000 1.210 15 H CB 0.300 30.065 29.762 0.006 0.000 1.466 15 H HN 0.347 nan 8.280 nan 0.000 0.493 16 F N 2.716 122.869 119.950 0.339 0.000 2.471 16 F HA 0.120 4.542 4.527 -0.175 0.000 0.365 16 F C 0.281 176.176 175.800 0.159 0.000 1.095 16 F CA -0.321 57.825 58.000 0.243 0.000 1.174 16 F CB 0.309 39.362 39.000 0.088 0.000 1.105 16 F HN 0.065 nan 8.300 nan 0.000 0.535 17 N N 8.562 127.214 118.700 -0.080 0.000 2.546 17 N HA 0.233 4.868 4.740 -0.176 0.000 0.238 17 N C -2.086 173.422 175.510 -0.003 0.000 0.984 17 N CA -1.948 51.117 53.050 0.024 0.000 0.935 17 N CB 1.653 40.166 38.487 0.044 0.000 1.122 17 N HN 0.268 nan 8.380 nan 0.000 0.510 18 P HA -0.093 nan 4.420 nan 0.000 0.215 18 P C 1.237 178.645 177.300 0.180 0.000 1.157 18 P CA 1.104 64.361 63.100 0.263 0.000 0.868 18 P CB 0.464 32.312 31.700 0.248 0.000 0.788 19 R N -0.237 120.346 120.500 0.137 0.000 2.092 19 R HA -0.088 4.146 4.340 -0.176 0.000 0.231 19 R C 1.904 178.247 176.300 0.072 0.000 1.119 19 R CA 1.519 57.682 56.100 0.106 0.000 0.970 19 R CB -1.245 29.136 30.300 0.135 0.000 0.864 19 R HN 0.079 nan 8.270 nan 0.000 0.440 20 D N -1.102 119.341 120.400 0.072 0.000 2.117 20 D HA -0.197 4.338 4.640 -0.176 0.000 0.197 20 D C 1.554 177.888 176.300 0.056 0.000 0.987 20 D CA 1.130 55.161 54.000 0.051 0.000 0.829 20 D CB -0.313 40.514 40.800 0.046 0.000 0.961 20 D HN 0.233 nan 8.370 nan 0.000 0.460 21 Y N 1.433 121.700 120.300 -0.056 0.000 2.145 21 Y HA -0.162 4.282 4.550 -0.177 0.000 0.286 21 Y C 2.227 178.185 175.900 0.097 0.000 1.145 21 Y CA 1.337 59.450 58.100 0.021 0.000 1.148 21 Y CB -0.431 37.953 38.460 -0.126 0.000 0.981 21 Y HN -0.095 nan 8.280 nan 0.000 0.507 22 L N 0.020 121.206 121.223 -0.060 0.000 2.083 22 L HA -0.179 4.056 4.340 -0.176 0.000 0.209 22 L C 2.650 179.320 176.870 -0.333 0.000 1.083 22 L CA 1.710 56.322 54.840 -0.380 0.000 0.752 22 L CB -0.630 40.876 42.059 -0.921 0.000 0.899 22 L HN 0.253 nan 8.230 nan 0.000 0.433 23 E N 0.893 121.005 120.200 -0.147 0.000 2.072 23 E HA -0.256 3.989 4.350 -0.176 0.000 0.191 23 E C 2.094 178.505 176.600 -0.315 0.000 0.985 23 E CA 1.315 57.677 56.400 -0.064 0.000 0.801 23 E CB 0.190 29.906 29.700 0.027 0.000 0.750 23 E HN 0.211 nan 8.360 nan 0.000 0.452 24 K N -0.302 119.852 120.400 -0.409 0.000 2.025 24 K HA -0.146 4.069 4.320 -0.176 0.000 0.207 24 K C 1.863 177.906 176.600 -0.928 0.000 1.049 24 K CA 1.611 57.431 56.287 -0.778 0.000 0.933 24 K CB -0.480 31.687 32.500 -0.555 0.000 0.714 24 K HN 0.168 nan 8.250 nan 0.000 0.438 25 Y N -2.285 117.578 120.300 -0.728 0.000 2.503 25 Y HA 0.137 4.582 4.550 -0.175 0.000 0.277 25 Y C 0.490 175.718 175.900 -1.120 0.000 1.102 25 Y CA 0.321 57.825 58.100 -0.993 0.000 1.261 25 Y CB 0.511 38.105 38.460 -1.442 0.000 1.096 25 Y HN -0.020 nan 8.280 nan 0.000 0.546 26 Y N -1.627 118.529 120.300 -0.240 0.000 2.719 26 Y HA 0.183 4.627 4.550 -0.176 0.000 0.251 26 Y C 1.687 177.528 175.900 -0.099 0.000 1.159 26 Y CA -0.462 57.499 58.100 -0.231 0.000 1.166 26 Y CB 0.139 38.414 38.460 -0.309 0.000 1.219 26 Y HN 0.014 nan 8.280 nan 0.000 0.551 27 S N -1.312 114.441 115.700 0.087 0.000 2.501 27 S HA 0.002 4.367 4.470 -0.176 0.000 0.220 27 S C 0.381 175.129 174.600 0.247 0.000 0.997 27 S CA -0.086 58.242 58.200 0.213 0.000 0.919 27 S CB -0.327 62.980 63.200 0.177 0.000 0.778 27 S HN 0.220 nan 8.310 nan 0.000 0.523 28 F N 1.983 121.958 119.950 0.041 0.000 2.667 28 F HA -0.039 4.383 4.527 -0.175 0.000 0.250 28 F C 0.962 176.771 175.800 0.014 0.000 1.029 28 F CA 0.154 58.161 58.000 0.012 0.000 0.944 28 F CB -1.490 37.521 39.000 0.019 0.000 0.994 28 F HN 0.413 nan 8.300 nan 0.000 0.842 29 G N 0.708 109.612 108.800 0.173 0.000 2.702 29 G HA2 0.498 4.353 3.960 -0.176 0.000 0.254 29 G HA3 0.498 4.353 3.960 -0.176 0.000 0.254 29 G C 0.751 175.647 174.900 -0.007 0.000 1.380 29 G CA 0.072 45.219 45.100 0.078 0.000 1.042 29 G HN 0.480 nan 8.290 nan 0.000 0.557 30 S N -1.514 114.167 115.700 -0.032 0.000 2.492 30 S HA 0.222 4.586 4.470 -0.176 0.000 0.218 30 S C 1.071 175.621 174.600 -0.083 0.000 1.016 30 S CA -0.157 58.007 58.200 -0.061 0.000 0.916 30 S CB 0.131 63.297 63.200 -0.056 0.000 0.791 30 S HN 0.439 nan 8.310 nan 0.000 0.513 31 R N 0.183 120.610 120.500 -0.121 0.000 2.607 31 R HA 0.553 4.787 4.340 -0.176 0.000 0.261 31 R C -0.436 175.732 176.300 -0.220 0.000 1.051 31 R CA -0.632 55.322 56.100 -0.244 0.000 1.110 31 R CB 0.061 30.124 30.300 -0.395 0.000 1.158 31 R HN 0.416 nan 8.270 nan 0.000 0.543 32 H N -1.748 117.288 119.070 -0.056 0.000 2.941 32 H HA -0.187 4.264 4.556 -0.175 0.000 0.279 32 H C 0.723 176.014 175.328 -0.061 0.000 1.247 32 H CA 0.152 56.154 56.048 -0.076 0.000 1.129 32 H CB -2.230 27.473 29.762 -0.098 0.000 1.313 32 H HN 0.644 nan 8.280 nan 0.000 0.384 33 C N 0.100 119.407 119.300 0.012 0.000 2.385 33 C HA -0.261 4.094 4.460 -0.176 0.000 0.275 33 C C 3.035 178.021 174.990 -0.007 0.000 1.207 33 C CA 1.462 60.473 59.018 -0.012 0.000 1.760 33 C CB -1.253 26.466 27.740 -0.035 0.000 2.051 33 C HN 0.883 nan 8.230 nan 0.000 0.467 34 A N 0.425 123.245 122.820 0.000 0.000 1.930 34 A HA -0.148 4.067 4.320 -0.176 0.000 0.217 34 A C 1.928 179.498 177.584 -0.023 0.000 1.175 34 A CA 1.877 53.906 52.037 -0.013 0.000 0.627 34 A CB -0.444 18.559 19.000 0.006 0.000 0.815 34 A HN 0.573 nan 8.150 nan 0.000 0.443 35 E N 0.703 120.911 120.200 0.013 0.000 2.051 35 E HA -0.137 4.108 4.350 -0.176 0.000 0.192 35 E C 1.864 178.457 176.600 -0.011 0.000 0.991 35 E CA 1.352 57.753 56.400 0.001 0.000 0.799 35 E CB -0.316 29.310 29.700 -0.123 0.000 0.748 35 E HN 0.576 nan 8.360 nan 0.000 0.449 36 N N 0.520 119.246 118.700 0.043 0.000 2.104 36 N HA -0.181 4.453 4.740 -0.176 0.000 0.190 36 N C 1.742 177.303 175.510 0.085 0.000 1.024 36 N CA 1.204 54.339 53.050 0.141 0.000 0.853 36 N CB -0.282 38.234 38.487 0.048 0.000 1.008 36 N HN 0.142 nan 8.380 nan 0.000 0.424 37 E N 0.606 120.807 120.200 0.003 0.000 2.072 37 E HA 0.047 4.291 4.350 -0.176 0.000 0.191 37 E C 1.996 178.602 176.600 0.010 0.000 0.985 37 E CA 0.557 56.954 56.400 -0.005 0.000 0.801 37 E CB -0.173 29.515 29.700 -0.021 0.000 0.750 37 E HN 0.317 nan 8.360 nan 0.000 0.452 38 I N 0.091 120.624 120.570 -0.062 0.000 2.226 38 I HA -0.244 3.821 4.170 -0.176 0.000 0.245 38 I C 2.199 178.307 176.117 -0.014 0.000 1.100 38 I CA 0.575 61.808 61.300 -0.112 0.000 1.374 38 I CB -0.214 37.573 38.000 -0.355 0.000 1.057 38 I HN 0.234 nan 8.210 nan 0.000 0.413 39 L N 1.019 122.237 121.223 -0.010 0.000 2.017 39 L HA -0.192 4.042 4.340 -0.176 0.000 0.208 39 L C 2.583 179.499 176.870 0.075 0.000 1.073 39 L CA 1.789 56.619 54.840 -0.016 0.000 0.745 39 L CB -0.681 41.324 42.059 -0.090 0.000 0.894 39 L HN 0.074 nan 8.230 nan 0.000 0.432 40 R N -1.436 119.126 120.500 0.103 0.000 2.103 40 R HA -0.244 3.991 4.340 -0.176 0.000 0.242 40 R C 2.330 178.758 176.300 0.213 0.000 1.142 40 R CA 1.913 58.066 56.100 0.088 0.000 0.960 40 R CB -0.748 29.526 30.300 -0.042 0.000 0.858 40 R HN 0.585 nan 8.270 nan 0.000 0.439 41 H N 0.338 119.460 119.070 0.086 0.000 2.357 41 H HA 0.017 4.467 4.556 -0.177 0.000 0.301 41 H C 2.104 177.486 175.328 0.090 0.000 1.082 41 H CA 1.204 57.297 56.048 0.075 0.000 1.342 41 H CB 0.137 29.905 29.762 0.010 0.000 1.389 41 H HN 0.053 nan 8.280 nan 0.000 0.511 42 L N 0.045 121.422 121.223 0.256 0.000 2.012 42 L HA -0.224 4.010 4.340 -0.176 0.000 0.210 42 L C 2.331 179.365 176.870 0.273 0.000 1.073 42 L CA 1.116 56.092 54.840 0.228 0.000 0.748 42 L CB -0.463 41.726 42.059 0.217 0.000 0.891 42 L HN 0.370 nan 8.230 nan 0.000 0.431 43 L N -0.418 120.985 121.223 0.300 0.000 2.056 43 L HA -0.216 4.019 4.340 -0.176 0.000 0.207 43 L C 2.663 179.715 176.870 0.302 0.000 1.078 43 L CA 1.354 56.394 54.840 0.334 0.000 0.749 43 L CB -0.453 41.855 42.059 0.415 0.000 0.901 43 L HN 0.202 nan 8.230 nan 0.000 0.433 44 K N -0.034 120.527 120.400 0.268 0.000 2.063 44 K HA -0.171 4.043 4.320 -0.176 0.000 0.208 44 K C 1.904 178.636 176.600 0.219 0.000 1.048 44 K CA 1.713 58.125 56.287 0.209 0.000 0.928 44 K CB -0.207 32.340 32.500 0.079 0.000 0.713 44 K HN 0.233 nan 8.250 nan 0.000 0.442 45 N N 0.812 119.625 118.700 0.188 0.000 2.188 45 N HA -0.079 4.555 4.740 -0.176 0.000 0.184 45 N C 1.696 177.262 175.510 0.094 0.000 1.018 45 N CA 0.882 54.009 53.050 0.129 0.000 0.858 45 N CB -0.136 38.423 38.487 0.119 0.000 0.989 45 N HN 0.082 nan 8.380 nan 0.000 0.426 46 L N -0.709 120.613 121.223 0.165 0.000 2.093 46 L HA -0.099 4.136 4.340 -0.176 0.000 0.208 46 L C 2.019 179.040 176.870 0.252 0.000 1.085 46 L CA 0.753 55.713 54.840 0.201 0.000 0.755 46 L CB -0.413 41.813 42.059 0.278 0.000 0.904 46 L HN 0.105 nan 8.230 nan 0.000 0.435 47 F N 1.307 121.331 119.950 0.122 0.000 2.095 47 F HA -0.290 4.134 4.527 -0.170 0.000 0.298 47 F C 2.605 178.436 175.800 0.052 0.000 1.104 47 F CA 1.994 60.050 58.000 0.093 0.000 1.232 47 F CB -0.266 38.765 39.000 0.052 0.000 0.987 47 F HN -0.112 nan 8.300 nan 0.000 0.475 48 K N 0.521 120.828 120.400 -0.154 0.000 2.032 48 K HA -0.197 4.017 4.320 -0.176 0.000 0.209 48 K C 2.201 178.635 176.600 -0.277 0.000 1.048 48 K CA 2.258 58.380 56.287 -0.275 0.000 0.927 48 K CB -0.456 31.990 32.500 -0.090 0.000 0.712 48 K HN 0.429 nan 8.250 nan 0.000 0.441 49 I N -0.052 120.377 120.570 -0.235 0.000 2.163 49 I HA -0.270 3.795 4.170 -0.176 0.000 0.243 49 I C 1.788 177.636 176.117 -0.449 0.000 1.085 49 I CA 1.376 62.443 61.300 -0.389 0.000 1.347 49 I CB -0.132 37.533 38.000 -0.558 0.000 1.044 49 I HN 0.138 nan 8.210 nan 0.000 0.408 50 F N -0.890 118.976 119.950 -0.140 0.000 2.530 50 F HA 0.004 4.424 4.527 -0.178 0.000 0.292 50 F C 2.238 177.943 175.800 -0.159 0.000 1.109 50 F CA 0.498 58.441 58.000 -0.095 0.000 1.450 50 F CB -0.369 38.629 39.000 -0.003 0.000 1.114 50 F HN 0.091 nan 8.300 nan 0.000 0.560 51 C N -0.965 118.252 119.300 -0.139 0.000 2.865 51 C HA 0.254 4.609 4.460 -0.176 0.000 0.280 51 C C 1.831 176.631 174.990 -0.316 0.000 1.255 51 C CA -0.019 58.848 59.018 -0.253 0.000 1.705 51 C CB -0.374 27.128 27.740 -0.397 0.000 2.080 51 C HN 0.212 nan 8.230 nan 0.000 0.591 52 L N 0.589 121.595 121.223 -0.362 0.000 2.728 52 L HA 0.394 4.629 4.340 -0.176 0.000 0.238 52 L C 1.123 177.887 176.870 -0.177 0.000 1.143 52 L CA 0.475 55.150 54.840 -0.274 0.000 0.937 52 L CB -0.705 41.166 42.059 -0.313 0.000 1.225 52 L HN 0.401 nan 8.230 nan 0.000 0.507 53 G N -1.909 106.786 108.800 -0.175 0.000 3.195 53 G HA2 0.531 4.386 3.960 -0.176 0.000 0.217 53 G HA3 0.531 4.386 3.960 -0.176 0.000 0.217 53 G C -0.180 174.641 174.900 -0.132 0.000 1.166 53 G CA 0.236 45.248 45.100 -0.146 0.000 0.812 53 G HN -0.074 nan 8.290 nan 0.000 0.617 54 A N -0.545 122.191 122.820 -0.141 0.000 2.423 54 A HA 0.526 4.741 4.320 -0.176 0.000 0.246 54 A C 0.276 177.698 177.584 -0.269 0.000 1.278 54 A CA 0.009 51.986 52.037 -0.101 0.000 0.903 54 A CB -0.024 18.994 19.000 0.031 0.000 0.997 54 A HN 0.534 nan 8.150 nan 0.000 0.510 55 V N 1.991 121.626 119.914 -0.466 0.000 2.276 55 V HA 0.241 4.256 4.120 -0.176 0.000 0.249 55 V C 0.034 175.988 176.094 -0.233 0.000 1.160 55 V CA 0.339 62.210 62.300 -0.716 0.000 1.042 55 V CB -0.791 30.599 31.823 -0.722 0.000 1.224 55 V HN 0.440 nan 8.190 nan 0.000 0.496 56 K N 2.394 122.637 120.400 -0.261 0.000 2.522 56 K HA 0.897 5.112 4.320 -0.176 0.000 0.275 56 K C 0.020 176.272 176.600 -0.580 0.000 1.006 56 K CA -0.598 55.319 56.287 -0.618 0.000 0.890 56 K CB 2.925 35.219 32.500 -0.343 0.000 1.475 56 K HN 0.613 nan 8.250 nan 0.000 0.441 57 G N 0.159 108.424 108.800 -0.892 0.000 2.367 57 G HA2 -0.019 3.836 3.960 -0.176 0.000 0.272 57 G HA3 -0.019 3.836 3.960 -0.176 0.000 0.272 57 G C -0.485 174.314 174.900 -0.168 0.000 1.271 57 G CA -0.277 44.673 45.100 -0.251 0.000 0.893 57 G HN 0.615 nan 8.290 nan 0.000 0.485 58 E N -1.498 118.786 120.200 0.141 0.000 2.152 58 E HA 0.289 4.533 4.350 -0.176 0.000 0.195 58 E C 0.318 177.084 176.600 0.277 0.000 0.934 58 E CA -0.034 56.455 56.400 0.148 0.000 0.869 58 E CB 0.200 29.953 29.700 0.089 0.000 0.842 58 E HN 0.328 nan 8.360 nan 0.000 0.472 59 L N 2.212 123.610 121.223 0.291 0.000 2.298 59 L HA 0.429 4.664 4.340 -0.176 0.000 0.284 59 L C -1.291 175.640 176.870 0.101 0.000 1.013 59 L CA -0.491 54.456 54.840 0.177 0.000 0.824 59 L CB 1.512 43.625 42.059 0.090 0.000 1.221 59 L HN 0.112 nan 8.230 nan 0.000 0.418 60 L N 6.059 127.222 121.223 -0.100 0.000 2.307 60 L HA 0.623 4.858 4.340 -0.176 0.000 0.284 60 L C -0.987 175.756 176.870 -0.212 0.000 1.023 60 L CA -0.379 54.233 54.840 -0.380 0.000 0.810 60 L CB 1.169 42.731 42.059 -0.828 0.000 1.231 60 L HN 0.611 nan 8.230 nan 0.000 0.423 61 I N 4.239 124.707 120.570 -0.170 0.000 2.328 61 I HA 0.228 4.292 4.170 -0.176 0.000 0.287 61 I C -0.765 175.266 176.117 -0.143 0.000 1.012 61 I CA -0.529 60.696 61.300 -0.125 0.000 1.195 61 I CB 1.393 39.348 38.000 -0.075 0.000 1.350 61 I HN 0.558 nan 8.210 nan 0.000 0.464 62 D N 7.703 128.007 120.400 -0.159 0.000 2.295 62 D HA 0.308 4.842 4.640 -0.176 0.000 0.248 62 D C -0.511 175.704 176.300 -0.143 0.000 1.154 62 D CA -0.103 53.796 54.000 -0.168 0.000 0.857 62 D CB 0.928 41.605 40.800 -0.206 0.000 1.117 62 D HN 0.184 nan 8.370 nan 0.000 0.468 63 I N 3.084 123.574 120.570 -0.134 0.000 2.354 63 I HA 0.334 4.398 4.170 -0.176 0.000 0.292 63 I C 1.244 177.273 176.117 -0.147 0.000 0.989 63 I CA -0.584 60.642 61.300 -0.124 0.000 1.188 63 I CB 0.916 38.854 38.000 -0.104 0.000 1.342 63 I HN 0.744 nan 8.210 nan 0.000 0.457 64 G N 4.669 113.372 108.800 -0.161 0.000 2.298 64 G HA2 -0.277 3.577 3.960 -0.176 0.000 0.287 64 G HA3 -0.277 3.577 3.960 -0.176 0.000 0.287 64 G C 0.924 175.695 174.900 -0.216 0.000 1.075 64 G CA 0.586 45.563 45.100 -0.206 0.000 0.960 64 G HN 0.807 nan 8.290 nan 0.000 0.502 65 S N -0.693 114.886 115.700 -0.202 0.000 2.447 65 S HA 0.318 4.683 4.470 -0.176 0.000 0.233 65 S C 2.450 176.934 174.600 -0.194 0.000 1.006 65 S CA 1.159 59.235 58.200 -0.205 0.000 0.957 65 S CB -0.194 62.889 63.200 -0.195 0.000 0.773 65 S HN 2.549 nan 8.310 nan 0.000 0.507 66 G N 2.755 111.415 108.800 -0.234 0.000 2.574 66 G HA2 -0.268 3.586 3.960 -0.176 0.000 0.282 66 G HA3 -0.268 3.586 3.960 -0.176 0.000 0.282 66 G C -2.073 172.764 174.900 -0.104 0.000 1.257 66 G CA 0.121 45.074 45.100 -0.244 0.000 0.956 66 G HN 0.472 nan 8.290 nan 0.000 0.560 67 P HA 0.216 nan 4.420 nan 0.000 0.258 67 P C 0.435 177.823 177.300 0.146 0.000 1.416 67 P CA 1.240 64.406 63.100 0.111 0.000 0.927 67 P CB 0.031 31.851 31.700 0.200 0.000 1.444 68 T N -1.628 112.941 114.554 0.025 0.000 2.888 68 T HA 0.564 4.809 4.350 -0.176 0.000 0.284 68 T C 0.689 175.094 174.700 -0.492 0.000 1.017 68 T CA -0.717 61.325 62.100 -0.096 0.000 1.022 68 T CB 1.239 70.050 68.868 -0.095 0.000 1.013 68 T HN -0.067 nan 8.240 nan 0.000 0.465 69 I N -0.508 119.435 120.570 -1.045 0.000 4.240 69 I HA 0.284 4.349 4.170 -0.176 0.000 0.331 69 I C 1.484 176.996 176.117 -1.008 0.000 1.381 69 I CA -0.581 60.079 61.300 -1.066 0.000 1.136 69 I CB -0.733 36.488 38.000 -1.297 0.000 1.137 69 I HN 0.759 nan 8.210 nan 0.000 0.411 70 Y N 2.427 122.114 120.300 -1.022 0.000 2.256 70 Y HA -0.205 4.241 4.550 -0.174 0.000 0.288 70 Y C 2.256 177.965 175.900 -0.319 0.000 1.155 70 Y CA 1.716 59.473 58.100 -0.571 0.000 1.203 70 Y CB -1.005 37.259 38.460 -0.327 0.000 0.980 70 Y HN 0.427 nan 8.280 nan 0.000 0.530 71 Q N 1.307 120.329 119.800 -1.297 0.000 2.482 71 Q HA -0.003 4.232 4.340 -0.176 0.000 0.209 71 Q C 1.165 176.869 176.000 -0.494 0.000 0.961 71 Q CA 1.152 56.425 55.803 -0.884 0.000 0.945 71 Q CB -0.335 27.834 28.738 -0.948 0.000 1.012 71 Q HN 0.742 nan 8.270 nan 0.000 0.515 72 L N -0.306 120.626 121.223 -0.485 0.000 2.731 72 L HA 0.194 4.429 4.340 -0.176 0.000 0.240 72 L C 1.997 178.687 176.870 -0.300 0.000 1.120 72 L CA -0.144 54.451 54.840 -0.407 0.000 0.913 72 L CB 0.026 41.858 42.059 -0.377 0.000 1.213 72 L HN 0.041 nan 8.230 nan 0.000 0.515 73 L N -0.541 120.541 121.223 -0.235 0.000 2.056 73 L HA -0.135 4.099 4.340 -0.176 0.000 0.207 73 L C 2.511 179.354 176.870 -0.046 0.000 1.078 73 L CA 1.256 56.025 54.840 -0.120 0.000 0.749 73 L CB -0.272 41.745 42.059 -0.070 0.000 0.901 73 L HN 0.202 nan 8.230 nan 0.000 0.433 74 S N -0.445 115.251 115.700 -0.007 0.000 2.406 74 S HA 0.001 4.366 4.470 -0.176 0.000 0.224 74 S C 2.167 176.732 174.600 -0.058 0.000 1.030 74 S CA 0.803 59.054 58.200 0.085 0.000 0.958 74 S CB -0.065 63.301 63.200 0.276 0.000 0.811 74 S HN 0.440 nan 8.310 nan 0.000 0.489 75 A N 1.295 123.871 122.820 -0.406 0.000 1.940 75 A HA -0.207 4.007 4.320 -0.176 0.000 0.219 75 A C 2.450 179.890 177.584 -0.240 0.000 1.176 75 A CA 1.769 53.324 52.037 -0.802 0.000 0.631 75 A CB -1.494 16.719 19.000 -1.312 0.000 0.814 75 A HN 0.817 nan 8.150 nan 0.000 0.446 76 C N -0.971 118.230 119.300 -0.164 0.000 2.430 76 C HA 0.047 4.402 4.460 -0.176 0.000 0.288 76 C C 1.765 176.753 174.990 -0.004 0.000 1.448 76 C CA 0.826 59.813 59.018 -0.051 0.000 1.784 76 C CB -1.075 26.637 27.740 -0.046 0.000 1.776 76 C HN 0.548 nan 8.230 nan 0.000 0.547 77 E N 1.145 121.346 120.200 0.002 0.000 2.435 77 E HA 0.017 4.261 4.350 -0.176 0.000 0.195 77 E C 1.996 178.591 176.600 -0.008 0.000 1.029 77 E CA 0.790 57.200 56.400 0.016 0.000 0.865 77 E CB 0.003 29.732 29.700 0.049 0.000 0.833 77 E HN 0.764 nan 8.360 nan 0.000 0.510 78 S N -0.714 114.981 115.700 -0.007 0.000 2.549 78 S HA 0.232 4.596 4.470 -0.176 0.000 0.225 78 S C -0.010 174.345 174.600 -0.409 0.000 1.039 78 S CA -0.283 57.833 58.200 -0.140 0.000 0.942 78 S CB 0.594 63.775 63.200 -0.032 0.000 0.881 78 S HN 0.022 nan 8.310 nan 0.000 0.503 79 F N 1.472 121.384 119.950 -0.063 0.000 2.518 79 F HA 0.304 4.715 4.527 -0.193 0.000 0.323 79 F C 1.291 177.059 175.800 -0.053 0.000 1.129 79 F CA -0.785 57.185 58.000 -0.051 0.000 0.920 79 F CB 1.665 40.619 39.000 -0.077 0.000 1.160 79 F HN -0.050 nan 8.300 nan 0.000 0.440 80 T N -2.102 112.516 114.554 0.107 0.000 3.081 80 T HA 0.182 4.426 4.350 -0.176 0.000 0.255 80 T C 0.204 174.940 174.700 0.061 0.000 1.113 80 T CA 0.300 62.434 62.100 0.057 0.000 1.082 80 T CB -0.134 68.749 68.868 0.025 0.000 0.939 80 T HN 0.527 nan 8.240 nan 0.000 0.506 81 E N 0.695 120.951 120.200 0.094 0.000 2.241 81 E HA 0.612 4.857 4.350 -0.176 0.000 0.263 81 E C -1.281 175.340 176.600 0.036 0.000 0.882 81 E CA -0.595 55.840 56.400 0.057 0.000 0.769 81 E CB 2.332 32.064 29.700 0.054 0.000 1.185 81 E HN 0.342 nan 8.360 nan 0.000 0.415 82 I N 3.726 124.290 120.570 -0.011 0.000 2.545 82 I HA 0.450 4.514 4.170 -0.176 0.000 0.292 82 I C -0.583 175.500 176.117 -0.058 0.000 1.040 82 I CA -0.815 60.445 61.300 -0.066 0.000 1.068 82 I CB 1.767 39.707 38.000 -0.100 0.000 1.251 82 I HN 0.374 nan 8.210 nan 0.000 0.424 83 I N 6.347 126.870 120.570 -0.078 0.000 2.406 83 I HA 0.387 4.452 4.170 -0.176 0.000 0.290 83 I C -0.330 175.733 176.117 -0.091 0.000 0.999 83 I CA -0.926 60.335 61.300 -0.065 0.000 1.124 83 I CB 1.976 39.946 38.000 -0.050 0.000 1.289 83 I HN 0.268 nan 8.210 nan 0.000 0.441 84 V N 3.037 122.902 119.914 -0.081 0.000 2.630 84 V HA 0.930 4.944 4.120 -0.176 0.000 0.305 84 V C -0.141 175.899 176.094 -0.089 0.000 1.046 84 V CA -0.332 61.907 62.300 -0.102 0.000 0.934 84 V CB 1.531 33.294 31.823 -0.100 0.000 1.003 84 V HN 0.828 nan 8.190 nan 0.000 0.451 85 S N 1.396 117.030 115.700 -0.110 0.000 2.537 85 S HA 0.790 5.155 4.470 -0.176 0.000 0.270 85 S C -1.340 173.180 174.600 -0.132 0.000 1.142 85 S CA -0.533 57.605 58.200 -0.105 0.000 0.870 85 S CB 2.050 65.198 63.200 -0.088 0.000 1.112 85 S HN 1.135 nan 8.310 nan 0.000 0.466 86 D N -0.819 119.498 120.400 -0.138 0.000 2.623 86 D HA 0.377 4.911 4.640 -0.176 0.000 0.241 86 D C -0.318 175.894 176.300 -0.146 0.000 1.241 86 D CA -0.524 53.374 54.000 -0.171 0.000 0.788 86 D CB 1.092 41.756 40.800 -0.226 0.000 1.413 86 D HN 0.486 nan 8.370 nan 0.000 0.429 87 Y N 0.849 120.982 120.300 -0.279 0.000 2.337 87 Y HA 0.176 4.620 4.550 -0.177 0.000 0.293 87 Y C 0.431 176.193 175.900 -0.229 0.000 1.123 87 Y CA 1.042 58.998 58.100 -0.239 0.000 1.201 87 Y CB 0.466 38.764 38.460 -0.271 0.000 1.011 87 Y HN 0.245 nan 8.280 nan 0.000 0.545 88 T N 1.501 115.891 114.554 -0.273 0.000 2.738 88 T HA 0.091 4.335 4.350 -0.176 0.000 0.298 88 T C 0.255 174.705 174.700 -0.417 0.000 0.962 88 T CA -0.183 61.733 62.100 -0.306 0.000 0.972 88 T CB 1.039 69.758 68.868 -0.249 0.000 0.928 88 T HN 0.222 nan 8.240 nan 0.000 0.474 89 D N 1.989 122.082 120.400 -0.511 0.000 2.158 89 D HA -0.224 4.311 4.640 -0.176 0.000 0.197 89 D C 2.344 177.832 176.300 -1.353 0.000 0.995 89 D CA 1.075 54.618 54.000 -0.761 0.000 0.846 89 D CB 0.098 40.534 40.800 -0.605 0.000 0.941 89 D HN 0.630 nan 8.370 nan 0.000 0.456 90 Q N 0.602 119.725 119.800 -1.130 0.000 2.297 90 Q HA -0.110 4.125 4.340 -0.176 0.000 0.204 90 Q C 1.211 177.021 176.000 -0.317 0.000 0.962 90 Q CA 0.928 56.188 55.803 -0.905 0.000 0.879 90 Q CB -0.242 28.290 28.738 -0.343 0.000 0.947 90 Q HN 0.266 nan 8.270 nan 0.000 0.462 91 N N 1.389 119.928 118.700 -0.269 0.000 2.171 91 N HA -0.000 4.634 4.740 -0.176 0.000 0.184 91 N C 2.114 177.565 175.510 -0.099 0.000 1.021 91 N CA 0.978 53.957 53.050 -0.119 0.000 0.854 91 N CB -0.279 38.091 38.487 -0.195 0.000 0.994 91 N HN 0.255 nan 8.380 nan 0.000 0.426 92 L N -0.354 120.745 121.223 -0.207 0.000 2.012 92 L HA -0.178 4.057 4.340 -0.176 0.000 0.210 92 L C 2.280 179.201 176.870 0.085 0.000 1.073 92 L CA 1.090 55.871 54.840 -0.098 0.000 0.748 92 L CB -0.558 41.415 42.059 -0.144 0.000 0.891 92 L HN 0.260 nan 8.230 nan 0.000 0.431 93 W N 0.520 121.849 121.300 0.048 0.000 2.342 93 W HA -0.191 4.364 4.660 -0.175 0.000 0.297 93 W C 2.557 179.140 176.519 0.107 0.000 1.213 93 W CA 1.070 58.455 57.345 0.068 0.000 1.251 93 W CB -0.998 28.499 29.460 0.062 0.000 1.136 93 W HN 0.243 nan 8.180 nan 0.000 0.526 94 E N 0.496 120.880 120.200 0.307 0.000 2.077 94 E HA -0.141 4.103 4.350 -0.176 0.000 0.193 94 E C 2.277 179.054 176.600 0.294 0.000 0.989 94 E CA 1.317 57.886 56.400 0.283 0.000 0.800 94 E CB -0.663 29.178 29.700 0.235 0.000 0.746 94 E HN 0.175 nan 8.360 nan 0.000 0.452 95 L N 0.262 121.620 121.223 0.225 0.000 2.017 95 L HA -0.219 4.015 4.340 -0.176 0.000 0.208 95 L C 2.620 179.659 176.870 0.282 0.000 1.073 95 L CA 1.210 56.188 54.840 0.231 0.000 0.745 95 L CB -0.560 41.565 42.059 0.110 0.000 0.894 95 L HN 0.197 nan 8.230 nan 0.000 0.432 96 Q N 0.389 120.326 119.800 0.229 0.000 2.112 96 Q HA -0.253 3.981 4.340 -0.176 0.000 0.206 96 Q C 2.192 178.310 176.000 0.197 0.000 0.987 96 Q CA 1.626 57.547 55.803 0.197 0.000 0.858 96 Q CB -0.258 28.596 28.738 0.193 0.000 0.905 96 Q HN 0.500 nan 8.270 nan 0.000 0.420 97 K N -0.571 119.972 120.400 0.239 0.000 2.009 97 K HA -0.209 4.006 4.320 -0.176 0.000 0.210 97 K C 1.812 178.555 176.600 0.239 0.000 1.049 97 K CA 1.633 58.052 56.287 0.220 0.000 0.929 97 K CB -0.348 32.305 32.500 0.255 0.000 0.714 97 K HN 0.227 nan 8.250 nan 0.000 0.440 98 W N 1.567 122.970 121.300 0.173 0.000 2.379 98 W HA -0.131 4.423 4.660 -0.176 0.000 0.307 98 W C 1.694 178.282 176.519 0.114 0.000 1.200 98 W CA 1.037 58.493 57.345 0.185 0.000 1.297 98 W CB -0.299 29.330 29.460 0.281 0.000 1.140 98 W HN -0.008 nan 8.180 nan 0.000 0.507 99 L N 0.881 122.243 121.223 0.232 0.000 2.043 99 L HA -0.262 3.973 4.340 -0.176 0.000 0.212 99 L C 1.750 178.538 176.870 -0.137 0.000 1.075 99 L CA 1.939 56.791 54.840 0.020 0.000 0.752 99 L CB -0.508 41.627 42.059 0.126 0.000 0.891 99 L HN 0.022 nan 8.230 nan 0.000 0.432 100 K N -0.437 119.927 120.400 -0.060 0.000 2.387 100 K HA 0.050 4.265 4.320 -0.176 0.000 0.198 100 K C 0.020 176.565 176.600 -0.092 0.000 1.022 100 K CA -0.138 56.111 56.287 -0.064 0.000 1.128 100 K CB 0.443 32.937 32.500 -0.009 0.000 0.853 100 K HN 0.110 nan 8.250 nan 0.000 0.523 101 K N 1.817 122.125 120.400 -0.153 0.000 3.125 101 K HA -0.179 4.036 4.320 -0.176 0.000 0.268 101 K C -0.984 175.587 176.600 -0.048 0.000 1.078 101 K CA 0.609 56.809 56.287 -0.145 0.000 0.775 101 K CB -1.302 31.103 32.500 -0.159 0.000 1.253 101 K HN 0.360 nan 8.250 nan 0.000 0.486 102 E N 0.502 120.702 120.200 0.000 0.000 2.349 102 E HA 0.179 4.424 4.350 -0.176 0.000 0.265 102 E C -2.223 174.406 176.600 0.048 0.000 1.064 102 E CA -2.084 54.333 56.400 0.028 0.000 0.886 102 E CB 0.553 30.283 29.700 0.049 0.000 1.036 102 E HN -0.005 nan 8.360 nan 0.000 0.413 103 P HA 0.070 nan 4.420 nan 0.000 0.271 103 P C 0.467 177.810 177.300 0.072 0.000 1.216 103 P CA 0.430 63.558 63.100 0.047 0.000 0.771 103 P CB 0.648 32.366 31.700 0.031 0.000 0.864 104 G N 1.392 110.243 108.800 0.085 0.000 2.194 104 G HA2 -0.156 3.699 3.960 -0.176 0.000 0.236 104 G HA3 -0.156 3.699 3.960 -0.176 0.000 0.236 104 G C 0.442 175.445 174.900 0.171 0.000 0.987 104 G CA -0.050 45.118 45.100 0.114 0.000 0.635 104 G HN 0.853 nan 8.290 nan 0.000 0.520 105 A N 0.222 123.158 122.820 0.192 0.000 2.498 105 A HA 0.559 4.774 4.320 -0.176 0.000 0.239 105 A C 0.244 178.021 177.584 0.322 0.000 1.068 105 A CA 0.168 52.391 52.037 0.309 0.000 0.766 105 A CB 0.162 19.361 19.000 0.331 0.000 1.003 105 A HN 1.402 nan 8.150 nan 0.000 0.497 106 F N 1.387 121.470 119.950 0.222 0.000 2.506 106 F HA 0.246 4.667 4.527 -0.176 0.000 0.351 106 F C 0.519 176.329 175.800 0.017 0.000 1.136 106 F CA 0.098 58.109 58.000 0.019 0.000 1.298 106 F CB 0.561 39.462 39.000 -0.164 0.000 1.145 106 F HN 0.641 nan 8.300 nan 0.000 0.593 107 D N 4.944 124.780 120.400 -0.941 0.000 2.365 107 D HA 0.085 4.619 4.640 -0.176 0.000 0.237 107 D C -0.211 175.654 176.300 -0.726 0.000 1.190 107 D CA -0.044 53.616 54.000 -0.567 0.000 0.867 107 D CB 0.120 40.672 40.800 -0.414 0.000 1.050 107 D HN 0.538 nan 8.370 nan 0.000 0.491 108 W N 2.658 123.951 121.300 -0.012 0.000 3.290 108 W HA 0.081 4.638 4.660 -0.173 0.000 0.287 108 W C 2.252 178.819 176.519 0.080 0.000 1.288 108 W CA -0.372 57.012 57.345 0.065 0.000 1.725 108 W CB 0.135 29.593 29.460 -0.003 0.000 1.103 108 W HN 0.343 nan 8.180 nan 0.000 0.670 109 S N 1.931 117.771 115.700 0.233 0.000 2.393 109 S HA -0.256 4.108 4.470 -0.176 0.000 0.235 109 S C -0.292 174.434 174.600 0.210 0.000 1.061 109 S CA 2.100 60.418 58.200 0.197 0.000 1.129 109 S CB -1.716 61.555 63.200 0.117 0.000 1.011 109 S HN 0.191 nan 8.310 nan 0.000 0.436 110 P HA 0.012 nan 4.420 nan 0.000 0.220 110 P C 1.397 178.937 177.300 0.400 0.000 1.148 110 P CA 0.895 64.181 63.100 0.309 0.000 0.803 110 P CB -0.166 31.743 31.700 0.348 0.000 0.782 111 V N -0.060 120.006 119.914 0.253 0.000 2.407 111 V HA -0.140 3.874 4.120 -0.176 0.000 0.245 111 V C 2.816 179.070 176.094 0.267 0.000 1.041 111 V CA 1.301 63.701 62.300 0.167 0.000 1.040 111 V CB -1.027 30.929 31.823 0.222 0.000 0.671 111 V HN -0.071 nan 8.190 nan 0.000 0.455 112 V N 0.388 120.457 119.914 0.258 0.000 2.255 112 V HA -0.297 3.718 4.120 -0.176 0.000 0.247 112 V C 2.632 178.836 176.094 0.184 0.000 1.051 112 V CA 2.755 65.175 62.300 0.200 0.000 1.018 112 V CB -1.233 30.719 31.823 0.215 0.000 0.641 112 V HN 0.629 nan 8.190 nan 0.000 0.445 113 T N -0.784 113.894 114.554 0.207 0.000 2.699 113 T HA -0.300 3.945 4.350 -0.176 0.000 0.268 113 T C 1.775 176.586 174.700 0.185 0.000 1.036 113 T CA 2.353 64.557 62.100 0.174 0.000 1.147 113 T CB -0.478 68.497 68.868 0.177 0.000 0.862 113 T HN 0.560 nan 8.240 nan 0.000 0.446 114 Y N 1.685 122.088 120.300 0.173 0.000 2.224 114 Y HA -0.131 4.313 4.550 -0.176 0.000 0.289 114 Y C 2.306 178.257 175.900 0.085 0.000 1.146 114 Y CA 0.648 58.854 58.100 0.177 0.000 1.182 114 Y CB -0.480 38.210 38.460 0.383 0.000 0.983 114 Y HN -0.003 nan 8.280 nan 0.000 0.524 115 V N -1.405 118.570 119.914 0.101 0.000 2.358 115 V HA -0.329 3.686 4.120 -0.176 0.000 0.246 115 V C 2.546 178.568 176.094 -0.119 0.000 1.047 115 V CA 1.742 64.025 62.300 -0.028 0.000 1.035 115 V CB -1.052 30.817 31.823 0.077 0.000 0.658 115 V HN 0.578 nan 8.190 nan 0.000 0.452 116 C N 0.189 119.464 119.300 -0.042 0.000 2.413 116 C HA -0.170 4.185 4.460 -0.176 0.000 0.277 116 C C 2.512 177.427 174.990 -0.124 0.000 1.265 116 C CA 0.982 59.968 59.018 -0.052 0.000 1.752 116 C CB -1.071 26.672 27.740 0.006 0.000 1.998 116 C HN 0.599 nan 8.230 nan 0.000 0.489 117 D N 0.861 121.165 120.400 -0.160 0.000 2.092 117 D HA -0.109 4.425 4.640 -0.176 0.000 0.193 117 D C 2.059 178.155 176.300 -0.339 0.000 0.994 117 D CA 1.025 54.893 54.000 -0.220 0.000 0.828 117 D CB -0.574 40.083 40.800 -0.239 0.000 0.963 117 D HN 0.393 nan 8.370 nan 0.000 0.450 118 L N 0.584 121.498 121.223 -0.514 0.000 2.089 118 L HA -0.194 4.040 4.340 -0.176 0.000 0.213 118 L C 1.515 177.860 176.870 -0.874 0.000 1.079 118 L CA 1.340 55.763 54.840 -0.695 0.000 0.758 118 L CB -0.309 41.286 42.059 -0.773 0.000 0.891 118 L HN 0.119 nan 8.230 nan 0.000 0.433 119 E N -0.643 119.188 120.200 -0.615 0.000 2.368 119 E HA 0.126 4.370 4.350 -0.176 0.000 0.188 119 E C 1.057 177.570 176.600 -0.144 0.000 1.061 119 E CA 0.457 56.630 56.400 -0.379 0.000 0.933 119 E CB 0.334 29.958 29.700 -0.127 0.000 1.091 119 E HN 0.514 nan 8.360 nan 0.000 0.458 120 G N 2.339 111.039 108.800 -0.166 0.000 2.136 120 G HA2 -0.356 3.499 3.960 -0.176 0.000 0.242 120 G HA3 -0.356 3.499 3.960 -0.176 0.000 0.242 120 G C 0.132 174.999 174.900 -0.055 0.000 0.989 120 G CA 0.039 45.090 45.100 -0.082 0.000 0.682 120 G HN 0.494 nan 8.290 nan 0.000 0.522 121 N N -1.390 117.270 118.700 -0.066 0.000 2.716 121 N HA -0.219 4.416 4.740 -0.176 0.000 0.250 121 N C 1.509 177.010 175.510 -0.016 0.000 1.033 121 N CA 0.996 54.025 53.050 -0.036 0.000 0.727 121 N CB -0.086 38.383 38.487 -0.031 0.000 0.950 121 N HN 0.482 nan 8.380 nan 0.000 0.541 122 R N -0.351 120.144 120.500 -0.010 0.000 2.280 122 R HA 0.195 4.429 4.340 -0.176 0.000 0.195 122 R C 0.990 177.295 176.300 0.010 0.000 0.935 122 R CA 0.732 56.835 56.100 0.004 0.000 1.033 122 R CB -0.084 30.224 30.300 0.013 0.000 0.964 122 R HN 0.645 nan 8.270 nan 0.000 0.489 123 M N -1.421 118.185 119.600 0.010 0.000 2.667 123 M HA 0.542 4.917 4.480 -0.176 0.000 0.286 123 M C -1.033 175.279 176.300 0.020 0.000 1.270 123 M CA -1.006 54.304 55.300 0.017 0.000 0.826 123 M CB 2.361 34.975 32.600 0.024 0.000 1.743 123 M HN -0.425 nan 8.290 nan 0.000 0.460 124 K N 0.706 121.122 120.400 0.026 0.000 2.095 124 K HA 0.439 4.653 4.320 -0.176 0.000 0.252 124 K C 1.076 177.705 176.600 0.049 0.000 0.977 124 K CA 0.106 56.413 56.287 0.034 0.000 0.900 124 K CB 1.323 33.842 32.500 0.031 0.000 1.060 124 K HN 0.980 nan 8.250 nan 0.000 0.449 125 G N 2.171 111.009 108.800 0.064 0.000 2.529 125 G HA2 -0.224 3.630 3.960 -0.176 0.000 0.219 125 G HA3 -0.224 3.630 3.960 -0.176 0.000 0.219 125 G C -1.123 173.835 174.900 0.097 0.000 1.177 125 G CA 0.820 45.974 45.100 0.091 0.000 0.773 125 G HN 0.456 nan 8.290 nan 0.000 0.573 126 P HA -0.026 nan 4.420 nan 0.000 0.216 126 P C 1.610 178.940 177.300 0.049 0.000 1.150 126 P CA 1.318 64.456 63.100 0.062 0.000 0.837 126 P CB -0.016 31.708 31.700 0.041 0.000 0.786 127 E N -0.208 120.018 120.200 0.043 0.000 2.077 127 E HA -0.225 4.020 4.350 -0.176 0.000 0.193 127 E C 1.994 178.621 176.600 0.045 0.000 0.989 127 E CA 1.120 57.540 56.400 0.034 0.000 0.800 127 E CB -0.291 29.426 29.700 0.029 0.000 0.746 127 E HN 0.131 nan 8.360 nan 0.000 0.452 128 K N 1.710 122.146 120.400 0.061 0.000 2.002 128 K HA -0.187 4.027 4.320 -0.176 0.000 0.209 128 K C 1.788 178.450 176.600 0.104 0.000 1.048 128 K CA 1.646 57.977 56.287 0.072 0.000 0.930 128 K CB -0.073 32.472 32.500 0.075 0.000 0.714 128 K HN 0.055 nan 8.250 nan 0.000 0.438 129 E N 0.226 120.512 120.200 0.144 0.000 2.097 129 E HA -0.251 3.993 4.350 -0.176 0.000 0.196 129 E C 2.068 178.716 176.600 0.080 0.000 1.000 129 E CA 1.546 58.066 56.400 0.201 0.000 0.804 129 E CB -0.109 29.714 29.700 0.205 0.000 0.740 129 E HN 0.504 nan 8.360 nan 0.000 0.454 130 E N 1.008 121.225 120.200 0.029 0.000 2.106 130 E HA -0.216 4.028 4.350 -0.176 0.000 0.192 130 E C 2.085 178.689 176.600 0.008 0.000 0.984 130 E CA 0.938 57.332 56.400 -0.010 0.000 0.806 130 E CB 0.102 29.798 29.700 -0.006 0.000 0.750 130 E HN 0.038 nan 8.360 nan 0.000 0.458 131 K N 0.301 120.718 120.400 0.029 0.000 2.025 131 K HA -0.175 4.040 4.320 -0.176 0.000 0.207 131 K C 2.312 178.934 176.600 0.036 0.000 1.049 131 K CA 1.096 57.399 56.287 0.028 0.000 0.933 131 K CB -0.174 32.343 32.500 0.029 0.000 0.714 131 K HN 0.104 nan 8.250 nan 0.000 0.438 132 L N 1.764 123.027 121.223 0.067 0.000 2.017 132 L HA -0.147 4.087 4.340 -0.176 0.000 0.208 132 L C 2.176 179.111 176.870 0.107 0.000 1.073 132 L CA 1.638 56.531 54.840 0.088 0.000 0.745 132 L CB -0.477 41.666 42.059 0.141 0.000 0.894 132 L HN 0.125 nan 8.230 nan 0.000 0.432 133 R N -0.818 119.740 120.500 0.096 0.000 2.091 133 R HA -0.199 4.035 4.340 -0.176 0.000 0.238 133 R C 2.505 178.810 176.300 0.007 0.000 1.136 133 R CA 1.862 57.973 56.100 0.018 0.000 0.959 133 R CB -0.412 29.807 30.300 -0.135 0.000 0.856 133 R HN 0.380 nan 8.270 nan 0.000 0.437 134 R N 0.372 120.873 120.500 0.002 0.000 2.092 134 R HA -0.060 4.174 4.340 -0.176 0.000 0.231 134 R C 2.060 178.365 176.300 0.009 0.000 1.119 134 R CA 1.293 57.393 56.100 -0.000 0.000 0.970 134 R CB -0.143 30.155 30.300 -0.002 0.000 0.864 134 R HN 0.212 nan 8.270 nan 0.000 0.440 135 A N 0.831 123.661 122.820 0.015 0.000 2.070 135 A HA -0.011 4.203 4.320 -0.176 0.000 0.220 135 A C 1.081 178.670 177.584 0.008 0.000 1.159 135 A CA 0.616 52.661 52.037 0.013 0.000 0.656 135 A CB -0.235 18.771 19.000 0.010 0.000 0.800 135 A HN 0.270 nan 8.150 nan 0.000 0.453 136 I N 0.785 121.363 120.570 0.014 0.000 2.329 136 I HA 0.060 4.124 4.170 -0.176 0.000 0.295 136 I C 0.800 176.922 176.117 0.008 0.000 1.109 136 I CA -0.488 60.818 61.300 0.009 0.000 1.297 136 I CB 0.963 38.982 38.000 0.031 0.000 1.433 136 I HN 0.072 nan 8.210 nan 0.000 0.509 137 K N 4.644 125.044 120.400 0.000 0.000 2.166 137 K HA 0.180 4.395 4.320 -0.176 0.000 0.201 137 K C 0.368 176.969 176.600 0.002 0.000 1.052 137 K CA 0.895 57.184 56.287 0.003 0.000 0.969 137 K CB 0.188 32.690 32.500 0.003 0.000 0.761 137 K HN 0.581 nan 8.250 nan 0.000 0.459 138 Q N -0.130 119.668 119.800 -0.003 0.000 2.416 138 Q HA 0.420 4.655 4.340 -0.176 0.000 0.281 138 Q C -1.397 174.599 176.000 -0.006 0.000 1.067 138 Q CA -0.695 55.107 55.803 -0.002 0.000 0.809 138 Q CB 3.169 31.903 28.738 -0.006 0.000 1.418 138 Q HN -0.236 nan 8.270 nan 0.000 0.411 139 V N 3.007 122.922 119.914 0.002 0.000 2.378 139 V HA 0.521 4.536 4.120 -0.176 0.000 0.288 139 V C -0.635 175.451 176.094 -0.012 0.000 1.016 139 V CA -0.444 61.855 62.300 -0.002 0.000 0.840 139 V CB 1.076 32.916 31.823 0.027 0.000 0.994 139 V HN 0.540 nan 8.190 nan 0.000 0.431 140 L N 3.361 124.563 121.223 -0.036 0.000 2.370 140 L HA 0.623 4.858 4.340 -0.176 0.000 0.266 140 L C -0.247 176.582 176.870 -0.068 0.000 1.002 140 L CA -1.093 53.722 54.840 -0.042 0.000 0.818 140 L CB 2.468 44.505 42.059 -0.037 0.000 1.325 140 L HN 0.450 nan 8.230 nan 0.000 0.418 141 K N 1.582 121.937 120.400 -0.075 0.000 2.401 141 K HA 0.348 4.562 4.320 -0.176 0.000 0.278 141 K C -0.651 175.905 176.600 -0.073 0.000 1.018 141 K CA -0.162 56.060 56.287 -0.108 0.000 0.981 141 K CB 0.504 32.929 32.500 -0.125 0.000 0.933 141 K HN 0.702 nan 8.250 nan 0.000 0.477 142 C N 1.530 120.794 119.300 -0.060 0.000 2.889 142 C HA 0.766 5.121 4.460 -0.176 0.000 0.307 142 C C -1.339 173.696 174.990 0.076 0.000 1.251 142 C CA -0.994 58.014 59.018 -0.016 0.000 1.593 142 C CB 1.625 29.339 27.740 -0.044 0.000 2.104 142 C HN 0.840 nan 8.230 nan 0.000 0.476 143 D N 0.986 121.426 120.400 0.066 0.000 2.479 143 D HA 0.293 4.828 4.640 -0.176 0.000 0.246 143 D C 0.826 177.115 176.300 -0.018 0.000 1.336 143 D CA -0.312 53.734 54.000 0.077 0.000 0.967 143 D CB 1.918 42.813 40.800 0.157 0.000 1.275 143 D HN 0.912 nan 8.370 nan 0.000 0.577 144 V N 2.031 121.903 119.914 -0.069 0.000 2.720 144 V HA -0.112 3.903 4.120 -0.176 0.000 0.256 144 V C 1.814 177.872 176.094 -0.060 0.000 1.082 144 V CA 2.186 64.443 62.300 -0.071 0.000 1.101 144 V CB -1.436 30.329 31.823 -0.097 0.000 0.693 144 V HN 0.660 nan 8.190 nan 0.000 0.479 145 T N -3.122 111.392 114.554 -0.067 0.000 3.085 145 T HA 0.028 4.272 4.350 -0.176 0.000 0.263 145 T C 0.903 175.586 174.700 -0.027 0.000 1.127 145 T CA 0.357 62.427 62.100 -0.050 0.000 1.103 145 T CB -0.299 68.528 68.868 -0.067 0.000 0.921 145 T HN 0.543 nan 8.240 nan 0.000 0.510 146 Q N 1.375 121.164 119.800 -0.019 0.000 2.241 146 Q HA 0.400 4.635 4.340 -0.176 0.000 0.254 146 Q C 1.273 177.269 176.000 -0.007 0.000 0.917 146 Q CA -0.146 55.654 55.803 -0.006 0.000 0.919 146 Q CB 1.708 30.450 28.738 0.007 0.000 1.237 146 Q HN 0.312 nan 8.270 nan 0.000 0.434 147 S N 2.896 118.593 115.700 -0.004 0.000 2.392 147 S HA -0.218 4.146 4.470 -0.176 0.000 0.232 147 S C 0.261 174.858 174.600 -0.005 0.000 1.041 147 S CA 1.612 59.809 58.200 -0.005 0.000 1.026 147 S CB 0.254 63.452 63.200 -0.004 0.000 0.845 147 S HN 0.584 nan 8.310 nan 0.000 0.465 148 Q N 0.654 120.452 119.800 -0.003 0.000 2.508 148 Q HA 0.351 4.586 4.340 -0.176 0.000 0.247 148 Q C -2.150 173.848 176.000 -0.004 0.000 1.047 148 Q CA -2.097 53.703 55.803 -0.004 0.000 0.783 148 Q CB 1.897 30.633 28.738 -0.002 0.000 1.172 148 Q HN 0.286 nan 8.270 nan 0.000 0.515 149 P HA -0.139 nan 4.420 nan 0.000 0.220 149 P C 0.391 177.686 177.300 -0.009 0.000 1.148 149 P CA 1.079 64.173 63.100 -0.010 0.000 0.803 149 P CB 0.352 32.041 31.700 -0.020 0.000 0.782 150 L N -2.074 119.142 121.223 -0.012 0.000 2.653 150 L HA 0.349 4.583 4.340 -0.176 0.000 0.231 150 L C 1.123 177.986 176.870 -0.012 0.000 1.153 150 L CA 0.261 55.091 54.840 -0.016 0.000 0.933 150 L CB -0.818 41.229 42.059 -0.020 0.000 1.175 150 L HN 0.091 nan 8.230 nan 0.000 0.473 151 G N 0.136 108.933 108.800 -0.006 0.000 2.176 151 G HA2 -0.260 3.594 3.960 -0.176 0.000 0.252 151 G HA3 -0.260 3.594 3.960 -0.176 0.000 0.252 151 G C 0.958 175.855 174.900 -0.004 0.000 1.024 151 G CA 0.282 45.380 45.100 -0.004 0.000 0.755 151 G HN 0.650 nan 8.290 nan 0.000 0.507 152 G N -2.238 106.560 108.800 -0.004 0.000 2.203 152 G HA2 -0.058 3.797 3.960 -0.176 0.000 0.263 152 G HA3 -0.058 3.797 3.960 -0.176 0.000 0.263 152 G C 0.710 175.608 174.900 -0.004 0.000 1.012 152 G CA 0.632 45.730 45.100 -0.004 0.000 0.749 152 G HN 1.713 nan 8.290 nan 0.000 0.512 153 V N 0.407 120.318 119.914 -0.006 0.000 2.720 153 V HA 0.247 4.261 4.120 -0.176 0.000 0.307 153 V C 1.348 177.439 176.094 -0.004 0.000 1.071 153 V CA 1.119 63.415 62.300 -0.005 0.000 1.199 153 V CB 1.561 33.379 31.823 -0.008 0.000 0.900 153 V HN 0.570 nan 8.190 nan 0.000 0.494 154 S N 6.124 121.822 115.700 -0.002 0.000 2.416 154 S HA 0.589 4.953 4.470 -0.176 0.000 0.287 154 S C -0.627 173.973 174.600 0.000 0.000 1.139 154 S CA -0.527 57.672 58.200 -0.001 0.000 1.058 154 S CB -0.520 62.680 63.200 0.000 0.000 0.967 154 S HN 0.492 nan 8.310 nan 0.000 0.495 155 L N 5.642 126.865 121.223 0.001 0.000 2.350 155 L HA 0.636 4.871 4.340 -0.176 0.000 0.260 155 L C -1.921 174.953 176.870 0.006 0.000 1.015 155 L CA -2.074 52.768 54.840 0.003 0.000 0.821 155 L CB 1.945 44.004 42.059 0.000 0.000 1.370 155 L HN 0.468 nan 8.230 nan 0.000 0.416 156 P HA 0.342 nan 4.420 nan 0.000 0.276 156 P C -2.704 174.606 177.300 0.017 0.000 1.252 156 P CA -1.446 61.662 63.100 0.014 0.000 0.802 156 P CB -0.325 31.386 31.700 0.019 0.000 1.035 157 P HA 0.144 nan 4.420 nan 0.000 0.264 157 P C -0.319 177.003 177.300 0.037 0.000 1.193 157 P CA 0.247 63.360 63.100 0.022 0.000 0.763 157 P CB 0.116 31.826 31.700 0.018 0.000 0.810 158 A N 3.032 125.876 122.820 0.039 0.000 2.386 158 A HA 0.111 4.325 4.320 -0.176 0.000 0.248 158 A C 1.054 178.696 177.584 0.096 0.000 1.082 158 A CA -0.125 51.946 52.037 0.057 0.000 0.789 158 A CB 0.125 19.142 19.000 0.029 0.000 1.025 158 A HN 0.533 nan 8.150 nan 0.000 0.490 159 D N -0.578 119.921 120.400 0.166 0.000 2.305 159 D HA 0.073 4.607 4.640 -0.176 0.000 0.206 159 D C 0.073 176.581 176.300 0.346 0.000 0.974 159 D CA 0.966 55.131 54.000 0.276 0.000 0.871 159 D CB 0.240 41.281 40.800 0.402 0.000 0.947 159 D HN 0.419 nan 8.370 nan 0.000 0.516 160 C N 0.912 120.321 119.300 0.181 0.000 2.891 160 C HA 0.496 4.850 4.460 -0.176 0.000 0.342 160 C C -1.514 173.447 174.990 -0.049 0.000 1.126 160 C CA -0.849 58.220 59.018 0.084 0.000 1.322 160 C CB 0.305 27.956 27.740 -0.148 0.000 1.763 160 C HN 0.058 nan 8.230 nan 0.000 0.491 161 L N 5.163 126.385 121.223 -0.002 0.000 2.307 161 L HA 0.689 4.923 4.340 -0.176 0.000 0.284 161 L C -0.537 176.301 176.870 -0.053 0.000 1.023 161 L CA -0.618 54.194 54.840 -0.047 0.000 0.810 161 L CB 1.552 43.596 42.059 -0.025 0.000 1.231 161 L HN 0.539 nan 8.230 nan 0.000 0.423 162 L N 2.572 123.743 121.223 -0.086 0.000 2.346 162 L HA 0.649 4.884 4.340 -0.176 0.000 0.276 162 L C -0.532 176.281 176.870 -0.094 0.000 1.006 162 L CA 0.219 55.020 54.840 -0.064 0.000 0.817 162 L CB 2.030 44.043 42.059 -0.077 0.000 1.272 162 L HN 0.518 nan 8.230 nan 0.000 0.421 163 S N 2.048 117.698 115.700 -0.082 0.000 2.750 163 S HA 0.623 4.988 4.470 -0.176 0.000 0.276 163 S C -0.953 173.594 174.600 -0.089 0.000 1.165 163 S CA -0.315 57.827 58.200 -0.097 0.000 1.047 163 S CB 0.695 63.842 63.200 -0.090 0.000 1.056 163 S HN 0.855 nan 8.310 nan 0.000 0.481 164 T N 2.364 116.856 114.554 -0.104 0.000 2.770 164 T HA 0.582 4.827 4.350 -0.176 0.000 0.283 164 T C 0.535 175.209 174.700 -0.043 0.000 0.988 164 T CA -0.720 61.338 62.100 -0.070 0.000 0.957 164 T CB 0.441 69.271 68.868 -0.063 0.000 0.930 164 T HN 0.810 nan 8.240 nan 0.000 0.443 165 L N 1.161 122.357 121.223 -0.045 0.000 3.717 165 L HA -0.242 3.992 4.340 -0.176 0.000 0.414 165 L C 1.408 178.224 176.870 -0.091 0.000 1.228 165 L CA 0.353 55.164 54.840 -0.048 0.000 0.918 165 L CB -2.228 39.827 42.059 -0.006 0.000 1.865 165 L HN 0.944 nan 8.230 nan 0.000 0.922 166 C N -1.083 118.173 119.300 -0.073 0.000 2.341 166 C HA 0.201 4.556 4.460 -0.176 0.000 0.372 166 C C 2.363 177.327 174.990 -0.043 0.000 1.430 166 C CA 0.631 59.583 59.018 -0.110 0.000 2.316 166 C CB -0.330 27.324 27.740 -0.142 0.000 2.416 166 C HN 0.558 nan 8.230 nan 0.000 0.583 167 L N 1.335 122.568 121.223 0.017 0.000 2.083 167 L HA -0.090 4.144 4.340 -0.176 0.000 0.209 167 L C 2.151 179.161 176.870 0.233 0.000 1.083 167 L CA 1.870 56.751 54.840 0.069 0.000 0.752 167 L CB -0.772 41.273 42.059 -0.024 0.000 0.899 167 L HN 0.411 nan 8.230 nan 0.000 0.433 168 D N 0.233 120.802 120.400 0.282 0.000 2.144 168 D HA -0.159 4.375 4.640 -0.176 0.000 0.199 168 D C 2.191 178.622 176.300 0.219 0.000 0.984 168 D CA 1.487 55.646 54.000 0.266 0.000 0.834 168 D CB 0.035 40.971 40.800 0.228 0.000 0.955 168 D HN 0.306 nan 8.370 nan 0.000 0.465 169 A N 0.539 123.468 122.820 0.182 0.000 1.929 169 A HA 0.087 4.302 4.320 -0.176 0.000 0.216 169 A C 2.158 179.838 177.584 0.160 0.000 1.176 169 A CA 1.730 53.916 52.037 0.248 0.000 0.628 169 A CB -0.360 18.789 19.000 0.248 0.000 0.816 169 A HN 0.219 nan 8.150 nan 0.000 0.444 170 A N -1.996 120.849 122.820 0.041 0.000 2.218 170 A HA 0.309 4.524 4.320 -0.176 0.000 0.209 170 A C 0.625 178.222 177.584 0.022 0.000 1.168 170 A CA 0.505 52.516 52.037 -0.045 0.000 0.804 170 A CB -0.488 18.427 19.000 -0.141 0.000 0.834 170 A HN 0.464 nan 8.150 nan 0.000 0.482 171 C N 0.415 119.781 119.300 0.109 0.000 2.369 171 C HA 0.490 4.844 4.460 -0.176 0.000 0.322 171 C C -1.203 173.871 174.990 0.140 0.000 1.258 171 C CA -0.855 58.243 59.018 0.133 0.000 1.487 171 C CB 1.719 29.600 27.740 0.235 0.000 2.165 171 C HN 0.423 nan 8.230 nan 0.000 0.483 172 P HA 0.040 nan 4.420 nan 0.000 0.230 172 P C -0.225 177.136 177.300 0.102 0.000 1.168 172 P CA 1.264 64.432 63.100 0.113 0.000 0.793 172 P CB 0.352 32.105 31.700 0.088 0.000 0.851 173 D N -2.668 117.789 120.400 0.094 0.000 2.692 173 D HA 0.087 4.621 4.640 -0.176 0.000 0.303 173 D C 0.546 176.896 176.300 0.084 0.000 1.278 173 D CA -0.824 53.219 54.000 0.072 0.000 0.852 173 D CB 0.069 40.904 40.800 0.057 0.000 1.375 173 D HN -0.291 nan 8.370 nan 0.000 0.453 174 L N 0.188 121.441 121.223 0.050 0.000 2.056 174 L HA 0.126 4.361 4.340 -0.176 0.000 0.207 174 L C -0.998 175.944 176.870 0.121 0.000 1.078 174 L CA 1.713 56.590 54.840 0.062 0.000 0.749 174 L CB -1.454 40.604 42.059 -0.001 0.000 0.901 174 L HN 0.456 nan 8.230 nan 0.000 0.433 175 P HA -0.175 nan 4.420 nan 0.000 0.216 175 P C 1.408 178.762 177.300 0.090 0.000 1.150 175 P CA 1.993 65.139 63.100 0.076 0.000 0.837 175 P CB -0.146 31.582 31.700 0.048 0.000 0.786 176 A N -0.976 121.902 122.820 0.097 0.000 1.933 176 A HA -0.213 4.002 4.320 -0.176 0.000 0.218 176 A C 2.365 180.024 177.584 0.125 0.000 1.175 176 A CA 1.316 53.407 52.037 0.090 0.000 0.628 176 A CB -1.851 17.199 19.000 0.084 0.000 0.814 176 A HN 0.125 nan 8.150 nan 0.000 0.444 177 Y N 0.498 120.817 120.300 0.032 0.000 2.145 177 Y HA -0.202 4.244 4.550 -0.174 0.000 0.286 177 Y C 2.579 178.507 175.900 0.046 0.000 1.145 177 Y CA 2.113 60.238 58.100 0.041 0.000 1.148 177 Y CB -0.195 38.295 38.460 0.049 0.000 0.981 177 Y HN 0.240 nan 8.280 nan 0.000 0.507 178 R N -1.044 119.575 120.500 0.198 0.000 2.096 178 R HA -0.128 4.106 4.340 -0.176 0.000 0.235 178 R C 2.119 178.442 176.300 0.038 0.000 1.127 178 R CA 1.818 57.982 56.100 0.107 0.000 0.968 178 R CB -0.676 29.690 30.300 0.110 0.000 0.861 178 R HN 0.301 nan 8.270 nan 0.000 0.440 179 T N 1.046 115.622 114.554 0.036 0.000 2.708 179 T HA -0.132 4.113 4.350 -0.176 0.000 0.266 179 T C 1.998 176.692 174.700 -0.009 0.000 1.037 179 T CA 1.396 63.504 62.100 0.014 0.000 1.146 179 T CB -0.265 68.614 68.868 0.017 0.000 0.865 179 T HN 0.372 nan 8.240 nan 0.000 0.435 180 A N 1.333 124.133 122.820 -0.034 0.000 1.917 180 A HA -0.063 4.151 4.320 -0.176 0.000 0.219 180 A C 2.309 179.852 177.584 -0.068 0.000 1.182 180 A CA 1.409 53.405 52.037 -0.068 0.000 0.633 180 A CB -0.953 17.981 19.000 -0.111 0.000 0.819 180 A HN 0.480 nan 8.150 nan 0.000 0.448 181 L N -1.312 119.860 121.223 -0.085 0.000 2.046 181 L HA -0.208 4.027 4.340 -0.176 0.000 0.208 181 L C 2.869 179.814 176.870 0.125 0.000 1.077 181 L CA 1.695 56.544 54.840 0.014 0.000 0.747 181 L CB -0.469 41.611 42.059 0.035 0.000 0.896 181 L HN 0.332 nan 8.230 nan 0.000 0.432 182 R N -0.140 120.393 120.500 0.057 0.000 2.083 182 R HA -0.151 4.083 4.340 -0.176 0.000 0.237 182 R C 2.198 178.505 176.300 0.011 0.000 1.137 182 R CA 1.620 57.729 56.100 0.015 0.000 0.951 182 R CB -0.458 29.837 30.300 -0.008 0.000 0.851 182 R HN 0.406 nan 8.270 nan 0.000 0.434 183 N N 0.826 119.529 118.700 0.005 0.000 2.069 183 N HA -0.163 4.472 4.740 -0.176 0.000 0.191 183 N C 1.900 177.415 175.510 0.009 0.000 1.031 183 N CA 1.285 54.334 53.050 -0.001 0.000 0.852 183 N CB -0.372 38.108 38.487 -0.012 0.000 1.018 183 N HN 0.192 nan 8.380 nan 0.000 0.423 184 L N 0.442 121.676 121.223 0.018 0.000 2.042 184 L HA -0.123 4.111 4.340 -0.176 0.000 0.210 184 L C 2.490 179.406 176.870 0.077 0.000 1.076 184 L CA 1.471 56.330 54.840 0.032 0.000 0.749 184 L CB -1.193 40.876 42.059 0.017 0.000 0.893 184 L HN 0.233 nan 8.230 nan 0.000 0.432 185 G N 0.145 109.022 108.800 0.129 0.000 2.507 185 G HA2 -0.334 3.521 3.960 -0.176 0.000 0.221 185 G HA3 -0.334 3.521 3.960 -0.176 0.000 0.221 185 G C 1.726 176.644 174.900 0.030 0.000 1.119 185 G CA 1.165 46.329 45.100 0.106 0.000 0.751 185 G HN 0.550 nan 8.290 nan 0.000 0.574 186 S N 0.148 115.856 115.700 0.013 0.000 2.469 186 S HA 0.077 4.442 4.470 -0.176 0.000 0.238 186 S C 2.086 176.690 174.600 0.006 0.000 0.998 186 S CA 0.839 59.039 58.200 -0.001 0.000 0.957 186 S CB -0.207 62.990 63.200 -0.005 0.000 0.764 186 S HN 0.332 nan 8.310 nan 0.000 0.514 187 L N -0.153 121.080 121.223 0.017 0.000 2.509 187 L HA 0.385 4.620 4.340 -0.176 0.000 0.222 187 L C 0.444 177.328 176.870 0.023 0.000 1.123 187 L CA -0.090 54.758 54.840 0.014 0.000 0.856 187 L CB -0.094 41.969 42.059 0.007 0.000 0.985 187 L HN 0.281 nan 8.230 nan 0.000 0.456 188 L N 1.277 122.522 121.223 0.037 0.000 2.309 188 L HA 0.279 4.514 4.340 -0.176 0.000 0.282 188 L C 0.323 177.210 176.870 0.029 0.000 1.036 188 L CA -0.539 54.331 54.840 0.050 0.000 0.806 188 L CB 1.124 43.240 42.059 0.096 0.000 1.220 188 L HN 0.064 nan 8.230 nan 0.000 0.429 189 K N 4.940 125.356 120.400 0.028 0.000 2.319 189 K HA 0.367 4.582 4.320 -0.176 0.000 0.265 189 K C -2.456 174.136 176.600 -0.013 0.000 1.000 189 K CA -1.319 54.973 56.287 0.008 0.000 0.943 189 K CB -0.046 32.464 32.500 0.016 0.000 0.950 189 K HN 0.335 nan 8.250 nan 0.000 0.485 190 P HA -0.030 nan 4.420 nan 0.000 0.264 190 P C 0.508 177.771 177.300 -0.063 0.000 1.183 190 P CA 1.190 64.264 63.100 -0.044 0.000 0.763 190 P CB 0.613 32.290 31.700 -0.039 0.000 0.807 191 G N 1.720 110.464 108.800 -0.094 0.000 2.176 191 G HA2 -0.169 3.686 3.960 -0.176 0.000 0.253 191 G HA3 -0.169 3.686 3.960 -0.176 0.000 0.253 191 G C 0.626 175.351 174.900 -0.292 0.000 0.979 191 G CA -0.150 44.853 45.100 -0.161 0.000 0.641 191 G HN 0.891 nan 8.290 nan 0.000 0.530 192 G N -0.573 108.116 108.800 -0.185 0.000 2.572 192 G HA2 0.559 4.413 3.960 -0.176 0.000 0.261 192 G HA3 0.559 4.413 3.960 -0.176 0.000 0.261 192 G C -0.349 174.408 174.900 -0.238 0.000 1.197 192 G CA -0.567 44.437 45.100 -0.160 0.000 0.870 192 G HN 0.265 nan 8.290 nan 0.000 0.548 193 F N -0.693 119.331 119.950 0.123 0.000 2.422 193 F HA 0.488 5.040 4.527 0.042 0.000 0.333 193 F C 0.169 175.990 175.800 0.035 0.000 1.095 193 F CA -0.787 57.267 58.000 0.091 0.000 1.038 193 F CB 2.053 41.121 39.000 0.112 0.000 1.156 193 F HN 0.260 nan 8.300 nan 0.000 0.483 194 L N 3.861 125.183 121.223 0.164 0.000 2.305 194 L HA 0.753 4.988 4.340 -0.176 0.000 0.284 194 L C -1.325 175.538 176.870 -0.011 0.000 1.013 194 L CA -0.538 54.282 54.840 -0.034 0.000 0.819 194 L CB 1.405 43.236 42.059 -0.380 0.000 1.227 194 L HN 0.354 nan 8.230 nan 0.000 0.417 195 V N 6.672 126.572 119.914 -0.022 0.000 2.444 195 V HA 0.579 4.594 4.120 -0.176 0.000 0.294 195 V C -0.137 175.938 176.094 -0.031 0.000 1.022 195 V CA -0.363 61.909 62.300 -0.047 0.000 0.850 195 V CB 1.526 33.285 31.823 -0.106 0.000 0.992 195 V HN 0.842 nan 8.190 nan 0.000 0.426 196 M N 5.051 124.651 119.600 -0.000 0.000 2.518 196 M HA 0.763 5.138 4.480 -0.176 0.000 0.300 196 M C -1.302 174.943 176.300 -0.092 0.000 1.175 196 M CA -0.854 54.454 55.300 0.014 0.000 0.890 196 M CB 2.679 35.371 32.600 0.154 0.000 1.710 196 M HN 0.294 nan 8.290 nan 0.000 0.453 197 V N 0.929 120.706 119.914 -0.228 0.000 2.709 197 V HA 0.683 4.697 4.120 -0.176 0.000 0.308 197 V C -1.055 174.696 176.094 -0.572 0.000 1.062 197 V CA -0.443 61.575 62.300 -0.471 0.000 0.901 197 V CB 2.253 33.954 31.823 -0.203 0.000 1.003 197 V HN 0.858 nan 8.190 nan 0.000 0.425 198 D N 1.203 120.983 120.400 -1.032 0.000 2.639 198 D HA 0.659 5.193 4.640 -0.176 0.000 0.271 198 D C -0.592 175.544 176.300 -0.273 0.000 1.254 198 D CA -0.163 53.565 54.000 -0.453 0.000 0.810 198 D CB 2.537 43.295 40.800 -0.069 0.000 1.351 198 D HN 0.749 nan 8.370 nan 0.000 0.427 199 A N 0.797 123.636 122.820 0.031 0.000 2.371 199 A HA 0.606 4.821 4.320 -0.176 0.000 0.257 199 A C -0.251 177.474 177.584 0.236 0.000 1.089 199 A CA -0.146 51.969 52.037 0.130 0.000 0.794 199 A CB 0.263 19.377 19.000 0.190 0.000 1.029 199 A HN 0.442 nan 8.150 nan 0.000 0.488 200 L N 1.471 122.829 121.223 0.225 0.000 2.325 200 L HA 0.351 4.585 4.340 -0.176 0.000 0.279 200 L C 0.481 177.443 176.870 0.153 0.000 1.054 200 L CA -0.662 54.321 54.840 0.238 0.000 0.804 200 L CB 1.236 43.451 42.059 0.260 0.000 1.200 200 L HN 0.923 nan 8.230 nan 0.000 0.436 201 K N 0.603 121.077 120.400 0.123 0.000 3.071 201 K HA -0.192 4.023 4.320 -0.176 0.000 0.262 201 K C -0.123 176.525 176.600 0.079 0.000 0.977 201 K CA 0.357 56.694 56.287 0.084 0.000 0.721 201 K CB -1.060 31.484 32.500 0.072 0.000 1.293 201 K HN 0.496 nan 8.250 nan 0.000 0.475 202 S N 0.279 116.036 115.700 0.095 0.000 2.442 202 S HA 0.365 4.730 4.470 -0.176 0.000 0.297 202 S C 0.986 175.644 174.600 0.097 0.000 1.131 202 S CA -0.140 58.106 58.200 0.076 0.000 1.092 202 S CB 1.328 64.597 63.200 0.114 0.000 0.998 202 S HN 0.344 nan 8.310 nan 0.000 0.478 203 S N 3.553 119.301 115.700 0.081 0.000 2.512 203 S HA 0.301 4.665 4.470 -0.176 0.000 0.216 203 S C -0.070 174.701 174.600 0.284 0.000 1.006 203 S CA -0.318 57.985 58.200 0.171 0.000 0.915 203 S CB -0.254 63.053 63.200 0.179 0.000 0.824 203 S HN 0.932 nan 8.310 nan 0.000 0.497 204 Y N -0.723 119.678 120.300 0.168 0.000 2.641 204 Y HA 0.711 5.156 4.550 -0.175 0.000 0.333 204 Y C -1.411 174.652 175.900 0.271 0.000 1.174 204 Y CA -2.343 55.857 58.100 0.168 0.000 1.057 204 Y CB 0.337 38.836 38.460 0.064 0.000 1.322 204 Y HN 0.192 nan 8.280 nan 0.000 0.457 205 Y N 1.011 121.497 120.300 0.310 0.000 2.553 205 Y HA 0.848 5.293 4.550 -0.175 0.000 0.347 205 Y C -1.396 174.747 175.900 0.405 0.000 1.019 205 Y CA -1.898 56.346 58.100 0.241 0.000 1.032 205 Y CB 1.730 40.264 38.460 0.124 0.000 1.284 205 Y HN 0.592 nan 8.280 nan 0.000 0.466 206 M N 4.397 124.241 119.600 0.406 0.000 2.300 206 M HA 0.452 4.826 4.480 -0.176 0.000 0.348 206 M C -1.058 175.450 176.300 0.346 0.000 1.151 206 M CA -0.792 54.667 55.300 0.265 0.000 1.046 206 M CB 1.310 34.029 32.600 0.199 0.000 1.647 206 M HN 0.765 nan 8.290 nan 0.000 0.451 207 I N 2.313 123.041 120.570 0.263 0.000 2.428 207 I HA 0.452 4.517 4.170 -0.176 0.000 0.279 207 I C 1.075 177.251 176.117 0.099 0.000 1.040 207 I CA -0.271 61.171 61.300 0.237 0.000 1.171 207 I CB 0.799 38.943 38.000 0.240 0.000 1.312 207 I HN 0.975 nan 8.210 nan 0.000 0.470 208 G N 5.567 114.405 108.800 0.063 0.000 2.620 208 G HA2 -0.342 3.513 3.960 -0.176 0.000 0.315 208 G HA3 -0.342 3.513 3.960 -0.176 0.000 0.315 208 G C 0.636 175.544 174.900 0.013 0.000 1.179 208 G CA 0.672 45.790 45.100 0.030 0.000 0.971 208 G HN 0.636 nan 8.290 nan 0.000 0.544 209 E N 0.656 120.850 120.200 -0.009 0.000 2.472 209 E HA 0.228 4.472 4.350 -0.176 0.000 0.196 209 E C 1.085 177.629 176.600 -0.094 0.000 1.033 209 E CA 0.101 56.476 56.400 -0.042 0.000 0.886 209 E CB 0.386 30.061 29.700 -0.041 0.000 0.944 209 E HN 0.366 nan 8.360 nan 0.000 0.492 210 Q N 2.323 122.061 119.800 -0.103 0.000 2.295 210 Q HA 0.095 4.330 4.340 -0.176 0.000 0.259 210 Q C -0.835 174.975 176.000 -0.316 0.000 0.976 210 Q CA 0.196 55.847 55.803 -0.253 0.000 0.923 210 Q CB 0.707 29.311 28.738 -0.224 0.000 1.185 210 Q HN -0.114 nan 8.270 nan 0.000 0.410 211 K N 3.391 123.536 120.400 -0.424 0.000 2.183 211 K HA 0.410 4.625 4.320 -0.176 0.000 0.274 211 K C -1.341 174.904 176.600 -0.592 0.000 1.009 211 K CA -0.388 55.691 56.287 -0.348 0.000 0.888 211 K CB 0.583 32.923 32.500 -0.266 0.000 1.078 211 K HN 0.441 nan 8.250 nan 0.000 0.459 212 F N 1.569 121.316 119.950 -0.337 0.000 2.532 212 F HA 0.260 4.682 4.527 -0.175 0.000 0.321 212 F C 0.492 176.202 175.800 -0.149 0.000 1.089 212 F CA -0.562 57.206 58.000 -0.387 0.000 0.926 212 F CB 2.014 40.506 39.000 -0.847 0.000 1.168 212 F HN 0.567 nan 8.300 nan 0.000 0.459 213 S N 1.160 117.011 115.700 0.251 0.000 2.632 213 S HA 0.707 5.072 4.470 -0.176 0.000 0.267 213 S C -0.308 174.509 174.600 0.362 0.000 1.276 213 S CA -0.453 57.924 58.200 0.294 0.000 0.998 213 S CB 1.599 64.986 63.200 0.311 0.000 0.953 213 S HN 0.651 nan 8.310 nan 0.000 0.547 214 S N 0.481 116.369 115.700 0.313 0.000 2.543 214 S HA 0.439 4.804 4.470 -0.176 0.000 0.271 214 S C -1.384 173.339 174.600 0.204 0.000 1.148 214 S CA -0.785 57.590 58.200 0.293 0.000 0.914 214 S CB 0.977 64.369 63.200 0.320 0.000 1.096 214 S HN 0.859 nan 8.310 nan 0.000 0.471 215 L N 6.581 127.908 121.223 0.174 0.000 2.385 215 L HA 0.505 4.739 4.340 -0.176 0.000 0.281 215 L C -2.219 174.695 176.870 0.074 0.000 1.106 215 L CA -1.395 53.508 54.840 0.106 0.000 0.856 215 L CB 0.507 42.612 42.059 0.077 0.000 1.186 215 L HN 0.410 nan 8.230 nan 0.000 0.453 216 P HA 0.247 nan 4.420 nan 0.000 0.286 216 P C -1.292 176.009 177.300 0.002 0.000 1.321 216 P CA -0.048 63.081 63.100 0.050 0.000 0.790 216 P CB 0.600 32.333 31.700 0.055 0.000 0.897 217 L N 2.808 124.033 121.223 0.003 0.000 2.401 217 L HA 0.696 4.931 4.340 -0.176 0.000 0.266 217 L C 0.901 177.775 176.870 0.006 0.000 0.991 217 L CA -0.875 53.934 54.840 -0.052 0.000 0.818 217 L CB 2.548 44.517 42.059 -0.150 0.000 1.321 217 L HN 0.327 nan 8.230 nan 0.000 0.413 218 G N 0.028 108.803 108.800 -0.041 0.000 2.462 218 G HA2 0.199 4.054 3.960 -0.176 0.000 0.319 218 G HA3 0.199 4.054 3.960 -0.176 0.000 0.319 218 G C 0.510 175.390 174.900 -0.033 0.000 1.171 218 G CA -0.444 44.645 45.100 -0.018 0.000 0.920 218 G HN 0.949 nan 8.290 nan 0.000 0.499 219 W N 0.511 121.827 121.300 0.026 0.000 2.338 219 W HA -0.112 4.441 4.660 -0.179 0.000 0.304 219 W C 1.159 177.606 176.519 -0.121 0.000 1.212 219 W CA 1.365 58.742 57.345 0.054 0.000 1.264 219 W CB -0.408 29.206 29.460 0.256 0.000 1.142 219 W HN 0.591 nan 8.180 nan 0.000 0.512 220 E N 0.905 120.608 120.200 -0.827 0.000 2.118 220 E HA -0.157 4.088 4.350 -0.176 0.000 0.195 220 E C 2.256 178.623 176.600 -0.388 0.000 0.992 220 E CA 2.902 58.815 56.400 -0.811 0.000 0.804 220 E CB -0.759 28.367 29.700 -0.957 0.000 0.741 220 E HN 0.157 nan 8.360 nan 0.000 0.458 221 T N 0.202 114.572 114.554 -0.306 0.000 2.770 221 T HA -0.088 4.156 4.350 -0.176 0.000 0.263 221 T C 2.046 176.645 174.700 -0.169 0.000 1.039 221 T CA 1.008 62.983 62.100 -0.207 0.000 1.142 221 T CB -0.281 68.475 68.868 -0.186 0.000 0.868 221 T HN -0.040 nan 8.240 nan 0.000 0.435 222 V N 1.959 121.761 119.914 -0.187 0.000 2.231 222 V HA -0.264 3.750 4.120 -0.176 0.000 0.248 222 V C 2.641 178.665 176.094 -0.116 0.000 1.054 222 V CA 2.177 64.368 62.300 -0.182 0.000 1.015 222 V CB -0.658 30.909 31.823 -0.428 0.000 0.638 222 V HN 0.401 nan 8.190 nan 0.000 0.444 223 R N -0.022 120.347 120.500 -0.218 0.000 2.083 223 R HA -0.218 4.016 4.340 -0.176 0.000 0.237 223 R C 2.057 178.294 176.300 -0.106 0.000 1.137 223 R CA 2.311 58.266 56.100 -0.241 0.000 0.951 223 R CB -0.510 29.538 30.300 -0.421 0.000 0.851 223 R HN 0.525 nan 8.270 nan 0.000 0.434 224 D N 0.307 120.641 120.400 -0.111 0.000 2.123 224 D HA -0.147 4.387 4.640 -0.176 0.000 0.196 224 D C 1.774 178.074 176.300 0.001 0.000 0.992 224 D CA 1.692 55.655 54.000 -0.062 0.000 0.833 224 D CB -0.326 40.422 40.800 -0.087 0.000 0.954 224 D HN 0.444 nan 8.370 nan 0.000 0.455 225 A N 0.490 123.327 122.820 0.029 0.000 1.898 225 A HA -0.122 4.093 4.320 -0.176 0.000 0.216 225 A C 2.551 180.232 177.584 0.163 0.000 1.181 225 A CA 1.211 53.322 52.037 0.124 0.000 0.620 225 A CB -0.729 18.404 19.000 0.223 0.000 0.819 225 A HN 0.144 nan 8.150 nan 0.000 0.442 226 V N 0.046 120.055 119.914 0.159 0.000 2.295 226 V HA -0.280 3.734 4.120 -0.176 0.000 0.246 226 V C 2.424 178.643 176.094 0.208 0.000 1.049 226 V CA 2.356 64.769 62.300 0.187 0.000 1.024 226 V CB -0.881 31.020 31.823 0.131 0.000 0.648 226 V HN 0.641 nan 8.190 nan 0.000 0.447 227 E N -0.145 120.124 120.200 0.116 0.000 2.085 227 E HA -0.261 3.984 4.350 -0.176 0.000 0.194 227 E C 2.236 178.873 176.600 0.061 0.000 0.994 227 E CA 1.580 58.031 56.400 0.085 0.000 0.801 227 E CB -0.138 29.583 29.700 0.035 0.000 0.743 227 E HN 0.676 nan 8.360 nan 0.000 0.453 228 E N 0.094 120.327 120.200 0.055 0.000 2.204 228 E HA -0.102 4.142 4.350 -0.176 0.000 0.194 228 E C 1.747 178.370 176.600 0.037 0.000 0.989 228 E CA 0.705 57.127 56.400 0.036 0.000 0.824 228 E CB 0.022 29.742 29.700 0.033 0.000 0.756 228 E HN 0.202 nan 8.360 nan 0.000 0.477 229 A N 0.145 123.016 122.820 0.084 0.000 2.239 229 A HA 0.187 4.401 4.320 -0.176 0.000 0.209 229 A C 1.660 179.203 177.584 -0.070 0.000 1.171 229 A CA 0.932 53.014 52.037 0.074 0.000 0.768 229 A CB -0.259 18.859 19.000 0.196 0.000 0.790 229 A HN 0.339 nan 8.150 nan 0.000 0.478 230 G N -2.870 105.878 108.800 -0.087 0.000 2.154 230 G HA2 -0.204 3.651 3.960 -0.176 0.000 0.186 230 G HA3 -0.204 3.651 3.960 -0.176 0.000 0.186 230 G C -0.148 174.550 174.900 -0.337 0.000 1.000 230 G CA 0.040 44.999 45.100 -0.235 0.000 0.664 230 G HN 0.425 nan 8.290 nan 0.000 0.513 231 Y N -0.067 120.237 120.300 0.006 0.000 2.534 231 Y HA 0.747 5.178 4.550 -0.199 0.000 0.329 231 Y C 0.845 176.754 175.900 0.016 0.000 1.154 231 Y CA -0.374 57.733 58.100 0.011 0.000 1.192 231 Y CB 1.788 40.265 38.460 0.029 0.000 1.275 231 Y HN 0.035 nan 8.280 nan 0.000 0.491 232 T N 2.698 117.367 114.554 0.192 0.000 2.795 232 T HA 0.520 4.765 4.350 -0.176 0.000 0.282 232 T C -0.553 174.228 174.700 0.135 0.000 0.980 232 T CA -0.568 61.604 62.100 0.120 0.000 1.012 232 T CB 0.015 68.926 68.868 0.072 0.000 0.936 232 T HN 0.416 nan 8.240 nan 0.000 0.457 233 I N 5.016 125.651 120.570 0.108 0.000 2.325 233 I HA 0.255 4.319 4.170 -0.176 0.000 0.291 233 I C 1.310 177.496 176.117 0.115 0.000 1.019 233 I CA -0.142 61.230 61.300 0.119 0.000 1.302 233 I CB 1.161 39.218 38.000 0.095 0.000 1.401 233 I HN 0.783 nan 8.210 nan 0.000 0.485 234 E N 4.524 124.805 120.200 0.135 0.000 2.251 234 E HA 0.093 4.337 4.350 -0.176 0.000 0.194 234 E C -0.088 176.574 176.600 0.102 0.000 0.964 234 E CA 0.516 56.988 56.400 0.120 0.000 0.868 234 E CB 0.572 30.364 29.700 0.153 0.000 0.828 234 E HN 0.631 nan 8.360 nan 0.000 0.481 235 Q N -0.314 119.558 119.800 0.120 0.000 2.345 235 Q HA 0.475 4.709 4.340 -0.176 0.000 0.275 235 Q C -1.716 174.406 176.000 0.203 0.000 1.063 235 Q CA -0.510 55.356 55.803 0.106 0.000 0.819 235 Q CB 2.622 31.374 28.738 0.023 0.000 1.356 235 Q HN -0.025 nan 8.270 nan 0.000 0.418 236 F N 1.248 121.206 119.950 0.013 0.000 2.588 236 F HA 0.403 4.821 4.527 -0.181 0.000 0.318 236 F C -1.331 174.464 175.800 -0.009 0.000 1.155 236 F CA -0.374 57.642 58.000 0.027 0.000 0.967 236 F CB 1.641 40.654 39.000 0.022 0.000 1.236 236 F HN 0.349 nan 8.300 nan 0.000 0.455 237 E N 4.660 124.575 120.200 -0.476 0.000 2.272 237 E HA 0.476 4.720 4.350 -0.176 0.000 0.269 237 E C -1.350 175.006 176.600 -0.407 0.000 0.877 237 E CA -0.770 55.449 56.400 -0.301 0.000 0.755 237 E CB 2.872 32.481 29.700 -0.151 0.000 1.192 237 E HN 0.336 nan 8.360 nan 0.000 0.422 238 V N 3.892 123.658 119.914 -0.248 0.000 2.394 238 V HA 0.371 4.386 4.120 -0.176 0.000 0.282 238 V C 0.352 176.348 176.094 -0.163 0.000 1.031 238 V CA -0.559 61.639 62.300 -0.170 0.000 0.881 238 V CB 0.966 32.681 31.823 -0.180 0.000 0.982 238 V HN 0.535 nan 8.190 nan 0.000 0.451 239 I N 3.711 124.160 120.570 -0.202 0.000 2.297 239 I HA 0.193 4.258 4.170 -0.176 0.000 0.291 239 I C 0.857 176.831 176.117 -0.237 0.000 1.033 239 I CA 0.138 61.221 61.300 -0.362 0.000 1.253 239 I CB 1.513 39.199 38.000 -0.523 0.000 1.396 239 I HN 0.564 nan 8.210 nan 0.000 0.476 240 S N 7.023 122.619 115.700 -0.173 0.000 4.120 240 S HA 0.163 4.527 4.470 -0.176 0.000 0.215 240 S C -0.242 174.299 174.600 -0.098 0.000 1.347 240 S CA -0.381 57.766 58.200 -0.089 0.000 0.889 240 S CB -0.661 62.519 63.200 -0.033 0.000 1.585 240 S HN 0.448 nan 8.310 nan 0.000 0.447 241 Q N 2.554 122.269 119.800 -0.142 0.000 2.315 241 Q HA 0.405 4.640 4.340 -0.176 0.000 0.273 241 Q C -1.309 174.589 176.000 -0.170 0.000 1.053 241 Q CA -0.731 54.987 55.803 -0.142 0.000 0.817 241 Q CB 1.808 30.439 28.738 -0.179 0.000 1.326 241 Q HN 0.412 nan 8.270 nan 0.000 0.423 242 N N 1.110 119.734 118.700 -0.127 0.000 2.417 242 N HA 0.388 5.022 4.740 -0.176 0.000 0.300 242 N C -0.542 174.892 175.510 -0.126 0.000 1.102 242 N CA -0.396 52.591 53.050 -0.105 0.000 0.886 242 N CB 0.760 39.239 38.487 -0.014 0.000 1.203 242 N HN 0.334 nan 8.380 nan 0.000 0.496 243 Y N 0.299 120.593 120.300 -0.010 0.000 2.321 243 Y HA 0.018 4.462 4.550 -0.177 0.000 0.353 243 Y C 1.546 177.435 175.900 -0.018 0.000 1.276 243 Y CA 0.390 58.480 58.100 -0.016 0.000 1.545 243 Y CB 0.334 38.802 38.460 0.013 0.000 1.377 243 Y HN 0.333 nan 8.280 nan 0.000 0.650 244 S N 0.241 116.041 115.700 0.166 0.000 2.573 244 S HA -0.030 4.334 4.470 -0.176 0.000 0.277 244 S C 1.246 175.900 174.600 0.091 0.000 1.346 244 S CA 0.009 58.260 58.200 0.085 0.000 1.034 244 S CB 0.586 63.817 63.200 0.052 0.000 0.879 244 S HN 0.747 nan 8.310 nan 0.000 0.528 245 S N 1.055 116.798 115.700 0.072 0.000 2.419 245 S HA -0.142 4.223 4.470 -0.176 0.000 0.233 245 S C 1.651 176.317 174.600 0.110 0.000 1.016 245 S CA 1.382 59.633 58.200 0.085 0.000 0.974 245 S CB -0.933 62.306 63.200 0.065 0.000 0.786 245 S HN 0.882 nan 8.310 nan 0.000 0.492 246 T N -2.455 112.151 114.554 0.086 0.000 3.129 246 T HA 0.176 4.421 4.350 -0.176 0.000 0.251 246 T C 1.299 176.067 174.700 0.113 0.000 1.117 246 T CA 0.797 62.951 62.100 0.090 0.000 1.034 246 T CB -0.234 68.664 68.868 0.050 0.000 0.968 246 T HN 0.399 nan 8.240 nan 0.000 0.526 247 T N 0.451 115.070 114.554 0.108 0.000 3.056 247 T HA 0.392 4.637 4.350 -0.176 0.000 0.241 247 T C 0.513 175.287 174.700 0.123 0.000 1.006 247 T CA 0.166 62.314 62.100 0.079 0.000 1.115 247 T CB 0.340 69.180 68.868 -0.047 0.000 0.939 247 T HN 0.442 nan 8.240 nan 0.000 0.462 248 S N 1.001 116.724 115.700 0.039 0.000 2.595 248 S HA 0.356 4.721 4.470 -0.176 0.000 0.270 248 S C -1.484 172.960 174.600 -0.260 0.000 1.145 248 S CA -0.744 57.315 58.200 -0.235 0.000 0.825 248 S CB 1.049 64.227 63.200 -0.036 0.000 1.107 248 S HN 0.317 nan 8.310 nan 0.000 0.461 249 N N 1.978 120.392 118.700 -0.477 0.000 2.328 249 N HA 0.105 4.739 4.740 -0.176 0.000 0.247 249 N C -0.148 175.335 175.510 -0.044 0.000 1.165 249 N CA -0.534 52.415 53.050 -0.168 0.000 0.873 249 N CB -0.591 37.838 38.487 -0.098 0.000 1.125 249 N HN 0.668 nan 8.380 nan 0.000 0.513 250 N N 0.831 119.540 118.700 0.016 0.000 2.381 250 N HA -0.058 4.576 4.740 -0.176 0.000 0.241 250 N C -0.695 174.852 175.510 0.061 0.000 1.279 250 N CA 0.460 53.556 53.050 0.077 0.000 0.896 250 N CB 0.676 39.261 38.487 0.164 0.000 1.118 250 N HN 0.049 nan 8.380 nan 0.000 0.438 251 E N 0.173 120.414 120.200 0.068 0.000 3.037 251 E HA 0.363 4.607 4.350 -0.176 0.000 0.220 251 E C 0.426 177.064 176.600 0.063 0.000 1.142 251 E CA -0.365 56.070 56.400 0.059 0.000 0.888 251 E CB 0.182 29.923 29.700 0.069 0.000 1.329 251 E HN 0.925 nan 8.360 nan 0.000 0.409 252 G N 0.988 109.798 108.800 0.017 0.000 2.728 252 G HA2 -0.177 3.677 3.960 -0.176 0.000 0.294 252 G HA3 -0.177 3.677 3.960 -0.176 0.000 0.294 252 G C -0.913 173.984 174.900 -0.005 0.000 1.342 252 G CA -0.747 44.343 45.100 -0.017 0.000 0.866 252 G HN 0.236 nan 8.290 nan 0.000 0.534 253 L N -0.738 120.457 121.223 -0.046 0.000 2.322 253 L HA 0.953 5.187 4.340 -0.176 0.000 0.252 253 L C 0.071 176.943 176.870 0.004 0.000 1.055 253 L CA -0.848 53.967 54.840 -0.042 0.000 0.849 253 L CB 2.015 43.975 42.059 -0.164 0.000 1.446 253 L HN 1.007 nan 8.230 nan 0.000 0.416 254 F N -1.528 118.367 119.950 -0.093 0.000 2.611 254 F HA 0.932 5.352 4.527 -0.180 0.000 0.324 254 F C -0.455 175.206 175.800 -0.231 0.000 1.061 254 F CA -0.901 56.949 58.000 -0.251 0.000 0.954 254 F CB 1.862 40.672 39.000 -0.317 0.000 1.301 254 F HN 0.377 nan 8.300 nan 0.000 0.482 255 S N 2.288 117.845 115.700 -0.239 0.000 2.526 255 S HA 0.873 5.237 4.470 -0.176 0.000 0.293 255 S C -1.270 173.268 174.600 -0.103 0.000 1.092 255 S CA -0.650 57.442 58.200 -0.181 0.000 0.980 255 S CB 1.776 64.889 63.200 -0.146 0.000 1.048 255 S HN 1.360 nan 8.310 nan 0.000 0.483 256 L N -0.110 121.154 121.223 0.068 0.000 2.415 256 L HA 0.963 5.198 4.340 -0.176 0.000 0.256 256 L C -1.655 175.262 176.870 0.077 0.000 1.010 256 L CA -0.961 53.963 54.840 0.141 0.000 0.826 256 L CB 1.522 43.831 42.059 0.418 0.000 1.405 256 L HN 0.487 nan 8.230 nan 0.000 0.410 257 V N 1.267 121.233 119.914 0.087 0.000 2.444 257 V HA 0.908 4.923 4.120 -0.176 0.000 0.294 257 V C 0.501 176.675 176.094 0.132 0.000 1.022 257 V CA 0.159 62.494 62.300 0.059 0.000 0.850 257 V CB 1.049 32.867 31.823 -0.008 0.000 0.992 257 V HN 1.154 nan 8.190 nan 0.000 0.426 258 G N 3.274 112.145 108.800 0.118 0.000 2.568 258 G HA2 0.786 4.641 3.960 -0.176 0.000 0.313 258 G HA3 0.786 4.641 3.960 -0.176 0.000 0.313 258 G C -1.169 173.845 174.900 0.191 0.000 1.227 258 G CA -0.911 44.266 45.100 0.129 0.000 0.979 258 G HN 0.631 nan 8.290 nan 0.000 0.486 259 R N -0.060 120.559 120.500 0.197 0.000 2.575 259 R HA 0.439 4.674 4.340 -0.176 0.000 0.293 259 R C -0.440 175.966 176.300 0.177 0.000 0.983 259 R CA -0.773 55.389 56.100 0.104 0.000 0.887 259 R CB 1.487 31.789 30.300 0.004 0.000 1.184 259 R HN 0.470 nan 8.270 nan 0.000 0.445 260 K N 4.966 125.446 120.400 0.134 0.000 2.298 260 K HA 0.318 4.533 4.320 -0.176 0.000 0.280 260 K C -2.135 174.436 176.600 -0.048 0.000 1.032 260 K CA -1.718 54.586 56.287 0.027 0.000 0.958 260 K CB 0.741 33.248 32.500 0.012 0.000 0.978 260 K HN 0.383 nan 8.250 nan 0.000 0.472 261 P HA -0.043 nan 4.420 nan 0.000 0.269 261 P C -0.259 177.005 177.300 -0.060 0.000 1.211 261 P CA -0.106 62.958 63.100 -0.060 0.000 0.781 261 P CB 0.557 32.219 31.700 -0.064 0.000 0.877 262 G N 0.000 108.770 108.800 -0.051 0.000 5.446 262 G HA2 0.000 3.855 3.960 -0.176 0.000 0.244 262 G HA3 0.000 3.855 3.960 -0.176 0.000 0.244 262 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925