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 3gg0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTTLIYRSQ VHPDRPPVDL DALVHRASSK NLPLGITGIL LFNGLQFFQV DATA SEQUENCE LEGTEEALES LFSEIQSDPR HRDVVELMRD YSAYRRFHGT GMRILDLRLF DATA SEQUENCE ETDGALEEIL RFSTFGVTEP VNDRMFRLLS AFIADGGRYC LPEPLQPSRW DATA SEQUENCE MMMXXXXXXA PQHLPGQPCQ FALQAIVEPA KKRVSSFEAL IRSPTGGSPV DATA SEQUENCE EMFAAIAAED RYRFDLESKA YAFALAGQLP LGKHQLAINL LPGSLYHHPD DATA SEQUENCE AVGWLMDSLL AAGLRPDQVL IEVTETEVIT CFDQFRKVLK ALRVAGMKLA DATA SEQUENCE IDDFGAGYSG LSLLTRFQPD KIKVDAELVR DIHISGTKQA IVASVVRCCE DATA SEQUENCE DLGITVVAEG VETLEEWCWL QSVGIRLFQG FLFSRPCLNG IGEICWPVAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 L N 1.865 123.147 121.223 0.098 0.000 2.416 2 L HA 0.707 5.028 4.340 -0.031 0.000 0.272 2 L C -0.638 176.287 176.870 0.092 0.000 1.161 2 L CA 1.510 56.394 54.840 0.075 0.000 0.845 2 L CB 1.268 43.358 42.059 0.050 0.000 1.119 2 L HN 0.864 nan 8.230 nan 0.000 0.464 3 T N 2.536 117.098 114.554 0.013 0.000 2.906 3 T HA 0.542 4.873 4.350 -0.031 0.000 0.295 3 T C -0.615 174.034 174.700 -0.086 0.000 1.061 3 T CA -0.584 61.476 62.100 -0.067 0.000 1.000 3 T CB 1.638 70.429 68.868 -0.127 0.000 1.103 3 T HN 0.592 nan 8.240 nan 0.000 0.486 4 T N 2.550 117.032 114.554 -0.120 0.000 2.859 4 T HA 0.684 5.015 4.350 -0.031 0.000 0.281 4 T C -1.087 173.516 174.700 -0.162 0.000 1.005 4 T CA -0.614 61.419 62.100 -0.112 0.000 1.025 4 T CB 1.141 69.958 68.868 -0.084 0.000 0.977 4 T HN 0.375 nan 8.240 nan 0.000 0.458 5 L N 4.049 125.171 121.223 -0.169 0.000 2.446 5 L HA 0.638 4.959 4.340 -0.031 0.000 0.268 5 L C -1.581 175.154 176.870 -0.225 0.000 0.975 5 L CA -0.441 54.253 54.840 -0.243 0.000 0.848 5 L CB 0.810 42.680 42.059 -0.316 0.000 1.225 5 L HN 0.659 nan 8.230 nan 0.000 0.410 6 I N 5.820 126.242 120.570 -0.247 0.000 2.433 6 I HA 0.500 4.651 4.170 -0.031 0.000 0.292 6 I C -0.985 174.951 176.117 -0.303 0.000 1.001 6 I CA -0.780 60.316 61.300 -0.340 0.000 1.119 6 I CB 1.588 39.398 38.000 -0.316 0.000 1.289 6 I HN 0.682 nan 8.210 nan 0.000 0.438 7 Y N 4.752 124.774 120.300 -0.463 0.000 2.638 7 Y HA 0.816 5.343 4.550 -0.038 0.000 0.339 7 Y C -0.981 174.683 175.900 -0.393 0.000 1.084 7 Y CA -1.453 56.462 58.100 -0.308 0.000 1.068 7 Y CB 1.216 39.645 38.460 -0.052 0.000 1.294 7 Y HN 0.601 nan 8.280 nan 0.000 0.480 8 R N 1.025 121.511 120.500 -0.023 0.000 2.854 8 R HA 0.933 5.254 4.340 -0.031 0.000 0.271 8 R C -1.272 175.238 176.300 0.350 0.000 0.994 8 R CA -0.479 55.659 56.100 0.064 0.000 0.945 8 R CB 2.132 32.548 30.300 0.194 0.000 1.194 8 R HN 1.081 nan 8.270 nan 0.000 0.476 9 S N -0.043 115.899 115.700 0.402 0.000 2.688 9 S HA 0.347 4.799 4.470 -0.031 0.000 0.275 9 S C -1.274 173.561 174.600 0.392 0.000 1.175 9 S CA -0.998 57.422 58.200 0.366 0.000 0.818 9 S CB 1.910 65.298 63.200 0.313 0.000 1.157 9 S HN 0.770 nan 8.310 nan 0.000 0.482 10 Q N 1.038 121.013 119.800 0.292 0.000 2.347 10 Q HA 0.600 4.922 4.340 -0.031 0.000 0.271 10 Q C -0.655 175.462 176.000 0.195 0.000 1.064 10 Q CA -1.018 54.923 55.803 0.230 0.000 0.800 10 Q CB 2.070 30.894 28.738 0.145 0.000 1.304 10 Q HN 0.933 nan 8.270 nan 0.000 0.438 11 V N 0.753 120.798 119.914 0.217 0.000 3.003 11 V HA 0.318 4.419 4.120 -0.031 0.000 0.305 11 V C -0.138 175.986 176.094 0.050 0.000 1.078 11 V CA -0.357 62.070 62.300 0.211 0.000 1.083 11 V CB 0.897 32.886 31.823 0.277 0.000 1.039 11 V HN 0.783 nan 8.190 nan 0.000 0.481 12 H N 4.443 123.625 119.070 0.187 0.000 2.878 12 H HA 0.237 4.774 4.556 -0.031 0.000 0.290 12 H C -1.607 173.787 175.328 0.110 0.000 1.065 12 H CA -1.130 54.997 56.048 0.132 0.000 1.477 12 H CB 1.349 31.180 29.762 0.116 0.000 1.484 12 H HN 0.632 nan 8.280 nan 0.000 0.504 13 P HA -0.101 nan 4.420 nan 0.000 0.222 13 P C 1.144 178.509 177.300 0.109 0.000 1.153 13 P CA 0.542 63.712 63.100 0.117 0.000 0.798 13 P CB 0.643 32.388 31.700 0.075 0.000 0.796 14 D N 0.275 120.748 120.400 0.122 0.000 2.097 14 D HA -0.066 4.555 4.640 -0.031 0.000 0.195 14 D C 1.056 177.405 176.300 0.080 0.000 0.989 14 D CA 0.815 54.868 54.000 0.088 0.000 0.827 14 D CB -0.029 40.822 40.800 0.084 0.000 0.966 14 D HN 0.159 nan 8.370 nan 0.000 0.456 15 R N 0.486 121.049 120.500 0.105 0.000 2.649 15 R HA 0.317 4.638 4.340 -0.031 0.000 0.270 15 R C -2.114 174.238 176.300 0.087 0.000 1.105 15 R CA -1.314 54.833 56.100 0.079 0.000 1.193 15 R CB -0.378 29.964 30.300 0.071 0.000 1.120 15 R HN 0.033 nan 8.270 nan 0.000 0.561 16 P HA 0.020 nan 4.420 nan 0.000 0.267 16 P C -2.251 175.105 177.300 0.092 0.000 1.200 16 P CA -0.728 62.413 63.100 0.068 0.000 0.772 16 P CB -0.166 31.564 31.700 0.051 0.000 0.855 17 P HA -0.018 nan 4.420 nan 0.000 0.266 17 P C -0.569 176.791 177.300 0.101 0.000 1.195 17 P CA 0.187 63.358 63.100 0.117 0.000 0.768 17 P CB 0.249 32.016 31.700 0.112 0.000 0.838 18 V N 2.826 122.805 119.914 0.108 0.000 2.555 18 V HA -0.010 4.091 4.120 -0.031 0.000 0.286 18 V C 1.002 177.122 176.094 0.044 0.000 1.044 18 V CA -0.042 62.305 62.300 0.078 0.000 1.026 18 V CB 0.284 32.170 31.823 0.106 0.000 0.981 18 V HN 0.545 nan 8.190 nan 0.000 0.480 19 D N 4.050 124.471 120.400 0.034 0.000 2.357 19 D HA 0.074 4.695 4.640 -0.031 0.000 0.265 19 D C 0.936 177.245 176.300 0.014 0.000 1.334 19 D CA 0.341 54.357 54.000 0.026 0.000 0.984 19 D CB 0.539 41.351 40.800 0.020 0.000 1.077 19 D HN 0.485 nan 8.370 nan 0.000 0.514 20 L N 2.550 123.783 121.223 0.016 0.000 2.156 20 L HA -0.054 4.267 4.340 -0.031 0.000 0.208 20 L C 1.895 178.785 176.870 0.033 0.000 1.095 20 L CA 0.639 55.482 54.840 0.006 0.000 0.770 20 L CB -0.190 41.873 42.059 0.007 0.000 0.914 20 L HN 0.347 nan 8.230 nan 0.000 0.439 21 D N 0.513 120.950 120.400 0.062 0.000 2.097 21 D HA -0.187 4.434 4.640 -0.031 0.000 0.195 21 D C 2.201 178.595 176.300 0.157 0.000 0.989 21 D CA 1.422 55.495 54.000 0.121 0.000 0.827 21 D CB 0.178 41.043 40.800 0.109 0.000 0.966 21 D HN 0.216 nan 8.370 nan 0.000 0.456 22 A N -0.051 122.812 122.820 0.072 0.000 1.898 22 A HA -0.050 4.252 4.320 -0.031 0.000 0.216 22 A C 2.184 179.790 177.584 0.038 0.000 1.181 22 A CA 1.265 53.330 52.037 0.046 0.000 0.620 22 A CB -0.948 18.056 19.000 0.007 0.000 0.819 22 A HN 0.397 nan 8.150 nan 0.000 0.442 23 L N -0.430 120.794 121.223 0.001 0.000 1.989 23 L HA -0.130 4.191 4.340 -0.031 0.000 0.211 23 L C 2.391 179.234 176.870 -0.045 0.000 1.071 23 L CA 2.291 57.100 54.840 -0.052 0.000 0.749 23 L CB -0.474 41.524 42.059 -0.102 0.000 0.890 23 L HN 0.171 nan 8.230 nan 0.000 0.431 24 V N -1.308 118.591 119.914 -0.026 0.000 2.548 24 V HA -0.267 3.835 4.120 -0.031 0.000 0.249 24 V C 2.333 178.379 176.094 -0.080 0.000 1.055 24 V CA 1.862 64.121 62.300 -0.067 0.000 1.065 24 V CB -0.463 31.312 31.823 -0.080 0.000 0.681 24 V HN 0.680 nan 8.190 nan 0.000 0.462 25 H N -0.041 119.006 119.070 -0.038 0.000 2.326 25 H HA -0.013 4.525 4.556 -0.031 0.000 0.301 25 H C 2.535 177.842 175.328 -0.034 0.000 1.081 25 H CA 2.124 58.154 56.048 -0.030 0.000 1.334 25 H CB 0.058 29.807 29.762 -0.022 0.000 1.385 25 H HN 0.276 nan 8.280 nan 0.000 0.504 26 R N -0.133 120.422 120.500 0.092 0.000 2.148 26 R HA 0.026 4.347 4.340 -0.031 0.000 0.223 26 R C 2.359 178.655 176.300 -0.007 0.000 1.088 26 R CA 0.686 56.804 56.100 0.031 0.000 0.985 26 R CB 0.032 30.337 30.300 0.009 0.000 0.880 26 R HN 0.267 nan 8.270 nan 0.000 0.451 27 A N 1.016 123.818 122.820 -0.029 0.000 1.841 27 A HA -0.192 4.109 4.320 -0.031 0.000 0.214 27 A C 2.185 179.740 177.584 -0.048 0.000 1.195 27 A CA 1.966 53.972 52.037 -0.052 0.000 0.611 27 A CB -0.725 18.227 19.000 -0.080 0.000 0.835 27 A HN 0.406 nan 8.150 nan 0.000 0.443 28 S N -0.747 114.917 115.700 -0.060 0.000 2.423 28 S HA -0.124 4.327 4.470 -0.031 0.000 0.231 28 S C 2.091 176.670 174.600 -0.034 0.000 1.014 28 S CA 1.714 59.877 58.200 -0.063 0.000 0.965 28 S CB -0.596 62.544 63.200 -0.099 0.000 0.785 28 S HN 0.589 nan 8.310 nan 0.000 0.495 29 S N 1.300 116.992 115.700 -0.014 0.000 2.395 29 S HA 0.042 4.493 4.470 -0.031 0.000 0.225 29 S C 1.921 176.520 174.600 -0.002 0.000 1.027 29 S CA 1.065 59.266 58.200 0.003 0.000 0.965 29 S CB -0.401 62.814 63.200 0.026 0.000 0.812 29 S HN 0.656 nan 8.310 nan 0.000 0.482 30 K N 0.273 120.667 120.400 -0.008 0.000 2.186 30 K HA 0.052 4.354 4.320 -0.031 0.000 0.202 30 K C 1.531 178.123 176.600 -0.012 0.000 1.052 30 K CA 0.980 57.261 56.287 -0.010 0.000 0.965 30 K CB -0.126 32.365 32.500 -0.015 0.000 0.746 30 K HN 0.261 nan 8.250 nan 0.000 0.457 31 N N 1.269 119.958 118.700 -0.019 0.000 2.270 31 N HA -0.139 4.583 4.740 -0.031 0.000 0.181 31 N C 1.564 177.067 175.510 -0.012 0.000 1.016 31 N CA 0.575 53.613 53.050 -0.019 0.000 0.870 31 N CB -0.192 38.276 38.487 -0.032 0.000 0.979 31 N HN 0.116 nan 8.380 nan 0.000 0.431 32 L N 1.691 122.908 121.223 -0.010 0.000 2.012 32 L HA -0.033 4.289 4.340 -0.031 0.000 0.210 32 L C -0.990 175.882 176.870 0.003 0.000 1.073 32 L CA 1.927 56.765 54.840 -0.003 0.000 0.748 32 L CB -1.553 40.505 42.059 -0.002 0.000 0.891 32 L HN 0.105 nan 8.230 nan 0.000 0.431 33 P HA -0.048 nan 4.420 nan 0.000 0.225 33 P C 1.737 179.039 177.300 0.004 0.000 1.156 33 P CA 1.137 64.240 63.100 0.004 0.000 0.787 33 P CB 0.024 31.726 31.700 0.003 0.000 0.802 34 L N -2.220 119.004 121.223 0.002 0.000 2.567 34 L HA 0.288 4.609 4.340 -0.031 0.000 0.225 34 L C 1.148 178.021 176.870 0.005 0.000 1.119 34 L CA 0.542 55.383 54.840 0.003 0.000 0.871 34 L CB -0.831 41.227 42.059 -0.001 0.000 1.036 34 L HN 0.084 nan 8.230 nan 0.000 0.459 35 G N 1.722 110.525 108.800 0.006 0.000 2.212 35 G HA2 -0.262 3.680 3.960 -0.031 0.000 0.255 35 G HA3 -0.262 3.680 3.960 -0.031 0.000 0.255 35 G C -0.113 174.791 174.900 0.008 0.000 1.062 35 G CA -0.200 44.906 45.100 0.011 0.000 0.815 35 G HN 0.298 nan 8.290 nan 0.000 0.497 36 I N 1.644 122.214 120.570 -0.000 0.000 2.362 36 I HA 0.506 4.658 4.170 -0.031 0.000 0.289 36 I C 0.943 177.051 176.117 -0.015 0.000 0.994 36 I CA -0.222 61.073 61.300 -0.009 0.000 1.158 36 I CB 1.653 39.643 38.000 -0.016 0.000 1.315 36 I HN 0.322 nan 8.210 nan 0.000 0.451 37 T N 1.849 116.397 114.554 -0.011 0.000 2.870 37 T HA 0.986 5.317 4.350 -0.031 0.000 0.277 37 T C 0.177 174.838 174.700 -0.064 0.000 1.000 37 T CA -0.286 61.806 62.100 -0.014 0.000 0.982 37 T CB 2.209 71.103 68.868 0.043 0.000 1.249 37 T HN 0.943 nan 8.240 nan 0.000 0.589 38 G N -0.413 108.308 108.800 -0.132 0.000 2.260 38 G HA2 0.349 4.290 3.960 -0.031 0.000 0.250 38 G HA3 0.349 4.290 3.960 -0.031 0.000 0.250 38 G C -1.800 172.641 174.900 -0.765 0.000 1.340 38 G CA -0.303 44.564 45.100 -0.389 0.000 1.056 38 G HN 1.163 nan 8.290 nan 0.000 0.471 39 I N -0.798 119.353 120.570 -0.700 0.000 2.908 39 I HA 0.679 4.830 4.170 -0.031 0.000 0.300 39 I C -1.967 173.988 176.117 -0.270 0.000 1.385 39 I CA -1.040 59.911 61.300 -0.582 0.000 1.004 39 I CB 2.131 39.614 38.000 -0.862 0.000 1.309 39 I HN 0.836 nan 8.210 nan 0.000 0.449 40 L N 6.495 127.641 121.223 -0.129 0.000 2.406 40 L HA 0.629 4.950 4.340 -0.031 0.000 0.272 40 L C -1.845 175.101 176.870 0.127 0.000 0.980 40 L CA -0.267 54.567 54.840 -0.011 0.000 0.831 40 L CB 1.579 43.627 42.059 -0.019 0.000 1.253 40 L HN 0.436 nan 8.230 nan 0.000 0.406 41 L N 5.140 126.481 121.223 0.197 0.000 2.331 41 L HA 0.639 4.960 4.340 -0.031 0.000 0.275 41 L C -1.044 176.115 176.870 0.481 0.000 1.022 41 L CA -0.071 54.941 54.840 0.286 0.000 0.812 41 L CB 1.603 43.784 42.059 0.203 0.000 1.257 41 L HN 0.570 nan 8.230 nan 0.000 0.435 42 F N 2.097 122.207 119.950 0.266 0.000 2.588 42 F HA 0.348 4.855 4.527 -0.033 0.000 0.318 42 F C 0.153 176.028 175.800 0.124 0.000 1.155 42 F CA -1.048 57.039 58.000 0.144 0.000 0.967 42 F CB 1.411 40.434 39.000 0.039 0.000 1.236 42 F HN 0.596 nan 8.300 nan 0.000 0.455 43 N N 2.526 120.958 118.700 -0.446 0.000 2.205 43 N HA 0.371 5.092 4.740 -0.031 0.000 0.201 43 N C 1.051 176.142 175.510 -0.698 0.000 1.128 43 N CA 0.576 53.357 53.050 -0.449 0.000 0.867 43 N CB 1.041 39.329 38.487 -0.332 0.000 0.996 43 N HN 0.971 nan 8.380 nan 0.000 0.503 44 G N 0.150 108.058 108.800 -1.487 0.000 2.436 44 G HA2 -0.221 3.720 3.960 -0.031 0.000 0.204 44 G HA3 -0.221 3.720 3.960 -0.031 0.000 0.204 44 G C 0.540 175.079 174.900 -0.600 0.000 1.026 44 G CA 0.276 44.773 45.100 -1.005 0.000 0.658 44 G HN 0.235 nan 8.290 nan 0.000 0.499 45 L N 0.165 121.128 121.223 -0.434 0.000 2.717 45 L HA 0.450 4.771 4.340 -0.031 0.000 0.239 45 L C 0.904 177.772 176.870 -0.004 0.000 1.086 45 L CA 0.369 55.136 54.840 -0.122 0.000 0.897 45 L CB 0.667 42.680 42.059 -0.077 0.000 1.214 45 L HN 0.228 nan 8.230 nan 0.000 0.508 46 Q N -0.562 119.213 119.800 -0.042 0.000 2.372 46 Q HA 0.480 4.802 4.340 -0.031 0.000 0.273 46 Q C -1.546 174.664 176.000 0.350 0.000 1.078 46 Q CA -0.590 55.355 55.803 0.236 0.000 0.806 46 Q CB 2.894 31.859 28.738 0.378 0.000 1.332 46 Q HN -0.140 nan 8.270 nan 0.000 0.435 47 F N 1.345 121.604 119.950 0.515 0.000 2.399 47 F HA 0.604 5.112 4.527 -0.032 0.000 0.328 47 F C -0.502 175.319 175.800 0.034 0.000 1.084 47 F CA -0.716 57.504 58.000 0.367 0.000 1.053 47 F CB 0.990 40.175 39.000 0.308 0.000 1.209 47 F HN 0.429 nan 8.300 nan 0.000 0.502 48 F N 2.760 122.586 119.950 -0.206 0.000 2.730 48 F HA 0.363 4.873 4.527 -0.028 0.000 0.335 48 F C -1.120 174.369 175.800 -0.518 0.000 1.212 48 F CA -0.364 57.223 58.000 -0.689 0.000 1.016 48 F CB 1.185 39.216 39.000 -1.615 0.000 1.290 48 F HN 0.463 nan 8.300 nan 0.000 0.495 49 Q N 5.395 124.629 119.800 -0.942 0.000 2.340 49 Q HA 0.711 5.033 4.340 -0.031 0.000 0.268 49 Q C -1.867 173.742 176.000 -0.651 0.000 1.031 49 Q CA -0.860 54.542 55.803 -0.669 0.000 0.804 49 Q CB 2.342 30.714 28.738 -0.609 0.000 1.286 49 Q HN 0.563 nan 8.270 nan 0.000 0.448 50 V N 5.324 125.031 119.914 -0.346 0.000 2.439 50 V HA 0.450 4.552 4.120 -0.031 0.000 0.282 50 V C -0.315 175.665 176.094 -0.191 0.000 1.039 50 V CA -0.532 61.629 62.300 -0.232 0.000 0.913 50 V CB 1.245 33.024 31.823 -0.073 0.000 0.983 50 V HN 0.721 nan 8.190 nan 0.000 0.460 51 L N 4.936 126.080 121.223 -0.132 0.000 2.381 51 L HA 0.609 4.931 4.340 -0.031 0.000 0.274 51 L C -0.303 176.526 176.870 -0.067 0.000 0.988 51 L CA -0.384 54.402 54.840 -0.090 0.000 0.824 51 L CB 2.103 44.128 42.059 -0.057 0.000 1.263 51 L HN 0.632 nan 8.230 nan 0.000 0.410 52 E N 2.034 122.210 120.200 -0.041 0.000 2.187 52 E HA 0.795 5.126 4.350 -0.031 0.000 0.268 52 E C -0.228 176.362 176.600 -0.017 0.000 0.896 52 E CA -0.630 55.755 56.400 -0.024 0.000 0.766 52 E CB 2.763 32.467 29.700 0.007 0.000 1.142 52 E HN 0.756 nan 8.360 nan 0.000 0.408 53 G N 1.010 109.800 108.800 -0.018 0.000 2.325 53 G HA2 0.172 4.113 3.960 -0.031 0.000 0.295 53 G HA3 0.172 4.113 3.960 -0.031 0.000 0.295 53 G C -0.577 174.323 174.900 -0.000 0.000 1.274 53 G CA -0.450 44.647 45.100 -0.005 0.000 0.857 53 G HN 0.488 nan 8.290 nan 0.000 0.499 54 T N -1.675 112.884 114.554 0.008 0.000 2.860 54 T HA 0.382 4.713 4.350 -0.031 0.000 0.299 54 T C 1.138 175.841 174.700 0.006 0.000 1.045 54 T CA 0.787 62.899 62.100 0.020 0.000 1.071 54 T CB 1.974 70.857 68.868 0.024 0.000 0.985 54 T HN 0.688 nan 8.240 nan 0.000 0.537 55 E N 0.682 120.895 120.200 0.021 0.000 2.077 55 E HA -0.205 4.127 4.350 -0.031 0.000 0.193 55 E C 1.861 178.458 176.600 -0.006 0.000 0.989 55 E CA 1.552 57.948 56.400 -0.006 0.000 0.800 55 E CB -0.022 29.700 29.700 0.037 0.000 0.746 55 E HN 0.864 nan 8.360 nan 0.000 0.452 56 E N -0.032 120.175 120.200 0.011 0.000 2.152 56 E HA -0.124 4.207 4.350 -0.031 0.000 0.192 56 E C 1.954 178.557 176.600 0.006 0.000 0.983 56 E CA 0.739 57.145 56.400 0.010 0.000 0.818 56 E CB -0.040 29.669 29.700 0.015 0.000 0.758 56 E HN 0.286 nan 8.360 nan 0.000 0.467 57 A N 1.319 124.141 122.820 0.004 0.000 1.873 57 A HA -0.104 4.197 4.320 -0.031 0.000 0.215 57 A C 2.179 179.764 177.584 0.001 0.000 1.186 57 A CA 0.878 52.917 52.037 0.002 0.000 0.616 57 A CB -0.524 18.477 19.000 0.001 0.000 0.823 57 A HN 0.120 nan 8.150 nan 0.000 0.442 58 L N -0.807 120.408 121.223 -0.013 0.000 2.141 58 L HA -0.159 4.162 4.340 -0.031 0.000 0.209 58 L C 2.533 179.407 176.870 0.006 0.000 1.094 58 L CA 1.304 56.130 54.840 -0.023 0.000 0.763 58 L CB -0.593 41.421 42.059 -0.074 0.000 0.908 58 L HN 0.497 nan 8.230 nan 0.000 0.437 59 E N -0.410 119.794 120.200 0.006 0.000 2.051 59 E HA -0.218 4.114 4.350 -0.031 0.000 0.192 59 E C 2.358 178.994 176.600 0.060 0.000 0.991 59 E CA 1.486 57.911 56.400 0.041 0.000 0.799 59 E CB -0.035 29.675 29.700 0.017 0.000 0.748 59 E HN 0.261 nan 8.360 nan 0.000 0.449 60 S N 0.536 116.255 115.700 0.031 0.000 2.368 60 S HA -0.143 4.309 4.470 -0.031 0.000 0.225 60 S C 1.961 176.574 174.600 0.022 0.000 1.030 60 S CA 0.762 58.974 58.200 0.019 0.000 0.999 60 S CB -0.110 63.095 63.200 0.009 0.000 0.844 60 S HN 0.164 nan 8.310 nan 0.000 0.459 61 L N 0.632 121.878 121.223 0.037 0.000 2.056 61 L HA 0.199 4.521 4.340 -0.031 0.000 0.207 61 L C 1.925 178.839 176.870 0.074 0.000 1.078 61 L CA 1.781 56.644 54.840 0.039 0.000 0.749 61 L CB -1.054 41.028 42.059 0.037 0.000 0.901 61 L HN 0.497 nan 8.230 nan 0.000 0.433 62 F N -0.789 119.106 119.950 -0.093 0.000 2.216 62 F HA -0.232 4.285 4.527 -0.016 0.000 0.300 62 F C 2.435 178.159 175.800 -0.128 0.000 1.085 62 F CA 1.186 59.102 58.000 -0.140 0.000 1.326 62 F CB 0.081 38.996 39.000 -0.141 0.000 1.027 62 F HN 0.094 nan 8.300 nan 0.000 0.497 63 S N 0.312 115.974 115.700 -0.064 0.000 2.353 63 S HA -0.266 4.185 4.470 -0.031 0.000 0.222 63 S C 1.696 176.206 174.600 -0.150 0.000 1.035 63 S CA 1.921 60.042 58.200 -0.131 0.000 1.025 63 S CB -0.355 62.813 63.200 -0.054 0.000 0.902 63 S HN 0.475 nan 8.310 nan 0.000 0.440 64 E N 0.553 120.696 120.200 -0.095 0.000 2.072 64 E HA -0.044 4.288 4.350 -0.031 0.000 0.191 64 E C 2.011 178.546 176.600 -0.108 0.000 0.985 64 E CA 0.962 57.312 56.400 -0.084 0.000 0.801 64 E CB -0.190 29.477 29.700 -0.054 0.000 0.750 64 E HN 0.461 nan 8.360 nan 0.000 0.452 65 I N 0.945 121.431 120.570 -0.139 0.000 2.315 65 I HA -0.286 3.866 4.170 -0.031 0.000 0.248 65 I C 2.276 178.306 176.117 -0.146 0.000 1.117 65 I CA 1.190 62.405 61.300 -0.141 0.000 1.404 65 I CB -0.226 37.685 38.000 -0.147 0.000 1.071 65 I HN 0.156 nan 8.210 nan 0.000 0.419 66 Q N -0.427 119.125 119.800 -0.413 0.000 2.297 66 Q HA -0.122 4.200 4.340 -0.031 0.000 0.204 66 Q C 2.171 178.057 176.000 -0.190 0.000 0.962 66 Q CA 1.064 56.607 55.803 -0.433 0.000 0.879 66 Q CB 0.063 28.417 28.738 -0.640 0.000 0.947 66 Q HN 0.270 nan 8.270 nan 0.000 0.462 67 S N 0.238 115.862 115.700 -0.127 0.000 2.558 67 S HA -0.033 4.418 4.470 -0.031 0.000 0.217 67 S C 0.191 174.792 174.600 0.001 0.000 0.975 67 S CA -0.159 58.005 58.200 -0.059 0.000 0.912 67 S CB 0.126 63.287 63.200 -0.064 0.000 0.776 67 S HN 0.265 nan 8.310 nan 0.000 0.526 68 D N 2.364 122.787 120.400 0.039 0.000 2.383 68 D HA 0.089 4.710 4.640 -0.031 0.000 0.252 68 D C -1.587 174.810 176.300 0.161 0.000 1.166 68 D CA -1.508 52.526 54.000 0.057 0.000 0.879 68 D CB 1.561 42.335 40.800 -0.044 0.000 1.164 68 D HN 0.158 nan 8.370 nan 0.000 0.462 69 P HA -0.003 nan 4.420 nan 0.000 0.237 69 P C 0.939 178.365 177.300 0.210 0.000 1.178 69 P CA 0.361 63.544 63.100 0.139 0.000 0.766 69 P CB 0.394 32.123 31.700 0.048 0.000 0.876 70 R N -0.591 120.008 120.500 0.165 0.000 2.276 70 R HA 0.018 4.339 4.340 -0.031 0.000 0.203 70 R C 1.085 177.599 176.300 0.357 0.000 1.017 70 R CA 0.501 56.709 56.100 0.179 0.000 1.010 70 R CB -0.301 30.006 30.300 0.012 0.000 0.900 70 R HN 0.582 nan 8.270 nan 0.000 0.469 71 H N -2.055 117.154 119.070 0.232 0.000 2.966 71 H HA 0.548 5.085 4.556 -0.032 0.000 0.330 71 H C -0.935 174.456 175.328 0.106 0.000 1.292 71 H CA -1.558 54.607 56.048 0.195 0.000 1.127 71 H CB 1.395 31.314 29.762 0.261 0.000 1.863 71 H HN -0.113 nan 8.280 nan 0.000 0.543 72 R N -0.661 119.807 120.500 -0.052 0.000 2.846 72 R HA 0.304 4.625 4.340 -0.031 0.000 0.263 72 R C -1.331 174.932 176.300 -0.061 0.000 1.080 72 R CA -0.641 55.398 56.100 -0.102 0.000 0.961 72 R CB 0.614 30.830 30.300 -0.139 0.000 1.231 72 R HN 0.682 nan 8.270 nan 0.000 0.465 73 D N 0.053 120.485 120.400 0.052 0.000 2.697 73 D HA -0.111 4.510 4.640 -0.031 0.000 0.238 73 D C -0.459 175.904 176.300 0.104 0.000 1.152 73 D CA 0.789 54.914 54.000 0.207 0.000 0.666 73 D CB -1.135 39.890 40.800 0.375 0.000 1.037 73 D HN 0.328 nan 8.370 nan 0.000 0.423 74 V N 0.686 120.555 119.914 -0.076 0.000 2.450 74 V HA 0.088 4.189 4.120 -0.031 0.000 0.281 74 V C 0.984 177.052 176.094 -0.043 0.000 1.019 74 V CA -0.079 62.157 62.300 -0.108 0.000 1.062 74 V CB 1.460 33.078 31.823 -0.341 0.000 0.979 74 V HN 0.050 nan 8.190 nan 0.000 0.477 75 V N 5.036 124.989 119.914 0.064 0.000 2.376 75 V HA 0.301 4.402 4.120 -0.031 0.000 0.287 75 V C 0.186 176.312 176.094 0.052 0.000 1.015 75 V CA -0.696 61.593 62.300 -0.019 0.000 0.834 75 V CB 1.540 33.348 31.823 -0.026 0.000 1.001 75 V HN 0.941 nan 8.190 nan 0.000 0.428 76 E N 3.623 123.830 120.200 0.012 0.000 2.324 76 E HA 0.277 4.608 4.350 -0.031 0.000 0.271 76 E C 0.140 176.694 176.600 -0.077 0.000 1.028 76 E CA -0.105 56.288 56.400 -0.011 0.000 0.890 76 E CB 0.900 30.577 29.700 -0.038 0.000 1.004 76 E HN 0.662 nan 8.360 nan 0.000 0.431 77 L N 4.024 125.190 121.223 -0.094 0.000 2.547 77 L HA 0.331 4.652 4.340 -0.031 0.000 0.218 77 L C 0.765 177.583 176.870 -0.088 0.000 1.048 77 L CA 0.063 54.852 54.840 -0.085 0.000 0.859 77 L CB 0.366 42.382 42.059 -0.071 0.000 1.128 77 L HN 0.568 nan 8.230 nan 0.000 0.483 78 M N 0.143 119.670 119.600 -0.122 0.000 2.322 78 M HA 0.403 4.865 4.480 -0.031 0.000 0.286 78 M C -1.695 174.508 176.300 -0.162 0.000 1.111 78 M CA -0.431 54.802 55.300 -0.112 0.000 0.941 78 M CB 2.750 35.306 32.600 -0.073 0.000 1.671 78 M HN -0.067 nan 8.290 nan 0.000 0.470 79 R N 3.578 123.983 120.500 -0.159 0.000 2.569 79 R HA 0.436 4.757 4.340 -0.031 0.000 0.293 79 R C -2.296 173.879 176.300 -0.208 0.000 1.186 79 R CA -0.193 55.783 56.100 -0.207 0.000 0.956 79 R CB 1.270 31.428 30.300 -0.237 0.000 1.196 79 R HN 0.844 nan 8.270 nan 0.000 0.444 80 D N 1.861 122.126 120.400 -0.224 0.000 2.615 80 D HA 0.225 4.846 4.640 -0.031 0.000 0.267 80 D C -1.225 174.916 176.300 -0.265 0.000 1.236 80 D CA -0.359 53.500 54.000 -0.235 0.000 0.839 80 D CB 1.134 41.884 40.800 -0.083 0.000 1.380 80 D HN 0.252 nan 8.370 nan 0.000 0.433 81 Y N 0.454 120.734 120.300 -0.032 0.000 2.425 81 Y HA 0.347 4.881 4.550 -0.026 0.000 0.331 81 Y C 1.137 177.018 175.900 -0.033 0.000 1.157 81 Y CA 0.233 58.316 58.100 -0.029 0.000 1.372 81 Y CB 0.934 39.384 38.460 -0.017 0.000 1.253 81 Y HN -0.013 nan 8.280 nan 0.000 0.536 82 S N 1.000 116.762 115.700 0.104 0.000 2.578 82 S HA 0.727 5.179 4.470 -0.031 0.000 0.301 82 S C 0.543 175.165 174.600 0.036 0.000 1.091 82 S CA -0.138 58.068 58.200 0.010 0.000 1.032 82 S CB 1.322 64.475 63.200 -0.079 0.000 1.064 82 S HN 0.797 nan 8.310 nan 0.000 0.508 83 A N 2.100 124.936 122.820 0.027 0.000 2.063 83 A HA 0.422 4.723 4.320 -0.031 0.000 0.211 83 A C -0.095 177.609 177.584 0.199 0.000 1.177 83 A CA 0.508 52.622 52.037 0.129 0.000 0.759 83 A CB -0.193 18.931 19.000 0.206 0.000 0.857 83 A HN 1.129 nan 8.150 nan 0.000 0.468 84 Y N -2.820 117.497 120.300 0.028 0.000 2.581 84 Y HA 0.708 5.244 4.550 -0.024 0.000 0.337 84 Y C -0.657 175.249 175.900 0.010 0.000 1.108 84 Y CA -1.767 56.343 58.100 0.017 0.000 1.033 84 Y CB 0.672 39.135 38.460 0.005 0.000 1.318 84 Y HN -0.052 nan 8.280 nan 0.000 0.459 85 R N 2.280 122.828 120.500 0.080 0.000 2.370 85 R HA 0.234 4.555 4.340 -0.031 0.000 0.309 85 R C 0.394 176.678 176.300 -0.027 0.000 1.059 85 R CA -0.416 55.683 56.100 -0.002 0.000 0.981 85 R CB 0.699 31.041 30.300 0.071 0.000 0.972 85 R HN 0.761 nan 8.270 nan 0.000 0.437 86 R N 1.871 122.224 120.500 -0.244 0.000 2.090 86 R HA 0.008 4.329 4.340 -0.031 0.000 0.228 86 R C -0.064 175.765 176.300 -0.784 0.000 1.110 86 R CA 1.166 56.968 56.100 -0.496 0.000 0.973 86 R CB 0.163 30.097 30.300 -0.610 0.000 0.869 86 R HN 0.387 nan 8.270 nan 0.000 0.440 87 F N 0.416 120.158 119.950 -0.346 0.000 2.361 87 F HA 0.197 4.702 4.527 -0.036 0.000 0.364 87 F C 0.677 176.289 175.800 -0.315 0.000 1.120 87 F CA -0.680 57.078 58.000 -0.403 0.000 1.102 87 F CB 1.128 40.023 39.000 -0.175 0.000 1.183 87 F HN 0.168 nan 8.300 nan 0.000 0.476 88 H N 0.454 119.602 119.070 0.130 0.000 2.639 88 H HA 0.294 4.832 4.556 -0.030 0.000 0.267 88 H C 1.345 176.725 175.328 0.086 0.000 0.958 88 H CA -0.190 55.908 56.048 0.084 0.000 1.221 88 H CB -0.483 29.305 29.762 0.044 0.000 1.446 88 H HN 0.575 nan 8.280 nan 0.000 0.512 89 G N 0.526 109.463 108.800 0.228 0.000 2.699 89 G HA2 0.170 4.111 3.960 -0.031 0.000 0.246 89 G HA3 0.170 4.111 3.960 -0.031 0.000 0.246 89 G C -0.141 174.806 174.900 0.078 0.000 1.219 89 G CA -0.351 44.843 45.100 0.157 0.000 0.866 89 G HN 0.289 nan 8.290 nan 0.000 0.572 90 T N 0.783 115.363 114.554 0.043 0.000 2.834 90 T HA 0.452 4.783 4.350 -0.031 0.000 0.298 90 T C 1.280 175.967 174.700 -0.021 0.000 0.966 90 T CA 1.313 63.421 62.100 0.013 0.000 1.141 90 T CB 0.390 69.263 68.868 0.008 0.000 0.905 90 T HN 1.668 nan 8.240 nan 0.000 0.535 91 G N 3.840 112.626 108.800 -0.025 0.000 2.652 91 G HA2 -0.191 3.751 3.960 -0.031 0.000 0.278 91 G HA3 -0.191 3.751 3.960 -0.031 0.000 0.278 91 G C -0.296 174.555 174.900 -0.082 0.000 1.263 91 G CA 0.453 45.523 45.100 -0.050 0.000 0.966 91 G HN 0.821 nan 8.290 nan 0.000 0.544 92 M N 1.286 120.818 119.600 -0.112 0.000 2.234 92 M HA 0.634 5.095 4.480 -0.031 0.000 0.267 92 M C -0.567 175.633 176.300 -0.168 0.000 1.022 92 M CA -0.506 54.707 55.300 -0.144 0.000 0.993 92 M CB 1.637 34.163 32.600 -0.123 0.000 1.836 92 M HN 0.643 nan 8.290 nan 0.000 0.479 93 R N 3.903 124.279 120.500 -0.206 0.000 2.486 93 R HA 0.773 5.095 4.340 -0.031 0.000 0.286 93 R C -0.717 175.503 176.300 -0.134 0.000 0.999 93 R CA -0.848 55.123 56.100 -0.215 0.000 0.993 93 R CB 2.012 32.102 30.300 -0.351 0.000 1.084 93 R HN 0.816 nan 8.270 nan 0.000 0.487 94 I N 2.695 123.226 120.570 -0.065 0.000 2.474 94 I HA 0.336 4.487 4.170 -0.031 0.000 0.294 94 I C -1.322 174.864 176.117 0.116 0.000 1.005 94 I CA -1.028 60.293 61.300 0.034 0.000 1.113 94 I CB 1.373 39.404 38.000 0.051 0.000 1.289 94 I HN 0.515 nan 8.210 nan 0.000 0.436 95 L N 7.301 128.634 121.223 0.184 0.000 2.417 95 L HA 0.378 4.700 4.340 -0.031 0.000 0.259 95 L C -0.886 176.169 176.870 0.309 0.000 1.023 95 L CA -0.466 54.525 54.840 0.251 0.000 0.901 95 L CB 0.860 43.035 42.059 0.194 0.000 1.227 95 L HN 0.546 nan 8.230 nan 0.000 0.454 96 D N 3.670 124.277 120.400 0.345 0.000 2.346 96 D HA 0.081 4.703 4.640 -0.031 0.000 0.260 96 D C 1.086 177.589 176.300 0.339 0.000 1.252 96 D CA 0.160 54.361 54.000 0.335 0.000 0.895 96 D CB 1.173 42.145 40.800 0.287 0.000 1.097 96 D HN 0.481 nan 8.370 nan 0.000 0.489 97 L N 3.598 124.965 121.223 0.240 0.000 2.376 97 L HA -0.012 4.309 4.340 -0.031 0.000 0.219 97 L C 2.329 179.296 176.870 0.162 0.000 1.133 97 L CA 0.380 55.349 54.840 0.214 0.000 0.816 97 L CB -0.080 42.020 42.059 0.068 0.000 0.933 97 L HN 0.295 nan 8.230 nan 0.000 0.449 98 R N 0.308 120.851 120.500 0.071 0.000 2.241 98 R HA -0.064 4.257 4.340 -0.031 0.000 0.224 98 R C 1.240 177.554 176.300 0.023 0.000 1.101 98 R CA 0.865 56.972 56.100 0.012 0.000 0.995 98 R CB -0.081 30.201 30.300 -0.030 0.000 0.870 98 R HN 0.360 nan 8.270 nan 0.000 0.463 99 L N -0.126 121.121 121.223 0.040 0.000 2.848 99 L HA 0.296 4.618 4.340 -0.031 0.000 0.240 99 L C -0.645 176.011 176.870 -0.356 0.000 1.232 99 L CA -0.247 54.514 54.840 -0.133 0.000 1.031 99 L CB 0.233 42.185 42.059 -0.179 0.000 1.338 99 L HN -0.063 nan 8.230 nan 0.000 0.509 100 F N -0.601 119.356 119.950 0.013 0.000 2.569 100 F HA 0.390 4.899 4.527 -0.029 0.000 0.312 100 F C 0.447 176.243 175.800 -0.007 0.000 1.109 100 F CA -0.746 57.261 58.000 0.012 0.000 0.919 100 F CB 2.103 41.117 39.000 0.023 0.000 1.211 100 F HN -0.149 nan 8.300 nan 0.000 0.446 101 E N 0.375 120.682 120.200 0.178 0.000 2.330 101 E HA 0.383 4.714 4.350 -0.031 0.000 0.256 101 E C -0.562 176.094 176.600 0.093 0.000 1.146 101 E CA -0.614 55.843 56.400 0.095 0.000 0.945 101 E CB 1.002 30.734 29.700 0.054 0.000 1.182 101 E HN 0.574 nan 8.360 nan 0.000 0.480 102 T N 2.662 117.241 114.554 0.042 0.000 2.891 102 T HA -0.061 4.270 4.350 -0.031 0.000 0.296 102 T C -0.226 174.490 174.700 0.026 0.000 1.025 102 T CA 0.830 62.941 62.100 0.018 0.000 1.149 102 T CB -0.020 68.849 68.868 0.001 0.000 1.007 102 T HN 0.655 nan 8.240 nan 0.000 0.528 103 D N 1.335 121.738 120.400 0.004 0.000 2.653 103 D HA -0.184 4.437 4.640 -0.031 0.000 0.184 103 D C 1.551 177.858 176.300 0.011 0.000 0.993 103 D CA 1.611 55.613 54.000 0.002 0.000 1.027 103 D CB -1.495 39.313 40.800 0.014 0.000 1.089 103 D HN 0.732 nan 8.370 nan 0.000 0.447 104 G N 0.631 109.464 108.800 0.055 0.000 2.448 104 G HA2 0.110 4.051 3.960 -0.031 0.000 0.218 104 G HA3 0.110 4.051 3.960 -0.031 0.000 0.218 104 G C 1.727 176.551 174.900 -0.128 0.000 1.135 104 G CA 1.560 46.737 45.100 0.128 0.000 0.784 104 G HN 0.567 nan 8.290 nan 0.000 0.543 105 A N 0.514 123.160 122.820 -0.290 0.000 1.929 105 A HA 0.224 4.526 4.320 -0.031 0.000 0.216 105 A C 2.357 179.748 177.584 -0.321 0.000 1.176 105 A CA 0.795 52.474 52.037 -0.597 0.000 0.628 105 A CB -0.298 18.483 19.000 -0.365 0.000 0.816 105 A HN 0.328 nan 8.150 nan 0.000 0.444 106 L N -0.698 120.427 121.223 -0.163 0.000 2.093 106 L HA -0.174 4.147 4.340 -0.031 0.000 0.208 106 L C 2.573 179.449 176.870 0.010 0.000 1.085 106 L CA 1.301 56.110 54.840 -0.051 0.000 0.755 106 L CB -0.554 41.496 42.059 -0.014 0.000 0.904 106 L HN 0.474 nan 8.230 nan 0.000 0.435 107 E N 0.077 120.260 120.200 -0.028 0.000 2.033 107 E HA -0.327 4.004 4.350 -0.031 0.000 0.199 107 E C 2.046 178.594 176.600 -0.086 0.000 1.011 107 E CA 1.910 58.296 56.400 -0.023 0.000 0.815 107 E CB -0.035 29.669 29.700 0.007 0.000 0.755 107 E HN 0.350 nan 8.360 nan 0.000 0.451 108 E N 0.819 120.933 120.200 -0.142 0.000 2.110 108 E HA -0.167 4.164 4.350 -0.031 0.000 0.193 108 E C 1.919 178.332 176.600 -0.311 0.000 0.988 108 E CA 0.953 57.238 56.400 -0.192 0.000 0.804 108 E CB -0.169 29.438 29.700 -0.154 0.000 0.745 108 E HN 0.249 nan 8.360 nan 0.000 0.458 109 I N 0.119 120.645 120.570 -0.073 0.000 2.163 109 I HA -0.279 3.872 4.170 -0.031 0.000 0.243 109 I C 2.061 178.210 176.117 0.053 0.000 1.085 109 I CA 1.002 62.388 61.300 0.144 0.000 1.347 109 I CB -0.225 37.933 38.000 0.263 0.000 1.044 109 I HN 0.180 nan 8.210 nan 0.000 0.408 110 L N 0.113 121.357 121.223 0.035 0.000 2.456 110 L HA -0.130 4.191 4.340 -0.031 0.000 0.224 110 L C 2.498 179.294 176.870 -0.124 0.000 1.148 110 L CA 0.736 55.593 54.840 0.030 0.000 0.825 110 L CB -0.499 41.586 42.059 0.042 0.000 0.937 110 L HN 0.180 nan 8.230 nan 0.000 0.450 111 R N -0.469 119.803 120.500 -0.380 0.000 2.148 111 R HA -0.054 4.267 4.340 -0.031 0.000 0.223 111 R C 0.869 176.974 176.300 -0.325 0.000 1.088 111 R CA 1.030 56.843 56.100 -0.478 0.000 0.985 111 R CB 0.060 29.895 30.300 -0.774 0.000 0.880 111 R HN 0.272 nan 8.270 nan 0.000 0.451 112 F N -0.444 119.582 119.950 0.126 0.000 2.668 112 F HA 0.270 4.777 4.527 -0.033 0.000 0.301 112 F C 0.085 175.812 175.800 -0.121 0.000 1.106 112 F CA -0.715 57.361 58.000 0.126 0.000 1.289 112 F CB 0.347 39.496 39.000 0.248 0.000 1.006 112 F HN -0.225 nan 8.300 nan 0.000 0.535 113 S N -0.908 114.742 115.700 -0.083 0.000 2.537 113 S HA 0.715 5.167 4.470 -0.031 0.000 0.270 113 S C -0.558 173.908 174.600 -0.223 0.000 1.142 113 S CA -0.671 57.243 58.200 -0.478 0.000 0.870 113 S CB 2.037 64.748 63.200 -0.815 0.000 1.112 113 S HN 0.108 nan 8.310 nan 0.000 0.466 114 T N -0.881 113.513 114.554 -0.268 0.000 2.885 114 T HA 0.764 5.095 4.350 -0.031 0.000 0.285 114 T C -0.947 173.496 174.700 -0.429 0.000 1.019 114 T CA -0.744 61.251 62.100 -0.175 0.000 1.010 114 T CB 0.782 69.638 68.868 -0.019 0.000 1.022 114 T HN 0.521 nan 8.240 nan 0.000 0.466 115 F N 1.551 121.499 119.950 -0.003 0.000 2.679 115 F HA 0.596 5.101 4.527 -0.037 0.000 0.354 115 F C 1.436 177.238 175.800 0.003 0.000 1.423 115 F CA -0.045 57.996 58.000 0.069 0.000 1.141 115 F CB 0.419 39.380 39.000 -0.065 0.000 1.168 115 F HN 1.348 nan 8.300 nan 0.000 0.530 116 G N 0.261 109.022 108.800 -0.066 0.000 2.642 116 G HA2 -0.248 3.693 3.960 -0.031 0.000 0.231 116 G HA3 -0.248 3.693 3.960 -0.031 0.000 0.231 116 G C 0.778 175.623 174.900 -0.090 0.000 1.338 116 G CA -0.306 44.683 45.100 -0.186 0.000 0.883 116 G HN 0.612 nan 8.290 nan 0.000 0.570 117 V N -1.886 117.978 119.914 -0.082 0.000 2.719 117 V HA 0.258 4.360 4.120 -0.031 0.000 0.252 117 V C 1.886 177.960 176.094 -0.033 0.000 1.065 117 V CA 2.328 64.595 62.300 -0.056 0.000 1.086 117 V CB -1.417 30.375 31.823 -0.053 0.000 0.700 117 V HN 1.803 nan 8.190 nan 0.000 0.467 118 T N -1.190 113.353 114.554 -0.018 0.000 2.847 118 T HA 0.433 4.764 4.350 -0.031 0.000 0.279 118 T C -0.111 174.571 174.700 -0.029 0.000 0.984 118 T CA -0.408 61.683 62.100 -0.015 0.000 0.988 118 T CB 1.365 70.233 68.868 -0.001 0.000 1.040 118 T HN 0.332 nan 8.240 nan 0.000 0.528 119 E N 2.237 122.407 120.200 -0.050 0.000 2.465 119 E HA 0.131 4.463 4.350 -0.031 0.000 0.260 119 E C -1.370 175.125 176.600 -0.175 0.000 0.980 119 E CA -1.738 54.601 56.400 -0.102 0.000 0.927 119 E CB 0.570 30.220 29.700 -0.084 0.000 0.934 119 E HN 0.378 nan 8.360 nan 0.000 0.459 120 P HA -0.237 nan 4.420 nan 0.000 0.217 120 P C 1.256 178.103 177.300 -0.754 0.000 1.148 120 P CA 0.777 63.382 63.100 -0.826 0.000 0.834 120 P CB 0.161 30.950 31.700 -1.519 0.000 0.783 121 V N 0.204 119.891 119.914 -0.379 0.000 3.078 121 V HA -0.119 3.983 4.120 -0.031 0.000 0.265 121 V C 1.578 177.673 176.094 0.003 0.000 1.122 121 V CA 1.515 63.811 62.300 -0.007 0.000 1.141 121 V CB -1.216 30.635 31.823 0.047 0.000 0.735 121 V HN 0.093 nan 8.190 nan 0.000 0.498 122 N N 0.254 118.928 118.700 -0.043 0.000 2.398 122 N HA 0.026 4.747 4.740 -0.031 0.000 0.188 122 N C 0.357 175.894 175.510 0.046 0.000 1.122 122 N CA 0.324 53.380 53.050 0.010 0.000 0.866 122 N CB 0.026 38.519 38.487 0.011 0.000 0.970 122 N HN 0.521 nan 8.380 nan 0.000 0.462 123 D N 0.315 120.737 120.400 0.037 0.000 2.217 123 D HA 0.132 4.753 4.640 -0.031 0.000 0.243 123 D C 0.973 177.348 176.300 0.125 0.000 1.054 123 D CA -0.393 53.678 54.000 0.119 0.000 0.838 123 D CB 2.010 42.956 40.800 0.243 0.000 1.162 123 D HN -0.081 nan 8.370 nan 0.000 0.472 124 R N 3.607 124.182 120.500 0.125 0.000 2.105 124 R HA -0.142 4.179 4.340 -0.031 0.000 0.239 124 R C 2.194 178.575 176.300 0.136 0.000 1.135 124 R CA 1.340 57.504 56.100 0.107 0.000 0.967 124 R CB -0.039 30.310 30.300 0.081 0.000 0.861 124 R HN 0.549 nan 8.270 nan 0.000 0.442 125 M N -0.460 119.255 119.600 0.190 0.000 2.080 125 M HA -0.197 4.265 4.480 -0.031 0.000 0.260 125 M C 1.783 178.241 176.300 0.263 0.000 1.068 125 M CA 1.756 57.209 55.300 0.256 0.000 1.109 125 M CB -0.194 32.610 32.600 0.341 0.000 1.342 125 M HN 0.260 nan 8.290 nan 0.000 0.405 126 F N 0.829 120.787 119.950 0.013 0.000 2.234 126 F HA -0.126 4.379 4.527 -0.035 0.000 0.299 126 F C 2.230 177.961 175.800 -0.114 0.000 1.087 126 F CA 1.530 59.403 58.000 -0.212 0.000 1.340 126 F CB -0.204 38.304 39.000 -0.820 0.000 1.031 126 F HN 0.077 nan 8.300 nan 0.000 0.500 127 R N -0.033 120.472 120.500 0.009 0.000 2.075 127 R HA -0.099 4.223 4.340 -0.031 0.000 0.232 127 R C 2.231 178.502 176.300 -0.048 0.000 1.126 127 R CA 1.604 57.683 56.100 -0.035 0.000 0.963 127 R CB -0.595 29.730 30.300 0.042 0.000 0.858 127 R HN 0.351 nan 8.270 nan 0.000 0.435 128 L N 0.551 121.800 121.223 0.042 0.000 2.093 128 L HA -0.162 4.159 4.340 -0.031 0.000 0.208 128 L C 2.313 179.175 176.870 -0.013 0.000 1.085 128 L CA 0.986 55.903 54.840 0.129 0.000 0.755 128 L CB -0.337 41.892 42.059 0.283 0.000 0.904 128 L HN 0.173 nan 8.230 nan 0.000 0.435 129 L N -1.016 120.138 121.223 -0.115 0.000 2.017 129 L HA -0.203 4.118 4.340 -0.031 0.000 0.208 129 L C 2.730 179.363 176.870 -0.394 0.000 1.073 129 L CA 1.256 55.877 54.840 -0.365 0.000 0.745 129 L CB -0.443 41.492 42.059 -0.206 0.000 0.894 129 L HN 0.159 nan 8.230 nan 0.000 0.432 130 S N -0.241 115.196 115.700 -0.439 0.000 2.370 130 S HA -0.201 4.250 4.470 -0.031 0.000 0.226 130 S C 2.147 176.619 174.600 -0.215 0.000 1.033 130 S CA 1.220 59.195 58.200 -0.374 0.000 1.011 130 S CB -0.374 62.584 63.200 -0.404 0.000 0.852 130 S HN 0.509 nan 8.310 nan 0.000 0.457 131 A N 0.662 123.395 122.820 -0.145 0.000 1.933 131 A HA -0.041 4.261 4.320 -0.031 0.000 0.218 131 A C 1.885 179.437 177.584 -0.055 0.000 1.175 131 A CA 1.232 53.233 52.037 -0.059 0.000 0.628 131 A CB -0.744 18.272 19.000 0.025 0.000 0.814 131 A HN 0.497 nan 8.150 nan 0.000 0.444 132 F N 0.586 120.363 119.950 -0.288 0.000 2.146 132 F HA -0.088 4.422 4.527 -0.029 0.000 0.298 132 F C 1.917 177.566 175.800 -0.252 0.000 1.096 132 F CA 1.538 59.346 58.000 -0.321 0.000 1.275 132 F CB -0.203 38.321 39.000 -0.794 0.000 1.008 132 F HN 0.168 nan 8.300 nan 0.000 0.480 133 I N 0.093 120.518 120.570 -0.241 0.000 2.226 133 I HA -0.291 3.860 4.170 -0.031 0.000 0.245 133 I C 2.670 178.642 176.117 -0.242 0.000 1.100 133 I CA 1.157 62.307 61.300 -0.250 0.000 1.374 133 I CB -0.982 36.908 38.000 -0.183 0.000 1.057 133 I HN 0.219 nan 8.210 nan 0.000 0.413 134 A N -0.404 122.299 122.820 -0.195 0.000 1.845 134 A HA -0.205 4.096 4.320 -0.031 0.000 0.215 134 A C 1.116 178.598 177.584 -0.170 0.000 1.195 134 A CA 1.953 53.899 52.037 -0.152 0.000 0.616 134 A CB -0.176 18.756 19.000 -0.113 0.000 0.832 134 A HN 0.413 nan 8.150 nan 0.000 0.443 135 D N -2.645 117.645 120.400 -0.182 0.000 2.668 135 D HA 0.387 5.008 4.640 -0.031 0.000 0.247 135 D C 0.754 176.938 176.300 -0.193 0.000 1.268 135 D CA 0.426 54.318 54.000 -0.180 0.000 0.842 135 D CB 0.272 41.001 40.800 -0.118 0.000 1.399 135 D HN 0.096 nan 8.370 nan 0.000 0.530 136 G N 0.630 109.194 108.800 -0.393 0.000 2.448 136 G HA2 -0.050 3.892 3.960 -0.031 0.000 0.218 136 G HA3 -0.050 3.892 3.960 -0.031 0.000 0.218 136 G C 1.329 176.163 174.900 -0.110 0.000 1.135 136 G CA 0.533 45.380 45.100 -0.422 0.000 0.784 136 G HN 0.461 nan 8.290 nan 0.000 0.543 137 G N -0.102 108.606 108.800 -0.154 0.000 2.776 137 G HA2 -0.025 3.916 3.960 -0.031 0.000 0.209 137 G HA3 -0.025 3.916 3.960 -0.031 0.000 0.209 137 G C 1.511 176.377 174.900 -0.058 0.000 1.145 137 G CA 0.398 45.453 45.100 -0.075 0.000 0.791 137 G HN 0.419 nan 8.290 nan 0.000 0.530 138 R N -0.615 119.839 120.500 -0.076 0.000 2.070 138 R HA -0.085 4.236 4.340 -0.031 0.000 0.233 138 R C 0.826 176.963 176.300 -0.273 0.000 1.137 138 R CA 1.113 57.091 56.100 -0.203 0.000 0.945 138 R CB -0.195 29.950 30.300 -0.258 0.000 0.845 138 R HN 0.423 nan 8.270 nan 0.000 0.430 139 Y N -0.839 119.529 120.300 0.114 0.000 2.683 139 Y HA 0.190 4.726 4.550 -0.023 0.000 0.297 139 Y C 0.049 176.071 175.900 0.203 0.000 1.147 139 Y CA -0.759 57.450 58.100 0.181 0.000 1.274 139 Y CB 0.109 38.716 38.460 0.245 0.000 1.143 139 Y HN 0.096 nan 8.280 nan 0.000 0.527 140 C N 2.018 121.431 119.300 0.188 0.000 2.627 140 C HA 0.285 4.727 4.460 -0.031 0.000 0.404 140 C C 0.555 175.528 174.990 -0.029 0.000 1.340 140 C CA -1.107 57.980 59.018 0.116 0.000 1.758 140 C CB -1.409 26.369 27.740 0.064 0.000 2.501 140 C HN 0.379 nan 8.230 nan 0.000 0.588 141 L N 10.049 131.177 121.223 -0.158 0.000 2.418 141 L HA 0.357 4.678 4.340 -0.031 0.000 0.274 141 L C -1.855 174.888 176.870 -0.212 0.000 1.135 141 L CA -0.679 53.925 54.840 -0.394 0.000 0.870 141 L CB 0.446 42.017 42.059 -0.812 0.000 1.154 141 L HN 0.545 nan 8.230 nan 0.000 0.462 142 P HA 0.061 nan 4.420 nan 0.000 0.271 142 P C 0.232 177.493 177.300 -0.065 0.000 1.233 142 P CA -0.273 62.770 63.100 -0.096 0.000 0.789 142 P CB 0.568 32.217 31.700 -0.084 0.000 0.951 143 E N 1.323 121.508 120.200 -0.025 0.000 2.051 143 E HA -0.118 4.213 4.350 -0.031 0.000 0.192 143 E C -0.746 175.874 176.600 0.033 0.000 0.991 143 E CA 1.982 58.384 56.400 0.003 0.000 0.799 143 E CB -2.066 27.638 29.700 0.006 0.000 0.748 143 E HN 0.461 nan 8.360 nan 0.000 0.449 144 P HA -0.041 nan 4.420 nan 0.000 0.230 144 P C 0.838 178.320 177.300 0.303 0.000 1.158 144 P CA 0.855 64.026 63.100 0.118 0.000 0.769 144 P CB 0.020 31.788 31.700 0.112 0.000 0.807 145 L N -1.331 119.987 121.223 0.158 0.000 2.872 145 L HA 0.157 4.478 4.340 -0.031 0.000 0.245 145 L C 0.564 177.462 176.870 0.047 0.000 1.211 145 L CA -0.251 54.645 54.840 0.093 0.000 1.013 145 L CB -0.100 41.851 42.059 -0.180 0.000 1.326 145 L HN -0.086 nan 8.230 nan 0.000 0.525 146 Q N 0.709 120.594 119.800 0.141 0.000 2.304 146 Q HA 0.115 4.436 4.340 -0.031 0.000 0.260 146 Q C -1.504 174.667 176.000 0.286 0.000 0.965 146 Q CA -1.500 54.379 55.803 0.127 0.000 0.898 146 Q CB 1.271 30.069 28.738 0.101 0.000 1.196 146 Q HN -0.020 nan 8.270 nan 0.000 0.402 147 P HA -0.189 nan 4.420 nan 0.000 0.216 147 P C 1.193 178.659 177.300 0.277 0.000 1.150 147 P CA 1.593 64.859 63.100 0.277 0.000 0.843 147 P CB 0.193 32.005 31.700 0.187 0.000 0.787 148 S N -1.233 114.584 115.700 0.194 0.000 2.507 148 S HA -0.072 4.379 4.470 -0.031 0.000 0.235 148 S C 1.836 176.495 174.600 0.098 0.000 0.988 148 S CA 0.484 58.765 58.200 0.135 0.000 0.944 148 S CB -0.743 62.521 63.200 0.108 0.000 0.762 148 S HN 0.080 nan 8.310 nan 0.000 0.526 149 R N -0.566 119.997 120.500 0.106 0.000 2.359 149 R HA 0.287 4.608 4.340 -0.031 0.000 0.231 149 R C -1.085 175.020 176.300 -0.324 0.000 0.913 149 R CA -0.155 55.880 56.100 -0.107 0.000 1.075 149 R CB 0.310 30.512 30.300 -0.163 0.000 1.087 149 R HN 0.457 nan 8.270 nan 0.000 0.515 150 W N 0.414 121.768 121.300 0.090 0.000 2.962 150 W HA 0.428 5.069 4.660 -0.031 0.000 0.341 150 W C -0.324 176.224 176.519 0.048 0.000 1.155 150 W CA -0.976 56.427 57.345 0.096 0.000 1.165 150 W CB 1.364 30.938 29.460 0.189 0.000 1.435 150 W HN -0.169 nan 8.180 nan 0.000 0.546 151 M N 1.141 120.908 119.600 0.279 0.000 2.622 151 M HA 0.642 5.104 4.480 -0.031 0.000 0.276 151 M C -1.417 174.937 176.300 0.090 0.000 1.265 151 M CA -0.958 54.426 55.300 0.141 0.000 0.850 151 M CB 2.078 34.727 32.600 0.082 0.000 1.720 151 M HN 0.123 nan 8.290 nan 0.000 0.465 152 M N 2.721 122.329 119.600 0.013 0.000 2.188 152 M HA 0.548 5.010 4.480 -0.031 0.000 0.357 152 M C -0.688 175.610 176.300 -0.003 0.000 1.204 152 M CA 0.025 55.301 55.300 -0.041 0.000 1.095 152 M CB 1.062 33.593 32.600 -0.116 0.000 1.604 152 M HN 0.813 nan 8.290 nan 0.000 0.464 161 P HA 0.613 nan 4.420 nan 0.000 0.274 161 P C -0.396 176.934 177.300 0.050 0.000 1.231 161 P CA 0.154 63.272 63.100 0.030 0.000 0.790 161 P CB 0.607 32.316 31.700 0.016 0.000 0.951 162 Q N -0.020 119.822 119.800 0.070 0.000 2.427 162 Q HA 0.416 4.737 4.340 -0.031 0.000 0.232 162 Q C -0.303 175.791 176.000 0.156 0.000 1.018 162 Q CA -0.590 55.299 55.803 0.144 0.000 0.965 162 Q CB 0.192 28.999 28.738 0.115 0.000 1.232 162 Q HN 0.452 nan 8.270 nan 0.000 0.510 163 H N -0.531 118.542 119.070 0.006 0.000 2.603 163 H HA 0.383 4.920 4.556 -0.031 0.000 0.370 163 H C -0.656 174.677 175.328 0.008 0.000 1.225 163 H CA -0.159 55.891 56.048 0.003 0.000 1.410 163 H CB 0.360 30.119 29.762 -0.005 0.000 1.495 163 H HN 0.286 nan 8.280 nan 0.000 0.602 164 L N 2.917 124.210 121.223 0.116 0.000 2.502 164 L HA 0.223 4.544 4.340 -0.031 0.000 0.249 164 L C -1.909 174.989 176.870 0.048 0.000 1.446 164 L CA -1.318 53.567 54.840 0.075 0.000 0.887 164 L CB 1.658 43.755 42.059 0.064 0.000 1.126 164 L HN 0.493 nan 8.230 nan 0.000 0.509 165 P HA -0.067 nan 4.420 nan 0.000 0.223 165 P C 1.580 178.884 177.300 0.008 0.000 1.151 165 P CA 0.694 63.813 63.100 0.031 0.000 0.787 165 P CB 0.348 32.068 31.700 0.034 0.000 0.788 166 G N -0.997 107.814 108.800 0.018 0.000 2.598 166 G HA2 -0.119 3.823 3.960 -0.031 0.000 0.215 166 G HA3 -0.119 3.823 3.960 -0.031 0.000 0.215 166 G C 0.681 175.590 174.900 0.014 0.000 1.131 166 G CA 0.109 45.221 45.100 0.019 0.000 0.785 166 G HN 0.317 nan 8.290 nan 0.000 0.539 167 Q N -0.263 119.530 119.800 -0.011 0.000 2.260 167 Q HA 0.205 4.527 4.340 -0.031 0.000 0.238 167 Q C -1.547 174.362 176.000 -0.152 0.000 0.948 167 Q CA -1.858 53.895 55.803 -0.083 0.000 0.895 167 Q CB 1.476 30.134 28.738 -0.134 0.000 1.218 167 Q HN -0.031 nan 8.270 nan 0.000 0.470 168 P HA -0.092 nan 4.420 nan 0.000 0.218 168 P C -0.201 177.007 177.300 -0.153 0.000 1.149 168 P CA 0.799 63.816 63.100 -0.137 0.000 0.817 168 P CB 0.217 31.873 31.700 -0.073 0.000 0.785 169 C N -2.776 116.312 119.300 -0.352 0.000 3.239 169 C HA 0.702 5.144 4.460 -0.031 0.000 0.329 169 C C -1.079 173.691 174.990 -0.367 0.000 1.252 169 C CA -0.948 57.876 59.018 -0.322 0.000 1.323 169 C CB 1.610 29.154 27.740 -0.326 0.000 1.663 169 C HN 0.257 nan 8.230 nan 0.000 0.487 170 Q N 0.855 120.456 119.800 -0.332 0.000 2.633 170 Q HA 0.863 5.184 4.340 -0.031 0.000 0.292 170 Q C -1.779 173.983 176.000 -0.398 0.000 1.089 170 Q CA -0.567 55.118 55.803 -0.195 0.000 0.811 170 Q CB 2.108 30.792 28.738 -0.091 0.000 1.472 170 Q HN 0.703 nan 8.270 nan 0.000 0.464 171 F N -0.154 119.783 119.950 -0.021 0.000 2.556 171 F HA 0.667 5.175 4.527 -0.032 0.000 0.314 171 F C -0.472 175.324 175.800 -0.007 0.000 1.106 171 F CA -0.823 57.174 58.000 -0.005 0.000 0.911 171 F CB 2.375 41.379 39.000 0.007 0.000 1.190 171 F HN 0.762 nan 8.300 nan 0.000 0.448 172 A N 4.009 126.929 122.820 0.166 0.000 2.306 172 A HA 0.811 5.112 4.320 -0.031 0.000 0.314 172 A C -1.002 176.680 177.584 0.163 0.000 1.164 172 A CA -0.546 51.562 52.037 0.117 0.000 0.822 172 A CB 0.596 19.640 19.000 0.073 0.000 1.130 172 A HN 0.786 nan 8.150 nan 0.000 0.496 173 L N 1.690 122.990 121.223 0.129 0.000 2.307 173 L HA 0.507 4.828 4.340 -0.031 0.000 0.284 173 L C 0.154 177.154 176.870 0.217 0.000 1.023 173 L CA -0.271 54.669 54.840 0.167 0.000 0.810 173 L CB 1.624 43.730 42.059 0.078 0.000 1.231 173 L HN 0.851 nan 8.230 nan 0.000 0.423 174 Q N 2.173 122.127 119.800 0.257 0.000 2.337 174 Q HA 0.616 4.937 4.340 -0.031 0.000 0.270 174 Q C -0.923 175.179 176.000 0.170 0.000 1.043 174 Q CA -0.746 55.187 55.803 0.216 0.000 0.794 174 Q CB 2.350 31.195 28.738 0.179 0.000 1.281 174 Q HN 0.757 nan 8.270 nan 0.000 0.446 175 A N 4.934 127.790 122.820 0.059 0.000 2.409 175 A HA 0.361 4.663 4.320 -0.031 0.000 0.262 175 A C -0.297 177.163 177.584 -0.205 0.000 1.113 175 A CA -0.214 51.657 52.037 -0.276 0.000 0.790 175 A CB 0.040 18.857 19.000 -0.305 0.000 1.046 175 A HN 0.792 nan 8.150 nan 0.000 0.496 176 I N 3.858 124.270 120.570 -0.262 0.000 2.325 176 I HA 0.328 4.480 4.170 -0.031 0.000 0.291 176 I C 0.188 176.189 176.117 -0.194 0.000 1.019 176 I CA -0.375 60.822 61.300 -0.171 0.000 1.302 176 I CB 1.145 39.080 38.000 -0.108 0.000 1.401 176 I HN 0.554 nan 8.210 nan 0.000 0.485 177 V N 2.686 122.486 119.914 -0.191 0.000 2.919 177 V HA 0.596 4.697 4.120 -0.031 0.000 0.316 177 V C -0.448 175.647 176.094 0.001 0.000 1.077 177 V CA -0.677 61.545 62.300 -0.130 0.000 0.977 177 V CB 1.947 33.568 31.823 -0.338 0.000 1.039 177 V HN 0.831 nan 8.190 nan 0.000 0.441 178 E N 2.814 123.110 120.200 0.159 0.000 2.437 178 E HA 0.449 4.780 4.350 -0.031 0.000 0.238 178 E C -2.271 174.481 176.600 0.254 0.000 0.969 178 E CA -1.912 54.603 56.400 0.193 0.000 0.759 178 E CB 2.178 31.946 29.700 0.113 0.000 1.283 178 E HN 0.589 nan 8.360 nan 0.000 0.416 179 P HA -0.192 nan 4.420 nan 0.000 0.216 179 P C 0.998 178.387 177.300 0.148 0.000 1.150 179 P CA 1.495 64.779 63.100 0.308 0.000 0.843 179 P CB 0.264 32.081 31.700 0.194 0.000 0.787 180 A N -0.081 122.857 122.820 0.197 0.000 1.902 180 A HA -0.186 4.115 4.320 -0.031 0.000 0.217 180 A C 1.817 179.427 177.584 0.043 0.000 1.181 180 A CA 1.687 53.813 52.037 0.147 0.000 0.623 180 A CB -0.876 18.217 19.000 0.156 0.000 0.818 180 A HN 0.213 nan 8.150 nan 0.000 0.443 181 K N -1.316 119.083 120.400 -0.001 0.000 2.399 181 K HA 0.217 4.518 4.320 -0.031 0.000 0.204 181 K C -0.048 176.439 176.600 -0.188 0.000 1.023 181 K CA -0.071 56.180 56.287 -0.060 0.000 1.127 181 K CB 0.375 32.864 32.500 -0.019 0.000 0.856 181 K HN 0.337 nan 8.250 nan 0.000 0.514 182 K N 2.040 122.217 120.400 -0.372 0.000 3.311 182 K HA -0.236 4.065 4.320 -0.031 0.000 0.270 182 K C -0.934 175.273 176.600 -0.655 0.000 0.927 182 K CA 0.494 56.182 56.287 -0.998 0.000 0.706 182 K CB -0.740 31.196 32.500 -0.939 0.000 1.418 182 K HN 0.224 nan 8.250 nan 0.000 0.459 183 R N 0.629 121.023 120.500 -0.178 0.000 2.575 183 R HA 0.336 4.657 4.340 -0.031 0.000 0.293 183 R C -1.062 175.384 176.300 0.244 0.000 0.983 183 R CA -0.813 55.337 56.100 0.083 0.000 0.887 183 R CB 1.542 31.870 30.300 0.047 0.000 1.184 183 R HN 0.017 nan 8.270 nan 0.000 0.445 184 V N 3.893 123.932 119.914 0.209 0.000 2.387 184 V HA 0.030 4.131 4.120 -0.031 0.000 0.260 184 V C 1.332 177.427 176.094 0.001 0.000 1.054 184 V CA 0.294 62.588 62.300 -0.009 0.000 0.967 184 V CB 1.013 32.666 31.823 -0.282 0.000 1.036 184 V HN 0.946 nan 8.190 nan 0.000 0.481 185 S N 3.870 119.550 115.700 -0.033 0.000 2.357 185 S HA -0.011 4.440 4.470 -0.031 0.000 0.221 185 S C 0.942 175.548 174.600 0.010 0.000 1.031 185 S CA 1.115 59.326 58.200 0.019 0.000 0.982 185 S CB 0.169 63.362 63.200 -0.012 0.000 0.853 185 S HN 1.022 nan 8.310 nan 0.000 0.458 186 S N -1.450 114.162 115.700 -0.146 0.000 2.688 186 S HA 0.693 5.144 4.470 -0.031 0.000 0.275 186 S C -1.518 172.859 174.600 -0.371 0.000 1.175 186 S CA -0.941 57.191 58.200 -0.114 0.000 0.818 186 S CB 0.801 64.010 63.200 0.015 0.000 1.157 186 S HN 0.169 nan 8.310 nan 0.000 0.482 187 F N 0.877 120.849 119.950 0.036 0.000 2.507 187 F HA 0.578 5.086 4.527 -0.031 0.000 0.325 187 F C 0.281 176.111 175.800 0.049 0.000 1.116 187 F CA -0.466 57.551 58.000 0.029 0.000 0.930 187 F CB 2.032 41.043 39.000 0.019 0.000 1.146 187 F HN 0.802 nan 8.300 nan 0.000 0.447 188 E N 2.117 122.451 120.200 0.223 0.000 2.216 188 E HA 0.678 5.009 4.350 -0.031 0.000 0.279 188 E C -1.104 175.607 176.600 0.184 0.000 0.997 188 E CA -0.816 55.687 56.400 0.172 0.000 0.817 188 E CB 1.390 31.170 29.700 0.133 0.000 1.096 188 E HN 0.716 nan 8.360 nan 0.000 0.393 189 A N 5.796 128.704 122.820 0.147 0.000 2.269 189 A HA 0.411 4.713 4.320 -0.031 0.000 0.302 189 A C -0.727 177.042 177.584 0.307 0.000 1.266 189 A CA -0.519 51.617 52.037 0.164 0.000 0.894 189 A CB 0.075 19.024 19.000 -0.085 0.000 1.147 189 A HN 0.635 nan 8.150 nan 0.000 0.537 190 L N 3.958 125.390 121.223 0.349 0.000 2.305 190 L HA 0.428 4.749 4.340 -0.031 0.000 0.284 190 L C 0.205 177.210 176.870 0.225 0.000 1.013 190 L CA -0.459 54.553 54.840 0.285 0.000 0.819 190 L CB 1.462 43.632 42.059 0.184 0.000 1.227 190 L HN 0.707 nan 8.230 nan 0.000 0.417 191 I N 3.978 124.604 120.570 0.094 0.000 2.752 191 I HA 0.095 4.247 4.170 -0.031 0.000 0.287 191 I C -0.192 175.770 176.117 -0.258 0.000 1.188 191 I CA 0.161 61.203 61.300 -0.430 0.000 1.427 191 I CB 0.052 37.869 38.000 -0.304 0.000 1.365 191 I HN 0.623 nan 8.210 nan 0.000 0.585 192 R N 5.008 125.279 120.500 -0.383 0.000 2.744 192 R HA 0.331 4.652 4.340 -0.031 0.000 0.279 192 R C -0.605 175.569 176.300 -0.211 0.000 0.977 192 R CA -0.704 55.271 56.100 -0.208 0.000 0.906 192 R CB 1.845 32.046 30.300 -0.166 0.000 1.197 192 R HN 0.775 nan 8.270 nan 0.000 0.463 193 S N 1.285 116.908 115.700 -0.130 0.000 2.600 193 S HA 0.192 4.643 4.470 -0.031 0.000 0.265 193 S C -1.624 172.919 174.600 -0.095 0.000 1.325 193 S CA -0.781 57.351 58.200 -0.113 0.000 1.002 193 S CB 0.821 63.974 63.200 -0.079 0.000 0.921 193 S HN 0.293 nan 8.310 nan 0.000 0.554 194 P HA -0.082 nan 4.420 nan 0.000 0.218 194 P C 1.345 178.645 177.300 0.001 0.000 1.146 194 P CA 1.697 64.768 63.100 -0.049 0.000 0.813 194 P CB -0.355 31.316 31.700 -0.049 0.000 0.778 195 T N -6.218 108.337 114.554 0.002 0.000 3.107 195 T HA 0.376 4.707 4.350 -0.031 0.000 0.249 195 T C 1.449 176.200 174.700 0.084 0.000 1.096 195 T CA 0.461 62.589 62.100 0.046 0.000 1.012 195 T CB -0.523 68.355 68.868 0.016 0.000 0.977 195 T HN 0.224 nan 8.240 nan 0.000 0.527 196 G N 0.295 109.106 108.800 0.018 0.000 2.176 196 G HA2 -0.047 3.894 3.960 -0.031 0.000 0.232 196 G HA3 -0.047 3.894 3.960 -0.031 0.000 0.232 196 G C 0.467 175.346 174.900 -0.035 0.000 0.986 196 G CA -0.234 44.841 45.100 -0.043 0.000 0.643 196 G HN 0.985 nan 8.290 nan 0.000 0.522 197 G N 0.291 109.079 108.800 -0.020 0.000 2.616 197 G HA2 0.626 4.567 3.960 -0.031 0.000 0.268 197 G HA3 0.626 4.567 3.960 -0.031 0.000 0.268 197 G C 0.796 175.689 174.900 -0.013 0.000 1.213 197 G CA 0.904 45.998 45.100 -0.010 0.000 0.926 197 G HN 1.637 nan 8.290 nan 0.000 0.523 198 S N 0.317 116.023 115.700 0.011 0.000 2.589 198 S HA 0.191 4.642 4.470 -0.031 0.000 0.265 198 S C -1.372 173.257 174.600 0.048 0.000 1.342 198 S CA -0.596 57.624 58.200 0.032 0.000 1.005 198 S CB 1.393 64.621 63.200 0.047 0.000 0.909 198 S HN 0.255 nan 8.310 nan 0.000 0.555 199 P HA -0.168 nan 4.420 nan 0.000 0.218 199 P C 1.618 179.072 177.300 0.257 0.000 1.154 199 P CA 1.146 64.364 63.100 0.196 0.000 0.872 199 P CB -0.313 31.513 31.700 0.210 0.000 0.790 200 V N 0.227 120.230 119.914 0.149 0.000 2.255 200 V HA -0.288 3.814 4.120 -0.031 0.000 0.247 200 V C 2.262 178.415 176.094 0.099 0.000 1.051 200 V CA 2.116 64.487 62.300 0.118 0.000 1.018 200 V CB -1.438 30.421 31.823 0.061 0.000 0.641 200 V HN 0.220 nan 8.190 nan 0.000 0.445 201 E N -0.317 119.915 120.200 0.054 0.000 2.110 201 E HA -0.292 4.039 4.350 -0.031 0.000 0.193 201 E C 2.070 178.658 176.600 -0.019 0.000 0.988 201 E CA 1.703 58.111 56.400 0.012 0.000 0.804 201 E CB -0.323 29.376 29.700 -0.002 0.000 0.745 201 E HN 0.547 nan 8.360 nan 0.000 0.458 202 M N 0.322 119.910 119.600 -0.020 0.000 2.065 202 M HA -0.158 4.303 4.480 -0.031 0.000 0.259 202 M C 1.718 177.886 176.300 -0.220 0.000 1.071 202 M CA 1.732 56.952 55.300 -0.134 0.000 1.109 202 M CB -0.328 32.182 32.600 -0.150 0.000 1.313 202 M HN 0.027 nan 8.290 nan 0.000 0.408 203 F N 0.158 120.061 119.950 -0.078 0.000 2.293 203 F HA 0.009 4.518 4.527 -0.030 0.000 0.300 203 F C 2.345 178.067 175.800 -0.130 0.000 1.086 203 F CA 1.152 59.091 58.000 -0.101 0.000 1.375 203 F CB -0.924 38.063 39.000 -0.022 0.000 1.045 203 F HN 0.307 nan 8.300 nan 0.000 0.516 204 A N -0.303 122.551 122.820 0.056 0.000 2.067 204 A HA 0.048 4.349 4.320 -0.031 0.000 0.219 204 A C 2.278 179.821 177.584 -0.069 0.000 1.158 204 A CA 1.386 53.420 52.037 -0.005 0.000 0.661 204 A CB -0.927 18.074 19.000 0.000 0.000 0.801 204 A HN 0.269 nan 8.150 nan 0.000 0.452 205 A N -0.918 121.826 122.820 -0.127 0.000 2.123 205 A HA 0.340 4.641 4.320 -0.031 0.000 0.214 205 A C 0.708 178.152 177.584 -0.233 0.000 1.152 205 A CA 0.198 52.135 52.037 -0.167 0.000 0.728 205 A CB -0.070 18.820 19.000 -0.183 0.000 0.814 205 A HN 0.319 nan 8.150 nan 0.000 0.464 206 I N 0.703 121.092 120.570 -0.301 0.000 2.396 206 I HA 0.399 4.550 4.170 -0.031 0.000 0.292 206 I C 0.918 176.929 176.117 -0.176 0.000 0.999 206 I CA -0.953 60.138 61.300 -0.349 0.000 1.310 206 I CB 0.546 38.185 38.000 -0.602 0.000 1.404 206 I HN 0.205 nan 8.210 nan 0.000 0.496 207 A N 4.609 127.344 122.820 -0.141 0.000 2.520 207 A HA 0.334 4.635 4.320 -0.031 0.000 0.235 207 A C 1.385 178.922 177.584 -0.079 0.000 1.065 207 A CA 0.519 52.502 52.037 -0.090 0.000 0.764 207 A CB 0.190 19.147 19.000 -0.070 0.000 1.002 207 A HN 0.974 nan 8.150 nan 0.000 0.502 208 A N 1.396 124.171 122.820 -0.075 0.000 1.933 208 A HA -0.148 4.153 4.320 -0.031 0.000 0.218 208 A C 1.756 179.267 177.584 -0.121 0.000 1.175 208 A CA 1.788 53.767 52.037 -0.096 0.000 0.628 208 A CB -0.675 18.273 19.000 -0.086 0.000 0.814 208 A HN 1.000 nan 8.150 nan 0.000 0.444 209 E N -0.781 119.369 120.200 -0.083 0.000 2.338 209 E HA -0.133 4.198 4.350 -0.031 0.000 0.197 209 E C 0.235 176.809 176.600 -0.043 0.000 1.007 209 E CA 1.233 57.592 56.400 -0.069 0.000 0.849 209 E CB -0.112 29.563 29.700 -0.042 0.000 0.774 209 E HN 0.451 nan 8.360 nan 0.000 0.506 210 D N 0.007 120.386 120.400 -0.035 0.000 2.433 210 D HA 0.129 4.750 4.640 -0.031 0.000 0.211 210 D C 1.371 177.717 176.300 0.077 0.000 1.114 210 D CA -0.097 53.916 54.000 0.022 0.000 0.837 210 D CB 0.220 41.024 40.800 0.007 0.000 0.984 210 D HN 0.084 nan 8.370 nan 0.000 0.505 211 R N -0.156 120.357 120.500 0.022 0.000 2.066 211 R HA -0.110 4.211 4.340 -0.031 0.000 0.232 211 R C 1.676 178.163 176.300 0.312 0.000 1.131 211 R CA 1.157 57.349 56.100 0.152 0.000 0.955 211 R CB -0.111 30.222 30.300 0.055 0.000 0.851 211 R HN 0.137 nan 8.270 nan 0.000 0.432 212 Y N 0.336 120.765 120.300 0.215 0.000 2.128 212 Y HA -0.213 4.318 4.550 -0.032 0.000 0.284 212 Y C 2.439 178.442 175.900 0.173 0.000 1.154 212 Y CA 1.291 59.511 58.100 0.199 0.000 1.149 212 Y CB -0.615 37.951 38.460 0.176 0.000 0.976 212 Y HN 0.028 nan 8.280 nan 0.000 0.505 213 R N -0.554 120.132 120.500 0.310 0.000 2.081 213 R HA -0.199 4.122 4.340 -0.031 0.000 0.235 213 R C 2.282 178.651 176.300 0.114 0.000 1.131 213 R CA 1.510 57.716 56.100 0.176 0.000 0.960 213 R CB -0.751 29.639 30.300 0.149 0.000 0.856 213 R HN 0.307 nan 8.270 nan 0.000 0.436 214 F N 1.587 121.567 119.950 0.049 0.000 2.126 214 F HA -0.242 4.266 4.527 -0.032 0.000 0.299 214 F C 1.951 177.769 175.800 0.030 0.000 1.096 214 F CA 2.119 60.118 58.000 -0.002 0.000 1.255 214 F CB -0.320 38.641 39.000 -0.065 0.000 0.997 214 F HN 0.140 nan 8.300 nan 0.000 0.479 215 D N 0.278 120.843 120.400 0.275 0.000 2.123 215 D HA -0.215 4.406 4.640 -0.031 0.000 0.196 215 D C 2.104 178.449 176.300 0.076 0.000 0.992 215 D CA 1.448 55.634 54.000 0.310 0.000 0.833 215 D CB -0.325 40.795 40.800 0.534 0.000 0.954 215 D HN 0.345 nan 8.370 nan 0.000 0.455 216 L N 0.605 121.817 121.223 -0.018 0.000 2.072 216 L HA 0.019 4.340 4.340 -0.031 0.000 0.205 216 L C 1.957 178.608 176.870 -0.364 0.000 1.079 216 L CA 1.632 56.364 54.840 -0.180 0.000 0.752 216 L CB -0.327 41.538 42.059 -0.324 0.000 0.906 216 L HN -0.007 nan 8.230 nan 0.000 0.436 217 E N -1.102 118.819 120.200 -0.464 0.000 2.427 217 E HA -0.104 4.227 4.350 -0.031 0.000 0.196 217 E C 2.095 178.655 176.600 -0.067 0.000 1.028 217 E CA 0.805 56.944 56.400 -0.435 0.000 0.864 217 E CB 0.008 29.512 29.700 -0.328 0.000 0.813 217 E HN 0.664 nan 8.360 nan 0.000 0.514 218 S N 0.911 116.480 115.700 -0.219 0.000 2.423 218 S HA -0.067 4.384 4.470 -0.031 0.000 0.231 218 S C 1.695 176.440 174.600 0.242 0.000 1.014 218 S CA 0.510 58.662 58.200 -0.080 0.000 0.965 218 S CB 0.018 62.993 63.200 -0.375 0.000 0.785 218 S HN 0.022 nan 8.310 nan 0.000 0.495 219 K N 1.928 122.345 120.400 0.029 0.000 2.362 219 K HA 0.275 4.576 4.320 -0.031 0.000 0.200 219 K C 2.186 178.489 176.600 -0.495 0.000 1.046 219 K CA 0.929 57.002 56.287 -0.357 0.000 0.952 219 K CB -1.020 31.221 32.500 -0.431 0.000 0.753 219 K HN 0.523 nan 8.250 nan 0.000 0.466 220 A N 0.308 123.137 122.820 0.015 0.000 1.933 220 A HA -0.167 4.134 4.320 -0.031 0.000 0.218 220 A C 1.815 179.322 177.584 -0.128 0.000 1.175 220 A CA 1.176 53.222 52.037 0.014 0.000 0.628 220 A CB -0.595 18.429 19.000 0.040 0.000 0.814 220 A HN 0.289 nan 8.150 nan 0.000 0.444 221 Y N -0.470 119.839 120.300 0.014 0.000 2.395 221 Y HA 0.074 4.605 4.550 -0.031 0.000 0.293 221 Y C 2.785 178.639 175.900 -0.075 0.000 1.123 221 Y CA 0.657 58.798 58.100 0.068 0.000 1.227 221 Y CB -0.284 38.310 38.460 0.223 0.000 1.012 221 Y HN 0.324 nan 8.280 nan 0.000 0.552 222 A N -0.191 122.399 122.820 -0.384 0.000 1.929 222 A HA -0.103 4.198 4.320 -0.031 0.000 0.216 222 A C 1.759 179.170 177.584 -0.288 0.000 1.176 222 A CA 1.241 52.821 52.037 -0.763 0.000 0.628 222 A CB -0.957 17.122 19.000 -1.536 0.000 0.816 222 A HN 0.364 nan 8.150 nan 0.000 0.444 223 F N 0.246 120.090 119.950 -0.178 0.000 2.186 223 F HA -0.001 4.507 4.527 -0.031 0.000 0.299 223 F C 2.773 178.516 175.800 -0.096 0.000 1.090 223 F CA 0.308 58.236 58.000 -0.120 0.000 1.307 223 F CB -1.042 37.892 39.000 -0.111 0.000 1.019 223 F HN 0.263 nan 8.300 nan 0.000 0.489 224 A N -0.203 122.672 122.820 0.092 0.000 1.969 224 A HA -0.108 4.193 4.320 -0.031 0.000 0.218 224 A C 2.160 179.766 177.584 0.036 0.000 1.169 224 A CA 1.243 53.300 52.037 0.034 0.000 0.635 224 A CB -1.004 17.991 19.000 -0.009 0.000 0.810 224 A HN 0.324 nan 8.150 nan 0.000 0.445 225 L N -0.154 121.092 121.223 0.039 0.000 2.017 225 L HA -0.034 4.287 4.340 -0.031 0.000 0.208 225 L C 2.578 179.445 176.870 -0.004 0.000 1.073 225 L CA 2.350 57.206 54.840 0.027 0.000 0.745 225 L CB -0.765 41.314 42.059 0.034 0.000 0.894 225 L HN 0.297 nan 8.230 nan 0.000 0.432 226 A N -0.793 122.028 122.820 0.000 0.000 2.014 226 A HA 0.049 4.350 4.320 -0.031 0.000 0.218 226 A C 2.254 179.839 177.584 0.001 0.000 1.163 226 A CA 1.156 53.187 52.037 -0.010 0.000 0.652 226 A CB -1.352 17.670 19.000 0.036 0.000 0.808 226 A HN 0.545 nan 8.150 nan 0.000 0.449 227 G N -0.962 107.846 108.800 0.013 0.000 2.421 227 G HA2 -0.136 3.805 3.960 -0.031 0.000 0.217 227 G HA3 -0.136 3.805 3.960 -0.031 0.000 0.217 227 G C 1.510 176.408 174.900 -0.003 0.000 1.143 227 G CA 0.790 45.891 45.100 0.001 0.000 0.784 227 G HN 0.609 nan 8.290 nan 0.000 0.541 228 Q N -0.653 119.147 119.800 -0.001 0.000 2.378 228 Q HA 0.258 4.579 4.340 -0.031 0.000 0.205 228 Q C 0.689 176.683 176.000 -0.010 0.000 0.954 228 Q CA 0.008 55.810 55.803 -0.001 0.000 0.901 228 Q CB 0.125 28.867 28.738 0.007 0.000 0.981 228 Q HN 0.342 nan 8.270 nan 0.000 0.483 229 L N 1.098 122.306 121.223 -0.024 0.000 2.375 229 L HA 0.316 4.638 4.340 -0.031 0.000 0.268 229 L C -2.102 174.757 176.870 -0.019 0.000 1.058 229 L CA -2.404 52.410 54.840 -0.044 0.000 0.803 229 L CB 0.650 42.641 42.059 -0.112 0.000 1.212 229 L HN -0.199 nan 8.230 nan 0.000 0.451 230 P HA 0.000 nan 4.420 nan 0.000 0.257 230 P C 0.072 177.429 177.300 0.095 0.000 1.359 230 P CA 0.019 63.146 63.100 0.046 0.000 1.239 230 P CB -0.377 31.361 31.700 0.065 0.000 1.549 231 L N -0.026 121.247 121.223 0.083 0.000 2.912 231 L HA 0.367 4.688 4.340 -0.031 0.000 0.246 231 L C 1.091 178.049 176.870 0.146 0.000 1.371 231 L CA -0.317 54.604 54.840 0.135 0.000 1.196 231 L CB -0.800 41.303 42.059 0.074 0.000 1.596 231 L HN 0.110 nan 8.230 nan 0.000 0.429 232 G N 1.005 109.929 108.800 0.206 0.000 2.726 232 G HA2 0.064 4.005 3.960 -0.031 0.000 0.283 232 G HA3 0.064 4.005 3.960 -0.031 0.000 0.283 232 G C 0.564 175.323 174.900 -0.236 0.000 0.689 232 G CA -0.441 44.681 45.100 0.037 0.000 2.087 232 G HN 0.667 nan 8.290 nan 0.000 0.546 233 K N 0.750 121.069 120.400 -0.135 0.000 3.071 233 K HA -0.190 4.111 4.320 -0.031 0.000 0.262 233 K C -0.020 176.419 176.600 -0.269 0.000 0.977 233 K CA 0.746 56.934 56.287 -0.166 0.000 0.721 233 K CB -1.109 31.296 32.500 -0.159 0.000 1.293 233 K HN 0.688 nan 8.250 nan 0.000 0.475 234 H N 0.239 119.370 119.070 0.102 0.000 2.616 234 H HA 0.283 4.820 4.556 -0.031 0.000 0.353 234 H C 0.164 175.568 175.328 0.127 0.000 1.170 234 H CA -0.644 55.483 56.048 0.133 0.000 1.212 234 H CB 1.307 31.223 29.762 0.258 0.000 1.653 234 H HN 0.158 nan 8.280 nan 0.000 0.537 235 Q N 0.968 120.919 119.800 0.251 0.000 2.230 235 Q HA 0.300 4.621 4.340 -0.031 0.000 0.248 235 Q C -0.916 175.213 176.000 0.216 0.000 0.915 235 Q CA -0.975 54.931 55.803 0.173 0.000 0.900 235 Q CB 1.528 30.333 28.738 0.112 0.000 1.229 235 Q HN 0.249 nan 8.270 nan 0.000 0.439 236 L N 2.227 123.559 121.223 0.181 0.000 2.298 236 L HA 0.608 4.929 4.340 -0.031 0.000 0.284 236 L C -1.266 175.704 176.870 0.166 0.000 1.013 236 L CA -0.090 54.867 54.840 0.195 0.000 0.824 236 L CB 1.236 43.410 42.059 0.193 0.000 1.221 236 L HN 0.634 nan 8.230 nan 0.000 0.418 237 A N 6.779 129.690 122.820 0.152 0.000 2.301 237 A HA 0.779 5.081 4.320 -0.031 0.000 0.312 237 A C -0.514 177.137 177.584 0.111 0.000 1.182 237 A CA -0.510 51.603 52.037 0.127 0.000 0.826 237 A CB 0.300 19.366 19.000 0.110 0.000 1.134 237 A HN 0.825 nan 8.150 nan 0.000 0.501 238 I N -0.370 120.263 120.570 0.105 0.000 2.730 238 I HA 0.516 4.667 4.170 -0.031 0.000 0.298 238 I C -0.972 175.212 176.117 0.110 0.000 1.089 238 I CA -1.092 60.252 61.300 0.073 0.000 1.041 238 I CB 2.324 40.312 38.000 -0.019 0.000 1.235 238 I HN 0.387 nan 8.210 nan 0.000 0.423 239 N N 5.611 124.391 118.700 0.135 0.000 2.426 239 N HA 0.623 5.344 4.740 -0.031 0.000 0.275 239 N C -1.211 174.391 175.510 0.153 0.000 1.019 239 N CA -0.258 52.878 53.050 0.143 0.000 0.941 239 N CB 2.219 40.796 38.487 0.151 0.000 1.123 239 N HN 0.541 nan 8.380 nan 0.000 0.486 240 L N 2.186 123.492 121.223 0.138 0.000 2.408 240 L HA 0.479 4.800 4.340 -0.031 0.000 0.268 240 L C -0.024 176.912 176.870 0.110 0.000 0.986 240 L CA -0.807 54.119 54.840 0.142 0.000 0.820 240 L CB 2.269 44.418 42.059 0.150 0.000 1.303 240 L HN 0.224 nan 8.230 nan 0.000 0.411 241 L N 3.387 124.667 121.223 0.095 0.000 2.439 241 L HA 0.134 4.456 4.340 -0.031 0.000 0.269 241 L C -1.371 175.483 176.870 -0.026 0.000 1.179 241 L CA -1.443 53.420 54.840 0.038 0.000 0.828 241 L CB 0.474 42.598 42.059 0.108 0.000 1.106 241 L HN 0.397 nan 8.230 nan 0.000 0.467 242 P HA -0.170 nan 4.420 nan 0.000 0.215 242 P C 1.436 178.505 177.300 -0.385 0.000 1.157 242 P CA 1.496 64.237 63.100 -0.598 0.000 0.874 242 P CB 0.136 31.230 31.700 -1.010 0.000 0.790 243 G N -0.760 107.785 108.800 -0.426 0.000 2.442 243 G HA2 -0.245 3.696 3.960 -0.031 0.000 0.219 243 G HA3 -0.245 3.696 3.960 -0.031 0.000 0.219 243 G C 1.578 176.063 174.900 -0.691 0.000 1.141 243 G CA 1.037 45.686 45.100 -0.751 0.000 0.763 243 G HN 0.228 nan 8.290 nan 0.000 0.554 244 S N 0.372 115.879 115.700 -0.321 0.000 2.399 244 S HA 0.003 4.454 4.470 -0.031 0.000 0.231 244 S C 2.157 176.789 174.600 0.054 0.000 1.022 244 S CA 0.805 59.022 58.200 0.029 0.000 0.983 244 S CB -0.119 63.186 63.200 0.175 0.000 0.803 244 S HN 0.323 nan 8.310 nan 0.000 0.480 245 L N -0.997 120.281 121.223 0.091 0.000 2.298 245 L HA 0.138 4.459 4.340 -0.031 0.000 0.209 245 L C 2.192 179.171 176.870 0.182 0.000 1.084 245 L CA 0.789 55.726 54.840 0.163 0.000 0.816 245 L CB -0.337 41.882 42.059 0.266 0.000 0.967 245 L HN 0.303 nan 8.230 nan 0.000 0.460 246 Y N -0.379 119.904 120.300 -0.028 0.000 2.243 246 Y HA -0.131 4.401 4.550 -0.030 0.000 0.293 246 Y C 2.219 177.981 175.900 -0.229 0.000 1.124 246 Y CA 1.182 59.188 58.100 -0.158 0.000 1.159 246 Y CB 0.275 38.513 38.460 -0.369 0.000 1.008 246 Y HN 0.177 nan 8.280 nan 0.000 0.527 247 H N -0.729 118.263 119.070 -0.130 0.000 2.538 247 H HA 0.100 4.637 4.556 -0.032 0.000 0.286 247 H C -0.344 174.958 175.328 -0.043 0.000 1.035 247 H CA 0.219 56.160 56.048 -0.179 0.000 1.169 247 H CB -0.587 29.119 29.762 -0.094 0.000 1.417 247 H HN 0.354 nan 8.280 nan 0.000 0.567 248 H N 1.641 120.700 119.070 -0.018 0.000 2.479 248 H HA 0.094 4.631 4.556 -0.031 0.000 0.335 248 H C -1.285 174.030 175.328 -0.021 0.000 1.142 248 H CA -1.826 54.218 56.048 -0.007 0.000 1.234 248 H CB 2.408 32.166 29.762 -0.008 0.000 1.503 248 H HN 0.028 nan 8.280 nan 0.000 0.510 249 P HA -0.174 nan 4.420 nan 0.000 0.214 249 P C 0.030 177.363 177.300 0.055 0.000 1.169 249 P CA 1.414 64.440 63.100 -0.123 0.000 0.908 249 P CB 0.396 31.980 31.700 -0.194 0.000 0.791 250 D N -2.413 118.135 120.400 0.247 0.000 2.472 250 D HA 0.427 5.048 4.640 -0.031 0.000 0.248 250 D C 0.791 177.311 176.300 0.367 0.000 1.271 250 D CA -0.310 53.843 54.000 0.255 0.000 0.888 250 D CB 0.320 41.222 40.800 0.170 0.000 1.337 250 D HN -0.047 nan 8.370 nan 0.000 0.526 251 A N 1.436 124.426 122.820 0.283 0.000 1.902 251 A HA -0.091 4.210 4.320 -0.031 0.000 0.217 251 A C 2.053 179.721 177.584 0.140 0.000 1.181 251 A CA 1.580 53.660 52.037 0.072 0.000 0.623 251 A CB -0.390 18.630 19.000 0.034 0.000 0.818 251 A HN 0.407 nan 8.150 nan 0.000 0.443 252 V N 0.034 120.020 119.914 0.119 0.000 2.295 252 V HA -0.195 3.907 4.120 -0.031 0.000 0.246 252 V C 2.829 178.986 176.094 0.105 0.000 1.049 252 V CA 1.972 64.329 62.300 0.095 0.000 1.024 252 V CB -1.630 30.221 31.823 0.047 0.000 0.648 252 V HN 0.598 nan 8.190 nan 0.000 0.447 253 G N -1.535 107.335 108.800 0.118 0.000 2.440 253 G HA2 -0.327 3.614 3.960 -0.031 0.000 0.218 253 G HA3 -0.327 3.614 3.960 -0.031 0.000 0.218 253 G C 1.384 176.357 174.900 0.122 0.000 1.154 253 G CA 0.813 45.974 45.100 0.101 0.000 0.767 253 G HN 0.616 nan 8.290 nan 0.000 0.552 254 W N 0.992 122.308 121.300 0.027 0.000 2.355 254 W HA 0.025 4.666 4.660 -0.031 0.000 0.309 254 W C 2.426 178.956 176.519 0.020 0.000 1.206 254 W CA 1.153 58.507 57.345 0.015 0.000 1.284 254 W CB -0.215 29.210 29.460 -0.058 0.000 1.145 254 W HN 0.119 nan 8.180 nan 0.000 0.502 255 L N -0.206 121.231 121.223 0.358 0.000 2.083 255 L HA -0.268 4.053 4.340 -0.031 0.000 0.209 255 L C 2.465 179.328 176.870 -0.011 0.000 1.083 255 L CA 1.342 56.353 54.840 0.284 0.000 0.752 255 L CB -0.791 41.452 42.059 0.306 0.000 0.899 255 L HN 0.084 nan 8.230 nan 0.000 0.433 256 M N 0.174 119.754 119.600 -0.033 0.000 2.086 256 M HA -0.233 4.228 4.480 -0.031 0.000 0.261 256 M C 1.598 177.788 176.300 -0.184 0.000 1.067 256 M CA 1.894 57.130 55.300 -0.107 0.000 1.116 256 M CB -0.405 32.162 32.600 -0.055 0.000 1.348 256 M HN 0.081 nan 8.290 nan 0.000 0.407 257 D N -1.292 118.981 120.400 -0.212 0.000 2.144 257 D HA -0.126 4.495 4.640 -0.031 0.000 0.199 257 D C 2.112 178.193 176.300 -0.364 0.000 0.984 257 D CA 1.442 55.276 54.000 -0.277 0.000 0.834 257 D CB -0.180 40.433 40.800 -0.312 0.000 0.955 257 D HN 0.317 nan 8.370 nan 0.000 0.465 258 S N -0.661 114.753 115.700 -0.476 0.000 2.395 258 S HA -0.040 4.411 4.470 -0.031 0.000 0.225 258 S C 1.821 176.220 174.600 -0.336 0.000 1.027 258 S CA 0.533 58.472 58.200 -0.435 0.000 0.965 258 S CB -0.060 62.831 63.200 -0.516 0.000 0.812 258 S HN 0.303 nan 8.310 nan 0.000 0.482 259 L N -0.014 120.872 121.223 -0.562 0.000 2.179 259 L HA 0.300 4.621 4.340 -0.031 0.000 0.208 259 L C 1.927 178.541 176.870 -0.427 0.000 1.096 259 L CA 1.368 55.705 54.840 -0.838 0.000 0.779 259 L CB -0.693 40.667 42.059 -1.164 0.000 0.922 259 L HN 0.200 nan 8.230 nan 0.000 0.443 260 L N 0.465 121.504 121.223 -0.307 0.000 2.093 260 L HA -0.039 4.282 4.340 -0.031 0.000 0.208 260 L C 2.897 179.664 176.870 -0.171 0.000 1.085 260 L CA 1.050 55.767 54.840 -0.204 0.000 0.755 260 L CB -0.765 41.196 42.059 -0.164 0.000 0.904 260 L HN 0.456 nan 8.230 nan 0.000 0.435 261 A N -0.130 122.580 122.820 -0.183 0.000 2.067 261 A HA -0.042 4.259 4.320 -0.031 0.000 0.219 261 A C 2.166 179.678 177.584 -0.119 0.000 1.158 261 A CA 1.476 53.427 52.037 -0.144 0.000 0.661 261 A CB -0.426 18.479 19.000 -0.159 0.000 0.801 261 A HN 0.382 nan 8.150 nan 0.000 0.452 262 A N -1.544 121.195 122.820 -0.135 0.000 2.345 262 A HA 0.456 4.757 4.320 -0.031 0.000 0.225 262 A C 1.451 178.986 177.584 -0.082 0.000 1.243 262 A CA 0.860 52.843 52.037 -0.090 0.000 0.875 262 A CB -0.935 18.032 19.000 -0.054 0.000 0.929 262 A HN 1.834 nan 8.150 nan 0.000 0.502 263 G N -0.989 107.753 108.800 -0.096 0.000 2.248 263 G HA2 -0.123 3.818 3.960 -0.031 0.000 0.263 263 G HA3 -0.123 3.818 3.960 -0.031 0.000 0.263 263 G C -0.435 174.416 174.900 -0.081 0.000 1.082 263 G CA 0.304 45.359 45.100 -0.076 0.000 0.863 263 G HN 0.389 nan 8.290 nan 0.000 0.495 264 L N -0.442 120.707 121.223 -0.124 0.000 2.323 264 L HA 0.768 5.090 4.340 -0.031 0.000 0.265 264 L C 0.515 177.307 176.870 -0.130 0.000 1.012 264 L CA -1.413 53.350 54.840 -0.129 0.000 0.820 264 L CB 1.605 43.543 42.059 -0.201 0.000 1.334 264 L HN 0.170 nan 8.230 nan 0.000 0.427 265 R N 2.684 123.126 120.500 -0.096 0.000 2.486 265 R HA 0.354 4.676 4.340 -0.031 0.000 0.286 265 R C -1.735 174.508 176.300 -0.095 0.000 0.999 265 R CA -1.873 54.176 56.100 -0.084 0.000 0.993 265 R CB 0.736 31.005 30.300 -0.052 0.000 1.084 265 R HN 0.350 nan 8.270 nan 0.000 0.487 266 P HA -0.217 nan 4.420 nan 0.000 0.216 266 P C 0.497 177.773 177.300 -0.041 0.000 1.154 266 P CA 1.559 64.614 63.100 -0.076 0.000 0.865 266 P CB 0.104 31.770 31.700 -0.057 0.000 0.789 267 D N -0.607 119.776 120.400 -0.029 0.000 2.347 267 D HA -0.131 4.490 4.640 -0.031 0.000 0.215 267 D C 1.641 177.944 176.300 0.004 0.000 0.976 267 D CA 0.523 54.519 54.000 -0.008 0.000 0.884 267 D CB -0.524 40.271 40.800 -0.009 0.000 0.915 267 D HN 0.300 nan 8.370 nan 0.000 0.526 268 Q N 0.345 120.143 119.800 -0.004 0.000 2.389 268 Q HA 0.080 4.401 4.340 -0.031 0.000 0.204 268 Q C 0.227 176.255 176.000 0.047 0.000 0.944 268 Q CA 0.262 56.078 55.803 0.022 0.000 0.908 268 Q CB 0.956 29.701 28.738 0.011 0.000 1.002 268 Q HN 0.145 nan 8.270 nan 0.000 0.493 269 V N 1.770 121.702 119.914 0.031 0.000 2.394 269 V HA 0.317 4.419 4.120 -0.031 0.000 0.282 269 V C -0.524 175.625 176.094 0.092 0.000 1.031 269 V CA -0.561 61.786 62.300 0.079 0.000 0.881 269 V CB 1.396 33.248 31.823 0.048 0.000 0.982 269 V HN 0.140 nan 8.190 nan 0.000 0.451 270 L N 6.144 127.437 121.223 0.118 0.000 2.356 270 L HA 0.641 4.962 4.340 -0.031 0.000 0.277 270 L C -0.788 176.158 176.870 0.126 0.000 0.996 270 L CA -0.429 54.475 54.840 0.107 0.000 0.822 270 L CB 1.328 43.441 42.059 0.090 0.000 1.256 270 L HN 0.426 nan 8.230 nan 0.000 0.413 271 I N 4.009 124.654 120.570 0.125 0.000 2.342 271 I HA 0.301 4.452 4.170 -0.031 0.000 0.291 271 I C 0.048 176.247 176.117 0.136 0.000 1.010 271 I CA -0.176 61.206 61.300 0.136 0.000 1.308 271 I CB 1.148 39.230 38.000 0.136 0.000 1.400 271 I HN 0.695 nan 8.210 nan 0.000 0.488 272 E N 5.670 125.951 120.200 0.134 0.000 2.146 272 E HA 0.468 4.799 4.350 -0.031 0.000 0.282 272 E C -0.761 175.923 176.600 0.141 0.000 0.989 272 E CA -0.576 55.903 56.400 0.132 0.000 0.799 272 E CB 2.218 31.987 29.700 0.114 0.000 1.088 272 E HN 0.465 nan 8.360 nan 0.000 0.397 273 V N 0.067 120.076 119.914 0.159 0.000 2.604 273 V HA 0.442 4.543 4.120 -0.031 0.000 0.305 273 V C 0.289 176.452 176.094 0.116 0.000 1.043 273 V CA -1.164 61.226 62.300 0.149 0.000 0.888 273 V CB 1.271 33.228 31.823 0.223 0.000 0.995 273 V HN 0.703 nan 8.190 nan 0.000 0.429 274 T N -0.278 114.313 114.554 0.061 0.000 2.930 274 T HA 0.185 4.516 4.350 -0.031 0.000 0.306 274 T C 0.863 175.568 174.700 0.007 0.000 1.045 274 T CA 0.376 62.493 62.100 0.028 0.000 1.134 274 T CB 1.364 70.226 68.868 -0.010 0.000 0.961 274 T HN 0.944 nan 8.240 nan 0.000 0.545 275 E N 1.608 121.802 120.200 -0.011 0.000 2.058 275 E HA -0.219 4.112 4.350 -0.031 0.000 0.194 275 E C 2.218 178.734 176.600 -0.140 0.000 0.997 275 E CA 1.851 58.219 56.400 -0.053 0.000 0.801 275 E CB -0.344 29.273 29.700 -0.139 0.000 0.746 275 E HN 0.956 nan 8.360 nan 0.000 0.450 276 T N -1.533 112.892 114.554 -0.215 0.000 2.788 276 T HA -0.129 4.202 4.350 -0.031 0.000 0.268 276 T C 1.494 176.051 174.700 -0.238 0.000 1.044 276 T CA 1.400 63.285 62.100 -0.359 0.000 1.139 276 T CB -0.283 68.329 68.868 -0.426 0.000 0.867 276 T HN 0.194 nan 8.240 nan 0.000 0.454 277 E N 0.407 120.518 120.200 -0.148 0.000 2.502 277 E HA 0.137 4.468 4.350 -0.031 0.000 0.194 277 E C 1.790 178.301 176.600 -0.148 0.000 1.062 277 E CA 0.007 56.331 56.400 -0.127 0.000 0.867 277 E CB 0.209 29.844 29.700 -0.109 0.000 0.888 277 E HN 0.393 nan 8.360 nan 0.000 0.510 278 V N 0.828 120.688 119.914 -0.089 0.000 2.795 278 V HA -0.097 4.004 4.120 -0.031 0.000 0.243 278 V C 2.105 178.229 176.094 0.050 0.000 1.069 278 V CA 0.782 63.072 62.300 -0.017 0.000 1.089 278 V CB -0.123 31.779 31.823 0.133 0.000 0.756 278 V HN 0.308 nan 8.190 nan 0.000 0.471 279 I N 0.459 121.033 120.570 0.007 0.000 2.226 279 I HA -0.107 4.045 4.170 -0.031 0.000 0.245 279 I C 1.682 177.829 176.117 0.051 0.000 1.100 279 I CA 1.894 63.207 61.300 0.022 0.000 1.374 279 I CB -1.073 36.901 38.000 -0.045 0.000 1.057 279 I HN 0.346 nan 8.210 nan 0.000 0.413 280 T N -2.851 111.714 114.554 0.019 0.000 3.285 280 T HA 0.390 4.721 4.350 -0.031 0.000 0.232 280 T C 0.316 175.010 174.700 -0.010 0.000 0.973 280 T CA -0.162 61.959 62.100 0.035 0.000 1.023 280 T CB -0.081 68.825 68.868 0.063 0.000 1.158 280 T HN 0.602 nan 8.240 nan 0.000 0.590 281 C N -0.324 118.971 119.300 -0.008 0.000 5.077 281 C HA 0.265 4.706 4.460 -0.031 0.000 0.403 281 C C 1.470 176.426 174.990 -0.057 0.000 1.589 281 C CA -0.550 58.398 59.018 -0.117 0.000 2.057 281 C CB -1.281 26.301 27.740 -0.262 0.000 2.762 281 C HN 0.694 nan 8.230 nan 0.000 0.560 282 F N 3.623 123.537 119.950 -0.061 0.000 2.043 282 F HA -0.145 4.364 4.527 -0.030 0.000 0.297 282 F C 1.835 177.621 175.800 -0.023 0.000 1.121 282 F CA 3.099 61.093 58.000 -0.011 0.000 1.199 282 F CB -0.236 38.772 39.000 0.012 0.000 0.968 282 F HN 0.483 nan 8.300 nan 0.000 0.478 283 D N -0.465 119.840 120.400 -0.158 0.000 2.149 283 D HA -0.285 4.336 4.640 -0.031 0.000 0.198 283 D C 1.758 177.895 176.300 -0.272 0.000 0.990 283 D CA 1.746 55.589 54.000 -0.261 0.000 0.839 283 D CB -0.782 40.002 40.800 -0.027 0.000 0.948 283 D HN 0.541 nan 8.370 nan 0.000 0.460 284 Q N -1.145 118.518 119.800 -0.228 0.000 2.230 284 Q HA -0.007 4.314 4.340 -0.031 0.000 0.202 284 Q C 1.161 176.978 176.000 -0.305 0.000 0.963 284 Q CA 0.526 56.170 55.803 -0.265 0.000 0.866 284 Q CB -0.111 28.384 28.738 -0.405 0.000 0.931 284 Q HN 0.300 nan 8.270 nan 0.000 0.452 285 F N 1.174 120.805 119.950 -0.532 0.000 2.776 285 F HA 0.201 4.710 4.527 -0.031 0.000 0.300 285 F C 1.550 177.091 175.800 -0.432 0.000 1.116 285 F CA -0.169 57.547 58.000 -0.474 0.000 1.375 285 F CB 0.155 38.909 39.000 -0.411 0.000 1.109 285 F HN -0.129 nan 8.300 nan 0.000 0.585 286 R N 0.440 120.631 120.500 -0.515 0.000 2.091 286 R HA -0.179 4.143 4.340 -0.031 0.000 0.238 286 R C 1.932 178.009 176.300 -0.372 0.000 1.136 286 R CA 1.892 57.645 56.100 -0.577 0.000 0.959 286 R CB -0.300 29.670 30.300 -0.550 0.000 0.856 286 R HN 0.262 nan 8.270 nan 0.000 0.437 287 K N 0.207 120.459 120.400 -0.248 0.000 2.147 287 K HA -0.071 4.231 4.320 -0.031 0.000 0.205 287 K C 1.973 178.469 176.600 -0.175 0.000 1.049 287 K CA 1.207 57.402 56.287 -0.153 0.000 0.936 287 K CB -0.058 32.403 32.500 -0.066 0.000 0.722 287 K HN 0.005 nan 8.250 nan 0.000 0.446 288 V N 1.674 121.425 119.914 -0.272 0.000 2.407 288 V HA -0.153 3.948 4.120 -0.031 0.000 0.245 288 V C 2.116 177.987 176.094 -0.372 0.000 1.041 288 V CA 1.304 63.421 62.300 -0.305 0.000 1.040 288 V CB -0.524 31.060 31.823 -0.398 0.000 0.671 288 V HN 0.207 nan 8.190 nan 0.000 0.455 289 L N 0.222 121.124 121.223 -0.536 0.000 2.083 289 L HA -0.191 4.130 4.340 -0.031 0.000 0.209 289 L C 2.541 179.296 176.870 -0.191 0.000 1.083 289 L CA 1.958 56.558 54.840 -0.399 0.000 0.752 289 L CB -0.760 40.992 42.059 -0.511 0.000 0.899 289 L HN 0.293 nan 8.230 nan 0.000 0.433 290 K N 0.757 121.052 120.400 -0.174 0.000 2.026 290 K HA -0.188 4.113 4.320 -0.031 0.000 0.208 290 K C 2.197 178.759 176.600 -0.064 0.000 1.048 290 K CA 1.455 57.689 56.287 -0.088 0.000 0.929 290 K CB -0.145 32.305 32.500 -0.084 0.000 0.713 290 K HN 0.258 nan 8.250 nan 0.000 0.439 291 A N 1.157 123.929 122.820 -0.078 0.000 1.930 291 A HA -0.089 4.213 4.320 -0.031 0.000 0.217 291 A C 2.102 179.666 177.584 -0.033 0.000 1.175 291 A CA 1.150 53.160 52.037 -0.046 0.000 0.627 291 A CB -0.516 18.461 19.000 -0.040 0.000 0.815 291 A HN 0.335 nan 8.150 nan 0.000 0.443 292 L N -1.141 120.053 121.223 -0.048 0.000 2.093 292 L HA -0.164 4.157 4.340 -0.031 0.000 0.208 292 L C 2.903 179.769 176.870 -0.006 0.000 1.085 292 L CA 0.941 55.768 54.840 -0.022 0.000 0.755 292 L CB -0.448 41.593 42.059 -0.029 0.000 0.904 292 L HN 0.310 nan 8.230 nan 0.000 0.435 293 R N -0.146 120.350 120.500 -0.007 0.000 2.080 293 R HA -0.132 4.189 4.340 -0.031 0.000 0.236 293 R C 2.213 178.514 176.300 0.003 0.000 1.137 293 R CA 1.467 57.573 56.100 0.010 0.000 0.943 293 R CB -0.903 29.408 30.300 0.019 0.000 0.846 293 R HN 0.236 nan 8.270 nan 0.000 0.431 294 V N 1.285 121.196 119.914 -0.005 0.000 2.392 294 V HA -0.233 3.868 4.120 -0.031 0.000 0.249 294 V C 2.578 178.668 176.094 -0.008 0.000 1.059 294 V CA 1.844 64.141 62.300 -0.006 0.000 1.051 294 V CB -0.947 30.870 31.823 -0.009 0.000 0.658 294 V HN 0.354 nan 8.190 nan 0.000 0.455 295 A N -0.549 122.266 122.820 -0.009 0.000 1.933 295 A HA 0.149 4.450 4.320 -0.031 0.000 0.218 295 A C 2.195 179.770 177.584 -0.015 0.000 1.175 295 A CA 2.120 54.150 52.037 -0.012 0.000 0.628 295 A CB -0.619 18.376 19.000 -0.008 0.000 0.814 295 A HN 1.257 nan 8.150 nan 0.000 0.444 296 G N -3.171 105.624 108.800 -0.008 0.000 2.229 296 G HA2 -0.158 3.783 3.960 -0.031 0.000 0.189 296 G HA3 -0.158 3.783 3.960 -0.031 0.000 0.189 296 G C 0.226 175.126 174.900 -0.000 0.000 1.000 296 G CA 0.088 45.184 45.100 -0.007 0.000 0.663 296 G HN 0.334 nan 8.290 nan 0.000 0.493 297 M N 0.534 120.138 119.600 0.006 0.000 2.240 297 M HA 0.514 4.975 4.480 -0.031 0.000 0.333 297 M C 0.596 176.918 176.300 0.037 0.000 1.110 297 M CA 0.158 55.472 55.300 0.022 0.000 1.173 297 M CB 0.765 33.386 32.600 0.035 0.000 1.458 297 M HN 0.036 nan 8.290 nan 0.000 0.458 298 K N 1.606 122.036 120.400 0.050 0.000 2.095 298 K HA 0.701 5.002 4.320 -0.031 0.000 0.252 298 K C -1.378 175.271 176.600 0.082 0.000 0.977 298 K CA -0.428 55.894 56.287 0.058 0.000 0.900 298 K CB 1.278 33.808 32.500 0.050 0.000 1.060 298 K HN 0.494 nan 8.250 nan 0.000 0.449 299 L N 0.980 122.261 121.223 0.097 0.000 2.385 299 L HA 0.726 5.047 4.340 -0.031 0.000 0.273 299 L C -1.396 175.554 176.870 0.133 0.000 0.990 299 L CA -0.442 54.480 54.840 0.136 0.000 0.821 299 L CB 1.815 43.990 42.059 0.194 0.000 1.279 299 L HN 0.734 nan 8.230 nan 0.000 0.412 300 A N 5.265 128.168 122.820 0.138 0.000 2.350 300 A HA 0.692 4.993 4.320 -0.031 0.000 0.324 300 A C -0.885 176.796 177.584 0.162 0.000 1.118 300 A CA -0.613 51.494 52.037 0.116 0.000 0.783 300 A CB 1.079 20.131 19.000 0.086 0.000 1.236 300 A HN 0.512 nan 8.150 nan 0.000 0.457 301 I N 2.888 123.551 120.570 0.156 0.000 2.308 301 I HA 0.121 4.272 4.170 -0.031 0.000 0.293 301 I C 0.050 176.268 176.117 0.168 0.000 1.078 301 I CA -0.006 61.416 61.300 0.202 0.000 1.292 301 I CB 0.201 38.362 38.000 0.269 0.000 1.423 301 I HN 0.611 nan 8.210 nan 0.000 0.493 302 D N 6.160 126.644 120.400 0.139 0.000 2.341 302 D HA 0.045 4.666 4.640 -0.031 0.000 0.245 302 D C 0.050 176.410 176.300 0.101 0.000 1.106 302 D CA 0.315 54.380 54.000 0.108 0.000 0.905 302 D CB 0.851 41.704 40.800 0.090 0.000 1.202 302 D HN 0.432 nan 8.370 nan 0.000 0.426 303 D N 1.858 122.313 120.400 0.092 0.000 2.705 303 D HA -0.279 4.342 4.640 -0.031 0.000 0.240 303 D C -0.337 176.010 176.300 0.078 0.000 1.137 303 D CA 0.382 54.422 54.000 0.068 0.000 0.677 303 D CB -1.876 38.938 40.800 0.023 0.000 1.049 303 D HN 0.312 nan 8.370 nan 0.000 0.427 304 F N 0.427 120.371 119.950 -0.010 0.000 2.504 304 F HA 0.379 4.888 4.527 -0.031 0.000 0.369 304 F C 1.765 177.555 175.800 -0.017 0.000 1.082 304 F CA 1.753 59.743 58.000 -0.017 0.000 1.216 304 F CB 0.722 39.711 39.000 -0.019 0.000 1.108 304 F HN 0.269 nan 8.300 nan 0.000 0.554 305 G N 3.336 111.973 108.800 -0.273 0.000 2.308 305 G HA2 -0.185 3.756 3.960 -0.031 0.000 0.221 305 G HA3 -0.185 3.756 3.960 -0.031 0.000 0.221 305 G C 0.268 175.110 174.900 -0.097 0.000 1.032 305 G CA -0.237 44.793 45.100 -0.116 0.000 0.623 305 G HN 1.220 nan 8.290 nan 0.000 0.506 306 A N 0.814 123.586 122.820 -0.080 0.000 2.511 306 A HA 0.673 4.974 4.320 -0.031 0.000 0.242 306 A C 2.031 179.556 177.584 -0.100 0.000 1.069 306 A CA 2.062 54.062 52.037 -0.061 0.000 0.763 306 A CB -0.196 18.779 19.000 -0.043 0.000 1.001 306 A HN 2.559 nan 8.150 nan 0.000 0.498 307 G N 1.082 109.859 108.800 -0.038 0.000 2.561 307 G HA2 -0.236 3.706 3.960 -0.031 0.000 0.289 307 G HA3 -0.236 3.706 3.960 -0.031 0.000 0.289 307 G C 0.036 174.966 174.900 0.051 0.000 1.169 307 G CA 1.008 46.117 45.100 0.016 0.000 0.980 307 G HN 2.281 nan 8.290 nan 0.000 0.550 308 Y N 0.406 120.664 120.300 -0.071 0.000 2.638 308 Y HA 0.793 5.322 4.550 -0.034 0.000 0.367 308 Y C 0.177 176.019 175.900 -0.097 0.000 1.001 308 Y CA -0.502 57.555 58.100 -0.072 0.000 1.133 308 Y CB 0.147 38.578 38.460 -0.048 0.000 1.199 308 Y HN 0.822 nan 8.280 nan 0.000 0.642 309 S N -0.727 114.865 115.700 -0.181 0.000 2.615 309 S HA 0.955 5.407 4.470 -0.031 0.000 0.269 309 S C -0.184 174.204 174.600 -0.353 0.000 1.161 309 S CA -0.481 57.571 58.200 -0.247 0.000 0.817 309 S CB 1.716 64.722 63.200 -0.324 0.000 1.131 309 S HN 0.926 nan 8.310 nan 0.000 0.467 310 G N -0.355 108.236 108.800 -0.348 0.000 2.604 310 G HA2 0.454 4.395 3.960 -0.031 0.000 0.242 310 G HA3 0.454 4.395 3.960 -0.031 0.000 0.242 310 G C -0.360 174.523 174.900 -0.028 0.000 1.208 310 G CA -0.758 44.138 45.100 -0.340 0.000 0.912 310 G HN 0.581 nan 8.290 nan 0.000 0.502 311 L N 1.566 122.890 121.223 0.170 0.000 2.376 311 L HA 0.026 4.348 4.340 -0.031 0.000 0.219 311 L C 2.940 179.853 176.870 0.071 0.000 1.133 311 L CA 1.502 56.464 54.840 0.203 0.000 0.816 311 L CB -0.223 41.921 42.059 0.141 0.000 0.933 311 L HN 0.519 nan 8.230 nan 0.000 0.449 312 S N 0.311 116.027 115.700 0.026 0.000 2.419 312 S HA -0.194 4.257 4.470 -0.031 0.000 0.233 312 S C 1.876 176.456 174.600 -0.033 0.000 1.016 312 S CA 0.865 59.061 58.200 -0.006 0.000 0.974 312 S CB -0.544 62.649 63.200 -0.011 0.000 0.786 312 S HN 0.357 nan 8.310 nan 0.000 0.492 313 L N 1.699 122.904 121.223 -0.030 0.000 2.083 313 L HA 0.094 4.415 4.340 -0.031 0.000 0.209 313 L C 1.990 178.808 176.870 -0.087 0.000 1.083 313 L CA 1.544 56.350 54.840 -0.056 0.000 0.752 313 L CB -0.597 41.464 42.059 0.002 0.000 0.899 313 L HN 0.327 nan 8.230 nan 0.000 0.433 314 L N -1.119 120.070 121.223 -0.056 0.000 2.465 314 L HA -0.105 4.216 4.340 -0.031 0.000 0.224 314 L C 2.097 178.905 176.870 -0.103 0.000 1.145 314 L CA 0.994 55.762 54.840 -0.120 0.000 0.834 314 L CB -1.198 40.812 42.059 -0.082 0.000 0.944 314 L HN 0.306 nan 8.230 nan 0.000 0.451 315 T N -0.898 113.614 114.554 -0.071 0.000 2.777 315 T HA -0.083 4.248 4.350 -0.031 0.000 0.266 315 T C 1.972 176.642 174.700 -0.050 0.000 1.040 315 T CA 0.781 62.851 62.100 -0.050 0.000 1.141 315 T CB -0.048 68.799 68.868 -0.035 0.000 0.868 315 T HN 0.295 nan 8.240 nan 0.000 0.444 316 R N 1.321 121.755 120.500 -0.109 0.000 2.089 316 R HA 0.145 4.466 4.340 -0.031 0.000 0.222 316 R C 1.158 177.502 176.300 0.073 0.000 1.151 316 R CA 0.868 56.887 56.100 -0.136 0.000 0.908 316 R CB -1.105 28.801 30.300 -0.658 0.000 0.813 316 R HN 0.549 nan 8.270 nan 0.000 0.440 317 F N 0.320 120.183 119.950 -0.146 0.000 2.598 317 F HA 0.593 5.101 4.527 -0.032 0.000 0.327 317 F C -1.312 174.496 175.800 0.014 0.000 1.057 317 F CA -1.637 56.391 58.000 0.047 0.000 0.957 317 F CB 1.256 40.403 39.000 0.245 0.000 1.278 317 F HN -0.159 nan 8.300 nan 0.000 0.484 318 Q N 3.417 122.948 119.800 -0.447 0.000 2.327 318 Q HA 0.478 4.799 4.340 -0.031 0.000 0.270 318 Q C -2.577 173.120 176.000 -0.505 0.000 1.022 318 Q CA -1.954 53.528 55.803 -0.535 0.000 0.773 318 Q CB 1.718 30.329 28.738 -0.211 0.000 1.251 318 Q HN 0.467 nan 8.270 nan 0.000 0.457 319 P HA 0.103 nan 4.420 nan 0.000 0.274 319 P C -0.467 176.780 177.300 -0.089 0.000 1.256 319 P CA -0.237 62.749 63.100 -0.191 0.000 0.795 319 P CB 1.229 32.844 31.700 -0.141 0.000 1.038 320 D N -0.688 119.709 120.400 -0.005 0.000 2.249 320 D HA -0.009 4.612 4.640 -0.031 0.000 0.205 320 D C 0.716 176.996 176.300 -0.033 0.000 0.962 320 D CA 1.398 55.391 54.000 -0.012 0.000 0.860 320 D CB 0.678 41.489 40.800 0.019 0.000 0.955 320 D HN 0.364 nan 8.370 nan 0.000 0.505 321 K N 0.368 120.752 120.400 -0.026 0.000 2.502 321 K HA 0.486 4.787 4.320 -0.031 0.000 0.257 321 K C -1.712 174.855 176.600 -0.054 0.000 0.938 321 K CA -0.546 55.716 56.287 -0.042 0.000 0.819 321 K CB 2.242 34.736 32.500 -0.012 0.000 1.333 321 K HN -0.197 nan 8.250 nan 0.000 0.434 322 I N 3.465 123.972 120.570 -0.105 0.000 2.466 322 I HA 0.292 4.443 4.170 -0.031 0.000 0.289 322 I C -0.735 175.326 176.117 -0.094 0.000 1.026 322 I CA -0.855 60.364 61.300 -0.135 0.000 1.078 322 I CB 2.013 39.795 38.000 -0.363 0.000 1.249 322 I HN 0.403 nan 8.210 nan 0.000 0.429 323 K N 6.146 126.546 120.400 -0.001 0.000 2.292 323 K HA 0.405 4.706 4.320 -0.031 0.000 0.270 323 K C -0.778 175.868 176.600 0.076 0.000 1.062 323 K CA -0.649 55.650 56.287 0.021 0.000 0.916 323 K CB 1.760 34.287 32.500 0.046 0.000 1.166 323 K HN 0.292 nan 8.250 nan 0.000 0.458 324 V N 3.033 122.970 119.914 0.038 0.000 2.493 324 V HA -0.083 4.018 4.120 -0.031 0.000 0.292 324 V C 0.596 176.745 176.094 0.091 0.000 1.016 324 V CA -0.027 62.331 62.300 0.098 0.000 1.097 324 V CB 0.185 32.037 31.823 0.048 0.000 0.947 324 V HN 0.703 nan 8.190 nan 0.000 0.479 325 D N 4.035 124.500 120.400 0.109 0.000 2.378 325 D HA 0.278 4.900 4.640 -0.031 0.000 0.238 325 D C 1.141 177.471 176.300 0.050 0.000 1.180 325 D CA 0.590 54.629 54.000 0.065 0.000 0.895 325 D CB 1.278 42.106 40.800 0.046 0.000 1.192 325 D HN 0.599 nan 8.370 nan 0.000 0.438 326 A N 2.243 125.081 122.820 0.029 0.000 2.019 326 A HA -0.149 4.152 4.320 -0.031 0.000 0.219 326 A C 1.913 179.512 177.584 0.024 0.000 1.164 326 A CA 1.514 53.564 52.037 0.021 0.000 0.644 326 A CB -0.612 18.382 19.000 -0.010 0.000 0.805 326 A HN 0.748 nan 8.150 nan 0.000 0.449 327 E N -0.202 120.010 120.200 0.021 0.000 2.160 327 E HA -0.136 4.195 4.350 -0.031 0.000 0.195 327 E C 1.759 178.372 176.600 0.022 0.000 0.991 327 E CA 1.113 57.523 56.400 0.017 0.000 0.810 327 E CB -0.210 29.497 29.700 0.012 0.000 0.742 327 E HN 0.661 nan 8.360 nan 0.000 0.466 328 L N -0.969 120.275 121.223 0.035 0.000 2.209 328 L HA -0.040 4.281 4.340 -0.031 0.000 0.207 328 L C 2.018 178.916 176.870 0.047 0.000 1.094 328 L CA 0.227 55.090 54.840 0.039 0.000 0.790 328 L CB 0.109 42.204 42.059 0.060 0.000 0.932 328 L HN 0.073 nan 8.230 nan 0.000 0.447 329 V N -1.132 118.818 119.914 0.061 0.000 2.719 329 V HA -0.050 4.052 4.120 -0.031 0.000 0.252 329 V C 1.204 177.345 176.094 0.077 0.000 1.065 329 V CA 0.520 62.871 62.300 0.086 0.000 1.086 329 V CB -0.586 31.299 31.823 0.104 0.000 0.700 329 V HN 0.289 nan 8.190 nan 0.000 0.467 330 R N 1.589 122.120 120.500 0.052 0.000 2.486 330 R HA -0.010 4.311 4.340 -0.031 0.000 0.303 330 R C 0.235 176.563 176.300 0.048 0.000 0.958 330 R CA 0.353 56.482 56.100 0.048 0.000 1.077 330 R CB -0.990 29.326 30.300 0.027 0.000 0.921 330 R HN 0.411 nan 8.270 nan 0.000 0.406 331 D N 1.772 122.235 120.400 0.106 0.000 2.701 331 D HA -0.257 4.364 4.640 -0.031 0.000 0.235 331 D C 0.991 177.253 176.300 -0.063 0.000 1.155 331 D CA 0.693 54.748 54.000 0.092 0.000 0.649 331 D CB -0.999 39.785 40.800 -0.028 0.000 1.050 331 D HN 0.667 nan 8.370 nan 0.000 0.425 332 I N 0.398 120.981 120.570 0.023 0.000 2.830 332 I HA -0.239 3.912 4.170 -0.031 0.000 0.263 332 I C 2.326 178.227 176.117 -0.360 0.000 1.230 332 I CA 0.916 62.159 61.300 -0.095 0.000 1.480 332 I CB 0.085 38.104 38.000 0.031 0.000 1.095 332 I HN 0.274 nan 8.210 nan 0.000 0.455 333 H N 1.189 119.933 119.070 -0.543 0.000 2.495 333 H HA -0.063 4.477 4.556 -0.026 0.000 0.287 333 H C 1.757 176.546 175.328 -0.897 0.000 1.033 333 H CA 1.512 56.864 56.048 -1.159 0.000 1.307 333 H CB -0.580 28.828 29.762 -0.591 0.000 1.401 333 H HN 0.606 nan 8.280 nan 0.000 0.555 334 I N -1.954 118.041 120.570 -0.959 0.000 4.082 334 I HA 0.322 4.473 4.170 -0.031 0.000 0.337 334 I C 0.296 176.177 176.117 -0.395 0.000 1.352 334 I CA -0.404 60.515 61.300 -0.634 0.000 1.097 334 I CB 0.730 38.370 38.000 -0.600 0.000 1.048 334 I HN 0.017 nan 8.210 nan 0.000 0.393 335 S N 1.333 116.801 115.700 -0.386 0.000 2.520 335 S HA 0.578 5.029 4.470 -0.031 0.000 0.324 335 S C 1.131 175.584 174.600 -0.244 0.000 1.069 335 S CA -0.217 57.834 58.200 -0.248 0.000 1.121 335 S CB 1.184 64.272 63.200 -0.187 0.000 0.971 335 S HN 0.440 nan 8.310 nan 0.000 0.463 336 G N 3.126 111.804 108.800 -0.202 0.000 2.448 336 G HA2 -0.093 3.848 3.960 -0.031 0.000 0.218 336 G HA3 -0.093 3.848 3.960 -0.031 0.000 0.218 336 G C 1.171 175.948 174.900 -0.205 0.000 1.135 336 G CA 1.080 46.052 45.100 -0.214 0.000 0.784 336 G HN 0.684 nan 8.290 nan 0.000 0.543 337 T N 0.974 115.443 114.554 -0.140 0.000 2.737 337 T HA -0.062 4.270 4.350 -0.031 0.000 0.265 337 T C 2.313 176.957 174.700 -0.093 0.000 1.038 337 T CA 1.325 63.365 62.100 -0.100 0.000 1.144 337 T CB -0.121 68.704 68.868 -0.072 0.000 0.866 337 T HN 0.292 nan 8.240 nan 0.000 0.434 338 K N 0.927 121.269 120.400 -0.097 0.000 2.097 338 K HA -0.058 4.243 4.320 -0.031 0.000 0.205 338 K C 2.673 179.234 176.600 -0.065 0.000 1.050 338 K CA 1.033 57.282 56.287 -0.063 0.000 0.938 338 K CB -0.146 32.319 32.500 -0.059 0.000 0.718 338 K HN 0.393 nan 8.250 nan 0.000 0.442 339 Q N 0.305 120.024 119.800 -0.136 0.000 2.045 339 Q HA -0.198 4.123 4.340 -0.031 0.000 0.206 339 Q C 2.218 178.113 176.000 -0.174 0.000 0.991 339 Q CA 1.877 57.588 55.803 -0.153 0.000 0.851 339 Q CB -0.247 28.306 28.738 -0.307 0.000 0.911 339 Q HN 0.368 nan 8.270 nan 0.000 0.418 340 A N 0.611 123.267 122.820 -0.273 0.000 1.902 340 A HA -0.172 4.129 4.320 -0.031 0.000 0.217 340 A C 2.037 179.637 177.584 0.025 0.000 1.181 340 A CA 1.160 53.128 52.037 -0.115 0.000 0.623 340 A CB -0.648 18.289 19.000 -0.104 0.000 0.818 340 A HN 0.322 nan 8.150 nan 0.000 0.443 341 I N -0.482 120.092 120.570 0.005 0.000 2.127 341 I HA -0.232 3.919 4.170 -0.031 0.000 0.241 341 I C 2.367 178.523 176.117 0.064 0.000 1.075 341 I CA 1.375 62.700 61.300 0.042 0.000 1.334 341 I CB -0.342 37.679 38.000 0.035 0.000 1.040 341 I HN 0.163 nan 8.210 nan 0.000 0.405 342 V N 0.916 120.866 119.914 0.060 0.000 2.358 342 V HA -0.245 3.856 4.120 -0.031 0.000 0.246 342 V C 2.689 178.827 176.094 0.073 0.000 1.047 342 V CA 1.833 64.173 62.300 0.066 0.000 1.035 342 V CB -0.971 30.895 31.823 0.072 0.000 0.658 342 V HN 0.489 nan 8.190 nan 0.000 0.452 343 A N -0.830 122.065 122.820 0.125 0.000 1.978 343 A HA -0.249 4.052 4.320 -0.031 0.000 0.220 343 A C 2.537 180.179 177.584 0.097 0.000 1.170 343 A CA 2.314 54.444 52.037 0.156 0.000 0.636 343 A CB -0.668 18.532 19.000 0.333 0.000 0.810 343 A HN 0.468 nan 8.150 nan 0.000 0.448 344 S N -0.943 114.812 115.700 0.091 0.000 2.371 344 S HA -0.087 4.364 4.470 -0.031 0.000 0.224 344 S C 1.908 176.521 174.600 0.021 0.000 1.029 344 S CA 1.345 59.581 58.200 0.061 0.000 0.978 344 S CB -0.381 62.860 63.200 0.068 0.000 0.833 344 S HN 0.301 nan 8.310 nan 0.000 0.466 345 V N 1.520 121.441 119.914 0.012 0.000 2.343 345 V HA -0.121 3.980 4.120 -0.031 0.000 0.247 345 V C 2.410 178.445 176.094 -0.098 0.000 1.051 345 V CA 1.670 63.937 62.300 -0.056 0.000 1.036 345 V CB -0.670 31.109 31.823 -0.072 0.000 0.654 345 V HN 0.374 nan 8.190 nan 0.000 0.451 346 V N -0.103 119.773 119.914 -0.062 0.000 2.287 346 V HA -0.280 3.821 4.120 -0.031 0.000 0.248 346 V C 2.648 178.706 176.094 -0.060 0.000 1.053 346 V CA 2.341 64.599 62.300 -0.069 0.000 1.027 346 V CB -0.745 31.055 31.823 -0.038 0.000 0.646 346 V HN 0.434 nan 8.190 nan 0.000 0.447 347 R N -0.325 120.155 120.500 -0.034 0.000 2.075 347 R HA -0.127 4.194 4.340 -0.031 0.000 0.232 347 R C 2.295 178.570 176.300 -0.043 0.000 1.126 347 R CA 2.016 58.097 56.100 -0.031 0.000 0.963 347 R CB -1.597 28.696 30.300 -0.012 0.000 0.858 347 R HN 0.581 nan 8.270 nan 0.000 0.435 348 C N -0.773 118.499 119.300 -0.048 0.000 2.432 348 C HA -0.137 4.305 4.460 -0.031 0.000 0.277 348 C C 2.739 177.679 174.990 -0.083 0.000 1.249 348 C CA 1.198 60.182 59.018 -0.057 0.000 1.725 348 C CB -1.189 26.518 27.740 -0.055 0.000 2.028 348 C HN 0.696 nan 8.230 nan 0.000 0.477 349 C N 0.090 119.322 119.300 -0.113 0.000 2.446 349 C HA -0.056 4.386 4.460 -0.031 0.000 0.279 349 C C 2.556 177.488 174.990 -0.097 0.000 1.366 349 C CA 1.169 60.108 59.018 -0.131 0.000 1.763 349 C CB -1.545 26.090 27.740 -0.175 0.000 1.929 349 C HN 0.731 nan 8.230 nan 0.000 0.509 350 E N 1.154 121.307 120.200 -0.079 0.000 2.077 350 E HA -0.217 4.114 4.350 -0.031 0.000 0.193 350 E C 1.253 177.822 176.600 -0.053 0.000 0.989 350 E CA 1.290 57.653 56.400 -0.062 0.000 0.800 350 E CB -0.106 29.563 29.700 -0.052 0.000 0.746 350 E HN 0.561 nan 8.360 nan 0.000 0.452 351 D N 0.144 120.513 120.400 -0.051 0.000 2.264 351 D HA -0.092 4.529 4.640 -0.031 0.000 0.208 351 D C 1.708 177.980 176.300 -0.047 0.000 0.966 351 D CA 0.699 54.673 54.000 -0.043 0.000 0.864 351 D CB 0.155 40.933 40.800 -0.037 0.000 0.933 351 D HN 0.308 nan 8.370 nan 0.000 0.499 352 L N -0.892 120.295 121.223 -0.061 0.000 2.616 352 L HA 0.227 4.548 4.340 -0.031 0.000 0.229 352 L C 1.271 178.102 176.870 -0.065 0.000 1.110 352 L CA 0.225 55.025 54.840 -0.066 0.000 0.884 352 L CB 0.334 42.341 42.059 -0.087 0.000 1.115 352 L HN 0.034 nan 8.230 nan 0.000 0.481 353 G N 1.529 110.291 108.800 -0.063 0.000 2.147 353 G HA2 -0.269 3.673 3.960 -0.031 0.000 0.244 353 G HA3 -0.269 3.673 3.960 -0.031 0.000 0.244 353 G C 0.062 174.923 174.900 -0.066 0.000 1.005 353 G CA -0.132 44.934 45.100 -0.056 0.000 0.713 353 G HN 0.288 nan 8.290 nan 0.000 0.515 354 I N 1.701 122.218 120.570 -0.088 0.000 2.336 354 I HA 0.284 4.435 4.170 -0.031 0.000 0.292 354 I C 0.920 176.974 176.117 -0.105 0.000 0.991 354 I CA -0.697 60.540 61.300 -0.104 0.000 1.227 354 I CB 1.406 39.318 38.000 -0.146 0.000 1.366 354 I HN 0.039 nan 8.210 nan 0.000 0.466 355 T N 5.517 120.018 114.554 -0.089 0.000 2.930 355 T HA 0.284 4.615 4.350 -0.031 0.000 0.306 355 T C -0.018 174.611 174.700 -0.118 0.000 1.045 355 T CA -0.343 61.703 62.100 -0.089 0.000 1.134 355 T CB 1.169 69.999 68.868 -0.063 0.000 0.961 355 T HN 0.248 nan 8.240 nan 0.000 0.545 356 V N 3.357 123.192 119.914 -0.132 0.000 2.531 356 V HA 0.455 4.556 4.120 -0.031 0.000 0.301 356 V C -0.283 175.707 176.094 -0.172 0.000 1.034 356 V CA -0.791 61.413 62.300 -0.160 0.000 0.865 356 V CB 1.927 33.645 31.823 -0.176 0.000 0.995 356 V HN 0.729 nan 8.190 nan 0.000 0.424 357 V N 3.531 123.355 119.914 -0.149 0.000 2.495 357 V HA 0.763 4.864 4.120 -0.031 0.000 0.298 357 V C 0.405 176.418 176.094 -0.134 0.000 1.031 357 V CA -0.691 61.512 62.300 -0.162 0.000 0.871 357 V CB 1.819 33.586 31.823 -0.093 0.000 0.988 357 V HN 0.975 nan 8.190 nan 0.000 0.432 358 A N 4.461 127.168 122.820 -0.188 0.000 2.289 358 A HA 0.688 4.989 4.320 -0.031 0.000 0.298 358 A C 0.099 177.714 177.584 0.051 0.000 1.208 358 A CA -0.423 51.584 52.037 -0.050 0.000 0.845 358 A CB 0.259 19.244 19.000 -0.025 0.000 1.125 358 A HN 0.988 nan 8.150 nan 0.000 0.517 359 E N 1.458 121.696 120.200 0.062 0.000 2.263 359 E HA 0.625 4.957 4.350 -0.031 0.000 0.264 359 E C 0.432 177.062 176.600 0.050 0.000 0.923 359 E CA -0.682 55.756 56.400 0.064 0.000 0.802 359 E CB 1.322 31.042 29.700 0.034 0.000 1.228 359 E HN 1.631 nan 8.360 nan 0.000 0.417 360 G N 0.618 109.416 108.800 -0.004 0.000 2.198 360 G HA2 -0.236 3.705 3.960 -0.031 0.000 0.257 360 G HA3 -0.236 3.705 3.960 -0.031 0.000 0.257 360 G C -0.029 174.859 174.900 -0.019 0.000 1.042 360 G CA 0.116 45.164 45.100 -0.088 0.000 0.791 360 G HN 0.412 nan 8.290 nan 0.000 0.502 361 V N 0.136 120.105 119.914 0.092 0.000 2.439 361 V HA 0.277 4.378 4.120 -0.031 0.000 0.271 361 V C 1.186 177.308 176.094 0.047 0.000 1.040 361 V CA 0.940 63.339 62.300 0.164 0.000 1.002 361 V CB 1.149 33.220 31.823 0.414 0.000 1.000 361 V HN 0.573 nan 8.190 nan 0.000 0.477 362 E N 2.045 122.252 120.200 0.011 0.000 2.364 362 E HA 0.083 4.414 4.350 -0.031 0.000 0.203 362 E C 0.651 177.222 176.600 -0.048 0.000 0.888 362 E CA 0.402 56.794 56.400 -0.013 0.000 0.989 362 E CB 0.889 30.592 29.700 0.006 0.000 0.985 362 E HN 0.804 nan 8.360 nan 0.000 0.499 363 T N -2.078 112.453 114.554 -0.038 0.000 2.912 363 T HA 0.371 4.703 4.350 -0.031 0.000 0.288 363 T C 0.995 175.674 174.700 -0.035 0.000 1.030 363 T CA -0.675 61.393 62.100 -0.052 0.000 1.020 363 T CB 1.769 70.601 68.868 -0.060 0.000 1.056 363 T HN -0.093 nan 8.240 nan 0.000 0.480 364 L N 0.593 121.795 121.223 -0.034 0.000 2.129 364 L HA -0.112 4.209 4.340 -0.031 0.000 0.212 364 L C 2.912 179.873 176.870 0.151 0.000 1.087 364 L CA 1.591 56.465 54.840 0.056 0.000 0.757 364 L CB -0.454 41.649 42.059 0.073 0.000 0.896 364 L HN 0.857 nan 8.230 nan 0.000 0.434 365 E N -0.121 120.129 120.200 0.084 0.000 2.058 365 E HA -0.261 4.070 4.350 -0.031 0.000 0.194 365 E C 2.086 178.829 176.600 0.240 0.000 0.997 365 E CA 1.579 58.056 56.400 0.128 0.000 0.801 365 E CB 0.075 29.703 29.700 -0.120 0.000 0.746 365 E HN 0.478 nan 8.360 nan 0.000 0.450 366 E N -0.506 119.784 120.200 0.150 0.000 2.051 366 E HA -0.213 4.119 4.350 -0.031 0.000 0.192 366 E C 1.655 178.420 176.600 0.275 0.000 0.991 366 E CA 1.162 57.694 56.400 0.221 0.000 0.799 366 E CB -0.280 29.521 29.700 0.168 0.000 0.748 366 E HN 0.404 nan 8.360 nan 0.000 0.449 367 W N 1.114 122.426 121.300 0.019 0.000 2.338 367 W HA -0.276 4.366 4.660 -0.031 0.000 0.304 367 W C 2.059 178.531 176.519 -0.078 0.000 1.212 367 W CA 1.172 58.439 57.345 -0.130 0.000 1.264 367 W CB -0.634 28.617 29.460 -0.348 0.000 1.142 367 W HN 0.056 nan 8.180 nan 0.000 0.512 368 C N -0.546 118.600 119.300 -0.257 0.000 2.436 368 C HA -0.214 4.227 4.460 -0.031 0.000 0.277 368 C C 2.374 177.170 174.990 -0.323 0.000 1.241 368 C CA 1.340 60.051 59.018 -0.511 0.000 1.721 368 C CB -1.835 25.753 27.740 -0.253 0.000 2.043 368 C HN 0.558 nan 8.230 nan 0.000 0.472 369 W N 0.679 121.925 121.300 -0.088 0.000 2.388 369 W HA 0.032 4.680 4.660 -0.021 0.000 0.294 369 W C 2.364 178.892 176.519 0.015 0.000 1.212 369 W CA 0.635 57.980 57.345 0.001 0.000 1.271 369 W CB -0.606 28.899 29.460 0.075 0.000 1.126 369 W HN 0.250 nan 8.180 nan 0.000 0.535 370 L N -0.351 121.023 121.223 0.253 0.000 2.056 370 L HA -0.222 4.100 4.340 -0.031 0.000 0.207 370 L C 2.746 179.702 176.870 0.143 0.000 1.078 370 L CA 1.162 56.145 54.840 0.237 0.000 0.749 370 L CB -0.839 41.458 42.059 0.398 0.000 0.901 370 L HN 0.003 nan 8.230 nan 0.000 0.433 371 Q N -0.296 119.519 119.800 0.025 0.000 2.167 371 Q HA -0.187 4.135 4.340 -0.031 0.000 0.202 371 Q C 2.437 178.378 176.000 -0.099 0.000 0.970 371 Q CA 1.899 57.660 55.803 -0.069 0.000 0.855 371 Q CB 0.022 28.463 28.738 -0.495 0.000 0.911 371 Q HN 0.598 nan 8.270 nan 0.000 0.438 372 S N -0.436 115.192 115.700 -0.120 0.000 2.428 372 S HA -0.084 4.367 4.470 -0.031 0.000 0.230 372 S C 1.785 176.382 174.600 -0.006 0.000 1.014 372 S CA 1.099 59.240 58.200 -0.098 0.000 0.957 372 S CB -0.362 62.738 63.200 -0.167 0.000 0.784 372 S HN 0.261 nan 8.310 nan 0.000 0.499 373 V N -2.336 117.618 119.914 0.068 0.000 3.649 373 V HA 0.697 4.798 4.120 -0.031 0.000 0.275 373 V C 1.348 177.469 176.094 0.045 0.000 1.281 373 V CA 0.248 62.611 62.300 0.105 0.000 1.143 373 V CB -0.778 31.174 31.823 0.214 0.000 0.892 373 V HN 0.818 nan 8.190 nan 0.000 0.441 374 G N 0.426 109.233 108.800 0.010 0.000 2.175 374 G HA2 -0.136 3.805 3.960 -0.031 0.000 0.182 374 G HA3 -0.136 3.805 3.960 -0.031 0.000 0.182 374 G C -0.166 174.707 174.900 -0.045 0.000 1.003 374 G CA -0.087 45.002 45.100 -0.018 0.000 0.666 374 G HN 0.430 nan 8.290 nan 0.000 0.506 375 I N 0.960 121.496 120.570 -0.055 0.000 2.496 375 I HA 0.311 4.463 4.170 -0.031 0.000 0.285 375 I C 1.252 177.252 176.117 -0.194 0.000 1.080 375 I CA -0.060 61.124 61.300 -0.193 0.000 1.404 375 I CB 1.112 38.935 38.000 -0.295 0.000 1.403 375 I HN 0.043 nan 8.210 nan 0.000 0.539 376 R N 5.001 125.354 120.500 -0.246 0.000 2.394 376 R HA 0.399 4.721 4.340 -0.031 0.000 0.220 376 R C -0.112 176.111 176.300 -0.128 0.000 0.887 376 R CA 0.121 56.187 56.100 -0.056 0.000 1.034 376 R CB 0.548 30.844 30.300 -0.006 0.000 1.179 376 R HN 0.475 nan 8.270 nan 0.000 0.561 377 L N 1.169 122.126 121.223 -0.445 0.000 2.341 377 L HA 0.517 4.838 4.340 -0.031 0.000 0.278 377 L C -1.001 175.514 176.870 -0.592 0.000 1.005 377 L CA -0.637 54.007 54.840 -0.325 0.000 0.818 377 L CB 1.436 43.382 42.059 -0.189 0.000 1.259 377 L HN -0.210 nan 8.230 nan 0.000 0.418 378 F N 1.188 121.058 119.950 -0.134 0.000 2.576 378 F HA 0.551 5.058 4.527 -0.033 0.000 0.313 378 F C -0.169 175.519 175.800 -0.187 0.000 1.078 378 F CA -0.602 57.309 58.000 -0.149 0.000 0.921 378 F CB 2.183 41.013 39.000 -0.283 0.000 1.232 378 F HN 0.333 nan 8.300 nan 0.000 0.459 379 Q N 1.647 121.541 119.800 0.157 0.000 2.263 379 Q HA 0.685 5.007 4.340 -0.031 0.000 0.262 379 Q C -1.058 175.061 176.000 0.197 0.000 0.984 379 Q CA -0.531 55.343 55.803 0.118 0.000 0.813 379 Q CB 2.341 31.109 28.738 0.051 0.000 1.299 379 Q HN 1.008 nan 8.270 nan 0.000 0.428 380 G N 1.328 110.281 108.800 0.255 0.000 2.328 380 G HA2 0.217 4.159 3.960 -0.031 0.000 0.295 380 G HA3 0.217 4.159 3.960 -0.031 0.000 0.295 380 G C -0.740 174.308 174.900 0.247 0.000 1.413 380 G CA -0.692 44.499 45.100 0.151 0.000 0.817 380 G HN 0.408 nan 8.290 nan 0.000 0.546 381 F N -0.110 119.864 119.950 0.042 0.000 2.451 381 F HA 0.074 4.584 4.527 -0.030 0.000 0.299 381 F C 2.558 178.292 175.800 -0.111 0.000 1.101 381 F CA 0.454 58.443 58.000 -0.019 0.000 1.436 381 F CB -0.535 38.454 39.000 -0.018 0.000 1.074 381 F HN 0.279 nan 8.300 nan 0.000 0.553 382 L N -1.080 120.120 121.223 -0.038 0.000 2.083 382 L HA -0.193 4.128 4.340 -0.031 0.000 0.209 382 L C 1.838 178.376 176.870 -0.554 0.000 1.083 382 L CA 1.970 56.574 54.840 -0.393 0.000 0.752 382 L CB -0.625 41.007 42.059 -0.711 0.000 0.899 382 L HN -0.017 nan 8.230 nan 0.000 0.433 383 F N -2.310 117.559 119.950 -0.134 0.000 2.390 383 F HA 0.279 4.787 4.527 -0.032 0.000 0.281 383 F C 1.206 176.874 175.800 -0.220 0.000 1.016 383 F CA 0.468 58.307 58.000 -0.269 0.000 1.286 383 F CB -0.472 38.340 39.000 -0.314 0.000 1.134 383 F HN -0.032 nan 8.300 nan 0.000 0.597 384 S N -0.084 115.686 115.700 0.116 0.000 2.614 384 S HA 0.533 4.985 4.470 -0.031 0.000 0.275 384 S C -0.842 173.850 174.600 0.154 0.000 1.161 384 S CA -0.802 57.437 58.200 0.065 0.000 0.969 384 S CB 0.998 64.213 63.200 0.025 0.000 1.059 384 S HN 0.094 nan 8.310 nan 0.000 0.482 385 R N 2.683 123.234 120.500 0.084 0.000 2.528 385 R HA 0.470 4.791 4.340 -0.031 0.000 0.271 385 R C -2.558 173.800 176.300 0.097 0.000 1.056 385 R CA -2.073 54.069 56.100 0.070 0.000 1.117 385 R CB 0.247 30.440 30.300 -0.179 0.000 1.085 385 R HN 0.412 nan 8.270 nan 0.000 0.530 386 P HA -0.065 nan 4.420 nan 0.000 0.264 386 P C -0.821 176.509 177.300 0.051 0.000 1.193 386 P CA 0.016 63.186 63.100 0.115 0.000 0.763 386 P CB 0.417 32.196 31.700 0.132 0.000 0.810 387 C N 6.389 125.725 119.300 0.060 0.000 2.322 387 C HA 0.445 4.886 4.460 -0.031 0.000 0.324 387 C C -0.251 174.748 174.990 0.015 0.000 1.249 387 C CA -1.081 57.953 59.018 0.027 0.000 1.453 387 C CB -0.820 26.941 27.740 0.035 0.000 2.145 387 C HN 0.510 nan 8.230 nan 0.000 0.466 388 L N 7.715 128.924 121.223 -0.023 0.000 2.562 388 L HA 0.256 4.577 4.340 -0.031 0.000 0.271 388 L C 1.049 177.906 176.870 -0.023 0.000 1.167 388 L CA 1.239 56.047 54.840 -0.052 0.000 0.917 388 L CB -0.447 41.509 42.059 -0.171 0.000 1.187 388 L HN 0.887 nan 8.230 nan 0.000 0.482 389 N N 2.868 121.576 118.700 0.013 0.000 2.753 389 N HA -0.177 4.544 4.740 -0.031 0.000 0.251 389 N C 0.114 175.628 175.510 0.006 0.000 1.097 389 N CA 1.128 54.195 53.050 0.028 0.000 0.786 389 N CB -1.297 37.207 38.487 0.028 0.000 1.137 389 N HN 0.907 nan 8.380 nan 0.000 0.566 390 G N -0.807 107.987 108.800 -0.010 0.000 2.606 390 G HA2 0.651 4.592 3.960 -0.031 0.000 0.300 390 G HA3 0.651 4.592 3.960 -0.031 0.000 0.300 390 G C -1.121 173.744 174.900 -0.059 0.000 1.360 390 G CA -0.818 44.259 45.100 -0.037 0.000 0.783 390 G HN 0.073 nan 8.290 nan 0.000 0.484 391 I N 1.496 122.023 120.570 -0.073 0.000 2.315 391 I HA 0.463 4.614 4.170 -0.031 0.000 0.291 391 I C 1.197 177.339 176.117 0.043 0.000 1.006 391 I CA -0.332 60.946 61.300 -0.037 0.000 1.265 391 I CB 1.437 39.389 38.000 -0.080 0.000 1.387 391 I HN 0.567 nan 8.210 nan 0.000 0.475 392 G N 4.730 113.580 108.800 0.083 0.000 2.580 392 G HA2 0.271 4.212 3.960 -0.031 0.000 0.278 392 G HA3 0.271 4.212 3.960 -0.031 0.000 0.278 392 G C -0.393 174.537 174.900 0.050 0.000 1.212 392 G CA -0.535 44.598 45.100 0.055 0.000 0.939 392 G HN 0.616 nan 8.290 nan 0.000 0.513 393 E N -0.616 119.594 120.200 0.018 0.000 2.290 393 E HA 0.171 4.502 4.350 -0.031 0.000 0.277 393 E C -0.532 176.037 176.600 -0.052 0.000 1.035 393 E CA 0.078 56.478 56.400 0.000 0.000 0.873 393 E CB 1.246 30.942 29.700 -0.005 0.000 1.029 393 E HN 0.161 nan 8.360 nan 0.000 0.419 394 I N 3.530 124.039 120.570 -0.101 0.000 2.315 394 I HA 0.097 4.248 4.170 -0.031 0.000 0.291 394 I C -0.245 175.585 176.117 -0.478 0.000 1.006 394 I CA -0.289 60.826 61.300 -0.310 0.000 1.265 394 I CB 0.937 38.672 38.000 -0.442 0.000 1.387 394 I HN 0.480 nan 8.210 nan 0.000 0.475 395 C N 5.350 124.392 119.300 -0.430 0.000 2.388 395 C HA 0.419 4.860 4.460 -0.031 0.000 0.362 395 C C -0.445 174.269 174.990 -0.460 0.000 1.266 395 C CA -0.662 58.147 59.018 -0.348 0.000 2.028 395 C CB -0.406 27.204 27.740 -0.217 0.000 2.440 395 C HN 0.700 nan 8.230 nan 0.000 0.547 396 W N 3.363 124.660 121.300 -0.005 0.000 2.606 396 W HA 0.459 5.100 4.660 -0.031 0.000 0.332 396 W C -2.337 174.128 176.519 -0.090 0.000 1.052 396 W CA -2.370 54.961 57.345 -0.024 0.000 1.223 396 W CB 0.604 30.069 29.460 0.009 0.000 1.383 396 W HN 0.414 nan 8.180 nan 0.000 0.524 397 P HA 0.226 nan 4.420 nan 0.000 0.287 397 P C -0.635 176.869 177.300 0.340 0.000 1.281 397 P CA -0.128 62.962 63.100 -0.016 0.000 0.781 397 P CB 1.003 32.316 31.700 -0.646 0.000 0.903 398 V N 0.104 120.261 119.914 0.405 0.000 3.119 398 V HA 0.921 5.022 4.120 -0.031 0.000 0.311 398 V C 0.073 176.242 176.094 0.124 0.000 1.259 398 V CA -1.683 60.825 62.300 0.348 0.000 1.067 398 V CB 0.824 32.744 31.823 0.163 0.000 1.123 398 V HN 0.540 nan 8.190 nan 0.000 0.463 399 A N 1.448 124.178 122.820 -0.150 0.000 2.429 399 A HA 0.567 4.868 4.320 -0.031 0.000 0.242 399 A C 0.963 178.446 177.584 -0.168 0.000 1.088 399 A CA 0.456 52.288 52.037 -0.343 0.000 0.784 399 A CB -0.328 18.498 19.000 -0.289 0.000 1.038 399 A HN 1.600 nan 8.150 nan 0.000 0.501 400 R N 0.000 120.385 120.500 -0.192 0.000 2.786 400 R HA 0.000 4.321 4.340 -0.031 0.000 0.208 400 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 400 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 400 R HN 0.000 nan 8.270 nan 0.000 0.535