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 2oi5_1_A DATA FIRST_RESID 4 DATA SEQUENCE NAMSVVILAA GKGTRMYSDL PKVLHTLAGK AMVQHVIDAA NELGAAHVHL DATA SEQUENCE VYGHGGDLLK QALKDDNLNW VLQAEQLGTG HAMQQAAPFF ADDEDILMLY DATA SEQUENCE GDVPLISVET LQRLRDAKPQ GGIGLLTVKL DDPTGYGRIT RENGKVTGIV DATA SEQUENCE EHKDATDEQR QIQEINTGIL IANGADMKRW LAKLTNNNAQ GEYYITDIIA DATA SEQUENCE LAYQEGREIV AVHPQRLSEV EGVNNRLQLS RLERVYQSEQ AEKLLLAGVM DATA SEQUENCE LRDPARFDLR GTLTHGRDVE IDTNVIIEGN VTLGHRVKIG TGCVIKNSVI DATA SEQUENCE GDDCEISPYT VVEDANLAAA CTIGPFARLR PGAELLEGAH VGNFVEMKKA DATA SEQUENCE RLGKGSKAGH LTYLGDAEIG DNVNIGAGTI TCNYDGANKF KTIIGDDVFV DATA SEQUENCE GSDTQLVAPV TVGKGATIAA GTTVTRNVGE NALAISRVPQ TQKEGWRRP 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.503 175.510 -0.011 0.000 1.280 4 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 4 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 5 A N 0.286 123.101 122.820 -0.008 0.000 2.462 5 A HA 0.676 4.996 4.320 0.000 0.000 0.243 5 A C 0.355 177.932 177.584 -0.012 0.000 1.076 5 A CA 0.355 52.385 52.037 -0.012 0.000 0.773 5 A CB -0.049 18.952 19.000 0.001 0.000 1.010 5 A HN 1.455 nan 8.150 nan 0.000 0.493 6 M N 2.129 121.715 119.600 -0.024 0.000 2.322 6 M HA 0.446 4.926 4.480 0.000 0.000 0.285 6 M C -1.496 174.786 176.300 -0.030 0.000 1.119 6 M CA -0.111 55.174 55.300 -0.026 0.000 0.953 6 M CB 1.935 34.517 32.600 -0.030 0.000 1.701 6 M HN 0.649 nan 8.290 nan 0.000 0.479 7 S N 2.091 117.784 115.700 -0.011 0.000 2.600 7 S HA 0.885 5.355 4.470 0.000 0.000 0.300 7 S C -1.100 173.496 174.600 -0.007 0.000 1.087 7 S CA -0.555 57.655 58.200 0.016 0.000 0.965 7 S CB 2.410 65.710 63.200 0.167 0.000 1.089 7 S HN 0.564 nan 8.310 nan 0.000 0.496 8 V N 2.059 121.977 119.914 0.007 0.000 2.628 8 V HA 0.609 4.729 4.120 0.000 0.000 0.306 8 V C -0.780 175.371 176.094 0.095 0.000 1.045 8 V CA -0.590 61.717 62.300 0.012 0.000 0.905 8 V CB 1.968 33.783 31.823 -0.013 0.000 0.997 8 V HN 0.648 nan 8.190 nan 0.000 0.436 9 V N 5.428 125.401 119.914 0.099 0.000 2.487 9 V HA 0.526 4.646 4.120 0.000 0.000 0.298 9 V C -0.387 175.789 176.094 0.138 0.000 1.028 9 V CA -0.401 62.011 62.300 0.187 0.000 0.860 9 V CB 1.783 33.740 31.823 0.223 0.000 0.991 9 V HN 0.656 nan 8.190 nan 0.000 0.427 10 I N 5.780 126.424 120.570 0.123 0.000 2.355 10 I HA 0.391 4.561 4.170 0.000 0.000 0.288 10 I C -0.461 175.735 176.117 0.132 0.000 0.999 10 I CA -0.432 60.936 61.300 0.113 0.000 1.163 10 I CB 1.464 39.493 38.000 0.049 0.000 1.316 10 I HN 0.359 nan 8.210 nan 0.000 0.454 11 L N 6.542 127.866 121.223 0.168 0.000 2.278 11 L HA 0.468 4.808 4.340 0.000 0.000 0.287 11 L C 0.745 177.661 176.870 0.077 0.000 1.072 11 L CA -0.072 54.840 54.840 0.120 0.000 0.819 11 L CB 0.942 43.057 42.059 0.092 0.000 1.176 11 L HN 0.746 nan 8.230 nan 0.000 0.435 12 A N 2.653 125.529 122.820 0.093 0.000 2.610 12 A HA 0.579 4.899 4.320 0.000 0.000 0.290 12 A C 1.012 178.669 177.584 0.121 0.000 1.001 12 A CA 0.211 52.304 52.037 0.093 0.000 1.004 12 A CB 0.445 19.509 19.000 0.107 0.000 1.220 12 A HN 0.736 nan 8.150 nan 0.000 0.507 13 A N -0.429 122.449 122.820 0.096 0.000 2.348 13 A HA 0.549 4.869 4.320 0.000 0.000 0.224 13 A C 1.288 178.914 177.584 0.071 0.000 1.227 13 A CA 0.589 52.690 52.037 0.106 0.000 0.885 13 A CB -0.269 18.784 19.000 0.088 0.000 0.933 13 A HN 0.846 nan 8.150 nan 0.000 0.506 14 G N -0.338 108.483 108.800 0.035 0.000 2.667 14 G HA2 0.451 4.411 3.960 0.000 0.000 0.250 14 G HA3 0.451 4.411 3.960 0.000 0.000 0.250 14 G C 0.020 174.938 174.900 0.030 0.000 1.212 14 G CA 0.287 45.396 45.100 0.015 0.000 0.874 14 G HN 0.732 nan 8.290 nan 0.000 0.561 15 K N -0.236 120.174 120.400 0.016 0.000 2.213 15 K HA 0.658 4.978 4.320 0.000 0.000 0.270 15 K C 0.492 177.087 176.600 -0.008 0.000 1.002 15 K CA -0.225 56.072 56.287 0.017 0.000 0.868 15 K CB 1.506 34.014 32.500 0.014 0.000 1.093 15 K HN 1.223 nan 8.250 nan 0.000 0.454 16 G N 1.858 110.653 108.800 -0.008 0.000 3.506 16 G HA2 0.270 4.230 3.960 0.000 0.000 0.268 16 G HA3 0.270 4.230 3.960 0.000 0.000 0.268 16 G C 0.882 175.737 174.900 -0.074 0.000 0.959 16 G CA 0.259 45.334 45.100 -0.040 0.000 1.823 16 G HN 0.702 nan 8.290 nan 0.000 0.615 17 T N 1.166 115.666 114.554 -0.089 0.000 2.652 17 T HA -0.154 4.196 4.350 0.000 0.000 0.267 17 T C 2.251 176.790 174.700 -0.268 0.000 1.039 17 T CA 0.922 62.931 62.100 -0.152 0.000 1.153 17 T CB -0.045 68.744 68.868 -0.131 0.000 0.863 17 T HN 0.373 nan 8.240 nan 0.000 0.428 18 R N 0.740 121.114 120.500 -0.210 0.000 2.389 18 R HA 0.194 4.534 4.340 0.000 0.000 0.210 18 R C 1.539 177.769 176.300 -0.118 0.000 1.157 18 R CA 0.330 56.298 56.100 -0.219 0.000 1.169 18 R CB -0.218 30.033 30.300 -0.080 0.000 1.004 18 R HN 0.334 nan 8.270 nan 0.000 0.482 19 M N -1.964 117.549 119.600 -0.145 0.000 2.514 19 M HA 0.111 4.591 4.480 0.000 0.000 0.258 19 M C -0.237 176.147 176.300 0.140 0.000 1.159 19 M CA 0.241 55.519 55.300 -0.037 0.000 1.116 19 M CB 0.176 32.679 32.600 -0.161 0.000 1.333 19 M HN 0.127 nan 8.290 nan 0.000 0.487 20 Y N 0.445 120.746 120.300 0.001 0.000 3.125 20 Y HA -0.210 4.340 4.550 0.000 0.000 0.200 20 Y C 0.468 176.399 175.900 0.051 0.000 1.373 20 Y CA 0.423 58.537 58.100 0.023 0.000 1.180 20 Y CB -1.992 36.479 38.460 0.019 0.000 1.381 20 Y HN 0.221 nan 8.280 nan 0.000 0.501 21 S N -0.694 115.097 115.700 0.152 0.000 2.570 21 S HA 0.524 4.994 4.470 0.000 0.000 0.286 21 S C 0.362 175.036 174.600 0.124 0.000 1.099 21 S CA -0.780 57.528 58.200 0.180 0.000 0.913 21 S CB 1.441 64.835 63.200 0.323 0.000 1.085 21 S HN 0.230 nan 8.310 nan 0.000 0.480 22 D N 1.558 122.017 120.400 0.099 0.000 2.349 22 D HA 0.171 4.811 4.640 0.000 0.000 0.214 22 D C -0.135 176.189 176.300 0.041 0.000 1.063 22 D CA 0.213 54.248 54.000 0.057 0.000 0.847 22 D CB 0.233 41.056 40.800 0.038 0.000 0.933 22 D HN 0.309 nan 8.370 nan 0.000 0.513 23 L N 1.437 122.704 121.223 0.074 0.000 2.296 23 L HA 0.411 4.751 4.340 0.000 0.000 0.286 23 L C -2.551 174.405 176.870 0.143 0.000 1.023 23 L CA -1.844 53.017 54.840 0.036 0.000 0.812 23 L CB 1.408 43.397 42.059 -0.116 0.000 1.223 23 L HN -0.340 nan 8.230 nan 0.000 0.421 24 P HA -0.057 nan 4.420 nan 0.000 0.261 24 P C 0.193 177.619 177.300 0.210 0.000 1.173 24 P CA 0.259 63.426 63.100 0.113 0.000 0.760 24 P CB 0.482 32.228 31.700 0.078 0.000 0.783 25 K N 3.404 123.893 120.400 0.149 0.000 2.052 25 K HA -0.227 4.093 4.320 0.000 0.000 0.215 25 K C 1.474 178.167 176.600 0.156 0.000 1.053 25 K CA 2.491 58.833 56.287 0.091 0.000 0.934 25 K CB -0.618 31.876 32.500 -0.009 0.000 0.717 25 K HN 0.371 nan 8.250 nan 0.000 0.450 26 V N -0.623 119.364 119.914 0.123 0.000 3.186 26 V HA -0.107 4.013 4.120 0.000 0.000 0.270 26 V C 1.712 177.882 176.094 0.126 0.000 1.149 26 V CA 1.330 63.698 62.300 0.113 0.000 1.160 26 V CB -0.515 31.364 31.823 0.094 0.000 0.758 26 V HN 0.258 nan 8.190 nan 0.000 0.516 27 L N -0.849 120.465 121.223 0.151 0.000 2.529 27 L HA 0.235 4.575 4.340 0.000 0.000 0.223 27 L C 1.241 178.159 176.870 0.080 0.000 1.113 27 L CA -0.028 54.867 54.840 0.092 0.000 0.861 27 L CB -0.438 41.646 42.059 0.042 0.000 1.012 27 L HN 0.424 nan 8.230 nan 0.000 0.461 28 H N 1.075 120.161 119.070 0.027 0.000 2.897 28 H HA 0.042 4.599 4.556 0.000 0.000 0.347 28 H C 0.400 175.742 175.328 0.023 0.000 1.068 28 H CA 0.331 56.392 56.048 0.022 0.000 1.426 28 H CB 0.900 30.676 29.762 0.022 0.000 1.410 28 H HN 0.097 nan 8.280 nan 0.000 0.597 29 T N 1.262 115.872 114.554 0.094 0.000 2.913 29 T HA 0.491 4.841 4.350 0.000 0.000 0.287 29 T C 0.056 174.783 174.700 0.044 0.000 1.008 29 T CA -1.031 61.106 62.100 0.062 0.000 1.067 29 T CB 1.304 70.183 68.868 0.019 0.000 0.996 29 T HN 0.407 nan 8.240 nan 0.000 0.513 30 L N 2.014 123.257 121.223 0.033 0.000 2.439 30 L HA 0.561 4.901 4.340 0.000 0.000 0.270 30 L C 0.368 177.187 176.870 -0.086 0.000 0.972 30 L CA -0.543 54.244 54.840 -0.088 0.000 0.836 30 L CB 1.274 43.167 42.059 -0.276 0.000 1.255 30 L HN 1.239 nan 8.230 nan 0.000 0.404 31 A N 3.425 126.162 122.820 -0.137 0.000 2.791 31 A HA -0.039 4.281 4.320 0.000 0.000 0.292 31 A C 1.297 178.859 177.584 -0.036 0.000 1.487 31 A CA 1.259 53.225 52.037 -0.118 0.000 0.760 31 A CB -2.228 16.549 19.000 -0.373 0.000 1.031 31 A HN 2.332 nan 8.150 nan 0.000 0.503 32 G N -1.619 107.169 108.800 -0.020 0.000 2.166 32 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 32 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 32 G C -0.014 174.871 174.900 -0.026 0.000 0.986 32 G CA 1.692 46.781 45.100 -0.018 0.000 0.683 32 G HN 2.118 nan 8.290 nan 0.000 0.527 33 K N -0.249 120.145 120.400 -0.010 0.000 2.468 33 K HA 0.756 5.076 4.320 0.000 0.000 0.252 33 K C 0.451 177.060 176.600 0.015 0.000 0.932 33 K CA -0.241 56.004 56.287 -0.070 0.000 0.794 33 K CB 1.453 33.781 32.500 -0.287 0.000 1.241 33 K HN 0.991 nan 8.250 nan 0.000 0.428 34 A N 4.443 127.262 122.820 -0.003 0.000 2.565 34 A HA -0.007 4.313 4.320 0.000 0.000 0.237 34 A C 1.234 178.909 177.584 0.151 0.000 1.053 34 A CA 0.175 52.246 52.037 0.057 0.000 0.755 34 A CB -0.059 18.959 19.000 0.031 0.000 0.980 34 A HN 1.115 nan 8.150 nan 0.000 0.506 35 M N 3.004 122.710 119.600 0.178 0.000 2.089 35 M HA -0.179 4.301 4.480 0.000 0.000 0.257 35 M C 1.832 178.234 176.300 0.170 0.000 1.071 35 M CA 2.509 57.925 55.300 0.193 0.000 1.096 35 M CB -0.243 32.419 32.600 0.104 0.000 1.330 35 M HN 0.668 nan 8.290 nan 0.000 0.403 36 V N -0.334 119.643 119.914 0.105 0.000 2.759 36 V HA -0.258 3.862 4.120 0.000 0.000 0.256 36 V C 2.072 178.187 176.094 0.035 0.000 1.080 36 V CA 2.104 64.445 62.300 0.068 0.000 1.101 36 V CB -0.347 31.504 31.823 0.046 0.000 0.698 36 V HN 0.634 nan 8.190 nan 0.000 0.477 37 Q N -0.650 119.157 119.800 0.012 0.000 2.123 37 Q HA -0.180 4.160 4.340 0.000 0.000 0.199 37 Q C 2.070 178.017 176.000 -0.089 0.000 0.966 37 Q CA 1.863 57.630 55.803 -0.060 0.000 0.845 37 Q CB -0.402 28.273 28.738 -0.105 0.000 0.907 37 Q HN 0.780 nan 8.270 nan 0.000 0.439 38 H N -0.967 118.094 119.070 -0.014 0.000 2.352 38 H HA -0.096 4.460 4.556 0.000 0.000 0.299 38 H C 1.947 177.279 175.328 0.007 0.000 1.097 38 H CA 1.833 57.879 56.048 -0.005 0.000 1.311 38 H CB 0.046 29.799 29.762 -0.016 0.000 1.377 38 H HN 0.180 nan 8.280 nan 0.000 0.504 39 V N 1.186 121.175 119.914 0.125 0.000 2.427 39 V HA -0.197 3.923 4.120 0.000 0.000 0.248 39 V C 2.701 178.811 176.094 0.027 0.000 1.051 39 V CA 1.242 63.586 62.300 0.074 0.000 1.048 39 V CB -0.425 31.442 31.823 0.072 0.000 0.666 39 V HN 0.294 nan 8.190 nan 0.000 0.456 40 I N 0.260 120.830 120.570 -0.001 0.000 2.252 40 I HA -0.203 3.967 4.170 0.000 0.000 0.245 40 I C 2.267 178.366 176.117 -0.030 0.000 1.102 40 I CA 1.495 62.773 61.300 -0.036 0.000 1.385 40 I CB -0.494 37.468 38.000 -0.064 0.000 1.064 40 I HN 0.316 nan 8.210 nan 0.000 0.414 41 D N 1.222 121.608 120.400 -0.024 0.000 2.144 41 D HA -0.132 4.508 4.640 0.000 0.000 0.199 41 D C 2.258 178.559 176.300 0.002 0.000 0.984 41 D CA 1.486 55.475 54.000 -0.019 0.000 0.834 41 D CB -0.160 40.624 40.800 -0.028 0.000 0.955 41 D HN 0.324 nan 8.370 nan 0.000 0.465 42 A N 1.192 124.026 122.820 0.022 0.000 1.877 42 A HA -0.075 4.245 4.320 0.000 0.000 0.216 42 A C 2.343 179.928 177.584 0.002 0.000 1.186 42 A CA 2.380 54.432 52.037 0.024 0.000 0.620 42 A CB -0.856 18.167 19.000 0.038 0.000 0.822 42 A HN 0.234 nan 8.150 nan 0.000 0.443 43 A N 0.316 123.132 122.820 -0.007 0.000 1.865 43 A HA -0.246 4.074 4.320 0.000 0.000 0.217 43 A C 1.957 179.522 177.584 -0.032 0.000 1.191 43 A CA 2.000 54.023 52.037 -0.022 0.000 0.623 43 A CB -0.721 18.260 19.000 -0.031 0.000 0.826 43 A HN 0.554 nan 8.150 nan 0.000 0.444 44 N N -0.476 118.203 118.700 -0.035 0.000 2.188 44 N HA -0.144 4.596 4.740 0.000 0.000 0.184 44 N C 1.695 177.187 175.510 -0.030 0.000 1.018 44 N CA 1.425 54.452 53.050 -0.040 0.000 0.858 44 N CB -0.433 38.030 38.487 -0.040 0.000 0.989 44 N HN 0.741 nan 8.380 nan 0.000 0.426 45 E N 0.155 120.344 120.200 -0.018 0.000 2.153 45 E HA -0.133 4.217 4.350 0.000 0.000 0.194 45 E C 1.608 178.200 176.600 -0.014 0.000 0.988 45 E CA 0.446 56.839 56.400 -0.011 0.000 0.811 45 E CB 0.025 29.726 29.700 0.001 0.000 0.746 45 E HN 0.102 nan 8.360 nan 0.000 0.466 46 L N -0.846 120.367 121.223 -0.017 0.000 2.395 46 L HA 0.134 4.474 4.340 0.000 0.000 0.218 46 L C 1.193 178.048 176.870 -0.026 0.000 1.130 46 L CA 1.615 56.444 54.840 -0.019 0.000 0.826 46 L CB 0.516 42.564 42.059 -0.019 0.000 0.941 46 L HN 0.245 nan 8.230 nan 0.000 0.451 47 G N -1.661 107.119 108.800 -0.033 0.000 2.148 47 G HA2 -0.109 3.851 3.960 0.000 0.000 0.157 47 G HA3 -0.109 3.851 3.960 0.000 0.000 0.157 47 G C 0.429 175.293 174.900 -0.059 0.000 1.012 47 G CA -0.115 44.959 45.100 -0.042 0.000 0.677 47 G HN 0.731 nan 8.290 nan 0.000 0.506 48 A N 0.189 122.972 122.820 -0.063 0.000 2.546 48 A HA 0.710 5.030 4.320 0.000 0.000 0.243 48 A C 1.690 179.194 177.584 -0.132 0.000 1.063 48 A CA 1.218 53.206 52.037 -0.083 0.000 0.757 48 A CB 0.445 19.400 19.000 -0.074 0.000 0.991 48 A HN 1.794 nan 8.150 nan 0.000 0.503 49 A N 2.766 125.474 122.820 -0.187 0.000 1.854 49 A HA 0.168 4.488 4.320 0.000 0.000 0.214 49 A C 0.862 178.123 177.584 -0.539 0.000 1.192 49 A CA 1.393 53.207 52.037 -0.372 0.000 0.611 49 A CB -0.402 18.340 19.000 -0.430 0.000 0.832 49 A HN 0.930 nan 8.150 nan 0.000 0.442 50 H N -2.749 116.260 119.070 -0.102 0.000 2.690 50 H HA 0.599 5.156 4.556 0.000 0.000 0.368 50 H C -1.417 173.721 175.328 -0.317 0.000 1.150 50 H CA -0.878 55.037 56.048 -0.221 0.000 1.174 50 H CB 2.244 31.838 29.762 -0.281 0.000 1.684 50 H HN 0.008 nan 8.280 nan 0.000 0.538 51 V N 3.635 123.410 119.914 -0.233 0.000 2.350 51 V HA 0.134 4.254 4.120 0.000 0.000 0.285 51 V C -0.390 175.497 176.094 -0.345 0.000 1.014 51 V CA -0.805 61.351 62.300 -0.240 0.000 0.831 51 V CB 0.630 32.356 31.823 -0.162 0.000 1.000 51 V HN 0.786 nan 8.190 nan 0.000 0.433 52 H N 5.458 124.512 119.070 -0.027 0.000 2.604 52 H HA 0.400 4.956 4.556 0.000 0.000 0.306 52 H C -0.445 174.837 175.328 -0.078 0.000 1.075 52 H CA -0.288 55.731 56.048 -0.048 0.000 1.357 52 H CB 2.122 31.945 29.762 0.101 0.000 1.426 52 H HN 0.418 nan 8.280 nan 0.000 0.470 53 L N 4.838 126.000 121.223 -0.102 0.000 2.276 53 L HA 0.240 4.581 4.340 0.000 0.000 0.286 53 L C -0.656 176.264 176.870 0.083 0.000 1.024 53 L CA -0.852 53.906 54.840 -0.138 0.000 0.826 53 L CB 0.901 42.628 42.059 -0.554 0.000 1.211 53 L HN 0.293 nan 8.230 nan 0.000 0.422 54 V N 6.184 126.189 119.914 0.151 0.000 2.364 54 V HA 0.285 4.405 4.120 0.000 0.000 0.272 54 V C -0.438 175.818 176.094 0.270 0.000 1.036 54 V CA -0.317 62.104 62.300 0.202 0.000 0.880 54 V CB 0.806 32.714 31.823 0.142 0.000 0.991 54 V HN 0.647 nan 8.190 nan 0.000 0.460 55 Y N 2.210 122.596 120.300 0.143 0.000 2.602 55 Y HA 0.883 5.433 4.550 0.000 0.000 0.342 55 Y C 0.806 176.800 175.900 0.157 0.000 1.029 55 Y CA -0.544 57.654 58.100 0.162 0.000 1.080 55 Y CB 2.115 40.718 38.460 0.240 0.000 1.284 55 Y HN 0.454 nan 8.280 nan 0.000 0.485 56 G N -0.410 108.445 108.800 0.092 0.000 2.739 56 G HA2 0.214 4.174 3.960 0.000 0.000 0.200 56 G HA3 0.214 4.174 3.960 0.000 0.000 0.200 56 G C -0.729 174.267 174.900 0.160 0.000 1.069 56 G CA 0.526 45.629 45.100 0.004 0.000 0.768 56 G HN 0.738 nan 8.290 nan 0.000 0.565 57 H N -2.523 116.674 119.070 0.211 0.000 2.932 57 H HA 0.456 5.012 4.556 0.000 0.000 0.307 57 H C 0.651 176.134 175.328 0.258 0.000 1.391 57 H CA -0.145 56.035 56.048 0.220 0.000 1.130 57 H CB 1.073 30.902 29.762 0.111 0.000 1.836 57 H HN 0.705 nan 8.280 nan 0.000 0.522 58 G N -0.086 108.509 108.800 -0.342 0.000 2.143 58 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 58 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 58 G C 1.252 176.116 174.900 -0.060 0.000 0.991 58 G CA 0.980 45.923 45.100 -0.262 0.000 0.689 58 G HN 1.120 nan 8.290 nan 0.000 0.522 59 G N 0.301 109.150 108.800 0.082 0.000 2.469 59 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 59 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 59 G C 1.260 176.016 174.900 -0.240 0.000 1.150 59 G CA 1.805 46.835 45.100 -0.116 0.000 0.763 59 G HN 0.619 nan 8.290 nan 0.000 0.561 60 D N 0.287 120.609 120.400 -0.129 0.000 2.078 60 D HA -0.080 4.560 4.640 0.000 0.000 0.193 60 D C 2.654 178.866 176.300 -0.147 0.000 0.990 60 D CA 0.811 54.724 54.000 -0.145 0.000 0.827 60 D CB -0.325 40.426 40.800 -0.081 0.000 0.975 60 D HN 0.302 nan 8.370 nan 0.000 0.451 61 L N -0.084 121.074 121.223 -0.109 0.000 2.012 61 L HA -0.197 4.143 4.340 0.000 0.000 0.210 61 L C 2.708 179.541 176.870 -0.061 0.000 1.073 61 L CA 0.819 55.612 54.840 -0.078 0.000 0.748 61 L CB -0.524 41.496 42.059 -0.065 0.000 0.891 61 L HN 0.190 nan 8.230 nan 0.000 0.431 62 L N -0.469 120.721 121.223 -0.055 0.000 2.012 62 L HA -0.252 4.088 4.340 0.000 0.000 0.210 62 L C 2.644 179.547 176.870 0.055 0.000 1.073 62 L CA 1.395 56.268 54.840 0.056 0.000 0.748 62 L CB -0.466 41.682 42.059 0.149 0.000 0.891 62 L HN 0.147 nan 8.230 nan 0.000 0.431 63 K N -0.254 119.966 120.400 -0.300 0.000 2.147 63 K HA -0.182 4.138 4.320 0.000 0.000 0.205 63 K C 2.181 178.690 176.600 -0.152 0.000 1.049 63 K CA 1.196 57.217 56.287 -0.443 0.000 0.936 63 K CB -0.126 31.963 32.500 -0.686 0.000 0.722 63 K HN 0.306 nan 8.250 nan 0.000 0.446 64 Q N -0.823 118.907 119.800 -0.116 0.000 2.079 64 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 64 Q C 2.061 178.048 176.000 -0.022 0.000 0.974 64 Q CA 1.472 57.235 55.803 -0.065 0.000 0.840 64 Q CB -0.069 28.631 28.738 -0.063 0.000 0.898 64 Q HN 0.376 nan 8.270 nan 0.000 0.430 65 A N 0.343 123.164 122.820 0.000 0.000 1.930 65 A HA 0.053 4.373 4.320 0.000 0.000 0.215 65 A C 0.863 178.476 177.584 0.049 0.000 1.176 65 A CA 0.459 52.507 52.037 0.018 0.000 0.632 65 A CB 0.002 19.012 19.000 0.017 0.000 0.819 65 A HN 0.203 nan 8.150 nan 0.000 0.445 66 L N -0.150 121.145 121.223 0.119 0.000 2.272 66 L HA 0.412 4.752 4.340 0.000 0.000 0.289 66 L C -0.177 176.811 176.870 0.197 0.000 1.032 66 L CA -0.216 54.718 54.840 0.155 0.000 0.810 66 L CB 1.371 43.556 42.059 0.209 0.000 1.205 66 L HN 0.126 nan 8.230 nan 0.000 0.422 67 K N 1.502 121.967 120.400 0.109 0.000 3.012 67 K HA 0.215 4.535 4.320 0.000 0.000 0.207 67 K C -1.055 175.586 176.600 0.068 0.000 1.130 67 K CA -0.485 55.864 56.287 0.104 0.000 1.021 67 K CB 0.679 33.211 32.500 0.053 0.000 0.736 67 K HN 0.562 nan 8.250 nan 0.000 0.448 68 D N 1.122 121.551 120.400 0.049 0.000 2.351 68 D HA 0.055 4.695 4.640 0.000 0.000 0.251 68 D C 1.375 177.689 176.300 0.024 0.000 1.137 68 D CA 0.398 54.404 54.000 0.010 0.000 0.879 68 D CB 1.127 41.909 40.800 -0.031 0.000 1.181 68 D HN 0.323 nan 8.370 nan 0.000 0.448 69 D N 2.481 122.891 120.400 0.017 0.000 2.133 69 D HA -0.216 4.424 4.640 0.000 0.000 0.195 69 D C 1.202 177.517 176.300 0.024 0.000 0.997 69 D CA 1.322 55.337 54.000 0.026 0.000 0.840 69 D CB -0.610 40.199 40.800 0.016 0.000 0.947 69 D HN 0.548 nan 8.370 nan 0.000 0.452 70 N N 0.110 118.809 118.700 -0.002 0.000 2.375 70 N HA 0.119 4.859 4.740 0.000 0.000 0.220 70 N C -0.261 175.217 175.510 -0.053 0.000 1.170 70 N CA -0.155 52.894 53.050 -0.002 0.000 0.833 70 N CB -0.378 38.091 38.487 -0.030 0.000 1.069 70 N HN 0.458 nan 8.380 nan 0.000 0.479 71 L N 0.953 122.133 121.223 -0.073 0.000 2.281 71 L HA 0.240 4.580 4.340 0.000 0.000 0.285 71 L C 0.357 177.112 176.870 -0.192 0.000 1.074 71 L CA -0.333 54.381 54.840 -0.209 0.000 0.817 71 L CB 0.670 42.546 42.059 -0.305 0.000 1.168 71 L HN 0.260 nan 8.230 nan 0.000 0.434 72 N N 3.664 122.193 118.700 -0.284 0.000 2.476 72 N HA 0.198 4.938 4.740 0.000 0.000 0.257 72 N C -1.327 174.074 175.510 -0.182 0.000 0.970 72 N CA -0.695 52.243 53.050 -0.187 0.000 0.938 72 N CB 0.796 39.141 38.487 -0.237 0.000 1.144 72 N HN 0.362 nan 8.380 nan 0.000 0.500 73 W N 3.421 124.688 121.300 -0.055 0.000 2.356 73 W HA 0.312 4.972 4.660 0.000 0.000 0.311 73 W C -0.132 176.447 176.519 0.100 0.000 1.328 73 W CA -0.425 56.954 57.345 0.057 0.000 1.251 73 W CB 0.781 30.270 29.460 0.049 0.000 1.280 73 W HN 0.043 nan 8.180 nan 0.000 0.524 74 V N 5.954 126.087 119.914 0.364 0.000 2.444 74 V HA 0.304 4.424 4.120 0.000 0.000 0.294 74 V C -0.444 175.757 176.094 0.178 0.000 1.022 74 V CA -1.174 61.262 62.300 0.227 0.000 0.850 74 V CB 1.289 33.198 31.823 0.143 0.000 0.992 74 V HN 0.343 nan 8.190 nan 0.000 0.426 75 L N 4.124 125.366 121.223 0.031 0.000 2.350 75 L HA 0.524 4.864 4.340 0.000 0.000 0.275 75 L C -0.016 176.766 176.870 -0.146 0.000 1.099 75 L CA 0.596 55.277 54.840 -0.265 0.000 0.808 75 L CB 1.215 43.139 42.059 -0.224 0.000 1.149 75 L HN 0.802 nan 8.230 nan 0.000 0.442 76 Q N 3.868 123.562 119.800 -0.177 0.000 2.616 76 Q HA 0.379 4.719 4.340 0.000 0.000 0.250 76 Q C 0.134 176.113 176.000 -0.035 0.000 0.991 76 Q CA 0.054 55.833 55.803 -0.041 0.000 0.707 76 Q CB 1.510 30.266 28.738 0.030 0.000 1.247 76 Q HN 0.986 nan 8.270 nan 0.000 0.491 77 A N 3.667 126.473 122.820 -0.024 0.000 1.883 77 A HA -0.117 4.203 4.320 0.000 0.000 0.217 77 A C 0.358 177.942 177.584 0.001 0.000 1.186 77 A CA 1.235 53.255 52.037 -0.029 0.000 0.624 77 A CB 0.068 19.055 19.000 -0.022 0.000 0.822 77 A HN 0.704 nan 8.150 nan 0.000 0.444 78 E N -0.223 120.003 120.200 0.043 0.000 2.171 78 E HA 0.431 4.781 4.350 0.000 0.000 0.271 78 E C -1.274 175.326 176.600 -0.000 0.000 0.916 78 E CA -0.672 55.725 56.400 -0.005 0.000 0.774 78 E CB 1.053 30.718 29.700 -0.057 0.000 1.128 78 E HN 0.162 nan 8.360 nan 0.000 0.403 79 Q N 2.281 122.079 119.800 -0.005 0.000 2.678 79 Q HA 0.136 4.476 4.340 0.000 0.000 0.222 79 Q C -0.311 175.678 176.000 -0.018 0.000 1.281 79 Q CA -0.006 55.813 55.803 0.027 0.000 0.994 79 Q CB 0.223 28.979 28.738 0.031 0.000 1.452 79 Q HN 0.382 nan 8.270 nan 0.000 0.570 80 L N 0.510 121.662 121.223 -0.117 0.000 2.653 80 L HA 0.423 4.763 4.340 0.000 0.000 0.232 80 L C 0.635 177.593 176.870 0.146 0.000 1.169 80 L CA 0.254 55.035 54.840 -0.099 0.000 0.951 80 L CB -0.528 41.272 42.059 -0.433 0.000 1.181 80 L HN 0.589 nan 8.230 nan 0.000 0.460 81 G N -1.646 107.258 108.800 0.174 0.000 2.525 81 G HA2 -0.137 3.823 3.960 0.000 0.000 0.685 81 G HA3 -0.137 3.823 3.960 0.000 0.000 0.685 81 G C 0.715 175.766 174.900 0.250 0.000 1.285 81 G CA -0.203 45.039 45.100 0.237 0.000 0.849 81 G HN 0.107 nan 8.290 nan 0.000 0.653 82 T N -1.430 113.248 114.554 0.206 0.000 2.778 82 T HA -0.034 4.316 4.350 0.000 0.000 0.269 82 T C 2.542 177.379 174.700 0.228 0.000 1.050 82 T CA 2.380 64.591 62.100 0.183 0.000 1.137 82 T CB -0.434 68.536 68.868 0.170 0.000 0.860 82 T HN 1.881 nan 8.240 nan 0.000 0.468 83 G N 0.489 109.462 108.800 0.289 0.000 2.402 83 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 83 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 83 G C 1.345 176.371 174.900 0.210 0.000 1.162 83 G CA 0.888 46.156 45.100 0.279 0.000 0.777 83 G HN 0.724 nan 8.290 nan 0.000 0.539 84 H N 0.951 120.095 119.070 0.123 0.000 2.357 84 H HA 0.179 4.735 4.556 0.000 0.000 0.301 84 H C 2.644 177.974 175.328 0.003 0.000 1.082 84 H CA 1.766 57.795 56.048 -0.031 0.000 1.342 84 H CB -0.158 29.598 29.762 -0.011 0.000 1.389 84 H HN 0.274 nan 8.280 nan 0.000 0.511 85 A N 0.889 123.785 122.820 0.127 0.000 1.883 85 A HA -0.178 4.142 4.320 0.000 0.000 0.217 85 A C 2.328 179.934 177.584 0.036 0.000 1.186 85 A CA 1.854 53.932 52.037 0.067 0.000 0.624 85 A CB -0.524 18.550 19.000 0.124 0.000 0.822 85 A HN 0.459 nan 8.150 nan 0.000 0.444 86 M N -0.625 119.033 119.600 0.097 0.000 2.213 86 M HA -0.162 4.318 4.480 0.000 0.000 0.263 86 M C 2.186 178.486 176.300 -0.000 0.000 1.062 86 M CA 1.357 56.742 55.300 0.141 0.000 1.105 86 M CB -1.291 31.443 32.600 0.224 0.000 1.385 86 M HN 0.547 nan 8.290 nan 0.000 0.417 87 Q N -0.218 119.532 119.800 -0.083 0.000 2.170 87 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 87 Q C 2.058 177.908 176.000 -0.249 0.000 0.976 87 Q CA 1.012 56.702 55.803 -0.188 0.000 0.858 87 Q CB 0.018 28.616 28.738 -0.234 0.000 0.907 87 Q HN 0.501 nan 8.270 nan 0.000 0.433 88 Q N -0.448 119.213 119.800 -0.233 0.000 2.167 88 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 88 Q C 1.744 177.700 176.000 -0.073 0.000 0.970 88 Q CA 1.424 57.125 55.803 -0.169 0.000 0.855 88 Q CB -0.166 28.490 28.738 -0.137 0.000 0.911 88 Q HN 0.367 nan 8.270 nan 0.000 0.438 89 A N 0.608 123.373 122.820 -0.093 0.000 2.044 89 A HA 0.283 4.603 4.320 0.000 0.000 0.213 89 A C 2.303 179.488 177.584 -0.666 0.000 1.169 89 A CA 0.965 52.951 52.037 -0.084 0.000 0.724 89 A CB -0.365 18.684 19.000 0.081 0.000 0.840 89 A HN 0.281 nan 8.150 nan 0.000 0.463 90 A N 1.226 123.435 122.820 -1.019 0.000 1.915 90 A HA -0.171 4.149 4.320 0.000 0.000 0.220 90 A C 0.167 177.153 177.584 -0.997 0.000 1.198 90 A CA 2.294 53.426 52.037 -1.508 0.000 0.647 90 A CB -1.898 16.706 19.000 -0.661 0.000 0.825 90 A HN 0.432 nan 8.150 nan 0.000 0.456 91 P HA -0.156 nan 4.420 nan 0.000 0.218 91 P C 0.740 177.655 177.300 -0.643 0.000 1.146 91 P CA 1.154 63.870 63.100 -0.640 0.000 0.813 91 P CB -0.203 31.039 31.700 -0.763 0.000 0.778 92 F N -2.948 116.790 119.950 -0.352 0.000 2.789 92 F HA 0.147 4.674 4.527 0.000 0.000 0.300 92 F C 1.129 176.947 175.800 0.029 0.000 1.132 92 F CA -0.276 57.625 58.000 -0.165 0.000 1.404 92 F CB -0.676 38.234 39.000 -0.151 0.000 1.114 92 F HN -0.188 nan 8.300 nan 0.000 0.584 93 F N 1.082 121.028 119.950 -0.006 0.000 2.484 93 F HA 0.392 4.919 4.527 0.000 0.000 0.360 93 F C 0.834 176.659 175.800 0.042 0.000 1.101 93 F CA -1.285 56.733 58.000 0.030 0.000 1.251 93 F CB 0.438 39.430 39.000 -0.014 0.000 1.132 93 F HN -0.170 nan 8.300 nan 0.000 0.570 94 A N 2.617 125.601 122.820 0.272 0.000 2.331 94 A HA 0.149 4.469 4.320 0.000 0.000 0.283 94 A C 0.738 178.388 177.584 0.110 0.000 1.142 94 A CA -0.749 51.384 52.037 0.159 0.000 0.812 94 A CB 0.356 19.448 19.000 0.153 0.000 1.074 94 A HN 0.792 nan 8.150 nan 0.000 0.497 95 D N 0.998 121.436 120.400 0.062 0.000 2.265 95 D HA -0.139 4.501 4.640 0.000 0.000 0.208 95 D C 0.687 176.996 176.300 0.016 0.000 0.977 95 D CA 1.835 55.850 54.000 0.024 0.000 0.871 95 D CB 0.151 40.952 40.800 0.001 0.000 0.925 95 D HN 0.771 nan 8.370 nan 0.000 0.485 96 D N 0.038 120.456 120.400 0.030 0.000 2.463 96 D HA -0.023 4.617 4.640 0.000 0.000 0.224 96 D C 0.199 176.513 176.300 0.023 0.000 1.174 96 D CA -0.153 53.859 54.000 0.020 0.000 0.829 96 D CB -0.172 40.640 40.800 0.019 0.000 0.993 96 D HN 0.380 nan 8.370 nan 0.000 0.497 97 E N -0.180 120.038 120.200 0.031 0.000 2.299 97 E HA 0.384 4.734 4.350 0.000 0.000 0.265 97 E C -1.060 175.538 176.600 -0.003 0.000 0.911 97 E CA -0.867 55.547 56.400 0.023 0.000 0.789 97 E CB 1.442 31.173 29.700 0.052 0.000 1.246 97 E HN -0.291 nan 8.360 nan 0.000 0.427 98 D N 1.155 121.546 120.400 -0.015 0.000 2.304 98 D HA 0.285 4.925 4.640 0.000 0.000 0.247 98 D C -0.343 175.911 176.300 -0.077 0.000 1.089 98 D CA -0.080 53.900 54.000 -0.033 0.000 0.910 98 D CB 0.943 41.730 40.800 -0.022 0.000 1.199 98 D HN 0.318 nan 8.370 nan 0.000 0.426 99 I N 2.874 123.368 120.570 -0.127 0.000 2.410 99 I HA 0.203 4.373 4.170 0.000 0.000 0.286 99 I C -0.384 175.645 176.117 -0.147 0.000 1.009 99 I CA -0.738 60.411 61.300 -0.250 0.000 1.111 99 I CB 1.288 38.941 38.000 -0.580 0.000 1.262 99 I HN 0.135 nan 8.210 nan 0.000 0.443 100 L N 7.633 128.792 121.223 -0.106 0.000 2.296 100 L HA 0.572 4.912 4.340 0.000 0.000 0.286 100 L C -0.480 176.372 176.870 -0.031 0.000 1.023 100 L CA -0.157 54.652 54.840 -0.051 0.000 0.812 100 L CB 1.465 43.502 42.059 -0.036 0.000 1.223 100 L HN 0.628 nan 8.230 nan 0.000 0.421 101 M N 6.052 125.650 119.600 -0.003 0.000 2.180 101 M HA 0.549 5.029 4.480 0.000 0.000 0.350 101 M C -1.702 174.616 176.300 0.029 0.000 1.125 101 M CA -0.379 54.949 55.300 0.047 0.000 1.031 101 M CB 0.834 33.489 32.600 0.092 0.000 1.623 101 M HN 0.625 nan 8.290 nan 0.000 0.451 102 L N 4.006 125.277 121.223 0.080 0.000 2.327 102 L HA 0.562 4.902 4.340 0.000 0.000 0.258 102 L C -1.340 175.697 176.870 0.278 0.000 1.024 102 L CA -0.973 53.906 54.840 0.066 0.000 0.825 102 L CB 2.343 44.430 42.059 0.046 0.000 1.386 102 L HN 0.631 nan 8.230 nan 0.000 0.417 103 Y N -0.699 119.625 120.300 0.040 0.000 2.361 103 Y HA 0.202 4.752 4.550 0.000 0.000 0.332 103 Y C 1.193 177.119 175.900 0.043 0.000 1.101 103 Y CA -0.872 57.256 58.100 0.047 0.000 1.137 103 Y CB 2.025 40.512 38.460 0.045 0.000 1.207 103 Y HN 0.792 nan 8.280 nan 0.000 0.463 104 G N 0.710 109.622 108.800 0.187 0.000 2.650 104 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 104 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 104 G C 0.305 175.272 174.900 0.111 0.000 1.136 104 G CA 0.340 45.512 45.100 0.120 0.000 0.789 104 G HN 0.731 nan 8.290 nan 0.000 0.536 105 D N -0.289 120.186 120.400 0.125 0.000 2.643 105 D HA 0.192 4.832 4.640 0.000 0.000 0.244 105 D C 0.054 176.418 176.300 0.108 0.000 1.257 105 D CA -0.549 53.508 54.000 0.095 0.000 0.831 105 D CB 0.415 41.252 40.800 0.063 0.000 1.043 105 D HN 0.013 nan 8.370 nan 0.000 0.488 106 V N 2.365 122.353 119.914 0.122 0.000 2.384 106 V HA 0.203 4.323 4.120 0.000 0.000 0.257 106 V C -1.532 174.595 176.094 0.055 0.000 0.969 106 V CA -1.085 61.268 62.300 0.089 0.000 0.910 106 V CB 1.685 33.569 31.823 0.102 0.000 1.150 106 V HN 0.038 nan 8.190 nan 0.000 0.481 107 P HA -0.071 nan 4.420 nan 0.000 0.222 107 P C 1.030 178.317 177.300 -0.022 0.000 1.147 107 P CA 1.041 64.133 63.100 -0.013 0.000 0.790 107 P CB 0.530 32.146 31.700 -0.139 0.000 0.780 108 L N -1.133 120.087 121.223 -0.006 0.000 2.628 108 L HA 0.204 4.544 4.340 0.000 0.000 0.229 108 L C 1.196 178.091 176.870 0.042 0.000 1.137 108 L CA -0.886 53.975 54.840 0.034 0.000 0.909 108 L CB -0.410 41.672 42.059 0.039 0.000 1.137 108 L HN -0.091 nan 8.230 nan 0.000 0.470 109 I N 1.626 122.214 120.570 0.030 0.000 2.821 109 I HA -0.114 4.056 4.170 0.000 0.000 0.294 109 I C 0.963 177.098 176.117 0.030 0.000 1.210 109 I CA 0.178 61.487 61.300 0.016 0.000 1.430 109 I CB 0.565 38.565 38.000 -0.000 0.000 1.356 109 I HN 0.180 nan 8.210 nan 0.000 0.563 110 S N 5.828 121.540 115.700 0.019 0.000 2.554 110 S HA 0.333 4.803 4.470 0.000 0.000 0.278 110 S C 1.075 175.683 174.600 0.013 0.000 1.242 110 S CA -0.693 57.521 58.200 0.024 0.000 1.051 110 S CB 1.631 64.840 63.200 0.016 0.000 0.986 110 S HN 0.514 nan 8.310 nan 0.000 0.502 111 V N 2.533 122.457 119.914 0.017 0.000 2.469 111 V HA -0.130 3.990 4.120 0.000 0.000 0.251 111 V C 3.235 179.329 176.094 -0.001 0.000 1.064 111 V CA 2.607 64.912 62.300 0.007 0.000 1.066 111 V CB -1.937 29.892 31.823 0.009 0.000 0.667 111 V HN 1.038 nan 8.190 nan 0.000 0.461 112 E N -0.225 119.975 120.200 0.000 0.000 2.077 112 E HA -0.302 4.048 4.350 0.000 0.000 0.193 112 E C 2.186 178.781 176.600 -0.008 0.000 0.989 112 E CA 2.155 58.553 56.400 -0.004 0.000 0.800 112 E CB -1.287 28.411 29.700 -0.003 0.000 0.746 112 E HN 0.650 nan 8.360 nan 0.000 0.452 113 T N 0.731 115.280 114.554 -0.008 0.000 2.777 113 T HA -0.004 4.346 4.350 0.000 0.000 0.266 113 T C 2.133 176.820 174.700 -0.021 0.000 1.040 113 T CA 1.196 63.288 62.100 -0.014 0.000 1.141 113 T CB -0.273 68.587 68.868 -0.013 0.000 0.868 113 T HN 0.352 nan 8.240 nan 0.000 0.444 114 L N 0.840 122.051 121.223 -0.019 0.000 2.083 114 L HA -0.126 4.214 4.340 0.000 0.000 0.209 114 L C 2.838 179.695 176.870 -0.022 0.000 1.083 114 L CA 1.154 55.981 54.840 -0.023 0.000 0.752 114 L CB -0.519 41.529 42.059 -0.018 0.000 0.899 114 L HN 0.226 nan 8.230 nan 0.000 0.433 115 Q N 0.651 120.441 119.800 -0.017 0.000 2.079 115 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 115 Q C 2.256 178.245 176.000 -0.019 0.000 0.974 115 Q CA 1.610 57.403 55.803 -0.016 0.000 0.840 115 Q CB -0.052 28.679 28.738 -0.013 0.000 0.898 115 Q HN 0.286 nan 8.270 nan 0.000 0.430 116 R N -0.398 120.090 120.500 -0.021 0.000 2.096 116 R HA -0.129 4.211 4.340 0.000 0.000 0.235 116 R C 2.260 178.540 176.300 -0.033 0.000 1.127 116 R CA 1.285 57.370 56.100 -0.025 0.000 0.968 116 R CB -0.567 29.717 30.300 -0.027 0.000 0.861 116 R HN 0.292 nan 8.270 nan 0.000 0.440 117 L N 1.295 122.497 121.223 -0.036 0.000 2.046 117 L HA -0.148 4.192 4.340 0.000 0.000 0.208 117 L C 2.256 179.109 176.870 -0.028 0.000 1.077 117 L CA 1.675 56.490 54.840 -0.040 0.000 0.747 117 L CB -0.251 41.782 42.059 -0.042 0.000 0.896 117 L HN -0.020 nan 8.230 nan 0.000 0.432 118 R N -0.324 120.162 120.500 -0.023 0.000 2.091 118 R HA -0.162 4.178 4.340 0.000 0.000 0.238 118 R C 1.882 178.175 176.300 -0.013 0.000 1.136 118 R CA 1.635 57.726 56.100 -0.016 0.000 0.959 118 R CB -0.612 29.679 30.300 -0.016 0.000 0.856 118 R HN 0.467 nan 8.270 nan 0.000 0.437 119 D N 0.255 120.646 120.400 -0.015 0.000 2.219 119 D HA -0.094 4.546 4.640 0.000 0.000 0.205 119 D C 1.545 177.837 176.300 -0.013 0.000 0.970 119 D CA 1.203 55.196 54.000 -0.013 0.000 0.851 119 D CB -0.024 40.768 40.800 -0.014 0.000 0.943 119 D HN 0.262 nan 8.370 nan 0.000 0.488 120 A N 0.371 123.180 122.820 -0.020 0.000 2.123 120 A HA -0.068 4.252 4.320 0.000 0.000 0.214 120 A C 1.347 178.925 177.584 -0.010 0.000 1.152 120 A CA 0.084 52.108 52.037 -0.022 0.000 0.728 120 A CB -0.144 18.831 19.000 -0.041 0.000 0.814 120 A HN -0.070 nan 8.150 nan 0.000 0.464 121 K N 1.516 121.914 120.400 -0.003 0.000 2.436 121 K HA 0.153 4.473 4.320 0.000 0.000 0.282 121 K C -2.829 173.783 176.600 0.020 0.000 1.044 121 K CA -1.261 55.033 56.287 0.013 0.000 1.028 121 K CB 0.316 32.826 32.500 0.018 0.000 0.919 121 K HN 0.066 nan 8.250 nan 0.000 0.474 122 P HA 0.080 nan 4.420 nan 0.000 0.281 122 P C -0.808 176.518 177.300 0.044 0.000 1.249 122 P CA -0.563 62.556 63.100 0.033 0.000 0.810 122 P CB 0.611 32.334 31.700 0.038 0.000 1.008 123 Q N 1.572 121.393 119.800 0.035 0.000 2.269 123 Q HA 0.039 4.379 4.340 0.000 0.000 0.300 123 Q C 1.430 177.462 176.000 0.052 0.000 1.070 123 Q CA 1.863 57.687 55.803 0.035 0.000 0.957 123 Q CB -0.433 28.319 28.738 0.024 0.000 1.131 123 Q HN 0.857 nan 8.270 nan 0.000 0.377 124 G N 2.867 111.702 108.800 0.059 0.000 2.205 124 G HA2 -0.301 3.659 3.960 0.000 0.000 0.269 124 G HA3 -0.301 3.659 3.960 0.000 0.000 0.269 124 G C 0.475 175.471 174.900 0.161 0.000 0.977 124 G CA 0.736 45.887 45.100 0.085 0.000 0.652 124 G HN 0.889 nan 8.290 nan 0.000 0.539 125 G N -1.056 107.832 108.800 0.147 0.000 2.940 125 G HA2 0.741 4.701 3.960 0.000 0.000 0.164 125 G HA3 0.741 4.701 3.960 0.000 0.000 0.164 125 G C -0.449 174.573 174.900 0.203 0.000 1.326 125 G CA -0.647 44.560 45.100 0.179 0.000 1.020 125 G HN 0.677 nan 8.290 nan 0.000 0.586 126 I N 0.107 120.750 120.570 0.123 0.000 2.569 126 I HA 0.453 4.623 4.170 0.000 0.000 0.290 126 I C 0.005 176.147 176.117 0.043 0.000 1.088 126 I CA -0.840 60.519 61.300 0.098 0.000 1.047 126 I CB 2.486 40.512 38.000 0.043 0.000 1.237 126 I HN 0.570 nan 8.210 nan 0.000 0.421 127 G N 5.741 114.560 108.800 0.032 0.000 2.322 127 G HA2 0.607 4.567 3.960 0.000 0.000 0.309 127 G HA3 0.607 4.567 3.960 0.000 0.000 0.309 127 G C -1.403 173.489 174.900 -0.014 0.000 1.121 127 G CA -0.269 44.831 45.100 -0.001 0.000 0.886 127 G HN 0.342 nan 8.290 nan 0.000 0.447 128 L N 2.583 123.785 121.223 -0.035 0.000 2.365 128 L HA 0.682 5.022 4.340 0.000 0.000 0.273 128 L C -0.989 175.842 176.870 -0.064 0.000 1.000 128 L CA -1.151 53.664 54.840 -0.043 0.000 0.819 128 L CB 2.104 44.141 42.059 -0.037 0.000 1.284 128 L HN 0.385 nan 8.230 nan 0.000 0.418 129 L N 4.732 125.917 121.223 -0.063 0.000 2.262 129 L HA 0.691 5.031 4.340 0.000 0.000 0.288 129 L C -0.109 176.739 176.870 -0.037 0.000 1.035 129 L CA 0.349 55.151 54.840 -0.065 0.000 0.820 129 L CB 0.937 42.951 42.059 -0.075 0.000 1.204 129 L HN 0.875 nan 8.230 nan 0.000 0.424 130 T N 2.279 116.847 114.554 0.024 0.000 2.930 130 T HA 0.903 5.253 4.350 0.000 0.000 0.290 130 T C -0.517 174.283 174.700 0.166 0.000 1.052 130 T CA -0.382 61.765 62.100 0.078 0.000 1.017 130 T CB 1.808 70.739 68.868 0.104 0.000 1.137 130 T HN 0.684 nan 8.240 nan 0.000 0.511 131 V N -3.558 116.374 119.914 0.030 0.000 3.012 131 V HA 0.977 5.097 4.120 0.000 0.000 0.307 131 V C -0.503 175.536 176.094 -0.093 0.000 1.166 131 V CA -1.178 61.091 62.300 -0.051 0.000 0.974 131 V CB 0.915 32.689 31.823 -0.081 0.000 1.040 131 V HN 1.385 nan 8.190 nan 0.000 0.428 132 K N 3.491 123.807 120.400 -0.140 0.000 2.234 132 K HA 0.856 5.176 4.320 0.000 0.000 0.277 132 K C -0.890 175.666 176.600 -0.074 0.000 1.038 132 K CA -0.424 55.801 56.287 -0.103 0.000 0.888 132 K CB 0.943 33.365 32.500 -0.130 0.000 1.091 132 K HN 0.840 nan 8.250 nan 0.000 0.467 133 L N 1.698 122.896 121.223 -0.042 0.000 2.330 133 L HA 0.367 4.707 4.340 0.000 0.000 0.271 133 L C 0.445 177.315 176.870 0.000 0.000 1.013 133 L CA -1.201 53.626 54.840 -0.021 0.000 0.816 133 L CB 2.045 44.104 42.059 -0.000 0.000 1.287 133 L HN 0.728 nan 8.230 nan 0.000 0.435 134 D N 0.359 120.761 120.400 0.003 0.000 2.117 134 D HA -0.120 4.520 4.640 0.000 0.000 0.198 134 D C 0.223 176.537 176.300 0.023 0.000 0.982 134 D CA 1.660 55.665 54.000 0.008 0.000 0.828 134 D CB 0.201 41.004 40.800 0.006 0.000 0.967 134 D HN 0.496 nan 8.370 nan 0.000 0.464 135 D N -0.271 120.151 120.400 0.038 0.000 2.454 135 D HA 0.138 4.778 4.640 0.000 0.000 0.247 135 D C -2.054 174.301 176.300 0.092 0.000 1.129 135 D CA -1.872 52.159 54.000 0.051 0.000 0.877 135 D CB 1.737 42.561 40.800 0.040 0.000 1.082 135 D HN -0.113 nan 8.370 nan 0.000 0.537 136 P HA 0.044 nan 4.420 nan 0.000 0.253 136 P C -0.087 177.314 177.300 0.169 0.000 1.260 136 P CA -0.155 63.051 63.100 0.178 0.000 0.800 136 P CB -0.069 31.709 31.700 0.129 0.000 1.162 137 T N 0.990 115.574 114.554 0.050 0.000 2.849 137 T HA 0.237 4.588 4.350 0.000 0.000 0.289 137 T C 1.530 175.938 174.700 -0.487 0.000 1.010 137 T CA 1.657 63.661 62.100 -0.161 0.000 1.161 137 T CB -0.282 68.491 68.868 -0.158 0.000 0.989 137 T HN 0.402 nan 8.240 nan 0.000 0.523 138 G N 2.411 110.684 108.800 -0.878 0.000 2.199 138 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 138 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 138 G C -0.065 174.483 174.900 -0.587 0.000 0.982 138 G CA -0.128 44.483 45.100 -0.814 0.000 0.632 138 G HN 0.721 nan 8.290 nan 0.000 0.529 139 Y N 0.370 120.645 120.300 -0.041 0.000 2.496 139 Y HA 0.570 5.120 4.550 0.000 0.000 0.331 139 Y C 1.283 177.203 175.900 0.032 0.000 1.140 139 Y CA -0.571 57.531 58.100 0.003 0.000 1.166 139 Y CB 1.306 39.767 38.460 0.001 0.000 1.249 139 Y HN 0.251 nan 8.280 nan 0.000 0.479 140 G N 1.636 110.551 108.800 0.192 0.000 2.340 140 G HA2 0.299 4.259 3.960 0.000 0.000 0.245 140 G HA3 0.299 4.259 3.960 0.000 0.000 0.245 140 G C -0.547 174.403 174.900 0.083 0.000 1.294 140 G CA -0.525 44.627 45.100 0.086 0.000 0.896 140 G HN 0.390 nan 8.290 nan 0.000 0.522 141 R N 1.222 121.756 120.500 0.056 0.000 2.297 141 R HA 0.323 4.663 4.340 0.000 0.000 0.308 141 R C 0.365 176.672 176.300 0.012 0.000 1.029 141 R CA -0.916 55.208 56.100 0.040 0.000 0.929 141 R CB 0.984 31.304 30.300 0.032 0.000 1.046 141 R HN 0.310 nan 8.270 nan 0.000 0.461 142 I N 3.097 123.671 120.570 0.006 0.000 2.396 142 I HA 0.142 4.312 4.170 0.000 0.000 0.289 142 I C 0.638 176.738 176.117 -0.028 0.000 1.056 142 I CA -0.136 61.156 61.300 -0.013 0.000 1.365 142 I CB 0.468 38.465 38.000 -0.004 0.000 1.407 142 I HN 0.624 nan 8.210 nan 0.000 0.509 143 T N 5.300 119.822 114.554 -0.053 0.000 2.867 143 T HA 0.736 5.086 4.350 0.000 0.000 0.282 143 T C 0.020 174.657 174.700 -0.105 0.000 1.000 143 T CA -0.933 61.125 62.100 -0.070 0.000 1.042 143 T CB 2.095 70.916 68.868 -0.079 0.000 0.973 143 T HN 0.534 nan 8.240 nan 0.000 0.465 144 R N 0.890 121.334 120.500 -0.094 0.000 2.795 144 R HA 0.561 4.901 4.340 0.000 0.000 0.275 144 R C -0.918 175.321 176.300 -0.103 0.000 0.981 144 R CA -0.848 55.188 56.100 -0.107 0.000 0.917 144 R CB 2.267 32.532 30.300 -0.058 0.000 1.202 144 R HN 0.711 nan 8.270 nan 0.000 0.469 145 E N 1.828 121.960 120.200 -0.113 0.000 2.255 145 E HA 0.193 4.543 4.350 0.000 0.000 0.256 145 E C -0.979 175.616 176.600 -0.008 0.000 0.887 145 E CA -0.595 55.769 56.400 -0.060 0.000 0.782 145 E CB 1.245 30.903 29.700 -0.070 0.000 1.214 145 E HN 0.506 nan 8.360 nan 0.000 0.417 146 N N 2.415 121.117 118.700 0.003 0.000 2.740 146 N HA -0.241 4.499 4.740 0.000 0.000 0.248 146 N C 0.685 176.204 175.510 0.015 0.000 1.062 146 N CA 1.373 54.433 53.050 0.016 0.000 0.704 146 N CB -1.105 37.403 38.487 0.034 0.000 0.968 146 N HN 1.041 nan 8.380 nan 0.000 0.547 147 G N -1.385 107.416 108.800 0.003 0.000 2.234 147 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 147 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 147 G C 0.035 174.937 174.900 0.002 0.000 0.987 147 G CA 0.933 46.036 45.100 0.005 0.000 0.625 147 G HN 0.531 nan 8.290 nan 0.000 0.532 148 K N 0.627 121.028 120.400 0.001 0.000 2.156 148 K HA 0.590 4.910 4.320 0.000 0.000 0.271 148 K C 0.381 176.937 176.600 -0.074 0.000 0.995 148 K CA -0.825 55.465 56.287 0.005 0.000 0.890 148 K CB 2.600 35.153 32.500 0.088 0.000 1.073 148 K HN 0.035 nan 8.250 nan 0.000 0.454 149 V N 2.811 122.687 119.914 -0.064 0.000 2.529 149 V HA -0.050 4.070 4.120 0.000 0.000 0.292 149 V C 1.353 177.292 176.094 -0.258 0.000 1.028 149 V CA 0.606 62.836 62.300 -0.117 0.000 1.074 149 V CB 0.630 32.416 31.823 -0.062 0.000 0.958 149 V HN 1.085 nan 8.190 nan 0.000 0.481 150 T N 0.498 114.820 114.554 -0.386 0.000 2.975 150 T HA 0.539 4.889 4.350 0.000 0.000 0.261 150 T C 0.562 175.068 174.700 -0.323 0.000 0.984 150 T CA 0.419 62.096 62.100 -0.704 0.000 0.911 150 T CB 0.735 69.027 68.868 -0.961 0.000 1.127 150 T HN 1.167 nan 8.240 nan 0.000 0.514 151 G N 0.468 109.154 108.800 -0.190 0.000 2.342 151 G HA2 0.548 4.508 3.960 0.000 0.000 0.297 151 G HA3 0.548 4.508 3.960 0.000 0.000 0.297 151 G C -2.324 172.537 174.900 -0.065 0.000 1.313 151 G CA -0.955 44.083 45.100 -0.105 0.000 0.830 151 G HN 0.325 nan 8.290 nan 0.000 0.506 152 I N 0.069 120.620 120.570 -0.031 0.000 2.569 152 I HA 0.509 4.679 4.170 0.000 0.000 0.290 152 I C -0.730 175.390 176.117 0.005 0.000 1.088 152 I CA -1.092 60.200 61.300 -0.012 0.000 1.047 152 I CB 2.442 40.440 38.000 -0.004 0.000 1.237 152 I HN 0.256 nan 8.210 nan 0.000 0.421 153 V N 5.097 125.013 119.914 0.004 0.000 2.444 153 V HA 0.317 4.437 4.120 0.000 0.000 0.294 153 V C 0.022 176.117 176.094 0.001 0.000 1.022 153 V CA -0.853 61.455 62.300 0.014 0.000 0.850 153 V CB 1.675 33.502 31.823 0.006 0.000 0.992 153 V HN 0.582 nan 8.190 nan 0.000 0.426 154 E N 1.957 122.142 120.200 -0.025 0.000 2.398 154 E HA 0.016 4.366 4.350 0.000 0.000 0.263 154 E C 0.968 177.572 176.600 0.007 0.000 1.046 154 E CA 0.175 56.533 56.400 -0.070 0.000 0.908 154 E CB 0.807 30.347 29.700 -0.266 0.000 0.963 154 E HN 0.769 nan 8.360 nan 0.000 0.431 155 H N 3.325 122.364 119.070 -0.051 0.000 2.289 155 H HA -0.204 4.352 4.556 0.000 0.000 0.294 155 H C 1.306 176.621 175.328 -0.023 0.000 1.095 155 H CA 2.646 58.672 56.048 -0.036 0.000 1.256 155 H CB 0.357 30.080 29.762 -0.065 0.000 1.359 155 H HN 0.241 nan 8.280 nan 0.000 0.487 156 K N 0.306 120.740 120.400 0.057 0.000 2.103 156 K HA -0.109 4.211 4.320 0.000 0.000 0.207 156 K C 1.762 178.351 176.600 -0.018 0.000 1.048 156 K CA 1.742 58.042 56.287 0.023 0.000 0.930 156 K CB 0.021 32.570 32.500 0.081 0.000 0.716 156 K HN 0.554 nan 8.250 nan 0.000 0.444 157 D N 0.067 120.476 120.400 0.014 0.000 2.333 157 D HA 0.036 4.677 4.640 0.000 0.000 0.208 157 D C 0.170 176.456 176.300 -0.024 0.000 0.984 157 D CA 0.272 54.287 54.000 0.024 0.000 0.873 157 D CB 0.222 41.083 40.800 0.102 0.000 0.935 157 D HN 0.146 nan 8.370 nan 0.000 0.521 158 A N 1.632 124.407 122.820 -0.074 0.000 2.388 158 A HA 0.341 4.661 4.320 0.000 0.000 0.257 158 A C 0.895 178.412 177.584 -0.111 0.000 1.095 158 A CA -0.383 51.600 52.037 -0.089 0.000 0.791 158 A CB 0.365 19.300 19.000 -0.107 0.000 1.029 158 A HN 0.119 nan 8.150 nan 0.000 0.489 159 T N -0.154 114.357 114.554 -0.072 0.000 2.788 159 T HA 0.180 4.530 4.350 0.000 0.000 0.287 159 T C 0.477 175.134 174.700 -0.071 0.000 1.007 159 T CA 0.069 62.131 62.100 -0.063 0.000 1.005 159 T CB 0.461 69.306 68.868 -0.039 0.000 1.012 159 T HN 0.552 nan 8.240 nan 0.000 0.530 160 D N 0.728 121.095 120.400 -0.056 0.000 2.149 160 D HA -0.099 4.541 4.640 0.000 0.000 0.198 160 D C 1.945 178.226 176.300 -0.031 0.000 0.990 160 D CA 1.468 55.440 54.000 -0.045 0.000 0.839 160 D CB -0.133 40.650 40.800 -0.029 0.000 0.948 160 D HN 0.729 nan 8.370 nan 0.000 0.460 161 E N 0.749 120.933 120.200 -0.026 0.000 2.072 161 E HA -0.112 4.238 4.350 0.000 0.000 0.191 161 E C 2.171 178.761 176.600 -0.018 0.000 0.985 161 E CA 0.662 57.051 56.400 -0.017 0.000 0.801 161 E CB -0.176 29.515 29.700 -0.015 0.000 0.750 161 E HN 0.341 nan 8.360 nan 0.000 0.452 162 Q N 0.239 120.024 119.800 -0.025 0.000 2.170 162 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 162 Q C 1.890 177.881 176.000 -0.016 0.000 0.976 162 Q CA 0.882 56.672 55.803 -0.023 0.000 0.858 162 Q CB -0.055 28.665 28.738 -0.030 0.000 0.907 162 Q HN 0.159 nan 8.270 nan 0.000 0.433 163 R N 0.202 120.684 120.500 -0.030 0.000 2.328 163 R HA -0.090 4.250 4.340 0.000 0.000 0.207 163 R C 1.788 178.103 176.300 0.025 0.000 1.056 163 R CA 0.488 56.584 56.100 -0.005 0.000 1.016 163 R CB 0.151 30.426 30.300 -0.041 0.000 0.872 163 R HN 0.243 nan 8.270 nan 0.000 0.471 164 Q N 0.325 120.131 119.800 0.011 0.000 2.311 164 Q HA 0.052 4.392 4.340 0.000 0.000 0.203 164 Q C 0.661 176.671 176.000 0.016 0.000 0.954 164 Q CA 0.523 56.335 55.803 0.014 0.000 0.885 164 Q CB 0.142 28.883 28.738 0.004 0.000 0.963 164 Q HN 0.367 nan 8.270 nan 0.000 0.471 165 I N 2.210 122.788 120.570 0.014 0.000 2.741 165 I HA -0.161 4.009 4.170 0.000 0.000 0.288 165 I C 1.456 177.587 176.117 0.024 0.000 1.192 165 I CA 0.566 61.873 61.300 0.013 0.000 1.426 165 I CB 0.412 38.417 38.000 0.009 0.000 1.367 165 I HN 0.115 nan 8.210 nan 0.000 0.563 166 Q N 4.153 123.961 119.800 0.013 0.000 2.384 166 Q HA 0.053 4.393 4.340 0.000 0.000 0.207 166 Q C 0.382 176.383 176.000 0.002 0.000 0.904 166 Q CA 0.108 55.919 55.803 0.013 0.000 0.933 166 Q CB 0.425 29.163 28.738 -0.000 0.000 1.077 166 Q HN 0.608 nan 8.270 nan 0.000 0.522 167 E N 1.957 122.156 120.200 -0.003 0.000 2.180 167 E HA 0.212 4.562 4.350 0.000 0.000 0.283 167 E C -0.778 175.828 176.600 0.009 0.000 1.061 167 E CA -0.361 56.034 56.400 -0.008 0.000 0.861 167 E CB 0.408 30.110 29.700 0.003 0.000 1.056 167 E HN 0.127 nan 8.360 nan 0.000 0.407 168 I N 1.490 122.059 120.570 -0.003 0.000 2.910 168 I HA 0.460 4.630 4.170 0.000 0.000 0.310 168 I C -0.464 175.641 176.117 -0.020 0.000 1.043 168 I CA -1.173 60.132 61.300 0.009 0.000 1.053 168 I CB 1.485 39.499 38.000 0.025 0.000 1.242 168 I HN 0.264 nan 8.210 nan 0.000 0.452 169 N N 1.381 120.079 118.700 -0.003 0.000 2.458 169 N HA 0.207 4.947 4.740 0.000 0.000 0.270 169 N C 0.868 176.337 175.510 -0.068 0.000 1.102 169 N CA 0.384 53.422 53.050 -0.019 0.000 0.967 169 N CB 1.012 39.507 38.487 0.014 0.000 1.078 169 N HN 0.869 nan 8.380 nan 0.000 0.471 170 T N 0.612 115.102 114.554 -0.106 0.000 3.067 170 T HA 0.203 4.553 4.350 0.000 0.000 0.261 170 T C 1.336 175.901 174.700 -0.224 0.000 1.110 170 T CA 0.667 62.665 62.100 -0.169 0.000 1.113 170 T CB -0.252 68.520 68.868 -0.160 0.000 0.917 170 T HN 0.707 nan 8.240 nan 0.000 0.499 171 G N 1.314 110.003 108.800 -0.185 0.000 2.259 171 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 171 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 171 G C 0.044 174.742 174.900 -0.337 0.000 1.001 171 G CA -0.152 44.784 45.100 -0.274 0.000 0.627 171 G HN 0.625 nan 8.290 nan 0.000 0.501 172 I N 2.217 122.602 120.570 -0.307 0.000 2.441 172 I HA 0.564 4.734 4.170 0.000 0.000 0.287 172 I C 0.403 176.461 176.117 -0.098 0.000 1.049 172 I CA -0.570 60.607 61.300 -0.205 0.000 1.381 172 I CB 1.024 38.913 38.000 -0.185 0.000 1.409 172 I HN 0.370 nan 8.210 nan 0.000 0.523 173 L N 6.247 127.439 121.223 -0.052 0.000 2.671 173 L HA 0.723 5.063 4.340 0.000 0.000 0.259 173 L C -1.095 175.777 176.870 0.003 0.000 1.021 173 L CA -0.736 54.095 54.840 -0.016 0.000 0.871 173 L CB 1.816 43.881 42.059 0.010 0.000 1.472 173 L HN 0.539 nan 8.230 nan 0.000 0.410 174 I N 0.339 120.919 120.570 0.017 0.000 2.722 174 I HA 0.950 5.120 4.170 0.000 0.000 0.295 174 I C -1.214 174.942 176.117 0.065 0.000 1.161 174 I CA -0.377 60.935 61.300 0.020 0.000 1.032 174 I CB 1.916 39.915 38.000 -0.002 0.000 1.244 174 I HN 1.231 nan 8.210 nan 0.000 0.421 175 A N 5.644 128.508 122.820 0.072 0.000 2.601 175 A HA 0.361 4.681 4.320 0.000 0.000 0.291 175 A C -1.346 176.269 177.584 0.051 0.000 1.075 175 A CA -0.760 51.357 52.037 0.135 0.000 0.671 175 A CB 1.365 20.570 19.000 0.341 0.000 1.277 175 A HN 0.769 nan 8.150 nan 0.000 0.417 176 N N 0.373 119.094 118.700 0.034 0.000 2.407 176 N HA 0.067 4.807 4.740 0.000 0.000 0.250 176 N C 1.283 176.756 175.510 -0.062 0.000 1.236 176 N CA 0.908 53.942 53.050 -0.027 0.000 0.879 176 N CB 1.250 39.711 38.487 -0.043 0.000 1.088 176 N HN 0.845 nan 8.380 nan 0.000 0.450 177 G N 2.852 111.634 108.800 -0.031 0.000 2.418 177 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 177 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 177 G C 1.434 176.347 174.900 0.022 0.000 1.158 177 G CA 1.072 46.198 45.100 0.043 0.000 0.771 177 G HN 0.767 nan 8.290 nan 0.000 0.545 178 A N 1.099 123.887 122.820 -0.055 0.000 1.902 178 A HA -0.054 4.266 4.320 0.000 0.000 0.217 178 A C 2.100 179.525 177.584 -0.265 0.000 1.181 178 A CA 2.065 54.035 52.037 -0.112 0.000 0.623 178 A CB -0.406 18.535 19.000 -0.098 0.000 0.818 178 A HN 0.288 nan 8.150 nan 0.000 0.443 179 D N -0.408 119.747 120.400 -0.408 0.000 2.117 179 D HA -0.147 4.493 4.640 0.000 0.000 0.197 179 D C 2.027 177.585 176.300 -1.238 0.000 0.987 179 D CA 1.149 54.576 54.000 -0.955 0.000 0.829 179 D CB -0.343 39.825 40.800 -1.054 0.000 0.961 179 D HN 0.302 nan 8.370 nan 0.000 0.460 180 M N 0.716 119.990 119.600 -0.543 0.000 2.080 180 M HA -0.165 4.315 4.480 0.000 0.000 0.260 180 M C 2.053 178.353 176.300 0.001 0.000 1.068 180 M CA 1.379 56.649 55.300 -0.050 0.000 1.109 180 M CB -0.567 32.164 32.600 0.218 0.000 1.342 180 M HN 0.004 nan 8.290 nan 0.000 0.405 181 K N -0.753 119.620 120.400 -0.046 0.000 2.032 181 K HA -0.169 4.151 4.320 0.000 0.000 0.209 181 K C 2.191 178.740 176.600 -0.084 0.000 1.048 181 K CA 1.110 57.360 56.287 -0.061 0.000 0.927 181 K CB -0.300 32.147 32.500 -0.088 0.000 0.712 181 K HN 0.265 nan 8.250 nan 0.000 0.441 182 R N 0.256 120.638 120.500 -0.197 0.000 2.094 182 R HA -0.164 4.176 4.340 0.000 0.000 0.239 182 R C 2.138 178.439 176.300 0.002 0.000 1.137 182 R CA 1.889 57.887 56.100 -0.169 0.000 0.943 182 R CB -0.152 29.950 30.300 -0.329 0.000 0.850 182 R HN 0.380 nan 8.270 nan 0.000 0.433 183 W N 0.681 122.012 121.300 0.053 0.000 2.381 183 W HA -0.084 4.577 4.660 0.000 0.000 0.301 183 W C 2.093 178.651 176.519 0.066 0.000 1.205 183 W CA 0.336 57.718 57.345 0.063 0.000 1.285 183 W CB -1.042 28.463 29.460 0.077 0.000 1.133 183 W HN 0.136 nan 8.180 nan 0.000 0.521 184 L N 0.514 121.906 121.223 0.282 0.000 2.079 184 L HA -0.197 4.143 4.340 0.000 0.000 0.210 184 L C 2.627 179.561 176.870 0.108 0.000 1.081 184 L CA 1.520 56.468 54.840 0.180 0.000 0.752 184 L CB -1.176 40.952 42.059 0.115 0.000 0.896 184 L HN -0.107 nan 8.230 nan 0.000 0.433 185 A N -0.154 122.711 122.820 0.074 0.000 2.070 185 A HA -0.164 4.156 4.320 0.000 0.000 0.220 185 A C 2.013 179.643 177.584 0.076 0.000 1.159 185 A CA 1.261 53.322 52.037 0.040 0.000 0.656 185 A CB -0.238 18.770 19.000 0.012 0.000 0.800 185 A HN 0.363 nan 8.150 nan 0.000 0.453 186 K N -0.227 120.245 120.400 0.120 0.000 2.417 186 K HA 0.278 4.598 4.320 0.000 0.000 0.196 186 K C -0.425 176.257 176.600 0.137 0.000 1.023 186 K CA -0.177 56.184 56.287 0.123 0.000 1.122 186 K CB 0.002 32.585 32.500 0.138 0.000 0.850 186 K HN 0.412 nan 8.250 nan 0.000 0.521 187 L N 2.290 123.616 121.223 0.171 0.000 2.416 187 L HA 0.085 4.425 4.340 0.000 0.000 0.272 187 L C 0.734 177.766 176.870 0.270 0.000 1.161 187 L CA 0.027 55.002 54.840 0.224 0.000 0.845 187 L CB 0.594 42.839 42.059 0.310 0.000 1.119 187 L HN 0.135 nan 8.230 nan 0.000 0.464 188 T N -1.622 113.004 114.554 0.121 0.000 2.924 188 T HA 0.311 4.661 4.350 0.000 0.000 0.291 188 T C 0.160 174.653 174.700 -0.344 0.000 1.045 188 T CA -1.010 61.084 62.100 -0.011 0.000 1.015 188 T CB 1.670 70.522 68.868 -0.027 0.000 1.103 188 T HN 0.610 nan 8.240 nan 0.000 0.496 189 N N 0.812 119.160 118.700 -0.586 0.000 2.376 189 N HA 0.040 4.780 4.740 0.000 0.000 0.249 189 N C -0.744 174.504 175.510 -0.436 0.000 1.140 189 N CA -0.647 51.942 53.050 -0.768 0.000 0.870 189 N CB -0.385 37.443 38.487 -1.097 0.000 1.124 189 N HN 0.455 nan 8.380 nan 0.000 0.505 190 N N 1.662 120.178 118.700 -0.306 0.000 3.034 190 N HA 0.092 4.832 4.740 0.000 0.000 0.265 190 N C -0.723 174.667 175.510 -0.200 0.000 1.166 190 N CA -0.109 52.821 53.050 -0.201 0.000 1.081 190 N CB 0.180 38.593 38.487 -0.124 0.000 1.378 190 N HN 0.601 nan 8.380 nan 0.000 0.520 191 N N -1.617 116.942 118.700 -0.235 0.000 3.243 191 N HA 0.434 5.174 4.740 0.000 0.000 0.280 191 N C 0.608 176.062 175.510 -0.093 0.000 1.545 191 N CA -0.850 52.094 53.050 -0.177 0.000 0.854 191 N CB 0.103 38.378 38.487 -0.353 0.000 1.612 191 N HN -0.090 nan 8.380 nan 0.000 0.577 192 A N -0.748 122.078 122.820 0.011 0.000 1.940 192 A HA -0.181 4.139 4.320 0.000 0.000 0.219 192 A C 1.567 179.178 177.584 0.045 0.000 1.176 192 A CA 1.449 53.509 52.037 0.038 0.000 0.631 192 A CB -0.706 18.338 19.000 0.073 0.000 0.814 192 A HN 0.622 nan 8.150 nan 0.000 0.446 193 Q N -1.888 117.974 119.800 0.103 0.000 2.354 193 Q HA 0.133 4.473 4.340 0.000 0.000 0.203 193 Q C 1.208 177.204 176.000 -0.006 0.000 0.933 193 Q CA 0.794 56.657 55.803 0.099 0.000 0.901 193 Q CB -0.010 28.887 28.738 0.264 0.000 1.007 193 Q HN 1.005 nan 8.270 nan 0.000 0.495 194 G N 1.997 110.729 108.800 -0.114 0.000 2.246 194 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 194 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 194 G C -0.226 174.539 174.900 -0.226 0.000 1.055 194 G CA 0.675 45.667 45.100 -0.180 0.000 0.851 194 G HN 0.360 nan 8.290 nan 0.000 0.500 195 E N -1.726 118.304 120.200 -0.282 0.000 2.404 195 E HA 0.621 4.971 4.350 0.000 0.000 0.264 195 E C -1.067 175.274 176.600 -0.432 0.000 0.946 195 E CA -1.183 55.097 56.400 -0.200 0.000 0.806 195 E CB 1.118 30.882 29.700 0.106 0.000 1.334 195 E HN 0.169 nan 8.360 nan 0.000 0.429 196 Y N 0.779 121.085 120.300 0.010 0.000 2.434 196 Y HA 0.222 4.772 4.550 0.000 0.000 0.341 196 Y C -0.580 175.456 175.900 0.226 0.000 0.965 196 Y CA -0.511 57.615 58.100 0.043 0.000 1.205 196 Y CB 0.295 38.821 38.460 0.109 0.000 1.121 196 Y HN 0.288 nan 8.280 nan 0.000 0.507 197 Y N 4.104 124.495 120.300 0.152 0.000 2.436 197 Y HA 0.020 4.570 4.550 0.000 0.000 0.343 197 Y C 1.320 177.308 175.900 0.148 0.000 1.008 197 Y CA -0.779 57.397 58.100 0.127 0.000 1.241 197 Y CB 0.845 39.349 38.460 0.075 0.000 1.153 197 Y HN 0.648 nan 8.280 nan 0.000 0.521 198 I N 3.042 123.795 120.570 0.306 0.000 2.614 198 I HA -0.234 3.936 4.170 0.000 0.000 0.258 198 I C 2.335 178.565 176.117 0.188 0.000 1.189 198 I CA 1.765 63.209 61.300 0.240 0.000 1.462 198 I CB -0.378 37.758 38.000 0.226 0.000 1.092 198 I HN 0.737 nan 8.210 nan 0.000 0.442 199 T N -2.934 111.722 114.554 0.171 0.000 2.977 199 T HA -0.129 4.221 4.350 0.000 0.000 0.271 199 T C 1.526 176.282 174.700 0.093 0.000 1.105 199 T CA 1.231 63.392 62.100 0.101 0.000 1.116 199 T CB -0.595 68.300 68.868 0.045 0.000 0.878 199 T HN 0.271 nan 8.240 nan 0.000 0.509 200 D N 1.702 122.194 120.400 0.154 0.000 2.350 200 D HA 0.032 4.672 4.640 0.000 0.000 0.216 200 D C 1.940 178.249 176.300 0.015 0.000 0.968 200 D CA 0.524 54.586 54.000 0.103 0.000 0.894 200 D CB -0.345 40.534 40.800 0.132 0.000 0.909 200 D HN 0.734 nan 8.370 nan 0.000 0.520 201 I N -2.584 117.985 120.570 -0.003 0.000 3.001 201 I HA -0.117 4.053 4.170 0.000 0.000 0.268 201 I C 1.541 177.421 176.117 -0.395 0.000 1.267 201 I CA 0.358 61.553 61.300 -0.175 0.000 1.472 201 I CB -0.088 37.884 38.000 -0.047 0.000 1.089 201 I HN -0.191 nan 8.210 nan 0.000 0.468 202 I N 2.629 123.075 120.570 -0.207 0.000 2.163 202 I HA -0.178 3.992 4.170 0.000 0.000 0.240 202 I C 3.065 179.080 176.117 -0.170 0.000 1.081 202 I CA 1.713 62.893 61.300 -0.200 0.000 1.353 202 I CB -1.635 36.305 38.000 -0.101 0.000 1.054 202 I HN 0.336 nan 8.210 nan 0.000 0.407 203 A N 0.919 123.678 122.820 -0.101 0.000 1.933 203 A HA -0.152 4.168 4.320 0.000 0.000 0.218 203 A C 2.415 179.972 177.584 -0.046 0.000 1.175 203 A CA 1.272 53.287 52.037 -0.037 0.000 0.628 203 A CB -0.871 18.121 19.000 -0.013 0.000 0.814 203 A HN 0.405 nan 8.150 nan 0.000 0.444 204 L N -0.936 120.198 121.223 -0.149 0.000 2.083 204 L HA -0.203 4.137 4.340 0.000 0.000 0.209 204 L C 3.062 179.763 176.870 -0.281 0.000 1.083 204 L CA 1.062 55.796 54.840 -0.176 0.000 0.752 204 L CB -0.461 41.479 42.059 -0.198 0.000 0.899 204 L HN 0.454 nan 8.230 nan 0.000 0.433 205 A N -0.983 121.498 122.820 -0.564 0.000 1.897 205 A HA -0.256 4.064 4.320 0.000 0.000 0.215 205 A C 2.165 179.705 177.584 -0.074 0.000 1.181 205 A CA 1.163 52.940 52.037 -0.433 0.000 0.620 205 A CB -0.810 17.758 19.000 -0.720 0.000 0.821 205 A HN 0.431 nan 8.150 nan 0.000 0.443 206 Y N 1.343 121.550 120.300 -0.156 0.000 2.224 206 Y HA -0.300 4.250 4.550 0.000 0.000 0.289 206 Y C 2.734 178.616 175.900 -0.030 0.000 1.146 206 Y CA 2.298 60.355 58.100 -0.070 0.000 1.182 206 Y CB -0.341 38.078 38.460 -0.069 0.000 0.983 206 Y HN 0.625 nan 8.280 nan 0.000 0.524 207 Q N -0.086 119.734 119.800 0.033 0.000 2.170 207 Q HA -0.208 4.132 4.340 0.000 0.000 0.203 207 Q C 1.338 177.313 176.000 -0.042 0.000 0.976 207 Q CA 1.987 57.788 55.803 -0.003 0.000 0.858 207 Q CB -0.535 28.232 28.738 0.047 0.000 0.907 207 Q HN 0.584 nan 8.270 nan 0.000 0.433 208 E N 0.090 120.288 120.200 -0.003 0.000 2.511 208 E HA 0.061 4.411 4.350 0.000 0.000 0.196 208 E C 0.685 177.275 176.600 -0.017 0.000 1.066 208 E CA 0.290 56.714 56.400 0.039 0.000 0.871 208 E CB 0.242 30.040 29.700 0.163 0.000 0.863 208 E HN 0.692 nan 8.360 nan 0.000 0.520 209 G N 1.891 110.618 108.800 -0.121 0.000 2.157 209 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 209 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 209 G C 0.214 175.062 174.900 -0.087 0.000 0.979 209 G CA -0.285 44.723 45.100 -0.154 0.000 0.650 209 G HN 0.000 nan 8.290 nan 0.000 0.529 210 R N 1.068 121.556 120.500 -0.020 0.000 2.531 210 R HA 0.500 4.840 4.340 0.000 0.000 0.273 210 R C 0.699 177.023 176.300 0.039 0.000 1.070 210 R CA -0.064 56.069 56.100 0.055 0.000 1.112 210 R CB 0.509 30.910 30.300 0.168 0.000 1.049 210 R HN 0.811 nan 8.270 nan 0.000 0.508 211 E N 1.239 121.477 120.200 0.064 0.000 2.214 211 E HA 0.495 4.845 4.350 0.000 0.000 0.274 211 E C -0.787 175.860 176.600 0.078 0.000 0.977 211 E CA -0.746 55.705 56.400 0.085 0.000 0.827 211 E CB 1.108 30.848 29.700 0.067 0.000 1.130 211 E HN 0.296 nan 8.360 nan 0.000 0.394 212 I N 2.541 123.160 120.570 0.081 0.000 2.404 212 I HA 0.263 4.433 4.170 0.000 0.000 0.293 212 I C -0.841 175.288 176.117 0.019 0.000 0.992 212 I CA -0.856 60.464 61.300 0.034 0.000 1.149 212 I CB 1.947 39.951 38.000 0.007 0.000 1.315 212 I HN 0.412 nan 8.210 nan 0.000 0.446 213 V N 5.139 125.053 119.914 0.000 0.000 2.604 213 V HA 0.834 4.954 4.120 0.000 0.000 0.305 213 V C -0.065 175.998 176.094 -0.052 0.000 1.043 213 V CA -0.639 61.649 62.300 -0.020 0.000 0.888 213 V CB 1.745 33.557 31.823 -0.018 0.000 0.995 213 V HN 0.831 nan 8.190 nan 0.000 0.429 214 A N 4.357 127.128 122.820 -0.082 0.000 2.337 214 A HA 0.936 5.256 4.320 0.000 0.000 0.329 214 A C -0.548 176.868 177.584 -0.280 0.000 1.146 214 A CA -0.523 51.431 52.037 -0.138 0.000 0.800 214 A CB 1.691 20.635 19.000 -0.093 0.000 1.220 214 A HN 1.398 nan 8.150 nan 0.000 0.472 215 V N 0.085 119.801 119.914 -0.330 0.000 3.001 215 V HA 0.750 4.871 4.120 0.000 0.000 0.314 215 V C -0.742 175.059 176.094 -0.487 0.000 1.099 215 V CA -0.888 61.147 62.300 -0.441 0.000 0.989 215 V CB 1.754 33.457 31.823 -0.200 0.000 1.040 215 V HN 0.904 nan 8.190 nan 0.000 0.434 216 H N 1.675 120.727 119.070 -0.030 0.000 2.616 216 H HA 0.671 5.227 4.556 0.000 0.000 0.353 216 H C -2.563 172.744 175.328 -0.036 0.000 1.170 216 H CA -1.959 54.067 56.048 -0.037 0.000 1.212 216 H CB 1.931 31.673 29.762 -0.034 0.000 1.653 216 H HN 0.620 nan 8.280 nan 0.000 0.537 217 P HA 0.065 nan 4.420 nan 0.000 0.276 217 P C 0.510 177.829 177.300 0.031 0.000 1.252 217 P CA -0.337 62.781 63.100 0.029 0.000 0.802 217 P CB 1.646 33.347 31.700 0.002 0.000 1.035 218 Q N 0.458 120.266 119.800 0.013 0.000 2.083 218 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 218 Q C 0.309 176.309 176.000 0.001 0.000 0.969 218 Q CA 1.717 57.525 55.803 0.009 0.000 0.838 218 Q CB 0.153 28.892 28.738 0.003 0.000 0.900 218 Q HN 0.387 nan 8.270 nan 0.000 0.436 219 R N -1.386 119.111 120.500 -0.004 0.000 2.725 219 R HA 0.311 4.651 4.340 0.000 0.000 0.277 219 R C 0.298 176.588 176.300 -0.016 0.000 0.987 219 R CA -0.512 55.582 56.100 -0.009 0.000 0.901 219 R CB 0.969 31.265 30.300 -0.006 0.000 1.207 219 R HN -0.025 nan 8.270 nan 0.000 0.463 220 L N 0.698 121.908 121.223 -0.022 0.000 2.083 220 L HA -0.183 4.157 4.340 0.000 0.000 0.209 220 L C 2.297 179.151 176.870 -0.027 0.000 1.083 220 L CA 1.931 56.750 54.840 -0.034 0.000 0.752 220 L CB -0.624 41.414 42.059 -0.035 0.000 0.899 220 L HN 0.837 nan 8.230 nan 0.000 0.433 221 S N -0.769 114.923 115.700 -0.012 0.000 2.402 221 S HA -0.270 4.201 4.470 0.000 0.000 0.233 221 S C 1.879 176.477 174.600 -0.002 0.000 1.030 221 S CA 1.362 59.561 58.200 -0.002 0.000 1.003 221 S CB -0.577 62.628 63.200 0.009 0.000 0.813 221 S HN 0.541 nan 8.310 nan 0.000 0.477 222 E N 0.543 120.739 120.200 -0.006 0.000 2.160 222 E HA -0.112 4.238 4.350 0.000 0.000 0.195 222 E C 1.667 178.256 176.600 -0.019 0.000 0.991 222 E CA 1.637 58.033 56.400 -0.006 0.000 0.810 222 E CB -0.145 29.550 29.700 -0.009 0.000 0.742 222 E HN 0.743 nan 8.360 nan 0.000 0.466 223 V N -2.007 117.886 119.914 -0.036 0.000 3.319 223 V HA 0.232 4.352 4.120 0.000 0.000 0.317 223 V C 0.123 176.191 176.094 -0.045 0.000 1.411 223 V CA -0.326 61.939 62.300 -0.058 0.000 1.112 223 V CB 0.173 31.938 31.823 -0.096 0.000 1.031 223 V HN -0.051 nan 8.190 nan 0.000 0.448 224 E N 1.782 121.971 120.200 -0.019 0.000 2.360 224 E HA 0.502 4.853 4.350 0.000 0.000 0.269 224 E C 0.488 177.113 176.600 0.042 0.000 1.022 224 E CA 0.320 56.724 56.400 0.007 0.000 0.887 224 E CB 1.549 31.255 29.700 0.010 0.000 0.990 224 E HN 0.634 nan 8.360 nan 0.000 0.426 225 G N 1.274 110.122 108.800 0.079 0.000 2.437 225 G HA2 0.435 4.395 3.960 0.000 0.000 0.319 225 G HA3 0.435 4.395 3.960 0.000 0.000 0.319 225 G C -0.733 174.208 174.900 0.069 0.000 1.158 225 G CA -0.490 44.672 45.100 0.104 0.000 0.899 225 G HN 0.327 nan 8.290 nan 0.000 0.502 226 V N 1.924 121.868 119.914 0.051 0.000 2.357 226 V HA 0.282 4.402 4.120 0.000 0.000 0.284 226 V C -0.090 176.008 176.094 0.006 0.000 1.018 226 V CA -0.772 61.541 62.300 0.022 0.000 0.841 226 V CB 1.501 33.328 31.823 0.006 0.000 0.991 226 V HN 0.761 nan 8.190 nan 0.000 0.437 227 N N 3.204 121.903 118.700 -0.001 0.000 2.257 227 N HA 0.106 4.846 4.740 0.000 0.000 0.200 227 N C 0.146 175.633 175.510 -0.037 0.000 1.163 227 N CA 0.162 53.200 53.050 -0.020 0.000 0.891 227 N CB 0.720 39.200 38.487 -0.011 0.000 1.067 227 N HN 0.879 nan 8.380 nan 0.000 0.497 228 N N -1.442 117.243 118.700 -0.026 0.000 2.774 228 N HA 0.312 5.052 4.740 0.000 0.000 0.264 228 N C 0.241 175.739 175.510 -0.019 0.000 1.415 228 N CA -0.636 52.404 53.050 -0.018 0.000 0.815 228 N CB 1.266 39.764 38.487 0.017 0.000 1.514 228 N HN -0.375 nan 8.380 nan 0.000 0.523 229 R N -0.903 119.596 120.500 -0.002 0.000 2.115 229 R HA 0.059 4.399 4.340 0.000 0.000 0.230 229 R C 1.581 177.889 176.300 0.015 0.000 1.111 229 R CA 0.902 57.005 56.100 0.005 0.000 0.976 229 R CB -0.568 29.750 30.300 0.029 0.000 0.870 229 R HN 0.585 nan 8.270 nan 0.000 0.445 230 L N 0.989 122.224 121.223 0.019 0.000 2.046 230 L HA -0.184 4.156 4.340 0.000 0.000 0.208 230 L C 1.718 178.598 176.870 0.016 0.000 1.077 230 L CA 1.798 56.650 54.840 0.019 0.000 0.747 230 L CB -0.310 41.761 42.059 0.021 0.000 0.896 230 L HN 0.162 nan 8.230 nan 0.000 0.432 231 Q N -1.044 118.765 119.800 0.014 0.000 2.079 231 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 231 Q C 2.178 178.183 176.000 0.008 0.000 0.974 231 Q CA 1.544 57.356 55.803 0.014 0.000 0.840 231 Q CB -0.410 28.338 28.738 0.017 0.000 0.898 231 Q HN 0.468 nan 8.270 nan 0.000 0.430 232 L N 0.486 121.710 121.223 0.002 0.000 2.012 232 L HA -0.208 4.132 4.340 0.000 0.000 0.210 232 L C 2.258 179.129 176.870 0.002 0.000 1.073 232 L CA 1.881 56.719 54.840 -0.003 0.000 0.748 232 L CB -0.993 41.065 42.059 -0.001 0.000 0.891 232 L HN 0.055 nan 8.230 nan 0.000 0.431 233 S N -0.746 114.961 115.700 0.011 0.000 2.365 233 S HA -0.252 4.218 4.470 0.000 0.000 0.225 233 S C 2.096 176.707 174.600 0.018 0.000 1.039 233 S CA 1.754 59.963 58.200 0.016 0.000 1.033 233 S CB -0.202 63.010 63.200 0.019 0.000 0.887 233 S HN 0.503 nan 8.310 nan 0.000 0.447 234 R N 0.314 120.824 120.500 0.018 0.000 2.081 234 R HA 0.007 4.347 4.340 0.000 0.000 0.235 234 R C 2.329 178.644 176.300 0.024 0.000 1.131 234 R CA 1.385 57.498 56.100 0.021 0.000 0.960 234 R CB -0.426 29.886 30.300 0.020 0.000 0.856 234 R HN 0.396 nan 8.270 nan 0.000 0.436 235 L N 0.246 121.478 121.223 0.015 0.000 2.141 235 L HA -0.152 4.188 4.340 0.000 0.000 0.209 235 L C 2.456 179.343 176.870 0.028 0.000 1.094 235 L CA 1.079 55.928 54.840 0.014 0.000 0.763 235 L CB -0.398 41.652 42.059 -0.015 0.000 0.908 235 L HN 0.182 nan 8.230 nan 0.000 0.437 236 E N 0.545 120.751 120.200 0.011 0.000 2.085 236 E HA -0.226 4.124 4.350 0.000 0.000 0.194 236 E C 2.335 178.988 176.600 0.088 0.000 0.994 236 E CA 1.350 57.763 56.400 0.022 0.000 0.801 236 E CB 0.073 29.777 29.700 0.007 0.000 0.743 236 E HN 0.127 nan 8.360 nan 0.000 0.453 237 R N -0.039 120.501 120.500 0.066 0.000 2.075 237 R HA -0.026 4.315 4.340 0.000 0.000 0.232 237 R C 2.447 178.795 176.300 0.080 0.000 1.126 237 R CA 1.141 57.282 56.100 0.069 0.000 0.963 237 R CB -1.008 29.320 30.300 0.046 0.000 0.858 237 R HN 0.221 nan 8.270 nan 0.000 0.435 238 V N 0.503 120.462 119.914 0.075 0.000 2.255 238 V HA -0.291 3.829 4.120 0.000 0.000 0.247 238 V C 2.133 178.283 176.094 0.093 0.000 1.051 238 V CA 1.894 64.234 62.300 0.067 0.000 1.018 238 V CB -0.755 31.100 31.823 0.055 0.000 0.641 238 V HN 0.226 nan 8.190 nan 0.000 0.445 239 Y N 0.836 121.133 120.300 -0.005 0.000 2.128 239 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 239 Y C 2.798 178.717 175.900 0.031 0.000 1.154 239 Y CA 2.039 60.140 58.100 0.001 0.000 1.149 239 Y CB -0.184 38.262 38.460 -0.024 0.000 0.976 239 Y HN 0.212 nan 8.280 nan 0.000 0.505 240 Q N -0.269 119.678 119.800 0.245 0.000 2.124 240 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 240 Q C 2.460 178.513 176.000 0.088 0.000 0.977 240 Q CA 1.682 57.585 55.803 0.167 0.000 0.850 240 Q CB -0.601 28.228 28.738 0.152 0.000 0.901 240 Q HN 0.453 nan 8.270 nan 0.000 0.429 241 S N 1.083 116.819 115.700 0.060 0.000 2.368 241 S HA -0.128 4.342 4.470 0.000 0.000 0.224 241 S C 1.829 176.423 174.600 -0.010 0.000 1.029 241 S CA 1.086 59.306 58.200 0.034 0.000 0.988 241 S CB -0.052 63.165 63.200 0.028 0.000 0.838 241 S HN 0.426 nan 8.310 nan 0.000 0.462 242 E N 0.840 121.009 120.200 -0.052 0.000 2.047 242 E HA -0.124 4.226 4.350 0.000 0.000 0.191 242 E C 2.404 178.933 176.600 -0.118 0.000 0.987 242 E CA 0.817 57.163 56.400 -0.090 0.000 0.799 242 E CB -0.105 29.521 29.700 -0.122 0.000 0.752 242 E HN 0.370 nan 8.360 nan 0.000 0.449 243 Q N 0.414 120.104 119.800 -0.184 0.000 2.061 243 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 243 Q C 2.278 178.264 176.000 -0.023 0.000 0.984 243 Q CA 1.498 57.223 55.803 -0.131 0.000 0.846 243 Q CB -0.522 28.128 28.738 -0.146 0.000 0.902 243 Q HN 0.265 nan 8.270 nan 0.000 0.421 244 A N 1.098 123.939 122.820 0.034 0.000 1.908 244 A HA -0.248 4.072 4.320 0.000 0.000 0.218 244 A C 2.075 179.607 177.584 -0.086 0.000 1.181 244 A CA 1.807 53.837 52.037 -0.012 0.000 0.627 244 A CB -0.579 18.462 19.000 0.068 0.000 0.818 244 A HN 0.454 nan 8.150 nan 0.000 0.445 245 E N -0.247 119.920 120.200 -0.055 0.000 2.051 245 E HA -0.205 4.145 4.350 0.000 0.000 0.192 245 E C 2.022 178.583 176.600 -0.065 0.000 0.991 245 E CA 1.498 57.862 56.400 -0.059 0.000 0.799 245 E CB -0.080 29.594 29.700 -0.042 0.000 0.748 245 E HN 0.628 nan 8.360 nan 0.000 0.449 246 K N 0.178 120.542 120.400 -0.061 0.000 2.063 246 K HA -0.158 4.162 4.320 0.000 0.000 0.208 246 K C 2.238 178.803 176.600 -0.059 0.000 1.048 246 K CA 1.232 57.489 56.287 -0.049 0.000 0.928 246 K CB -0.168 32.306 32.500 -0.043 0.000 0.713 246 K HN 0.173 nan 8.250 nan 0.000 0.442 247 L N 0.842 122.008 121.223 -0.096 0.000 2.042 247 L HA -0.225 4.115 4.340 0.000 0.000 0.210 247 L C 2.356 179.116 176.870 -0.184 0.000 1.076 247 L CA 1.153 55.894 54.840 -0.165 0.000 0.749 247 L CB -0.409 41.493 42.059 -0.261 0.000 0.893 247 L HN 0.195 nan 8.230 nan 0.000 0.432 248 L N -0.710 120.414 121.223 -0.164 0.000 2.017 248 L HA -0.245 4.095 4.340 0.000 0.000 0.208 248 L C 2.465 179.282 176.870 -0.087 0.000 1.073 248 L CA 1.239 55.997 54.840 -0.137 0.000 0.745 248 L CB -0.396 41.595 42.059 -0.115 0.000 0.894 248 L HN 0.251 nan 8.230 nan 0.000 0.432 249 L N -0.542 120.643 121.223 -0.064 0.000 2.191 249 L HA -0.151 4.189 4.340 0.000 0.000 0.212 249 L C 2.514 179.373 176.870 -0.019 0.000 1.103 249 L CA 0.859 55.677 54.840 -0.037 0.000 0.769 249 L CB -0.597 41.445 42.059 -0.029 0.000 0.908 249 L HN 0.240 nan 8.230 nan 0.000 0.438 250 A N -0.545 122.267 122.820 -0.014 0.000 2.235 250 A HA 0.276 4.596 4.320 0.000 0.000 0.208 250 A C 1.679 179.298 177.584 0.058 0.000 1.172 250 A CA 0.826 52.890 52.037 0.045 0.000 0.786 250 A CB -0.350 18.722 19.000 0.120 0.000 0.804 250 A HN 0.529 nan 8.150 nan 0.000 0.479 251 G N -2.055 106.732 108.800 -0.020 0.000 2.163 251 G HA2 -0.147 3.813 3.960 0.000 0.000 0.213 251 G HA3 -0.147 3.813 3.960 0.000 0.000 0.213 251 G C 0.006 174.851 174.900 -0.092 0.000 0.991 251 G CA -0.033 45.054 45.100 -0.021 0.000 0.653 251 G HN 0.726 nan 8.290 nan 0.000 0.518 252 V N 1.432 121.221 119.914 -0.208 0.000 2.407 252 V HA 0.685 4.805 4.120 0.000 0.000 0.278 252 V C 0.557 176.516 176.094 -0.225 0.000 1.037 252 V CA -0.489 61.638 62.300 -0.289 0.000 0.900 252 V CB 1.552 33.079 31.823 -0.493 0.000 0.983 252 V HN 0.373 nan 8.190 nan 0.000 0.459 253 M N 7.033 126.527 119.600 -0.176 0.000 2.105 253 M HA 0.442 4.922 4.480 0.000 0.000 0.350 253 M C -0.937 175.255 176.300 -0.181 0.000 1.308 253 M CA 0.131 55.342 55.300 -0.148 0.000 1.108 253 M CB 0.172 32.715 32.600 -0.096 0.000 1.622 253 M HN 0.461 nan 8.290 nan 0.000 0.468 254 L N 5.896 126.999 121.223 -0.200 0.000 2.287 254 L HA 0.472 4.812 4.340 0.000 0.000 0.287 254 L C 1.094 177.899 176.870 -0.109 0.000 1.022 254 L CA -0.972 53.742 54.840 -0.211 0.000 0.814 254 L CB 1.185 43.059 42.059 -0.309 0.000 1.217 254 L HN 0.646 nan 8.230 nan 0.000 0.420 255 R N 0.929 121.388 120.500 -0.069 0.000 2.193 255 R HA -0.039 4.301 4.340 0.000 0.000 0.229 255 R C -0.065 176.222 176.300 -0.021 0.000 1.110 255 R CA 0.693 56.770 56.100 -0.039 0.000 0.988 255 R CB -0.442 29.842 30.300 -0.027 0.000 0.871 255 R HN 0.592 nan 8.270 nan 0.000 0.458 256 D N -1.183 119.212 120.400 -0.007 0.000 2.319 256 D HA 0.191 4.831 4.640 0.000 0.000 0.237 256 D C -2.267 174.056 176.300 0.039 0.000 1.353 256 D CA -1.990 52.018 54.000 0.014 0.000 0.992 256 D CB 1.607 42.424 40.800 0.029 0.000 1.368 256 D HN -0.224 nan 8.370 nan 0.000 0.564 257 P HA -0.034 nan 4.420 nan 0.000 0.221 257 P C 0.956 178.313 177.300 0.096 0.000 1.145 257 P CA 0.827 63.949 63.100 0.037 0.000 0.795 257 P CB 0.342 32.038 31.700 -0.007 0.000 0.775 258 A N -0.828 122.034 122.820 0.070 0.000 2.169 258 A HA 0.034 4.354 4.320 0.000 0.000 0.212 258 A C 1.478 179.112 177.584 0.083 0.000 1.153 258 A CA 0.521 52.599 52.037 0.070 0.000 0.756 258 A CB -0.448 18.579 19.000 0.045 0.000 0.813 258 A HN 0.075 nan 8.150 nan 0.000 0.471 259 R N -1.072 119.491 120.500 0.104 0.000 3.026 259 R HA 0.400 4.740 4.340 0.000 0.000 0.317 259 R C -1.597 174.801 176.300 0.164 0.000 1.278 259 R CA -0.108 56.052 56.100 0.099 0.000 1.407 259 R CB 0.249 30.592 30.300 0.071 0.000 1.368 259 R HN 0.344 nan 8.270 nan 0.000 0.612 260 F N 0.152 120.106 119.950 0.006 0.000 2.588 260 F HA 0.368 4.895 4.527 0.000 0.000 0.314 260 F C -1.710 174.102 175.800 0.021 0.000 1.134 260 F CA -0.861 57.141 58.000 0.003 0.000 0.961 260 F CB 1.978 40.972 39.000 -0.011 0.000 1.239 260 F HN 0.034 nan 8.300 nan 0.000 0.448 261 D N 5.459 125.330 120.400 -0.882 0.000 2.757 261 D HA 0.500 5.140 4.640 0.000 0.000 0.249 261 D C -1.737 174.111 176.300 -0.753 0.000 1.168 261 D CA -0.292 53.367 54.000 -0.568 0.000 0.870 261 D CB 2.419 43.066 40.800 -0.255 0.000 1.411 261 D HN 0.482 nan 8.370 nan 0.000 0.525 262 L N 2.302 123.294 121.223 -0.385 0.000 2.325 262 L HA 0.544 4.884 4.340 0.000 0.000 0.281 262 L C -0.985 175.903 176.870 0.030 0.000 1.004 262 L CA -0.437 54.307 54.840 -0.159 0.000 0.823 262 L CB 1.069 43.187 42.059 0.098 0.000 1.236 262 L HN 0.381 nan 8.230 nan 0.000 0.415 263 R N 4.753 125.254 120.500 0.002 0.000 2.748 263 R HA 0.723 5.063 4.340 0.000 0.000 0.283 263 R C 0.006 176.326 176.300 0.033 0.000 1.507 263 R CA -0.054 56.063 56.100 0.028 0.000 1.666 263 R CB 0.940 31.232 30.300 -0.013 0.000 1.237 263 R HN 0.972 nan 8.270 nan 0.000 0.633 264 G N -0.146 108.698 108.800 0.073 0.000 2.470 264 G HA2 -0.066 3.894 3.960 0.000 0.000 0.145 264 G HA3 -0.066 3.894 3.960 0.000 0.000 0.145 264 G C -1.118 173.832 174.900 0.082 0.000 1.223 264 G CA -0.646 44.488 45.100 0.057 0.000 1.058 264 G HN 0.114 nan 8.290 nan 0.000 0.469 265 T N 0.699 115.292 114.554 0.064 0.000 2.841 265 T HA 0.624 4.974 4.350 0.000 0.000 0.283 265 T C -1.320 173.429 174.700 0.082 0.000 1.000 265 T CA -0.214 61.930 62.100 0.073 0.000 0.977 265 T CB 1.803 70.701 68.868 0.049 0.000 0.979 265 T HN 0.913 nan 8.240 nan 0.000 0.446 266 L N 3.190 124.478 121.223 0.108 0.000 2.343 266 L HA 0.606 4.946 4.340 0.000 0.000 0.278 266 L C -0.333 176.625 176.870 0.147 0.000 0.996 266 L CA 0.015 54.932 54.840 0.129 0.000 0.831 266 L CB 1.475 43.636 42.059 0.170 0.000 1.232 266 L HN 0.587 nan 8.230 nan 0.000 0.413 267 T N 4.098 118.712 114.554 0.101 0.000 2.867 267 T HA 0.719 5.069 4.350 0.000 0.000 0.282 267 T C -1.089 173.663 174.700 0.087 0.000 1.000 267 T CA -0.163 61.962 62.100 0.042 0.000 1.042 267 T CB 0.692 69.554 68.868 -0.010 0.000 0.973 267 T HN 0.845 nan 8.240 nan 0.000 0.465 268 H N -0.836 118.210 119.070 -0.038 0.000 3.042 268 H HA 0.711 5.267 4.556 0.000 0.000 0.346 268 H C 0.054 175.330 175.328 -0.086 0.000 1.294 268 H CA -1.172 54.841 56.048 -0.058 0.000 1.141 268 H CB 0.586 30.326 29.762 -0.037 0.000 1.872 268 H HN 0.735 nan 8.280 nan 0.000 0.541 269 G N 0.405 109.197 108.800 -0.015 0.000 2.641 269 G HA2 0.467 4.427 3.960 0.000 0.000 0.239 269 G HA3 0.467 4.427 3.960 0.000 0.000 0.239 269 G C -0.569 174.478 174.900 0.245 0.000 1.402 269 G CA -1.368 43.660 45.100 -0.121 0.000 1.046 269 G HN 0.654 nan 8.290 nan 0.000 0.565 270 R N -0.461 120.321 120.500 0.470 0.000 2.532 270 R HA 0.330 4.670 4.340 0.000 0.000 0.272 270 R C -0.600 175.802 176.300 0.170 0.000 1.032 270 R CA -0.488 55.778 56.100 0.278 0.000 1.089 270 R CB 0.751 31.159 30.300 0.181 0.000 1.098 270 R HN 0.475 nan 8.270 nan 0.000 0.526 271 D N -0.200 120.249 120.400 0.082 0.000 2.811 271 D HA -0.137 4.503 4.640 0.000 0.000 0.231 271 D C -0.545 175.768 176.300 0.021 0.000 1.157 271 D CA 0.752 54.773 54.000 0.034 0.000 0.716 271 D CB -1.068 39.748 40.800 0.026 0.000 1.077 271 D HN 0.131 nan 8.370 nan 0.000 0.428 272 V N 0.654 120.574 119.914 0.011 0.000 2.614 272 V HA 0.085 4.205 4.120 0.000 0.000 0.291 272 V C 0.867 176.925 176.094 -0.061 0.000 1.049 272 V CA 0.323 62.611 62.300 -0.020 0.000 1.038 272 V CB 1.360 33.158 31.823 -0.042 0.000 0.980 272 V HN 0.023 nan 8.190 nan 0.000 0.481 273 E N 5.501 125.670 120.200 -0.052 0.000 2.199 273 E HA 0.630 4.980 4.350 0.000 0.000 0.265 273 E C -1.170 175.392 176.600 -0.064 0.000 0.882 273 E CA -0.514 55.847 56.400 -0.065 0.000 0.759 273 E CB 2.450 32.121 29.700 -0.048 0.000 1.148 273 E HN 0.510 nan 8.360 nan 0.000 0.412 274 I N 2.382 122.903 120.570 -0.083 0.000 2.439 274 I HA 0.221 4.391 4.170 0.000 0.000 0.285 274 I C -0.081 176.013 176.117 -0.038 0.000 1.021 274 I CA -0.810 60.459 61.300 -0.051 0.000 1.091 274 I CB 1.526 39.489 38.000 -0.062 0.000 1.242 274 I HN 0.510 nan 8.210 nan 0.000 0.439 275 D N 3.478 123.862 120.400 -0.027 0.000 2.398 275 D HA 0.160 4.800 4.640 0.000 0.000 0.264 275 D C 0.233 176.538 176.300 0.007 0.000 1.263 275 D CA 0.102 54.085 54.000 -0.028 0.000 1.037 275 D CB 1.092 41.858 40.800 -0.058 0.000 1.101 275 D HN 0.567 nan 8.370 nan 0.000 0.551 276 T N -0.506 114.048 114.554 -0.001 0.000 2.903 276 T HA 0.060 4.410 4.350 0.000 0.000 0.314 276 T C 0.473 175.188 174.700 0.025 0.000 1.078 276 T CA -0.454 61.663 62.100 0.028 0.000 1.114 276 T CB 0.172 69.053 68.868 0.022 0.000 0.987 276 T HN 0.445 nan 8.240 nan 0.000 0.548 277 N N -0.459 118.274 118.700 0.054 0.000 2.727 277 N HA -0.134 4.606 4.740 0.000 0.000 0.249 277 N C -0.590 174.925 175.510 0.009 0.000 1.048 277 N CA 0.471 53.542 53.050 0.035 0.000 0.714 277 N CB -1.721 36.794 38.487 0.046 0.000 0.959 277 N HN 0.594 nan 8.380 nan 0.000 0.544 278 V N 0.909 120.843 119.914 0.034 0.000 2.617 278 V HA 0.522 4.642 4.120 0.000 0.000 0.298 278 V C 0.866 176.890 176.094 -0.116 0.000 1.048 278 V CA -0.502 61.802 62.300 0.006 0.000 0.964 278 V CB 2.133 34.022 31.823 0.111 0.000 1.004 278 V HN 0.117 nan 8.190 nan 0.000 0.466 279 I N 5.018 125.515 120.570 -0.120 0.000 2.447 279 I HA 0.429 4.599 4.170 0.000 0.000 0.287 279 I C -0.995 175.036 176.117 -0.144 0.000 1.023 279 I CA -0.481 60.701 61.300 -0.197 0.000 1.083 279 I CB 1.868 39.801 38.000 -0.111 0.000 1.245 279 I HN 0.299 nan 8.210 nan 0.000 0.434 280 I N 5.929 126.379 120.570 -0.200 0.000 2.339 280 I HA 0.409 4.579 4.170 0.000 0.000 0.290 280 I C 0.024 176.108 176.117 -0.055 0.000 0.994 280 I CA -0.372 60.884 61.300 -0.074 0.000 1.191 280 I CB 1.194 39.192 38.000 -0.003 0.000 1.343 280 I HN 0.619 nan 8.210 nan 0.000 0.458 281 E N 3.239 123.425 120.200 -0.024 0.000 2.277 281 E HA 0.642 4.992 4.350 0.000 0.000 0.266 281 E C 0.432 177.032 176.600 -0.000 0.000 0.901 281 E CA -0.616 55.775 56.400 -0.015 0.000 0.782 281 E CB 2.430 32.118 29.700 -0.019 0.000 1.228 281 E HN 0.773 nan 8.360 nan 0.000 0.424 282 G N 2.852 111.653 108.800 0.002 0.000 2.547 282 G HA2 -0.277 3.683 3.960 0.000 0.000 0.271 282 G HA3 -0.277 3.683 3.960 0.000 0.000 0.271 282 G C -0.462 174.446 174.900 0.014 0.000 1.209 282 G CA -0.369 44.733 45.100 0.004 0.000 0.959 282 G HN 0.556 nan 8.290 nan 0.000 0.563 283 N N 0.408 119.115 118.700 0.011 0.000 2.444 283 N HA 0.545 5.285 4.740 0.000 0.000 0.262 283 N C -0.585 174.936 175.510 0.018 0.000 0.974 283 N CA -0.175 52.885 53.050 0.017 0.000 0.933 283 N CB 1.876 40.369 38.487 0.009 0.000 1.137 283 N HN 0.542 nan 8.380 nan 0.000 0.498 284 V N 1.544 121.475 119.914 0.030 0.000 2.604 284 V HA 0.484 4.604 4.120 0.000 0.000 0.305 284 V C 0.095 176.209 176.094 0.033 0.000 1.043 284 V CA -0.508 61.810 62.300 0.030 0.000 0.888 284 V CB 2.207 34.055 31.823 0.041 0.000 0.995 284 V HN 0.536 nan 8.190 nan 0.000 0.429 285 T N 6.083 120.648 114.554 0.019 0.000 2.807 285 T HA 0.695 5.045 4.350 0.000 0.000 0.279 285 T C -0.685 174.019 174.700 0.008 0.000 0.993 285 T CA -0.319 61.787 62.100 0.009 0.000 0.970 285 T CB 0.875 69.737 68.868 -0.011 0.000 0.950 285 T HN 0.370 nan 8.240 nan 0.000 0.441 286 L N 2.526 123.758 121.223 0.015 0.000 2.362 286 L HA 0.655 4.995 4.340 0.000 0.000 0.275 286 L C 1.053 177.902 176.870 -0.036 0.000 0.998 286 L CA -1.077 53.767 54.840 0.007 0.000 0.820 286 L CB 1.788 43.870 42.059 0.039 0.000 1.270 286 L HN 0.750 nan 8.230 nan 0.000 0.415 287 G N 0.385 109.148 108.800 -0.062 0.000 2.525 287 G HA2 0.205 4.165 3.960 0.000 0.000 0.276 287 G HA3 0.205 4.165 3.960 0.000 0.000 0.276 287 G C -0.364 174.457 174.900 -0.131 0.000 1.388 287 G CA -0.360 44.652 45.100 -0.146 0.000 1.050 287 G HN 0.644 nan 8.290 nan 0.000 0.520 288 H N -1.120 117.960 119.070 0.017 0.000 2.690 288 H HA 0.310 4.866 4.556 0.000 0.000 0.365 288 H C 0.710 176.044 175.328 0.010 0.000 1.142 288 H CA 0.226 56.285 56.048 0.018 0.000 1.417 288 H CB 0.511 30.279 29.762 0.009 0.000 1.446 288 H HN 0.572 nan 8.280 nan 0.000 0.599 289 R N -0.626 119.959 120.500 0.143 0.000 3.741 289 R HA -0.174 4.167 4.340 0.000 0.000 0.292 289 R C -0.797 175.525 176.300 0.037 0.000 1.176 289 R CA 0.182 56.322 56.100 0.068 0.000 0.794 289 R CB -2.116 28.218 30.300 0.057 0.000 1.213 289 R HN 0.207 nan 8.270 nan 0.000 0.494 290 V N 1.401 121.333 119.914 0.030 0.000 2.637 290 V HA 0.055 4.175 4.120 0.000 0.000 0.296 290 V C 0.847 176.939 176.094 -0.004 0.000 1.046 290 V CA 0.488 62.794 62.300 0.010 0.000 1.066 290 V CB 1.243 33.070 31.823 0.007 0.000 0.968 290 V HN 0.124 nan 8.190 nan 0.000 0.483 291 K N 5.913 126.306 120.400 -0.012 0.000 2.323 291 K HA 0.638 4.958 4.320 0.000 0.000 0.259 291 K C -1.074 175.507 176.600 -0.032 0.000 0.947 291 K CA -0.395 55.878 56.287 -0.024 0.000 0.819 291 K CB 1.971 34.456 32.500 -0.025 0.000 1.109 291 K HN 0.498 nan 8.250 nan 0.000 0.429 292 I N 2.423 122.971 120.570 -0.036 0.000 2.382 292 I HA 0.243 4.413 4.170 0.000 0.000 0.286 292 I C 0.711 176.788 176.117 -0.068 0.000 1.002 292 I CA -0.692 60.582 61.300 -0.043 0.000 1.135 292 I CB 1.728 39.718 38.000 -0.017 0.000 1.288 292 I HN 0.696 nan 8.210 nan 0.000 0.448 293 G N 3.376 112.114 108.800 -0.104 0.000 2.634 293 G HA2 0.177 4.137 3.960 0.000 0.000 0.255 293 G HA3 0.177 4.137 3.960 0.000 0.000 0.255 293 G C 0.075 174.851 174.900 -0.207 0.000 1.205 293 G CA -0.218 44.792 45.100 -0.149 0.000 0.884 293 G HN 0.493 nan 8.290 nan 0.000 0.549 294 T N -1.085 113.312 114.554 -0.262 0.000 2.946 294 T HA 0.372 4.722 4.350 0.000 0.000 0.311 294 T C 1.681 176.050 174.700 -0.552 0.000 1.063 294 T CA 1.775 63.687 62.100 -0.315 0.000 1.139 294 T CB -0.091 68.621 68.868 -0.260 0.000 0.994 294 T HN 2.055 nan 8.240 nan 0.000 0.547 295 G N 2.885 111.490 108.800 -0.325 0.000 2.168 295 G HA2 -0.260 3.700 3.960 0.000 0.000 0.263 295 G HA3 -0.260 3.700 3.960 0.000 0.000 0.263 295 G C 0.594 175.413 174.900 -0.134 0.000 0.977 295 G CA 0.135 45.101 45.100 -0.224 0.000 0.659 295 G HN 0.987 nan 8.290 nan 0.000 0.533 296 C N -0.137 119.074 119.300 -0.149 0.000 2.652 296 C HA 0.551 5.011 4.460 0.000 0.000 0.412 296 C C 1.026 176.000 174.990 -0.027 0.000 1.294 296 C CA -0.365 58.608 59.018 -0.077 0.000 2.127 296 C CB 1.113 28.805 27.740 -0.080 0.000 2.691 296 C HN 0.413 nan 8.230 nan 0.000 0.615 297 V N 4.334 124.244 119.914 -0.006 0.000 2.444 297 V HA 0.497 4.617 4.120 0.000 0.000 0.294 297 V C -0.236 175.856 176.094 -0.004 0.000 1.022 297 V CA -0.100 62.197 62.300 -0.005 0.000 0.850 297 V CB 1.162 32.992 31.823 0.012 0.000 0.992 297 V HN 0.676 nan 8.190 nan 0.000 0.426 298 I N 4.980 125.545 120.570 -0.008 0.000 2.447 298 I HA 0.552 4.722 4.170 0.000 0.000 0.287 298 I C -0.434 175.682 176.117 -0.002 0.000 1.023 298 I CA -0.521 60.778 61.300 -0.002 0.000 1.083 298 I CB 1.935 39.939 38.000 0.006 0.000 1.245 298 I HN 0.524 nan 8.210 nan 0.000 0.434 299 K N 5.840 126.240 120.400 -0.001 0.000 2.427 299 K HA 0.382 4.702 4.320 0.000 0.000 0.252 299 K C -0.385 176.214 176.600 -0.000 0.000 0.931 299 K CA -0.559 55.727 56.287 -0.001 0.000 0.793 299 K CB 1.208 33.706 32.500 -0.004 0.000 1.211 299 K HN 0.559 nan 8.250 nan 0.000 0.426 300 N N 1.847 120.548 118.700 0.001 0.000 2.689 300 N HA -0.159 4.581 4.740 0.000 0.000 0.263 300 N C -1.468 174.041 175.510 -0.002 0.000 0.987 300 N CA 1.130 54.180 53.050 -0.000 0.000 0.782 300 N CB -0.759 37.726 38.487 -0.004 0.000 0.903 300 N HN 0.515 nan 8.380 nan 0.000 0.547 301 S N -0.996 114.704 115.700 0.001 0.000 2.627 301 S HA 0.687 5.157 4.470 0.000 0.000 0.283 301 S C -0.183 174.416 174.600 -0.001 0.000 1.127 301 S CA -0.698 57.500 58.200 -0.002 0.000 0.863 301 S CB 3.041 66.239 63.200 -0.003 0.000 1.121 301 S HN -0.002 nan 8.310 nan 0.000 0.479 302 V N 2.353 122.263 119.914 -0.006 0.000 2.448 302 V HA 0.554 4.674 4.120 0.000 0.000 0.295 302 V C -0.911 175.177 176.094 -0.009 0.000 1.025 302 V CA -0.430 61.865 62.300 -0.008 0.000 0.859 302 V CB 1.199 33.016 31.823 -0.011 0.000 0.988 302 V HN 0.698 nan 8.190 nan 0.000 0.431 303 I N 4.113 124.677 120.570 -0.009 0.000 2.439 303 I HA 0.504 4.674 4.170 0.000 0.000 0.285 303 I C 0.886 176.994 176.117 -0.014 0.000 1.021 303 I CA -0.379 60.915 61.300 -0.009 0.000 1.091 303 I CB 1.831 39.829 38.000 -0.005 0.000 1.242 303 I HN 0.706 nan 8.210 nan 0.000 0.439 304 G N 4.092 112.885 108.800 -0.012 0.000 2.651 304 G HA2 0.147 4.107 3.960 0.000 0.000 0.260 304 G HA3 0.147 4.107 3.960 0.000 0.000 0.260 304 G C -0.252 174.646 174.900 -0.003 0.000 1.216 304 G CA -0.417 44.677 45.100 -0.011 0.000 0.913 304 G HN 0.556 nan 8.290 nan 0.000 0.535 305 D N 0.361 120.765 120.400 0.007 0.000 2.506 305 D HA 0.069 4.709 4.640 0.000 0.000 0.234 305 D C 0.681 177.002 176.300 0.034 0.000 1.143 305 D CA 0.645 54.668 54.000 0.038 0.000 0.871 305 D CB 0.489 41.336 40.800 0.078 0.000 1.190 305 D HN 0.491 nan 8.370 nan 0.000 0.459 306 D N -0.764 119.660 120.400 0.041 0.000 3.077 306 D HA -0.204 4.436 4.640 0.000 0.000 0.217 306 D C -0.129 176.179 176.300 0.014 0.000 1.162 306 D CA 0.552 54.568 54.000 0.026 0.000 0.943 306 D CB -1.481 39.334 40.800 0.024 0.000 1.122 306 D HN 0.348 nan 8.370 nan 0.000 0.413 307 C N 1.212 120.518 119.300 0.010 0.000 2.657 307 C HA 0.241 4.701 4.460 0.000 0.000 0.404 307 C C 0.998 175.987 174.990 -0.002 0.000 1.291 307 C CA -0.150 58.870 59.018 0.004 0.000 2.218 307 C CB 0.439 28.178 27.740 -0.001 0.000 2.687 307 C HN 0.092 nan 8.230 nan 0.000 0.634 308 E N 2.176 122.373 120.200 -0.004 0.000 2.216 308 E HA 0.385 4.735 4.350 0.000 0.000 0.260 308 E C -1.075 175.512 176.600 -0.023 0.000 0.880 308 E CA -0.418 55.973 56.400 -0.014 0.000 0.765 308 E CB 1.188 30.881 29.700 -0.012 0.000 1.174 308 E HN 0.402 nan 8.360 nan 0.000 0.417 309 I N 2.635 123.182 120.570 -0.038 0.000 2.307 309 I HA 0.198 4.368 4.170 0.000 0.000 0.289 309 I C 0.555 176.620 176.117 -0.086 0.000 1.021 309 I CA -0.372 60.895 61.300 -0.056 0.000 1.224 309 I CB 0.649 38.617 38.000 -0.052 0.000 1.376 309 I HN 0.347 nan 8.210 nan 0.000 0.470 310 S N 8.021 123.661 115.700 -0.100 0.000 2.608 310 S HA 0.285 4.755 4.470 0.000 0.000 0.261 310 S C -2.165 172.302 174.600 -0.221 0.000 1.314 310 S CA -0.693 57.422 58.200 -0.142 0.000 0.992 310 S CB 0.244 63.366 63.200 -0.130 0.000 0.935 310 S HN 0.416 nan 8.310 nan 0.000 0.564 311 P HA -0.027 nan 4.420 nan 0.000 0.266 311 P C -0.749 176.270 177.300 -0.469 0.000 1.180 311 P CA 0.580 63.395 63.100 -0.474 0.000 0.765 311 P CB -0.191 31.241 31.700 -0.447 0.000 0.806 312 Y N -1.243 118.934 120.300 -0.205 0.000 3.027 312 Y HA -0.228 4.322 4.550 0.000 0.000 0.195 312 Y C 0.273 176.109 175.900 -0.107 0.000 1.381 312 Y CA 0.241 58.258 58.100 -0.138 0.000 1.015 312 Y CB -2.544 35.835 38.460 -0.135 0.000 1.329 312 Y HN 0.231 nan 8.280 nan 0.000 0.462 313 T N 0.424 114.959 114.554 -0.031 0.000 2.829 313 T HA 0.688 5.038 4.350 0.000 0.000 0.280 313 T C -0.131 174.580 174.700 0.018 0.000 0.999 313 T CA -0.784 61.312 62.100 -0.007 0.000 0.983 313 T CB 2.111 70.941 68.868 -0.063 0.000 0.968 313 T HN 0.030 nan 8.240 nan 0.000 0.446 314 V N 3.731 123.669 119.914 0.040 0.000 2.417 314 V HA 0.608 4.728 4.120 0.000 0.000 0.291 314 V C -0.511 175.595 176.094 0.019 0.000 1.024 314 V CA -0.630 61.692 62.300 0.037 0.000 0.861 314 V CB 1.689 33.548 31.823 0.059 0.000 0.985 314 V HN 0.706 nan 8.190 nan 0.000 0.436 315 V N 4.454 124.373 119.914 0.009 0.000 2.577 315 V HA 0.605 4.725 4.120 0.000 0.000 0.303 315 V C -0.505 175.590 176.094 0.001 0.000 1.042 315 V CA -0.555 61.746 62.300 0.001 0.000 0.872 315 V CB 1.915 33.734 31.823 -0.007 0.000 0.998 315 V HN 0.983 nan 8.190 nan 0.000 0.423 316 E N 3.271 123.471 120.200 -0.000 0.000 2.290 316 E HA 0.347 4.697 4.350 0.000 0.000 0.274 316 E C -0.958 175.639 176.600 -0.005 0.000 0.889 316 E CA -0.556 55.843 56.400 -0.002 0.000 0.760 316 E CB 1.565 31.266 29.700 0.001 0.000 1.206 316 E HN 0.731 nan 8.360 nan 0.000 0.419 317 D N 1.620 122.017 120.400 -0.006 0.000 2.686 317 D HA -0.211 4.429 4.640 0.000 0.000 0.235 317 D C -0.937 175.356 176.300 -0.011 0.000 1.160 317 D CA 1.403 55.397 54.000 -0.009 0.000 0.645 317 D CB -0.924 39.871 40.800 -0.009 0.000 1.039 317 D HN 0.490 nan 8.370 nan 0.000 0.423 318 A N 0.720 123.533 122.820 -0.012 0.000 2.350 318 A HA 0.684 5.004 4.320 0.000 0.000 0.318 318 A C 0.068 177.643 177.584 -0.015 0.000 1.132 318 A CA -0.608 51.420 52.037 -0.016 0.000 0.811 318 A CB 1.824 20.813 19.000 -0.018 0.000 1.313 318 A HN 0.152 nan 8.150 nan 0.000 0.454 319 N N 0.936 119.625 118.700 -0.017 0.000 2.480 319 N HA 0.461 5.201 4.740 0.000 0.000 0.289 319 N C -2.239 173.261 175.510 -0.017 0.000 1.073 319 N CA -0.283 52.758 53.050 -0.015 0.000 0.885 319 N CB 1.151 39.630 38.487 -0.014 0.000 1.421 319 N HN 0.377 nan 8.380 nan 0.000 0.503 320 L N 2.526 123.740 121.223 -0.015 0.000 2.313 320 L HA 0.645 4.985 4.340 0.000 0.000 0.283 320 L C 0.927 177.791 176.870 -0.010 0.000 1.013 320 L CA -0.494 54.337 54.840 -0.014 0.000 0.816 320 L CB 1.271 43.321 42.059 -0.014 0.000 1.236 320 L HN 0.586 nan 8.230 nan 0.000 0.419 321 A N 2.570 125.386 122.820 -0.007 0.000 2.256 321 A HA 0.791 5.111 4.320 0.000 0.000 0.276 321 A C 0.472 178.056 177.584 0.000 0.000 1.259 321 A CA 0.139 52.174 52.037 -0.003 0.000 0.813 321 A CB -0.045 18.954 19.000 -0.001 0.000 1.200 321 A HN 0.823 nan 8.150 nan 0.000 0.506 322 A N -2.191 120.632 122.820 0.005 0.000 2.406 322 A HA 0.529 4.849 4.320 0.000 0.000 0.243 322 A C 1.311 178.901 177.584 0.010 0.000 1.082 322 A CA 0.738 52.780 52.037 0.010 0.000 0.786 322 A CB -0.860 18.149 19.000 0.016 0.000 1.029 322 A HN 2.662 nan 8.150 nan 0.000 0.495 323 A N -0.450 122.377 122.820 0.012 0.000 2.826 323 A HA -0.183 4.137 4.320 0.000 0.000 0.274 323 A C 0.629 178.223 177.584 0.015 0.000 1.443 323 A CA 0.887 52.931 52.037 0.012 0.000 0.833 323 A CB -2.731 16.276 19.000 0.011 0.000 1.023 323 A HN 1.240 nan 8.150 nan 0.000 0.600 324 C N 0.521 119.829 119.300 0.014 0.000 2.534 324 C HA 0.709 5.169 4.460 0.000 0.000 0.385 324 C C 1.113 176.121 174.990 0.030 0.000 1.264 324 C CA 0.515 59.545 59.018 0.021 0.000 2.342 324 C CB 0.904 28.647 27.740 0.005 0.000 2.564 324 C HN 1.100 nan 8.230 nan 0.000 0.603 325 T N 1.343 115.938 114.554 0.067 0.000 2.841 325 T HA 0.732 5.082 4.350 0.000 0.000 0.285 325 T C -0.835 173.909 174.700 0.073 0.000 0.991 325 T CA -0.437 61.720 62.100 0.094 0.000 0.966 325 T CB 0.868 69.831 68.868 0.158 0.000 0.962 325 T HN 0.743 nan 8.240 nan 0.000 0.438 326 I N -0.524 120.039 120.570 -0.013 0.000 2.828 326 I HA 0.897 5.067 4.170 0.000 0.000 0.302 326 I C 0.310 176.369 176.117 -0.097 0.000 1.101 326 I CA -0.814 60.426 61.300 -0.101 0.000 1.031 326 I CB 1.796 39.738 38.000 -0.097 0.000 1.231 326 I HN 1.213 nan 8.210 nan 0.000 0.427 327 G N 3.657 112.373 108.800 -0.139 0.000 2.728 327 G HA2 -0.083 3.877 3.960 0.000 0.000 0.294 327 G HA3 -0.083 3.877 3.960 0.000 0.000 0.294 327 G C -3.114 171.701 174.900 -0.141 0.000 1.342 327 G CA -0.449 44.563 45.100 -0.148 0.000 0.866 327 G HN 0.715 nan 8.290 nan 0.000 0.534 328 P HA 0.488 nan 4.420 nan 0.000 0.274 328 P C 0.260 177.347 177.300 -0.355 0.000 1.256 328 P CA 0.285 63.140 63.100 -0.408 0.000 0.795 328 P CB 0.045 31.358 31.700 -0.645 0.000 1.038 329 F N -3.782 116.150 119.950 -0.029 0.000 3.091 329 F HA -0.196 4.331 4.527 0.000 0.000 0.288 329 F C 0.714 176.475 175.800 -0.065 0.000 0.907 329 F CA 0.655 58.638 58.000 -0.028 0.000 1.028 329 F CB -2.575 36.343 39.000 -0.137 0.000 1.022 329 F HN 0.395 nan 8.300 nan 0.000 0.665 330 A N 0.341 123.183 122.820 0.036 0.000 2.295 330 A HA 0.876 5.196 4.320 0.000 0.000 0.318 330 A C 0.336 177.950 177.584 0.050 0.000 1.134 330 A CA -0.675 51.368 52.037 0.012 0.000 0.827 330 A CB 1.329 20.291 19.000 -0.062 0.000 1.136 330 A HN 0.269 nan 8.150 nan 0.000 0.493 331 R N 2.390 122.920 120.500 0.050 0.000 2.521 331 R HA 0.383 4.723 4.340 0.000 0.000 0.295 331 R C -1.978 174.339 176.300 0.027 0.000 1.183 331 R CA -0.255 55.879 56.100 0.056 0.000 0.957 331 R CB 0.507 30.863 30.300 0.094 0.000 1.171 331 R HN 0.744 nan 8.270 nan 0.000 0.494 332 L N 5.209 126.437 121.223 0.008 0.000 2.282 332 L HA 0.559 4.899 4.340 0.000 0.000 0.288 332 L C 0.690 177.560 176.870 0.001 0.000 1.033 332 L CA -0.675 54.160 54.840 -0.008 0.000 0.807 332 L CB 1.525 43.571 42.059 -0.022 0.000 1.209 332 L HN 0.376 nan 8.230 nan 0.000 0.423 333 R N 2.828 123.327 120.500 -0.001 0.000 2.797 333 R HA 0.488 4.828 4.340 0.000 0.000 0.251 333 R C -2.446 173.849 176.300 -0.008 0.000 1.107 333 R CA -1.963 54.140 56.100 0.004 0.000 1.084 333 R CB 0.685 30.997 30.300 0.020 0.000 1.205 333 R HN 0.307 nan 8.270 nan 0.000 0.515 334 P HA -0.061 nan 4.420 nan 0.000 0.261 334 P C 0.302 177.592 177.300 -0.017 0.000 1.173 334 P CA 1.354 64.447 63.100 -0.011 0.000 0.760 334 P CB 0.398 32.092 31.700 -0.010 0.000 0.783 335 G N 2.100 110.889 108.800 -0.019 0.000 2.195 335 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 335 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 335 G C 0.410 175.292 174.900 -0.030 0.000 0.984 335 G CA -0.067 45.019 45.100 -0.022 0.000 0.633 335 G HN 0.841 nan 8.290 nan 0.000 0.525 336 A N 0.357 123.157 122.820 -0.033 0.000 2.492 336 A HA 0.582 4.902 4.320 0.000 0.000 0.254 336 A C 0.316 177.879 177.584 -0.035 0.000 1.091 336 A CA 0.703 52.715 52.037 -0.042 0.000 0.768 336 A CB 0.250 19.224 19.000 -0.044 0.000 1.028 336 A HN 0.446 nan 8.150 nan 0.000 0.498 337 E N 1.591 121.769 120.200 -0.037 0.000 2.256 337 E HA 0.510 4.860 4.350 0.000 0.000 0.268 337 E C -1.770 174.812 176.600 -0.031 0.000 0.877 337 E CA -0.646 55.737 56.400 -0.029 0.000 0.757 337 E CB 1.702 31.388 29.700 -0.023 0.000 1.183 337 E HN 0.522 nan 8.360 nan 0.000 0.418 338 L N 3.806 125.013 121.223 -0.026 0.000 2.341 338 L HA 0.447 4.787 4.340 0.000 0.000 0.278 338 L C -0.367 176.495 176.870 -0.014 0.000 1.005 338 L CA -0.277 54.548 54.840 -0.024 0.000 0.818 338 L CB 1.311 43.354 42.059 -0.027 0.000 1.259 338 L HN 0.425 nan 8.230 nan 0.000 0.418 339 L N 0.829 122.047 121.223 -0.009 0.000 2.472 339 L HA 0.413 4.753 4.340 0.000 0.000 0.256 339 L C 0.663 177.534 176.870 0.001 0.000 1.111 339 L CA -0.920 53.918 54.840 -0.004 0.000 0.800 339 L CB 0.638 42.696 42.059 -0.002 0.000 1.286 339 L HN 0.604 nan 8.230 nan 0.000 0.479 340 E N 0.157 120.360 120.200 0.004 0.000 2.608 340 E HA 0.002 4.352 4.350 0.000 0.000 0.259 340 E C 0.941 177.548 176.600 0.011 0.000 0.951 340 E CA 0.939 57.344 56.400 0.007 0.000 0.945 340 E CB 0.232 29.936 29.700 0.007 0.000 0.916 340 E HN 0.739 nan 8.360 nan 0.000 0.477 341 G N 2.520 111.328 108.800 0.014 0.000 2.196 341 G HA2 -0.372 3.588 3.960 0.000 0.000 0.268 341 G HA3 -0.372 3.588 3.960 0.000 0.000 0.268 341 G C 0.409 175.329 174.900 0.033 0.000 0.975 341 G CA 0.312 45.424 45.100 0.020 0.000 0.648 341 G HN 0.912 nan 8.290 nan 0.000 0.538 342 A N -0.352 122.485 122.820 0.028 0.000 2.448 342 A HA 0.560 4.880 4.320 0.000 0.000 0.239 342 A C 0.167 177.797 177.584 0.075 0.000 1.080 342 A CA 1.085 53.143 52.037 0.036 0.000 0.779 342 A CB 0.340 19.343 19.000 0.005 0.000 1.026 342 A HN 1.629 nan 8.150 nan 0.000 0.499 343 H N -0.482 118.565 119.070 -0.038 0.000 2.667 343 H HA 0.590 5.146 4.556 0.000 0.000 0.353 343 H C -1.648 173.639 175.328 -0.068 0.000 1.072 343 H CA -0.501 55.516 56.048 -0.052 0.000 1.214 343 H CB 1.576 31.306 29.762 -0.053 0.000 1.600 343 H HN 0.378 nan 8.280 nan 0.000 0.527 344 V N 5.602 125.087 119.914 -0.715 0.000 2.444 344 V HA 0.563 4.683 4.120 0.000 0.000 0.294 344 V C 0.858 176.503 176.094 -0.748 0.000 1.022 344 V CA 0.049 61.999 62.300 -0.582 0.000 0.850 344 V CB 1.309 32.967 31.823 -0.276 0.000 0.992 344 V HN 1.010 nan 8.190 nan 0.000 0.426 345 G N 3.850 112.283 108.800 -0.611 0.000 2.574 345 G HA2 0.259 4.219 3.960 0.000 0.000 0.248 345 G HA3 0.259 4.219 3.960 0.000 0.000 0.248 345 G C -0.009 174.751 174.900 -0.233 0.000 1.422 345 G CA -0.853 44.033 45.100 -0.357 0.000 1.051 345 G HN 0.813 nan 8.290 nan 0.000 0.560 346 N N -1.260 117.296 118.700 -0.241 0.000 2.518 346 N HA 0.193 4.933 4.740 0.000 0.000 0.266 346 N C -0.861 174.393 175.510 -0.428 0.000 1.196 346 N CA -0.279 52.475 53.050 -0.493 0.000 0.947 346 N CB 0.629 38.580 38.487 -0.894 0.000 1.098 346 N HN 0.367 nan 8.380 nan 0.000 0.450 347 F N -1.922 118.132 119.950 0.173 0.000 3.071 347 F HA -0.178 4.349 4.527 0.000 0.000 0.295 347 F C -0.889 174.965 175.800 0.089 0.000 0.919 347 F CA -0.275 57.793 58.000 0.114 0.000 1.050 347 F CB -2.284 36.762 39.000 0.078 0.000 1.040 347 F HN 0.244 nan 8.300 nan 0.000 0.692 348 V N 0.201 120.196 119.914 0.134 0.000 2.495 348 V HA 0.520 4.640 4.120 0.000 0.000 0.298 348 V C 0.140 176.277 176.094 0.070 0.000 1.031 348 V CA -1.005 61.343 62.300 0.081 0.000 0.871 348 V CB 2.207 34.016 31.823 -0.022 0.000 0.988 348 V HN 0.306 nan 8.190 nan 0.000 0.432 349 E N 5.017 125.271 120.200 0.091 0.000 2.199 349 E HA 0.706 5.056 4.350 0.000 0.000 0.269 349 E C -1.382 175.182 176.600 -0.060 0.000 0.899 349 E CA -0.716 55.734 56.400 0.082 0.000 0.772 349 E CB 1.719 31.556 29.700 0.228 0.000 1.155 349 E HN 0.653 nan 8.360 nan 0.000 0.408 350 M N 3.781 123.330 119.600 -0.085 0.000 2.393 350 M HA 0.391 4.871 4.480 0.000 0.000 0.299 350 M C -0.898 175.331 176.300 -0.117 0.000 1.103 350 M CA -0.743 54.455 55.300 -0.171 0.000 0.910 350 M CB 2.407 34.934 32.600 -0.122 0.000 1.659 350 M HN 0.282 nan 8.290 nan 0.000 0.445 351 K N 2.897 123.199 120.400 -0.162 0.000 2.535 351 K HA 0.317 4.637 4.320 0.000 0.000 0.250 351 K C -0.917 175.638 176.600 -0.075 0.000 0.948 351 K CA -0.472 55.772 56.287 -0.071 0.000 0.796 351 K CB 1.491 33.996 32.500 0.008 0.000 1.216 351 K HN 0.690 nan 8.250 nan 0.000 0.432 352 K N 0.944 121.317 120.400 -0.046 0.000 3.540 352 K HA -0.226 4.094 4.320 0.000 0.000 0.274 352 K C -1.046 175.523 176.600 -0.052 0.000 0.890 352 K CA 1.035 57.299 56.287 -0.038 0.000 0.701 352 K CB -1.239 31.247 32.500 -0.023 0.000 1.523 352 K HN 0.642 nan 8.250 nan 0.000 0.450 353 A N 1.415 124.195 122.820 -0.065 0.000 2.486 353 A HA 0.663 4.983 4.320 0.000 0.000 0.300 353 A C -0.771 176.778 177.584 -0.057 0.000 1.048 353 A CA -0.830 51.163 52.037 -0.073 0.000 0.696 353 A CB 1.656 20.582 19.000 -0.125 0.000 1.278 353 A HN 0.359 nan 8.150 nan 0.000 0.405 354 R N 1.820 122.293 120.500 -0.044 0.000 2.437 354 R HA 0.602 4.942 4.340 0.000 0.000 0.310 354 R C -1.942 174.337 176.300 -0.035 0.000 0.955 354 R CA -0.680 55.399 56.100 -0.035 0.000 0.851 354 R CB 1.179 31.466 30.300 -0.022 0.000 1.161 354 R HN 0.615 nan 8.270 nan 0.000 0.446 355 L N 4.372 125.574 121.223 -0.035 0.000 2.280 355 L HA 0.505 4.845 4.340 0.000 0.000 0.287 355 L C 0.194 177.054 176.870 -0.017 0.000 1.023 355 L CA 0.017 54.838 54.840 -0.031 0.000 0.819 355 L CB 1.511 43.544 42.059 -0.043 0.000 1.212 355 L HN 0.797 nan 8.230 nan 0.000 0.420 356 G N 3.516 112.310 108.800 -0.009 0.000 2.653 356 G HA2 0.136 4.096 3.960 0.000 0.000 0.265 356 G HA3 0.136 4.096 3.960 0.000 0.000 0.265 356 G C -0.501 174.401 174.900 0.004 0.000 1.237 356 G CA -0.762 44.338 45.100 -0.001 0.000 0.946 356 G HN 0.663 nan 8.290 nan 0.000 0.522 357 K N 0.007 120.412 120.400 0.007 0.000 2.491 357 K HA 0.233 4.553 4.320 0.000 0.000 0.279 357 K C 1.297 177.907 176.600 0.017 0.000 1.026 357 K CA 1.024 57.318 56.287 0.011 0.000 1.070 357 K CB 0.226 32.732 32.500 0.010 0.000 0.887 357 K HN 1.006 nan 8.250 nan 0.000 0.481 358 G N 2.229 111.041 108.800 0.020 0.000 2.180 358 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 358 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 358 G C 0.014 174.935 174.900 0.035 0.000 0.989 358 G CA 0.489 45.605 45.100 0.027 0.000 0.692 358 G HN 0.539 nan 8.290 nan 0.000 0.526 359 S N -0.131 115.586 115.700 0.029 0.000 2.584 359 S HA 0.607 5.077 4.470 0.000 0.000 0.273 359 S C 0.311 174.932 174.600 0.035 0.000 1.311 359 S CA -0.160 58.056 58.200 0.027 0.000 1.034 359 S CB 1.374 64.581 63.200 0.010 0.000 0.939 359 S HN 0.471 nan 8.310 nan 0.000 0.513 360 K N 1.060 121.481 120.400 0.034 0.000 2.427 360 K HA 0.678 4.998 4.320 0.000 0.000 0.252 360 K C -1.253 175.339 176.600 -0.013 0.000 0.931 360 K CA -0.697 55.620 56.287 0.050 0.000 0.793 360 K CB 2.096 34.663 32.500 0.112 0.000 1.211 360 K HN 0.560 nan 8.250 nan 0.000 0.426 361 A N 1.639 124.414 122.820 -0.075 0.000 2.815 361 A HA 0.432 4.752 4.320 0.000 0.000 0.318 361 A C 0.646 178.104 177.584 -0.210 0.000 1.186 361 A CA -0.609 51.365 52.037 -0.106 0.000 0.754 361 A CB 0.438 19.378 19.000 -0.100 0.000 1.151 361 A HN 0.907 nan 8.150 nan 0.000 0.452 362 G N 0.691 109.329 108.800 -0.269 0.000 2.623 362 G HA2 0.320 4.280 3.960 0.000 0.000 0.214 362 G HA3 0.320 4.280 3.960 0.000 0.000 0.214 362 G C 0.546 174.971 174.900 -0.791 0.000 1.138 362 G CA 0.691 45.430 45.100 -0.601 0.000 0.794 362 G HN 0.897 nan 8.290 nan 0.000 0.535 363 H N -2.346 116.748 119.070 0.040 0.000 3.121 363 H HA 0.191 4.748 4.556 0.000 0.000 0.337 363 H C -0.316 175.085 175.328 0.121 0.000 1.198 363 H CA -1.310 54.793 56.048 0.092 0.000 1.274 363 H CB 0.321 30.160 29.762 0.127 0.000 1.954 363 H HN -0.074 nan 8.280 nan 0.000 0.531 364 L N 0.910 122.336 121.223 0.338 0.000 3.762 364 L HA -0.206 4.134 4.340 0.000 0.000 0.460 364 L C -0.679 176.299 176.870 0.179 0.000 1.255 364 L CA 0.891 55.886 54.840 0.258 0.000 0.783 364 L CB -1.641 40.543 42.059 0.208 0.000 1.600 364 L HN 0.766 nan 8.230 nan 0.000 0.862 365 T N -1.267 113.387 114.554 0.167 0.000 2.909 365 T HA 0.550 4.900 4.350 0.000 0.000 0.299 365 T C -1.198 173.603 174.700 0.169 0.000 1.073 365 T CA -0.597 61.584 62.100 0.136 0.000 0.999 365 T CB 2.267 71.180 68.868 0.076 0.000 1.098 365 T HN 0.130 nan 8.240 nan 0.000 0.477 366 Y N 2.789 123.111 120.300 0.037 0.000 2.331 366 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 366 Y C -1.686 174.227 175.900 0.022 0.000 0.960 366 Y CA -1.200 56.919 58.100 0.030 0.000 1.130 366 Y CB 0.750 39.229 38.460 0.033 0.000 1.164 366 Y HN 0.485 nan 8.280 nan 0.000 0.458 367 L N 7.054 127.854 121.223 -0.706 0.000 2.345 367 L HA 0.715 5.055 4.340 0.000 0.000 0.274 367 L C 0.008 176.406 176.870 -0.787 0.000 0.999 367 L CA -0.796 53.722 54.840 -0.538 0.000 0.849 367 L CB 1.625 43.529 42.059 -0.259 0.000 1.220 367 L HN 0.891 nan 8.230 nan 0.000 0.422 368 G N 0.712 109.107 108.800 -0.675 0.000 2.590 368 G HA2 0.450 4.410 3.960 0.000 0.000 0.310 368 G HA3 0.450 4.410 3.960 0.000 0.000 0.310 368 G C -0.567 174.299 174.900 -0.057 0.000 1.347 368 G CA -0.285 44.615 45.100 -0.334 0.000 0.963 368 G HN 0.664 nan 8.290 nan 0.000 0.494 369 D N -0.689 119.692 120.400 -0.033 0.000 2.737 369 D HA -0.117 4.523 4.640 0.000 0.000 0.238 369 D C 0.424 176.731 176.300 0.010 0.000 1.157 369 D CA 1.553 55.557 54.000 0.007 0.000 0.694 369 D CB -0.864 39.965 40.800 0.048 0.000 1.021 369 D HN 0.943 nan 8.370 nan 0.000 0.420 370 A N 0.782 123.590 122.820 -0.021 0.000 2.498 370 A HA 0.678 4.998 4.320 0.000 0.000 0.298 370 A C -0.606 176.968 177.584 -0.018 0.000 1.075 370 A CA -0.702 51.327 52.037 -0.014 0.000 0.714 370 A CB 1.908 20.888 19.000 -0.034 0.000 1.299 370 A HN 0.077 nan 8.150 nan 0.000 0.407 371 E N 0.845 121.041 120.200 -0.006 0.000 2.216 371 E HA 0.541 4.891 4.350 0.000 0.000 0.260 371 E C -1.488 175.109 176.600 -0.006 0.000 0.880 371 E CA -0.090 56.306 56.400 -0.006 0.000 0.765 371 E CB 1.972 31.674 29.700 0.002 0.000 1.174 371 E HN 0.536 nan 8.360 nan 0.000 0.417 372 I N 2.323 122.887 120.570 -0.012 0.000 2.436 372 I HA 0.358 4.528 4.170 0.000 0.000 0.289 372 I C 0.900 177.015 176.117 -0.004 0.000 1.010 372 I CA -0.721 60.574 61.300 -0.009 0.000 1.098 372 I CB 1.815 39.803 38.000 -0.020 0.000 1.266 372 I HN 0.548 nan 8.210 nan 0.000 0.434 373 G N 4.255 113.057 108.800 0.004 0.000 2.529 373 G HA2 0.138 4.098 3.960 0.000 0.000 0.277 373 G HA3 0.138 4.098 3.960 0.000 0.000 0.277 373 G C -0.457 174.449 174.900 0.010 0.000 1.383 373 G CA -0.366 44.739 45.100 0.008 0.000 1.050 373 G HN 0.550 nan 8.290 nan 0.000 0.526 374 D N 0.003 120.412 120.400 0.014 0.000 2.253 374 D HA 0.197 4.837 4.640 0.000 0.000 0.249 374 D C 0.294 176.609 176.300 0.026 0.000 1.049 374 D CA -0.303 53.708 54.000 0.017 0.000 0.929 374 D CB 0.725 41.534 40.800 0.015 0.000 1.176 374 D HN 0.350 nan 8.370 nan 0.000 0.437 375 N N -0.554 118.164 118.700 0.030 0.000 2.735 375 N HA -0.146 4.594 4.740 0.000 0.000 0.248 375 N C -0.889 174.655 175.510 0.057 0.000 1.083 375 N CA 0.354 53.429 53.050 0.042 0.000 0.703 375 N CB -1.282 37.229 38.487 0.040 0.000 1.005 375 N HN 0.143 nan 8.380 nan 0.000 0.550 376 V N 0.761 120.702 119.914 0.045 0.000 2.532 376 V HA 0.352 4.472 4.120 0.000 0.000 0.295 376 V C 0.532 176.646 176.094 0.033 0.000 1.041 376 V CA -0.737 61.588 62.300 0.043 0.000 0.926 376 V CB 2.074 33.907 31.823 0.017 0.000 0.992 376 V HN 0.150 nan 8.190 nan 0.000 0.457 377 N N 3.962 122.672 118.700 0.017 0.000 2.443 377 N HA 0.449 5.189 4.740 0.000 0.000 0.269 377 N C -1.242 174.146 175.510 -0.204 0.000 0.985 377 N CA -0.489 52.525 53.050 -0.060 0.000 0.921 377 N CB 1.994 40.472 38.487 -0.015 0.000 1.195 377 N HN 0.399 nan 8.380 nan 0.000 0.492 378 I N 1.807 122.297 120.570 -0.134 0.000 2.312 378 I HA 0.249 4.420 4.170 0.000 0.000 0.290 378 I C 1.390 177.438 176.117 -0.115 0.000 1.008 378 I CA -0.522 60.699 61.300 -0.132 0.000 1.226 378 I CB 0.505 38.465 38.000 -0.067 0.000 1.371 378 I HN 0.367 nan 8.210 nan 0.000 0.468 379 G N 4.589 113.285 108.800 -0.175 0.000 2.636 379 G HA2 0.412 4.372 3.960 0.000 0.000 0.246 379 G HA3 0.412 4.372 3.960 0.000 0.000 0.246 379 G C 0.254 175.186 174.900 0.053 0.000 1.216 379 G CA -0.358 44.695 45.100 -0.078 0.000 0.854 379 G HN 0.800 nan 8.290 nan 0.000 0.572 380 A N -0.648 122.252 122.820 0.133 0.000 2.520 380 A HA 0.506 4.826 4.320 0.000 0.000 0.235 380 A C 1.740 179.367 177.584 0.072 0.000 1.065 380 A CA 1.281 53.412 52.037 0.156 0.000 0.764 380 A CB -0.356 18.619 19.000 -0.042 0.000 1.002 380 A HN 2.626 nan 8.150 nan 0.000 0.502 381 G N 1.270 110.125 108.800 0.091 0.000 2.184 381 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 381 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 381 G C 0.499 175.435 174.900 0.059 0.000 0.975 381 G CA 0.726 45.864 45.100 0.064 0.000 0.642 381 G HN 1.234 nan 8.290 nan 0.000 0.536 382 T N 0.912 115.500 114.554 0.057 0.000 2.919 382 T HA 0.556 4.906 4.350 0.000 0.000 0.302 382 T C 0.437 175.188 174.700 0.086 0.000 1.031 382 T CA 0.492 62.620 62.100 0.048 0.000 1.127 382 T CB 1.204 70.083 68.868 0.019 0.000 0.952 382 T HN 0.358 nan 8.240 nan 0.000 0.540 383 I N 2.716 123.343 120.570 0.095 0.000 2.534 383 I HA 0.252 4.422 4.170 0.000 0.000 0.288 383 I C 0.354 176.566 176.117 0.159 0.000 1.077 383 I CA -0.962 60.436 61.300 0.164 0.000 1.051 383 I CB 2.243 40.325 38.000 0.138 0.000 1.234 383 I HN 0.613 nan 8.210 nan 0.000 0.425 384 T N 1.574 116.257 114.554 0.215 0.000 2.723 384 T HA 0.249 4.599 4.350 0.000 0.000 0.297 384 T C -0.060 174.795 174.700 0.259 0.000 0.925 384 T CA -0.595 61.609 62.100 0.175 0.000 1.030 384 T CB 0.055 68.984 68.868 0.103 0.000 0.905 384 T HN 0.561 nan 8.240 nan 0.000 0.502 385 C N 5.838 125.244 119.300 0.177 0.000 2.305 385 C HA 0.217 4.677 4.460 0.000 0.000 0.378 385 C C 1.972 177.087 174.990 0.209 0.000 1.047 385 C CA -1.058 58.060 59.018 0.167 0.000 1.385 385 C CB -2.029 25.774 27.740 0.105 0.000 1.825 385 C HN 0.970 nan 8.230 nan 0.000 0.508 386 N N 0.664 119.524 118.700 0.267 0.000 2.422 386 N HA -0.086 4.654 4.740 0.000 0.000 0.181 386 N C -0.091 175.621 175.510 0.338 0.000 1.080 386 N CA 0.432 53.653 53.050 0.285 0.000 0.893 386 N CB 0.103 38.745 38.487 0.259 0.000 0.973 386 N HN 0.659 nan 8.380 nan 0.000 0.456 387 Y N 1.684 122.069 120.300 0.141 0.000 2.376 387 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 387 Y C -0.511 175.465 175.900 0.127 0.000 0.965 387 Y CA -1.836 56.324 58.100 0.100 0.000 1.078 387 Y CB 1.512 39.994 38.460 0.036 0.000 1.193 387 Y HN -0.047 nan 8.280 nan 0.000 0.452 388 D N 2.031 122.355 120.400 -0.127 0.000 2.363 388 D HA 0.262 4.902 4.640 0.000 0.000 0.214 388 D C 1.415 177.416 176.300 -0.499 0.000 1.093 388 D CA 0.504 54.394 54.000 -0.183 0.000 0.837 388 D CB 0.313 41.163 40.800 0.084 0.000 0.948 388 D HN 0.933 nan 8.370 nan 0.000 0.507 389 G N -0.742 107.254 108.800 -1.341 0.000 2.213 389 G HA2 -0.150 3.810 3.960 0.000 0.000 0.226 389 G HA3 -0.150 3.810 3.960 0.000 0.000 0.226 389 G C 0.867 175.471 174.900 -0.494 0.000 0.992 389 G CA 0.084 44.568 45.100 -1.028 0.000 0.632 389 G HN 0.934 nan 8.290 nan 0.000 0.511 390 A N -0.732 121.909 122.820 -0.298 0.000 1.857 390 A HA 0.595 4.915 4.320 0.000 0.000 0.198 390 A C 0.454 178.098 177.584 0.100 0.000 1.775 390 A CA 1.240 53.289 52.037 0.020 0.000 1.281 390 A CB 0.395 19.393 19.000 -0.002 0.000 1.355 390 A HN 0.541 nan 8.150 nan 0.000 0.417 391 N N -0.032 118.680 118.700 0.021 0.000 2.381 391 N HA 0.540 5.280 4.740 0.000 0.000 0.294 391 N C -1.178 174.215 175.510 -0.194 0.000 1.216 391 N CA -0.787 52.170 53.050 -0.154 0.000 0.803 391 N CB 1.223 39.453 38.487 -0.428 0.000 1.372 391 N HN -0.061 nan 8.380 nan 0.000 0.500 392 K N 0.877 121.041 120.400 -0.394 0.000 2.207 392 K HA 0.523 4.843 4.320 0.000 0.000 0.255 392 K C -1.317 174.942 176.600 -0.570 0.000 0.941 392 K CA -0.364 55.783 56.287 -0.232 0.000 0.825 392 K CB 1.427 33.873 32.500 -0.090 0.000 1.119 392 K HN 0.453 nan 8.250 nan 0.000 0.430 393 F N 0.434 120.441 119.950 0.095 0.000 2.593 393 F HA 0.401 4.928 4.527 0.000 0.000 0.320 393 F C 0.517 176.350 175.800 0.056 0.000 1.060 393 F CA -1.005 57.033 58.000 0.063 0.000 0.940 393 F CB 1.981 41.013 39.000 0.053 0.000 1.268 393 F HN 0.210 nan 8.300 nan 0.000 0.475 394 K N 0.617 121.167 120.400 0.249 0.000 2.143 394 K HA 0.529 4.849 4.320 0.000 0.000 0.272 394 K C -1.033 175.636 176.600 0.115 0.000 1.001 394 K CA -0.265 56.106 56.287 0.141 0.000 0.915 394 K CB 1.133 33.691 32.500 0.097 0.000 1.047 394 K HN 0.674 nan 8.250 nan 0.000 0.458 395 T N 4.472 119.073 114.554 0.078 0.000 2.779 395 T HA 0.450 4.800 4.350 0.000 0.000 0.280 395 T C -0.350 174.370 174.700 0.034 0.000 0.987 395 T CA -0.559 61.574 62.100 0.055 0.000 0.966 395 T CB 0.469 69.367 68.868 0.049 0.000 0.933 395 T HN 0.420 nan 8.240 nan 0.000 0.442 396 I N 4.033 124.621 120.570 0.029 0.000 2.406 396 I HA 0.502 4.672 4.170 0.000 0.000 0.290 396 I C -0.569 175.558 176.117 0.016 0.000 0.999 396 I CA -0.797 60.515 61.300 0.020 0.000 1.124 396 I CB 1.611 39.624 38.000 0.022 0.000 1.289 396 I HN 0.449 nan 8.210 nan 0.000 0.441 397 I N 5.235 125.811 120.570 0.011 0.000 2.410 397 I HA 0.388 4.558 4.170 0.000 0.000 0.286 397 I C 0.795 176.920 176.117 0.013 0.000 1.009 397 I CA -0.428 60.879 61.300 0.011 0.000 1.111 397 I CB 1.780 39.783 38.000 0.005 0.000 1.262 397 I HN 0.637 nan 8.210 nan 0.000 0.443 398 G N 4.431 113.241 108.800 0.017 0.000 2.653 398 G HA2 0.143 4.103 3.960 0.000 0.000 0.265 398 G HA3 0.143 4.103 3.960 0.000 0.000 0.265 398 G C -0.229 174.684 174.900 0.021 0.000 1.237 398 G CA -0.429 44.681 45.100 0.018 0.000 0.946 398 G HN 0.544 nan 8.290 nan 0.000 0.522 399 D N -0.028 120.385 120.400 0.021 0.000 2.368 399 D HA 0.143 4.783 4.640 0.000 0.000 0.240 399 D C 0.302 176.623 176.300 0.035 0.000 1.169 399 D CA 0.279 54.294 54.000 0.026 0.000 0.906 399 D CB 0.519 41.332 40.800 0.022 0.000 1.187 399 D HN 0.428 nan 8.370 nan 0.000 0.435 400 D N -1.126 119.300 120.400 0.044 0.000 2.983 400 D HA -0.158 4.482 4.640 0.000 0.000 0.225 400 D C -0.371 175.978 176.300 0.082 0.000 1.174 400 D CA 0.433 54.468 54.000 0.059 0.000 0.831 400 D CB -1.369 39.458 40.800 0.045 0.000 1.104 400 D HN 0.056 nan 8.370 nan 0.000 0.421 401 V N 0.528 120.490 119.914 0.079 0.000 2.607 401 V HA 0.387 4.507 4.120 0.000 0.000 0.289 401 V C 0.237 176.420 176.094 0.149 0.000 1.053 401 V CA -0.517 61.842 62.300 0.098 0.000 0.996 401 V CB 1.409 33.266 31.823 0.056 0.000 0.995 401 V HN 0.106 nan 8.190 nan 0.000 0.476 402 F N 4.893 124.855 119.950 0.020 0.000 2.375 402 F HA 0.589 5.116 4.527 0.000 0.000 0.361 402 F C -0.229 175.587 175.800 0.027 0.000 1.117 402 F CA -0.540 57.475 58.000 0.025 0.000 1.037 402 F CB 1.318 40.331 39.000 0.023 0.000 1.192 402 F HN 0.232 nan 8.300 nan 0.000 0.452 403 V N 6.470 126.168 119.914 -0.361 0.000 2.348 403 V HA 0.432 4.552 4.120 0.000 0.000 0.270 403 V C 0.887 176.783 176.094 -0.332 0.000 1.037 403 V CA -0.643 61.525 62.300 -0.221 0.000 0.872 403 V CB 0.722 32.464 31.823 -0.136 0.000 1.002 403 V HN 0.919 nan 8.190 nan 0.000 0.464 404 G N 3.906 112.630 108.800 -0.126 0.000 2.559 404 G HA2 0.283 4.243 3.960 0.000 0.000 0.235 404 G HA3 0.283 4.243 3.960 0.000 0.000 0.235 404 G C 0.536 175.400 174.900 -0.059 0.000 1.266 404 G CA 0.212 45.279 45.100 -0.055 0.000 0.847 404 G HN 0.959 nan 8.290 nan 0.000 0.583 405 S N 0.049 115.730 115.700 -0.032 0.000 2.573 405 S HA 0.145 4.615 4.470 0.000 0.000 0.277 405 S C 0.544 175.144 174.600 -0.000 0.000 1.346 405 S CA 0.615 58.805 58.200 -0.017 0.000 1.034 405 S CB 0.877 64.072 63.200 -0.008 0.000 0.879 405 S HN 0.860 nan 8.310 nan 0.000 0.528 406 D N -0.141 120.263 120.400 0.008 0.000 2.772 406 D HA -0.139 4.501 4.640 0.000 0.000 0.233 406 D C -0.565 175.743 176.300 0.014 0.000 1.143 406 D CA 1.295 55.303 54.000 0.013 0.000 0.700 406 D CB -1.620 39.184 40.800 0.008 0.000 1.076 406 D HN 0.693 nan 8.370 nan 0.000 0.430 407 T N 1.412 115.974 114.554 0.012 0.000 2.845 407 T HA 0.344 4.694 4.350 0.000 0.000 0.288 407 T C 0.051 174.766 174.700 0.025 0.000 0.980 407 T CA -0.606 61.502 62.100 0.014 0.000 1.071 407 T CB 1.315 70.186 68.868 0.005 0.000 0.941 407 T HN -0.030 nan 8.240 nan 0.000 0.487 408 Q N 3.126 122.941 119.800 0.025 0.000 2.325 408 Q HA 0.420 4.760 4.340 0.000 0.000 0.262 408 Q C -0.863 175.157 176.000 0.034 0.000 0.968 408 Q CA -0.442 55.382 55.803 0.036 0.000 0.877 408 Q CB 1.830 30.585 28.738 0.029 0.000 1.253 408 Q HN 0.547 nan 8.270 nan 0.000 0.448 409 L N 2.289 123.540 121.223 0.046 0.000 2.264 409 L HA 0.332 4.672 4.340 0.000 0.000 0.287 409 L C -0.175 176.725 176.870 0.049 0.000 1.039 409 L CA -0.733 54.131 54.840 0.040 0.000 0.829 409 L CB 1.334 43.417 42.059 0.041 0.000 1.211 409 L HN 0.250 nan 8.230 nan 0.000 0.427 410 V N 3.922 123.853 119.914 0.028 0.000 2.338 410 V HA 0.315 4.435 4.120 0.000 0.000 0.255 410 V C 0.970 177.069 176.094 0.008 0.000 1.082 410 V CA -0.481 61.833 62.300 0.023 0.000 0.951 410 V CB 0.514 32.334 31.823 -0.004 0.000 1.102 410 V HN 0.835 nan 8.190 nan 0.000 0.489 411 A N 8.886 131.740 122.820 0.056 0.000 2.466 411 A HA 0.490 4.810 4.320 0.000 0.000 0.238 411 A C -1.830 175.706 177.584 -0.080 0.000 1.074 411 A CA -0.829 51.248 52.037 0.067 0.000 0.774 411 A CB -0.088 19.031 19.000 0.198 0.000 1.015 411 A HN 0.641 nan 8.150 nan 0.000 0.498 412 P HA 0.436 nan 4.420 nan 0.000 0.285 412 P C -0.819 176.463 177.300 -0.030 0.000 1.259 412 P CA -0.010 63.080 63.100 -0.016 0.000 0.794 412 P CB 1.415 33.106 31.700 -0.015 0.000 0.940 413 V N 2.760 122.680 119.914 0.011 0.000 3.147 413 V HA 0.500 4.620 4.120 0.000 0.000 0.299 413 V C -1.285 174.818 176.094 0.016 0.000 1.302 413 V CA -0.276 62.025 62.300 0.002 0.000 1.015 413 V CB 2.691 34.514 31.823 -0.001 0.000 1.086 413 V HN 0.594 nan 8.190 nan 0.000 0.437 414 T N 3.881 118.442 114.554 0.011 0.000 2.841 414 T HA 0.578 4.928 4.350 0.000 0.000 0.285 414 T C -0.988 173.720 174.700 0.014 0.000 0.991 414 T CA -0.323 61.786 62.100 0.015 0.000 0.966 414 T CB 1.543 70.419 68.868 0.014 0.000 0.962 414 T HN 0.570 nan 8.240 nan 0.000 0.438 415 V N 3.295 123.218 119.914 0.016 0.000 2.333 415 V HA 0.561 4.681 4.120 0.000 0.000 0.274 415 V C 1.123 177.229 176.094 0.020 0.000 1.028 415 V CA -0.765 61.546 62.300 0.018 0.000 0.851 415 V CB 1.136 32.971 31.823 0.020 0.000 1.000 415 V HN 1.042 nan 8.190 nan 0.000 0.456 416 G N 3.544 112.356 108.800 0.019 0.000 2.614 416 G HA2 0.165 4.125 3.960 0.000 0.000 0.239 416 G HA3 0.165 4.125 3.960 0.000 0.000 0.239 416 G C 0.059 174.974 174.900 0.024 0.000 1.240 416 G CA -0.338 44.774 45.100 0.019 0.000 0.842 416 G HN 0.776 nan 8.290 nan 0.000 0.584 417 K N 0.239 120.652 120.400 0.022 0.000 2.524 417 K HA 0.252 4.572 4.320 0.000 0.000 0.279 417 K C 1.453 178.071 176.600 0.029 0.000 0.993 417 K CA 0.999 57.301 56.287 0.025 0.000 1.030 417 K CB -0.130 32.382 32.500 0.020 0.000 0.891 417 K HN 1.236 nan 8.250 nan 0.000 0.488 418 G N 1.768 110.591 108.800 0.037 0.000 2.184 418 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 418 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 418 G C 0.237 175.166 174.900 0.049 0.000 0.975 418 G CA 0.337 45.462 45.100 0.041 0.000 0.642 418 G HN 0.976 nan 8.290 nan 0.000 0.536 419 A N -0.445 122.406 122.820 0.051 0.000 2.406 419 A HA 0.671 4.991 4.320 0.000 0.000 0.243 419 A C 0.610 178.250 177.584 0.093 0.000 1.082 419 A CA 1.339 53.411 52.037 0.058 0.000 0.786 419 A CB 0.463 19.491 19.000 0.047 0.000 1.029 419 A HN 0.825 nan 8.150 nan 0.000 0.495 420 T N 1.353 115.964 114.554 0.095 0.000 2.824 420 T HA 0.550 4.900 4.350 0.000 0.000 0.282 420 T C -0.454 174.317 174.700 0.118 0.000 0.993 420 T CA -0.004 62.185 62.100 0.150 0.000 0.967 420 T CB 0.752 69.699 68.868 0.131 0.000 0.960 420 T HN 0.423 nan 8.240 nan 0.000 0.441 421 I N 2.647 123.294 120.570 0.129 0.000 2.362 421 I HA 0.514 4.684 4.170 0.000 0.000 0.289 421 I C 0.765 176.940 176.117 0.096 0.000 0.994 421 I CA -1.048 60.300 61.300 0.080 0.000 1.158 421 I CB 1.365 39.390 38.000 0.042 0.000 1.315 421 I HN 0.698 nan 8.210 nan 0.000 0.451 422 A N 5.067 127.934 122.820 0.078 0.000 2.466 422 A HA 0.538 4.858 4.320 0.000 0.000 0.238 422 A C 0.684 178.305 177.584 0.061 0.000 1.074 422 A CA -0.182 51.902 52.037 0.078 0.000 0.774 422 A CB 0.252 19.283 19.000 0.052 0.000 1.015 422 A HN 0.862 nan 8.150 nan 0.000 0.498 423 A N 0.790 123.650 122.820 0.067 0.000 2.531 423 A HA 0.467 4.787 4.320 0.000 0.000 0.236 423 A C 1.638 179.237 177.584 0.026 0.000 1.062 423 A CA 0.819 52.882 52.037 0.044 0.000 0.760 423 A CB -0.812 18.217 19.000 0.048 0.000 0.995 423 A HN 2.799 nan 8.150 nan 0.000 0.501 424 G N 2.023 110.833 108.800 0.017 0.000 2.153 424 G HA2 -0.203 3.757 3.960 0.000 0.000 0.252 424 G HA3 -0.203 3.757 3.960 0.000 0.000 0.252 424 G C 0.367 175.274 174.900 0.011 0.000 0.994 424 G CA 0.588 45.694 45.100 0.011 0.000 0.698 424 G HN 1.216 nan 8.290 nan 0.000 0.521 425 T N 1.175 115.738 114.554 0.015 0.000 2.910 425 T HA 0.524 4.874 4.350 0.000 0.000 0.293 425 T C 0.441 175.148 174.700 0.012 0.000 1.015 425 T CA 0.546 62.654 62.100 0.014 0.000 1.094 425 T CB 1.443 70.323 68.868 0.019 0.000 0.968 425 T HN 0.175 nan 8.240 nan 0.000 0.521 426 T N 3.000 117.559 114.554 0.008 0.000 2.770 426 T HA 0.385 4.735 4.350 0.000 0.000 0.297 426 T C -0.055 174.649 174.700 0.006 0.000 0.997 426 T CA -0.518 61.587 62.100 0.008 0.000 0.949 426 T CB 0.481 69.350 68.868 0.003 0.000 0.941 426 T HN 0.331 nan 8.240 nan 0.000 0.457 427 V N 4.830 124.749 119.914 0.009 0.000 2.334 427 V HA 0.258 4.378 4.120 0.000 0.000 0.267 427 V C 1.512 177.606 176.094 -0.000 0.000 1.040 427 V CA -0.367 61.937 62.300 0.006 0.000 0.866 427 V CB 0.542 32.372 31.823 0.011 0.000 1.019 427 V HN 1.090 nan 8.190 nan 0.000 0.468 428 T N 1.943 116.492 114.554 -0.008 0.000 3.023 428 T HA 0.344 4.694 4.350 0.000 0.000 0.253 428 T C 0.676 175.360 174.700 -0.027 0.000 1.038 428 T CA -0.076 62.011 62.100 -0.021 0.000 0.962 428 T CB 0.366 69.219 68.868 -0.025 0.000 1.018 428 T HN 0.495 nan 8.240 nan 0.000 0.521 429 R N 0.830 121.320 120.500 -0.016 0.000 2.808 429 R HA 0.515 4.855 4.340 0.000 0.000 0.272 429 R C -1.078 175.217 176.300 -0.008 0.000 0.995 429 R CA -1.051 55.039 56.100 -0.017 0.000 0.917 429 R CB 0.897 31.188 30.300 -0.014 0.000 1.217 429 R HN 0.042 nan 8.270 nan 0.000 0.471 430 N N 0.270 118.966 118.700 -0.007 0.000 2.395 430 N HA 0.036 4.776 4.740 0.000 0.000 0.246 430 N C -0.745 174.767 175.510 0.004 0.000 1.246 430 N CA 0.273 53.323 53.050 -0.000 0.000 0.879 430 N CB 0.558 39.045 38.487 0.000 0.000 1.098 430 N HN 0.149 nan 8.380 nan 0.000 0.444 431 V N 0.754 120.673 119.914 0.009 0.000 2.459 431 V HA 0.507 4.627 4.120 0.000 0.000 0.295 431 V C 1.136 177.238 176.094 0.014 0.000 1.029 431 V CA -0.955 61.353 62.300 0.013 0.000 0.874 431 V CB 1.382 33.216 31.823 0.018 0.000 0.985 431 V HN 0.745 nan 8.190 nan 0.000 0.438 432 G N 3.108 111.916 108.800 0.013 0.000 2.636 432 G HA2 0.288 4.248 3.960 0.000 0.000 0.246 432 G HA3 0.288 4.248 3.960 0.000 0.000 0.246 432 G C -0.135 174.775 174.900 0.016 0.000 1.216 432 G CA -0.405 44.702 45.100 0.013 0.000 0.854 432 G HN 0.759 nan 8.290 nan 0.000 0.572 433 E N 0.750 120.959 120.200 0.015 0.000 2.392 433 E HA 0.004 4.354 4.350 0.000 0.000 0.264 433 E C 0.164 176.774 176.600 0.018 0.000 1.024 433 E CA -0.165 56.246 56.400 0.017 0.000 0.903 433 E CB 0.390 30.098 29.700 0.015 0.000 0.963 433 E HN 0.529 nan 8.360 nan 0.000 0.432 434 N N -0.386 118.327 118.700 0.022 0.000 2.714 434 N HA -0.223 4.517 4.740 0.000 0.000 0.250 434 N C -0.912 174.610 175.510 0.019 0.000 1.117 434 N CA 1.129 54.191 53.050 0.020 0.000 0.719 434 N CB -1.113 37.382 38.487 0.014 0.000 1.081 434 N HN 0.503 nan 8.380 nan 0.000 0.557 435 A N 0.028 122.862 122.820 0.023 0.000 2.330 435 A HA 0.753 5.073 4.320 0.000 0.000 0.329 435 A C -0.071 177.531 177.584 0.029 0.000 1.135 435 A CA -0.671 51.379 52.037 0.021 0.000 0.817 435 A CB 1.418 20.428 19.000 0.018 0.000 1.269 435 A HN 0.192 nan 8.150 nan 0.000 0.469 436 L N 1.636 122.875 121.223 0.027 0.000 2.264 436 L HA 0.705 5.045 4.340 0.000 0.000 0.289 436 L C 0.255 177.143 176.870 0.030 0.000 1.044 436 L CA 0.028 54.889 54.840 0.035 0.000 0.807 436 L CB 0.840 42.917 42.059 0.030 0.000 1.192 436 L HN 0.815 nan 8.230 nan 0.000 0.425 437 A N 6.513 129.355 122.820 0.035 0.000 2.306 437 A HA 0.780 5.100 4.320 0.000 0.000 0.314 437 A C -0.695 176.906 177.584 0.028 0.000 1.164 437 A CA -0.477 51.577 52.037 0.027 0.000 0.822 437 A CB 0.653 19.668 19.000 0.025 0.000 1.130 437 A HN 0.876 nan 8.150 nan 0.000 0.496 438 I N 1.125 121.707 120.570 0.020 0.000 2.984 438 I HA 0.557 4.727 4.170 0.000 0.000 0.303 438 I C -0.639 175.485 176.117 0.012 0.000 1.381 438 I CA -0.104 61.207 61.300 0.019 0.000 0.988 438 I CB 2.384 40.395 38.000 0.020 0.000 1.307 438 I HN 0.762 nan 8.210 nan 0.000 0.460 439 S N 4.971 120.677 115.700 0.010 0.000 2.708 439 S HA 0.408 4.878 4.470 0.000 0.000 0.141 439 S C -0.748 173.854 174.600 0.003 0.000 1.349 439 S CA -0.764 57.439 58.200 0.005 0.000 1.206 439 S CB 0.315 63.517 63.200 0.003 0.000 1.603 439 S HN 0.787 nan 8.310 nan 0.000 0.415 440 R N 1.492 121.994 120.500 0.003 0.000 2.562 440 R HA 0.712 5.052 4.340 0.000 0.000 0.298 440 R C -1.257 175.041 176.300 -0.003 0.000 0.961 440 R CA -0.588 55.512 56.100 0.001 0.000 0.881 440 R CB 1.555 31.858 30.300 0.005 0.000 1.159 440 R HN 0.362 nan 8.270 nan 0.000 0.450 441 V N 5.983 125.893 119.914 -0.007 0.000 2.461 441 V HA 0.263 4.383 4.120 0.000 0.000 0.275 441 V C -1.850 174.237 176.094 -0.011 0.000 1.047 441 V CA -1.573 60.721 62.300 -0.010 0.000 0.955 441 V CB 1.004 32.818 31.823 -0.015 0.000 0.988 441 V HN 0.817 nan 8.190 nan 0.000 0.471 442 P HA 0.070 nan 4.420 nan 0.000 0.266 442 P C -0.287 177.004 177.300 -0.015 0.000 1.195 442 P CA -0.113 62.981 63.100 -0.009 0.000 0.768 442 P CB 0.336 32.032 31.700 -0.007 0.000 0.838 443 Q N 1.904 121.694 119.800 -0.015 0.000 2.274 443 Q HA 0.205 4.545 4.340 0.000 0.000 0.280 443 Q C -0.101 175.885 176.000 -0.023 0.000 1.047 443 Q CA 0.261 56.051 55.803 -0.022 0.000 0.907 443 Q CB 0.293 29.020 28.738 -0.019 0.000 1.171 443 Q HN 0.636 nan 8.270 nan 0.000 0.381 444 T N 0.901 115.437 114.554 -0.031 0.000 2.773 444 T HA 0.570 4.920 4.350 0.000 0.000 0.278 444 T C -0.912 173.765 174.700 -0.037 0.000 1.011 444 T CA -0.926 61.157 62.100 -0.028 0.000 1.014 444 T CB 1.874 70.727 68.868 -0.026 0.000 1.293 444 T HN 0.655 nan 8.240 nan 0.000 0.554 445 Q N -0.216 119.567 119.800 -0.029 0.000 2.340 445 Q HA 0.583 4.923 4.340 0.000 0.000 0.276 445 Q C -1.979 174.014 176.000 -0.013 0.000 1.048 445 Q CA -0.865 54.920 55.803 -0.030 0.000 0.832 445 Q CB 2.062 30.792 28.738 -0.013 0.000 1.373 445 Q HN 0.632 nan 8.270 nan 0.000 0.409 446 K N 2.063 122.456 120.400 -0.012 0.000 2.358 446 K HA 0.346 4.666 4.320 0.000 0.000 0.260 446 K C -1.173 175.489 176.600 0.103 0.000 0.956 446 K CA -0.418 55.899 56.287 0.050 0.000 0.834 446 K CB 1.577 34.114 32.500 0.062 0.000 1.102 446 K HN 0.507 nan 8.250 nan 0.000 0.431 447 E N 1.869 122.127 120.200 0.097 0.000 2.398 447 E HA 0.317 4.667 4.350 0.000 0.000 0.263 447 E C 0.246 176.922 176.600 0.127 0.000 1.046 447 E CA 1.277 57.734 56.400 0.094 0.000 0.908 447 E CB 0.609 30.345 29.700 0.061 0.000 0.963 447 E HN 0.719 nan 8.360 nan 0.000 0.431 448 G N 2.883 111.748 108.800 0.109 0.000 2.393 448 G HA2 -0.277 3.683 3.960 0.000 0.000 0.299 448 G HA3 -0.277 3.683 3.960 0.000 0.000 0.299 448 G C -0.519 174.447 174.900 0.111 0.000 0.990 448 G CA 0.364 45.518 45.100 0.090 0.000 1.118 448 G HN 0.447 nan 8.290 nan 0.000 0.513 449 W N 0.264 121.563 121.300 -0.001 0.000 2.345 449 W HA 0.609 5.269 4.660 0.000 0.000 0.308 449 W C 0.651 177.169 176.519 -0.001 0.000 1.273 449 W CA 0.135 57.479 57.345 -0.001 0.000 1.243 449 W CB 0.375 29.835 29.460 -0.001 0.000 1.260 449 W HN 0.695 nan 8.180 nan 0.000 0.509 450 R N 5.716 125.916 120.500 -0.501 0.000 2.229 450 R HA 0.504 4.844 4.340 0.000 0.000 0.332 450 R C -0.080 175.885 176.300 -0.560 0.000 0.989 450 R CA -0.739 55.139 56.100 -0.370 0.000 0.842 450 R CB 0.384 30.508 30.300 -0.292 0.000 1.119 450 R HN 0.702 nan 8.270 nan 0.000 0.456 451 R N 2.434 122.810 120.500 -0.206 0.000 2.679 451 R HA 0.244 4.584 4.340 0.000 0.000 0.269 451 R C -1.419 174.805 176.300 -0.127 0.000 1.076 451 R CA -1.120 54.924 56.100 -0.094 0.000 1.160 451 R CB 0.087 30.454 30.300 0.112 0.000 1.054 451 R HN 0.610 nan 8.270 nan 0.000 0.507 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 452 P CB 0.000 31.692 31.700 -0.013 0.000 0.726