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 3fsb_1_A DATA FIRST_RESID 3 DATA SEQUENCE NNISKSAIIK EGVIIGENVT IEDNVYIDYG CIIRDNVHIK KGSFIGARSI DATA SEQUENCE LGEYLVDFYN DRINKKHPLI IGENALIRTE NVIYGDTIIG DNFQTGHKVT DATA SEQUENCE IRENTKIGNN VKIGTLSDIQ HHVYIGNYVN IHSNVFVGEK SIIKDFVWLF DATA SEQUENCE PHVVLTNDPT PPSNELLGVT IELFAVIAAR SVVLPGIHIN EDALVGAGAV DATA SEQUENCE VTKDVPKETV VVGNPAREIC SIRKIKNKIT GEQVYPWRYT FKRGMPWEET DATA SEQUENCE DYDTWIKNIS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.478 175.510 -0.054 0.000 1.280 3 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 3 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 4 N N 1.058 119.720 118.700 -0.063 0.000 2.701 4 N HA 0.310 5.050 4.740 -0.000 0.000 0.258 4 N C -1.909 173.566 175.510 -0.058 0.000 1.262 4 N CA -0.224 52.787 53.050 -0.066 0.000 0.780 4 N CB 0.238 38.672 38.487 -0.088 0.000 1.380 4 N HN 0.407 nan 8.380 nan 0.000 0.548 5 I N 1.181 121.723 120.570 -0.046 0.000 2.362 5 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 5 I C 1.015 177.110 176.117 -0.037 0.000 0.994 5 I CA -1.176 60.099 61.300 -0.042 0.000 1.158 5 I CB 0.906 38.878 38.000 -0.046 0.000 1.315 5 I HN 0.330 nan 8.210 nan 0.000 0.451 6 S N 4.567 120.248 115.700 -0.030 0.000 2.549 6 S HA 0.078 4.548 4.470 -0.000 0.000 0.283 6 S C 1.323 175.904 174.600 -0.031 0.000 1.320 6 S CA -0.126 58.059 58.200 -0.026 0.000 1.058 6 S CB 0.506 63.697 63.200 -0.015 0.000 0.882 6 S HN 0.552 nan 8.310 nan 0.000 0.498 7 K N 2.747 123.130 120.400 -0.027 0.000 2.218 7 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 7 K C 2.138 178.719 176.600 -0.033 0.000 1.046 7 K CA 1.824 58.093 56.287 -0.030 0.000 0.933 7 K CB -0.297 32.189 32.500 -0.023 0.000 0.728 7 K HN 0.745 nan 8.250 nan 0.000 0.454 8 S N -0.950 114.735 115.700 -0.026 0.000 2.603 8 S HA 0.246 4.716 4.470 -0.000 0.000 0.220 8 S C 0.734 175.312 174.600 -0.036 0.000 0.967 8 S CA -0.140 58.045 58.200 -0.024 0.000 0.920 8 S CB -0.012 63.182 63.200 -0.009 0.000 0.773 8 S HN 0.188 nan 8.310 nan 0.000 0.529 9 A N 1.886 124.678 122.820 -0.048 0.000 2.407 9 A HA 0.571 4.891 4.320 -0.000 0.000 0.248 9 A C 0.031 177.539 177.584 -0.127 0.000 1.082 9 A CA -0.340 51.655 52.037 -0.070 0.000 0.785 9 A CB 0.025 18.985 19.000 -0.067 0.000 1.020 9 A HN 0.421 nan 8.150 nan 0.000 0.489 10 I N 2.801 123.248 120.570 -0.205 0.000 2.362 10 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 10 I C -0.812 175.041 176.117 -0.439 0.000 0.994 10 I CA -0.667 60.415 61.300 -0.363 0.000 1.158 10 I CB 1.313 38.973 38.000 -0.567 0.000 1.315 10 I HN 0.292 nan 8.210 nan 0.000 0.451 11 I N 6.961 127.325 120.570 -0.343 0.000 2.411 11 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 11 I C 0.431 176.380 176.117 -0.281 0.000 1.012 11 I CA -1.232 59.897 61.300 -0.285 0.000 1.119 11 I CB 0.909 38.807 38.000 -0.169 0.000 1.261 11 I HN 0.277 nan 8.210 nan 0.000 0.448 12 K N 3.483 123.676 120.400 -0.346 0.000 2.132 12 K HA 0.161 4.481 4.320 -0.000 0.000 0.240 12 K C 0.441 176.990 176.600 -0.085 0.000 1.036 12 K CA -0.481 55.620 56.287 -0.309 0.000 0.888 12 K CB 0.594 32.706 32.500 -0.647 0.000 1.071 12 K HN 0.695 nan 8.250 nan 0.000 0.502 13 E N -0.806 119.450 120.200 0.093 0.000 2.398 13 E HA 0.226 4.575 4.350 -0.000 0.000 0.263 13 E C 0.654 177.361 176.600 0.179 0.000 1.046 13 E CA 0.574 57.069 56.400 0.158 0.000 0.908 13 E CB 0.136 29.958 29.700 0.203 0.000 0.963 13 E HN 0.630 nan 8.360 nan 0.000 0.431 14 G N 1.942 110.795 108.800 0.088 0.000 2.225 14 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 14 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 14 G C 0.242 175.164 174.900 0.037 0.000 0.988 14 G CA 0.059 45.199 45.100 0.066 0.000 0.625 14 G HN 0.598 nan 8.290 nan 0.000 0.527 15 V N 2.541 122.467 119.914 0.020 0.000 2.673 15 V HA 0.313 4.433 4.120 -0.000 0.000 0.303 15 V C 1.016 177.099 176.094 -0.018 0.000 1.046 15 V CA 0.374 62.667 62.300 -0.012 0.000 1.126 15 V CB 1.186 32.981 31.823 -0.047 0.000 0.934 15 V HN 0.308 nan 8.190 nan 0.000 0.487 16 I N 5.920 126.476 120.570 -0.024 0.000 2.433 16 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 16 I C -0.310 175.784 176.117 -0.038 0.000 1.001 16 I CA -0.312 60.972 61.300 -0.026 0.000 1.119 16 I CB 1.892 39.878 38.000 -0.024 0.000 1.289 16 I HN 0.466 nan 8.210 nan 0.000 0.438 17 I N 4.519 125.069 120.570 -0.035 0.000 2.509 17 I HA 0.477 4.647 4.170 -0.000 0.000 0.293 17 I C 0.658 176.756 176.117 -0.031 0.000 1.020 17 I CA -0.468 60.808 61.300 -0.039 0.000 1.088 17 I CB 2.206 40.182 38.000 -0.040 0.000 1.267 17 I HN 0.598 nan 8.210 nan 0.000 0.430 18 G N 4.295 113.075 108.800 -0.035 0.000 2.630 18 G HA2 0.493 4.453 3.960 -0.000 0.000 0.223 18 G HA3 0.493 4.453 3.960 -0.000 0.000 0.223 18 G C -0.544 174.344 174.900 -0.020 0.000 1.434 18 G CA -0.394 44.693 45.100 -0.022 0.000 1.057 18 G HN 0.695 nan 8.290 nan 0.000 0.570 19 E N -0.948 119.244 120.200 -0.013 0.000 2.227 19 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 19 E C -0.356 176.231 176.600 -0.021 0.000 0.990 19 E CA -0.842 55.548 56.400 -0.016 0.000 0.856 19 E CB 1.096 30.791 29.700 -0.010 0.000 1.159 19 E HN 0.348 nan 8.360 nan 0.000 0.401 20 N N -0.253 118.430 118.700 -0.029 0.000 2.740 20 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 20 N C -1.741 173.745 175.510 -0.041 0.000 1.062 20 N CA 0.427 53.455 53.050 -0.036 0.000 0.704 20 N CB -0.955 37.515 38.487 -0.028 0.000 0.968 20 N HN 0.347 nan 8.380 nan 0.000 0.547 21 V N 0.473 120.359 119.914 -0.046 0.000 2.513 21 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 21 V C 0.529 176.582 176.094 -0.068 0.000 1.035 21 V CA -0.380 61.894 62.300 -0.044 0.000 0.889 21 V CB 2.106 33.907 31.823 -0.037 0.000 0.988 21 V HN 0.259 nan 8.190 nan 0.000 0.440 22 T N 5.946 120.452 114.554 -0.079 0.000 2.840 22 T HA 0.636 4.986 4.350 -0.000 0.000 0.287 22 T C -0.499 174.194 174.700 -0.012 0.000 0.991 22 T CA -0.148 61.874 62.100 -0.129 0.000 0.964 22 T CB 0.894 69.516 68.868 -0.411 0.000 0.954 22 T HN 0.404 nan 8.240 nan 0.000 0.438 23 I N 3.149 123.711 120.570 -0.013 0.000 2.382 23 I HA 0.324 4.493 4.170 -0.000 0.000 0.285 23 I C 0.644 176.772 176.117 0.018 0.000 1.007 23 I CA -0.825 60.485 61.300 0.018 0.000 1.142 23 I CB 1.564 39.554 38.000 -0.017 0.000 1.289 23 I HN 0.544 nan 8.210 nan 0.000 0.453 24 E N 3.925 124.160 120.200 0.057 0.000 2.397 24 E HA 0.103 4.453 4.350 -0.000 0.000 0.254 24 E C -0.703 175.910 176.600 0.022 0.000 1.231 24 E CA -0.741 55.688 56.400 0.049 0.000 0.954 24 E CB 0.681 30.432 29.700 0.084 0.000 1.024 24 E HN 0.400 nan 8.360 nan 0.000 0.481 25 D N 1.692 122.103 120.400 0.020 0.000 2.506 25 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 25 D C 0.079 176.390 176.300 0.018 0.000 1.143 25 D CA 0.557 54.565 54.000 0.012 0.000 0.871 25 D CB 0.079 40.888 40.800 0.014 0.000 1.190 25 D HN 0.361 nan 8.370 nan 0.000 0.459 26 N N -0.204 118.504 118.700 0.014 0.000 2.721 26 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 26 N C -0.858 174.681 175.510 0.048 0.000 1.072 26 N CA 0.282 53.351 53.050 0.031 0.000 0.710 26 N CB -1.062 37.450 38.487 0.042 0.000 0.993 26 N HN 0.116 nan 8.380 nan 0.000 0.547 27 V N 0.828 120.755 119.914 0.022 0.000 2.481 27 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 27 V C -0.016 176.082 176.094 0.005 0.000 1.042 27 V CA -0.576 61.738 62.300 0.023 0.000 0.928 27 V CB 1.606 33.429 31.823 0.000 0.000 0.986 27 V HN 0.252 nan 8.190 nan 0.000 0.462 28 Y N 5.314 125.520 120.300 -0.157 0.000 2.331 28 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 28 Y C -0.344 175.284 175.900 -0.453 0.000 0.960 28 Y CA -0.831 57.109 58.100 -0.268 0.000 1.130 28 Y CB 1.344 39.658 38.460 -0.244 0.000 1.164 28 Y HN 0.499 nan 8.280 nan 0.000 0.458 29 I N 6.219 126.644 120.570 -0.241 0.000 2.359 29 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 29 I C -0.301 175.682 176.117 -0.225 0.000 1.018 29 I CA -0.654 60.514 61.300 -0.220 0.000 1.173 29 I CB 0.822 38.719 38.000 -0.172 0.000 1.326 29 I HN 0.661 nan 8.210 nan 0.000 0.462 30 D N 4.700 124.983 120.400 -0.195 0.000 2.354 30 D HA 0.007 4.647 4.640 -0.000 0.000 0.238 30 D C -0.365 175.879 176.300 -0.093 0.000 1.250 30 D CA 0.308 54.237 54.000 -0.118 0.000 0.911 30 D CB 0.529 41.300 40.800 -0.049 0.000 1.163 30 D HN 0.120 nan 8.370 nan 0.000 0.456 31 Y N 0.127 120.461 120.300 0.055 0.000 2.969 31 Y HA 0.109 4.659 4.550 -0.000 0.000 0.339 31 Y C 1.970 177.880 175.900 0.016 0.000 1.272 31 Y CA 1.051 59.168 58.100 0.028 0.000 1.577 31 Y CB -0.301 38.185 38.460 0.043 0.000 1.234 31 Y HN 0.571 nan 8.280 nan 0.000 0.590 32 G N 1.213 110.122 108.800 0.181 0.000 2.212 32 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 32 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 32 G C 0.203 175.129 174.900 0.045 0.000 1.002 32 G CA -0.077 45.079 45.100 0.093 0.000 0.729 32 G HN 0.787 nan 8.290 nan 0.000 0.517 33 C N -0.265 119.049 119.300 0.022 0.000 2.689 33 C HA 0.522 4.982 4.460 -0.000 0.000 0.409 33 C C 1.125 176.099 174.990 -0.026 0.000 1.293 33 C CA -0.116 58.898 59.018 -0.006 0.000 2.136 33 C CB 0.017 27.739 27.740 -0.031 0.000 2.719 33 C HN 0.433 nan 8.230 nan 0.000 0.644 34 I N 4.016 124.559 120.570 -0.045 0.000 2.389 34 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 34 I C -0.542 175.520 176.117 -0.091 0.000 0.999 34 I CA -0.077 61.181 61.300 -0.068 0.000 1.129 34 I CB 0.914 38.861 38.000 -0.090 0.000 1.288 34 I HN 0.336 nan 8.210 nan 0.000 0.444 35 I N 6.734 127.253 120.570 -0.084 0.000 2.359 35 I HA 0.398 4.568 4.170 -0.000 0.000 0.284 35 I C 0.584 176.640 176.117 -0.102 0.000 1.018 35 I CA -0.451 60.796 61.300 -0.088 0.000 1.173 35 I CB 0.640 38.602 38.000 -0.064 0.000 1.326 35 I HN 0.567 nan 8.210 nan 0.000 0.462 36 R N 3.072 123.482 120.500 -0.150 0.000 2.668 36 R HA 0.258 4.598 4.340 -0.000 0.000 0.268 36 R C -0.314 175.932 176.300 -0.090 0.000 1.232 36 R CA -0.869 55.135 56.100 -0.160 0.000 1.166 36 R CB 0.628 30.735 30.300 -0.320 0.000 1.179 36 R HN 0.418 nan 8.270 nan 0.000 0.606 37 D N 1.553 121.922 120.400 -0.051 0.000 2.362 37 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 37 D C 0.172 176.463 176.300 -0.015 0.000 1.212 37 D CA 0.332 54.321 54.000 -0.017 0.000 0.902 37 D CB 0.129 40.939 40.800 0.017 0.000 1.180 37 D HN 0.382 nan 8.370 nan 0.000 0.445 38 N N -0.894 117.801 118.700 -0.009 0.000 2.714 38 N HA -0.162 4.578 4.740 -0.000 0.000 0.253 38 N C -1.141 174.374 175.510 0.008 0.000 1.024 38 N CA 0.348 53.398 53.050 -0.001 0.000 0.726 38 N CB -1.256 37.236 38.487 0.008 0.000 0.908 38 N HN 0.114 nan 8.380 nan 0.000 0.542 39 V N 0.385 120.302 119.914 0.006 0.000 2.604 39 V HA 0.344 4.464 4.120 -0.000 0.000 0.305 39 V C 0.178 176.320 176.094 0.081 0.000 1.043 39 V CA -0.729 61.584 62.300 0.022 0.000 0.888 39 V CB 2.382 34.198 31.823 -0.012 0.000 0.995 39 V HN 0.450 nan 8.190 nan 0.000 0.429 40 H N 5.074 124.121 119.070 -0.037 0.000 2.800 40 H HA 0.621 5.177 4.556 -0.000 0.000 0.322 40 H C -1.234 174.073 175.328 -0.035 0.000 0.979 40 H CA -0.869 55.158 56.048 -0.034 0.000 1.277 40 H CB 1.249 30.993 29.762 -0.030 0.000 1.484 40 H HN 0.581 nan 8.280 nan 0.000 0.512 41 I N 5.766 126.463 120.570 0.210 0.000 2.339 41 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 41 I C -0.073 176.081 176.117 0.061 0.000 0.994 41 I CA -0.777 60.554 61.300 0.051 0.000 1.191 41 I CB 1.530 39.551 38.000 0.035 0.000 1.343 41 I HN 0.412 nan 8.210 nan 0.000 0.458 42 K N 5.901 126.258 120.400 -0.071 0.000 2.202 42 K HA 0.184 4.504 4.320 -0.000 0.000 0.264 42 K C 0.082 176.684 176.600 0.003 0.000 1.010 42 K CA -0.749 55.505 56.287 -0.055 0.000 0.940 42 K CB 0.856 33.273 32.500 -0.139 0.000 0.983 42 K HN 0.574 nan 8.250 nan 0.000 0.475 43 K N 0.196 120.608 120.400 0.021 0.000 2.586 43 K HA -0.125 4.195 4.320 -0.000 0.000 0.280 43 K C 0.651 177.267 176.600 0.026 0.000 0.972 43 K CA 0.886 57.188 56.287 0.026 0.000 1.040 43 K CB -0.195 32.321 32.500 0.027 0.000 0.870 43 K HN 0.811 nan 8.250 nan 0.000 0.497 44 G N 1.779 110.602 108.800 0.037 0.000 2.168 44 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 44 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 44 G C -0.097 174.845 174.900 0.071 0.000 0.977 44 G CA 0.483 45.614 45.100 0.052 0.000 0.659 44 G HN 0.712 nan 8.290 nan 0.000 0.533 45 S N -0.628 115.111 115.700 0.065 0.000 2.603 45 S HA 0.628 5.098 4.470 -0.000 0.000 0.268 45 S C -0.327 174.355 174.600 0.137 0.000 1.317 45 S CA -0.211 58.043 58.200 0.091 0.000 1.012 45 S CB 1.370 64.608 63.200 0.064 0.000 0.926 45 S HN 0.666 nan 8.310 nan 0.000 0.539 46 F N 2.721 122.675 119.950 0.006 0.000 2.467 46 F HA 0.552 5.079 4.527 -0.000 0.000 0.336 46 F C -1.088 174.711 175.800 -0.001 0.000 1.123 46 F CA -0.948 57.051 58.000 -0.001 0.000 0.964 46 F CB 0.640 39.585 39.000 -0.091 0.000 1.136 46 F HN 0.279 nan 8.300 nan 0.000 0.447 47 I N 5.961 126.374 120.570 -0.261 0.000 2.354 47 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 47 I C 0.810 176.849 176.117 -0.129 0.000 1.007 47 I CA -0.487 60.766 61.300 -0.079 0.000 1.167 47 I CB 0.633 38.587 38.000 -0.076 0.000 1.320 47 I HN 0.723 nan 8.210 nan 0.000 0.458 48 G N 4.582 113.497 108.800 0.191 0.000 2.559 48 G HA2 0.309 4.269 3.960 -0.000 0.000 0.235 48 G HA3 0.309 4.269 3.960 -0.000 0.000 0.235 48 G C 0.455 175.435 174.900 0.133 0.000 1.266 48 G CA -0.267 44.996 45.100 0.272 0.000 0.847 48 G HN 0.861 nan 8.290 nan 0.000 0.583 49 A N 1.641 124.568 122.820 0.178 0.000 2.598 49 A HA 0.256 4.576 4.320 -0.000 0.000 0.239 49 A C 1.512 179.165 177.584 0.116 0.000 1.032 49 A CA 0.898 53.028 52.037 0.155 0.000 0.760 49 A CB -0.226 18.905 19.000 0.218 0.000 0.946 49 A HN 1.146 nan 8.150 nan 0.000 0.512 50 R N 0.463 121.017 120.500 0.090 0.000 4.000 50 R HA -0.160 4.180 4.340 -0.000 0.000 0.362 50 R C 0.516 176.840 176.300 0.041 0.000 1.183 50 R CA 0.843 56.980 56.100 0.061 0.000 1.011 50 R CB -2.406 27.935 30.300 0.067 0.000 1.501 50 R HN 0.710 nan 8.270 nan 0.000 0.553 51 S N 0.183 115.906 115.700 0.038 0.000 2.606 51 S HA 0.412 4.882 4.470 -0.000 0.000 0.257 51 S C 0.640 175.235 174.600 -0.009 0.000 1.327 51 S CA 0.048 58.262 58.200 0.025 0.000 0.984 51 S CB 0.784 64.001 63.200 0.029 0.000 0.941 51 S HN 0.225 nan 8.310 nan 0.000 0.576 52 I N 1.895 122.449 120.570 -0.028 0.000 2.497 52 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 52 I C -1.089 174.970 176.117 -0.096 0.000 1.060 52 I CA -0.232 61.019 61.300 -0.081 0.000 1.071 52 I CB 1.125 39.059 38.000 -0.109 0.000 1.216 52 I HN 0.268 nan 8.210 nan 0.000 0.442 53 L N 5.022 126.182 121.223 -0.106 0.000 2.325 53 L HA 0.691 5.031 4.340 -0.000 0.000 0.278 53 L C 0.979 177.756 176.870 -0.154 0.000 1.023 53 L CA -0.640 54.140 54.840 -0.100 0.000 0.811 53 L CB 1.683 43.705 42.059 -0.061 0.000 1.249 53 L HN 0.910 nan 8.230 nan 0.000 0.431 54 G N 1.300 110.009 108.800 -0.152 0.000 2.149 54 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 54 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 54 G C 0.044 174.746 174.900 -0.331 0.000 1.018 54 G CA 0.057 45.053 45.100 -0.173 0.000 0.728 54 G HN 0.755 nan 8.290 nan 0.000 0.508 55 E N 0.214 120.161 120.200 -0.422 0.000 2.502 55 E HA 0.249 4.599 4.350 -0.000 0.000 0.261 55 E C 0.544 176.715 176.600 -0.716 0.000 0.974 55 E CA -0.305 55.676 56.400 -0.697 0.000 0.936 55 E CB 0.006 29.221 29.700 -0.808 0.000 0.926 55 E HN 0.316 nan 8.360 nan 0.000 0.459 56 Y N 3.552 123.524 120.300 -0.547 0.000 2.810 56 Y HA 0.007 4.557 4.550 -0.000 0.000 0.332 56 Y C 0.412 176.158 175.900 -0.258 0.000 1.243 56 Y CA 0.210 58.028 58.100 -0.471 0.000 1.537 56 Y CB -0.144 37.859 38.460 -0.762 0.000 1.265 56 Y HN 0.436 nan 8.280 nan 0.000 0.572 57 L N 2.375 123.641 121.223 0.072 0.000 2.454 57 L HA 0.199 4.539 4.340 -0.000 0.000 0.256 57 L C 1.350 178.377 176.870 0.263 0.000 1.136 57 L CA -0.038 54.873 54.840 0.119 0.000 0.804 57 L CB 0.648 42.583 42.059 -0.206 0.000 1.181 57 L HN 0.535 nan 8.230 nan 0.000 0.469 58 V N 1.089 121.163 119.914 0.266 0.000 2.469 58 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 58 V C 1.856 178.123 176.094 0.289 0.000 1.064 58 V CA 1.901 64.407 62.300 0.343 0.000 1.066 58 V CB -0.727 31.210 31.823 0.190 0.000 0.667 58 V HN 1.074 nan 8.190 nan 0.000 0.461 59 D N -0.412 120.094 120.400 0.176 0.000 2.182 59 D HA -0.301 4.339 4.640 -0.000 0.000 0.201 59 D C 1.978 178.331 176.300 0.088 0.000 0.986 59 D CA 1.462 55.542 54.000 0.135 0.000 0.847 59 D CB -0.756 40.140 40.800 0.160 0.000 0.942 59 D HN 0.473 nan 8.370 nan 0.000 0.467 60 F N 1.162 121.067 119.950 -0.074 0.000 2.065 60 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 60 F C 1.841 177.424 175.800 -0.361 0.000 1.112 60 F CA 1.440 59.252 58.000 -0.314 0.000 1.212 60 F CB -0.699 37.891 39.000 -0.684 0.000 0.975 60 F HN -0.138 nan 8.300 nan 0.000 0.476 61 Y N 0.893 121.168 120.300 -0.041 0.000 2.556 61 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 61 Y C 2.268 178.055 175.900 -0.189 0.000 1.149 61 Y CA 1.093 59.118 58.100 -0.125 0.000 1.329 61 Y CB -1.275 37.232 38.460 0.078 0.000 0.975 61 Y HN 0.190 nan 8.280 nan 0.000 0.561 62 N N 0.549 119.209 118.700 -0.066 0.000 2.043 62 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 62 N C 0.744 176.171 175.510 -0.138 0.000 1.037 62 N CA 1.983 54.994 53.050 -0.065 0.000 0.851 62 N CB -0.334 38.124 38.487 -0.048 0.000 1.027 62 N HN 0.580 nan 8.380 nan 0.000 0.422 63 D N -1.888 118.362 120.400 -0.250 0.000 2.582 63 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 63 D C -0.413 175.638 176.300 -0.415 0.000 1.334 63 D CA -0.351 53.498 54.000 -0.251 0.000 0.805 63 D CB -0.161 40.531 40.800 -0.180 0.000 1.087 63 D HN -0.036 nan 8.370 nan 0.000 0.499 64 R N -0.240 119.796 120.500 -0.774 0.000 3.416 64 R HA -0.173 4.167 4.340 -0.000 0.000 0.263 64 R C -0.842 174.947 176.300 -0.851 0.000 1.053 64 R CA 0.487 55.832 56.100 -1.258 0.000 0.705 64 R CB -1.908 28.029 30.300 -0.606 0.000 1.124 64 R HN 0.391 nan 8.270 nan 0.000 0.444 65 I N 0.306 120.457 120.570 -0.698 0.000 2.418 65 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 65 I C 0.050 176.095 176.117 -0.120 0.000 1.008 65 I CA -0.871 60.270 61.300 -0.265 0.000 1.104 65 I CB 1.629 39.533 38.000 -0.161 0.000 1.264 65 I HN 0.010 nan 8.210 nan 0.000 0.438 66 N N 5.790 124.577 118.700 0.145 0.000 2.431 66 N HA 0.144 4.884 4.740 -0.000 0.000 0.265 66 N C -0.639 174.964 175.510 0.154 0.000 1.184 66 N CA -0.023 53.203 53.050 0.293 0.000 0.943 66 N CB 0.437 39.124 38.487 0.333 0.000 1.080 66 N HN 0.282 nan 8.380 nan 0.000 0.477 67 K N 1.650 122.153 120.400 0.172 0.000 2.090 67 K HA 0.247 4.566 4.320 -0.000 0.000 0.250 67 K C 0.134 176.687 176.600 -0.079 0.000 1.004 67 K CA -0.437 55.867 56.287 0.028 0.000 0.919 67 K CB 0.576 33.084 32.500 0.012 0.000 1.045 67 K HN 0.318 nan 8.250 nan 0.000 0.471 68 K N 2.390 122.647 120.400 -0.239 0.000 2.349 68 K HA 0.056 4.376 4.320 -0.000 0.000 0.289 68 K C -0.904 175.417 176.600 -0.465 0.000 1.064 68 K CA -0.011 56.142 56.287 -0.223 0.000 0.947 68 K CB 0.153 32.571 32.500 -0.137 0.000 1.007 68 K HN 0.582 nan 8.250 nan 0.000 0.478 69 H N 5.035 124.122 119.070 0.028 0.000 2.699 69 H HA 0.202 4.758 4.556 -0.000 0.000 0.256 69 H C -2.561 172.774 175.328 0.011 0.000 1.376 69 H CA -1.952 54.111 56.048 0.026 0.000 1.549 69 H CB 1.181 30.967 29.762 0.040 0.000 1.686 69 H HN 0.478 nan 8.280 nan 0.000 0.550 70 P HA -0.045 nan 4.420 nan 0.000 0.264 70 P C -0.104 177.221 177.300 0.042 0.000 1.193 70 P CA -0.227 62.903 63.100 0.049 0.000 0.763 70 P CB 0.753 32.473 31.700 0.032 0.000 0.810 71 L N 5.373 126.611 121.223 0.025 0.000 2.322 71 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 71 L C -1.130 175.734 176.870 -0.010 0.000 1.014 71 L CA -0.387 54.450 54.840 -0.004 0.000 0.815 71 L CB 0.960 43.008 42.059 -0.018 0.000 1.247 71 L HN 0.177 nan 8.230 nan 0.000 0.421 72 I N 5.646 126.183 120.570 -0.054 0.000 2.608 72 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 72 I C -0.734 175.289 176.117 -0.157 0.000 1.049 72 I CA -0.158 61.080 61.300 -0.104 0.000 1.063 72 I CB 2.084 40.010 38.000 -0.122 0.000 1.248 72 I HN 0.483 nan 8.210 nan 0.000 0.424 73 I N 3.884 124.345 120.570 -0.183 0.000 2.512 73 I HA 0.464 4.633 4.170 -0.000 0.000 0.287 73 I C 0.637 176.650 176.117 -0.173 0.000 1.069 73 I CA -0.475 60.720 61.300 -0.175 0.000 1.056 73 I CB 1.918 39.852 38.000 -0.110 0.000 1.229 73 I HN 0.710 nan 8.210 nan 0.000 0.429 74 G N 4.547 113.252 108.800 -0.159 0.000 2.631 74 G HA2 0.198 4.158 3.960 -0.000 0.000 0.271 74 G HA3 0.198 4.158 3.960 -0.000 0.000 0.271 74 G C -0.173 174.683 174.900 -0.072 0.000 1.302 74 G CA -0.408 44.617 45.100 -0.125 0.000 1.002 74 G HN 0.662 nan 8.290 nan 0.000 0.519 75 E N -0.512 119.657 120.200 -0.052 0.000 2.390 75 E HA 0.111 4.461 4.350 -0.000 0.000 0.261 75 E C -0.047 176.552 176.600 -0.001 0.000 1.076 75 E CA 0.048 56.435 56.400 -0.021 0.000 0.905 75 E CB 0.388 30.078 29.700 -0.015 0.000 0.984 75 E HN 0.500 nan 8.360 nan 0.000 0.427 76 N N -0.181 118.528 118.700 0.015 0.000 2.727 76 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 76 N C -0.971 174.554 175.510 0.026 0.000 1.048 76 N CA 0.469 53.532 53.050 0.021 0.000 0.714 76 N CB -0.892 37.597 38.487 0.003 0.000 0.959 76 N HN 0.578 nan 8.380 nan 0.000 0.544 77 A N 0.086 122.940 122.820 0.057 0.000 2.407 77 A HA 0.487 4.806 4.320 -0.000 0.000 0.248 77 A C 0.463 178.086 177.584 0.064 0.000 1.082 77 A CA -0.050 52.042 52.037 0.091 0.000 0.785 77 A CB 0.522 19.617 19.000 0.157 0.000 1.020 77 A HN 0.393 nan 8.150 nan 0.000 0.489 78 L N 3.434 124.643 121.223 -0.023 0.000 2.457 78 L HA 0.456 4.796 4.340 -0.000 0.000 0.252 78 L C -1.239 175.547 176.870 -0.140 0.000 1.132 78 L CA -0.288 54.500 54.840 -0.087 0.000 0.938 78 L CB 0.071 42.011 42.059 -0.198 0.000 1.246 78 L HN 0.659 nan 8.230 nan 0.000 0.476 79 I N 3.610 124.193 120.570 0.023 0.000 2.304 79 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 79 I C 0.646 176.784 176.117 0.035 0.000 1.018 79 I CA -0.345 60.954 61.300 -0.002 0.000 1.260 79 I CB 1.030 39.101 38.000 0.118 0.000 1.390 79 I HN 0.545 nan 8.210 nan 0.000 0.475 80 R N 2.809 123.224 120.500 -0.141 0.000 2.584 80 R HA 0.279 4.619 4.340 -0.000 0.000 0.253 80 R C 0.394 176.662 176.300 -0.053 0.000 1.251 80 R CA -0.481 55.501 56.100 -0.196 0.000 1.129 80 R CB 0.402 30.341 30.300 -0.600 0.000 1.239 80 R HN 0.655 nan 8.270 nan 0.000 0.595 81 T N -0.733 113.834 114.554 0.022 0.000 2.932 81 T HA -0.001 4.349 4.350 -0.000 0.000 0.312 81 T C 0.080 174.854 174.700 0.123 0.000 1.071 81 T CA -0.237 61.962 62.100 0.166 0.000 1.128 81 T CB 0.326 69.364 68.868 0.283 0.000 0.984 81 T HN 0.652 nan 8.240 nan 0.000 0.549 82 E N 0.330 120.593 120.200 0.104 0.000 2.403 82 E HA -0.230 4.120 4.350 -0.000 0.000 0.241 82 E C -0.170 176.467 176.600 0.062 0.000 1.201 82 E CA 0.524 56.971 56.400 0.078 0.000 0.721 82 E CB -1.850 27.902 29.700 0.087 0.000 1.245 82 E HN 0.745 nan 8.360 nan 0.000 0.392 83 N N -0.107 118.624 118.700 0.051 0.000 2.530 83 N HA 0.333 5.073 4.740 -0.000 0.000 0.277 83 N C -0.692 174.848 175.510 0.050 0.000 1.168 83 N CA -0.328 52.753 53.050 0.051 0.000 0.979 83 N CB 1.321 39.843 38.487 0.058 0.000 1.141 83 N HN -0.147 nan 8.380 nan 0.000 0.459 84 V N 3.746 123.700 119.914 0.067 0.000 2.407 84 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 84 V C -0.268 175.893 176.094 0.113 0.000 1.018 84 V CA -0.498 61.842 62.300 0.068 0.000 0.842 84 V CB 1.130 33.013 31.823 0.099 0.000 0.996 84 V HN 0.503 nan 8.190 nan 0.000 0.426 85 I N 5.206 125.817 120.570 0.068 0.000 2.439 85 I HA 0.436 4.606 4.170 -0.000 0.000 0.285 85 I C -0.518 175.649 176.117 0.084 0.000 1.021 85 I CA -0.645 60.713 61.300 0.098 0.000 1.091 85 I CB 1.407 39.427 38.000 0.034 0.000 1.242 85 I HN 0.456 nan 8.210 nan 0.000 0.439 86 Y N 3.496 123.763 120.300 -0.055 0.000 2.335 86 Y HA 0.278 4.828 4.550 0.000 0.000 0.348 86 Y C 1.593 177.458 175.900 -0.057 0.000 1.280 86 Y CA -0.002 58.063 58.100 -0.057 0.000 1.504 86 Y CB 0.708 39.141 38.460 -0.045 0.000 1.366 86 Y HN 0.649 nan 8.280 nan 0.000 0.621 87 G N -0.315 108.529 108.800 0.074 0.000 2.611 87 G HA2 0.099 4.059 3.960 -0.000 0.000 0.273 87 G HA3 0.099 4.059 3.960 -0.000 0.000 0.273 87 G C -0.474 174.472 174.900 0.077 0.000 1.305 87 G CA -0.243 44.899 45.100 0.070 0.000 1.010 87 G HN 0.835 nan 8.290 nan 0.000 0.509 88 D N -1.206 119.252 120.400 0.096 0.000 2.737 88 D HA -0.127 4.513 4.640 -0.000 0.000 0.233 88 D C 0.352 176.650 176.300 -0.002 0.000 1.155 88 D CA 1.655 55.692 54.000 0.062 0.000 0.667 88 D CB -1.203 39.649 40.800 0.086 0.000 1.060 88 D HN 0.342 nan 8.370 nan 0.000 0.427 89 T N -0.249 114.296 114.554 -0.015 0.000 2.903 89 T HA 0.745 5.095 4.350 -0.000 0.000 0.299 89 T C 0.230 174.878 174.700 -0.086 0.000 1.093 89 T CA -0.558 61.507 62.100 -0.059 0.000 1.002 89 T CB 2.063 70.895 68.868 -0.059 0.000 1.127 89 T HN -0.011 nan 8.240 nan 0.000 0.488 90 I N 2.619 123.116 120.570 -0.122 0.000 2.533 90 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 90 I C -0.954 175.027 176.117 -0.227 0.000 1.056 90 I CA -0.820 60.391 61.300 -0.148 0.000 1.057 90 I CB 1.968 39.903 38.000 -0.109 0.000 1.240 90 I HN 0.417 nan 8.210 nan 0.000 0.423 91 I N 4.232 124.636 120.570 -0.276 0.000 2.465 91 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 91 I C 0.792 176.732 176.117 -0.296 0.000 1.014 91 I CA -0.422 60.639 61.300 -0.399 0.000 1.093 91 I CB 2.037 39.634 38.000 -0.671 0.000 1.267 91 I HN 0.667 nan 8.210 nan 0.000 0.431 92 G N 4.090 112.737 108.800 -0.255 0.000 2.489 92 G HA2 0.163 4.123 3.960 -0.000 0.000 0.271 92 G HA3 0.163 4.123 3.960 -0.000 0.000 0.271 92 G C -0.423 174.406 174.900 -0.119 0.000 1.427 92 G CA -0.396 44.606 45.100 -0.163 0.000 1.057 92 G HN 0.549 nan 8.290 nan 0.000 0.532 93 D N -0.637 119.712 120.400 -0.084 0.000 2.313 93 D HA 0.152 4.792 4.640 -0.000 0.000 0.247 93 D C 0.384 176.655 176.300 -0.048 0.000 1.094 93 D CA 0.087 54.055 54.000 -0.054 0.000 0.925 93 D CB 0.611 41.384 40.800 -0.045 0.000 1.188 93 D HN 0.511 nan 8.370 nan 0.000 0.430 94 N N -0.671 118.015 118.700 -0.025 0.000 2.747 94 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 94 N C -0.448 175.044 175.510 -0.029 0.000 1.107 94 N CA -0.004 53.018 53.050 -0.047 0.000 0.707 94 N CB -1.284 37.144 38.487 -0.099 0.000 1.054 94 N HN 0.315 nan 8.380 nan 0.000 0.555 95 F N 1.777 121.638 119.950 -0.150 0.000 2.450 95 F HA 0.349 4.876 4.527 -0.000 0.000 0.339 95 F C 0.543 176.254 175.800 -0.148 0.000 1.146 95 F CA 0.158 58.061 58.000 -0.162 0.000 1.267 95 F CB 0.724 39.642 39.000 -0.136 0.000 1.178 95 F HN 0.075 nan 8.300 nan 0.000 0.585 96 Q N 2.927 122.258 119.800 -0.782 0.000 2.315 96 Q HA 0.461 4.800 4.340 -0.000 0.000 0.273 96 Q C -1.334 174.143 176.000 -0.873 0.000 1.053 96 Q CA -0.708 54.693 55.803 -0.670 0.000 0.817 96 Q CB 2.308 30.805 28.738 -0.402 0.000 1.326 96 Q HN 0.890 nan 8.270 nan 0.000 0.423 97 T N -1.021 113.136 114.554 -0.662 0.000 2.838 97 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 97 T C 0.139 174.597 174.700 -0.403 0.000 1.113 97 T CA -0.385 61.387 62.100 -0.547 0.000 1.008 97 T CB 1.602 70.185 68.868 -0.475 0.000 1.259 97 T HN 0.585 nan 8.240 nan 0.000 0.520 98 G N -0.867 107.736 108.800 -0.328 0.000 2.702 98 G HA2 0.548 4.508 3.960 -0.000 0.000 0.254 98 G HA3 0.548 4.508 3.960 -0.000 0.000 0.254 98 G C -0.647 174.036 174.900 -0.363 0.000 1.380 98 G CA -0.835 44.073 45.100 -0.320 0.000 1.042 98 G HN 0.866 nan 8.290 nan 0.000 0.557 99 H N 0.092 119.133 119.070 -0.049 0.000 2.511 99 H HA 0.215 4.771 4.556 -0.000 0.000 0.346 99 H C -0.098 175.228 175.328 -0.004 0.000 1.128 99 H CA 0.076 56.114 56.048 -0.017 0.000 1.342 99 H CB 0.975 30.733 29.762 -0.006 0.000 1.470 99 H HN 0.516 nan 8.280 nan 0.000 0.546 100 K N 0.329 120.793 120.400 0.108 0.000 3.148 100 K HA -0.144 4.176 4.320 -0.000 0.000 0.267 100 K C -0.660 175.972 176.600 0.053 0.000 0.996 100 K CA -0.037 56.297 56.287 0.079 0.000 0.737 100 K CB -1.409 31.144 32.500 0.088 0.000 1.308 100 K HN 0.193 nan 8.250 nan 0.000 0.470 101 V N 0.838 120.772 119.914 0.032 0.000 2.644 101 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 101 V C 0.724 176.849 176.094 0.053 0.000 1.053 101 V CA -0.260 62.057 62.300 0.028 0.000 0.987 101 V CB 1.989 33.812 31.823 -0.001 0.000 1.006 101 V HN 0.299 nan 8.190 nan 0.000 0.472 102 T N 5.379 119.963 114.554 0.051 0.000 2.824 102 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 102 T C -0.529 174.192 174.700 0.036 0.000 0.993 102 T CA -0.181 61.960 62.100 0.068 0.000 0.967 102 T CB 1.061 69.972 68.868 0.072 0.000 0.960 102 T HN 0.390 nan 8.240 nan 0.000 0.441 103 I N 2.736 123.340 120.570 0.056 0.000 2.468 103 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 103 I C 0.523 176.619 176.117 -0.036 0.000 1.039 103 I CA -0.895 60.401 61.300 -0.006 0.000 1.074 103 I CB 1.865 39.864 38.000 -0.001 0.000 1.228 103 I HN 0.347 nan 8.210 nan 0.000 0.436 104 R N 3.828 124.208 120.500 -0.200 0.000 2.668 104 R HA 0.223 4.563 4.340 -0.000 0.000 0.268 104 R C 0.289 176.500 176.300 -0.148 0.000 1.232 104 R CA -0.646 55.204 56.100 -0.417 0.000 1.166 104 R CB 0.589 30.604 30.300 -0.476 0.000 1.179 104 R HN 0.603 nan 8.270 nan 0.000 0.606 105 E N 1.230 121.356 120.200 -0.124 0.000 2.371 105 E HA -0.074 4.276 4.350 -0.000 0.000 0.257 105 E C -0.480 176.044 176.600 -0.128 0.000 1.134 105 E CA -0.349 56.037 56.400 -0.024 0.000 0.919 105 E CB 0.383 30.090 29.700 0.010 0.000 1.025 105 E HN 0.536 nan 8.360 nan 0.000 0.438 106 N N -0.061 118.546 118.700 -0.156 0.000 2.725 106 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 106 N C -1.025 174.356 175.510 -0.215 0.000 1.103 106 N CA 1.290 54.173 53.050 -0.278 0.000 0.707 106 N CB -1.478 36.575 38.487 -0.724 0.000 1.043 106 N HN 0.535 nan 8.380 nan 0.000 0.553 107 T N 0.682 115.158 114.554 -0.129 0.000 2.888 107 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 107 T C 0.299 174.930 174.700 -0.115 0.000 1.017 107 T CA -0.579 61.456 62.100 -0.108 0.000 1.022 107 T CB 2.662 71.459 68.868 -0.119 0.000 1.013 107 T HN 0.171 nan 8.240 nan 0.000 0.465 108 K N 3.215 123.541 120.400 -0.124 0.000 2.426 108 K HA 0.634 4.954 4.320 -0.000 0.000 0.254 108 K C -1.425 174.964 176.600 -0.352 0.000 0.936 108 K CA -0.623 55.556 56.287 -0.181 0.000 0.801 108 K CB 0.881 33.340 32.500 -0.069 0.000 1.139 108 K HN 0.527 nan 8.250 nan 0.000 0.424 109 I N 3.829 124.196 120.570 -0.338 0.000 2.436 109 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 109 I C 0.859 176.781 176.117 -0.324 0.000 1.010 109 I CA -0.905 60.174 61.300 -0.368 0.000 1.098 109 I CB 1.967 39.743 38.000 -0.374 0.000 1.266 109 I HN 0.870 nan 8.210 nan 0.000 0.434 110 G N 5.405 114.015 108.800 -0.316 0.000 2.580 110 G HA2 0.176 4.136 3.960 -0.000 0.000 0.225 110 G HA3 0.176 4.136 3.960 -0.000 0.000 0.225 110 G C -0.095 174.694 174.900 -0.185 0.000 1.521 110 G CA -0.430 44.538 45.100 -0.219 0.000 1.068 110 G HN 0.599 nan 8.290 nan 0.000 0.564 111 N N 0.645 119.244 118.700 -0.169 0.000 2.430 111 N HA 0.223 4.963 4.740 -0.000 0.000 0.298 111 N C -0.195 175.110 175.510 -0.342 0.000 1.130 111 N CA -0.536 52.400 53.050 -0.190 0.000 0.894 111 N CB 1.250 39.654 38.487 -0.138 0.000 1.209 111 N HN 0.554 nan 8.380 nan 0.000 0.503 112 N N -0.745 117.746 118.700 -0.349 0.000 2.754 112 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 112 N C -1.029 174.195 175.510 -0.477 0.000 1.093 112 N CA 0.355 53.070 53.050 -0.559 0.000 0.699 112 N CB -0.895 36.849 38.487 -1.239 0.000 1.016 112 N HN 0.207 nan 8.380 nan 0.000 0.552 113 V N 0.759 120.525 119.914 -0.247 0.000 2.617 113 V HA 0.375 4.494 4.120 -0.000 0.000 0.298 113 V C 0.484 176.468 176.094 -0.183 0.000 1.048 113 V CA -0.204 61.987 62.300 -0.180 0.000 0.964 113 V CB 2.174 33.962 31.823 -0.058 0.000 1.004 113 V HN -0.000 nan 8.190 nan 0.000 0.466 114 K N 4.962 125.205 120.400 -0.262 0.000 2.397 114 K HA 0.662 4.982 4.320 -0.000 0.000 0.253 114 K C -1.434 174.982 176.600 -0.306 0.000 0.932 114 K CA -0.548 55.531 56.287 -0.346 0.000 0.795 114 K CB 2.727 35.014 32.500 -0.355 0.000 1.159 114 K HN 0.467 nan 8.250 nan 0.000 0.424 115 I N 1.845 122.208 120.570 -0.344 0.000 2.468 115 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 115 I C 0.610 176.579 176.117 -0.246 0.000 1.038 115 I CA -0.745 60.416 61.300 -0.231 0.000 1.083 115 I CB 1.892 39.825 38.000 -0.112 0.000 1.223 115 I HN 0.693 nan 8.210 nan 0.000 0.443 116 G N 3.666 112.335 108.800 -0.219 0.000 2.651 116 G HA2 0.200 4.160 3.960 -0.000 0.000 0.260 116 G HA3 0.200 4.160 3.960 -0.000 0.000 0.260 116 G C 0.059 174.901 174.900 -0.096 0.000 1.216 116 G CA -0.229 44.752 45.100 -0.199 0.000 0.913 116 G HN 0.506 nan 8.290 nan 0.000 0.535 117 T N 0.940 115.462 114.554 -0.053 0.000 2.849 117 T HA 0.045 4.395 4.350 -0.000 0.000 0.289 117 T C 1.450 176.173 174.700 0.039 0.000 1.010 117 T CA 0.974 63.087 62.100 0.021 0.000 1.161 117 T CB -0.048 68.874 68.868 0.090 0.000 0.989 117 T HN 0.653 nan 8.240 nan 0.000 0.523 118 L N 1.224 122.470 121.223 0.039 0.000 5.174 118 L HA -0.224 4.116 4.340 -0.000 0.000 0.420 118 L C 1.081 177.966 176.870 0.025 0.000 0.973 118 L CA 0.182 55.044 54.840 0.036 0.000 1.381 118 L CB -1.755 40.325 42.059 0.035 0.000 1.819 118 L HN 0.615 nan 8.230 nan 0.000 0.645 119 S N 0.520 116.227 115.700 0.013 0.000 2.558 119 S HA 0.165 4.635 4.470 -0.000 0.000 0.288 119 S C 0.246 174.850 174.600 0.007 0.000 1.318 119 S CA 0.263 58.467 58.200 0.006 0.000 1.056 119 S CB 0.904 64.093 63.200 -0.018 0.000 0.853 119 S HN 0.287 nan 8.310 nan 0.000 0.505 120 D N 2.279 122.679 120.400 -0.000 0.000 2.505 120 D HA 0.274 4.914 4.640 -0.000 0.000 0.250 120 D C -1.005 175.198 176.300 -0.161 0.000 1.164 120 D CA -0.554 53.435 54.000 -0.018 0.000 0.870 120 D CB 0.392 41.252 40.800 0.100 0.000 1.160 120 D HN 0.132 nan 8.370 nan 0.000 0.549 121 I N 3.426 123.908 120.570 -0.146 0.000 2.321 121 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 121 I C 0.973 176.964 176.117 -0.210 0.000 0.998 121 I CA -0.674 60.502 61.300 -0.206 0.000 1.227 121 I CB 0.924 38.843 38.000 -0.134 0.000 1.368 121 I HN 0.340 nan 8.210 nan 0.000 0.466 122 Q N 4.293 123.921 119.800 -0.287 0.000 2.272 122 Q HA 0.203 4.543 4.340 -0.000 0.000 0.192 122 Q C -0.074 175.831 176.000 -0.158 0.000 1.059 122 Q CA -0.348 55.329 55.803 -0.210 0.000 1.084 122 Q CB 0.536 29.113 28.738 -0.269 0.000 1.139 122 Q HN 0.706 nan 8.270 nan 0.000 0.593 123 H N -2.613 116.390 119.070 -0.113 0.000 2.603 123 H HA 0.235 4.791 4.556 -0.000 0.000 0.370 123 H C -0.647 174.707 175.328 0.042 0.000 1.225 123 H CA -0.411 55.589 56.048 -0.080 0.000 1.410 123 H CB 0.065 29.815 29.762 -0.020 0.000 1.495 123 H HN 0.612 nan 8.280 nan 0.000 0.602 124 H N -1.751 117.326 119.070 0.010 0.000 2.592 124 H HA -0.101 4.455 4.556 -0.000 0.000 0.323 124 H C -1.180 174.104 175.328 -0.072 0.000 1.117 124 H CA 0.689 56.725 56.048 -0.020 0.000 1.120 124 H CB -1.635 28.123 29.762 -0.006 0.000 1.561 124 H HN 0.411 nan 8.280 nan 0.000 0.409 125 V N 0.692 120.606 119.914 -0.001 0.000 2.864 125 V HA 0.430 4.550 4.120 -0.000 0.000 0.314 125 V C -0.387 175.727 176.094 0.033 0.000 1.073 125 V CA -0.915 61.377 62.300 -0.013 0.000 0.956 125 V CB 2.104 33.871 31.823 -0.093 0.000 1.023 125 V HN 0.349 nan 8.190 nan 0.000 0.435 126 Y N 4.192 124.463 120.300 -0.047 0.000 2.350 126 Y HA 0.769 5.319 4.550 -0.000 0.000 0.338 126 Y C -0.824 175.048 175.900 -0.048 0.000 0.961 126 Y CA -0.684 57.390 58.100 -0.043 0.000 1.100 126 Y CB 1.442 39.889 38.460 -0.022 0.000 1.179 126 Y HN 0.534 nan 8.280 nan 0.000 0.454 127 I N 6.151 126.223 120.570 -0.830 0.000 2.466 127 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 127 I C 0.592 176.205 176.117 -0.840 0.000 1.026 127 I CA -0.674 60.297 61.300 -0.549 0.000 1.078 127 I CB 1.982 39.799 38.000 -0.305 0.000 1.249 127 I HN 0.855 nan 8.210 nan 0.000 0.429 128 G N 4.963 113.517 108.800 -0.411 0.000 2.514 128 G HA2 0.226 4.186 3.960 -0.000 0.000 0.245 128 G HA3 0.226 4.186 3.960 -0.000 0.000 0.245 128 G C -0.184 174.597 174.900 -0.199 0.000 1.488 128 G CA -0.493 44.491 45.100 -0.193 0.000 1.063 128 G HN 0.580 nan 8.290 nan 0.000 0.557 129 N N -1.226 117.384 118.700 -0.150 0.000 2.492 129 N HA 0.241 4.981 4.740 -0.000 0.000 0.289 129 N C -0.750 174.587 175.510 -0.288 0.000 1.133 129 N CA -0.405 52.527 53.050 -0.196 0.000 0.961 129 N CB 1.113 39.564 38.487 -0.061 0.000 1.186 129 N HN 0.499 nan 8.380 nan 0.000 0.493 130 Y N -1.716 118.367 120.300 -0.360 0.000 3.589 130 Y HA -0.231 4.319 4.550 -0.000 0.000 0.218 130 Y C -0.250 175.434 175.900 -0.359 0.000 1.234 130 Y CA -0.009 57.868 58.100 -0.372 0.000 1.576 130 Y CB -1.476 36.616 38.460 -0.613 0.000 1.487 130 Y HN 0.197 nan 8.280 nan 0.000 0.616 131 V N 0.858 120.626 119.914 -0.243 0.000 2.481 131 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 131 V C 0.254 176.130 176.094 -0.363 0.000 1.042 131 V CA -0.604 61.547 62.300 -0.250 0.000 0.928 131 V CB 1.837 33.550 31.823 -0.184 0.000 0.986 131 V HN 0.304 nan 8.190 nan 0.000 0.462 132 N N 4.338 122.715 118.700 -0.539 0.000 2.479 132 N HA 0.566 5.306 4.740 -0.000 0.000 0.261 132 N C -1.056 174.201 175.510 -0.422 0.000 0.979 132 N CA -0.295 52.372 53.050 -0.637 0.000 0.930 132 N CB 1.255 38.985 38.487 -1.261 0.000 1.172 132 N HN 0.555 nan 8.380 nan 0.000 0.499 133 I N 2.183 122.578 120.570 -0.292 0.000 2.382 133 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 133 I C 0.540 176.566 176.117 -0.152 0.000 1.002 133 I CA -0.686 60.509 61.300 -0.176 0.000 1.135 133 I CB 0.785 38.711 38.000 -0.124 0.000 1.288 133 I HN 0.535 nan 8.210 nan 0.000 0.448 134 H N 3.744 122.711 119.070 -0.171 0.000 2.103 134 H HA 0.316 4.872 4.556 0.000 0.000 0.293 134 H C 0.158 175.479 175.328 -0.012 0.000 1.724 134 H CA -0.004 55.989 56.048 -0.090 0.000 1.448 134 H CB 1.007 30.734 29.762 -0.058 0.000 1.742 134 H HN 0.402 nan 8.280 nan 0.000 0.661 135 S N 1.244 117.159 115.700 0.358 0.000 2.549 135 S HA -0.073 4.396 4.470 -0.000 0.000 0.279 135 S C 0.524 175.234 174.600 0.182 0.000 1.321 135 S CA -0.047 58.292 58.200 0.231 0.000 1.054 135 S CB -0.007 63.375 63.200 0.304 0.000 0.899 135 S HN 0.676 nan 8.310 nan 0.000 0.497 136 N N 1.447 120.191 118.700 0.073 0.000 2.705 136 N HA -0.170 4.570 4.740 -0.000 0.000 0.255 136 N C -0.856 174.650 175.510 -0.007 0.000 1.008 136 N CA 0.331 53.363 53.050 -0.030 0.000 0.742 136 N CB -1.320 37.031 38.487 -0.227 0.000 0.906 136 N HN 0.307 nan 8.380 nan 0.000 0.541 137 V N 1.658 121.603 119.914 0.052 0.000 2.539 137 V HA 0.485 4.605 4.120 -0.000 0.000 0.292 137 V C 0.300 176.453 176.094 0.098 0.000 1.045 137 V CA -0.694 61.656 62.300 0.083 0.000 0.945 137 V CB 1.131 32.990 31.823 0.061 0.000 0.993 137 V HN 0.284 nan 8.190 nan 0.000 0.464 138 F N 5.149 125.097 119.950 -0.003 0.000 2.404 138 F HA 0.641 5.168 4.527 -0.000 0.000 0.354 138 F C -0.321 175.478 175.800 -0.002 0.000 1.122 138 F CA -0.474 57.520 58.000 -0.009 0.000 1.080 138 F CB 1.325 40.319 39.000 -0.011 0.000 1.131 138 F HN 0.208 nan 8.300 nan 0.000 0.471 139 V N 6.922 126.306 119.914 -0.883 0.000 2.304 139 V HA 0.470 4.590 4.120 -0.000 0.000 0.278 139 V C 0.635 176.189 176.094 -0.899 0.000 1.018 139 V CA -0.637 61.290 62.300 -0.622 0.000 0.814 139 V CB 0.762 32.399 31.823 -0.309 0.000 1.021 139 V HN 0.986 nan 8.190 nan 0.000 0.440 140 G N 3.718 112.112 108.800 -0.677 0.000 2.539 140 G HA2 0.393 4.353 3.960 -0.000 0.000 0.258 140 G HA3 0.393 4.353 3.960 -0.000 0.000 0.258 140 G C 0.103 174.864 174.900 -0.231 0.000 1.202 140 G CA -0.463 44.422 45.100 -0.358 0.000 0.851 140 G HN 0.847 nan 8.290 nan 0.000 0.556 141 E N 0.138 120.187 120.200 -0.252 0.000 2.459 141 E HA 0.045 4.395 4.350 -0.000 0.000 0.264 141 E C -0.133 176.379 176.600 -0.146 0.000 1.055 141 E CA 0.355 56.562 56.400 -0.321 0.000 0.957 141 E CB 0.404 29.745 29.700 -0.598 0.000 0.952 141 E HN 0.612 nan 8.360 nan 0.000 0.448 142 K N -0.659 119.687 120.400 -0.090 0.000 3.500 142 K HA -0.157 4.163 4.320 -0.000 0.000 0.313 142 K C -0.499 176.097 176.600 -0.008 0.000 1.338 142 K CA 0.841 57.109 56.287 -0.031 0.000 0.963 142 K CB -1.775 30.701 32.500 -0.040 0.000 1.267 142 K HN 0.513 nan 8.250 nan 0.000 0.448 143 S N 0.748 116.437 115.700 -0.018 0.000 2.580 143 S HA 0.432 4.901 4.470 -0.000 0.000 0.274 143 S C 0.426 175.061 174.600 0.058 0.000 1.329 143 S CA -0.286 57.921 58.200 0.012 0.000 1.036 143 S CB 0.872 64.062 63.200 -0.017 0.000 0.919 143 S HN 0.195 nan 8.310 nan 0.000 0.515 144 I N 3.082 123.703 120.570 0.085 0.000 2.410 144 I HA 0.418 4.587 4.170 -0.000 0.000 0.286 144 I C -0.999 175.214 176.117 0.160 0.000 1.009 144 I CA -0.312 61.072 61.300 0.140 0.000 1.111 144 I CB 1.177 39.220 38.000 0.072 0.000 1.262 144 I HN 0.422 nan 8.210 nan 0.000 0.443 145 I N 7.009 127.711 120.570 0.220 0.000 2.411 145 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 145 I C 0.192 176.432 176.117 0.205 0.000 1.012 145 I CA -0.722 60.670 61.300 0.153 0.000 1.119 145 I CB 1.065 39.105 38.000 0.066 0.000 1.261 145 I HN 0.441 nan 8.210 nan 0.000 0.448 146 K N 3.416 123.920 120.400 0.173 0.000 2.273 146 K HA 0.273 4.593 4.320 -0.000 0.000 0.240 146 K C -0.496 176.157 176.600 0.088 0.000 1.056 146 K CA -0.809 55.577 56.287 0.164 0.000 0.910 146 K CB 0.563 33.133 32.500 0.116 0.000 1.196 146 K HN 0.361 nan 8.250 nan 0.000 0.509 147 D N -0.025 120.398 120.400 0.038 0.000 2.449 147 D HA 0.008 4.648 4.640 -0.000 0.000 0.236 147 D C 0.240 176.527 176.300 -0.021 0.000 1.149 147 D CA 0.341 54.269 54.000 -0.118 0.000 0.878 147 D CB -0.106 40.586 40.800 -0.180 0.000 1.198 147 D HN 0.406 nan 8.370 nan 0.000 0.446 148 F N -1.672 118.373 119.950 0.158 0.000 3.034 148 F HA -0.246 4.281 4.527 -0.000 0.000 0.286 148 F C 0.314 176.397 175.800 0.472 0.000 0.804 148 F CA 0.102 58.314 58.000 0.354 0.000 1.161 148 F CB -1.966 37.249 39.000 0.358 0.000 1.317 148 F HN 0.081 nan 8.300 nan 0.000 0.453 149 V N -0.551 119.557 119.914 0.323 0.000 2.732 149 V HA 0.286 4.406 4.120 -0.000 0.000 0.297 149 V C 0.081 176.292 176.094 0.195 0.000 1.060 149 V CA -0.250 62.261 62.300 0.353 0.000 1.038 149 V CB 1.243 33.186 31.823 0.201 0.000 1.003 149 V HN 0.249 nan 8.190 nan 0.000 0.481 150 W N 4.633 125.995 121.300 0.103 0.000 2.600 150 W HA 0.683 5.343 4.660 0.000 0.000 0.325 150 W C -0.752 175.719 176.519 -0.080 0.000 1.034 150 W CA -0.463 56.822 57.345 -0.100 0.000 1.226 150 W CB 1.260 30.617 29.460 -0.172 0.000 1.379 150 W HN 0.254 nan 8.180 nan 0.000 0.466 151 L N 4.712 125.941 121.223 0.009 0.000 2.316 151 L HA 0.462 4.802 4.340 -0.000 0.000 0.280 151 L C -0.333 176.526 176.870 -0.018 0.000 1.006 151 L CA -0.808 54.076 54.840 0.075 0.000 0.836 151 L CB 0.402 42.495 42.059 0.055 0.000 1.221 151 L HN 0.233 nan 8.230 nan 0.000 0.418 152 F N 3.186 123.231 119.950 0.157 0.000 2.399 152 F HA 0.329 4.856 4.527 0.000 0.000 0.313 152 F C -1.568 174.302 175.800 0.116 0.000 1.202 152 F CA -1.729 56.339 58.000 0.113 0.000 1.192 152 F CB 0.012 39.027 39.000 0.025 0.000 1.256 152 F HN 0.288 nan 8.300 nan 0.000 0.558 153 P HA -0.112 nan 4.420 nan 0.000 0.264 153 P C -0.442 177.074 177.300 0.359 0.000 1.173 153 P CA 0.856 64.133 63.100 0.295 0.000 0.761 153 P CB 0.005 31.829 31.700 0.206 0.000 0.794 154 H N -2.842 116.297 119.070 0.115 0.000 2.921 154 H HA -0.158 4.398 4.556 -0.000 0.000 0.281 154 H C -0.092 175.301 175.328 0.109 0.000 1.165 154 H CA -0.242 55.866 56.048 0.101 0.000 1.151 154 H CB -1.699 28.108 29.762 0.074 0.000 1.311 154 H HN 0.186 nan 8.280 nan 0.000 0.361 155 V N 1.259 121.301 119.914 0.214 0.000 2.775 155 V HA 0.243 4.363 4.120 -0.000 0.000 0.299 155 V C 0.728 176.927 176.094 0.175 0.000 1.062 155 V CA -0.133 62.274 62.300 0.178 0.000 1.063 155 V CB 2.008 33.934 31.823 0.172 0.000 0.994 155 V HN 0.094 nan 8.190 nan 0.000 0.483 156 V N 5.753 125.771 119.914 0.172 0.000 2.577 156 V HA 0.468 4.588 4.120 -0.000 0.000 0.303 156 V C -0.540 175.686 176.094 0.220 0.000 1.042 156 V CA -0.521 61.922 62.300 0.237 0.000 0.872 156 V CB 1.745 33.662 31.823 0.156 0.000 0.998 156 V HN 0.608 nan 8.190 nan 0.000 0.423 157 L N 4.941 126.323 121.223 0.266 0.000 2.305 157 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 157 L C 0.588 177.602 176.870 0.239 0.000 1.013 157 L CA -0.341 54.604 54.840 0.175 0.000 0.819 157 L CB 1.844 43.957 42.059 0.090 0.000 1.227 157 L HN 0.781 nan 8.230 nan 0.000 0.417 158 T N -1.178 113.481 114.554 0.176 0.000 2.880 158 T HA 0.447 4.797 4.350 -0.000 0.000 0.279 158 T C 0.403 175.170 174.700 0.111 0.000 0.990 158 T CA -0.333 61.867 62.100 0.166 0.000 0.938 158 T CB 1.732 70.659 68.868 0.098 0.000 1.206 158 T HN 0.729 nan 8.240 nan 0.000 0.573 159 N N -2.243 116.510 118.700 0.089 0.000 1.885 159 N HA 0.099 4.839 4.740 -0.000 0.000 0.229 159 N C -1.113 174.420 175.510 0.038 0.000 1.411 159 N CA -0.286 52.797 53.050 0.054 0.000 0.790 159 N CB 0.220 38.731 38.487 0.041 0.000 1.064 159 N HN 0.557 nan 8.380 nan 0.000 0.492 160 D N 1.645 122.069 120.400 0.040 0.000 2.443 160 D HA 0.330 4.970 4.640 -0.000 0.000 0.221 160 D C -1.735 174.579 176.300 0.023 0.000 1.097 160 D CA -1.920 52.097 54.000 0.028 0.000 0.865 160 D CB 1.887 42.703 40.800 0.027 0.000 1.034 160 D HN 0.029 nan 8.370 nan 0.000 0.511 161 P HA 0.012 nan 4.420 nan 0.000 0.226 161 P C 0.120 177.428 177.300 0.014 0.000 1.153 161 P CA 0.750 63.861 63.100 0.018 0.000 0.777 161 P CB 0.215 31.925 31.700 0.016 0.000 0.794 162 T N -4.379 110.182 114.554 0.013 0.000 3.477 162 T HA 0.330 4.680 4.350 -0.000 0.000 0.277 162 T C -3.225 171.480 174.700 0.009 0.000 1.090 162 T CA -2.118 59.988 62.100 0.010 0.000 1.635 162 T CB 0.588 69.461 68.868 0.009 0.000 0.817 162 T HN -0.139 nan 8.240 nan 0.000 0.609 163 P HA 0.356 nan 4.420 nan 0.000 0.268 163 P C -2.179 175.125 177.300 0.006 0.000 1.205 163 P CA -0.792 62.313 63.100 0.008 0.000 0.771 163 P CB -0.013 31.691 31.700 0.005 0.000 0.858 164 P HA 0.320 nan 4.420 nan 0.000 0.294 164 P C -0.892 176.415 177.300 0.011 0.000 1.294 164 P CA -0.353 62.753 63.100 0.010 0.000 0.827 164 P CB 1.269 32.974 31.700 0.009 0.000 0.992 165 S N 1.062 116.769 115.700 0.013 0.000 2.651 165 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 165 S C 0.394 175.002 174.600 0.014 0.000 1.148 165 S CA -0.787 57.420 58.200 0.012 0.000 0.837 165 S CB 1.239 64.445 63.200 0.010 0.000 1.138 165 S HN 0.340 nan 8.310 nan 0.000 0.478 166 N N 0.125 118.831 118.700 0.011 0.000 2.424 166 N HA 0.134 4.874 4.740 -0.000 0.000 0.178 166 N C -0.831 174.683 175.510 0.008 0.000 1.060 166 N CA 0.416 53.472 53.050 0.011 0.000 0.901 166 N CB 0.120 38.612 38.487 0.009 0.000 0.979 166 N HN 0.593 nan 8.380 nan 0.000 0.451 167 E N 0.934 121.137 120.200 0.006 0.000 2.101 167 E HA 0.290 4.640 4.350 -0.000 0.000 0.260 167 E C -0.874 175.728 176.600 0.003 0.000 0.897 167 E CA -0.197 56.205 56.400 0.002 0.000 0.744 167 E CB 1.078 30.778 29.700 0.000 0.000 1.140 167 E HN 0.137 nan 8.360 nan 0.000 0.419 168 L N 2.754 123.978 121.223 0.001 0.000 2.421 168 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 168 L C -0.216 176.653 176.870 -0.003 0.000 1.122 168 L CA -0.845 53.997 54.840 0.003 0.000 0.804 168 L CB 0.563 42.624 42.059 0.005 0.000 1.150 168 L HN 0.343 nan 8.230 nan 0.000 0.457 169 L N 1.277 122.502 121.223 0.004 0.000 2.404 169 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 169 L C 0.327 177.202 176.870 0.009 0.000 0.980 169 L CA -0.508 54.333 54.840 0.001 0.000 0.836 169 L CB 1.732 43.795 42.059 0.005 0.000 1.238 169 L HN 0.695 nan 8.230 nan 0.000 0.408 170 G N 2.297 111.098 108.800 0.001 0.000 2.467 170 G HA2 0.430 4.390 3.960 -0.000 0.000 0.257 170 G HA3 0.430 4.390 3.960 -0.000 0.000 0.257 170 G C -0.170 174.747 174.900 0.027 0.000 1.227 170 G CA -0.300 44.806 45.100 0.010 0.000 0.835 170 G HN 0.271 nan 8.290 nan 0.000 0.556 171 V N 1.027 120.969 119.914 0.045 0.000 2.732 171 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 171 V C 0.585 176.733 176.094 0.092 0.000 1.060 171 V CA -0.067 62.277 62.300 0.073 0.000 1.038 171 V CB 1.623 33.494 31.823 0.079 0.000 1.003 171 V HN 0.773 nan 8.190 nan 0.000 0.481 172 T N 5.837 120.481 114.554 0.150 0.000 2.812 172 T HA 0.623 4.973 4.350 -0.000 0.000 0.282 172 T C -0.480 174.366 174.700 0.243 0.000 0.990 172 T CA -0.149 62.068 62.100 0.195 0.000 0.960 172 T CB 0.859 69.858 68.868 0.217 0.000 0.948 172 T HN 0.372 nan 8.240 nan 0.000 0.438 173 I N 3.149 123.819 120.570 0.167 0.000 2.389 173 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 173 I C 0.382 176.573 176.117 0.123 0.000 0.999 173 I CA -0.987 60.390 61.300 0.128 0.000 1.129 173 I CB 1.526 39.602 38.000 0.126 0.000 1.288 173 I HN 0.435 nan 8.210 nan 0.000 0.444 174 E N 4.274 124.518 120.200 0.074 0.000 2.342 174 E HA 0.258 4.608 4.350 -0.000 0.000 0.257 174 E C -0.374 176.293 176.600 0.112 0.000 1.150 174 E CA -1.001 55.447 56.400 0.079 0.000 0.926 174 E CB 1.095 30.800 29.700 0.008 0.000 1.074 174 E HN 0.265 nan 8.360 nan 0.000 0.449 175 L N 1.431 122.701 121.223 0.078 0.000 2.693 175 L HA -0.210 4.130 4.340 -0.000 0.000 0.292 175 L C 0.384 177.311 176.870 0.094 0.000 1.243 175 L CA 1.069 55.892 54.840 -0.029 0.000 0.903 175 L CB -0.901 41.090 42.059 -0.114 0.000 1.160 175 L HN 0.578 nan 8.230 nan 0.000 0.496 176 F N 0.375 120.576 119.950 0.419 0.000 2.825 176 F HA -0.310 4.217 4.527 -0.000 0.000 0.358 176 F C 1.286 177.428 175.800 0.570 0.000 0.639 176 F CA 0.690 59.004 58.000 0.523 0.000 1.153 176 F CB -2.330 36.725 39.000 0.092 0.000 1.610 176 F HN 0.656 nan 8.300 nan 0.000 0.305 177 A N 0.463 123.586 122.820 0.505 0.000 2.466 177 A HA 0.522 4.842 4.320 -0.000 0.000 0.238 177 A C 0.218 178.076 177.584 0.457 0.000 1.074 177 A CA 0.261 52.538 52.037 0.399 0.000 0.774 177 A CB 0.461 19.596 19.000 0.225 0.000 1.015 177 A HN 0.285 nan 8.150 nan 0.000 0.498 178 V N 3.093 123.209 119.914 0.336 0.000 2.487 178 V HA 0.333 4.453 4.120 -0.000 0.000 0.298 178 V C -0.746 175.490 176.094 0.238 0.000 1.028 178 V CA -0.502 61.990 62.300 0.321 0.000 0.860 178 V CB 1.527 33.471 31.823 0.202 0.000 0.991 178 V HN 0.653 nan 8.190 nan 0.000 0.427 179 I N 4.338 125.086 120.570 0.296 0.000 2.354 179 I HA 0.569 4.739 4.170 -0.000 0.000 0.286 179 I C 0.735 177.023 176.117 0.284 0.000 1.007 179 I CA -0.506 60.927 61.300 0.222 0.000 1.167 179 I CB 1.043 39.163 38.000 0.199 0.000 1.320 179 I HN 0.684 nan 8.210 nan 0.000 0.458 180 A N 5.037 127.939 122.820 0.136 0.000 2.366 180 A HA 0.653 4.973 4.320 -0.000 0.000 0.250 180 A C 0.795 178.444 177.584 0.108 0.000 1.099 180 A CA -0.110 51.949 52.037 0.037 0.000 0.794 180 A CB 0.179 19.113 19.000 -0.110 0.000 1.056 180 A HN 0.879 nan 8.150 nan 0.000 0.499 181 A N -0.006 122.848 122.820 0.057 0.000 2.561 181 A HA 0.370 4.690 4.320 -0.000 0.000 0.234 181 A C 1.244 178.871 177.584 0.072 0.000 1.055 181 A CA 0.782 52.875 52.037 0.094 0.000 0.756 181 A CB -0.348 18.654 19.000 0.003 0.000 0.986 181 A HN 1.334 nan 8.150 nan 0.000 0.505 182 R N -0.021 120.551 120.500 0.120 0.000 3.651 182 R HA -0.135 4.205 4.340 -0.000 0.000 0.292 182 R C -0.395 175.959 176.300 0.091 0.000 1.161 182 R CA 0.927 57.095 56.100 0.113 0.000 0.787 182 R CB -1.957 28.372 30.300 0.048 0.000 1.249 182 R HN 0.801 nan 8.270 nan 0.000 0.476 183 S N -0.561 115.201 115.700 0.103 0.000 2.608 183 S HA 0.565 5.035 4.470 -0.000 0.000 0.291 183 S C -0.357 174.300 174.600 0.094 0.000 1.146 183 S CA -0.426 57.825 58.200 0.084 0.000 1.043 183 S CB 2.667 65.917 63.200 0.084 0.000 1.037 183 S HN 0.231 nan 8.310 nan 0.000 0.520 184 V N 3.313 123.273 119.914 0.077 0.000 2.540 184 V HA 0.682 4.801 4.120 -0.000 0.000 0.302 184 V C -1.155 174.983 176.094 0.074 0.000 1.035 184 V CA -0.489 61.859 62.300 0.080 0.000 0.873 184 V CB 1.641 33.501 31.823 0.061 0.000 0.992 184 V HN 0.636 nan 8.190 nan 0.000 0.428 185 V N 7.629 127.594 119.914 0.086 0.000 2.398 185 V HA 0.476 4.596 4.120 -0.000 0.000 0.286 185 V C 0.070 176.208 176.094 0.073 0.000 1.026 185 V CA -0.666 61.680 62.300 0.077 0.000 0.868 185 V CB 1.303 33.178 31.823 0.085 0.000 0.982 185 V HN 0.796 nan 8.190 nan 0.000 0.443 186 L N 6.993 128.252 121.223 0.060 0.000 2.472 186 L HA 0.346 4.686 4.340 -0.000 0.000 0.260 186 L C -2.104 174.799 176.870 0.055 0.000 1.209 186 L CA -1.147 53.724 54.840 0.052 0.000 0.817 186 L CB -0.219 41.865 42.059 0.041 0.000 1.106 186 L HN 0.430 nan 8.230 nan 0.000 0.479 187 P HA 0.117 nan 4.420 nan 0.000 0.265 187 P C 0.640 177.964 177.300 0.040 0.000 1.193 187 P CA 0.867 63.994 63.100 0.044 0.000 0.765 187 P CB 0.485 32.206 31.700 0.036 0.000 0.823 188 G N 2.422 111.245 108.800 0.038 0.000 2.189 188 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 188 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 188 G C 0.355 175.284 174.900 0.049 0.000 0.975 188 G CA -0.347 44.771 45.100 0.030 0.000 0.644 188 G HN 0.456 nan 8.290 nan 0.000 0.537 189 I N 0.649 121.261 120.570 0.070 0.000 2.754 189 I HA 0.165 4.335 4.170 -0.000 0.000 0.285 189 I C 0.823 177.040 176.117 0.166 0.000 1.166 189 I CA 0.048 61.407 61.300 0.099 0.000 1.417 189 I CB 0.518 38.570 38.000 0.087 0.000 1.382 189 I HN 0.226 nan 8.210 nan 0.000 0.588 190 H N 5.760 124.852 119.070 0.036 0.000 2.551 190 H HA 0.485 5.041 4.556 -0.000 0.000 0.321 190 H C -0.832 174.524 175.328 0.047 0.000 1.028 190 H CA -0.708 55.364 56.048 0.040 0.000 1.215 190 H CB 1.328 31.110 29.762 0.033 0.000 1.414 190 H HN 0.409 nan 8.280 nan 0.000 0.480 191 I N 5.714 126.256 120.570 -0.046 0.000 2.328 191 I HA 0.077 4.247 4.170 -0.000 0.000 0.287 191 I C 0.140 176.135 176.117 -0.203 0.000 1.012 191 I CA -0.613 60.644 61.300 -0.073 0.000 1.195 191 I CB 0.776 38.793 38.000 0.030 0.000 1.350 191 I HN 0.588 nan 8.210 nan 0.000 0.464 192 N N 5.774 124.349 118.700 -0.208 0.000 2.354 192 N HA 0.107 4.847 4.740 -0.000 0.000 0.246 192 N C -0.118 175.371 175.510 -0.034 0.000 1.285 192 N CA -0.297 52.641 53.050 -0.187 0.000 0.925 192 N CB 0.664 39.060 38.487 -0.151 0.000 1.174 192 N HN 0.532 nan 8.380 nan 0.000 0.478 193 E N 0.585 120.792 120.200 0.011 0.000 2.481 193 E HA -0.113 4.236 4.350 -0.000 0.000 0.263 193 E C -0.378 176.298 176.600 0.127 0.000 0.992 193 E CA 0.440 56.907 56.400 0.112 0.000 0.938 193 E CB 0.147 29.931 29.700 0.140 0.000 0.933 193 E HN 0.380 nan 8.360 nan 0.000 0.453 194 D N -0.188 120.345 120.400 0.222 0.000 2.811 194 D HA -0.214 4.426 4.640 -0.000 0.000 0.231 194 D C -0.503 175.845 176.300 0.079 0.000 1.157 194 D CA 1.187 55.286 54.000 0.165 0.000 0.716 194 D CB -0.936 39.893 40.800 0.049 0.000 1.077 194 D HN 0.482 nan 8.370 nan 0.000 0.428 195 A N -0.155 122.717 122.820 0.087 0.000 2.264 195 A HA 0.701 5.021 4.320 -0.000 0.000 0.304 195 A C -0.194 177.384 177.584 -0.010 0.000 1.100 195 A CA -0.543 51.501 52.037 0.011 0.000 0.839 195 A CB 1.358 20.363 19.000 0.008 0.000 1.121 195 A HN 0.194 nan 8.150 nan 0.000 0.496 196 L N 1.319 122.494 121.223 -0.080 0.000 2.406 196 L HA 0.602 4.942 4.340 -0.000 0.000 0.272 196 L C -1.194 175.644 176.870 -0.054 0.000 0.980 196 L CA -0.280 54.497 54.840 -0.105 0.000 0.831 196 L CB 1.733 43.616 42.059 -0.293 0.000 1.253 196 L HN 0.359 nan 8.230 nan 0.000 0.406 197 V N 5.087 124.999 119.914 -0.004 0.000 2.350 197 V HA 0.658 4.778 4.120 -0.000 0.000 0.276 197 V C 0.989 177.079 176.094 -0.006 0.000 1.028 197 V CA -0.245 62.059 62.300 0.008 0.000 0.860 197 V CB 1.134 32.983 31.823 0.045 0.000 0.990 197 V HN 0.932 nan 8.190 nan 0.000 0.453 198 G N 3.607 112.393 108.800 -0.023 0.000 2.544 198 G HA2 0.470 4.430 3.960 -0.000 0.000 0.242 198 G HA3 0.470 4.430 3.960 -0.000 0.000 0.242 198 G C 0.425 175.310 174.900 -0.025 0.000 1.247 198 G CA 0.101 45.179 45.100 -0.037 0.000 0.840 198 G HN 1.161 nan 8.290 nan 0.000 0.578 199 A N 0.125 122.917 122.820 -0.047 0.000 2.587 199 A HA 0.477 4.797 4.320 -0.000 0.000 0.235 199 A C 1.792 179.366 177.584 -0.016 0.000 1.044 199 A CA 1.358 53.372 52.037 -0.038 0.000 0.754 199 A CB -0.435 18.524 19.000 -0.069 0.000 0.968 199 A HN 2.658 nan 8.150 nan 0.000 0.509 200 G N 0.683 109.485 108.800 0.004 0.000 2.189 200 G HA2 0.099 4.059 3.960 -0.000 0.000 0.267 200 G HA3 0.099 4.059 3.960 -0.000 0.000 0.267 200 G C 0.715 175.626 174.900 0.018 0.000 0.975 200 G CA 0.809 45.917 45.100 0.013 0.000 0.644 200 G HN 2.292 nan 8.290 nan 0.000 0.537 201 A N -0.748 122.083 122.820 0.019 0.000 2.448 201 A HA 0.584 4.904 4.320 -0.000 0.000 0.239 201 A C 0.545 178.147 177.584 0.030 0.000 1.080 201 A CA 0.742 52.791 52.037 0.021 0.000 0.779 201 A CB 0.821 19.832 19.000 0.019 0.000 1.026 201 A HN 1.160 nan 8.150 nan 0.000 0.499 202 V N 2.767 122.696 119.914 0.026 0.000 2.275 202 V HA 0.209 4.328 4.120 -0.000 0.000 0.272 202 V C -0.275 175.837 176.094 0.030 0.000 1.028 202 V CA -0.417 61.901 62.300 0.029 0.000 0.810 202 V CB 0.988 32.824 31.823 0.023 0.000 1.043 202 V HN 0.575 nan 8.190 nan 0.000 0.453 203 V N 4.719 124.656 119.914 0.038 0.000 2.387 203 V HA 0.156 4.276 4.120 -0.000 0.000 0.260 203 V C 1.438 177.555 176.094 0.039 0.000 1.054 203 V CA 0.590 62.913 62.300 0.038 0.000 0.967 203 V CB 0.782 32.633 31.823 0.047 0.000 1.036 203 V HN 0.988 nan 8.190 nan 0.000 0.481 204 T N 1.126 115.700 114.554 0.032 0.000 3.054 204 T HA 0.308 4.658 4.350 -0.000 0.000 0.255 204 T C 0.434 175.153 174.700 0.033 0.000 1.035 204 T CA -0.064 62.055 62.100 0.031 0.000 0.941 204 T CB 0.161 69.044 68.868 0.025 0.000 1.026 204 T HN 0.554 nan 8.240 nan 0.000 0.533 205 K N 0.874 121.295 120.400 0.035 0.000 2.509 205 K HA 0.451 4.771 4.320 -0.000 0.000 0.266 205 K C -1.588 175.040 176.600 0.045 0.000 0.987 205 K CA -1.021 55.288 56.287 0.037 0.000 0.868 205 K CB 1.481 33.998 32.500 0.029 0.000 1.421 205 K HN -0.053 nan 8.250 nan 0.000 0.444 206 D N 0.982 121.416 120.400 0.056 0.000 2.419 206 D HA 0.099 4.738 4.640 -0.000 0.000 0.236 206 D C -0.544 175.779 176.300 0.038 0.000 1.165 206 D CA 0.133 54.174 54.000 0.067 0.000 0.882 206 D CB 0.763 41.618 40.800 0.092 0.000 1.201 206 D HN 0.015 nan 8.370 nan 0.000 0.443 207 V N 3.502 123.427 119.914 0.019 0.000 2.409 207 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 207 V C -2.125 173.957 176.094 -0.020 0.000 1.020 207 V CA -1.624 60.677 62.300 0.001 0.000 0.848 207 V CB 1.869 33.693 31.823 0.001 0.000 0.990 207 V HN 0.425 nan 8.190 nan 0.000 0.430 208 P HA 0.169 nan 4.420 nan 0.000 0.274 208 P C -0.549 176.741 177.300 -0.018 0.000 1.246 208 P CA -0.598 62.495 63.100 -0.012 0.000 0.795 208 P CB 0.581 32.281 31.700 -0.000 0.000 1.006 209 K N 1.723 122.116 120.400 -0.012 0.000 2.485 209 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 209 K C 0.119 176.717 176.600 -0.004 0.000 0.990 209 K CA 0.343 56.629 56.287 -0.002 0.000 0.994 209 K CB -0.371 32.136 32.500 0.011 0.000 0.906 209 K HN 0.500 nan 8.250 nan 0.000 0.488 210 E N 0.423 120.620 120.200 -0.005 0.000 2.539 210 E HA -0.230 4.120 4.350 -0.000 0.000 0.253 210 E C -0.940 175.636 176.600 -0.040 0.000 1.145 210 E CA 0.784 57.169 56.400 -0.024 0.000 0.738 210 E CB -1.538 28.154 29.700 -0.012 0.000 1.308 210 E HN 0.631 nan 8.360 nan 0.000 0.409 211 T N 0.061 114.590 114.554 -0.041 0.000 2.885 211 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 211 T C 0.031 174.694 174.700 -0.062 0.000 1.019 211 T CA -0.671 61.403 62.100 -0.042 0.000 1.010 211 T CB 2.295 71.150 68.868 -0.023 0.000 1.022 211 T HN 0.005 nan 8.240 nan 0.000 0.466 212 V N 3.236 123.112 119.914 -0.064 0.000 2.394 212 V HA 0.629 4.749 4.120 -0.000 0.000 0.282 212 V C 0.157 176.227 176.094 -0.040 0.000 1.031 212 V CA -0.785 61.473 62.300 -0.071 0.000 0.881 212 V CB 1.051 32.829 31.823 -0.075 0.000 0.982 212 V HN 0.786 nan 8.190 nan 0.000 0.451 213 V N 3.478 123.373 119.914 -0.032 0.000 2.815 213 V HA 1.010 5.130 4.120 -0.000 0.000 0.314 213 V C -0.353 175.731 176.094 -0.016 0.000 1.064 213 V CA -0.755 61.535 62.300 -0.016 0.000 0.952 213 V CB 1.771 33.591 31.823 -0.005 0.000 1.020 213 V HN 1.078 nan 8.190 nan 0.000 0.439 214 V N -0.371 119.536 119.914 -0.010 0.000 3.178 214 V HA 1.082 5.202 4.120 -0.000 0.000 0.302 214 V C 0.056 176.147 176.094 -0.004 0.000 1.262 214 V CA 0.221 62.515 62.300 -0.010 0.000 1.030 214 V CB 1.117 32.930 31.823 -0.017 0.000 1.074 214 V HN 2.833 nan 8.190 nan 0.000 0.438 215 G N 1.931 110.730 108.800 -0.002 0.000 2.610 215 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.304 215 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.304 215 G C -0.752 174.152 174.900 0.006 0.000 1.309 215 G CA -0.016 45.085 45.100 0.000 0.000 0.906 215 G HN 2.090 nan 8.290 nan 0.000 0.521 216 N N 0.952 119.655 118.700 0.006 0.000 2.577 216 N HA 0.576 5.316 4.740 -0.000 0.000 0.275 216 N C -1.984 173.531 175.510 0.007 0.000 1.091 216 N CA -1.104 51.951 53.050 0.009 0.000 0.843 216 N CB 1.580 40.072 38.487 0.008 0.000 1.295 216 N HN 0.667 nan 8.380 nan 0.000 0.530 217 P HA 0.231 nan 4.420 nan 0.000 0.274 217 P C -0.661 176.645 177.300 0.010 0.000 1.237 217 P CA -0.474 62.633 63.100 0.011 0.000 0.793 217 P CB 1.080 32.787 31.700 0.012 0.000 0.977 218 A N 2.925 125.752 122.820 0.013 0.000 2.440 218 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 218 A C 0.353 177.942 177.584 0.008 0.000 1.089 218 A CA -0.180 51.863 52.037 0.010 0.000 0.779 218 A CB -0.056 18.952 19.000 0.013 0.000 1.022 218 A HN 0.558 nan 8.150 nan 0.000 0.492 219 R N 0.891 121.392 120.500 0.003 0.000 2.686 219 R HA 0.317 4.657 4.340 -0.000 0.000 0.286 219 R C -0.554 175.744 176.300 -0.003 0.000 0.969 219 R CA -0.708 55.393 56.100 0.002 0.000 0.898 219 R CB 2.085 32.386 30.300 0.001 0.000 1.183 219 R HN 0.939 nan 8.270 nan 0.000 0.456 220 E N 3.195 123.393 120.200 -0.002 0.000 2.376 220 E HA 0.027 4.377 4.350 -0.000 0.000 0.266 220 E C 0.336 176.931 176.600 -0.009 0.000 1.009 220 E CA 0.060 56.456 56.400 -0.007 0.000 0.902 220 E CB 0.593 30.290 29.700 -0.005 0.000 0.972 220 E HN 0.658 nan 8.360 nan 0.000 0.439 221 I N 1.511 122.072 120.570 -0.013 0.000 4.433 221 I HA 0.283 4.453 4.170 -0.000 0.000 0.322 221 I C 0.150 176.259 176.117 -0.012 0.000 1.284 221 I CA -0.446 60.847 61.300 -0.012 0.000 1.269 221 I CB 0.339 38.331 38.000 -0.014 0.000 1.219 221 I HN 0.639 nan 8.210 nan 0.000 0.436 222 C N -0.954 118.336 119.300 -0.017 0.000 3.037 222 C HA 0.567 5.027 4.460 -0.000 0.000 0.335 222 C C -0.067 174.909 174.990 -0.023 0.000 1.333 222 C CA -0.645 58.364 59.018 -0.015 0.000 1.211 222 C CB 0.736 28.470 27.740 -0.011 0.000 1.377 222 C HN 0.375 nan 8.230 nan 0.000 0.451 223 S N 0.354 116.043 115.700 -0.018 0.000 2.565 223 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 223 S C 1.336 175.919 174.600 -0.029 0.000 1.326 223 S CA -0.140 58.047 58.200 -0.022 0.000 1.045 223 S CB 0.209 63.404 63.200 -0.008 0.000 0.918 223 S HN 1.627 nan 8.310 nan 0.000 0.505 224 I N 1.957 122.491 120.570 -0.061 0.000 2.530 224 I HA -0.112 4.058 4.170 -0.000 0.000 0.257 224 I C 2.073 178.234 176.117 0.074 0.000 1.179 224 I CA 1.059 62.302 61.300 -0.096 0.000 1.440 224 I CB -0.391 37.450 38.000 -0.265 0.000 1.087 224 I HN 0.613 nan 8.210 nan 0.000 0.440 225 R N 1.406 121.942 120.500 0.060 0.000 2.285 225 R HA -0.111 4.229 4.340 -0.000 0.000 0.213 225 R C 2.047 178.385 176.300 0.062 0.000 1.068 225 R CA 0.954 57.099 56.100 0.075 0.000 1.004 225 R CB -0.230 30.090 30.300 0.032 0.000 0.873 225 R HN 0.343 nan 8.270 nan 0.000 0.467 226 K N 1.180 121.609 120.400 0.049 0.000 2.296 226 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 226 K C 0.210 176.842 176.600 0.054 0.000 1.048 226 K CA 0.494 56.803 56.287 0.036 0.000 0.966 226 K CB 0.138 32.650 32.500 0.019 0.000 0.754 226 K HN 0.001 nan 8.250 nan 0.000 0.466 227 I N 2.776 123.407 120.570 0.101 0.000 2.598 227 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 227 I C 0.065 176.229 176.117 0.079 0.000 1.140 227 I CA -0.038 61.335 61.300 0.123 0.000 1.420 227 I CB 0.569 38.699 38.000 0.216 0.000 1.387 227 I HN -0.049 nan 8.210 nan 0.000 0.553 228 K N 5.344 125.767 120.400 0.039 0.000 2.182 228 K HA 0.263 4.583 4.320 -0.000 0.000 0.262 228 K C -0.293 176.302 176.600 -0.009 0.000 0.957 228 K CA -0.916 55.376 56.287 0.009 0.000 0.842 228 K CB 1.229 33.732 32.500 0.005 0.000 1.099 228 K HN 0.487 nan 8.250 nan 0.000 0.438 229 N N 2.685 121.369 118.700 -0.027 0.000 2.411 229 N HA -0.064 4.676 4.740 -0.000 0.000 0.261 229 N C 0.477 175.972 175.510 -0.026 0.000 1.248 229 N CA 0.401 53.428 53.050 -0.039 0.000 0.885 229 N CB 0.660 39.123 38.487 -0.039 0.000 1.062 229 N HN 0.365 nan 8.380 nan 0.000 0.471 230 K N 3.380 123.762 120.400 -0.029 0.000 2.360 230 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 230 K C 1.128 177.716 176.600 -0.020 0.000 1.046 230 K CA 1.020 57.293 56.287 -0.024 0.000 0.945 230 K CB 0.328 32.810 32.500 -0.030 0.000 0.750 230 K HN 0.548 nan 8.250 nan 0.000 0.464 231 I N 0.130 120.688 120.570 -0.020 0.000 3.300 231 I HA -0.135 4.035 4.170 -0.000 0.000 0.279 231 I C 2.327 178.437 176.117 -0.011 0.000 1.172 231 I CA 0.913 62.204 61.300 -0.015 0.000 1.431 231 I CB 0.337 38.329 38.000 -0.014 0.000 1.240 231 I HN 0.121 nan 8.210 nan 0.000 0.453 232 T N -2.635 111.912 114.554 -0.012 0.000 3.014 232 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 232 T C 1.675 176.370 174.700 -0.009 0.000 1.060 232 T CA 0.516 62.610 62.100 -0.009 0.000 1.040 232 T CB 0.396 69.260 68.868 -0.007 0.000 0.971 232 T HN 0.415 nan 8.240 nan 0.000 0.497 233 G N 1.224 110.017 108.800 -0.012 0.000 2.162 233 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 233 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 233 G C -0.153 174.741 174.900 -0.009 0.000 0.976 233 G CA 0.442 45.536 45.100 -0.010 0.000 0.655 233 G HN 0.875 nan 8.290 nan 0.000 0.533 234 E N 0.189 120.382 120.200 -0.012 0.000 2.318 234 E HA 0.461 4.811 4.350 -0.000 0.000 0.265 234 E C 0.608 177.199 176.600 -0.015 0.000 1.069 234 E CA -0.625 55.768 56.400 -0.012 0.000 0.893 234 E CB 0.379 30.072 29.700 -0.010 0.000 1.076 234 E HN 0.373 nan 8.360 nan 0.000 0.414 235 Q N 2.425 122.219 119.800 -0.011 0.000 2.289 235 Q HA 0.043 4.383 4.340 -0.000 0.000 0.273 235 Q C 0.090 176.073 176.000 -0.029 0.000 1.029 235 Q CA -0.336 55.466 55.803 -0.003 0.000 0.896 235 Q CB 1.113 29.855 28.738 0.006 0.000 1.182 235 Q HN 0.528 nan 8.270 nan 0.000 0.385 236 V N 4.526 124.396 119.914 -0.073 0.000 2.500 236 V HA -0.042 4.078 4.120 -0.000 0.000 0.243 236 V C 0.046 175.947 176.094 -0.321 0.000 1.039 236 V CA 0.936 63.078 62.300 -0.263 0.000 1.053 236 V CB -0.404 31.113 31.823 -0.510 0.000 0.695 236 V HN 0.660 nan 8.190 nan 0.000 0.463 237 Y N -0.883 119.448 120.300 0.051 0.000 2.528 237 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 237 Y C -2.428 173.474 175.900 0.003 0.000 1.093 237 Y CA -3.551 54.572 58.100 0.040 0.000 1.134 237 Y CB 0.038 38.526 38.460 0.046 0.000 1.253 237 Y HN -0.062 nan 8.280 nan 0.000 0.478 238 P HA -0.108 nan 4.420 nan 0.000 0.264 238 P C 0.714 177.952 177.300 -0.103 0.000 1.193 238 P CA 0.076 63.161 63.100 -0.025 0.000 0.763 238 P CB 0.342 31.887 31.700 -0.259 0.000 0.810 239 W N 6.698 127.976 121.300 -0.037 0.000 2.392 239 W HA -0.193 4.466 4.660 -0.000 0.000 0.279 239 W C 1.235 177.672 176.519 -0.137 0.000 1.225 239 W CA 0.765 58.031 57.345 -0.132 0.000 1.233 239 W CB -1.019 28.362 29.460 -0.133 0.000 1.122 239 W HN 0.368 nan 8.180 nan 0.000 0.561 240 R N 0.286 120.152 120.500 -1.056 0.000 2.159 240 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 240 R C 1.587 177.440 176.300 -0.745 0.000 1.131 240 R CA 1.859 57.278 56.100 -1.135 0.000 0.982 240 R CB -1.544 27.346 30.300 -2.350 0.000 0.868 240 R HN 0.193 nan 8.270 nan 0.000 0.453 241 Y N 1.475 121.564 120.300 -0.352 0.000 2.544 241 Y HA 0.045 4.595 4.550 -0.000 0.000 0.286 241 Y C 2.078 177.975 175.900 -0.005 0.000 1.141 241 Y CA 1.188 59.185 58.100 -0.172 0.000 1.299 241 Y CB 0.422 38.773 38.460 -0.182 0.000 1.030 241 Y HN 0.325 nan 8.280 nan 0.000 0.543 242 T N -4.283 110.380 114.554 0.182 0.000 3.003 242 T HA 0.210 4.560 4.350 -0.000 0.000 0.261 242 T C -0.296 174.574 174.700 0.283 0.000 1.003 242 T CA -0.135 62.075 62.100 0.182 0.000 0.917 242 T CB -0.351 68.574 68.868 0.096 0.000 1.084 242 T HN 0.043 nan 8.240 nan 0.000 0.522 243 F N 2.247 122.344 119.950 0.246 0.000 2.574 243 F HA 0.561 5.088 4.527 0.000 0.000 0.313 243 F C -0.031 176.015 175.800 0.411 0.000 1.130 243 F CA -0.957 57.202 58.000 0.265 0.000 0.936 243 F CB 1.804 40.921 39.000 0.197 0.000 1.219 243 F HN -0.014 nan 8.300 nan 0.000 0.445 244 K N 4.814 125.040 120.400 -0.289 0.000 2.586 244 K HA 0.225 4.545 4.320 -0.000 0.000 0.198 244 K C -0.292 175.979 176.600 -0.548 0.000 1.170 244 K CA -0.543 55.562 56.287 -0.303 0.000 1.069 244 K CB 0.351 32.756 32.500 -0.158 0.000 0.944 244 K HN 0.649 nan 8.250 nan 0.000 0.572 245 R N 1.032 121.022 120.500 -0.851 0.000 2.449 245 R HA 0.128 4.467 4.340 -0.000 0.000 0.296 245 R C 0.605 176.813 176.300 -0.153 0.000 1.047 245 R CA 1.768 57.587 56.100 -0.469 0.000 1.018 245 R CB -0.059 29.947 30.300 -0.490 0.000 0.962 245 R HN 0.502 nan 8.270 nan 0.000 0.428 246 G N 3.804 112.534 108.800 -0.117 0.000 2.168 246 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 246 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 246 G C 0.001 174.908 174.900 0.012 0.000 0.977 246 G CA 0.369 45.460 45.100 -0.015 0.000 0.659 246 G HN 0.442 nan 8.290 nan 0.000 0.533 247 M N 0.009 119.419 119.600 -0.317 0.000 2.471 247 M HA 0.350 4.830 4.480 -0.000 0.000 0.309 247 M C -1.128 174.637 176.300 -0.891 0.000 1.186 247 M CA -2.590 52.211 55.300 -0.832 0.000 1.008 247 M CB 0.827 32.358 32.600 -1.781 0.000 1.551 247 M HN -0.119 nan 8.290 nan 0.000 0.477 248 P HA -0.057 nan 4.420 nan 0.000 0.237 248 P C 0.522 177.374 177.300 -0.747 0.000 1.178 248 P CA 1.160 63.869 63.100 -0.652 0.000 0.766 248 P CB -0.217 31.194 31.700 -0.482 0.000 0.876 249 W N -0.956 119.870 121.300 -0.790 0.000 3.239 249 W HA 0.483 5.143 4.660 -0.000 0.000 0.348 249 W C 1.405 177.802 176.519 -0.204 0.000 1.183 249 W CA -0.508 56.520 57.345 -0.528 0.000 1.819 249 W CB -0.965 28.212 29.460 -0.473 0.000 1.091 249 W HN -0.129 nan 8.180 nan 0.000 0.629 250 E N 1.477 121.424 120.200 -0.420 0.000 2.136 250 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 250 E C 1.412 177.969 176.600 -0.071 0.000 1.019 250 E CA 2.029 58.280 56.400 -0.249 0.000 0.819 250 E CB 0.087 29.645 29.700 -0.238 0.000 0.739 250 E HN 0.166 nan 8.360 nan 0.000 0.458 251 E N -0.279 119.907 120.200 -0.023 0.000 2.494 251 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 251 E C 0.766 177.411 176.600 0.074 0.000 1.074 251 E CA 0.843 57.260 56.400 0.029 0.000 0.867 251 E CB 0.719 30.441 29.700 0.037 0.000 0.924 251 E HN 0.454 nan 8.360 nan 0.000 0.502 252 T N -1.870 112.753 114.554 0.115 0.000 2.567 252 T HA 0.320 4.670 4.350 -0.000 0.000 0.200 252 T C -1.091 173.724 174.700 0.192 0.000 0.771 252 T CA -0.630 61.560 62.100 0.150 0.000 1.389 252 T CB 0.713 69.694 68.868 0.188 0.000 1.847 252 T HN -0.015 nan 8.240 nan 0.000 0.433 253 D N -0.798 119.733 120.400 0.219 0.000 2.756 253 D HA 0.450 5.090 4.640 -0.000 0.000 0.226 253 D C 0.257 176.649 176.300 0.153 0.000 1.186 253 D CA -1.004 53.120 54.000 0.206 0.000 0.845 253 D CB 1.102 41.991 40.800 0.148 0.000 1.610 253 D HN 0.392 nan 8.370 nan 0.000 0.465 254 Y N 1.437 121.612 120.300 -0.209 0.000 2.081 254 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 254 Y C 1.373 177.229 175.900 -0.073 0.000 1.163 254 Y CA 2.142 59.924 58.100 -0.530 0.000 1.135 254 Y CB -0.204 37.539 38.460 -1.194 0.000 0.970 254 Y HN 0.451 nan 8.280 nan 0.000 0.498 255 D N -0.715 119.711 120.400 0.044 0.000 2.103 255 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 255 D C 2.195 178.461 176.300 -0.056 0.000 0.997 255 D CA 2.344 56.354 54.000 0.017 0.000 0.833 255 D CB -0.851 40.018 40.800 0.116 0.000 0.961 255 D HN 0.361 nan 8.370 nan 0.000 0.447 256 T N -0.085 114.480 114.554 0.019 0.000 2.699 256 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 256 T C 1.582 176.296 174.700 0.024 0.000 1.036 256 T CA 1.458 63.575 62.100 0.028 0.000 1.147 256 T CB -0.461 68.451 68.868 0.073 0.000 0.862 256 T HN 0.333 nan 8.240 nan 0.000 0.446 257 W N 1.119 122.336 121.300 -0.137 0.000 2.358 257 W HA -0.041 4.619 4.660 -0.000 0.000 0.303 257 W C 1.802 178.190 176.519 -0.218 0.000 1.208 257 W CA 0.420 57.690 57.345 -0.126 0.000 1.274 257 W CB -0.458 28.972 29.460 -0.051 0.000 1.138 257 W HN 0.152 nan 8.180 nan 0.000 0.515 258 I N 1.204 121.515 120.570 -0.432 0.000 2.928 258 I HA -0.088 4.082 4.170 -0.000 0.000 0.266 258 I C 2.052 177.933 176.117 -0.394 0.000 1.234 258 I CA 1.338 62.255 61.300 -0.637 0.000 1.483 258 I CB -0.574 37.006 38.000 -0.699 0.000 1.097 258 I HN -0.097 nan 8.210 nan 0.000 0.455 259 K N -0.046 120.194 120.400 -0.266 0.000 2.167 259 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 259 K C 1.683 178.175 176.600 -0.179 0.000 1.052 259 K CA 1.040 57.227 56.287 -0.167 0.000 0.956 259 K CB -0.067 32.373 32.500 -0.099 0.000 0.735 259 K HN 0.512 nan 8.250 nan 0.000 0.451 260 N N 0.651 119.211 118.700 -0.233 0.000 2.207 260 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 260 N C 1.780 177.124 175.510 -0.275 0.000 1.020 260 N CA 0.410 53.333 53.050 -0.213 0.000 0.858 260 N CB 0.161 38.538 38.487 -0.183 0.000 0.991 260 N HN -0.005 nan 8.380 nan 0.000 0.427 261 I N 1.602 121.889 120.570 -0.470 0.000 2.179 261 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 261 I C 1.171 177.129 176.117 -0.265 0.000 1.088 261 I CA 0.986 62.008 61.300 -0.463 0.000 1.357 261 I CB -0.914 36.589 38.000 -0.828 0.000 1.051 261 I HN -0.006 nan 8.210 nan 0.000 0.409 262 S N 0.000 115.553 115.700 -0.244 0.000 2.498 262 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 262 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 262 S CB 0.000 63.130 63.200 -0.116 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517