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 3fsc_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 DYDTWIKNI 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 0.000 175.476 175.510 -0.056 0.000 1.280 3 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 3 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 4 N N 1.276 119.936 118.700 -0.067 0.000 2.653 4 N HA 0.396 5.136 4.740 0.000 0.000 0.261 4 N C -1.699 173.773 175.510 -0.063 0.000 1.216 4 N CA -0.089 52.920 53.050 -0.069 0.000 0.784 4 N CB 0.653 39.084 38.487 -0.095 0.000 1.327 4 N HN 0.503 nan 8.380 nan 0.000 0.539 5 I N 1.237 121.777 120.570 -0.050 0.000 2.406 5 I HA 0.197 4.367 4.170 0.000 0.000 0.290 5 I C 0.886 176.981 176.117 -0.038 0.000 0.999 5 I CA -0.693 60.580 61.300 -0.045 0.000 1.124 5 I CB 1.857 39.828 38.000 -0.049 0.000 1.289 5 I HN 0.286 nan 8.210 nan 0.000 0.441 6 S N 4.133 119.814 115.700 -0.031 0.000 2.568 6 S HA 0.043 4.513 4.470 0.000 0.000 0.282 6 S C 1.115 175.697 174.600 -0.029 0.000 1.338 6 S CA -0.053 58.133 58.200 -0.024 0.000 1.045 6 S CB 0.767 63.960 63.200 -0.012 0.000 0.873 6 S HN 0.594 nan 8.310 nan 0.000 0.516 7 K N 2.099 122.485 120.400 -0.024 0.000 2.283 7 K HA -0.005 4.315 4.320 0.000 0.000 0.202 7 K C 2.162 178.747 176.600 -0.026 0.000 1.048 7 K CA 1.498 57.770 56.287 -0.026 0.000 0.948 7 K CB -0.242 32.246 32.500 -0.019 0.000 0.742 7 K HN 0.709 nan 8.250 nan 0.000 0.458 8 S N -0.702 114.987 115.700 -0.018 0.000 2.527 8 S HA 0.220 4.690 4.470 0.000 0.000 0.222 8 S C 0.882 175.469 174.600 -0.021 0.000 0.985 8 S CA -0.093 58.099 58.200 -0.012 0.000 0.921 8 S CB -0.087 63.114 63.200 0.002 0.000 0.772 8 S HN 0.171 nan 8.310 nan 0.000 0.529 9 A N 2.257 125.056 122.820 -0.035 0.000 2.498 9 A HA 0.508 4.828 4.320 0.000 0.000 0.239 9 A C 0.095 177.612 177.584 -0.113 0.000 1.068 9 A CA -0.166 51.835 52.037 -0.059 0.000 0.766 9 A CB -0.101 18.861 19.000 -0.063 0.000 1.003 9 A HN 0.404 nan 8.150 nan 0.000 0.497 10 I N 3.529 123.983 120.570 -0.193 0.000 2.362 10 I HA 0.284 4.454 4.170 0.000 0.000 0.289 10 I C -0.501 175.339 176.117 -0.462 0.000 0.994 10 I CA -0.483 60.608 61.300 -0.348 0.000 1.158 10 I CB 1.208 38.864 38.000 -0.573 0.000 1.315 10 I HN 0.348 nan 8.210 nan 0.000 0.451 11 I N 6.691 127.052 120.570 -0.348 0.000 2.437 11 I HA 0.275 4.445 4.170 0.000 0.000 0.279 11 I C 0.528 176.470 176.117 -0.292 0.000 1.028 11 I CA -0.882 60.239 61.300 -0.299 0.000 1.142 11 I CB 0.954 38.847 38.000 -0.177 0.000 1.266 11 I HN 0.349 nan 8.210 nan 0.000 0.461 12 K N 4.506 124.679 120.400 -0.378 0.000 2.156 12 K HA 0.130 4.450 4.320 0.000 0.000 0.242 12 K C 0.533 177.070 176.600 -0.106 0.000 1.033 12 K CA -0.380 55.710 56.287 -0.328 0.000 0.878 12 K CB 0.881 32.979 32.500 -0.670 0.000 1.057 12 K HN 0.629 nan 8.250 nan 0.000 0.505 13 E N -1.271 118.966 120.200 0.062 0.000 2.371 13 E HA 0.336 4.687 4.350 0.000 0.000 0.257 13 E C 0.695 177.385 176.600 0.151 0.000 1.134 13 E CA -0.213 56.256 56.400 0.114 0.000 0.919 13 E CB 0.252 30.031 29.700 0.132 0.000 1.025 13 E HN 0.664 nan 8.360 nan 0.000 0.438 14 G N 0.112 108.957 108.800 0.076 0.000 2.225 14 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 14 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 14 G C 0.311 175.228 174.900 0.028 0.000 0.988 14 G CA 0.093 45.227 45.100 0.057 0.000 0.625 14 G HN 0.499 nan 8.290 nan 0.000 0.527 15 V N 2.271 122.190 119.914 0.008 0.000 2.673 15 V HA 0.326 4.446 4.120 0.000 0.000 0.303 15 V C 0.667 176.744 176.094 -0.029 0.000 1.046 15 V CA 0.166 62.451 62.300 -0.025 0.000 1.126 15 V CB 1.141 32.926 31.823 -0.064 0.000 0.934 15 V HN 0.274 nan 8.190 nan 0.000 0.487 16 I N 5.955 126.504 120.570 -0.035 0.000 2.389 16 I HA 0.508 4.678 4.170 0.000 0.000 0.288 16 I C -0.035 176.053 176.117 -0.049 0.000 0.999 16 I CA -0.910 60.369 61.300 -0.036 0.000 1.129 16 I CB 1.450 39.431 38.000 -0.032 0.000 1.288 16 I HN 0.404 nan 8.210 nan 0.000 0.444 17 I N 4.820 125.363 120.570 -0.045 0.000 2.474 17 I HA 0.569 4.739 4.170 0.000 0.000 0.294 17 I C 0.839 176.931 176.117 -0.042 0.000 1.005 17 I CA -0.492 60.779 61.300 -0.049 0.000 1.113 17 I CB 2.038 40.009 38.000 -0.049 0.000 1.289 17 I HN 0.627 nan 8.210 nan 0.000 0.436 18 G N 4.651 113.423 108.800 -0.047 0.000 2.714 18 G HA2 0.330 4.290 3.960 0.000 0.000 0.197 18 G HA3 0.330 4.290 3.960 0.000 0.000 0.197 18 G C -0.303 174.580 174.900 -0.028 0.000 1.449 18 G CA -0.095 44.984 45.100 -0.034 0.000 1.065 18 G HN 0.502 nan 8.290 nan 0.000 0.575 19 E N -0.207 119.980 120.200 -0.021 0.000 2.222 19 E HA 0.265 4.615 4.350 0.000 0.000 0.267 19 E C -0.323 176.261 176.600 -0.026 0.000 0.963 19 E CA -0.748 55.639 56.400 -0.022 0.000 0.837 19 E CB 1.488 31.180 29.700 -0.013 0.000 1.183 19 E HN 0.441 nan 8.360 nan 0.000 0.403 20 N N 0.218 118.899 118.700 -0.032 0.000 2.738 20 N HA -0.162 4.578 4.740 0.000 0.000 0.249 20 N C -1.707 173.776 175.510 -0.044 0.000 1.047 20 N CA 0.377 53.404 53.050 -0.039 0.000 0.707 20 N CB -0.897 37.572 38.487 -0.031 0.000 0.937 20 N HN 0.121 nan 8.380 nan 0.000 0.545 21 V N 0.673 120.557 119.914 -0.051 0.000 2.459 21 V HA 0.579 4.699 4.120 0.000 0.000 0.295 21 V C 0.488 176.537 176.094 -0.075 0.000 1.029 21 V CA -0.352 61.917 62.300 -0.051 0.000 0.874 21 V CB 2.086 33.882 31.823 -0.044 0.000 0.985 21 V HN 0.263 nan 8.190 nan 0.000 0.438 22 T N 6.388 120.888 114.554 -0.091 0.000 2.847 22 T HA 0.631 4.981 4.350 0.000 0.000 0.291 22 T C -0.492 174.186 174.700 -0.035 0.000 0.998 22 T CA -0.110 61.901 62.100 -0.149 0.000 0.967 22 T CB 0.698 69.305 68.868 -0.435 0.000 0.954 22 T HN 0.395 nan 8.240 nan 0.000 0.441 23 I N 3.245 123.800 120.570 -0.025 0.000 2.411 23 I HA 0.330 4.500 4.170 0.000 0.000 0.284 23 I C 0.650 176.775 176.117 0.013 0.000 1.012 23 I CA -0.807 60.501 61.300 0.014 0.000 1.119 23 I CB 1.678 39.666 38.000 -0.020 0.000 1.261 23 I HN 0.537 nan 8.210 nan 0.000 0.448 24 E N 3.752 123.985 120.200 0.056 0.000 2.605 24 E HA 0.104 4.454 4.350 0.000 0.000 0.255 24 E C -0.687 175.927 176.600 0.024 0.000 1.369 24 E CA -0.732 55.697 56.400 0.047 0.000 1.017 24 E CB 0.607 30.359 29.700 0.086 0.000 1.086 24 E HN 0.398 nan 8.360 nan 0.000 0.605 25 D N 1.682 122.096 120.400 0.024 0.000 2.488 25 D HA -0.027 4.613 4.640 0.000 0.000 0.238 25 D C -0.159 176.156 176.300 0.026 0.000 1.138 25 D CA 0.509 54.520 54.000 0.018 0.000 0.873 25 D CB 0.055 40.866 40.800 0.019 0.000 1.183 25 D HN 0.334 nan 8.370 nan 0.000 0.458 26 N N 0.264 118.979 118.700 0.025 0.000 2.735 26 N HA -0.174 4.566 4.740 0.000 0.000 0.248 26 N C -0.727 174.822 175.510 0.065 0.000 1.083 26 N CA 0.299 53.376 53.050 0.045 0.000 0.703 26 N CB -1.272 37.244 38.487 0.049 0.000 1.005 26 N HN 0.126 nan 8.380 nan 0.000 0.550 27 V N 0.429 120.369 119.914 0.042 0.000 2.716 27 V HA 0.421 4.541 4.120 0.000 0.000 0.304 27 V C 0.007 176.132 176.094 0.053 0.000 1.053 27 V CA -0.574 61.754 62.300 0.048 0.000 0.984 27 V CB 1.739 33.568 31.823 0.010 0.000 1.021 27 V HN 0.276 nan 8.190 nan 0.000 0.467 28 Y N 4.380 124.609 120.300 -0.119 0.000 2.338 28 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 28 Y C -0.451 175.202 175.900 -0.412 0.000 0.968 28 Y CA -0.882 57.090 58.100 -0.213 0.000 1.123 28 Y CB 1.406 39.785 38.460 -0.135 0.000 1.165 28 Y HN 0.460 nan 8.280 nan 0.000 0.452 29 I N 5.905 126.285 120.570 -0.317 0.000 2.359 29 I HA 0.185 4.355 4.170 0.000 0.000 0.284 29 I C -0.334 175.583 176.117 -0.333 0.000 1.018 29 I CA -0.669 60.458 61.300 -0.288 0.000 1.173 29 I CB 0.930 38.802 38.000 -0.213 0.000 1.326 29 I HN 0.643 nan 8.210 nan 0.000 0.462 30 D N 4.594 124.830 120.400 -0.273 0.000 2.363 30 D HA 0.046 4.686 4.640 0.000 0.000 0.240 30 D C -0.321 175.893 176.300 -0.144 0.000 1.236 30 D CA 0.269 54.158 54.000 -0.185 0.000 0.927 30 D CB 0.540 41.309 40.800 -0.052 0.000 1.150 30 D HN 0.134 nan 8.370 nan 0.000 0.458 31 Y N 0.121 120.437 120.300 0.027 0.000 3.032 31 Y HA 0.089 4.639 4.550 0.000 0.000 0.344 31 Y C 1.959 177.858 175.900 -0.003 0.000 1.273 31 Y CA 1.086 59.191 58.100 0.008 0.000 1.588 31 Y CB -0.362 38.117 38.460 0.031 0.000 1.209 31 Y HN 0.576 nan 8.280 nan 0.000 0.597 32 G N 0.995 109.891 108.800 0.161 0.000 2.166 32 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 32 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 32 G C 0.148 175.067 174.900 0.031 0.000 0.986 32 G CA -0.142 45.007 45.100 0.081 0.000 0.683 32 G HN 0.792 nan 8.290 nan 0.000 0.527 33 C N -0.105 119.197 119.300 0.003 0.000 2.700 33 C HA 0.560 5.020 4.460 0.000 0.000 0.397 33 C C 1.128 176.094 174.990 -0.040 0.000 1.301 33 C CA -0.249 58.755 59.018 -0.024 0.000 2.219 33 C CB 0.163 27.871 27.740 -0.052 0.000 2.699 33 C HN 0.425 nan 8.230 nan 0.000 0.669 34 I N 3.622 124.159 120.570 -0.056 0.000 2.355 34 I HA 0.339 4.509 4.170 0.000 0.000 0.288 34 I C -0.438 175.617 176.117 -0.102 0.000 0.999 34 I CA 0.005 61.257 61.300 -0.080 0.000 1.163 34 I CB 0.762 38.704 38.000 -0.097 0.000 1.316 34 I HN 0.375 nan 8.210 nan 0.000 0.454 35 I N 6.845 127.358 120.570 -0.095 0.000 2.330 35 I HA 0.389 4.559 4.170 0.000 0.000 0.286 35 I C 0.530 176.578 176.117 -0.114 0.000 1.025 35 I CA -0.414 60.828 61.300 -0.097 0.000 1.197 35 I CB 0.531 38.487 38.000 -0.073 0.000 1.358 35 I HN 0.562 nan 8.210 nan 0.000 0.467 36 R N 3.085 123.488 120.500 -0.161 0.000 2.574 36 R HA 0.260 4.600 4.340 0.000 0.000 0.266 36 R C -0.314 175.922 176.300 -0.108 0.000 1.157 36 R CA -0.896 55.093 56.100 -0.184 0.000 1.187 36 R CB 0.732 30.816 30.300 -0.361 0.000 1.179 36 R HN 0.426 nan 8.270 nan 0.000 0.600 37 D N 1.733 122.090 120.400 -0.071 0.000 2.390 37 D HA -0.056 4.584 4.640 0.000 0.000 0.236 37 D C 0.172 176.457 176.300 -0.025 0.000 1.189 37 D CA 0.504 54.485 54.000 -0.031 0.000 0.887 37 D CB 0.152 40.953 40.800 0.002 0.000 1.198 37 D HN 0.426 nan 8.370 nan 0.000 0.444 38 N N -0.773 117.917 118.700 -0.016 0.000 2.727 38 N HA -0.159 4.581 4.740 0.000 0.000 0.251 38 N C -1.189 174.324 175.510 0.005 0.000 1.040 38 N CA 0.306 53.353 53.050 -0.004 0.000 0.712 38 N CB -1.233 37.258 38.487 0.006 0.000 0.912 38 N HN 0.108 nan 8.380 nan 0.000 0.545 39 V N 0.498 120.412 119.914 0.001 0.000 2.588 39 V HA 0.305 4.425 4.120 0.000 0.000 0.304 39 V C 0.105 176.241 176.094 0.069 0.000 1.042 39 V CA -0.707 61.604 62.300 0.018 0.000 0.877 39 V CB 2.353 34.166 31.823 -0.016 0.000 0.996 39 V HN 0.417 nan 8.190 nan 0.000 0.425 40 H N 5.086 124.134 119.070 -0.038 0.000 2.638 40 H HA 0.634 5.190 4.556 0.000 0.000 0.317 40 H C -1.147 174.159 175.328 -0.036 0.000 1.006 40 H CA -0.842 55.185 56.048 -0.035 0.000 1.222 40 H CB 1.173 30.916 29.762 -0.031 0.000 1.419 40 H HN 0.580 nan 8.280 nan 0.000 0.489 41 I N 6.345 127.051 120.570 0.228 0.000 2.328 41 I HA 0.169 4.339 4.170 0.000 0.000 0.287 41 I C -0.074 176.089 176.117 0.077 0.000 1.012 41 I CA -0.682 60.656 61.300 0.064 0.000 1.195 41 I CB 1.330 39.354 38.000 0.039 0.000 1.350 41 I HN 0.455 nan 8.210 nan 0.000 0.464 42 K N 5.693 126.055 120.400 -0.064 0.000 2.276 42 K HA 0.135 4.455 4.320 0.000 0.000 0.259 42 K C 0.158 176.765 176.600 0.012 0.000 1.001 42 K CA -0.668 55.593 56.287 -0.043 0.000 0.927 42 K CB 0.548 32.967 32.500 -0.136 0.000 0.969 42 K HN 0.548 nan 8.250 nan 0.000 0.490 43 K N -0.165 120.250 120.400 0.026 0.000 2.561 43 K HA -0.062 4.259 4.320 0.000 0.000 0.280 43 K C 0.738 177.356 176.600 0.029 0.000 0.975 43 K CA 0.642 56.947 56.287 0.030 0.000 1.024 43 K CB -0.019 32.499 32.500 0.030 0.000 0.883 43 K HN 0.786 nan 8.250 nan 0.000 0.496 44 G N 1.553 110.378 108.800 0.041 0.000 2.205 44 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 44 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 44 G C -0.041 174.902 174.900 0.071 0.000 0.980 44 G CA 0.352 45.483 45.100 0.051 0.000 0.632 44 G HN 0.711 nan 8.290 nan 0.000 0.533 45 S N -0.142 115.599 115.700 0.067 0.000 2.579 45 S HA 0.544 5.014 4.470 0.000 0.000 0.275 45 S C -0.311 174.374 174.600 0.141 0.000 1.345 45 S CA -0.005 58.250 58.200 0.091 0.000 1.031 45 S CB 1.141 64.378 63.200 0.061 0.000 0.892 45 S HN 0.711 nan 8.310 nan 0.000 0.529 46 F N 3.337 123.293 119.950 0.009 0.000 2.444 46 F HA 0.564 5.091 4.527 0.000 0.000 0.342 46 F C -1.005 174.802 175.800 0.013 0.000 1.121 46 F CA -0.923 57.082 58.000 0.009 0.000 0.997 46 F CB 0.616 39.564 39.000 -0.086 0.000 1.130 46 F HN 0.278 nan 8.300 nan 0.000 0.454 47 I N 5.902 126.224 120.570 -0.412 0.000 2.382 47 I HA 0.301 4.471 4.170 0.000 0.000 0.286 47 I C 0.682 176.614 176.117 -0.309 0.000 1.002 47 I CA -0.514 60.674 61.300 -0.187 0.000 1.135 47 I CB 0.772 38.695 38.000 -0.128 0.000 1.288 47 I HN 0.723 nan 8.210 nan 0.000 0.448 48 G N 4.441 113.268 108.800 0.045 0.000 2.544 48 G HA2 0.377 4.337 3.960 0.000 0.000 0.242 48 G HA3 0.377 4.337 3.960 0.000 0.000 0.242 48 G C 0.403 175.349 174.900 0.077 0.000 1.247 48 G CA -0.308 44.897 45.100 0.175 0.000 0.840 48 G HN 0.853 nan 8.290 nan 0.000 0.578 49 A N 1.693 124.596 122.820 0.137 0.000 2.608 49 A HA 0.192 4.512 4.320 0.000 0.000 0.239 49 A C 1.500 179.146 177.584 0.104 0.000 1.018 49 A CA 1.012 53.132 52.037 0.139 0.000 0.766 49 A CB -0.246 18.886 19.000 0.220 0.000 0.928 49 A HN 1.189 nan 8.150 nan 0.000 0.512 50 R N 0.443 120.990 120.500 0.077 0.000 4.000 50 R HA -0.156 4.184 4.340 0.000 0.000 0.362 50 R C 0.366 176.685 176.300 0.032 0.000 1.183 50 R CA 0.879 57.011 56.100 0.053 0.000 1.011 50 R CB -2.594 27.744 30.300 0.063 0.000 1.501 50 R HN 0.682 nan 8.270 nan 0.000 0.553 51 S N 0.515 116.229 115.700 0.023 0.000 2.600 51 S HA 0.488 4.958 4.470 0.000 0.000 0.265 51 S C 0.652 175.240 174.600 -0.021 0.000 1.325 51 S CA -0.091 58.115 58.200 0.010 0.000 1.002 51 S CB 0.964 64.170 63.200 0.010 0.000 0.921 51 S HN 0.215 nan 8.310 nan 0.000 0.554 52 I N 2.166 122.714 120.570 -0.037 0.000 2.468 52 I HA 0.343 4.513 4.170 0.000 0.000 0.284 52 I C -0.988 175.069 176.117 -0.100 0.000 1.038 52 I CA -0.250 60.997 61.300 -0.088 0.000 1.083 52 I CB 1.010 38.941 38.000 -0.113 0.000 1.223 52 I HN 0.247 nan 8.210 nan 0.000 0.443 53 L N 5.070 126.227 121.223 -0.110 0.000 2.325 53 L HA 0.628 4.969 4.340 0.000 0.000 0.278 53 L C 0.955 177.735 176.870 -0.151 0.000 1.023 53 L CA -0.593 54.188 54.840 -0.099 0.000 0.811 53 L CB 1.712 43.734 42.059 -0.063 0.000 1.249 53 L HN 0.929 nan 8.230 nan 0.000 0.431 54 G N 1.682 110.396 108.800 -0.143 0.000 2.248 54 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 54 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 54 G C 0.022 174.730 174.900 -0.320 0.000 1.082 54 G CA 0.166 45.169 45.100 -0.162 0.000 0.863 54 G HN 0.767 nan 8.290 nan 0.000 0.495 55 E N 0.043 119.993 120.200 -0.417 0.000 2.442 55 E HA 0.319 4.670 4.350 0.000 0.000 0.262 55 E C 0.482 176.652 176.600 -0.717 0.000 1.004 55 E CA -0.444 55.543 56.400 -0.688 0.000 0.928 55 E CB 0.079 29.330 29.700 -0.747 0.000 0.937 55 E HN 0.332 nan 8.360 nan 0.000 0.446 56 Y N 3.514 123.497 120.300 -0.528 0.000 2.805 56 Y HA 0.039 4.589 4.550 0.000 0.000 0.331 56 Y C 0.362 176.136 175.900 -0.210 0.000 1.241 56 Y CA 0.059 57.901 58.100 -0.430 0.000 1.546 56 Y CB -0.241 37.835 38.460 -0.641 0.000 1.248 56 Y HN 0.417 nan 8.280 nan 0.000 0.559 57 L N 2.630 123.900 121.223 0.078 0.000 2.475 57 L HA 0.102 4.442 4.340 0.000 0.000 0.253 57 L C 1.537 178.572 176.870 0.274 0.000 1.198 57 L CA 0.168 55.089 54.840 0.135 0.000 0.814 57 L CB 0.319 42.258 42.059 -0.199 0.000 1.134 57 L HN 0.590 nan 8.230 nan 0.000 0.478 58 V N 1.243 121.323 119.914 0.277 0.000 2.380 58 V HA -0.280 3.840 4.120 0.000 0.000 0.251 58 V C 1.900 178.179 176.094 0.308 0.000 1.063 58 V CA 2.126 64.632 62.300 0.343 0.000 1.055 58 V CB -0.593 31.338 31.823 0.179 0.000 0.657 58 V HN 1.109 nan 8.190 nan 0.000 0.455 59 D N -0.887 119.625 120.400 0.187 0.000 2.265 59 D HA -0.286 4.354 4.640 0.000 0.000 0.208 59 D C 1.929 178.282 176.300 0.089 0.000 0.977 59 D CA 1.405 55.491 54.000 0.143 0.000 0.871 59 D CB -0.735 40.163 40.800 0.164 0.000 0.925 59 D HN 0.534 nan 8.370 nan 0.000 0.485 60 F N 1.069 120.953 119.950 -0.110 0.000 2.146 60 F HA -0.141 4.386 4.527 0.000 0.000 0.298 60 F C 1.627 177.191 175.800 -0.393 0.000 1.096 60 F CA 0.995 58.777 58.000 -0.363 0.000 1.275 60 F CB -0.547 37.989 39.000 -0.774 0.000 1.008 60 F HN -0.154 nan 8.300 nan 0.000 0.480 61 Y N 0.624 120.854 120.300 -0.117 0.000 2.569 61 Y HA -0.171 4.379 4.550 0.000 0.000 0.293 61 Y C 2.177 177.948 175.900 -0.216 0.000 1.144 61 Y CA 0.856 58.833 58.100 -0.206 0.000 1.321 61 Y CB -1.276 37.190 38.460 0.008 0.000 0.982 61 Y HN 0.143 nan 8.280 nan 0.000 0.558 62 N N 0.551 119.207 118.700 -0.072 0.000 2.069 62 N HA -0.141 4.599 4.740 0.000 0.000 0.191 62 N C 0.705 176.139 175.510 -0.126 0.000 1.031 62 N CA 1.965 54.977 53.050 -0.063 0.000 0.852 62 N CB -0.260 38.197 38.487 -0.050 0.000 1.018 62 N HN 0.608 nan 8.380 nan 0.000 0.423 63 D N -2.313 117.946 120.400 -0.236 0.000 2.602 63 D HA 0.165 4.805 4.640 0.000 0.000 0.265 63 D C -0.332 175.728 176.300 -0.400 0.000 1.454 63 D CA -0.306 53.550 54.000 -0.240 0.000 0.795 63 D CB -0.176 40.522 40.800 -0.170 0.000 1.140 63 D HN -0.041 nan 8.370 nan 0.000 0.486 64 R N -0.302 119.743 120.500 -0.758 0.000 3.641 64 R HA -0.165 4.175 4.340 0.000 0.000 0.286 64 R C -0.779 174.993 176.300 -0.880 0.000 1.153 64 R CA 0.572 55.924 56.100 -1.247 0.000 0.775 64 R CB -2.118 27.793 30.300 -0.649 0.000 1.215 64 R HN 0.367 nan 8.270 nan 0.000 0.474 65 I N 0.604 120.790 120.570 -0.640 0.000 2.389 65 I HA 0.133 4.303 4.170 0.000 0.000 0.288 65 I C 0.119 176.225 176.117 -0.018 0.000 0.999 65 I CA -0.870 60.308 61.300 -0.203 0.000 1.129 65 I CB 1.525 39.452 38.000 -0.123 0.000 1.288 65 I HN 0.009 nan 8.210 nan 0.000 0.444 66 N N 6.091 124.942 118.700 0.252 0.000 2.405 66 N HA 0.134 4.874 4.740 0.000 0.000 0.260 66 N C -0.497 175.112 175.510 0.165 0.000 1.152 66 N CA -0.040 53.214 53.050 0.339 0.000 0.948 66 N CB 0.432 39.092 38.487 0.288 0.000 1.111 66 N HN 0.277 nan 8.380 nan 0.000 0.485 67 K N 1.688 122.187 120.400 0.165 0.000 2.102 67 K HA 0.231 4.551 4.320 0.000 0.000 0.244 67 K C 0.152 176.715 176.600 -0.061 0.000 1.021 67 K CA -0.313 55.993 56.287 0.032 0.000 0.913 67 K CB 0.451 32.953 32.500 0.004 0.000 1.062 67 K HN 0.326 nan 8.250 nan 0.000 0.485 68 K N 2.268 122.521 120.400 -0.244 0.000 2.292 68 K HA 0.067 4.387 4.320 0.000 0.000 0.290 68 K C -0.899 175.426 176.600 -0.459 0.000 1.083 68 K CA -0.055 56.087 56.287 -0.240 0.000 0.918 68 K CB 0.076 32.487 32.500 -0.149 0.000 1.089 68 K HN 0.547 nan 8.250 nan 0.000 0.473 69 H N 4.884 123.969 119.070 0.026 0.000 2.488 69 H HA 0.200 4.756 4.556 0.000 0.000 0.237 69 H C -2.520 172.814 175.328 0.010 0.000 1.395 69 H CA -2.158 53.905 56.048 0.024 0.000 1.491 69 H CB 0.950 30.736 29.762 0.039 0.000 1.567 69 H HN 0.472 nan 8.280 nan 0.000 0.508 70 P HA -0.086 nan 4.420 nan 0.000 0.263 70 P C -0.001 177.326 177.300 0.045 0.000 1.175 70 P CA -0.099 63.032 63.100 0.051 0.000 0.761 70 P CB 0.856 32.577 31.700 0.036 0.000 0.794 71 L N 4.654 125.893 121.223 0.027 0.000 2.346 71 L HA 0.616 4.956 4.340 0.000 0.000 0.276 71 L C -1.127 175.739 176.870 -0.007 0.000 1.006 71 L CA -0.506 54.333 54.840 -0.001 0.000 0.817 71 L CB 1.089 43.140 42.059 -0.013 0.000 1.272 71 L HN 0.237 nan 8.230 nan 0.000 0.421 72 I N 5.873 126.411 120.570 -0.054 0.000 2.498 72 I HA 0.463 4.633 4.170 0.000 0.000 0.290 72 I C -0.817 175.207 176.117 -0.155 0.000 1.032 72 I CA -0.440 60.797 61.300 -0.105 0.000 1.073 72 I CB 2.037 39.956 38.000 -0.135 0.000 1.251 72 I HN 0.509 nan 8.210 nan 0.000 0.426 73 I N 4.481 124.951 120.570 -0.167 0.000 2.406 73 I HA 0.422 4.592 4.170 0.000 0.000 0.290 73 I C 0.859 176.873 176.117 -0.171 0.000 0.999 73 I CA -0.403 60.801 61.300 -0.159 0.000 1.124 73 I CB 1.879 39.830 38.000 -0.083 0.000 1.289 73 I HN 0.669 nan 8.210 nan 0.000 0.441 74 G N 4.684 113.386 108.800 -0.163 0.000 2.683 74 G HA2 0.162 4.122 3.960 0.000 0.000 0.260 74 G HA3 0.162 4.122 3.960 0.000 0.000 0.260 74 G C -0.152 174.703 174.900 -0.075 0.000 1.238 74 G CA -0.466 44.555 45.100 -0.132 0.000 0.934 74 G HN 0.675 nan 8.290 nan 0.000 0.534 75 E N -0.417 119.748 120.200 -0.058 0.000 2.398 75 E HA 0.062 4.412 4.350 0.000 0.000 0.263 75 E C -0.019 176.579 176.600 -0.003 0.000 1.046 75 E CA 0.213 56.599 56.400 -0.024 0.000 0.908 75 E CB 0.366 30.055 29.700 -0.018 0.000 0.963 75 E HN 0.552 nan 8.360 nan 0.000 0.431 76 N N -0.298 118.410 118.700 0.014 0.000 2.740 76 N HA -0.224 4.516 4.740 0.000 0.000 0.248 76 N C -0.865 174.663 175.510 0.030 0.000 1.062 76 N CA 0.246 53.308 53.050 0.021 0.000 0.704 76 N CB -0.887 37.602 38.487 0.003 0.000 0.968 76 N HN 0.588 nan 8.380 nan 0.000 0.547 77 A N 0.201 123.057 122.820 0.060 0.000 2.386 77 A HA 0.530 4.850 4.320 0.000 0.000 0.248 77 A C 0.446 178.069 177.584 0.065 0.000 1.082 77 A CA -0.098 51.993 52.037 0.091 0.000 0.789 77 A CB 0.561 19.657 19.000 0.160 0.000 1.025 77 A HN 0.381 nan 8.150 nan 0.000 0.490 78 L N 3.120 124.333 121.223 -0.015 0.000 2.457 78 L HA 0.463 4.803 4.340 0.000 0.000 0.252 78 L C -1.272 175.532 176.870 -0.110 0.000 1.132 78 L CA -0.284 54.522 54.840 -0.057 0.000 0.938 78 L CB 0.043 42.002 42.059 -0.167 0.000 1.246 78 L HN 0.641 nan 8.230 nan 0.000 0.476 79 I N 3.810 124.402 120.570 0.037 0.000 2.304 79 I HA 0.330 4.500 4.170 0.000 0.000 0.291 79 I C 0.569 176.713 176.117 0.046 0.000 1.018 79 I CA -0.480 60.815 61.300 -0.009 0.000 1.260 79 I CB 1.157 39.206 38.000 0.081 0.000 1.390 79 I HN 0.564 nan 8.210 nan 0.000 0.475 80 R N 2.834 123.257 120.500 -0.129 0.000 2.668 80 R HA 0.257 4.597 4.340 0.000 0.000 0.268 80 R C 0.422 176.682 176.300 -0.066 0.000 1.232 80 R CA -0.475 55.509 56.100 -0.194 0.000 1.166 80 R CB 0.330 30.262 30.300 -0.612 0.000 1.179 80 R HN 0.655 nan 8.270 nan 0.000 0.606 81 T N -0.845 113.703 114.554 -0.010 0.000 2.932 81 T HA 0.015 4.365 4.350 0.000 0.000 0.312 81 T C 0.079 174.845 174.700 0.109 0.000 1.071 81 T CA -0.340 61.845 62.100 0.141 0.000 1.128 81 T CB 0.320 69.348 68.868 0.265 0.000 0.984 81 T HN 0.677 nan 8.240 nan 0.000 0.549 82 E N 0.012 120.269 120.200 0.094 0.000 2.403 82 E HA -0.240 4.110 4.350 0.000 0.000 0.241 82 E C -0.194 176.440 176.600 0.056 0.000 1.201 82 E CA 0.516 56.960 56.400 0.072 0.000 0.721 82 E CB -1.951 27.800 29.700 0.085 0.000 1.245 82 E HN 0.731 nan 8.360 nan 0.000 0.392 83 N N 0.179 118.904 118.700 0.042 0.000 2.529 83 N HA 0.275 5.015 4.740 0.000 0.000 0.278 83 N C -0.654 174.883 175.510 0.046 0.000 1.146 83 N CA -0.187 52.889 53.050 0.043 0.000 0.980 83 N CB 1.284 39.796 38.487 0.041 0.000 1.124 83 N HN -0.138 nan 8.380 nan 0.000 0.458 84 V N 4.272 124.226 119.914 0.065 0.000 2.409 84 V HA 0.450 4.570 4.120 0.000 0.000 0.291 84 V C -0.119 176.047 176.094 0.120 0.000 1.020 84 V CA -0.481 61.860 62.300 0.069 0.000 0.848 84 V CB 1.145 33.029 31.823 0.101 0.000 0.990 84 V HN 0.507 nan 8.190 nan 0.000 0.430 85 I N 5.093 125.712 120.570 0.082 0.000 2.447 85 I HA 0.442 4.612 4.170 0.000 0.000 0.287 85 I C -0.648 175.536 176.117 0.112 0.000 1.023 85 I CA -0.652 60.719 61.300 0.118 0.000 1.083 85 I CB 1.799 39.830 38.000 0.051 0.000 1.245 85 I HN 0.464 nan 8.210 nan 0.000 0.434 86 Y N 3.242 123.511 120.300 -0.052 0.000 2.330 86 Y HA 0.349 4.900 4.550 0.000 0.000 0.341 86 Y C 1.455 177.320 175.900 -0.058 0.000 1.278 86 Y CA -0.266 57.800 58.100 -0.056 0.000 1.453 86 Y CB 0.858 39.291 38.460 -0.045 0.000 1.342 86 Y HN 0.623 nan 8.280 nan 0.000 0.590 87 G N -0.241 108.602 108.800 0.071 0.000 2.580 87 G HA2 0.236 4.196 3.960 0.000 0.000 0.278 87 G HA3 0.236 4.196 3.960 0.000 0.000 0.278 87 G C -0.609 174.337 174.900 0.075 0.000 1.212 87 G CA -0.281 44.857 45.100 0.064 0.000 0.939 87 G HN 0.832 nan 8.290 nan 0.000 0.513 88 D N -1.470 118.983 120.400 0.089 0.000 2.981 88 D HA -0.125 4.516 4.640 0.000 0.000 0.223 88 D C 0.376 176.674 176.300 -0.003 0.000 1.151 88 D CA 1.650 55.687 54.000 0.063 0.000 0.827 88 D CB -1.363 39.487 40.800 0.084 0.000 1.101 88 D HN 0.414 nan 8.370 nan 0.000 0.426 89 T N -0.175 114.370 114.554 -0.016 0.000 2.907 89 T HA 0.774 5.124 4.350 0.000 0.000 0.292 89 T C 0.197 174.844 174.700 -0.088 0.000 1.043 89 T CA -0.501 61.562 62.100 -0.063 0.000 1.003 89 T CB 1.980 70.809 68.868 -0.065 0.000 1.084 89 T HN -0.018 nan 8.240 nan 0.000 0.483 90 I N 2.522 123.016 120.570 -0.126 0.000 2.466 90 I HA 0.528 4.698 4.170 0.000 0.000 0.289 90 I C -0.898 175.076 176.117 -0.238 0.000 1.026 90 I CA -0.631 60.578 61.300 -0.152 0.000 1.078 90 I CB 1.722 39.655 38.000 -0.110 0.000 1.249 90 I HN 0.416 nan 8.210 nan 0.000 0.429 91 I N 4.610 125.004 120.570 -0.293 0.000 2.465 91 I HA 0.483 4.653 4.170 0.000 0.000 0.291 91 I C 0.802 176.722 176.117 -0.327 0.000 1.014 91 I CA -0.423 60.611 61.300 -0.443 0.000 1.093 91 I CB 1.993 39.577 38.000 -0.693 0.000 1.267 91 I HN 0.657 nan 8.210 nan 0.000 0.431 92 G N 4.071 112.694 108.800 -0.295 0.000 2.516 92 G HA2 0.169 4.129 3.960 0.000 0.000 0.276 92 G HA3 0.169 4.129 3.960 0.000 0.000 0.276 92 G C -0.394 174.421 174.900 -0.143 0.000 1.390 92 G CA -0.385 44.600 45.100 -0.191 0.000 1.050 92 G HN 0.535 nan 8.290 nan 0.000 0.519 93 D N -0.738 119.601 120.400 -0.102 0.000 2.358 93 D HA 0.125 4.765 4.640 0.000 0.000 0.244 93 D C 0.430 176.697 176.300 -0.055 0.000 1.163 93 D CA 0.092 54.053 54.000 -0.065 0.000 0.945 93 D CB 0.365 41.132 40.800 -0.054 0.000 1.152 93 D HN 0.514 nan 8.370 nan 0.000 0.451 94 N N -0.720 117.963 118.700 -0.028 0.000 2.721 94 N HA -0.259 4.481 4.740 0.000 0.000 0.249 94 N C -0.610 174.890 175.510 -0.016 0.000 1.072 94 N CA -0.025 52.999 53.050 -0.043 0.000 0.710 94 N CB -1.185 37.239 38.487 -0.104 0.000 0.993 94 N HN 0.274 nan 8.380 nan 0.000 0.547 95 F N 1.868 121.728 119.950 -0.149 0.000 2.429 95 F HA 0.374 4.901 4.527 -0.000 0.000 0.348 95 F C 0.526 176.245 175.800 -0.136 0.000 1.109 95 F CA -0.360 57.545 58.000 -0.159 0.000 1.232 95 F CB 0.976 39.894 39.000 -0.136 0.000 1.157 95 F HN 0.156 nan 8.300 nan 0.000 0.564 96 Q N 3.580 122.950 119.800 -0.717 0.000 2.359 96 Q HA 0.595 4.935 4.340 0.000 0.000 0.274 96 Q C -1.527 173.986 176.000 -0.812 0.000 1.074 96 Q CA -0.658 54.780 55.803 -0.608 0.000 0.810 96 Q CB 2.058 30.574 28.738 -0.370 0.000 1.342 96 Q HN 0.834 nan 8.270 nan 0.000 0.427 97 T N -0.315 113.872 114.554 -0.612 0.000 2.865 97 T HA 0.840 5.191 4.350 0.000 0.000 0.294 97 T C 0.222 174.703 174.700 -0.365 0.000 1.119 97 T CA -0.391 61.408 62.100 -0.502 0.000 1.007 97 T CB 1.476 70.088 68.868 -0.427 0.000 1.225 97 T HN 0.651 nan 8.240 nan 0.000 0.515 98 G N -0.594 108.032 108.800 -0.289 0.000 2.543 98 G HA2 0.484 4.444 3.960 0.000 0.000 0.267 98 G HA3 0.484 4.444 3.960 0.000 0.000 0.267 98 G C -0.495 174.217 174.900 -0.313 0.000 1.406 98 G CA -0.801 44.144 45.100 -0.257 0.000 1.048 98 G HN 0.869 nan 8.290 nan 0.000 0.548 99 H N 0.067 119.116 119.070 -0.035 0.000 2.582 99 H HA 0.205 4.761 4.556 0.000 0.000 0.345 99 H C -0.062 175.270 175.328 0.008 0.000 1.104 99 H CA 0.097 56.142 56.048 -0.005 0.000 1.390 99 H CB 0.939 30.705 29.762 0.007 0.000 1.461 99 H HN 0.494 nan 8.280 nan 0.000 0.551 100 K N 0.597 121.063 120.400 0.109 0.000 3.148 100 K HA -0.146 4.174 4.320 0.000 0.000 0.267 100 K C -0.725 175.911 176.600 0.060 0.000 0.996 100 K CA -0.059 56.279 56.287 0.085 0.000 0.737 100 K CB -1.172 31.388 32.500 0.099 0.000 1.308 100 K HN 0.221 nan 8.250 nan 0.000 0.470 101 V N 0.792 120.728 119.914 0.037 0.000 2.644 101 V HA 0.287 4.407 4.120 0.000 0.000 0.295 101 V C 0.689 176.814 176.094 0.052 0.000 1.053 101 V CA -0.211 62.107 62.300 0.030 0.000 0.987 101 V CB 1.995 33.818 31.823 -0.000 0.000 1.006 101 V HN 0.280 nan 8.190 nan 0.000 0.472 102 T N 5.355 119.939 114.554 0.050 0.000 2.812 102 T HA 0.686 5.036 4.350 0.000 0.000 0.282 102 T C -0.554 174.163 174.700 0.028 0.000 0.990 102 T CA -0.175 61.964 62.100 0.066 0.000 0.960 102 T CB 1.033 69.946 68.868 0.075 0.000 0.948 102 T HN 0.391 nan 8.240 nan 0.000 0.438 103 I N 2.754 123.352 120.570 0.047 0.000 2.439 103 I HA 0.428 4.598 4.170 0.000 0.000 0.285 103 I C 0.540 176.619 176.117 -0.063 0.000 1.021 103 I CA -0.896 60.394 61.300 -0.017 0.000 1.091 103 I CB 1.896 39.896 38.000 0.000 0.000 1.242 103 I HN 0.346 nan 8.210 nan 0.000 0.439 104 R N 3.712 124.076 120.500 -0.228 0.000 2.668 104 R HA 0.203 4.543 4.340 0.000 0.000 0.268 104 R C 0.352 176.542 176.300 -0.184 0.000 1.232 104 R CA -0.564 55.265 56.100 -0.451 0.000 1.166 104 R CB 0.551 30.541 30.300 -0.516 0.000 1.179 104 R HN 0.603 nan 8.270 nan 0.000 0.606 105 E N 1.057 121.161 120.200 -0.161 0.000 2.342 105 E HA -0.044 4.306 4.350 0.000 0.000 0.257 105 E C -0.482 176.029 176.600 -0.148 0.000 1.150 105 E CA -0.421 55.952 56.400 -0.045 0.000 0.926 105 E CB 0.390 30.098 29.700 0.013 0.000 1.074 105 E HN 0.544 nan 8.360 nan 0.000 0.449 106 N N -0.383 118.214 118.700 -0.172 0.000 2.725 106 N HA -0.125 4.615 4.740 0.000 0.000 0.249 106 N C -1.049 174.316 175.510 -0.241 0.000 1.103 106 N CA 1.296 54.167 53.050 -0.297 0.000 0.707 106 N CB -1.486 36.547 38.487 -0.757 0.000 1.043 106 N HN 0.531 nan 8.380 nan 0.000 0.553 107 T N 0.443 114.907 114.554 -0.149 0.000 2.856 107 T HA 0.490 4.840 4.350 0.000 0.000 0.283 107 T C 0.252 174.875 174.700 -0.129 0.000 1.008 107 T CA -0.544 61.480 62.100 -0.127 0.000 0.997 107 T CB 2.581 71.366 68.868 -0.138 0.000 0.992 107 T HN 0.174 nan 8.240 nan 0.000 0.454 108 K N 3.103 123.423 120.400 -0.134 0.000 2.376 108 K HA 0.658 4.978 4.320 0.000 0.000 0.257 108 K C -1.610 174.784 176.600 -0.344 0.000 0.939 108 K CA -0.501 55.678 56.287 -0.180 0.000 0.809 108 K CB 0.618 33.088 32.500 -0.050 0.000 1.121 108 K HN 0.514 nan 8.250 nan 0.000 0.425 109 I N 3.999 124.358 120.570 -0.352 0.000 2.465 109 I HA 0.430 4.601 4.170 0.000 0.000 0.291 109 I C 0.816 176.713 176.117 -0.367 0.000 1.014 109 I CA -0.987 60.066 61.300 -0.411 0.000 1.093 109 I CB 2.165 39.893 38.000 -0.454 0.000 1.267 109 I HN 0.873 nan 8.210 nan 0.000 0.431 110 G N 5.134 113.720 108.800 -0.356 0.000 2.481 110 G HA2 0.153 4.113 3.960 0.000 0.000 0.251 110 G HA3 0.153 4.113 3.960 0.000 0.000 0.251 110 G C -0.098 174.667 174.900 -0.225 0.000 1.492 110 G CA -0.439 44.509 45.100 -0.254 0.000 1.060 110 G HN 0.592 nan 8.290 nan 0.000 0.553 111 N N 0.686 119.264 118.700 -0.204 0.000 2.492 111 N HA 0.189 4.929 4.740 0.000 0.000 0.289 111 N C -0.039 175.240 175.510 -0.385 0.000 1.133 111 N CA -0.467 52.449 53.050 -0.224 0.000 0.961 111 N CB 0.982 39.367 38.487 -0.170 0.000 1.186 111 N HN 0.558 nan 8.380 nan 0.000 0.493 112 N N -0.755 117.721 118.700 -0.372 0.000 2.740 112 N HA -0.159 4.581 4.740 0.000 0.000 0.248 112 N C -1.058 174.178 175.510 -0.456 0.000 1.062 112 N CA 0.363 53.090 53.050 -0.538 0.000 0.704 112 N CB -0.827 36.924 38.487 -1.228 0.000 0.968 112 N HN 0.207 nan 8.380 nan 0.000 0.547 113 V N 0.677 120.457 119.914 -0.224 0.000 2.539 113 V HA 0.318 4.438 4.120 0.000 0.000 0.292 113 V C 0.519 176.526 176.094 -0.145 0.000 1.045 113 V CA -0.223 61.983 62.300 -0.157 0.000 0.945 113 V CB 2.168 33.974 31.823 -0.029 0.000 0.993 113 V HN 0.041 nan 8.190 nan 0.000 0.464 114 K N 4.780 125.036 120.400 -0.240 0.000 2.376 114 K HA 0.693 5.013 4.320 0.000 0.000 0.257 114 K C -1.348 175.083 176.600 -0.281 0.000 0.939 114 K CA -0.434 55.663 56.287 -0.317 0.000 0.809 114 K CB 2.107 34.422 32.500 -0.308 0.000 1.121 114 K HN 0.511 nan 8.250 nan 0.000 0.425 115 I N 2.168 122.547 120.570 -0.319 0.000 2.439 115 I HA 0.277 4.447 4.170 0.000 0.000 0.285 115 I C 0.485 176.474 176.117 -0.214 0.000 1.021 115 I CA -0.752 60.426 61.300 -0.203 0.000 1.091 115 I CB 2.000 39.949 38.000 -0.085 0.000 1.242 115 I HN 0.678 nan 8.210 nan 0.000 0.439 116 G N 3.446 112.149 108.800 -0.162 0.000 2.580 116 G HA2 0.292 4.252 3.960 0.000 0.000 0.278 116 G HA3 0.292 4.252 3.960 0.000 0.000 0.278 116 G C -0.098 174.772 174.900 -0.049 0.000 1.212 116 G CA -0.289 44.727 45.100 -0.140 0.000 0.939 116 G HN 0.495 nan 8.290 nan 0.000 0.513 117 T N 1.175 115.723 114.554 -0.010 0.000 2.819 117 T HA 0.041 4.391 4.350 0.000 0.000 0.282 117 T C 1.443 176.184 174.700 0.069 0.000 1.013 117 T CA 0.993 63.128 62.100 0.058 0.000 1.159 117 T CB -0.101 68.838 68.868 0.120 0.000 1.007 117 T HN 0.665 nan 8.240 nan 0.000 0.514 118 L N 1.016 122.276 121.223 0.061 0.000 5.174 118 L HA -0.231 4.109 4.340 0.000 0.000 0.420 118 L C 1.113 178.007 176.870 0.040 0.000 0.973 118 L CA 0.268 55.140 54.840 0.053 0.000 1.381 118 L CB -1.994 40.097 42.059 0.052 0.000 1.819 118 L HN 0.614 nan 8.230 nan 0.000 0.645 119 S N 0.553 116.270 115.700 0.030 0.000 2.558 119 S HA 0.143 4.614 4.470 0.000 0.000 0.287 119 S C 0.324 174.933 174.600 0.013 0.000 1.321 119 S CA 0.265 58.476 58.200 0.018 0.000 1.048 119 S CB 0.936 64.133 63.200 -0.005 0.000 0.844 119 S HN 0.273 nan 8.310 nan 0.000 0.512 120 D N 1.955 122.357 120.400 0.003 0.000 2.469 120 D HA 0.287 4.927 4.640 0.000 0.000 0.251 120 D C -1.001 175.195 176.300 -0.173 0.000 1.173 120 D CA -0.522 53.468 54.000 -0.018 0.000 0.882 120 D CB 0.336 41.207 40.800 0.118 0.000 1.129 120 D HN 0.141 nan 8.370 nan 0.000 0.549 121 I N 3.480 123.956 120.570 -0.156 0.000 2.321 121 I HA 0.231 4.401 4.170 0.000 0.000 0.291 121 I C 0.984 176.960 176.117 -0.234 0.000 0.998 121 I CA -0.661 60.506 61.300 -0.222 0.000 1.227 121 I CB 1.042 38.955 38.000 -0.146 0.000 1.368 121 I HN 0.315 nan 8.210 nan 0.000 0.466 122 Q N 4.602 124.213 119.800 -0.316 0.000 2.247 122 Q HA 0.224 4.564 4.340 0.000 0.000 0.184 122 Q C 0.318 176.202 176.000 -0.192 0.000 1.067 122 Q CA -0.350 55.310 55.803 -0.239 0.000 1.115 122 Q CB 0.610 29.172 28.738 -0.295 0.000 1.147 122 Q HN 0.615 nan 8.270 nan 0.000 0.599 123 H N -0.737 118.258 119.070 -0.124 0.000 2.603 123 H HA 0.117 4.673 4.556 0.000 0.000 0.370 123 H C -0.265 175.075 175.328 0.019 0.000 1.225 123 H CA -0.088 55.901 56.048 -0.098 0.000 1.410 123 H CB 0.340 30.079 29.762 -0.038 0.000 1.495 123 H HN 0.651 nan 8.280 nan 0.000 0.602 124 H N -1.346 117.726 119.070 0.004 0.000 2.692 124 H HA -0.132 4.424 4.556 0.000 0.000 0.316 124 H C -0.719 174.566 175.328 -0.072 0.000 1.176 124 H CA 0.709 56.745 56.048 -0.021 0.000 1.142 124 H CB -1.819 27.948 29.762 0.009 0.000 1.475 124 H HN 0.305 nan 8.280 nan 0.000 0.423 125 V N 0.707 120.606 119.914 -0.025 0.000 2.667 125 V HA 0.375 4.495 4.120 0.000 0.000 0.308 125 V C -0.156 175.942 176.094 0.007 0.000 1.048 125 V CA -0.781 61.497 62.300 -0.036 0.000 0.928 125 V CB 2.368 34.117 31.823 -0.123 0.000 1.004 125 V HN 0.333 nan 8.190 nan 0.000 0.444 126 Y N 4.748 125.007 120.300 -0.069 0.000 2.331 126 Y HA 0.735 5.286 4.550 0.000 0.000 0.334 126 Y C -0.703 175.152 175.900 -0.076 0.000 0.960 126 Y CA -0.699 57.362 58.100 -0.065 0.000 1.130 126 Y CB 1.330 39.766 38.460 -0.040 0.000 1.164 126 Y HN 0.513 nan 8.280 nan 0.000 0.458 127 I N 6.408 126.422 120.570 -0.927 0.000 2.466 127 I HA 0.470 4.640 4.170 0.000 0.000 0.289 127 I C 0.609 176.173 176.117 -0.920 0.000 1.026 127 I CA -0.714 60.191 61.300 -0.659 0.000 1.078 127 I CB 1.881 39.663 38.000 -0.363 0.000 1.249 127 I HN 0.853 nan 8.210 nan 0.000 0.429 128 G N 5.223 113.713 108.800 -0.517 0.000 2.546 128 G HA2 0.223 4.183 3.960 0.000 0.000 0.239 128 G HA3 0.223 4.183 3.960 0.000 0.000 0.239 128 G C -0.126 174.622 174.900 -0.252 0.000 1.476 128 G CA -0.452 44.489 45.100 -0.264 0.000 1.064 128 G HN 0.569 nan 8.290 nan 0.000 0.561 129 N N -1.293 117.288 118.700 -0.198 0.000 2.466 129 N HA 0.258 4.998 4.740 0.000 0.000 0.294 129 N C -0.747 174.564 175.510 -0.332 0.000 1.129 129 N CA -0.422 52.481 53.050 -0.246 0.000 0.931 129 N CB 1.103 39.523 38.487 -0.112 0.000 1.193 129 N HN 0.487 nan 8.380 nan 0.000 0.500 130 Y N -1.799 118.275 120.300 -0.378 0.000 3.491 130 Y HA -0.231 4.319 4.550 0.000 0.000 0.215 130 Y C -0.190 175.462 175.900 -0.414 0.000 1.219 130 Y CA -0.014 57.847 58.100 -0.399 0.000 1.485 130 Y CB -1.571 36.549 38.460 -0.567 0.000 1.450 130 Y HN 0.175 nan 8.280 nan 0.000 0.603 131 V N 0.776 120.510 119.914 -0.300 0.000 2.509 131 V HA 0.257 4.377 4.120 0.000 0.000 0.284 131 V C 0.262 176.103 176.094 -0.421 0.000 1.047 131 V CA -0.604 61.500 62.300 -0.326 0.000 0.952 131 V CB 1.815 33.488 31.823 -0.249 0.000 0.988 131 V HN 0.302 nan 8.190 nan 0.000 0.469 132 N N 4.324 122.655 118.700 -0.616 0.000 2.479 132 N HA 0.583 5.323 4.740 0.000 0.000 0.261 132 N C -1.095 174.159 175.510 -0.427 0.000 0.979 132 N CA -0.311 52.345 53.050 -0.657 0.000 0.930 132 N CB 1.440 39.150 38.487 -1.295 0.000 1.172 132 N HN 0.563 nan 8.380 nan 0.000 0.499 133 I N 2.083 122.490 120.570 -0.273 0.000 2.389 133 I HA 0.238 4.408 4.170 0.000 0.000 0.288 133 I C 0.338 176.394 176.117 -0.102 0.000 0.999 133 I CA -0.692 60.511 61.300 -0.161 0.000 1.129 133 I CB 0.911 38.839 38.000 -0.121 0.000 1.288 133 I HN 0.563 nan 8.210 nan 0.000 0.444 134 H N 4.185 123.185 119.070 -0.116 0.000 2.560 134 H HA 0.372 4.928 4.556 0.000 0.000 0.266 134 H C 0.015 175.364 175.328 0.036 0.000 1.585 134 H CA -0.290 55.747 56.048 -0.018 0.000 1.570 134 H CB 1.078 30.875 29.762 0.058 0.000 1.687 134 H HN 0.417 nan 8.280 nan 0.000 0.837 135 S N 1.123 117.127 115.700 0.507 0.000 2.549 135 S HA -0.059 4.411 4.470 0.000 0.000 0.283 135 S C 0.394 175.142 174.600 0.246 0.000 1.320 135 S CA 0.155 58.542 58.200 0.312 0.000 1.058 135 S CB -0.119 63.295 63.200 0.357 0.000 0.882 135 S HN 0.687 nan 8.310 nan 0.000 0.498 136 N N 1.338 120.112 118.700 0.125 0.000 2.688 136 N HA -0.172 4.568 4.740 0.000 0.000 0.258 136 N C -0.978 174.543 175.510 0.019 0.000 1.016 136 N CA 0.297 53.355 53.050 0.014 0.000 0.747 136 N CB -1.164 37.233 38.487 -0.150 0.000 0.895 136 N HN 0.321 nan 8.380 nan 0.000 0.543 137 V N 1.987 121.941 119.914 0.067 0.000 2.532 137 V HA 0.516 4.636 4.120 0.000 0.000 0.295 137 V C 0.151 176.298 176.094 0.088 0.000 1.041 137 V CA -0.719 61.631 62.300 0.084 0.000 0.926 137 V CB 1.175 33.033 31.823 0.058 0.000 0.992 137 V HN 0.310 nan 8.190 nan 0.000 0.457 138 F N 5.281 125.222 119.950 -0.015 0.000 2.385 138 F HA 0.633 5.159 4.527 -0.000 0.000 0.360 138 F C -0.283 175.508 175.800 -0.016 0.000 1.122 138 F CA -0.522 57.466 58.000 -0.021 0.000 1.090 138 F CB 1.319 40.305 39.000 -0.022 0.000 1.150 138 F HN 0.215 nan 8.300 nan 0.000 0.472 139 V N 7.020 126.467 119.914 -0.779 0.000 2.293 139 V HA 0.442 4.562 4.120 0.000 0.000 0.275 139 V C 0.709 176.305 176.094 -0.831 0.000 1.021 139 V CA -0.646 61.309 62.300 -0.574 0.000 0.815 139 V CB 0.698 32.335 31.823 -0.311 0.000 1.025 139 V HN 0.976 nan 8.190 nan 0.000 0.448 140 G N 3.906 112.321 108.800 -0.642 0.000 2.594 140 G HA2 0.317 4.277 3.960 0.000 0.000 0.243 140 G HA3 0.317 4.277 3.960 0.000 0.000 0.243 140 G C 0.267 175.019 174.900 -0.245 0.000 1.229 140 G CA -0.342 44.542 45.100 -0.359 0.000 0.843 140 G HN 0.790 nan 8.290 nan 0.000 0.578 141 E N 0.523 120.562 120.200 -0.267 0.000 2.467 141 E HA -0.059 4.291 4.350 0.000 0.000 0.264 141 E C 0.080 176.596 176.600 -0.141 0.000 1.020 141 E CA 0.496 56.708 56.400 -0.313 0.000 0.945 141 E CB 0.476 29.797 29.700 -0.632 0.000 0.942 141 E HN 0.710 nan 8.360 nan 0.000 0.449 142 K N -0.142 120.209 120.400 -0.081 0.000 3.553 142 K HA -0.113 4.207 4.320 0.000 0.000 0.303 142 K C -0.322 176.276 176.600 -0.002 0.000 1.327 142 K CA 0.998 57.274 56.287 -0.019 0.000 0.983 142 K CB -1.739 30.747 32.500 -0.024 0.000 1.275 142 K HN 0.556 nan 8.250 nan 0.000 0.453 143 S N 0.736 116.422 115.700 -0.024 0.000 2.576 143 S HA 0.402 4.872 4.470 0.000 0.000 0.276 143 S C 0.350 174.974 174.600 0.039 0.000 1.339 143 S CA -0.171 58.026 58.200 -0.005 0.000 1.039 143 S CB 0.837 64.009 63.200 -0.046 0.000 0.902 143 S HN 0.197 nan 8.310 nan 0.000 0.516 144 I N 3.130 123.735 120.570 0.059 0.000 2.439 144 I HA 0.397 4.567 4.170 0.000 0.000 0.285 144 I C -1.032 175.158 176.117 0.121 0.000 1.021 144 I CA -0.275 61.102 61.300 0.128 0.000 1.091 144 I CB 1.182 39.221 38.000 0.065 0.000 1.242 144 I HN 0.445 nan 8.210 nan 0.000 0.439 145 I N 7.224 127.897 120.570 0.173 0.000 2.382 145 I HA 0.291 4.462 4.170 0.000 0.000 0.285 145 I C 0.104 176.305 176.117 0.141 0.000 1.007 145 I CA -0.790 60.561 61.300 0.085 0.000 1.142 145 I CB 0.892 38.888 38.000 -0.006 0.000 1.289 145 I HN 0.386 nan 8.210 nan 0.000 0.453 146 K N 3.531 124.004 120.400 0.121 0.000 2.149 146 K HA 0.212 4.532 4.320 0.000 0.000 0.245 146 K C -0.443 176.179 176.600 0.037 0.000 1.024 146 K CA -0.702 55.659 56.287 0.123 0.000 0.899 146 K CB 0.531 33.082 32.500 0.086 0.000 1.038 146 K HN 0.373 nan 8.250 nan 0.000 0.496 147 D N -0.004 120.394 120.400 -0.003 0.000 2.449 147 D HA -0.021 4.619 4.640 0.000 0.000 0.236 147 D C 0.304 176.501 176.300 -0.172 0.000 1.149 147 D CA 0.407 54.287 54.000 -0.201 0.000 0.878 147 D CB -0.111 40.546 40.800 -0.238 0.000 1.198 147 D HN 0.414 nan 8.370 nan 0.000 0.446 148 F N -1.790 118.168 119.950 0.012 0.000 2.973 148 F HA -0.256 4.271 4.527 0.000 0.000 0.299 148 F C 0.457 176.391 175.800 0.223 0.000 0.737 148 F CA 0.127 58.195 58.000 0.113 0.000 1.151 148 F CB -1.975 36.985 39.000 -0.066 0.000 1.440 148 F HN 0.098 nan 8.300 nan 0.000 0.367 149 V N -0.634 119.374 119.914 0.156 0.000 2.834 149 V HA 0.265 4.385 4.120 0.000 0.000 0.301 149 V C 0.116 176.197 176.094 -0.021 0.000 1.066 149 V CA -0.198 62.227 62.300 0.207 0.000 1.052 149 V CB 1.251 33.133 31.823 0.099 0.000 1.021 149 V HN 0.245 nan 8.190 nan 0.000 0.480 150 W N 4.310 125.598 121.300 -0.019 0.000 2.600 150 W HA 0.690 5.350 4.660 -0.000 0.000 0.325 150 W C -0.776 175.570 176.519 -0.288 0.000 1.034 150 W CA -0.381 56.795 57.345 -0.282 0.000 1.226 150 W CB 1.306 30.508 29.460 -0.430 0.000 1.379 150 W HN 0.250 nan 8.180 nan 0.000 0.466 151 L N 4.665 125.793 121.223 -0.159 0.000 2.316 151 L HA 0.458 4.798 4.340 0.000 0.000 0.280 151 L C -0.457 176.314 176.870 -0.165 0.000 1.006 151 L CA -0.870 53.929 54.840 -0.068 0.000 0.836 151 L CB 0.431 42.478 42.059 -0.020 0.000 1.221 151 L HN 0.221 nan 8.230 nan 0.000 0.418 152 F N 3.158 123.194 119.950 0.144 0.000 2.403 152 F HA 0.329 4.856 4.527 -0.000 0.000 0.320 152 F C -1.626 174.227 175.800 0.088 0.000 1.176 152 F CA -1.931 56.121 58.000 0.087 0.000 1.206 152 F CB -0.063 38.936 39.000 -0.002 0.000 1.235 152 F HN 0.269 nan 8.300 nan 0.000 0.565 153 P HA -0.073 nan 4.420 nan 0.000 0.264 153 P C -0.497 177.006 177.300 0.339 0.000 1.179 153 P CA 0.901 64.162 63.100 0.268 0.000 0.763 153 P CB -0.012 31.764 31.700 0.127 0.000 0.806 154 H N -2.646 116.488 119.070 0.106 0.000 2.958 154 H HA -0.148 4.408 4.556 0.000 0.000 0.274 154 H C -0.124 175.263 175.328 0.099 0.000 1.184 154 H CA -0.412 55.691 56.048 0.093 0.000 1.143 154 H CB -1.819 27.983 29.762 0.066 0.000 1.297 154 H HN 0.186 nan 8.280 nan 0.000 0.356 155 V N 1.287 121.321 119.914 0.201 0.000 2.881 155 V HA 0.262 4.382 4.120 0.000 0.000 0.303 155 V C 0.725 176.914 176.094 0.158 0.000 1.070 155 V CA -0.138 62.258 62.300 0.159 0.000 1.074 155 V CB 2.006 33.913 31.823 0.140 0.000 1.012 155 V HN 0.106 nan 8.190 nan 0.000 0.482 156 V N 5.657 125.664 119.914 0.156 0.000 2.525 156 V HA 0.440 4.560 4.120 0.000 0.000 0.299 156 V C -0.530 175.683 176.094 0.198 0.000 1.034 156 V CA -0.479 61.954 62.300 0.222 0.000 0.863 156 V CB 1.727 33.639 31.823 0.149 0.000 0.999 156 V HN 0.592 nan 8.190 nan 0.000 0.423 157 L N 5.074 126.433 121.223 0.227 0.000 2.287 157 L HA 0.654 4.994 4.340 0.000 0.000 0.287 157 L C 0.627 177.618 176.870 0.202 0.000 1.022 157 L CA -0.307 54.617 54.840 0.141 0.000 0.814 157 L CB 1.893 43.984 42.059 0.055 0.000 1.217 157 L HN 0.782 nan 8.230 nan 0.000 0.420 158 T N -1.037 113.607 114.554 0.150 0.000 2.897 158 T HA 0.431 4.781 4.350 0.000 0.000 0.278 158 T C 0.378 175.137 174.700 0.099 0.000 0.981 158 T CA -0.455 61.733 62.100 0.147 0.000 0.973 158 T CB 1.815 70.738 68.868 0.091 0.000 1.092 158 T HN 0.722 nan 8.240 nan 0.000 0.543 159 N N -1.980 116.772 118.700 0.086 0.000 1.952 159 N HA 0.109 4.849 4.740 0.000 0.000 0.228 159 N C -1.045 174.491 175.510 0.043 0.000 1.398 159 N CA -0.318 52.765 53.050 0.055 0.000 0.817 159 N CB 0.261 38.773 38.487 0.041 0.000 1.101 159 N HN 0.592 nan 8.380 nan 0.000 0.498 160 D N 1.533 121.960 120.400 0.045 0.000 2.412 160 D HA 0.331 4.971 4.640 0.000 0.000 0.224 160 D C -1.700 174.617 176.300 0.027 0.000 1.093 160 D CA -1.973 52.046 54.000 0.033 0.000 0.850 160 D CB 1.890 42.709 40.800 0.032 0.000 1.046 160 D HN -0.028 nan 8.370 nan 0.000 0.507 161 P HA -0.026 nan 4.420 nan 0.000 0.220 161 P C 0.154 177.465 177.300 0.018 0.000 1.148 161 P CA 1.043 64.157 63.100 0.022 0.000 0.803 161 P CB 0.221 31.933 31.700 0.021 0.000 0.782 162 T N -4.850 109.713 114.554 0.016 0.000 3.446 162 T HA 0.313 4.663 4.350 0.000 0.000 0.289 162 T C -3.136 171.571 174.700 0.012 0.000 1.203 162 T CA -2.048 60.060 62.100 0.012 0.000 1.645 162 T CB 0.838 69.712 68.868 0.011 0.000 0.841 162 T HN -0.098 nan 8.240 nan 0.000 0.617 163 P HA 0.395 nan 4.420 nan 0.000 0.275 163 P C -2.250 175.055 177.300 0.007 0.000 1.228 163 P CA -0.891 62.216 63.100 0.010 0.000 0.786 163 P CB 0.165 31.870 31.700 0.009 0.000 0.927 164 P HA 0.304 nan 4.420 nan 0.000 0.288 164 P C -0.734 176.574 177.300 0.013 0.000 1.267 164 P CA -0.266 62.841 63.100 0.012 0.000 0.815 164 P CB 1.028 32.735 31.700 0.011 0.000 0.989 165 S N 0.808 116.517 115.700 0.016 0.000 2.638 165 S HA 0.354 4.824 4.470 0.000 0.000 0.274 165 S C 0.362 174.973 174.600 0.017 0.000 1.157 165 S CA -0.806 57.403 58.200 0.015 0.000 0.826 165 S CB 1.311 64.519 63.200 0.014 0.000 1.139 165 S HN 0.365 nan 8.310 nan 0.000 0.474 166 N N 0.140 118.848 118.700 0.014 0.000 2.409 166 N HA 0.106 4.846 4.740 0.000 0.000 0.174 166 N C -0.754 174.764 175.510 0.013 0.000 1.037 166 N CA 0.382 53.440 53.050 0.014 0.000 0.898 166 N CB 0.101 38.595 38.487 0.011 0.000 1.010 166 N HN 0.614 nan 8.380 nan 0.000 0.445 167 E N 1.325 121.532 120.200 0.011 0.000 2.014 167 E HA 0.261 4.611 4.350 0.000 0.000 0.275 167 E C -0.802 175.805 176.600 0.012 0.000 0.997 167 E CA -0.055 56.351 56.400 0.009 0.000 0.804 167 E CB 0.889 30.594 29.700 0.008 0.000 1.090 167 E HN 0.176 nan 8.360 nan 0.000 0.401 168 L N 3.301 124.530 121.223 0.009 0.000 2.379 168 L HA 0.509 4.849 4.340 0.000 0.000 0.269 168 L C -0.246 176.631 176.870 0.011 0.000 1.084 168 L CA -0.893 53.955 54.840 0.013 0.000 0.802 168 L CB 0.698 42.764 42.059 0.011 0.000 1.175 168 L HN 0.373 nan 8.230 nan 0.000 0.448 169 L N 1.661 122.895 121.223 0.018 0.000 2.404 169 L HA 0.506 4.846 4.340 0.000 0.000 0.272 169 L C 0.345 177.231 176.870 0.027 0.000 0.980 169 L CA -0.481 54.372 54.840 0.022 0.000 0.836 169 L CB 1.707 43.782 42.059 0.026 0.000 1.238 169 L HN 0.679 nan 8.230 nan 0.000 0.408 170 G N 2.209 111.024 108.800 0.024 0.000 2.507 170 G HA2 0.476 4.437 3.960 0.000 0.000 0.271 170 G HA3 0.476 4.437 3.960 0.000 0.000 0.271 170 G C -0.203 174.722 174.900 0.042 0.000 1.189 170 G CA -0.357 44.758 45.100 0.025 0.000 0.859 170 G HN 0.253 nan 8.290 nan 0.000 0.542 171 V N 0.074 120.011 119.914 0.039 0.000 2.785 171 V HA 0.476 4.596 4.120 0.000 0.000 0.300 171 V C 0.515 176.630 176.094 0.035 0.000 1.062 171 V CA -0.103 62.224 62.300 0.045 0.000 1.029 171 V CB 1.689 33.535 31.823 0.039 0.000 1.024 171 V HN 0.760 nan 8.190 nan 0.000 0.477 172 T N 5.251 119.816 114.554 0.017 0.000 2.840 172 T HA 0.590 4.941 4.350 0.000 0.000 0.287 172 T C -0.490 174.113 174.700 -0.160 0.000 0.991 172 T CA -0.146 61.929 62.100 -0.042 0.000 0.964 172 T CB 0.744 69.602 68.868 -0.016 0.000 0.954 172 T HN 0.385 nan 8.240 nan 0.000 0.438 173 I N 3.327 123.849 120.570 -0.081 0.000 2.354 173 I HA 0.336 4.506 4.170 0.000 0.000 0.286 173 I C 0.439 176.538 176.117 -0.030 0.000 1.007 173 I CA -0.987 60.280 61.300 -0.055 0.000 1.167 173 I CB 1.238 39.246 38.000 0.015 0.000 1.320 173 I HN 0.428 nan 8.210 nan 0.000 0.458 174 E N 5.300 125.466 120.200 -0.057 0.000 2.369 174 E HA 0.328 4.678 4.350 0.000 0.000 0.255 174 E C -0.056 176.610 176.600 0.110 0.000 1.172 174 E CA -0.738 55.672 56.400 0.017 0.000 0.932 174 E CB 1.141 30.847 29.700 0.009 0.000 1.040 174 E HN 0.444 nan 8.360 nan 0.000 0.454 175 L N 1.387 122.687 121.223 0.129 0.000 2.653 175 L HA -0.197 4.143 4.340 0.000 0.000 0.288 175 L C 0.450 177.500 176.870 0.300 0.000 1.243 175 L CA 0.539 55.450 54.840 0.119 0.000 0.906 175 L CB -0.622 41.511 42.059 0.124 0.000 1.154 175 L HN 0.604 nan 8.230 nan 0.000 0.498 176 F N 0.055 120.247 119.950 0.404 0.000 2.890 176 F HA -0.303 4.224 4.527 0.000 0.000 0.346 176 F C 1.257 177.412 175.800 0.592 0.000 0.660 176 F CA 0.625 58.952 58.000 0.544 0.000 1.091 176 F CB -1.909 37.159 39.000 0.114 0.000 1.535 176 F HN 0.623 nan 8.300 nan 0.000 0.314 177 A N 0.491 123.616 122.820 0.508 0.000 2.445 177 A HA 0.547 4.867 4.320 0.000 0.000 0.242 177 A C 0.164 177.997 177.584 0.416 0.000 1.075 177 A CA 0.082 52.346 52.037 0.378 0.000 0.777 177 A CB 0.519 19.646 19.000 0.213 0.000 1.013 177 A HN 0.216 nan 8.150 nan 0.000 0.493 178 V N 3.479 123.586 119.914 0.322 0.000 2.540 178 V HA 0.331 4.451 4.120 0.000 0.000 0.302 178 V C -0.659 175.568 176.094 0.221 0.000 1.035 178 V CA -0.530 61.954 62.300 0.306 0.000 0.873 178 V CB 1.581 33.544 31.823 0.233 0.000 0.992 178 V HN 0.671 nan 8.190 nan 0.000 0.428 179 I N 4.413 125.129 120.570 0.242 0.000 2.328 179 I HA 0.538 4.708 4.170 0.000 0.000 0.287 179 I C 0.732 177.014 176.117 0.276 0.000 1.012 179 I CA -0.463 60.951 61.300 0.191 0.000 1.195 179 I CB 0.990 39.080 38.000 0.149 0.000 1.350 179 I HN 0.682 nan 8.210 nan 0.000 0.464 180 A N 5.089 128.027 122.820 0.197 0.000 2.366 180 A HA 0.648 4.968 4.320 0.000 0.000 0.250 180 A C 0.770 178.445 177.584 0.151 0.000 1.099 180 A CA -0.127 52.001 52.037 0.151 0.000 0.794 180 A CB 0.219 19.214 19.000 -0.008 0.000 1.056 180 A HN 0.862 nan 8.150 nan 0.000 0.499 181 A N 0.010 122.886 122.820 0.093 0.000 2.520 181 A HA 0.417 4.737 4.320 0.000 0.000 0.235 181 A C 1.268 178.894 177.584 0.071 0.000 1.065 181 A CA 0.660 52.754 52.037 0.096 0.000 0.764 181 A CB -0.260 18.742 19.000 0.004 0.000 1.002 181 A HN 1.376 nan 8.150 nan 0.000 0.502 182 R N -0.129 120.438 120.500 0.113 0.000 3.875 182 R HA -0.136 4.204 4.340 0.000 0.000 0.321 182 R C -0.297 176.056 176.300 0.087 0.000 1.196 182 R CA 0.921 57.086 56.100 0.109 0.000 0.868 182 R CB -2.005 28.327 30.300 0.054 0.000 1.333 182 R HN 0.798 nan 8.270 nan 0.000 0.522 183 S N -0.419 115.338 115.700 0.095 0.000 2.586 183 S HA 0.494 4.964 4.470 0.000 0.000 0.274 183 S C -0.213 174.439 174.600 0.086 0.000 1.281 183 S CA -0.311 57.937 58.200 0.080 0.000 1.035 183 S CB 2.485 65.735 63.200 0.083 0.000 0.962 183 S HN 0.239 nan 8.310 nan 0.000 0.512 184 V N 3.635 123.591 119.914 0.070 0.000 2.588 184 V HA 0.645 4.765 4.120 0.000 0.000 0.304 184 V C -1.120 175.012 176.094 0.065 0.000 1.042 184 V CA -0.516 61.827 62.300 0.071 0.000 0.877 184 V CB 1.687 33.542 31.823 0.055 0.000 0.996 184 V HN 0.634 nan 8.190 nan 0.000 0.425 185 V N 7.677 127.634 119.914 0.073 0.000 2.398 185 V HA 0.474 4.594 4.120 0.000 0.000 0.286 185 V C 0.085 176.216 176.094 0.062 0.000 1.026 185 V CA -0.655 61.683 62.300 0.064 0.000 0.868 185 V CB 1.296 33.158 31.823 0.065 0.000 0.982 185 V HN 0.784 nan 8.190 nan 0.000 0.443 186 L N 7.137 128.391 121.223 0.053 0.000 2.472 186 L HA 0.370 4.710 4.340 0.000 0.000 0.260 186 L C -2.127 174.773 176.870 0.051 0.000 1.209 186 L CA -1.145 53.724 54.840 0.048 0.000 0.817 186 L CB 0.011 42.093 42.059 0.040 0.000 1.106 186 L HN 0.438 nan 8.230 nan 0.000 0.479 187 P HA 0.144 nan 4.420 nan 0.000 0.266 187 P C 0.521 177.850 177.300 0.047 0.000 1.195 187 P CA 0.771 63.900 63.100 0.047 0.000 0.768 187 P CB 0.525 32.249 31.700 0.040 0.000 0.838 188 G N 2.449 111.280 108.800 0.051 0.000 2.168 188 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 188 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 188 G C 0.357 175.306 174.900 0.083 0.000 0.977 188 G CA -0.383 44.753 45.100 0.060 0.000 0.659 188 G HN 0.473 nan 8.290 nan 0.000 0.533 189 I N 0.881 121.499 120.570 0.081 0.000 2.754 189 I HA 0.117 4.287 4.170 0.000 0.000 0.285 189 I C 0.750 176.953 176.117 0.143 0.000 1.166 189 I CA 0.089 61.449 61.300 0.100 0.000 1.417 189 I CB 0.626 38.672 38.000 0.076 0.000 1.382 189 I HN 0.126 nan 8.210 nan 0.000 0.588 190 H N 6.338 125.430 119.070 0.037 0.000 2.504 190 H HA 0.339 4.895 4.556 0.000 0.000 0.322 190 H C -0.789 174.569 175.328 0.050 0.000 1.055 190 H CA -0.827 55.246 56.048 0.042 0.000 1.231 190 H CB 1.422 31.206 29.762 0.037 0.000 1.417 190 H HN 0.262 nan 8.280 nan 0.000 0.472 191 I N 5.338 125.832 120.570 -0.128 0.000 2.307 191 I HA 0.084 4.254 4.170 0.000 0.000 0.289 191 I C 0.579 176.652 176.117 -0.074 0.000 1.021 191 I CA -0.654 60.626 61.300 -0.034 0.000 1.224 191 I CB 0.373 38.373 38.000 0.001 0.000 1.376 191 I HN 0.544 nan 8.210 nan 0.000 0.470 192 N N 5.294 124.013 118.700 0.032 0.000 2.354 192 N HA 0.097 4.837 4.740 0.000 0.000 0.246 192 N C 0.141 175.706 175.510 0.091 0.000 1.285 192 N CA -0.385 52.707 53.050 0.070 0.000 0.925 192 N CB 0.882 39.454 38.487 0.142 0.000 1.174 192 N HN 0.461 nan 8.380 nan 0.000 0.478 193 E N 0.648 120.921 120.200 0.123 0.000 2.534 193 E HA -0.140 4.210 4.350 0.000 0.000 0.264 193 E C -0.324 176.372 176.600 0.160 0.000 0.981 193 E CA 0.565 57.070 56.400 0.175 0.000 0.948 193 E CB 0.125 29.937 29.700 0.186 0.000 0.934 193 E HN 0.404 nan 8.360 nan 0.000 0.459 194 D N -0.265 120.270 120.400 0.226 0.000 2.882 194 D HA -0.225 4.415 4.640 0.000 0.000 0.229 194 D C -0.314 176.038 176.300 0.085 0.000 1.167 194 D CA 1.123 55.218 54.000 0.158 0.000 0.759 194 D CB -0.849 39.969 40.800 0.030 0.000 1.088 194 D HN 0.495 nan 8.370 nan 0.000 0.425 195 A N -0.085 122.793 122.820 0.096 0.000 2.271 195 A HA 0.663 4.983 4.320 0.000 0.000 0.288 195 A C -0.105 177.482 177.584 0.004 0.000 1.094 195 A CA -0.477 51.580 52.037 0.035 0.000 0.828 195 A CB 1.263 20.295 19.000 0.054 0.000 1.091 195 A HN 0.207 nan 8.150 nan 0.000 0.493 196 L N 1.284 122.472 121.223 -0.058 0.000 2.439 196 L HA 0.591 4.931 4.340 0.000 0.000 0.270 196 L C -1.202 175.649 176.870 -0.031 0.000 0.972 196 L CA -0.249 54.538 54.840 -0.088 0.000 0.836 196 L CB 1.866 43.756 42.059 -0.282 0.000 1.255 196 L HN 0.363 nan 8.230 nan 0.000 0.404 197 V N 5.186 125.110 119.914 0.017 0.000 2.350 197 V HA 0.637 4.757 4.120 0.000 0.000 0.276 197 V C 1.052 177.157 176.094 0.020 0.000 1.028 197 V CA -0.150 62.166 62.300 0.027 0.000 0.860 197 V CB 1.019 32.874 31.823 0.054 0.000 0.990 197 V HN 0.941 nan 8.190 nan 0.000 0.453 198 G N 3.707 112.508 108.800 0.002 0.000 2.594 198 G HA2 0.452 4.412 3.960 0.000 0.000 0.243 198 G HA3 0.452 4.412 3.960 0.000 0.000 0.243 198 G C 0.419 175.320 174.900 0.002 0.000 1.229 198 G CA 0.108 45.203 45.100 -0.008 0.000 0.843 198 G HN 1.142 nan 8.290 nan 0.000 0.578 199 A N -0.099 122.711 122.820 -0.017 0.000 2.565 199 A HA 0.497 4.817 4.320 0.000 0.000 0.237 199 A C 1.752 179.336 177.584 0.000 0.000 1.053 199 A CA 1.269 53.299 52.037 -0.012 0.000 0.755 199 A CB -0.392 18.580 19.000 -0.047 0.000 0.980 199 A HN 2.644 nan 8.150 nan 0.000 0.506 200 G N 0.565 109.375 108.800 0.017 0.000 2.189 200 G HA2 0.106 4.067 3.960 0.000 0.000 0.267 200 G HA3 0.106 4.067 3.960 0.000 0.000 0.267 200 G C 0.685 175.600 174.900 0.025 0.000 0.975 200 G CA 0.739 45.852 45.100 0.021 0.000 0.644 200 G HN 2.251 nan 8.290 nan 0.000 0.537 201 A N -0.780 122.056 122.820 0.027 0.000 2.448 201 A HA 0.598 4.918 4.320 0.000 0.000 0.239 201 A C 0.514 178.118 177.584 0.033 0.000 1.080 201 A CA 0.689 52.742 52.037 0.027 0.000 0.779 201 A CB 0.894 19.910 19.000 0.027 0.000 1.026 201 A HN 1.153 nan 8.150 nan 0.000 0.499 202 V N 2.847 122.778 119.914 0.029 0.000 2.284 202 V HA 0.221 4.341 4.120 0.000 0.000 0.274 202 V C -0.338 175.775 176.094 0.031 0.000 1.023 202 V CA -0.379 61.939 62.300 0.031 0.000 0.808 202 V CB 1.059 32.897 31.823 0.025 0.000 1.035 202 V HN 0.580 nan 8.190 nan 0.000 0.445 203 V N 4.834 124.771 119.914 0.038 0.000 2.372 203 V HA 0.176 4.296 4.120 0.000 0.000 0.261 203 V C 1.420 177.538 176.094 0.039 0.000 1.055 203 V CA 0.477 62.800 62.300 0.039 0.000 0.930 203 V CB 0.947 32.797 31.823 0.045 0.000 1.031 203 V HN 0.981 nan 8.190 nan 0.000 0.479 204 T N 1.213 115.787 114.554 0.034 0.000 3.040 204 T HA 0.313 4.663 4.350 0.000 0.000 0.250 204 T C 0.457 175.178 174.700 0.035 0.000 1.058 204 T CA 0.026 62.145 62.100 0.033 0.000 0.988 204 T CB 0.175 69.058 68.868 0.026 0.000 0.993 204 T HN 0.541 nan 8.240 nan 0.000 0.519 205 K N 0.856 121.280 120.400 0.039 0.000 2.509 205 K HA 0.453 4.773 4.320 0.000 0.000 0.266 205 K C -1.589 175.044 176.600 0.055 0.000 0.987 205 K CA -1.078 55.235 56.287 0.042 0.000 0.868 205 K CB 1.469 33.990 32.500 0.034 0.000 1.421 205 K HN -0.049 nan 8.250 nan 0.000 0.444 206 D N 1.118 121.557 120.400 0.066 0.000 2.449 206 D HA 0.061 4.701 4.640 0.000 0.000 0.236 206 D C -0.532 175.815 176.300 0.078 0.000 1.149 206 D CA 0.165 54.221 54.000 0.094 0.000 0.878 206 D CB 0.740 41.608 40.800 0.113 0.000 1.198 206 D HN 0.007 nan 8.370 nan 0.000 0.446 207 V N 4.128 124.092 119.914 0.085 0.000 2.357 207 V HA 0.266 4.386 4.120 0.000 0.000 0.284 207 V C -2.092 174.048 176.094 0.076 0.000 1.018 207 V CA -1.684 60.654 62.300 0.064 0.000 0.841 207 V CB 1.675 33.529 31.823 0.051 0.000 0.991 207 V HN 0.402 nan 8.190 nan 0.000 0.437 208 P HA 0.099 nan 4.420 nan 0.000 0.269 208 P C -0.329 177.008 177.300 0.062 0.000 1.215 208 P CA -0.416 62.723 63.100 0.065 0.000 0.780 208 P CB 0.521 32.248 31.700 0.045 0.000 0.898 209 K N 2.346 122.788 120.400 0.070 0.000 2.527 209 K HA -0.119 4.201 4.320 0.000 0.000 0.278 209 K C 0.122 176.746 176.600 0.041 0.000 0.981 209 K CA 0.451 56.777 56.287 0.065 0.000 1.009 209 K CB -0.383 32.158 32.500 0.068 0.000 0.895 209 K HN 0.498 nan 8.250 nan 0.000 0.493 210 E N 0.467 120.687 120.200 0.033 0.000 2.440 210 E HA -0.226 4.124 4.350 0.000 0.000 0.246 210 E C -1.043 175.554 176.600 -0.004 0.000 1.165 210 E CA 0.888 57.293 56.400 0.009 0.000 0.726 210 E CB -1.320 28.387 29.700 0.012 0.000 1.271 210 E HN 0.643 nan 8.360 nan 0.000 0.397 211 T N -0.050 114.501 114.554 -0.004 0.000 2.863 211 T HA 0.502 4.852 4.350 0.000 0.000 0.285 211 T C -0.089 174.593 174.700 -0.030 0.000 1.009 211 T CA -0.642 61.453 62.100 -0.009 0.000 0.989 211 T CB 2.221 71.095 68.868 0.010 0.000 1.004 211 T HN -0.020 nan 8.240 nan 0.000 0.455 212 V N 3.647 123.539 119.914 -0.036 0.000 2.398 212 V HA 0.636 4.756 4.120 0.000 0.000 0.286 212 V C 0.102 176.185 176.094 -0.018 0.000 1.026 212 V CA -0.743 61.529 62.300 -0.046 0.000 0.868 212 V CB 1.141 32.933 31.823 -0.052 0.000 0.982 212 V HN 0.777 nan 8.190 nan 0.000 0.443 213 V N 4.024 123.931 119.914 -0.011 0.000 2.769 213 V HA 0.999 5.119 4.120 0.000 0.000 0.312 213 V C -0.415 175.680 176.094 0.001 0.000 1.061 213 V CA -0.675 61.626 62.300 0.001 0.000 0.931 213 V CB 1.819 33.649 31.823 0.012 0.000 1.010 213 V HN 0.964 nan 8.190 nan 0.000 0.433 214 V N 0.380 120.296 119.914 0.003 0.000 3.159 214 V HA 1.118 5.238 4.120 0.000 0.000 0.308 214 V C 0.206 176.304 176.094 0.006 0.000 1.190 214 V CA 0.051 62.352 62.300 0.003 0.000 1.037 214 V CB 1.119 32.940 31.823 -0.003 0.000 1.060 214 V HN 2.836 nan 8.190 nan 0.000 0.437 215 G N 1.528 110.332 108.800 0.007 0.000 2.655 215 G HA2 -0.064 3.896 3.960 0.000 0.000 0.680 215 G HA3 -0.064 3.896 3.960 0.000 0.000 0.680 215 G C -0.831 174.077 174.900 0.012 0.000 1.302 215 G CA -0.073 45.031 45.100 0.008 0.000 0.872 215 G HN 1.939 nan 8.290 nan 0.000 0.540 216 N N 0.965 119.671 118.700 0.011 0.000 2.576 216 N HA 0.591 5.331 4.740 0.000 0.000 0.269 216 N C -2.026 173.491 175.510 0.011 0.000 1.058 216 N CA -1.191 51.866 53.050 0.013 0.000 0.860 216 N CB 1.557 40.051 38.487 0.011 0.000 1.249 216 N HN 0.633 nan 8.380 nan 0.000 0.525 217 P HA 0.247 nan 4.420 nan 0.000 0.276 217 P C -0.610 176.699 177.300 0.015 0.000 1.244 217 P CA -0.489 62.620 63.100 0.015 0.000 0.801 217 P CB 1.034 32.743 31.700 0.016 0.000 1.006 218 A N 2.750 125.581 122.820 0.019 0.000 2.498 218 A HA 0.304 4.624 4.320 0.000 0.000 0.239 218 A C 0.333 177.926 177.584 0.016 0.000 1.068 218 A CA 0.068 52.115 52.037 0.018 0.000 0.766 218 A CB -0.221 18.792 19.000 0.022 0.000 1.003 218 A HN 0.584 nan 8.150 nan 0.000 0.497 219 R N 0.831 121.339 120.500 0.013 0.000 2.725 219 R HA 0.317 4.657 4.340 0.000 0.000 0.277 219 R C -0.884 175.421 176.300 0.009 0.000 0.987 219 R CA -0.659 55.448 56.100 0.011 0.000 0.901 219 R CB 1.959 32.264 30.300 0.009 0.000 1.207 219 R HN 0.882 nan 8.270 nan 0.000 0.463 220 E N 2.710 122.916 120.200 0.010 0.000 2.366 220 E HA 0.001 4.351 4.350 0.000 0.000 0.266 220 E C 0.712 177.315 176.600 0.005 0.000 1.015 220 E CA 0.231 56.636 56.400 0.008 0.000 0.906 220 E CB 0.615 30.321 29.700 0.010 0.000 0.979 220 E HN 0.504 nan 8.360 nan 0.000 0.443 221 I N 0.156 120.728 120.570 0.002 0.000 4.139 221 I HA 0.234 4.404 4.170 0.000 0.000 0.320 221 I C 0.475 176.594 176.117 0.003 0.000 1.290 221 I CA -0.380 60.922 61.300 0.002 0.000 1.253 221 I CB 0.434 38.435 38.000 0.001 0.000 1.122 221 I HN 0.522 nan 8.210 nan 0.000 0.421 222 C N -1.250 118.051 119.300 0.001 0.000 3.056 222 C HA 0.495 4.955 4.460 0.000 0.000 0.336 222 C C -0.044 174.947 174.990 0.001 0.000 1.356 222 C CA -0.716 58.305 59.018 0.004 0.000 1.216 222 C CB 0.723 28.468 27.740 0.008 0.000 1.391 222 C HN 0.319 nan 8.230 nan 0.000 0.445 223 S N 0.093 115.797 115.700 0.007 0.000 2.564 223 S HA 0.411 4.881 4.470 0.000 0.000 0.278 223 S C 1.322 175.928 174.600 0.009 0.000 1.333 223 S CA -0.082 58.122 58.200 0.007 0.000 1.048 223 S CB 0.087 63.296 63.200 0.015 0.000 0.900 223 S HN 1.446 nan 8.310 nan 0.000 0.505 224 I N 2.762 123.326 120.570 -0.010 0.000 2.454 224 I HA -0.102 4.068 4.170 0.000 0.000 0.254 224 I C 2.126 178.312 176.117 0.115 0.000 1.156 224 I CA 1.011 62.295 61.300 -0.027 0.000 1.433 224 I CB -0.351 37.567 38.000 -0.137 0.000 1.082 224 I HN 0.585 nan 8.210 nan 0.000 0.432 225 R N 1.560 122.112 120.500 0.088 0.000 2.241 225 R HA -0.122 4.219 4.340 0.000 0.000 0.224 225 R C 2.193 178.541 176.300 0.080 0.000 1.101 225 R CA 1.224 57.381 56.100 0.094 0.000 0.995 225 R CB -0.347 29.981 30.300 0.046 0.000 0.870 225 R HN 0.478 nan 8.270 nan 0.000 0.463 226 K N 1.251 121.692 120.400 0.068 0.000 2.296 226 K HA 0.001 4.321 4.320 0.000 0.000 0.200 226 K C 0.245 176.885 176.600 0.066 0.000 1.048 226 K CA 0.398 56.717 56.287 0.052 0.000 0.966 226 K CB 0.163 32.685 32.500 0.036 0.000 0.754 226 K HN 0.032 nan 8.250 nan 0.000 0.466 227 I N 3.252 123.892 120.570 0.116 0.000 2.598 227 I HA -0.009 4.161 4.170 0.000 0.000 0.284 227 I C -0.057 176.111 176.117 0.084 0.000 1.140 227 I CA -0.128 61.252 61.300 0.133 0.000 1.420 227 I CB 0.634 38.787 38.000 0.255 0.000 1.387 227 I HN -0.015 nan 8.210 nan 0.000 0.553 228 K N 5.580 126.005 120.400 0.043 0.000 2.159 228 K HA 0.241 4.561 4.320 0.000 0.000 0.266 228 K C -0.205 176.389 176.600 -0.011 0.000 0.975 228 K CA -0.855 55.437 56.287 0.009 0.000 0.865 228 K CB 0.997 33.501 32.500 0.007 0.000 1.087 228 K HN 0.485 nan 8.250 nan 0.000 0.446 229 N N 2.820 121.501 118.700 -0.032 0.000 2.454 229 N HA -0.067 4.673 4.740 0.000 0.000 0.260 229 N C 0.445 175.939 175.510 -0.027 0.000 1.218 229 N CA 0.315 53.340 53.050 -0.043 0.000 0.904 229 N CB 0.675 39.136 38.487 -0.044 0.000 1.065 229 N HN 0.313 nan 8.380 nan 0.000 0.462 230 K N 3.489 123.871 120.400 -0.031 0.000 2.280 230 K HA -0.091 4.229 4.320 0.000 0.000 0.202 230 K C 1.254 177.841 176.600 -0.022 0.000 1.047 230 K CA 0.994 57.266 56.287 -0.025 0.000 0.942 230 K CB 0.215 32.696 32.500 -0.031 0.000 0.739 230 K HN 0.546 nan 8.250 nan 0.000 0.457 231 I N 0.329 120.885 120.570 -0.023 0.000 2.947 231 I HA -0.140 4.031 4.170 0.000 0.000 0.263 231 I C 2.295 178.404 176.117 -0.013 0.000 1.130 231 I CA 1.075 62.365 61.300 -0.018 0.000 1.448 231 I CB -0.004 37.986 38.000 -0.017 0.000 1.222 231 I HN 0.126 nan 8.210 nan 0.000 0.453 232 T N -2.526 112.020 114.554 -0.014 0.000 3.044 232 T HA 0.296 4.646 4.350 0.000 0.000 0.250 232 T C 1.701 176.395 174.700 -0.010 0.000 1.081 232 T CA 0.460 62.554 62.100 -0.010 0.000 1.040 232 T CB 0.227 69.090 68.868 -0.008 0.000 0.962 232 T HN 0.444 nan 8.240 nan 0.000 0.506 233 G N 1.489 110.281 108.800 -0.012 0.000 2.189 233 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 233 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 233 G C -0.065 174.830 174.900 -0.010 0.000 0.975 233 G CA 0.281 45.376 45.100 -0.010 0.000 0.644 233 G HN 0.625 nan 8.290 nan 0.000 0.537 234 E N 0.514 120.707 120.200 -0.012 0.000 2.373 234 E HA 0.273 4.623 4.350 0.000 0.000 0.263 234 E C 0.681 177.270 176.600 -0.018 0.000 1.073 234 E CA -0.440 55.952 56.400 -0.013 0.000 0.894 234 E CB 0.606 30.300 29.700 -0.010 0.000 1.008 234 E HN 0.613 nan 8.360 nan 0.000 0.420 235 Q N 1.207 120.999 119.800 -0.013 0.000 2.311 235 Q HA 0.052 4.392 4.340 0.000 0.000 0.272 235 Q C 0.325 176.302 176.000 -0.039 0.000 1.012 235 Q CA -0.203 55.595 55.803 -0.008 0.000 0.891 235 Q CB 0.829 29.568 28.738 0.002 0.000 1.201 235 Q HN 0.328 nan 8.270 nan 0.000 0.391 236 V N 4.402 124.263 119.914 -0.089 0.000 2.500 236 V HA -0.037 4.083 4.120 0.000 0.000 0.243 236 V C 0.025 175.920 176.094 -0.333 0.000 1.039 236 V CA 0.872 62.996 62.300 -0.293 0.000 1.053 236 V CB -0.268 31.188 31.823 -0.611 0.000 0.695 236 V HN 0.665 nan 8.190 nan 0.000 0.463 237 Y N -0.268 120.078 120.300 0.077 0.000 2.420 237 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 237 Y C -2.328 173.584 175.900 0.021 0.000 1.094 237 Y CA -3.176 54.965 58.100 0.067 0.000 1.126 237 Y CB 0.416 38.920 38.460 0.074 0.000 1.217 237 Y HN 0.012 nan 8.280 nan 0.000 0.462 238 P HA -0.088 nan 4.420 nan 0.000 0.268 238 P C 0.630 177.898 177.300 -0.053 0.000 1.204 238 P CA -0.106 62.995 63.100 0.002 0.000 0.768 238 P CB 0.393 31.907 31.700 -0.309 0.000 0.842 239 W N 6.217 127.564 121.300 0.077 0.000 2.421 239 W HA -0.170 4.490 4.660 0.000 0.000 0.270 239 W C 1.141 177.643 176.519 -0.028 0.000 1.233 239 W CA 0.644 57.984 57.345 -0.008 0.000 1.226 239 W CB -1.032 28.458 29.460 0.049 0.000 1.121 239 W HN 0.380 nan 8.180 nan 0.000 0.579 240 R N 0.353 120.291 120.500 -0.936 0.000 2.200 240 R HA -0.218 4.122 4.340 0.000 0.000 0.234 240 R C 1.231 177.078 176.300 -0.755 0.000 1.127 240 R CA 1.693 57.152 56.100 -1.067 0.000 0.989 240 R CB -1.433 27.519 30.300 -2.245 0.000 0.869 240 R HN 0.217 nan 8.270 nan 0.000 0.459 241 Y N 1.185 121.317 120.300 -0.279 0.000 2.466 241 Y HA 0.116 4.667 4.550 0.000 0.000 0.272 241 Y C 1.876 177.796 175.900 0.033 0.000 1.169 241 Y CA 0.871 58.896 58.100 -0.125 0.000 1.285 241 Y CB 0.712 39.080 38.460 -0.154 0.000 1.078 241 Y HN 0.292 nan 8.280 nan 0.000 0.523 242 T N -4.362 110.324 114.554 0.220 0.000 2.975 242 T HA 0.207 4.557 4.350 0.000 0.000 0.261 242 T C -0.290 174.592 174.700 0.303 0.000 0.984 242 T CA -0.093 62.133 62.100 0.211 0.000 0.911 242 T CB -0.250 68.689 68.868 0.120 0.000 1.127 242 T HN 0.022 nan 8.240 nan 0.000 0.514 243 F N 2.493 122.618 119.950 0.292 0.000 2.557 243 F HA 0.585 5.112 4.527 0.000 0.000 0.316 243 F C 0.134 176.194 175.800 0.433 0.000 1.141 243 F CA -1.015 57.171 58.000 0.310 0.000 0.922 243 F CB 1.843 41.006 39.000 0.272 0.000 1.194 243 F HN 0.030 nan 8.300 nan 0.000 0.443 244 K N 3.830 124.020 120.400 -0.350 0.000 2.582 244 K HA 0.218 4.538 4.320 0.000 0.000 0.204 244 K C 0.098 176.395 176.600 -0.505 0.000 1.221 244 K CA -0.597 55.522 56.287 -0.281 0.000 1.048 244 K CB 0.371 32.788 32.500 -0.137 0.000 1.011 244 K HN 0.546 nan 8.250 nan 0.000 0.597 245 R N 1.486 121.517 120.500 -0.781 0.000 2.502 245 R HA 0.075 4.415 4.340 0.000 0.000 0.292 245 R C 0.722 176.938 176.300 -0.139 0.000 0.998 245 R CA 1.805 57.644 56.100 -0.436 0.000 1.056 245 R CB -0.197 29.830 30.300 -0.455 0.000 0.939 245 R HN 0.506 nan 8.270 nan 0.000 0.411 246 G N 3.769 112.507 108.800 -0.104 0.000 2.168 246 G HA2 -0.259 3.701 3.960 0.000 0.000 0.263 246 G HA3 -0.259 3.701 3.960 0.000 0.000 0.263 246 G C 0.051 174.940 174.900 -0.018 0.000 0.977 246 G CA 0.520 45.616 45.100 -0.007 0.000 0.659 246 G HN 0.460 nan 8.290 nan 0.000 0.533 247 M N 0.013 119.410 119.600 -0.338 0.000 2.471 247 M HA 0.337 4.817 4.480 0.000 0.000 0.309 247 M C -1.040 174.730 176.300 -0.883 0.000 1.186 247 M CA -2.379 52.437 55.300 -0.807 0.000 1.008 247 M CB 0.862 32.430 32.600 -1.720 0.000 1.551 247 M HN -0.109 nan 8.290 nan 0.000 0.477 248 P HA -0.078 nan 4.420 nan 0.000 0.230 248 P C 0.521 177.398 177.300 -0.704 0.000 1.158 248 P CA 1.299 63.993 63.100 -0.677 0.000 0.769 248 P CB -0.200 31.161 31.700 -0.565 0.000 0.807 249 W N -0.483 120.363 121.300 -0.758 0.000 3.223 249 W HA 0.492 5.153 4.660 0.001 0.000 0.389 249 W C 1.376 177.794 176.519 -0.169 0.000 1.118 249 W CA -0.604 56.467 57.345 -0.458 0.000 1.902 249 W CB -1.044 28.175 29.460 -0.402 0.000 1.094 249 W HN -0.103 nan 8.180 nan 0.000 0.666 250 E N 1.413 121.361 120.200 -0.420 0.000 2.097 250 E HA -0.267 4.083 4.350 0.000 0.000 0.196 250 E C 1.454 178.017 176.600 -0.061 0.000 1.000 250 E CA 2.042 58.288 56.400 -0.257 0.000 0.804 250 E CB 0.145 29.698 29.700 -0.246 0.000 0.740 250 E HN 0.150 nan 8.360 nan 0.000 0.454 251 E N -0.268 119.926 120.200 -0.010 0.000 2.489 251 E HA 0.020 4.370 4.350 0.000 0.000 0.193 251 E C 0.939 177.588 176.600 0.081 0.000 1.057 251 E CA 0.901 57.322 56.400 0.035 0.000 0.866 251 E CB 0.787 30.511 29.700 0.039 0.000 0.916 251 E HN 0.474 nan 8.360 nan 0.000 0.500 252 T N -1.565 113.067 114.554 0.130 0.000 2.213 252 T HA 0.385 4.735 4.350 0.000 0.000 0.184 252 T C -0.668 174.156 174.700 0.207 0.000 0.716 252 T CA -0.396 61.801 62.100 0.162 0.000 1.296 252 T CB 0.802 69.787 68.868 0.194 0.000 2.422 252 T HN 0.015 nan 8.240 nan 0.000 0.446 253 D N -1.381 119.163 120.400 0.239 0.000 2.602 253 D HA 0.387 5.027 4.640 0.000 0.000 0.236 253 D C 0.279 176.664 176.300 0.142 0.000 1.209 253 D CA -0.976 53.161 54.000 0.228 0.000 0.831 253 D CB 0.803 41.699 40.800 0.159 0.000 1.478 253 D HN 0.324 nan 8.370 nan 0.000 0.438 254 Y N 1.213 121.367 120.300 -0.242 0.000 2.097 254 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 254 Y C 1.500 177.342 175.900 -0.097 0.000 1.152 254 Y CA 2.172 59.928 58.100 -0.573 0.000 1.136 254 Y CB -0.290 37.497 38.460 -1.122 0.000 0.975 254 Y HN 0.480 nan 8.280 nan 0.000 0.498 255 D N -0.793 119.619 120.400 0.020 0.000 2.106 255 D HA -0.202 4.438 4.640 0.000 0.000 0.191 255 D C 2.149 178.413 176.300 -0.060 0.000 0.997 255 D CA 2.302 56.313 54.000 0.019 0.000 0.834 255 D CB -0.663 40.215 40.800 0.130 0.000 0.956 255 D HN 0.380 nan 8.370 nan 0.000 0.448 256 T N -0.203 114.357 114.554 0.009 0.000 2.746 256 T HA -0.179 4.171 4.350 0.000 0.000 0.267 256 T C 1.578 176.286 174.700 0.014 0.000 1.039 256 T CA 1.245 63.359 62.100 0.022 0.000 1.142 256 T CB -0.423 68.491 68.868 0.077 0.000 0.866 256 T HN 0.327 nan 8.240 nan 0.000 0.444 257 W N 1.279 122.487 121.300 -0.153 0.000 2.355 257 W HA -0.086 4.574 4.660 -0.000 0.000 0.309 257 W C 1.866 178.252 176.519 -0.223 0.000 1.206 257 W CA 0.507 57.773 57.345 -0.133 0.000 1.284 257 W CB -0.500 28.926 29.460 -0.056 0.000 1.145 257 W HN 0.125 nan 8.180 nan 0.000 0.502 258 I N 1.418 121.760 120.570 -0.380 0.000 2.439 258 I HA -0.134 4.036 4.170 0.000 0.000 0.251 258 I C 2.201 178.105 176.117 -0.354 0.000 1.139 258 I CA 1.473 62.449 61.300 -0.540 0.000 1.438 258 I CB -0.868 36.781 38.000 -0.585 0.000 1.085 258 I HN -0.069 nan 8.210 nan 0.000 0.427 259 K N 0.376 120.633 120.400 -0.238 0.000 2.074 259 K HA -0.206 4.114 4.320 0.000 0.000 0.209 259 K C 1.766 178.254 176.600 -0.187 0.000 1.048 259 K CA 1.768 57.960 56.287 -0.159 0.000 0.926 259 K CB -0.149 32.293 32.500 -0.097 0.000 0.713 259 K HN 0.362 nan 8.250 nan 0.000 0.444 260 N N 0.132 118.681 118.700 -0.251 0.000 2.354 260 N HA -0.040 4.700 4.740 0.000 0.000 0.179 260 N C 0.692 176.026 175.510 -0.293 0.000 1.021 260 N CA 0.763 53.672 53.050 -0.235 0.000 0.887 260 N CB 0.116 38.475 38.487 -0.214 0.000 0.974 260 N HN 0.137 nan 8.380 nan 0.000 0.437 261 I N 0.000 120.297 120.570 -0.455 0.000 2.984 261 I HA 0.000 4.170 4.170 0.000 0.000 0.288 261 I CA 0.000 61.060 61.300 -0.400 0.000 1.566 261 I CB 0.000 37.606 38.000 -0.656 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494