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 1pl7_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAAAKPNNLS LVVHGPGDLR LENYPIPEPG PNEVLLRMHS VGICGSDVHY DATA SEQUENCE WEYGRIGNFI VKKPMVLGHE ASGTVEKVGS SVKHLKPGDR VAIEPGAPRE DATA SEQUENCE NDEFCKMGRY NLSPSIFFCA TPPDDGNLCR FYKHNAAFCY KLPDNVTFEE DATA SEQUENCE GALIEPLSVG IHACRRGGVT LGHKVLVCGA GPIGMVTLLV AKAMGAAQVV DATA SEQUENCE VTDLSATRLS KAKEIGADLV LQISKESPQE IARKVEGQLG CKPEVTIECT DATA SEQUENCE GAEASIQAGI YATRSGGTLV LVGLGSEMTT VPLLHAAIRE VDIKGVFRYC DATA SEQUENCE NTWPVAISML ASKSVNVKPL VTHRFPLEKA LEAFETFKKG LGLKIMLKCD DATA SEQUENCE PSDQNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 A N 0.227 123.044 122.820 -0.004 0.000 2.346 2 A HA 0.730 5.050 4.320 0.000 0.000 0.252 2 A C 0.903 178.485 177.584 -0.004 0.000 1.089 2 A CA 0.401 52.435 52.037 -0.005 0.000 0.797 2 A CB -0.219 18.776 19.000 -0.007 0.000 1.047 2 A HN 2.569 nan 8.150 nan 0.000 0.494 3 A N 0.069 122.886 122.820 -0.005 0.000 2.425 3 A HA 0.537 4.857 4.320 0.000 0.000 0.242 3 A C 0.845 178.427 177.584 -0.003 0.000 1.077 3 A CA 0.204 52.240 52.037 -0.003 0.000 0.781 3 A CB -0.389 18.609 19.000 -0.004 0.000 1.020 3 A HN 2.201 nan 8.150 nan 0.000 0.494 4 A N 1.654 124.475 122.820 0.001 0.000 2.477 4 A HA 0.455 4.775 4.320 0.000 0.000 0.246 4 A C 0.470 178.054 177.584 -0.001 0.000 1.078 4 A CA 0.002 52.041 52.037 0.003 0.000 0.770 4 A CB -0.108 18.897 19.000 0.009 0.000 1.011 4 A HN 0.759 nan 8.150 nan 0.000 0.494 5 K N 1.943 122.340 120.400 -0.004 0.000 2.168 5 K HA 0.443 4.763 4.320 0.000 0.000 0.258 5 K C -1.856 174.741 176.600 -0.005 0.000 1.010 5 K CA -1.072 55.204 56.287 -0.017 0.000 0.929 5 K CB 0.205 32.692 32.500 -0.022 0.000 0.998 5 K HN 0.646 nan 8.250 nan 0.000 0.479 6 P HA 0.147 nan 4.420 nan 0.000 0.274 6 P C -1.206 176.131 177.300 0.060 0.000 1.256 6 P CA -0.535 62.579 63.100 0.022 0.000 0.795 6 P CB 0.542 32.191 31.700 -0.085 0.000 1.038 7 N N -0.626 118.174 118.700 0.166 0.000 2.457 7 N HA 0.342 5.082 4.740 0.000 0.000 0.290 7 N C -0.576 175.103 175.510 0.281 0.000 1.232 7 N CA -0.792 52.355 53.050 0.162 0.000 0.852 7 N CB 0.779 39.336 38.487 0.116 0.000 1.313 7 N HN 0.197 nan 8.380 nan 0.000 0.522 8 N N 0.485 119.322 118.700 0.228 0.000 2.703 8 N HA 0.194 4.934 4.740 0.000 0.000 0.283 8 N C -1.707 173.900 175.510 0.163 0.000 1.851 8 N CA -0.531 52.675 53.050 0.261 0.000 0.826 8 N CB -0.090 38.581 38.487 0.308 0.000 1.239 8 N HN 0.661 nan 8.380 nan 0.000 0.495 9 L N 1.084 122.367 121.223 0.101 0.000 2.540 9 L HA 0.293 4.633 4.340 0.000 0.000 0.276 9 L C -0.345 176.524 176.870 -0.002 0.000 1.212 9 L CA 0.887 55.761 54.840 0.056 0.000 0.893 9 L CB 0.313 42.385 42.059 0.022 0.000 1.138 9 L HN 0.288 nan 8.230 nan 0.000 0.491 10 S N 4.778 120.459 115.700 -0.031 0.000 2.548 10 S HA 0.571 5.041 4.470 0.000 0.000 0.286 10 S C -1.095 173.428 174.600 -0.128 0.000 1.098 10 S CA -0.693 57.417 58.200 -0.151 0.000 0.930 10 S CB 1.720 64.665 63.200 -0.425 0.000 1.070 10 S HN 0.604 nan 8.310 nan 0.000 0.480 11 L N 3.459 124.592 121.223 -0.150 0.000 2.261 11 L HA 0.602 4.942 4.340 0.000 0.000 0.289 11 L C -1.175 175.607 176.870 -0.146 0.000 1.059 11 L CA -0.027 54.718 54.840 -0.158 0.000 0.816 11 L CB 0.319 42.267 42.059 -0.186 0.000 1.191 11 L HN 0.474 nan 8.230 nan 0.000 0.431 12 V N 5.432 125.299 119.914 -0.079 0.000 2.555 12 V HA 0.459 4.579 4.120 0.000 0.000 0.302 12 V C -0.430 175.707 176.094 0.072 0.000 1.038 12 V CA -0.871 61.431 62.300 0.003 0.000 0.887 12 V CB 1.904 33.806 31.823 0.131 0.000 0.991 12 V HN 0.484 nan 8.190 nan 0.000 0.434 13 V N 4.068 124.018 119.914 0.060 0.000 2.350 13 V HA 0.407 4.527 4.120 0.000 0.000 0.276 13 V C 0.742 176.922 176.094 0.144 0.000 1.028 13 V CA 0.070 62.449 62.300 0.132 0.000 0.860 13 V CB 0.798 32.711 31.823 0.150 0.000 0.990 13 V HN 0.950 nan 8.190 nan 0.000 0.453 14 H N 4.925 124.037 119.070 0.069 0.000 2.547 14 H HA 0.397 4.953 4.556 0.000 0.000 0.272 14 H C 0.877 176.247 175.328 0.070 0.000 0.971 14 H CA 0.675 56.762 56.048 0.064 0.000 1.245 14 H CB 1.410 31.203 29.762 0.052 0.000 1.440 14 H HN 0.805 nan 8.280 nan 0.000 0.540 15 G N 0.508 109.429 108.800 0.202 0.000 2.322 15 G HA2 0.113 4.073 3.960 0.000 0.000 0.295 15 G HA3 0.113 4.073 3.960 0.000 0.000 0.295 15 G C -3.035 171.940 174.900 0.126 0.000 1.369 15 G CA -1.176 44.010 45.100 0.143 0.000 0.821 15 G HN -0.265 nan 8.290 nan 0.000 0.536 16 P HA 0.260 nan 4.420 nan 0.000 0.258 16 P C 1.073 178.330 177.300 -0.072 0.000 1.172 16 P CA 2.183 65.265 63.100 -0.031 0.000 0.762 16 P CB 0.651 32.318 31.700 -0.056 0.000 0.764 17 G N 2.583 111.270 108.800 -0.188 0.000 2.175 17 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 17 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 17 G C 0.129 175.135 174.900 0.177 0.000 0.979 17 G CA 0.150 45.165 45.100 -0.142 0.000 0.663 17 G HN 0.615 nan 8.290 nan 0.000 0.533 18 D N 0.139 120.666 120.400 0.211 0.000 2.485 18 D HA 0.523 5.163 4.640 0.000 0.000 0.229 18 D C -0.325 176.085 176.300 0.184 0.000 1.101 18 D CA -0.509 53.593 54.000 0.169 0.000 0.906 18 D CB 0.502 41.374 40.800 0.120 0.000 1.019 18 D HN 0.140 nan 8.370 nan 0.000 0.516 19 L N 3.888 125.172 121.223 0.102 0.000 2.322 19 L HA 0.584 4.924 4.340 0.000 0.000 0.281 19 L C -0.544 176.251 176.870 -0.125 0.000 1.014 19 L CA -0.279 54.498 54.840 -0.104 0.000 0.815 19 L CB 1.117 42.887 42.059 -0.481 0.000 1.247 19 L HN 0.268 nan 8.230 nan 0.000 0.421 20 R N 4.585 125.027 120.500 -0.097 0.000 2.740 20 R HA 0.630 4.970 4.340 0.000 0.000 0.273 20 R C -1.577 174.684 176.300 -0.064 0.000 0.998 20 R CA -0.939 55.108 56.100 -0.088 0.000 0.900 20 R CB 1.836 32.076 30.300 -0.100 0.000 1.223 20 R HN 0.487 nan 8.270 nan 0.000 0.466 21 L N 2.771 123.958 121.223 -0.058 0.000 2.280 21 L HA 0.409 4.749 4.340 0.000 0.000 0.287 21 L C -0.240 176.641 176.870 0.018 0.000 1.023 21 L CA -0.170 54.648 54.840 -0.037 0.000 0.819 21 L CB 1.041 43.067 42.059 -0.054 0.000 1.212 21 L HN 0.694 nan 8.230 nan 0.000 0.420 22 E N 1.943 122.188 120.200 0.075 0.000 2.408 22 E HA 0.344 4.694 4.350 0.000 0.000 0.275 22 E C -1.363 175.357 176.600 0.199 0.000 0.935 22 E CA -1.105 55.374 56.400 0.133 0.000 0.775 22 E CB 1.989 31.801 29.700 0.186 0.000 1.277 22 E HN 0.310 nan 8.360 nan 0.000 0.455 23 N N 0.589 119.395 118.700 0.176 0.000 2.514 23 N HA 0.214 4.954 4.740 0.000 0.000 0.277 23 N C -1.767 173.922 175.510 0.298 0.000 1.126 23 N CA 0.092 53.262 53.050 0.200 0.000 0.978 23 N CB 0.540 39.095 38.487 0.114 0.000 1.106 23 N HN 0.443 nan 8.380 nan 0.000 0.461 24 Y N 1.672 122.007 120.300 0.058 0.000 2.587 24 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 24 Y C -1.806 174.127 175.900 0.055 0.000 1.065 24 Y CA -2.412 55.723 58.100 0.058 0.000 1.126 24 Y CB 1.899 40.402 38.460 0.072 0.000 1.279 24 Y HN 0.544 nan 8.280 nan 0.000 0.489 25 P HA 0.130 nan 4.420 nan 0.000 0.272 25 P C -0.954 176.414 177.300 0.113 0.000 1.240 25 P CA 0.011 63.156 63.100 0.075 0.000 0.791 25 P CB 0.647 32.360 31.700 0.022 0.000 0.978 26 I N 2.455 123.050 120.570 0.042 0.000 2.325 26 I HA 0.219 4.389 4.170 0.000 0.000 0.291 26 I C -1.848 174.273 176.117 0.007 0.000 1.019 26 I CA -2.024 59.284 61.300 0.013 0.000 1.302 26 I CB 0.586 38.508 38.000 -0.129 0.000 1.401 26 I HN 0.213 nan 8.210 nan 0.000 0.485 27 P HA 0.088 nan 4.420 nan 0.000 0.269 27 P C -0.775 176.507 177.300 -0.031 0.000 1.215 27 P CA -0.177 62.926 63.100 0.006 0.000 0.780 27 P CB 0.561 32.262 31.700 0.002 0.000 0.898 28 E N 2.967 123.141 120.200 -0.042 0.000 2.155 28 E HA 0.313 4.663 4.350 0.000 0.000 0.264 28 E C -2.435 174.129 176.600 -0.060 0.000 0.886 28 E CA -2.817 53.553 56.400 -0.050 0.000 0.752 28 E CB 0.534 30.207 29.700 -0.045 0.000 1.133 28 E HN 0.250 nan 8.360 nan 0.000 0.414 29 P HA 0.186 nan 4.420 nan 0.000 0.271 29 P C 0.172 177.433 177.300 -0.065 0.000 1.216 29 P CA -0.214 62.843 63.100 -0.072 0.000 0.771 29 P CB 1.226 32.890 31.700 -0.059 0.000 0.864 30 G N 3.552 112.305 108.800 -0.077 0.000 2.621 30 G HA2 0.227 4.187 3.960 0.000 0.000 0.271 30 G HA3 0.227 4.187 3.960 0.000 0.000 0.271 30 G C -1.603 173.264 174.900 -0.055 0.000 1.236 30 G CA -1.285 43.776 45.100 -0.065 0.000 0.958 30 G HN 0.255 nan 8.290 nan 0.000 0.512 31 P HA -0.109 nan 4.420 nan 0.000 0.217 31 P C 0.719 177.998 177.300 -0.035 0.000 1.151 31 P CA 1.378 64.457 63.100 -0.036 0.000 0.849 31 P CB 0.079 31.761 31.700 -0.030 0.000 0.787 32 N N -1.318 117.356 118.700 -0.043 0.000 2.328 32 N HA 0.130 4.870 4.740 0.000 0.000 0.247 32 N C -0.196 175.282 175.510 -0.052 0.000 1.165 32 N CA -0.058 52.970 53.050 -0.037 0.000 0.873 32 N CB 0.346 38.812 38.487 -0.035 0.000 1.125 32 N HN 0.246 nan 8.380 nan 0.000 0.513 33 E N 0.001 120.162 120.200 -0.066 0.000 2.339 33 E HA 0.620 4.970 4.350 0.000 0.000 0.262 33 E C -0.816 175.747 176.600 -0.062 0.000 0.934 33 E CA -1.258 55.091 56.400 -0.084 0.000 0.802 33 E CB 2.419 32.044 29.700 -0.125 0.000 1.275 33 E HN -0.052 nan 8.360 nan 0.000 0.427 34 V N -0.954 118.928 119.914 -0.053 0.000 2.962 34 V HA 0.585 4.705 4.120 0.000 0.000 0.313 34 V C -1.098 174.987 176.094 -0.015 0.000 1.099 34 V CA -1.159 61.122 62.300 -0.031 0.000 0.971 34 V CB 1.597 33.404 31.823 -0.027 0.000 1.028 34 V HN 0.501 nan 8.190 nan 0.000 0.430 35 L N 4.272 125.502 121.223 0.011 0.000 2.282 35 L HA 0.671 5.012 4.340 0.000 0.000 0.288 35 L C -0.878 176.063 176.870 0.119 0.000 1.033 35 L CA -0.223 54.648 54.840 0.052 0.000 0.807 35 L CB 1.037 43.128 42.059 0.053 0.000 1.209 35 L HN 0.636 nan 8.230 nan 0.000 0.423 36 L N 5.144 126.465 121.223 0.163 0.000 2.334 36 L HA 0.515 4.855 4.340 0.000 0.000 0.276 36 L C 0.122 177.089 176.870 0.162 0.000 1.014 36 L CA -0.410 54.533 54.840 0.171 0.000 0.815 36 L CB 1.285 43.451 42.059 0.178 0.000 1.268 36 L HN 0.676 nan 8.230 nan 0.000 0.428 37 R N 3.217 123.767 120.500 0.083 0.000 2.205 37 R HA 0.340 4.680 4.340 0.000 0.000 0.342 37 R C -0.308 175.901 176.300 -0.151 0.000 1.058 37 R CA -0.714 55.289 56.100 -0.161 0.000 0.904 37 R CB 0.542 30.799 30.300 -0.072 0.000 1.089 37 R HN 0.455 nan 8.270 nan 0.000 0.471 38 M N 3.653 123.129 119.600 -0.208 0.000 2.251 38 M HA -0.028 4.452 4.480 0.000 0.000 0.343 38 M C 0.906 177.098 176.300 -0.180 0.000 1.245 38 M CA 0.794 56.012 55.300 -0.137 0.000 1.061 38 M CB 0.386 32.899 32.600 -0.146 0.000 1.723 38 M HN 0.705 nan 8.290 nan 0.000 0.449 39 H N 0.924 119.846 119.070 -0.246 0.000 2.249 39 H HA 0.326 4.882 4.556 -0.000 0.000 0.261 39 H C -0.438 174.749 175.328 -0.236 0.000 0.976 39 H CA 0.407 56.229 56.048 -0.377 0.000 1.322 39 H CB 0.956 30.216 29.762 -0.838 0.000 1.418 39 H HN 0.578 nan 8.280 nan 0.000 0.561 40 S N 1.015 116.792 115.700 0.128 0.000 2.502 40 S HA 0.562 5.032 4.470 0.000 0.000 0.304 40 S C -0.957 173.670 174.600 0.045 0.000 1.097 40 S CA -0.654 57.614 58.200 0.112 0.000 1.045 40 S CB 2.689 66.029 63.200 0.233 0.000 1.019 40 S HN 0.171 nan 8.310 nan 0.000 0.481 41 V N 2.327 122.244 119.914 0.005 0.000 2.524 41 V HA 0.629 4.749 4.120 0.000 0.000 0.297 41 V C 0.543 176.621 176.094 -0.027 0.000 1.035 41 V CA -0.696 61.585 62.300 -0.031 0.000 0.867 41 V CB 1.629 33.411 31.823 -0.068 0.000 1.004 41 V HN 0.954 nan 8.190 nan 0.000 0.426 42 G N 4.372 113.147 108.800 -0.042 0.000 2.448 42 G HA2 0.763 4.723 3.960 0.000 0.000 0.285 42 G HA3 0.763 4.723 3.960 0.000 0.000 0.285 42 G C -0.471 174.363 174.900 -0.109 0.000 1.176 42 G CA -0.535 44.543 45.100 -0.036 0.000 0.852 42 G HN 0.876 nan 8.290 nan 0.000 0.530 43 I N -1.491 119.021 120.570 -0.098 0.000 2.797 43 I HA 0.827 4.997 4.170 0.000 0.000 0.307 43 I C 0.143 176.186 176.117 -0.122 0.000 1.033 43 I CA -1.138 60.044 61.300 -0.196 0.000 1.071 43 I CB 1.888 39.646 38.000 -0.404 0.000 1.255 43 I HN 0.687 nan 8.210 nan 0.000 0.445 44 C N 1.085 120.291 119.300 -0.156 0.000 3.336 44 C HA 0.739 5.199 4.460 0.000 0.000 0.352 44 C C 1.706 176.561 174.990 -0.226 0.000 1.567 44 C CA 0.190 59.199 59.018 -0.015 0.000 1.328 44 C CB 0.939 28.773 27.740 0.156 0.000 1.922 44 C HN 1.093 nan 8.230 nan 0.000 0.439 45 G N 1.059 109.887 108.800 0.048 0.000 2.507 45 G HA2 -0.231 3.729 3.960 0.000 0.000 0.221 45 G HA3 -0.231 3.729 3.960 0.000 0.000 0.221 45 G C 1.627 176.541 174.900 0.023 0.000 1.119 45 G CA 2.127 47.262 45.100 0.059 0.000 0.751 45 G HN 1.494 nan 8.290 nan 0.000 0.574 46 S N 0.899 116.621 115.700 0.038 0.000 2.356 46 S HA -0.153 4.317 4.470 0.000 0.000 0.223 46 S C 1.851 176.503 174.600 0.087 0.000 1.032 46 S CA 1.758 59.943 58.200 -0.025 0.000 1.005 46 S CB -0.432 62.774 63.200 0.010 0.000 0.867 46 S HN 0.409 nan 8.310 nan 0.000 0.449 47 D N 1.481 122.009 120.400 0.214 0.000 2.097 47 D HA -0.055 4.585 4.640 0.000 0.000 0.195 47 D C 2.259 178.798 176.300 0.399 0.000 0.989 47 D CA 1.419 55.629 54.000 0.349 0.000 0.827 47 D CB -0.552 40.395 40.800 0.244 0.000 0.966 47 D HN 0.356 nan 8.370 nan 0.000 0.456 48 V N 1.340 121.325 119.914 0.119 0.000 2.392 48 V HA -0.227 3.893 4.120 0.000 0.000 0.249 48 V C 2.413 178.736 176.094 0.381 0.000 1.059 48 V CA 1.506 63.967 62.300 0.269 0.000 1.051 48 V CB -0.622 31.034 31.823 -0.278 0.000 0.658 48 V HN 0.320 nan 8.190 nan 0.000 0.455 49 H N -1.051 118.106 119.070 0.145 0.000 2.389 49 H HA -0.127 4.429 4.556 0.000 0.000 0.299 49 H C 2.282 177.721 175.328 0.186 0.000 1.081 49 H CA 1.871 58.006 56.048 0.145 0.000 1.345 49 H CB -0.170 29.555 29.762 -0.061 0.000 1.393 49 H HN 0.545 nan 8.280 nan 0.000 0.520 50 Y N -1.343 119.216 120.300 0.432 0.000 2.333 50 Y HA -0.246 4.304 4.550 -0.000 0.000 0.290 50 Y C 2.484 178.578 175.900 0.325 0.000 1.144 50 Y CA 0.723 59.026 58.100 0.339 0.000 1.228 50 Y CB -0.190 38.416 38.460 0.243 0.000 0.985 50 Y HN 0.312 nan 8.280 nan 0.000 0.542 51 W N 1.587 123.057 121.300 0.284 0.000 2.407 51 W HA -0.103 4.557 4.660 0.000 0.000 0.305 51 W C 1.780 178.329 176.519 0.049 0.000 1.196 51 W CA 1.644 59.074 57.345 0.142 0.000 1.311 51 W CB -0.509 29.032 29.460 0.135 0.000 1.135 51 W HN 0.038 nan 8.180 nan 0.000 0.514 52 E N -1.121 118.900 120.200 -0.298 0.000 2.028 52 E HA -0.216 4.134 4.350 0.000 0.000 0.191 52 E C 1.785 177.987 176.600 -0.663 0.000 0.988 52 E CA 1.849 57.782 56.400 -0.779 0.000 0.799 52 E CB -0.598 28.573 29.700 -0.881 0.000 0.755 52 E HN 0.366 nan 8.360 nan 0.000 0.447 53 Y N -1.016 119.197 120.300 -0.144 0.000 2.467 53 Y HA 0.319 4.869 4.550 0.000 0.000 0.250 53 Y C 1.472 177.435 175.900 0.105 0.000 1.155 53 Y CA 0.181 58.262 58.100 -0.031 0.000 1.249 53 Y CB 0.902 39.349 38.460 -0.021 0.000 1.146 53 Y HN 0.121 nan 8.280 nan 0.000 0.524 54 G N 1.579 110.559 108.800 0.301 0.000 2.168 54 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 54 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 54 G C 0.230 175.369 174.900 0.399 0.000 0.997 54 G CA 0.670 45.957 45.100 0.313 0.000 0.708 54 G HN 0.566 nan 8.290 nan 0.000 0.520 55 R N -1.854 118.947 120.500 0.501 0.000 2.774 55 R HA 0.709 5.049 4.340 0.000 0.000 0.279 55 R C -1.629 174.817 176.300 0.243 0.000 1.022 55 R CA -1.224 55.150 56.100 0.456 0.000 0.855 55 R CB 0.744 31.213 30.300 0.282 0.000 1.279 55 R HN 0.403 nan 8.270 nan 0.000 0.485 56 I N 1.810 122.461 120.570 0.135 0.000 2.560 56 I HA 0.417 4.587 4.170 0.000 0.000 0.283 56 I C 0.582 176.706 176.117 0.011 0.000 1.115 56 I CA 0.089 61.278 61.300 -0.186 0.000 1.066 56 I CB 1.539 39.299 38.000 -0.401 0.000 1.221 56 I HN 1.150 nan 8.210 nan 0.000 0.450 57 G N 5.850 114.607 108.800 -0.072 0.000 2.583 57 G HA2 -0.325 3.635 3.960 0.000 0.000 0.292 57 G HA3 -0.325 3.635 3.960 0.000 0.000 0.292 57 G C 0.614 175.465 174.900 -0.083 0.000 1.203 57 G CA 0.532 45.579 45.100 -0.089 0.000 0.987 57 G HN 0.606 nan 8.290 nan 0.000 0.554 58 N N 0.491 119.059 118.700 -0.220 0.000 2.515 58 N HA 0.070 4.810 4.740 0.000 0.000 0.185 58 N C 0.642 176.057 175.510 -0.158 0.000 1.109 58 N CA 0.456 53.372 53.050 -0.224 0.000 0.903 58 N CB -0.058 38.231 38.487 -0.331 0.000 0.969 58 N HN 0.391 nan 8.380 nan 0.000 0.450 59 F N 1.757 121.739 119.950 0.052 0.000 2.439 59 F HA 0.206 4.733 4.527 0.000 0.000 0.356 59 F C 0.658 176.565 175.800 0.178 0.000 1.161 59 F CA -0.948 57.117 58.000 0.108 0.000 1.151 59 F CB 0.059 39.170 39.000 0.185 0.000 1.222 59 F HN -0.096 nan 8.300 nan 0.000 0.558 60 I N 1.927 122.655 120.570 0.263 0.000 2.569 60 I HA 0.538 4.708 4.170 0.000 0.000 0.296 60 I C -0.985 175.200 176.117 0.114 0.000 1.028 60 I CA -0.879 60.545 61.300 0.207 0.000 1.082 60 I CB 1.738 39.823 38.000 0.142 0.000 1.264 60 I HN 0.063 nan 8.210 nan 0.000 0.429 61 V N 7.268 127.243 119.914 0.101 0.000 2.397 61 V HA 0.194 4.314 4.120 0.000 0.000 0.262 61 V C 1.000 177.121 176.094 0.045 0.000 1.047 61 V CA 0.046 62.363 62.300 0.029 0.000 1.003 61 V CB -0.161 31.686 31.823 0.041 0.000 1.037 61 V HN 0.832 nan 8.190 nan 0.000 0.480 62 K N 3.713 124.129 120.400 0.026 0.000 2.361 62 K HA 0.166 4.486 4.320 0.000 0.000 0.194 62 K C 0.464 177.073 176.600 0.014 0.000 1.032 62 K CA 0.230 56.534 56.287 0.028 0.000 1.048 62 K CB 0.394 32.911 32.500 0.028 0.000 0.842 62 K HN 0.775 nan 8.250 nan 0.000 0.526 63 K N 0.177 120.575 120.400 -0.004 0.000 2.536 63 K HA 0.387 4.707 4.320 0.000 0.000 0.269 63 K C -3.213 173.347 176.600 -0.066 0.000 0.965 63 K CA -2.180 54.091 56.287 -0.026 0.000 0.860 63 K CB 1.331 33.822 32.500 -0.015 0.000 1.423 63 K HN -0.369 nan 8.250 nan 0.000 0.438 64 P HA -0.101 nan 4.420 nan 0.000 0.260 64 P C -1.047 176.196 177.300 -0.095 0.000 1.172 64 P CA 0.443 63.384 63.100 -0.265 0.000 0.760 64 P CB 0.303 31.670 31.700 -0.555 0.000 0.773 65 M N 4.009 123.565 119.600 -0.073 0.000 2.321 65 M HA 0.322 4.803 4.480 0.000 0.000 0.315 65 M C -1.125 175.144 176.300 -0.051 0.000 1.052 65 M CA -1.026 54.245 55.300 -0.048 0.000 0.936 65 M CB 1.554 34.097 32.600 -0.095 0.000 1.639 65 M HN -0.108 nan 8.290 nan 0.000 0.433 66 V N 5.951 125.824 119.914 -0.068 0.000 2.572 66 V HA 0.176 4.296 4.120 0.000 0.000 0.291 66 V C 0.450 176.504 176.094 -0.067 0.000 1.039 66 V CA -0.140 62.085 62.300 -0.126 0.000 1.055 66 V CB 0.714 32.409 31.823 -0.214 0.000 0.969 66 V HN 0.824 nan 8.190 nan 0.000 0.482 67 L N 3.373 124.570 121.223 -0.044 0.000 2.488 67 L HA 0.835 5.175 4.340 0.000 0.000 0.249 67 L C 0.775 177.663 176.870 0.029 0.000 1.151 67 L CA 0.014 54.881 54.840 0.044 0.000 0.806 67 L CB 0.828 42.959 42.059 0.118 0.000 1.261 67 L HN 0.913 nan 8.230 nan 0.000 0.484 68 G N 0.321 109.184 108.800 0.105 0.000 3.039 68 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 68 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 68 G C -0.420 174.481 174.900 0.002 0.000 1.066 68 G CA -0.046 45.056 45.100 0.003 0.000 0.774 68 G HN 1.120 nan 8.290 nan 0.000 0.591 69 H N -0.228 118.809 119.070 -0.055 0.000 3.770 69 H HA 0.194 4.750 4.556 0.000 0.000 0.264 69 H C -0.096 175.218 175.328 -0.024 0.000 1.164 69 H CA 0.381 56.370 56.048 -0.100 0.000 1.158 69 H CB 0.531 30.262 29.762 -0.051 0.000 1.653 69 H HN 0.558 nan 8.280 nan 0.000 0.795 70 E N 1.847 121.856 120.200 -0.318 0.000 2.267 70 E HA 0.679 5.029 4.350 0.000 0.000 0.241 70 E C -0.732 175.838 176.600 -0.049 0.000 0.950 70 E CA -0.476 55.859 56.400 -0.110 0.000 0.776 70 E CB 1.686 31.294 29.700 -0.154 0.000 1.207 70 E HN 0.465 nan 8.360 nan 0.000 0.436 71 A N 1.741 124.563 122.820 0.004 0.000 2.564 71 A HA 0.846 5.166 4.320 0.000 0.000 0.288 71 A C -0.680 176.963 177.584 0.098 0.000 1.164 71 A CA -0.688 51.359 52.037 0.017 0.000 0.712 71 A CB 1.827 20.785 19.000 -0.070 0.000 1.303 71 A HN 0.421 nan 8.150 nan 0.000 0.418 72 S N -1.301 114.475 115.700 0.126 0.000 2.618 72 S HA 0.961 5.431 4.470 0.000 0.000 0.277 72 S C -0.173 174.559 174.600 0.221 0.000 1.138 72 S CA -0.017 58.311 58.200 0.213 0.000 0.844 72 S CB 1.478 64.850 63.200 0.287 0.000 1.127 72 S HN 2.513 nan 8.310 nan 0.000 0.474 73 G N -0.059 108.916 108.800 0.292 0.000 2.490 73 G HA2 0.587 4.547 3.960 0.000 0.000 0.308 73 G HA3 0.587 4.547 3.960 0.000 0.000 0.308 73 G C -1.608 173.487 174.900 0.326 0.000 1.286 73 G CA -0.532 44.701 45.100 0.222 0.000 0.825 73 G HN 0.894 nan 8.290 nan 0.000 0.479 74 T N 0.427 115.102 114.554 0.203 0.000 2.829 74 T HA 0.532 4.882 4.350 0.000 0.000 0.280 74 T C 0.020 174.803 174.700 0.138 0.000 0.999 74 T CA -0.341 61.883 62.100 0.206 0.000 0.983 74 T CB 1.835 70.817 68.868 0.191 0.000 0.968 74 T HN 0.519 nan 8.240 nan 0.000 0.446 75 V N 3.378 123.359 119.914 0.111 0.000 2.485 75 V HA 0.095 4.215 4.120 0.000 0.000 0.287 75 V C 1.353 177.499 176.094 0.086 0.000 1.022 75 V CA 0.319 62.666 62.300 0.079 0.000 1.067 75 V CB 0.747 32.589 31.823 0.031 0.000 0.967 75 V HN 0.969 nan 8.190 nan 0.000 0.479 76 E N 4.155 124.417 120.200 0.103 0.000 2.290 76 E HA 0.185 4.535 4.350 0.000 0.000 0.197 76 E C 0.631 177.266 176.600 0.060 0.000 0.948 76 E CA 0.502 56.969 56.400 0.112 0.000 0.895 76 E CB 0.450 30.270 29.700 0.201 0.000 0.865 76 E HN 0.665 nan 8.360 nan 0.000 0.486 77 K N -0.187 120.237 120.400 0.041 0.000 2.562 77 K HA 0.397 4.717 4.320 0.000 0.000 0.267 77 K C -1.698 174.898 176.600 -0.007 0.000 0.938 77 K CA -0.742 55.550 56.287 0.008 0.000 0.840 77 K CB 1.950 34.447 32.500 -0.004 0.000 1.390 77 K HN -0.030 nan 8.250 nan 0.000 0.428 78 V N -0.225 119.677 119.914 -0.021 0.000 2.769 78 V HA 0.818 4.938 4.120 0.000 0.000 0.312 78 V C 0.303 176.377 176.094 -0.034 0.000 1.061 78 V CA -0.503 61.776 62.300 -0.035 0.000 0.931 78 V CB 1.450 33.244 31.823 -0.048 0.000 1.010 78 V HN 0.830 nan 8.190 nan 0.000 0.433 79 G N 1.886 110.663 108.800 -0.038 0.000 2.636 79 G HA2 0.330 4.290 3.960 0.000 0.000 0.246 79 G HA3 0.330 4.290 3.960 0.000 0.000 0.246 79 G C 1.084 175.968 174.900 -0.027 0.000 1.216 79 G CA 0.193 45.272 45.100 -0.035 0.000 0.854 79 G HN 1.726 nan 8.290 nan 0.000 0.572 80 S N -0.505 115.180 115.700 -0.025 0.000 2.465 80 S HA -0.112 4.358 4.470 0.000 0.000 0.241 80 S C 1.843 176.434 174.600 -0.015 0.000 1.000 80 S CA 1.542 59.731 58.200 -0.019 0.000 0.964 80 S CB -0.011 63.178 63.200 -0.018 0.000 0.763 80 S HN 0.347 nan 8.310 nan 0.000 0.512 81 S N 0.280 115.971 115.700 -0.014 0.000 2.523 81 S HA 0.333 4.803 4.470 0.000 0.000 0.217 81 S C 0.300 174.903 174.600 0.005 0.000 0.996 81 S CA -0.377 57.819 58.200 -0.007 0.000 0.921 81 S CB 0.368 63.562 63.200 -0.010 0.000 0.829 81 S HN 0.350 nan 8.310 nan 0.000 0.495 82 V N 2.891 122.805 119.914 0.000 0.000 2.637 82 V HA 0.186 4.306 4.120 0.000 0.000 0.296 82 V C 0.778 176.883 176.094 0.019 0.000 1.046 82 V CA 0.571 62.880 62.300 0.015 0.000 1.066 82 V CB 1.090 32.890 31.823 -0.038 0.000 0.968 82 V HN 0.326 nan 8.190 nan 0.000 0.483 83 K N 1.883 122.331 120.400 0.080 0.000 2.538 83 K HA 0.122 4.442 4.320 0.000 0.000 0.215 83 K C 1.253 177.902 176.600 0.082 0.000 1.345 83 K CA -0.093 56.230 56.287 0.060 0.000 0.985 83 K CB 0.352 32.884 32.500 0.054 0.000 1.116 83 K HN 0.911 nan 8.250 nan 0.000 0.582 84 H N 0.384 119.431 119.070 -0.039 0.000 2.551 84 H HA 0.288 4.844 4.556 0.000 0.000 0.271 84 H C 0.129 175.438 175.328 -0.032 0.000 0.984 84 H CA -0.075 55.950 56.048 -0.038 0.000 1.164 84 H CB 0.142 29.871 29.762 -0.056 0.000 1.437 84 H HN -0.021 nan 8.280 nan 0.000 0.550 85 L N 1.746 122.740 121.223 -0.381 0.000 2.401 85 L HA 0.450 4.790 4.340 0.000 0.000 0.266 85 L C -0.564 176.219 176.870 -0.144 0.000 0.991 85 L CA -1.015 53.647 54.840 -0.297 0.000 0.818 85 L CB 2.684 44.490 42.059 -0.422 0.000 1.321 85 L HN 0.129 nan 8.230 nan 0.000 0.413 86 K N 1.098 121.449 120.400 -0.083 0.000 2.480 86 K HA 0.703 5.023 4.320 0.000 0.000 0.258 86 K C -3.008 173.580 176.600 -0.020 0.000 0.990 86 K CA -2.144 54.117 56.287 -0.043 0.000 0.857 86 K CB 1.918 34.403 32.500 -0.026 0.000 1.384 86 K HN 0.060 nan 8.250 nan 0.000 0.446 87 P HA -0.013 nan 4.420 nan 0.000 0.262 87 P C 0.478 177.794 177.300 0.026 0.000 1.182 87 P CA 1.625 64.735 63.100 0.017 0.000 0.761 87 P CB 0.506 32.217 31.700 0.017 0.000 0.795 88 G N 1.999 110.827 108.800 0.047 0.000 2.234 88 G HA2 -0.184 3.776 3.960 0.000 0.000 0.235 88 G HA3 -0.184 3.776 3.960 0.000 0.000 0.235 88 G C -0.077 174.857 174.900 0.057 0.000 0.997 88 G CA -0.378 44.756 45.100 0.057 0.000 0.623 88 G HN 0.502 nan 8.290 nan 0.000 0.514 89 D N 1.358 121.780 120.400 0.036 0.000 2.424 89 D HA 0.395 5.035 4.640 0.000 0.000 0.244 89 D C 1.015 177.348 176.300 0.055 0.000 1.134 89 D CA 0.202 54.217 54.000 0.024 0.000 0.881 89 D CB 0.498 41.295 40.800 -0.005 0.000 1.191 89 D HN 0.418 nan 8.370 nan 0.000 0.445 90 R N 0.942 121.454 120.500 0.021 0.000 2.308 90 R HA 0.484 4.824 4.340 0.000 0.000 0.305 90 R C -0.154 176.156 176.300 0.017 0.000 1.053 90 R CA -0.690 55.417 56.100 0.011 0.000 0.957 90 R CB 1.054 31.186 30.300 -0.281 0.000 1.022 90 R HN 0.275 nan 8.270 nan 0.000 0.461 91 V N -1.131 118.847 119.914 0.106 0.000 3.049 91 V HA 0.874 4.994 4.120 0.000 0.000 0.309 91 V C -0.683 175.524 176.094 0.189 0.000 1.148 91 V CA -1.241 61.137 62.300 0.130 0.000 0.990 91 V CB 2.028 33.923 31.823 0.121 0.000 1.039 91 V HN 0.814 nan 8.190 nan 0.000 0.430 92 A N 3.498 126.473 122.820 0.258 0.000 2.301 92 A HA 0.893 5.213 4.320 0.000 0.000 0.312 92 A C -0.459 177.348 177.584 0.372 0.000 1.182 92 A CA -0.686 51.557 52.037 0.342 0.000 0.826 92 A CB 0.531 19.788 19.000 0.427 0.000 1.134 92 A HN 0.930 nan 8.150 nan 0.000 0.501 93 I N 1.626 122.359 120.570 0.272 0.000 2.339 93 I HA 0.231 4.401 4.170 0.000 0.000 0.290 93 I C 0.294 176.351 176.117 -0.100 0.000 0.994 93 I CA -0.141 61.197 61.300 0.063 0.000 1.191 93 I CB 1.641 39.590 38.000 -0.086 0.000 1.343 93 I HN 0.797 nan 8.210 nan 0.000 0.458 94 E N 9.220 129.183 120.200 -0.396 0.000 2.105 94 E HA 0.216 4.566 4.350 0.000 0.000 0.285 94 E C -1.612 174.834 176.600 -0.256 0.000 1.055 94 E CA -1.812 54.041 56.400 -0.911 0.000 0.843 94 E CB 1.083 30.163 29.700 -1.032 0.000 1.067 94 E HN 0.346 nan 8.360 nan 0.000 0.398 95 P HA -0.107 nan 4.420 nan 0.000 0.219 95 P C 0.456 177.556 177.300 -0.333 0.000 1.146 95 P CA 0.657 63.538 63.100 -0.366 0.000 0.808 95 P CB 0.154 31.427 31.700 -0.713 0.000 0.779 96 G N 0.245 108.936 108.800 -0.181 0.000 2.350 96 G HA2 0.485 4.445 3.960 0.000 0.000 0.306 96 G HA3 0.485 4.445 3.960 0.000 0.000 0.306 96 G C -0.653 174.053 174.900 -0.323 0.000 1.094 96 G CA -0.108 45.024 45.100 0.053 0.000 0.953 96 G HN 0.332 nan 8.290 nan 0.000 0.420 97 A N 5.156 127.782 122.820 -0.323 0.000 2.332 97 A HA 0.803 5.123 4.320 0.000 0.000 0.300 97 A C -2.683 174.707 177.584 -0.324 0.000 1.153 97 A CA -1.548 49.998 52.037 -0.818 0.000 0.764 97 A CB 1.838 20.370 19.000 -0.779 0.000 1.174 97 A HN 0.469 nan 8.150 nan 0.000 0.467 98 P HA 0.177 nan 4.420 nan 0.000 0.268 98 P C 0.500 177.789 177.300 -0.019 0.000 1.205 98 P CA 0.011 63.090 63.100 -0.035 0.000 0.771 98 P CB 0.648 32.372 31.700 0.040 0.000 0.858 99 R N 1.450 121.972 120.500 0.037 0.000 2.223 99 R HA 0.049 4.389 4.340 0.000 0.000 0.198 99 R C 0.561 176.882 176.300 0.035 0.000 0.984 99 R CA 0.707 56.822 56.100 0.026 0.000 1.018 99 R CB 0.319 30.651 30.300 0.054 0.000 0.945 99 R HN 0.655 nan 8.270 nan 0.000 0.479 100 E N -0.699 119.538 120.200 0.061 0.000 2.366 100 E HA 0.140 4.490 4.350 0.000 0.000 0.278 100 E C -1.341 175.313 176.600 0.090 0.000 0.923 100 E CA -0.901 55.538 56.400 0.065 0.000 0.761 100 E CB 0.854 30.594 29.700 0.066 0.000 1.231 100 E HN -0.257 nan 8.360 nan 0.000 0.443 101 N N 2.374 121.120 118.700 0.077 0.000 3.050 101 N HA 0.054 4.794 4.740 0.000 0.000 0.289 101 N C -1.177 174.387 175.510 0.090 0.000 1.209 101 N CA -0.144 52.959 53.050 0.089 0.000 1.154 101 N CB -0.145 38.381 38.487 0.065 0.000 1.444 101 N HN 0.539 nan 8.380 nan 0.000 0.529 102 D N -0.623 119.850 120.400 0.123 0.000 2.447 102 D HA 0.088 4.728 4.640 0.000 0.000 0.265 102 D C 0.968 177.308 176.300 0.066 0.000 1.250 102 D CA -0.295 53.768 54.000 0.106 0.000 1.046 102 D CB 0.565 41.469 40.800 0.174 0.000 1.095 102 D HN -0.010 nan 8.370 nan 0.000 0.555 103 E N -0.686 119.485 120.200 -0.048 0.000 2.209 103 E HA -0.130 4.220 4.350 0.000 0.000 0.196 103 E C 1.876 178.370 176.600 -0.177 0.000 0.993 103 E CA 0.803 57.106 56.400 -0.163 0.000 0.819 103 E CB -0.409 29.105 29.700 -0.309 0.000 0.745 103 E HN 0.531 nan 8.360 nan 0.000 0.477 104 F N 0.051 120.054 119.950 0.088 0.000 2.146 104 F HA -0.204 4.323 4.527 0.000 0.000 0.298 104 F C 2.662 178.551 175.800 0.148 0.000 1.096 104 F CA 0.819 58.883 58.000 0.107 0.000 1.275 104 F CB -0.463 38.604 39.000 0.111 0.000 1.008 104 F HN 0.063 nan 8.300 nan 0.000 0.480 105 C N 0.260 119.758 119.300 0.331 0.000 2.446 105 C HA -0.126 4.334 4.460 0.000 0.000 0.277 105 C C 2.604 177.726 174.990 0.221 0.000 1.275 105 C CA 0.729 59.934 59.018 0.313 0.000 1.727 105 C CB -0.899 26.997 27.740 0.259 0.000 2.010 105 C HN 0.399 nan 8.230 nan 0.000 0.486 106 K N 1.510 121.994 120.400 0.141 0.000 2.097 106 K HA -0.151 4.169 4.320 0.000 0.000 0.206 106 K C 1.852 178.505 176.600 0.089 0.000 1.049 106 K CA 1.643 57.986 56.287 0.093 0.000 0.933 106 K CB -0.303 32.226 32.500 0.047 0.000 0.717 106 K HN 0.676 nan 8.250 nan 0.000 0.442 107 M N -1.770 117.880 119.600 0.083 0.000 2.659 107 M HA 0.208 4.688 4.480 0.000 0.000 0.243 107 M C 0.852 177.222 176.300 0.118 0.000 1.111 107 M CA 1.330 56.675 55.300 0.076 0.000 1.070 107 M CB 0.327 32.951 32.600 0.040 0.000 1.525 107 M HN 0.185 nan 8.290 nan 0.000 0.517 108 G N 1.883 110.783 108.800 0.166 0.000 2.141 108 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 108 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 108 G C 0.125 175.124 174.900 0.164 0.000 0.984 108 G CA -0.094 45.118 45.100 0.187 0.000 0.660 108 G HN 0.585 nan 8.290 nan 0.000 0.525 109 R N 0.180 120.793 120.500 0.188 0.000 3.026 109 R HA 0.325 4.665 4.340 0.000 0.000 0.317 109 R C 1.548 177.942 176.300 0.157 0.000 1.278 109 R CA -0.185 55.989 56.100 0.123 0.000 1.407 109 R CB -0.276 30.143 30.300 0.199 0.000 1.368 109 R HN 0.556 nan 8.270 nan 0.000 0.612 110 Y N 0.336 120.780 120.300 0.239 0.000 2.384 110 Y HA -0.239 4.311 4.550 -0.000 0.000 0.289 110 Y C 1.783 177.778 175.900 0.159 0.000 1.152 110 Y CA 1.200 59.433 58.100 0.223 0.000 1.258 110 Y CB -0.603 38.004 38.460 0.246 0.000 0.979 110 Y HN 0.186 nan 8.280 nan 0.000 0.549 111 N N 1.635 120.313 118.700 -0.037 0.000 2.364 111 N HA -0.166 4.574 4.740 0.000 0.000 0.183 111 N C 1.212 176.789 175.510 0.112 0.000 1.022 111 N CA 1.555 54.623 53.050 0.029 0.000 0.883 111 N CB -0.741 37.633 38.487 -0.188 0.000 0.965 111 N HN 0.562 nan 8.380 nan 0.000 0.438 112 L N 0.177 121.413 121.223 0.023 0.000 2.558 112 L HA 0.136 4.476 4.340 0.000 0.000 0.225 112 L C 1.013 177.611 176.870 -0.453 0.000 1.128 112 L CA -0.242 54.467 54.840 -0.219 0.000 0.868 112 L CB -0.205 41.631 42.059 -0.371 0.000 1.006 112 L HN 0.021 nan 8.230 nan 0.000 0.454 113 S N 1.040 116.680 115.700 -0.100 0.000 2.546 113 S HA 0.045 4.516 4.470 0.000 0.000 0.290 113 S C -1.237 173.348 174.600 -0.024 0.000 1.262 113 S CA -1.082 57.127 58.200 0.016 0.000 1.083 113 S CB 0.807 64.127 63.200 0.200 0.000 0.859 113 S HN -0.004 nan 8.310 nan 0.000 0.495 114 P HA -0.083 nan 4.420 nan 0.000 0.216 114 P C 0.885 178.217 177.300 0.053 0.000 1.150 114 P CA 1.084 64.174 63.100 -0.016 0.000 0.843 114 P CB 0.034 31.744 31.700 0.017 0.000 0.787 115 S N -1.835 113.915 115.700 0.084 0.000 2.573 115 S HA 0.176 4.646 4.470 0.000 0.000 0.244 115 S C 0.463 175.131 174.600 0.113 0.000 0.984 115 S CA -0.663 57.594 58.200 0.094 0.000 1.001 115 S CB -1.220 62.034 63.200 0.090 0.000 0.788 115 S HN 0.041 nan 8.310 nan 0.000 0.456 116 I N 2.185 122.828 120.570 0.123 0.000 2.692 116 I HA 0.283 4.453 4.170 0.000 0.000 0.284 116 I C -0.084 176.135 176.117 0.170 0.000 1.159 116 I CA -0.766 60.619 61.300 0.143 0.000 1.423 116 I CB 0.512 38.608 38.000 0.160 0.000 1.380 116 I HN 0.405 nan 8.210 nan 0.000 0.580 117 F N 8.299 128.263 119.950 0.025 0.000 2.396 117 F HA 0.427 4.954 4.527 -0.000 0.000 0.343 117 F C -1.311 174.547 175.800 0.096 0.000 1.104 117 F CA -0.329 57.693 58.000 0.036 0.000 1.161 117 F CB 0.772 39.752 39.000 -0.034 0.000 1.146 117 F HN 0.349 nan 8.300 nan 0.000 0.522 118 F N 6.429 125.916 119.950 -0.772 0.000 2.617 118 F HA 0.374 4.901 4.527 0.000 0.000 0.325 118 F C -0.688 174.719 175.800 -0.655 0.000 1.179 118 F CA -1.072 56.621 58.000 -0.511 0.000 0.965 118 F CB 0.548 39.348 39.000 -0.333 0.000 1.232 118 F HN 0.568 nan 8.300 nan 0.000 0.461 119 C N 5.137 124.021 119.300 -0.693 0.000 2.437 119 C HA 0.374 4.834 4.460 0.000 0.000 0.399 119 C C 1.352 176.263 174.990 -0.132 0.000 1.478 119 C CA 0.872 59.690 59.018 -0.334 0.000 1.538 119 C CB -0.849 26.757 27.740 -0.224 0.000 2.506 119 C HN 1.351 nan 8.230 nan 0.000 0.603 120 A N 2.961 125.720 122.820 -0.102 0.000 2.899 120 A HA -0.179 4.141 4.320 0.000 0.000 0.257 120 A C 0.413 177.900 177.584 -0.161 0.000 1.335 120 A CA 1.466 53.471 52.037 -0.055 0.000 0.924 120 A CB -2.172 16.906 19.000 0.131 0.000 1.105 120 A HN 0.917 nan 8.150 nan 0.000 0.765 121 T N 2.737 117.165 114.554 -0.211 0.000 2.809 121 T HA 0.546 4.896 4.350 0.000 0.000 0.296 121 T C -2.498 171.992 174.700 -0.349 0.000 1.015 121 T CA -0.823 61.060 62.100 -0.361 0.000 0.954 121 T CB 2.038 70.656 68.868 -0.416 0.000 0.950 121 T HN 0.338 nan 8.240 nan 0.000 0.450 122 P HA 0.036 nan 4.420 nan 0.000 0.263 122 P C -2.237 175.026 177.300 -0.062 0.000 1.168 122 P CA -0.729 62.254 63.100 -0.195 0.000 0.759 122 P CB 0.276 31.877 31.700 -0.165 0.000 0.782 123 P HA 0.176 nan 4.420 nan 0.000 0.254 123 P C -0.681 176.592 177.300 -0.044 0.000 1.620 123 P CA 0.031 63.109 63.100 -0.037 0.000 1.050 123 P CB 0.371 32.078 31.700 0.011 0.000 1.539 124 D N 1.028 121.349 120.400 -0.131 0.000 2.280 124 D HA 0.147 4.787 4.640 0.000 0.000 0.243 124 D C 0.139 176.370 176.300 -0.114 0.000 1.129 124 D CA 0.042 53.935 54.000 -0.177 0.000 0.848 124 D CB 1.103 41.495 40.800 -0.679 0.000 1.107 124 D HN 0.021 nan 8.370 nan 0.000 0.471 125 D N 1.156 121.600 120.400 0.074 0.000 2.455 125 D HA 0.206 4.846 4.640 0.000 0.000 0.241 125 D C 0.997 177.368 176.300 0.118 0.000 1.138 125 D CA 0.134 54.190 54.000 0.093 0.000 0.877 125 D CB 1.224 42.123 40.800 0.165 0.000 1.187 125 D HN 0.350 nan 8.370 nan 0.000 0.451 126 G N 0.791 109.594 108.800 0.005 0.000 2.494 126 G HA2 0.107 4.067 3.960 0.000 0.000 0.270 126 G HA3 0.107 4.067 3.960 0.000 0.000 0.270 126 G C 0.477 175.259 174.900 -0.196 0.000 1.423 126 G CA -0.592 44.468 45.100 -0.068 0.000 1.055 126 G HN 0.684 nan 8.290 nan 0.000 0.536 127 N N -1.045 117.435 118.700 -0.367 0.000 2.351 127 N HA 0.121 4.861 4.740 0.000 0.000 0.254 127 N C -0.146 175.209 175.510 -0.259 0.000 1.241 127 N CA -0.310 52.430 53.050 -0.517 0.000 0.883 127 N CB 0.567 38.434 38.487 -1.033 0.000 1.202 127 N HN 0.170 nan 8.380 nan 0.000 0.512 128 L N 2.467 123.590 121.223 -0.167 0.000 2.399 128 L HA 0.301 4.641 4.340 0.000 0.000 0.257 128 L C -0.265 176.531 176.870 -0.123 0.000 1.236 128 L CA -0.379 54.390 54.840 -0.118 0.000 1.144 128 L CB -0.482 41.536 42.059 -0.068 0.000 1.379 128 L HN 0.551 nan 8.230 nan 0.000 0.414 129 C N -0.658 118.570 119.300 -0.120 0.000 3.276 129 C HA 0.488 4.948 4.460 0.000 0.000 0.370 129 C C 1.339 176.255 174.990 -0.123 0.000 1.624 129 C CA -0.990 57.968 59.018 -0.100 0.000 1.179 129 C CB 1.789 29.484 27.740 -0.075 0.000 1.909 129 C HN 0.476 nan 8.230 nan 0.000 0.434 130 R N 0.089 120.517 120.500 -0.119 0.000 2.057 130 R HA 0.313 4.653 4.340 0.000 0.000 0.224 130 R C -0.407 175.523 176.300 -0.617 0.000 1.136 130 R CA 1.223 57.112 56.100 -0.352 0.000 0.968 130 R CB -0.506 29.643 30.300 -0.252 0.000 0.863 130 R HN 0.718 nan 8.270 nan 0.000 0.433 131 F N -0.396 119.589 119.950 0.059 0.000 2.520 131 F HA 0.369 4.896 4.527 0.000 0.000 0.322 131 F C -0.537 175.356 175.800 0.155 0.000 1.103 131 F CA -1.250 56.801 58.000 0.086 0.000 0.926 131 F CB 1.612 40.646 39.000 0.057 0.000 1.154 131 F HN -0.134 nan 8.300 nan 0.000 0.453 132 Y N 3.516 123.908 120.300 0.154 0.000 2.470 132 Y HA 0.473 5.023 4.550 0.000 0.000 0.341 132 Y C -1.207 174.754 175.900 0.101 0.000 1.021 132 Y CA -1.450 56.710 58.100 0.100 0.000 1.025 132 Y CB 1.628 40.112 38.460 0.040 0.000 1.266 132 Y HN 0.637 nan 8.280 nan 0.000 0.448 133 K N 3.822 123.865 120.400 -0.594 0.000 2.156 133 K HA 0.668 4.988 4.320 0.000 0.000 0.254 133 K C -1.814 174.375 176.600 -0.685 0.000 0.950 133 K CA -0.680 55.342 56.287 -0.440 0.000 0.849 133 K CB 2.222 34.568 32.500 -0.256 0.000 1.100 133 K HN 0.836 nan 8.250 nan 0.000 0.434 134 H N 0.001 118.816 119.070 -0.424 0.000 3.017 134 H HA 0.221 4.777 4.556 0.000 0.000 0.346 134 H C -1.398 173.828 175.328 -0.170 0.000 1.286 134 H CA -0.771 55.094 56.048 -0.305 0.000 1.120 134 H CB 1.759 31.507 29.762 -0.022 0.000 1.860 134 H HN 0.794 nan 8.280 nan 0.000 0.542 135 N N 1.528 119.929 118.700 -0.499 0.000 2.447 135 N HA 0.006 4.746 4.740 0.000 0.000 0.263 135 N C 0.765 176.255 175.510 -0.033 0.000 1.226 135 N CA 0.748 53.654 53.050 -0.241 0.000 0.906 135 N CB 1.138 39.482 38.487 -0.238 0.000 1.060 135 N HN 0.724 nan 8.380 nan 0.000 0.468 136 A N 4.343 127.156 122.820 -0.011 0.000 1.978 136 A HA -0.136 4.184 4.320 0.000 0.000 0.220 136 A C 2.052 179.678 177.584 0.070 0.000 1.170 136 A CA 1.871 53.929 52.037 0.035 0.000 0.636 136 A CB -0.584 18.448 19.000 0.053 0.000 0.810 136 A HN 0.813 nan 8.150 nan 0.000 0.448 137 A N -1.960 120.836 122.820 -0.041 0.000 2.119 137 A HA 0.192 4.512 4.320 0.000 0.000 0.217 137 A C 1.191 178.360 177.584 -0.692 0.000 1.153 137 A CA 0.753 52.586 52.037 -0.340 0.000 0.692 137 A CB -0.499 18.277 19.000 -0.374 0.000 0.799 137 A HN 0.458 nan 8.150 nan 0.000 0.458 138 F N -1.179 118.618 119.950 -0.254 0.000 2.684 138 F HA 0.265 4.792 4.527 -0.000 0.000 0.298 138 F C 0.062 175.758 175.800 -0.174 0.000 1.120 138 F CA -0.542 57.318 58.000 -0.234 0.000 1.332 138 F CB 0.433 39.401 39.000 -0.053 0.000 0.986 138 F HN 0.003 nan 8.300 nan 0.000 0.524 139 C N 0.478 119.643 119.300 -0.226 0.000 2.322 139 C HA 0.528 4.988 4.460 0.000 0.000 0.324 139 C C -0.658 174.200 174.990 -0.220 0.000 1.249 139 C CA -1.011 57.978 59.018 -0.049 0.000 1.453 139 C CB -0.627 27.133 27.740 0.034 0.000 2.145 139 C HN 0.232 nan 8.230 nan 0.000 0.466 140 Y N 1.577 121.948 120.300 0.118 0.000 2.335 140 Y HA 0.408 4.958 4.550 0.000 0.000 0.338 140 Y C 0.531 176.494 175.900 0.105 0.000 0.977 140 Y CA -0.693 57.489 58.100 0.135 0.000 1.114 140 Y CB 0.820 39.400 38.460 0.200 0.000 1.182 140 Y HN 0.533 nan 8.280 nan 0.000 0.463 141 K N 3.717 124.230 120.400 0.188 0.000 2.451 141 K HA 0.216 4.536 4.320 0.000 0.000 0.280 141 K C -0.957 175.695 176.600 0.087 0.000 1.020 141 K CA -0.060 56.286 56.287 0.100 0.000 1.008 141 K CB 0.337 32.874 32.500 0.061 0.000 0.917 141 K HN 0.721 nan 8.250 nan 0.000 0.478 142 L N 6.753 127.986 121.223 0.017 0.000 2.312 142 L HA 0.353 4.693 4.340 0.000 0.000 0.281 142 L C -1.955 174.877 176.870 -0.063 0.000 1.070 142 L CA -2.341 52.477 54.840 -0.037 0.000 0.805 142 L CB 1.289 43.270 42.059 -0.129 0.000 1.174 142 L HN 0.599 nan 8.230 nan 0.000 0.434 143 P HA 0.086 nan 4.420 nan 0.000 0.272 143 P C -0.185 177.063 177.300 -0.087 0.000 1.230 143 P CA -0.402 62.666 63.100 -0.052 0.000 0.788 143 P CB 0.664 32.340 31.700 -0.039 0.000 0.949 144 D N 0.537 120.893 120.400 -0.074 0.000 2.182 144 D HA -0.148 4.492 4.640 0.000 0.000 0.201 144 D C 1.169 177.416 176.300 -0.088 0.000 0.986 144 D CA 1.284 55.233 54.000 -0.085 0.000 0.847 144 D CB -0.513 40.253 40.800 -0.056 0.000 0.942 144 D HN 0.469 nan 8.370 nan 0.000 0.467 145 N N 0.430 119.088 118.700 -0.070 0.000 2.370 145 N HA -0.043 4.697 4.740 0.000 0.000 0.198 145 N C -0.436 175.029 175.510 -0.075 0.000 1.156 145 N CA 0.038 53.050 53.050 -0.063 0.000 0.839 145 N CB 0.256 38.716 38.487 -0.045 0.000 0.989 145 N HN -0.065 nan 8.380 nan 0.000 0.468 146 V N 1.370 121.222 119.914 -0.103 0.000 2.448 146 V HA 0.307 4.427 4.120 0.000 0.000 0.295 146 V C 0.489 176.482 176.094 -0.169 0.000 1.025 146 V CA -0.844 61.388 62.300 -0.112 0.000 0.859 146 V CB 1.389 33.150 31.823 -0.103 0.000 0.988 146 V HN 0.376 nan 8.190 nan 0.000 0.431 147 T N 1.005 115.479 114.554 -0.133 0.000 2.849 147 T HA 0.361 4.711 4.350 0.000 0.000 0.284 147 T C 1.013 175.617 174.700 -0.160 0.000 1.004 147 T CA -0.054 61.955 62.100 -0.151 0.000 1.021 147 T CB 0.560 69.404 68.868 -0.041 0.000 1.013 147 T HN 0.278 nan 8.240 nan 0.000 0.527 148 F N 0.427 120.285 119.950 -0.153 0.000 2.126 148 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 148 F C 2.790 178.553 175.800 -0.062 0.000 1.096 148 F CA 1.683 59.573 58.000 -0.183 0.000 1.255 148 F CB -0.336 38.357 39.000 -0.513 0.000 0.997 148 F HN 0.710 nan 8.300 nan 0.000 0.479 149 E N -0.097 120.200 120.200 0.161 0.000 2.106 149 E HA -0.208 4.142 4.350 0.000 0.000 0.192 149 E C 2.029 178.655 176.600 0.043 0.000 0.984 149 E CA 1.186 57.648 56.400 0.104 0.000 0.806 149 E CB -0.219 29.532 29.700 0.084 0.000 0.750 149 E HN 0.543 nan 8.360 nan 0.000 0.458 150 E N 0.046 120.251 120.200 0.009 0.000 2.106 150 E HA -0.131 4.219 4.350 0.000 0.000 0.192 150 E C 2.189 178.766 176.600 -0.039 0.000 0.984 150 E CA 0.808 57.190 56.400 -0.030 0.000 0.806 150 E CB -0.156 29.513 29.700 -0.052 0.000 0.750 150 E HN 0.294 nan 8.360 nan 0.000 0.458 151 G N 1.181 109.974 108.800 -0.013 0.000 2.440 151 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 151 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 151 G C 1.661 176.592 174.900 0.051 0.000 1.154 151 G CA 0.875 45.985 45.100 0.017 0.000 0.767 151 G HN 0.348 nan 8.290 nan 0.000 0.552 152 A N 0.264 123.126 122.820 0.070 0.000 2.015 152 A HA 0.217 4.537 4.320 0.000 0.000 0.219 152 A C 2.301 179.894 177.584 0.015 0.000 1.163 152 A CA 0.849 52.926 52.037 0.067 0.000 0.646 152 A CB -0.262 18.779 19.000 0.069 0.000 0.806 152 A HN 0.356 nan 8.150 nan 0.000 0.448 153 L N -0.428 120.783 121.223 -0.020 0.000 2.478 153 L HA -0.003 4.337 4.340 0.000 0.000 0.223 153 L C 1.989 178.775 176.870 -0.140 0.000 1.140 153 L CA 0.212 55.019 54.840 -0.054 0.000 0.842 153 L CB -0.330 41.702 42.059 -0.045 0.000 0.953 153 L HN 0.375 nan 8.230 nan 0.000 0.452 154 I N -0.421 120.017 120.570 -0.219 0.000 2.361 154 I HA -0.258 3.912 4.170 0.000 0.000 0.251 154 I C 2.687 178.406 176.117 -0.663 0.000 1.133 154 I CA 0.978 61.975 61.300 -0.504 0.000 1.413 154 I CB -0.231 37.330 38.000 -0.731 0.000 1.073 154 I HN 0.339 nan 8.210 nan 0.000 0.424 155 E N 1.751 121.763 120.200 -0.314 0.000 2.023 155 E HA -0.197 4.153 4.350 0.000 0.000 0.196 155 E C -0.495 176.069 176.600 -0.061 0.000 1.003 155 E CA 1.917 58.256 56.400 -0.102 0.000 0.809 155 E CB -1.241 28.606 29.700 0.246 0.000 0.755 155 E HN 0.290 nan 8.360 nan 0.000 0.449 156 P HA -0.131 nan 4.420 nan 0.000 0.219 156 P C 1.893 179.185 177.300 -0.013 0.000 1.150 156 P CA 0.814 63.947 63.100 0.055 0.000 0.814 156 P CB -0.128 31.605 31.700 0.054 0.000 0.787 157 L N 0.469 121.623 121.223 -0.116 0.000 2.083 157 L HA -0.067 4.273 4.340 0.000 0.000 0.209 157 L C 2.296 179.077 176.870 -0.148 0.000 1.083 157 L CA 1.922 56.682 54.840 -0.134 0.000 0.752 157 L CB -1.428 40.515 42.059 -0.194 0.000 0.899 157 L HN -0.156 nan 8.230 nan 0.000 0.433 158 S N -1.261 114.266 115.700 -0.289 0.000 2.419 158 S HA -0.125 4.345 4.470 0.000 0.000 0.233 158 S C 1.962 176.618 174.600 0.093 0.000 1.016 158 S CA 1.188 59.227 58.200 -0.268 0.000 0.974 158 S CB -0.354 62.381 63.200 -0.775 0.000 0.786 158 S HN 0.354 nan 8.310 nan 0.000 0.492 159 V N 1.564 121.595 119.914 0.195 0.000 2.427 159 V HA -0.125 3.995 4.120 0.000 0.000 0.248 159 V C 2.581 178.787 176.094 0.187 0.000 1.051 159 V CA 1.925 64.402 62.300 0.296 0.000 1.048 159 V CB -1.355 30.610 31.823 0.238 0.000 0.666 159 V HN 0.582 nan 8.190 nan 0.000 0.456 160 G N -0.336 108.526 108.800 0.102 0.000 2.403 160 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 160 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 160 G C 1.570 176.510 174.900 0.066 0.000 1.154 160 G CA 0.721 45.862 45.100 0.067 0.000 0.784 160 G HN 0.468 nan 8.290 nan 0.000 0.538 161 I N -0.061 120.545 120.570 0.059 0.000 2.179 161 I HA -0.178 3.992 4.170 0.000 0.000 0.242 161 I C 2.525 178.716 176.117 0.124 0.000 1.088 161 I CA 1.460 62.795 61.300 0.058 0.000 1.357 161 I CB -0.348 37.663 38.000 0.017 0.000 1.051 161 I HN 0.175 nan 8.210 nan 0.000 0.409 162 H N 1.121 120.241 119.070 0.083 0.000 2.353 162 H HA -0.108 4.448 4.556 0.000 0.000 0.300 162 H C 2.146 177.519 175.328 0.075 0.000 1.090 162 H CA 1.695 57.805 56.048 0.104 0.000 1.327 162 H CB -0.027 29.836 29.762 0.169 0.000 1.383 162 H HN 0.301 nan 8.280 nan 0.000 0.508 163 A N -0.478 122.391 122.820 0.082 0.000 1.877 163 A HA -0.172 4.148 4.320 0.000 0.000 0.216 163 A C 2.759 180.333 177.584 -0.016 0.000 1.186 163 A CA 1.487 53.528 52.037 0.006 0.000 0.620 163 A CB -1.181 17.851 19.000 0.054 0.000 0.822 163 A HN 0.623 nan 8.150 nan 0.000 0.443 164 C N -1.149 118.159 119.300 0.013 0.000 2.435 164 C HA -0.029 4.431 4.460 0.000 0.000 0.279 164 C C 2.874 177.866 174.990 0.003 0.000 1.321 164 C CA 0.934 59.962 59.018 0.016 0.000 1.752 164 C CB -1.342 26.413 27.740 0.025 0.000 1.959 164 C HN 0.584 nan 8.230 nan 0.000 0.500 165 R N 0.467 120.959 120.500 -0.014 0.000 2.062 165 R HA -0.057 4.283 4.340 0.000 0.000 0.231 165 R C 2.517 178.785 176.300 -0.054 0.000 1.136 165 R CA 1.128 57.215 56.100 -0.021 0.000 0.948 165 R CB -0.276 30.019 30.300 -0.008 0.000 0.845 165 R HN 0.530 nan 8.270 nan 0.000 0.430 166 R N -0.332 120.088 120.500 -0.133 0.000 2.120 166 R HA -0.082 4.258 4.340 0.000 0.000 0.234 166 R C 2.149 178.419 176.300 -0.051 0.000 1.123 166 R CA 1.377 57.401 56.100 -0.126 0.000 0.975 166 R CB -0.363 29.809 30.300 -0.213 0.000 0.866 166 R HN 0.341 nan 8.270 nan 0.000 0.446 167 G N -0.443 108.339 108.800 -0.029 0.000 2.712 167 G HA2 0.064 4.024 3.960 0.000 0.000 0.212 167 G HA3 0.064 4.024 3.960 0.000 0.000 0.212 167 G C 0.901 175.823 174.900 0.037 0.000 1.142 167 G CA 0.496 45.598 45.100 0.002 0.000 0.789 167 G HN 0.466 nan 8.290 nan 0.000 0.535 168 G N -0.713 108.112 108.800 0.041 0.000 2.160 168 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 168 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 168 G C 0.281 175.264 174.900 0.139 0.000 1.022 168 G CA 0.038 45.183 45.100 0.075 0.000 0.741 168 G HN 0.701 nan 8.290 nan 0.000 0.508 169 V N 0.456 120.445 119.914 0.125 0.000 2.617 169 V HA 0.525 4.645 4.120 0.000 0.000 0.304 169 V C 0.974 177.061 176.094 -0.011 0.000 1.040 169 V CA 1.490 63.895 62.300 0.176 0.000 1.149 169 V CB 1.169 33.055 31.823 0.106 0.000 0.914 169 V HN 0.674 nan 8.190 nan 0.000 0.487 170 T N 4.093 118.491 114.554 -0.260 0.000 2.671 170 T HA 0.437 4.787 4.350 0.000 0.000 0.300 170 T C -0.917 173.568 174.700 -0.358 0.000 1.238 170 T CA -0.832 61.076 62.100 -0.319 0.000 1.020 170 T CB 1.063 69.741 68.868 -0.316 0.000 1.503 170 T HN 0.506 nan 8.240 nan 0.000 0.497 171 L N 2.476 123.568 121.223 -0.218 0.000 2.706 171 L HA 0.336 4.676 4.340 0.000 0.000 0.282 171 L C 1.546 178.342 176.870 -0.123 0.000 1.219 171 L CA 2.528 57.288 54.840 -0.134 0.000 0.935 171 L CB -0.346 41.660 42.059 -0.088 0.000 1.204 171 L HN 1.103 nan 8.230 nan 0.000 0.491 172 G N 2.158 110.934 108.800 -0.040 0.000 2.205 172 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 172 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 172 G C 0.557 175.523 174.900 0.109 0.000 0.980 172 G CA 0.448 45.561 45.100 0.021 0.000 0.632 172 G HN 0.854 nan 8.290 nan 0.000 0.533 173 H N 0.922 119.994 119.070 0.003 0.000 2.852 173 H HA 0.327 4.883 4.556 0.000 0.000 0.362 173 H C 0.152 175.482 175.328 0.004 0.000 1.122 173 H CA 0.049 56.099 56.048 0.004 0.000 1.419 173 H CB 0.499 30.263 29.762 0.003 0.000 1.401 173 H HN -0.047 nan 8.280 nan 0.000 0.609 174 K N 2.869 123.322 120.400 0.088 0.000 2.293 174 K HA 0.291 4.611 4.320 0.000 0.000 0.267 174 K C -1.063 175.538 176.600 0.002 0.000 1.010 174 K CA -0.536 55.770 56.287 0.032 0.000 0.875 174 K CB 1.792 34.296 32.500 0.007 0.000 1.106 174 K HN 0.221 nan 8.250 nan 0.000 0.450 175 V N 3.911 123.838 119.914 0.021 0.000 2.555 175 V HA 0.374 4.494 4.120 0.000 0.000 0.302 175 V C -0.530 175.568 176.094 0.008 0.000 1.038 175 V CA -1.154 61.152 62.300 0.011 0.000 0.887 175 V CB 1.886 33.731 31.823 0.035 0.000 0.991 175 V HN 0.553 nan 8.190 nan 0.000 0.434 176 L N 6.150 127.373 121.223 0.001 0.000 2.307 176 L HA 0.749 5.089 4.340 0.000 0.000 0.284 176 L C -0.622 176.251 176.870 0.006 0.000 1.023 176 L CA 0.075 54.917 54.840 0.004 0.000 0.810 176 L CB 1.719 43.779 42.059 0.002 0.000 1.231 176 L HN 0.430 nan 8.230 nan 0.000 0.423 177 V N 4.739 124.658 119.914 0.008 0.000 2.376 177 V HA 0.296 4.416 4.120 0.000 0.000 0.287 177 V C -0.486 175.614 176.094 0.009 0.000 1.015 177 V CA -0.570 61.736 62.300 0.010 0.000 0.834 177 V CB 1.238 33.069 31.823 0.013 0.000 1.001 177 V HN 0.900 nan 8.190 nan 0.000 0.428 178 C N 4.385 123.690 119.300 0.008 0.000 2.349 178 C HA 0.789 5.249 4.460 0.000 0.000 0.348 178 C C 0.944 175.939 174.990 0.009 0.000 1.223 178 C CA -0.187 58.834 59.018 0.007 0.000 1.746 178 C CB -0.855 26.887 27.740 0.003 0.000 2.360 178 C HN 1.326 nan 8.230 nan 0.000 0.533 179 G N 2.584 111.389 108.800 0.008 0.000 3.363 179 G HA2 0.359 4.319 3.960 0.000 0.000 0.685 179 G HA3 0.359 4.319 3.960 0.000 0.000 0.685 179 G C -0.142 174.764 174.900 0.010 0.000 1.199 179 G CA -0.198 44.908 45.100 0.010 0.000 0.946 179 G HN 1.313 nan 8.290 nan 0.000 0.558 180 A N 1.595 124.418 122.820 0.006 0.000 2.577 180 A HA 0.747 5.067 4.320 0.000 0.000 0.280 180 A C 1.511 179.096 177.584 0.001 0.000 1.331 180 A CA 1.207 53.246 52.037 0.003 0.000 0.935 180 A CB -0.177 18.822 19.000 -0.000 0.000 1.082 180 A HN 2.113 nan 8.150 nan 0.000 0.525 181 G N 0.222 109.025 108.800 0.006 0.000 2.588 181 G HA2 0.383 4.343 3.960 0.000 0.000 0.278 181 G HA3 0.383 4.343 3.960 0.000 0.000 0.278 181 G C -0.763 174.146 174.900 0.015 0.000 1.307 181 G CA -0.637 44.465 45.100 0.004 0.000 1.016 181 G HN 0.117 nan 8.290 nan 0.000 0.503 182 P HA -0.108 nan 4.420 nan 0.000 0.218 182 P C 1.804 179.131 177.300 0.045 0.000 1.148 182 P CA 0.823 63.945 63.100 0.036 0.000 0.822 182 P CB 0.171 31.906 31.700 0.058 0.000 0.784 183 I N 0.198 120.801 120.570 0.055 0.000 2.252 183 I HA -0.088 4.082 4.170 0.000 0.000 0.245 183 I C 2.691 178.832 176.117 0.042 0.000 1.102 183 I CA 1.757 63.091 61.300 0.058 0.000 1.385 183 I CB -2.167 35.872 38.000 0.066 0.000 1.064 183 I HN 0.016 nan 8.210 nan 0.000 0.414 184 G N 0.577 109.396 108.800 0.032 0.000 2.432 184 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 184 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 184 G C 1.623 176.534 174.900 0.019 0.000 1.135 184 G CA 0.375 45.489 45.100 0.024 0.000 0.767 184 G HN 0.130 nan 8.290 nan 0.000 0.550 185 M N 1.078 120.688 119.600 0.017 0.000 2.099 185 M HA -0.048 4.432 4.480 0.000 0.000 0.262 185 M C 2.968 179.273 176.300 0.009 0.000 1.067 185 M CA 1.288 56.595 55.300 0.010 0.000 1.124 185 M CB -1.299 31.306 32.600 0.008 0.000 1.353 185 M HN 0.268 nan 8.290 nan 0.000 0.410 186 V N -2.775 117.147 119.914 0.013 0.000 2.427 186 V HA -0.159 3.961 4.120 0.000 0.000 0.248 186 V C 2.163 178.262 176.094 0.009 0.000 1.051 186 V CA 2.094 64.397 62.300 0.005 0.000 1.048 186 V CB -1.896 29.931 31.823 0.007 0.000 0.666 186 V HN 0.331 nan 8.190 nan 0.000 0.456 187 T N 1.457 116.023 114.554 0.020 0.000 2.746 187 T HA -0.132 4.218 4.350 0.000 0.000 0.267 187 T C 1.834 176.543 174.700 0.016 0.000 1.039 187 T CA 2.162 64.275 62.100 0.022 0.000 1.142 187 T CB -0.415 68.470 68.868 0.028 0.000 0.866 187 T HN 0.512 nan 8.240 nan 0.000 0.444 188 L N 1.141 122.371 121.223 0.012 0.000 1.994 188 L HA 0.009 4.349 4.340 0.000 0.000 0.208 188 L C 2.165 179.038 176.870 0.005 0.000 1.071 188 L CA 1.689 56.534 54.840 0.010 0.000 0.745 188 L CB -0.865 41.198 42.059 0.007 0.000 0.892 188 L HN 0.234 nan 8.230 nan 0.000 0.431 189 L N -1.267 119.956 121.223 -0.001 0.000 2.042 189 L HA -0.230 4.110 4.340 0.000 0.000 0.210 189 L C 2.471 179.335 176.870 -0.010 0.000 1.076 189 L CA 1.323 56.159 54.840 -0.008 0.000 0.749 189 L CB -0.740 41.310 42.059 -0.015 0.000 0.893 189 L HN 0.189 nan 8.230 nan 0.000 0.432 190 V N -0.072 119.837 119.914 -0.008 0.000 2.358 190 V HA -0.253 3.867 4.120 0.000 0.000 0.246 190 V C 2.754 178.848 176.094 0.001 0.000 1.047 190 V CA 1.696 63.992 62.300 -0.008 0.000 1.035 190 V CB -0.817 31.004 31.823 -0.004 0.000 0.658 190 V HN 0.473 nan 8.190 nan 0.000 0.452 191 A N -0.282 122.544 122.820 0.010 0.000 1.908 191 A HA -0.223 4.097 4.320 0.000 0.000 0.218 191 A C 2.312 179.904 177.584 0.013 0.000 1.181 191 A CA 1.772 53.820 52.037 0.019 0.000 0.627 191 A CB -0.394 18.622 19.000 0.028 0.000 0.818 191 A HN 0.458 nan 8.150 nan 0.000 0.445 192 K N -0.394 120.010 120.400 0.007 0.000 2.057 192 K HA -0.030 4.290 4.320 0.000 0.000 0.206 192 K C 2.273 178.871 176.600 -0.004 0.000 1.050 192 K CA 1.182 57.471 56.287 0.003 0.000 0.935 192 K CB -0.550 31.950 32.500 0.001 0.000 0.715 192 K HN 0.444 nan 8.250 nan 0.000 0.439 193 A N 1.224 124.039 122.820 -0.009 0.000 2.019 193 A HA -0.097 4.223 4.320 0.000 0.000 0.219 193 A C 2.006 179.581 177.584 -0.015 0.000 1.164 193 A CA 1.288 53.316 52.037 -0.014 0.000 0.644 193 A CB -0.413 18.575 19.000 -0.020 0.000 0.805 193 A HN 0.219 nan 8.150 nan 0.000 0.449 194 M N -1.495 118.098 119.600 -0.012 0.000 2.561 194 M HA 0.162 4.642 4.480 0.000 0.000 0.238 194 M C 1.267 177.550 176.300 -0.028 0.000 1.131 194 M CA 0.817 56.106 55.300 -0.018 0.000 1.046 194 M CB 0.278 32.870 32.600 -0.013 0.000 1.532 194 M HN 0.627 nan 8.290 nan 0.000 0.497 195 G N 0.669 109.457 108.800 -0.019 0.000 2.148 195 G HA2 -0.146 3.814 3.960 0.000 0.000 0.203 195 G HA3 -0.146 3.814 3.960 0.000 0.000 0.203 195 G C 0.119 175.012 174.900 -0.013 0.000 0.993 195 G CA -0.115 44.971 45.100 -0.023 0.000 0.661 195 G HN 0.650 nan 8.290 nan 0.000 0.518 196 A N 0.193 123.018 122.820 0.008 0.000 2.488 196 A HA 0.764 5.084 4.320 0.000 0.000 0.249 196 A C 1.692 179.296 177.584 0.032 0.000 1.083 196 A CA 1.074 53.136 52.037 0.042 0.000 0.768 196 A CB 0.531 19.566 19.000 0.058 0.000 1.017 196 A HN 1.765 nan 8.150 nan 0.000 0.496 197 A N 2.146 124.991 122.820 0.043 0.000 1.898 197 A HA 0.063 4.383 4.320 0.000 0.000 0.216 197 A C 1.001 178.601 177.584 0.026 0.000 1.181 197 A CA 1.230 53.285 52.037 0.030 0.000 0.620 197 A CB -0.086 18.934 19.000 0.034 0.000 0.819 197 A HN 0.833 nan 8.150 nan 0.000 0.442 198 Q N -0.805 119.014 119.800 0.032 0.000 2.289 198 Q HA 0.538 4.878 4.340 0.000 0.000 0.270 198 Q C -1.958 174.057 176.000 0.025 0.000 1.038 198 Q CA -0.478 55.339 55.803 0.023 0.000 0.812 198 Q CB 2.652 31.402 28.738 0.019 0.000 1.300 198 Q HN 0.082 nan 8.270 nan 0.000 0.427 199 V N 2.092 122.018 119.914 0.019 0.000 2.409 199 V HA 0.412 4.532 4.120 0.000 0.000 0.291 199 V C -0.600 175.502 176.094 0.012 0.000 1.020 199 V CA -0.761 61.549 62.300 0.017 0.000 0.848 199 V CB 1.860 33.693 31.823 0.017 0.000 0.990 199 V HN 0.562 nan 8.190 nan 0.000 0.430 200 V N 7.011 126.931 119.914 0.011 0.000 2.417 200 V HA 0.671 4.791 4.120 0.000 0.000 0.291 200 V C -0.542 175.557 176.094 0.008 0.000 1.024 200 V CA -0.130 62.175 62.300 0.009 0.000 0.861 200 V CB 1.908 33.736 31.823 0.008 0.000 0.985 200 V HN 0.631 nan 8.190 nan 0.000 0.436 201 V N 6.207 126.125 119.914 0.007 0.000 2.459 201 V HA 0.639 4.759 4.120 0.000 0.000 0.295 201 V C 0.350 176.447 176.094 0.005 0.000 1.029 201 V CA -0.122 62.182 62.300 0.007 0.000 0.874 201 V CB 2.059 33.885 31.823 0.006 0.000 0.985 201 V HN 1.043 nan 8.190 nan 0.000 0.438 202 T N 0.746 115.304 114.554 0.006 0.000 2.918 202 T HA 0.841 5.191 4.350 0.000 0.000 0.286 202 T C -0.947 173.756 174.700 0.004 0.000 1.026 202 T CA -0.606 61.497 62.100 0.005 0.000 1.031 202 T CB 2.262 71.133 68.868 0.006 0.000 1.046 202 T HN 0.771 nan 8.240 nan 0.000 0.479 203 D N -0.141 120.261 120.400 0.003 0.000 2.742 203 D HA 0.254 4.894 4.640 0.000 0.000 0.262 203 D C 0.428 176.728 176.300 0.001 0.000 1.240 203 D CA -0.723 53.278 54.000 0.002 0.000 0.752 203 D CB 0.889 41.689 40.800 -0.000 0.000 1.290 203 D HN 0.486 nan 8.370 nan 0.000 0.420 204 L N 0.182 121.405 121.223 -0.000 0.000 2.209 204 L HA 0.174 4.514 4.340 0.000 0.000 0.207 204 L C 1.109 177.977 176.870 -0.003 0.000 1.094 204 L CA 0.501 55.340 54.840 -0.001 0.000 0.790 204 L CB -0.095 41.964 42.059 -0.000 0.000 0.932 204 L HN 0.250 nan 8.230 nan 0.000 0.447 205 S N -0.080 115.617 115.700 -0.005 0.000 2.452 205 S HA 0.431 4.901 4.470 0.000 0.000 0.284 205 S C 1.016 175.612 174.600 -0.006 0.000 1.171 205 S CA -0.133 58.063 58.200 -0.007 0.000 1.064 205 S CB 1.750 64.943 63.200 -0.011 0.000 0.967 205 S HN 0.235 nan 8.310 nan 0.000 0.484 206 A N 4.683 127.500 122.820 -0.005 0.000 1.969 206 A HA 0.019 4.339 4.320 0.000 0.000 0.218 206 A C 2.138 179.718 177.584 -0.005 0.000 1.169 206 A CA 1.944 53.979 52.037 -0.004 0.000 0.635 206 A CB -1.258 17.740 19.000 -0.003 0.000 0.810 206 A HN 0.813 nan 8.150 nan 0.000 0.445 207 T N -0.106 114.444 114.554 -0.007 0.000 2.746 207 T HA -0.127 4.223 4.350 0.000 0.000 0.267 207 T C 2.032 176.726 174.700 -0.010 0.000 1.039 207 T CA 1.434 63.529 62.100 -0.009 0.000 1.142 207 T CB -0.229 68.632 68.868 -0.011 0.000 0.866 207 T HN 0.507 nan 8.240 nan 0.000 0.444 208 R N 0.643 121.136 120.500 -0.012 0.000 2.115 208 R HA 0.091 4.431 4.340 0.000 0.000 0.230 208 R C 2.428 178.724 176.300 -0.007 0.000 1.111 208 R CA 0.840 56.932 56.100 -0.012 0.000 0.976 208 R CB -0.557 29.734 30.300 -0.014 0.000 0.870 208 R HN 0.387 nan 8.270 nan 0.000 0.445 209 L N 0.067 121.287 121.223 -0.005 0.000 2.093 209 L HA -0.121 4.219 4.340 0.000 0.000 0.208 209 L C 2.670 179.539 176.870 -0.003 0.000 1.085 209 L CA 0.984 55.823 54.840 -0.003 0.000 0.755 209 L CB -0.456 41.602 42.059 -0.002 0.000 0.904 209 L HN 0.183 nan 8.230 nan 0.000 0.435 210 S N -0.171 115.527 115.700 -0.003 0.000 2.368 210 S HA -0.202 4.268 4.470 0.000 0.000 0.225 210 S C 2.174 176.772 174.600 -0.003 0.000 1.030 210 S CA 1.329 59.527 58.200 -0.003 0.000 0.999 210 S CB -0.068 63.130 63.200 -0.003 0.000 0.844 210 S HN 0.187 nan 8.310 nan 0.000 0.459 211 K N 1.296 121.693 120.400 -0.004 0.000 2.097 211 K HA 0.107 4.427 4.320 0.000 0.000 0.205 211 K C 2.180 178.778 176.600 -0.003 0.000 1.050 211 K CA 1.281 57.565 56.287 -0.004 0.000 0.938 211 K CB -0.932 31.564 32.500 -0.006 0.000 0.718 211 K HN 0.394 nan 8.250 nan 0.000 0.442 212 A N 1.719 124.537 122.820 -0.003 0.000 1.908 212 A HA -0.161 4.159 4.320 0.000 0.000 0.218 212 A C 2.122 179.706 177.584 -0.001 0.000 1.181 212 A CA 1.458 53.495 52.037 -0.001 0.000 0.627 212 A CB -0.321 18.679 19.000 0.000 0.000 0.818 212 A HN 0.160 nan 8.150 nan 0.000 0.445 213 K N -0.055 120.344 120.400 -0.001 0.000 2.032 213 K HA -0.162 4.158 4.320 0.000 0.000 0.209 213 K C 1.842 178.441 176.600 -0.002 0.000 1.048 213 K CA 1.751 58.037 56.287 -0.001 0.000 0.927 213 K CB -0.501 31.998 32.500 -0.001 0.000 0.712 213 K HN 0.699 nan 8.250 nan 0.000 0.441 214 E N 0.482 120.681 120.200 -0.002 0.000 2.171 214 E HA -0.194 4.156 4.350 0.000 0.000 0.197 214 E C 1.809 178.406 176.600 -0.004 0.000 0.997 214 E CA 1.434 57.832 56.400 -0.003 0.000 0.810 214 E CB -0.215 29.483 29.700 -0.003 0.000 0.738 214 E HN 0.503 nan 8.360 nan 0.000 0.467 215 I N -4.688 115.880 120.570 -0.003 0.000 3.883 215 I HA 0.370 4.540 4.170 0.000 0.000 0.326 215 I C 1.178 177.293 176.117 -0.004 0.000 1.283 215 I CA 0.489 61.786 61.300 -0.004 0.000 1.161 215 I CB 0.840 38.837 38.000 -0.005 0.000 1.012 215 I HN 0.085 nan 8.210 nan 0.000 0.421 216 G N 1.171 109.970 108.800 -0.002 0.000 2.425 216 G HA2 -0.041 3.919 3.960 0.000 0.000 0.177 216 G HA3 -0.041 3.919 3.960 0.000 0.000 0.177 216 G C 0.444 175.345 174.900 0.001 0.000 0.999 216 G CA -0.243 44.856 45.100 -0.001 0.000 0.723 216 G HN 0.691 nan 8.290 nan 0.000 0.491 217 A N 0.907 123.728 122.820 0.002 0.000 2.548 217 A HA 0.467 4.787 4.320 0.000 0.000 0.247 217 A C 1.215 178.802 177.584 0.004 0.000 1.067 217 A CA 1.004 53.043 52.037 0.004 0.000 0.757 217 A CB 0.193 19.195 19.000 0.003 0.000 0.996 217 A HN 0.238 nan 8.150 nan 0.000 0.504 218 D N 1.402 121.805 120.400 0.006 0.000 2.194 218 D HA 0.073 4.713 4.640 0.000 0.000 0.204 218 D C 0.262 176.565 176.300 0.005 0.000 0.964 218 D CA 1.354 55.358 54.000 0.006 0.000 0.846 218 D CB 0.086 40.891 40.800 0.008 0.000 0.962 218 D HN 0.535 nan 8.370 nan 0.000 0.490 219 L N -0.158 121.068 121.223 0.005 0.000 2.465 219 L HA 0.407 4.747 4.340 0.000 0.000 0.257 219 L C -0.816 176.057 176.870 0.004 0.000 0.988 219 L CA -1.038 53.805 54.840 0.005 0.000 0.827 219 L CB 2.890 44.953 42.059 0.006 0.000 1.397 219 L HN -0.268 nan 8.230 nan 0.000 0.410 220 V N 0.136 120.052 119.914 0.003 0.000 2.925 220 V HA 0.799 4.919 4.120 0.000 0.000 0.311 220 V C -1.442 174.654 176.094 0.003 0.000 1.104 220 V CA -0.830 61.472 62.300 0.003 0.000 0.954 220 V CB 2.308 34.132 31.823 0.002 0.000 1.022 220 V HN 0.588 nan 8.190 nan 0.000 0.427 221 L N 2.572 123.797 121.223 0.003 0.000 2.482 221 L HA 0.545 4.885 4.340 0.000 0.000 0.269 221 L C -0.364 176.507 176.870 0.003 0.000 0.967 221 L CA -0.115 54.727 54.840 0.003 0.000 0.851 221 L CB 1.837 43.899 42.059 0.004 0.000 1.242 221 L HN 1.023 nan 8.230 nan 0.000 0.404 222 Q N 4.430 124.231 119.800 0.002 0.000 2.286 222 Q HA 0.459 4.799 4.340 0.000 0.000 0.257 222 Q C -1.063 174.938 176.000 0.002 0.000 0.941 222 Q CA -0.495 55.308 55.803 0.001 0.000 0.912 222 Q CB 0.936 29.674 28.738 0.000 0.000 1.192 222 Q HN 0.585 nan 8.270 nan 0.000 0.410 223 I N 3.253 123.824 120.570 0.002 0.000 2.412 223 I HA 0.162 4.332 4.170 0.000 0.000 0.296 223 I C 0.749 176.867 176.117 0.002 0.000 0.987 223 I CA -0.024 61.278 61.300 0.003 0.000 1.180 223 I CB 1.196 39.199 38.000 0.004 0.000 1.340 223 I HN 0.898 nan 8.210 nan 0.000 0.455 224 S N 5.829 121.530 115.700 0.002 0.000 3.128 224 S HA 0.332 4.802 4.470 0.000 0.000 0.171 224 S C 0.743 175.344 174.600 0.002 0.000 0.707 224 S CA -0.285 57.916 58.200 0.002 0.000 0.851 224 S CB 0.533 63.733 63.200 0.001 0.000 0.872 224 S HN 0.570 nan 8.310 nan 0.000 0.724 225 K N 1.224 121.625 120.400 0.002 0.000 2.592 225 K HA 0.385 4.705 4.320 0.000 0.000 0.203 225 K C -0.921 175.680 176.600 0.003 0.000 1.070 225 K CA -0.077 56.212 56.287 0.002 0.000 1.062 225 K CB 0.799 33.300 32.500 0.001 0.000 0.814 225 K HN 0.360 nan 8.250 nan 0.000 0.502 226 E N 1.511 121.713 120.200 0.003 0.000 2.409 226 E HA 0.005 4.355 4.350 0.000 0.000 0.257 226 E C 0.276 176.880 176.600 0.007 0.000 1.150 226 E CA -0.007 56.395 56.400 0.003 0.000 0.942 226 E CB 0.563 30.265 29.700 0.003 0.000 0.979 226 E HN 0.171 nan 8.360 nan 0.000 0.447 227 S N 0.760 116.464 115.700 0.007 0.000 2.672 227 S HA 0.285 4.755 4.470 0.000 0.000 0.276 227 S C -1.931 172.690 174.600 0.034 0.000 1.207 227 S CA -1.266 56.944 58.200 0.016 0.000 1.002 227 S CB 1.324 64.527 63.200 0.005 0.000 0.998 227 S HN 0.176 nan 8.310 nan 0.000 0.542 228 P HA -0.123 nan 4.420 nan 0.000 0.216 228 P C 1.249 178.643 177.300 0.157 0.000 1.153 228 P CA 1.377 64.556 63.100 0.133 0.000 0.858 228 P CB -0.031 31.788 31.700 0.198 0.000 0.789 229 Q N -0.334 119.497 119.800 0.052 0.000 2.124 229 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 229 Q C 2.050 178.013 176.000 -0.062 0.000 0.977 229 Q CA 1.497 57.218 55.803 -0.137 0.000 0.850 229 Q CB -0.802 27.763 28.738 -0.287 0.000 0.901 229 Q HN 0.423 nan 8.270 nan 0.000 0.429 230 E N -0.001 120.181 120.200 -0.030 0.000 2.072 230 E HA -0.149 4.201 4.350 0.000 0.000 0.191 230 E C 1.798 178.398 176.600 -0.001 0.000 0.985 230 E CA 0.826 57.214 56.400 -0.019 0.000 0.801 230 E CB -0.084 29.609 29.700 -0.013 0.000 0.750 230 E HN 0.242 nan 8.360 nan 0.000 0.452 231 I N 1.477 122.056 120.570 0.016 0.000 2.163 231 I HA -0.268 3.902 4.170 0.000 0.000 0.243 231 I C 2.554 178.686 176.117 0.026 0.000 1.085 231 I CA 1.372 62.685 61.300 0.022 0.000 1.347 231 I CB -1.548 36.471 38.000 0.030 0.000 1.044 231 I HN 0.044 nan 8.210 nan 0.000 0.408 232 A N 0.754 123.600 122.820 0.043 0.000 1.908 232 A HA -0.224 4.096 4.320 0.000 0.000 0.218 232 A C 2.505 180.101 177.584 0.021 0.000 1.181 232 A CA 1.547 53.613 52.037 0.049 0.000 0.627 232 A CB -0.603 18.453 19.000 0.092 0.000 0.818 232 A HN 0.346 nan 8.150 nan 0.000 0.445 233 R N -0.454 120.047 120.500 0.001 0.000 2.081 233 R HA -0.101 4.239 4.340 0.000 0.000 0.235 233 R C 2.265 178.564 176.300 -0.001 0.000 1.131 233 R CA 1.623 57.719 56.100 -0.007 0.000 0.960 233 R CB -0.291 29.996 30.300 -0.022 0.000 0.856 233 R HN 0.517 nan 8.270 nan 0.000 0.436 234 K N 0.193 120.594 120.400 0.001 0.000 2.026 234 K HA -0.111 4.209 4.320 0.000 0.000 0.208 234 K C 2.115 178.718 176.600 0.005 0.000 1.048 234 K CA 1.414 57.703 56.287 0.002 0.000 0.929 234 K CB -0.161 32.341 32.500 0.003 0.000 0.713 234 K HN -0.004 nan 8.250 nan 0.000 0.439 235 V N 1.639 121.559 119.914 0.009 0.000 2.255 235 V HA -0.284 3.836 4.120 0.000 0.000 0.247 235 V C 2.365 178.464 176.094 0.009 0.000 1.051 235 V CA 2.170 64.476 62.300 0.010 0.000 1.018 235 V CB -0.474 31.358 31.823 0.014 0.000 0.641 235 V HN 0.441 nan 8.190 nan 0.000 0.445 236 E N 0.366 120.572 120.200 0.011 0.000 2.110 236 E HA -0.168 4.182 4.350 0.000 0.000 0.193 236 E C 2.249 178.853 176.600 0.006 0.000 0.988 236 E CA 1.387 57.792 56.400 0.010 0.000 0.804 236 E CB -0.521 29.186 29.700 0.012 0.000 0.745 236 E HN 0.555 nan 8.360 nan 0.000 0.458 237 G N 0.442 109.245 108.800 0.004 0.000 2.440 237 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 237 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 237 G C 1.504 176.406 174.900 0.003 0.000 1.154 237 G CA 0.861 45.962 45.100 0.002 0.000 0.767 237 G HN 0.297 nan 8.290 nan 0.000 0.552 238 Q N -0.525 119.278 119.800 0.004 0.000 2.123 238 Q HA 0.163 4.503 4.340 0.000 0.000 0.199 238 Q C 2.630 178.633 176.000 0.005 0.000 0.966 238 Q CA 0.528 56.333 55.803 0.004 0.000 0.845 238 Q CB -0.085 28.656 28.738 0.004 0.000 0.907 238 Q HN 0.438 nan 8.270 nan 0.000 0.439 239 L N -1.129 120.098 121.223 0.006 0.000 2.270 239 L HA 0.049 4.389 4.340 0.000 0.000 0.210 239 L C 1.381 178.255 176.870 0.007 0.000 1.104 239 L CA 0.738 55.582 54.840 0.007 0.000 0.804 239 L CB -0.076 41.987 42.059 0.007 0.000 0.937 239 L HN 0.456 nan 8.230 nan 0.000 0.450 240 G N -0.284 108.519 108.800 0.006 0.000 2.157 240 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 240 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 240 G C 0.174 175.078 174.900 0.006 0.000 0.979 240 G CA 0.040 45.144 45.100 0.005 0.000 0.650 240 G HN 0.521 nan 8.290 nan 0.000 0.529 241 C N -2.752 116.552 119.300 0.006 0.000 3.253 241 C HA 0.772 5.232 4.460 0.000 0.000 0.362 241 C C -0.353 174.640 174.990 0.005 0.000 1.487 241 C CA -1.510 57.511 59.018 0.006 0.000 1.179 241 C CB 1.075 28.818 27.740 0.005 0.000 1.660 241 C HN 0.455 nan 8.230 nan 0.000 0.438 242 K N 1.917 122.320 120.400 0.004 0.000 2.183 242 K HA 0.595 4.915 4.320 0.000 0.000 0.274 242 K C -2.609 173.982 176.600 -0.015 0.000 1.009 242 K CA -1.207 55.082 56.287 0.003 0.000 0.888 242 K CB 1.319 33.827 32.500 0.014 0.000 1.078 242 K HN 0.579 nan 8.250 nan 0.000 0.459 243 P HA 0.036 nan 4.420 nan 0.000 0.271 243 P C -0.549 176.696 177.300 -0.092 0.000 1.216 243 P CA 0.044 63.115 63.100 -0.048 0.000 0.771 243 P CB 1.034 32.717 31.700 -0.029 0.000 0.864 244 E N 1.013 121.099 120.200 -0.189 0.000 2.204 244 E HA -0.004 4.346 4.350 0.000 0.000 0.194 244 E C 0.288 176.746 176.600 -0.236 0.000 0.989 244 E CA 1.010 57.237 56.400 -0.289 0.000 0.824 244 E CB -0.021 29.282 29.700 -0.661 0.000 0.756 244 E HN 0.258 nan 8.360 nan 0.000 0.477 245 V N 0.017 119.822 119.914 -0.181 0.000 2.760 245 V HA 0.363 4.483 4.120 0.000 0.000 0.309 245 V C -0.439 175.630 176.094 -0.040 0.000 1.077 245 V CA -0.892 61.355 62.300 -0.087 0.000 0.910 245 V CB 2.373 34.171 31.823 -0.043 0.000 1.008 245 V HN -0.146 nan 8.190 nan 0.000 0.424 246 T N 5.310 119.850 114.554 -0.023 0.000 2.841 246 T HA 0.647 4.997 4.350 0.000 0.000 0.285 246 T C -0.514 174.183 174.700 -0.005 0.000 0.991 246 T CA -0.176 61.917 62.100 -0.011 0.000 0.966 246 T CB 1.064 69.925 68.868 -0.011 0.000 0.962 246 T HN 0.436 nan 8.240 nan 0.000 0.438 247 I N 2.920 123.492 120.570 0.002 0.000 2.405 247 I HA 0.274 4.444 4.170 0.000 0.000 0.280 247 I C 0.254 176.376 176.117 0.008 0.000 1.027 247 I CA -0.744 60.561 61.300 0.007 0.000 1.161 247 I CB 1.093 39.102 38.000 0.015 0.000 1.300 247 I HN 0.386 nan 8.210 nan 0.000 0.463 248 E N 5.203 125.405 120.200 0.004 0.000 2.180 248 E HA 0.161 4.511 4.350 0.000 0.000 0.283 248 E C -0.240 176.366 176.600 0.011 0.000 1.061 248 E CA -0.047 56.355 56.400 0.003 0.000 0.861 248 E CB 1.236 30.932 29.700 -0.007 0.000 1.056 248 E HN 0.676 nan 8.360 nan 0.000 0.407 249 C N 2.589 121.897 119.300 0.014 0.000 3.104 249 C HA 0.094 4.554 4.460 0.000 0.000 0.284 249 C C 1.894 176.897 174.990 0.022 0.000 1.326 249 C CA 0.352 59.384 59.018 0.023 0.000 1.725 249 C CB -0.952 26.805 27.740 0.028 0.000 2.156 249 C HN 0.776 nan 8.230 nan 0.000 0.638 250 T N -3.228 111.334 114.554 0.014 0.000 3.034 250 T HA 0.340 4.690 4.350 0.000 0.000 0.248 250 T C 1.762 176.467 174.700 0.008 0.000 1.040 250 T CA 1.413 63.521 62.100 0.013 0.000 1.107 250 T CB 0.016 68.889 68.868 0.008 0.000 0.932 250 T HN 0.826 nan 8.240 nan 0.000 0.474 251 G N 1.679 110.480 108.800 0.002 0.000 2.176 251 G HA2 -0.064 3.896 3.960 0.000 0.000 0.253 251 G HA3 -0.064 3.896 3.960 0.000 0.000 0.253 251 G C 0.337 175.230 174.900 -0.012 0.000 0.979 251 G CA 0.032 45.129 45.100 -0.006 0.000 0.641 251 G HN 1.256 nan 8.290 nan 0.000 0.530 252 A N 0.307 123.122 122.820 -0.009 0.000 2.440 252 A HA 0.656 4.976 4.320 0.000 0.000 0.251 252 A C 1.180 178.753 177.584 -0.019 0.000 1.089 252 A CA 1.183 53.213 52.037 -0.011 0.000 0.779 252 A CB 0.449 19.445 19.000 -0.006 0.000 1.022 252 A HN 0.648 nan 8.150 nan 0.000 0.492 253 E N 2.642 122.829 120.200 -0.021 0.000 2.038 253 E HA -0.230 4.120 4.350 0.000 0.000 0.195 253 E C 2.000 178.580 176.600 -0.032 0.000 1.000 253 E CA 1.713 58.096 56.400 -0.029 0.000 0.803 253 E CB -0.189 29.496 29.700 -0.025 0.000 0.750 253 E HN 0.825 nan 8.360 nan 0.000 0.448 254 A N 0.478 123.287 122.820 -0.019 0.000 1.908 254 A HA -0.228 4.092 4.320 0.000 0.000 0.218 254 A C 2.381 179.955 177.584 -0.018 0.000 1.181 254 A CA 2.082 54.111 52.037 -0.012 0.000 0.627 254 A CB -0.979 18.021 19.000 -0.000 0.000 0.818 254 A HN 0.367 nan 8.150 nan 0.000 0.445 255 S N -0.590 115.100 115.700 -0.017 0.000 2.368 255 S HA -0.100 4.370 4.470 0.000 0.000 0.225 255 S C 1.887 176.466 174.600 -0.035 0.000 1.030 255 S CA 1.352 59.542 58.200 -0.016 0.000 0.999 255 S CB -0.521 62.673 63.200 -0.010 0.000 0.844 255 S HN 0.488 nan 8.310 nan 0.000 0.459 256 I N 1.217 121.760 120.570 -0.046 0.000 2.286 256 I HA -0.215 3.955 4.170 0.000 0.000 0.248 256 I C 2.729 178.776 176.117 -0.118 0.000 1.115 256 I CA 1.248 62.508 61.300 -0.066 0.000 1.392 256 I CB -0.388 37.577 38.000 -0.059 0.000 1.065 256 I HN 0.417 nan 8.210 nan 0.000 0.418 257 Q N 0.507 120.224 119.800 -0.139 0.000 2.119 257 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 257 Q C 2.505 178.319 176.000 -0.309 0.000 0.972 257 Q CA 1.601 57.239 55.803 -0.275 0.000 0.847 257 Q CB -0.228 28.392 28.738 -0.197 0.000 0.903 257 Q HN 0.582 nan 8.270 nan 0.000 0.433 258 A N 0.967 123.731 122.820 -0.093 0.000 1.933 258 A HA -0.115 4.205 4.320 0.000 0.000 0.218 258 A C 2.282 179.856 177.584 -0.016 0.000 1.175 258 A CA 1.616 53.661 52.037 0.013 0.000 0.628 258 A CB -1.140 17.879 19.000 0.031 0.000 0.814 258 A HN 0.480 nan 8.150 nan 0.000 0.444 259 G N 0.069 108.837 108.800 -0.053 0.000 2.440 259 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 259 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 259 G C 1.520 176.392 174.900 -0.046 0.000 1.154 259 G CA 1.153 46.230 45.100 -0.038 0.000 0.767 259 G HN 0.489 nan 8.290 nan 0.000 0.552 260 I N -0.769 119.722 120.570 -0.132 0.000 2.179 260 I HA -0.174 3.996 4.170 0.000 0.000 0.242 260 I C 2.487 178.599 176.117 -0.009 0.000 1.088 260 I CA 1.097 62.326 61.300 -0.119 0.000 1.357 260 I CB -0.294 37.543 38.000 -0.272 0.000 1.051 260 I HN 0.225 nan 8.210 nan 0.000 0.409 261 Y N 0.385 120.638 120.300 -0.079 0.000 2.242 261 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 261 Y C 2.655 178.556 175.900 0.002 0.000 1.137 261 Y CA 0.499 58.515 58.100 -0.140 0.000 1.181 261 Y CB -0.234 38.101 38.460 -0.208 0.000 0.989 261 Y HN 0.147 nan 8.280 nan 0.000 0.527 262 A N -0.310 122.600 122.820 0.149 0.000 1.930 262 A HA -0.028 4.292 4.320 0.000 0.000 0.215 262 A C 1.277 178.901 177.584 0.067 0.000 1.176 262 A CA 0.658 52.749 52.037 0.091 0.000 0.632 262 A CB -0.895 18.138 19.000 0.055 0.000 0.819 262 A HN 0.172 nan 8.150 nan 0.000 0.445 263 T N 1.367 115.954 114.554 0.055 0.000 2.934 263 T HA 0.187 4.537 4.350 0.000 0.000 0.306 263 T C 0.433 175.153 174.700 0.033 0.000 1.042 263 T CA -0.101 62.015 62.100 0.027 0.000 1.145 263 T CB 0.249 69.125 68.868 0.012 0.000 0.982 263 T HN 0.469 nan 8.240 nan 0.000 0.544 264 R N 2.333 122.833 120.500 -0.001 0.000 2.679 264 R HA 0.091 4.431 4.340 0.000 0.000 0.268 264 R C 0.135 176.432 176.300 -0.005 0.000 1.044 264 R CA -0.176 55.921 56.100 -0.004 0.000 1.105 264 R CB 0.300 30.581 30.300 -0.032 0.000 0.989 264 R HN 0.627 nan 8.270 nan 0.000 0.447 265 S N 1.583 117.281 115.700 -0.002 0.000 2.552 265 S HA 0.166 4.636 4.470 0.000 0.000 0.289 265 S C 1.040 175.632 174.600 -0.014 0.000 1.304 265 S CA 0.726 58.920 58.200 -0.011 0.000 1.063 265 S CB 0.997 64.187 63.200 -0.017 0.000 0.848 265 S HN 0.907 nan 8.310 nan 0.000 0.499 266 G N 2.053 110.845 108.800 -0.014 0.000 2.184 266 G HA2 -0.202 3.758 3.960 0.000 0.000 0.264 266 G HA3 -0.202 3.758 3.960 0.000 0.000 0.264 266 G C 0.450 175.342 174.900 -0.013 0.000 0.975 266 G CA 0.078 45.172 45.100 -0.010 0.000 0.642 266 G HN 1.096 nan 8.290 nan 0.000 0.536 267 G N -1.282 107.505 108.800 -0.022 0.000 2.508 267 G HA2 0.620 4.580 3.960 0.000 0.000 0.278 267 G HA3 0.620 4.580 3.960 0.000 0.000 0.278 267 G C -0.258 174.628 174.900 -0.024 0.000 1.389 267 G CA 0.606 45.684 45.100 -0.038 0.000 1.050 267 G HN 0.751 nan 8.290 nan 0.000 0.522 268 T N -0.050 114.486 114.554 -0.030 0.000 2.921 268 T HA 0.409 4.759 4.350 0.000 0.000 0.297 268 T C -1.252 173.437 174.700 -0.018 0.000 1.013 268 T CA -0.304 61.786 62.100 -0.017 0.000 0.990 268 T CB 1.737 70.600 68.868 -0.009 0.000 1.023 268 T HN 0.442 nan 8.240 nan 0.000 0.447 269 L N 4.717 125.931 121.223 -0.015 0.000 2.294 269 L HA 0.697 5.037 4.340 0.000 0.000 0.283 269 L C -0.999 175.863 176.870 -0.013 0.000 1.015 269 L CA -0.486 54.344 54.840 -0.016 0.000 0.831 269 L CB 0.837 42.884 42.059 -0.021 0.000 1.217 269 L HN 0.446 nan 8.230 nan 0.000 0.420 270 V N 6.543 126.452 119.914 -0.010 0.000 2.407 270 V HA 0.369 4.489 4.120 0.000 0.000 0.278 270 V C 0.185 176.278 176.094 -0.000 0.000 1.037 270 V CA -0.533 61.763 62.300 -0.006 0.000 0.900 270 V CB 1.387 33.206 31.823 -0.006 0.000 0.983 270 V HN 0.584 nan 8.190 nan 0.000 0.459 271 L N 5.448 126.672 121.223 0.003 0.000 2.264 271 L HA 0.380 4.720 4.340 0.000 0.000 0.287 271 L C 0.612 177.495 176.870 0.023 0.000 1.039 271 L CA -0.217 54.627 54.840 0.006 0.000 0.829 271 L CB 1.278 43.336 42.059 -0.002 0.000 1.211 271 L HN 0.489 nan 8.230 nan 0.000 0.427 272 V N 1.613 121.544 119.914 0.027 0.000 3.379 272 V HA 0.142 4.263 4.120 0.000 0.000 0.249 272 V C 1.383 177.499 176.094 0.037 0.000 1.184 272 V CA 0.426 62.751 62.300 0.043 0.000 1.106 272 V CB 0.452 32.304 31.823 0.049 0.000 0.826 272 V HN 0.800 nan 8.190 nan 0.000 0.465 273 G N 1.018 109.832 108.800 0.025 0.000 2.527 273 G HA2 0.468 4.428 3.960 0.000 0.000 0.248 273 G HA3 0.468 4.428 3.960 0.000 0.000 0.248 273 G C -0.699 174.207 174.900 0.010 0.000 1.231 273 G CA -0.178 44.933 45.100 0.019 0.000 0.838 273 G HN 0.079 nan 8.290 nan 0.000 0.570 274 L N 2.091 123.315 121.223 0.001 0.000 2.305 274 L HA 0.563 4.903 4.340 0.000 0.000 0.284 274 L C 0.867 177.720 176.870 -0.028 0.000 1.013 274 L CA -0.139 54.691 54.840 -0.015 0.000 0.819 274 L CB 0.542 42.584 42.059 -0.028 0.000 1.227 274 L HN 0.741 nan 8.230 nan 0.000 0.417 275 G N 2.318 111.099 108.800 -0.032 0.000 3.356 275 G HA2 0.418 4.378 3.960 0.000 0.000 0.178 275 G HA3 0.418 4.378 3.960 0.000 0.000 0.178 275 G C -0.360 174.513 174.900 -0.045 0.000 1.175 275 G CA -0.118 44.961 45.100 -0.034 0.000 0.840 275 G HN 0.472 nan 8.290 nan 0.000 0.658 276 S N -0.054 115.622 115.700 -0.040 0.000 2.614 276 S HA 0.186 4.656 4.470 0.000 0.000 0.265 276 S C 1.208 175.780 174.600 -0.048 0.000 1.303 276 S CA -0.312 57.862 58.200 -0.043 0.000 1.000 276 S CB 1.698 64.877 63.200 -0.035 0.000 0.935 276 S HN 0.558 nan 8.310 nan 0.000 0.551 277 E N 0.019 120.189 120.200 -0.051 0.000 2.110 277 E HA -0.092 4.258 4.350 0.000 0.000 0.193 277 E C 0.003 176.574 176.600 -0.048 0.000 0.988 277 E CA 0.939 57.306 56.400 -0.055 0.000 0.804 277 E CB 0.082 29.749 29.700 -0.056 0.000 0.745 277 E HN 0.390 nan 8.360 nan 0.000 0.458 278 M N -0.054 119.521 119.600 -0.040 0.000 2.528 278 M HA 0.322 4.802 4.480 0.000 0.000 0.321 278 M C -0.551 175.730 176.300 -0.033 0.000 1.153 278 M CA -0.230 55.049 55.300 -0.035 0.000 0.951 278 M CB 2.012 34.594 32.600 -0.031 0.000 1.705 278 M HN -0.282 nan 8.290 nan 0.000 0.451 279 T N 0.895 115.430 114.554 -0.032 0.000 2.971 279 T HA 0.429 4.779 4.350 0.000 0.000 0.304 279 T C -0.501 174.180 174.700 -0.032 0.000 1.038 279 T CA -0.528 61.553 62.100 -0.033 0.000 1.007 279 T CB 1.757 70.602 68.868 -0.037 0.000 1.055 279 T HN 0.549 nan 8.240 nan 0.000 0.451 280 T N 3.255 117.791 114.554 -0.030 0.000 2.733 280 T HA 0.618 4.968 4.350 0.000 0.000 0.294 280 T C 0.213 174.889 174.700 -0.041 0.000 0.956 280 T CA -0.541 61.543 62.100 -0.028 0.000 0.987 280 T CB 0.314 69.171 68.868 -0.018 0.000 0.920 280 T HN 0.617 nan 8.240 nan 0.000 0.470 281 V N 1.729 121.615 119.914 -0.046 0.000 3.078 281 V HA 0.774 4.894 4.120 0.000 0.000 0.311 281 V C -2.616 173.439 176.094 -0.064 0.000 1.138 281 V CA -2.665 59.589 62.300 -0.077 0.000 1.007 281 V CB 1.985 33.756 31.823 -0.087 0.000 1.045 281 V HN 0.560 nan 8.190 nan 0.000 0.432 282 P HA 0.382 nan 4.420 nan 0.000 0.225 282 P C 0.879 178.181 177.300 0.004 0.000 1.830 282 P CA -0.206 62.874 63.100 -0.033 0.000 1.051 282 P CB 0.649 32.312 31.700 -0.063 0.000 1.929 283 L N 0.910 122.134 121.223 0.002 0.000 2.042 283 L HA -0.211 4.129 4.340 0.000 0.000 0.210 283 L C 2.312 179.203 176.870 0.036 0.000 1.076 283 L CA 1.053 55.899 54.840 0.009 0.000 0.749 283 L CB -0.668 41.390 42.059 -0.000 0.000 0.893 283 L HN 0.225 nan 8.230 nan 0.000 0.432 284 L N -0.190 121.063 121.223 0.050 0.000 2.013 284 L HA -0.307 4.033 4.340 0.000 0.000 0.212 284 L C 2.527 179.441 176.870 0.072 0.000 1.073 284 L CA 2.176 57.048 54.840 0.053 0.000 0.753 284 L CB -0.808 41.287 42.059 0.060 0.000 0.890 284 L HN 0.258 nan 8.230 nan 0.000 0.432 285 H N -0.594 118.501 119.070 0.041 0.000 2.319 285 H HA -0.139 4.417 4.556 0.000 0.000 0.299 285 H C 2.079 177.430 175.328 0.037 0.000 1.092 285 H CA 2.196 58.287 56.048 0.071 0.000 1.302 285 H CB -0.170 29.686 29.762 0.158 0.000 1.373 285 H HN 0.483 nan 8.280 nan 0.000 0.497 286 A N 0.610 123.505 122.820 0.125 0.000 1.933 286 A HA -0.096 4.224 4.320 0.000 0.000 0.218 286 A C 2.580 180.159 177.584 -0.007 0.000 1.175 286 A CA 1.731 53.799 52.037 0.052 0.000 0.628 286 A CB -1.287 17.734 19.000 0.034 0.000 0.814 286 A HN 0.634 nan 8.150 nan 0.000 0.444 287 A N -0.079 122.737 122.820 -0.007 0.000 1.898 287 A HA -0.037 4.283 4.320 0.000 0.000 0.216 287 A C 2.087 179.651 177.584 -0.035 0.000 1.181 287 A CA 1.395 53.422 52.037 -0.016 0.000 0.620 287 A CB -0.591 18.405 19.000 -0.007 0.000 0.819 287 A HN 0.478 nan 8.150 nan 0.000 0.442 288 I N -0.919 119.617 120.570 -0.056 0.000 2.335 288 I HA -0.233 3.937 4.170 0.000 0.000 0.251 288 I C 2.044 178.109 176.117 -0.085 0.000 1.129 288 I CA 1.249 62.506 61.300 -0.072 0.000 1.402 288 I CB -0.178 37.764 38.000 -0.097 0.000 1.069 288 I HN 0.281 nan 8.210 nan 0.000 0.424 289 R N 0.457 120.892 120.500 -0.109 0.000 2.468 289 R HA 0.165 4.505 4.340 0.000 0.000 0.280 289 R C -0.260 176.013 176.300 -0.045 0.000 0.963 289 R CA -0.067 55.982 56.100 -0.086 0.000 1.083 289 R CB 0.267 30.494 30.300 -0.121 0.000 1.200 289 R HN 0.221 nan 8.270 nan 0.000 0.541 290 E N 0.774 120.952 120.200 -0.035 0.000 2.228 290 E HA -0.172 4.178 4.350 0.000 0.000 0.213 290 E C -0.956 175.637 176.600 -0.013 0.000 1.282 290 E CA 0.249 56.637 56.400 -0.019 0.000 0.707 290 E CB -0.819 28.872 29.700 -0.015 0.000 1.150 290 E HN 0.038 nan 8.360 nan 0.000 0.362 291 V N 2.150 122.059 119.914 -0.009 0.000 2.368 291 V HA 0.069 4.189 4.120 0.000 0.000 0.266 291 V C 0.499 176.591 176.094 -0.002 0.000 1.045 291 V CA -0.358 61.942 62.300 -0.000 0.000 0.899 291 V CB 1.178 33.013 31.823 0.020 0.000 1.006 291 V HN 0.183 nan 8.190 nan 0.000 0.470 292 D N 4.758 125.155 120.400 -0.005 0.000 2.372 292 D HA 0.353 4.993 4.640 0.000 0.000 0.243 292 D C -0.060 176.235 176.300 -0.008 0.000 1.121 292 D CA 0.210 54.206 54.000 -0.005 0.000 0.898 292 D CB 1.685 42.483 40.800 -0.003 0.000 1.202 292 D HN 0.343 nan 8.370 nan 0.000 0.428 293 I N 2.178 122.742 120.570 -0.009 0.000 2.390 293 I HA 0.177 4.347 4.170 0.000 0.000 0.283 293 I C 0.118 176.229 176.117 -0.010 0.000 1.016 293 I CA -0.517 60.776 61.300 -0.013 0.000 1.151 293 I CB 0.748 38.737 38.000 -0.018 0.000 1.293 293 I HN -0.090 nan 8.210 nan 0.000 0.458 294 K N 4.609 125.004 120.400 -0.010 0.000 2.323 294 K HA 0.615 4.935 4.320 0.000 0.000 0.259 294 K C 0.139 176.737 176.600 -0.003 0.000 0.947 294 K CA -0.563 55.720 56.287 -0.007 0.000 0.819 294 K CB 2.537 35.030 32.500 -0.013 0.000 1.109 294 K HN 0.662 nan 8.250 nan 0.000 0.429 295 G N 0.804 109.608 108.800 0.006 0.000 2.488 295 G HA2 0.535 4.495 3.960 0.000 0.000 0.318 295 G HA3 0.535 4.495 3.960 0.000 0.000 0.318 295 G C -1.173 173.757 174.900 0.049 0.000 1.188 295 G CA -0.491 44.622 45.100 0.022 0.000 0.944 295 G HN 0.371 nan 8.290 nan 0.000 0.495 296 V N -0.167 119.801 119.914 0.090 0.000 2.925 296 V HA 0.780 4.900 4.120 0.000 0.000 0.311 296 V C -1.859 174.376 176.094 0.235 0.000 1.104 296 V CA -1.059 61.340 62.300 0.166 0.000 0.954 296 V CB 1.958 33.876 31.823 0.158 0.000 1.022 296 V HN 0.663 nan 8.190 nan 0.000 0.427 297 F N 7.747 127.725 119.950 0.048 0.000 2.564 297 F HA 0.715 5.242 4.527 0.000 0.000 0.368 297 F C 0.612 176.276 175.800 -0.227 0.000 1.127 297 F CA -0.531 57.416 58.000 -0.088 0.000 1.170 297 F CB -0.021 38.916 39.000 -0.105 0.000 1.397 297 F HN 0.901 nan 8.300 nan 0.000 0.493 298 R N 1.516 121.694 120.500 -0.537 0.000 4.010 298 R HA -0.303 4.037 4.340 0.000 0.000 0.264 298 R C -1.195 174.652 176.300 -0.755 0.000 0.283 298 R CA 2.156 57.718 56.100 -0.898 0.000 0.943 298 R CB -1.421 27.984 30.300 -1.491 0.000 0.975 298 R HN 0.681 nan 8.270 nan 0.000 0.569 299 Y N -1.774 118.293 120.300 -0.388 0.000 2.810 299 Y HA 0.570 5.120 4.550 0.000 0.000 0.355 299 Y C -1.138 174.512 175.900 -0.417 0.000 1.211 299 Y CA -1.418 56.303 58.100 -0.631 0.000 1.112 299 Y CB 0.786 39.201 38.460 -0.075 0.000 1.383 299 Y HN 0.948 nan 8.280 nan 0.000 0.458 300 C N 0.110 119.336 119.300 -0.123 0.000 2.891 300 C HA 0.680 5.140 4.460 0.000 0.000 0.342 300 C C -0.769 174.294 174.990 0.122 0.000 1.126 300 C CA -0.971 57.924 59.018 -0.206 0.000 1.322 300 C CB 1.141 28.471 27.740 -0.683 0.000 1.763 300 C HN 1.119 nan 8.230 nan 0.000 0.491 301 N N 1.626 120.534 118.700 0.347 0.000 2.727 301 N HA -0.168 4.572 4.740 0.000 0.000 0.251 301 N C 0.705 176.360 175.510 0.241 0.000 1.040 301 N CA 1.460 54.708 53.050 0.330 0.000 0.712 301 N CB -1.224 37.408 38.487 0.242 0.000 0.912 301 N HN 1.213 nan 8.380 nan 0.000 0.545 302 T N -5.974 108.748 114.554 0.280 0.000 2.958 302 T HA 0.086 4.436 4.350 0.000 0.000 0.256 302 T C 1.458 176.128 174.700 -0.049 0.000 0.983 302 T CA -0.368 61.791 62.100 0.099 0.000 0.924 302 T CB -0.003 68.873 68.868 0.013 0.000 1.136 302 T HN 0.364 nan 8.240 nan 0.000 0.506 303 W N 2.283 123.419 121.300 -0.273 0.000 2.354 303 W HA 0.029 4.689 4.660 0.000 0.000 0.315 303 W C -1.155 175.120 176.519 -0.407 0.000 1.206 303 W CA 1.347 58.398 57.345 -0.490 0.000 1.290 303 W CB -1.316 27.493 29.460 -1.085 0.000 1.152 303 W HN 0.305 nan 8.180 nan 0.000 0.489 304 P HA -0.171 nan 4.420 nan 0.000 0.215 304 P C 1.808 179.083 177.300 -0.041 0.000 1.153 304 P CA 1.692 64.769 63.100 -0.038 0.000 0.853 304 P CB -0.259 31.473 31.700 0.053 0.000 0.788 305 V N -0.073 119.817 119.914 -0.041 0.000 2.407 305 V HA -0.254 3.866 4.120 0.000 0.000 0.248 305 V C 2.407 178.445 176.094 -0.093 0.000 1.055 305 V CA 2.233 64.507 62.300 -0.045 0.000 1.049 305 V CB -1.628 30.182 31.823 -0.021 0.000 0.662 305 V HN 0.097 nan 8.190 nan 0.000 0.455 306 A N -0.176 122.543 122.820 -0.169 0.000 1.902 306 A HA -0.168 4.152 4.320 0.000 0.000 0.217 306 A C 2.167 179.646 177.584 -0.176 0.000 1.181 306 A CA 1.850 53.751 52.037 -0.227 0.000 0.623 306 A CB -0.517 18.228 19.000 -0.424 0.000 0.818 306 A HN 0.495 nan 8.150 nan 0.000 0.443 307 I N -0.086 120.390 120.570 -0.156 0.000 2.226 307 I HA -0.232 3.938 4.170 0.000 0.000 0.245 307 I C 2.582 178.662 176.117 -0.061 0.000 1.100 307 I CA 1.486 62.730 61.300 -0.093 0.000 1.374 307 I CB -0.239 37.738 38.000 -0.038 0.000 1.057 307 I HN 0.232 nan 8.210 nan 0.000 0.413 308 S N 0.212 115.882 115.700 -0.049 0.000 2.402 308 S HA -0.109 4.361 4.470 0.000 0.000 0.229 308 S C 1.984 176.559 174.600 -0.041 0.000 1.021 308 S CA 1.116 59.296 58.200 -0.033 0.000 0.974 308 S CB -0.103 63.085 63.200 -0.021 0.000 0.800 308 S HN 0.314 nan 8.310 nan 0.000 0.484 309 M N 0.862 120.429 119.600 -0.055 0.000 2.200 309 M HA 0.094 4.574 4.480 0.000 0.000 0.265 309 M C 1.966 178.233 176.300 -0.056 0.000 1.066 309 M CA 1.219 56.486 55.300 -0.054 0.000 1.127 309 M CB -1.234 31.328 32.600 -0.064 0.000 1.379 309 M HN 0.305 nan 8.290 nan 0.000 0.420 310 L N -0.567 120.615 121.223 -0.069 0.000 2.072 310 L HA -0.082 4.258 4.340 0.000 0.000 0.205 310 L C 2.611 179.449 176.870 -0.053 0.000 1.079 310 L CA 0.942 55.743 54.840 -0.066 0.000 0.752 310 L CB -0.853 41.157 42.059 -0.082 0.000 0.906 310 L HN 0.219 nan 8.230 nan 0.000 0.436 311 A N -0.138 122.653 122.820 -0.049 0.000 2.067 311 A HA -0.146 4.174 4.320 0.000 0.000 0.219 311 A C 2.286 179.850 177.584 -0.033 0.000 1.158 311 A CA 1.720 53.733 52.037 -0.040 0.000 0.661 311 A CB -0.426 18.555 19.000 -0.033 0.000 0.801 311 A HN 0.500 nan 8.150 nan 0.000 0.452 312 S N -1.876 113.805 115.700 -0.032 0.000 2.557 312 S HA 0.203 4.674 4.470 0.000 0.000 0.223 312 S C 0.373 174.958 174.600 -0.026 0.000 0.969 312 S CA 0.177 58.361 58.200 -0.026 0.000 0.927 312 S CB 0.122 63.308 63.200 -0.023 0.000 0.806 312 S HN 0.348 nan 8.310 nan 0.000 0.489 313 K N 0.802 121.183 120.400 -0.031 0.000 3.071 313 K HA -0.135 4.185 4.320 0.000 0.000 0.265 313 K C 0.557 177.140 176.600 -0.028 0.000 1.060 313 K CA 0.865 57.135 56.287 -0.030 0.000 0.767 313 K CB -2.867 29.618 32.500 -0.025 0.000 1.241 313 K HN 0.526 nan 8.250 nan 0.000 0.486 314 S N -0.681 115.001 115.700 -0.030 0.000 2.470 314 S HA 0.053 4.523 4.470 0.000 0.000 0.225 314 S C 0.926 175.509 174.600 -0.029 0.000 1.006 314 S CA 0.564 58.748 58.200 -0.027 0.000 0.934 314 S CB 0.603 63.786 63.200 -0.028 0.000 0.778 314 S HN 0.335 nan 8.310 nan 0.000 0.517 315 V N 1.623 121.515 119.914 -0.035 0.000 2.925 315 V HA 0.673 4.793 4.120 0.000 0.000 0.311 315 V C -2.031 174.041 176.094 -0.037 0.000 1.104 315 V CA -1.080 61.199 62.300 -0.036 0.000 0.954 315 V CB 2.380 34.176 31.823 -0.045 0.000 1.022 315 V HN 0.185 nan 8.190 nan 0.000 0.427 316 N N 3.341 122.022 118.700 -0.032 0.000 2.531 316 N HA 0.389 5.129 4.740 0.000 0.000 0.268 316 N C 0.046 175.539 175.510 -0.029 0.000 1.023 316 N CA 0.016 53.048 53.050 -0.030 0.000 0.896 316 N CB 1.848 40.321 38.487 -0.023 0.000 1.233 316 N HN 0.623 nan 8.380 nan 0.000 0.512 317 V N 0.991 120.884 119.914 -0.034 0.000 3.650 317 V HA 0.242 4.362 4.120 0.000 0.000 0.271 317 V C 1.638 177.720 176.094 -0.021 0.000 1.281 317 V CA 0.414 62.695 62.300 -0.030 0.000 1.120 317 V CB -0.446 31.350 31.823 -0.044 0.000 0.856 317 V HN 0.434 nan 8.190 nan 0.000 0.443 318 K N 1.299 121.687 120.400 -0.020 0.000 2.113 318 K HA -0.080 4.240 4.320 0.000 0.000 0.208 318 K C -0.310 176.284 176.600 -0.009 0.000 1.047 318 K CA 2.086 58.365 56.287 -0.013 0.000 0.928 318 K CB -1.299 31.192 32.500 -0.015 0.000 0.716 318 K HN 0.473 nan 8.250 nan 0.000 0.446 319 P HA -0.110 nan 4.420 nan 0.000 0.228 319 P C 0.714 178.013 177.300 -0.002 0.000 1.151 319 P CA 0.947 64.043 63.100 -0.007 0.000 0.770 319 P CB 0.067 31.763 31.700 -0.008 0.000 0.786 320 L N -1.969 119.254 121.223 -0.001 0.000 2.240 320 L HA -0.015 4.325 4.340 0.000 0.000 0.211 320 L C 0.698 177.578 176.870 0.016 0.000 1.106 320 L CA 0.378 55.221 54.840 0.006 0.000 0.793 320 L CB -0.520 41.542 42.059 0.005 0.000 0.927 320 L HN -0.236 nan 8.230 nan 0.000 0.446 321 V N 1.119 121.042 119.914 0.015 0.000 2.421 321 V HA -0.029 4.091 4.120 0.000 0.000 0.271 321 V C 1.414 177.522 176.094 0.025 0.000 1.031 321 V CA 0.796 63.111 62.300 0.025 0.000 1.032 321 V CB 0.692 32.524 31.823 0.015 0.000 1.009 321 V HN 0.432 nan 8.190 nan 0.000 0.477 322 T N 0.479 115.066 114.554 0.054 0.000 3.022 322 T HA 0.237 4.587 4.350 0.000 0.000 0.250 322 T C 0.356 175.144 174.700 0.148 0.000 1.060 322 T CA 0.201 62.347 62.100 0.077 0.000 1.013 322 T CB 0.066 68.980 68.868 0.076 0.000 0.982 322 T HN 0.638 nan 8.240 nan 0.000 0.508 323 H N 0.718 119.770 119.070 -0.031 0.000 3.068 323 H HA 0.627 5.183 4.556 0.000 0.000 0.342 323 H C -1.249 174.006 175.328 -0.121 0.000 1.284 323 H CA -1.006 54.971 56.048 -0.117 0.000 1.181 323 H CB 1.599 31.321 29.762 -0.067 0.000 1.898 323 H HN 0.374 nan 8.280 nan 0.000 0.540 324 R N 2.180 122.464 120.500 -0.360 0.000 2.548 324 R HA 0.629 4.969 4.340 0.000 0.000 0.280 324 R C -1.937 174.139 176.300 -0.374 0.000 1.061 324 R CA -0.764 55.223 56.100 -0.190 0.000 0.915 324 R CB 1.445 31.668 30.300 -0.129 0.000 1.210 324 R HN 0.186 nan 8.270 nan 0.000 0.442 325 F N 1.753 121.716 119.950 0.022 0.000 2.603 325 F HA 0.625 5.152 4.527 0.000 0.000 0.317 325 F C -2.215 173.575 175.800 -0.015 0.000 1.066 325 F CA -2.564 55.448 58.000 0.019 0.000 0.941 325 F CB 2.243 41.276 39.000 0.054 0.000 1.291 325 F HN 0.398 nan 8.300 nan 0.000 0.472 326 P HA 0.095 nan 4.420 nan 0.000 0.276 326 P C 0.748 178.081 177.300 0.054 0.000 1.244 326 P CA -0.325 62.809 63.100 0.055 0.000 0.801 326 P CB 1.445 33.160 31.700 0.025 0.000 1.006 327 L N 2.429 123.647 121.223 -0.007 0.000 2.021 327 L HA -0.248 4.092 4.340 0.000 0.000 0.215 327 L C 2.013 178.866 176.870 -0.028 0.000 1.074 327 L CA 2.205 57.030 54.840 -0.025 0.000 0.760 327 L CB -1.569 40.454 42.059 -0.061 0.000 0.889 327 L HN 0.311 nan 8.230 nan 0.000 0.433 328 E N -0.209 119.979 120.200 -0.021 0.000 2.267 328 E HA -0.186 4.164 4.350 0.000 0.000 0.197 328 E C 1.227 177.811 176.600 -0.026 0.000 0.998 328 E CA 1.202 57.587 56.400 -0.024 0.000 0.830 328 E CB -0.179 29.514 29.700 -0.012 0.000 0.751 328 E HN 0.495 nan 8.360 nan 0.000 0.491 329 K N -0.154 120.244 120.400 -0.003 0.000 2.675 329 K HA 0.333 4.653 4.320 0.000 0.000 0.213 329 K C 1.103 177.615 176.600 -0.146 0.000 1.074 329 K CA 0.156 56.425 56.287 -0.029 0.000 1.172 329 K CB 0.827 33.385 32.500 0.097 0.000 0.927 329 K HN 0.047 nan 8.250 nan 0.000 0.471 330 A N 0.899 123.643 122.820 -0.126 0.000 1.908 330 A HA -0.187 4.133 4.320 0.000 0.000 0.218 330 A C 1.895 179.356 177.584 -0.205 0.000 1.181 330 A CA 1.414 53.369 52.037 -0.135 0.000 0.627 330 A CB -0.269 18.636 19.000 -0.159 0.000 0.818 330 A HN 0.253 nan 8.150 nan 0.000 0.445 331 L N -0.407 120.652 121.223 -0.273 0.000 2.012 331 L HA -0.193 4.147 4.340 0.000 0.000 0.210 331 L C 2.438 179.177 176.870 -0.218 0.000 1.073 331 L CA 2.228 56.885 54.840 -0.305 0.000 0.748 331 L CB -0.727 41.200 42.059 -0.222 0.000 0.891 331 L HN 0.373 nan 8.230 nan 0.000 0.431 332 E N -0.538 119.523 120.200 -0.231 0.000 2.110 332 E HA -0.184 4.166 4.350 0.000 0.000 0.193 332 E C 2.290 178.592 176.600 -0.497 0.000 0.988 332 E CA 1.245 57.486 56.400 -0.264 0.000 0.804 332 E CB -0.431 29.143 29.700 -0.209 0.000 0.745 332 E HN 0.485 nan 8.360 nan 0.000 0.458 333 A N 0.056 122.427 122.820 -0.748 0.000 1.902 333 A HA -0.146 4.174 4.320 0.000 0.000 0.217 333 A C 1.855 179.306 177.584 -0.221 0.000 1.181 333 A CA 1.123 52.682 52.037 -0.797 0.000 0.623 333 A CB -0.696 17.972 19.000 -0.552 0.000 0.818 333 A HN 0.223 nan 8.150 nan 0.000 0.443 334 F N 0.451 120.196 119.950 -0.343 0.000 2.234 334 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 334 F C 2.454 178.254 175.800 0.000 0.000 1.087 334 F CA 1.322 59.163 58.000 -0.264 0.000 1.340 334 F CB -0.118 38.405 39.000 -0.795 0.000 1.031 334 F HN 0.219 nan 8.300 nan 0.000 0.500 335 E N -0.463 119.813 120.200 0.128 0.000 2.107 335 E HA -0.115 4.235 4.350 0.000 0.000 0.191 335 E C 2.245 178.932 176.600 0.144 0.000 0.982 335 E CA 1.517 58.034 56.400 0.195 0.000 0.809 335 E CB -0.776 28.988 29.700 0.107 0.000 0.756 335 E HN 0.295 nan 8.360 nan 0.000 0.459 336 T N 1.203 115.795 114.554 0.064 0.000 2.746 336 T HA -0.124 4.226 4.350 0.000 0.000 0.267 336 T C 1.587 176.338 174.700 0.085 0.000 1.039 336 T CA 0.878 63.010 62.100 0.053 0.000 1.142 336 T CB -0.406 68.495 68.868 0.055 0.000 0.866 336 T HN 0.154 nan 8.240 nan 0.000 0.444 337 F N 2.030 121.969 119.950 -0.018 0.000 2.126 337 F HA -0.099 4.428 4.527 0.000 0.000 0.299 337 F C 2.158 177.982 175.800 0.041 0.000 1.096 337 F CA 1.328 59.319 58.000 -0.015 0.000 1.255 337 F CB -0.102 38.841 39.000 -0.094 0.000 0.997 337 F HN 0.000 nan 8.300 nan 0.000 0.479 338 K N -0.070 120.536 120.400 0.343 0.000 2.209 338 K HA -0.139 4.181 4.320 0.000 0.000 0.204 338 K C 1.731 178.379 176.600 0.079 0.000 1.048 338 K CA 0.846 57.281 56.287 0.246 0.000 0.940 338 K CB -0.118 32.545 32.500 0.271 0.000 0.729 338 K HN 0.114 nan 8.250 nan 0.000 0.451 339 K N -0.148 120.278 120.400 0.043 0.000 2.442 339 K HA -0.084 4.236 4.320 0.000 0.000 0.199 339 K C 1.418 177.990 176.600 -0.047 0.000 1.044 339 K CA 1.081 57.368 56.287 0.000 0.000 0.941 339 K CB -0.381 32.115 32.500 -0.007 0.000 0.759 339 K HN 0.460 nan 8.250 nan 0.000 0.472 340 G N 1.185 109.919 108.800 -0.109 0.000 2.196 340 G HA2 -0.291 3.669 3.960 0.000 0.000 0.268 340 G HA3 -0.291 3.669 3.960 0.000 0.000 0.268 340 G C -0.001 174.814 174.900 -0.141 0.000 0.975 340 G CA 0.554 45.563 45.100 -0.152 0.000 0.648 340 G HN 0.314 nan 8.290 nan 0.000 0.538 341 L N 0.987 122.142 121.223 -0.115 0.000 2.307 341 L HA 0.742 5.082 4.340 0.000 0.000 0.282 341 L C 0.810 177.619 176.870 -0.102 0.000 1.051 341 L CA 1.199 55.987 54.840 -0.087 0.000 0.804 341 L CB 1.206 43.231 42.059 -0.057 0.000 1.197 341 L HN 1.805 nan 8.230 nan 0.000 0.431 342 G N 3.051 111.806 108.800 -0.075 0.000 2.592 342 G HA2 -0.052 3.908 3.960 0.000 0.000 0.684 342 G HA3 -0.052 3.908 3.960 0.000 0.000 0.684 342 G C -0.776 174.081 174.900 -0.072 0.000 1.291 342 G CA -0.222 44.846 45.100 -0.052 0.000 0.891 342 G HN 0.793 nan 8.290 nan 0.000 0.544 343 L N -0.524 120.681 121.223 -0.030 0.000 3.087 343 L HA 0.685 5.025 4.340 0.000 0.000 0.169 343 L C 0.854 177.732 176.870 0.013 0.000 1.276 343 L CA 1.289 56.116 54.840 -0.023 0.000 0.865 343 L CB -0.222 41.836 42.059 -0.001 0.000 1.368 343 L HN 0.769 nan 8.230 nan 0.000 0.548 344 K N 0.513 120.941 120.400 0.047 0.000 2.274 344 K HA 0.553 4.873 4.320 0.000 0.000 0.262 344 K C -1.267 175.398 176.600 0.109 0.000 0.961 344 K CA -0.146 56.189 56.287 0.081 0.000 0.833 344 K CB 0.765 33.300 32.500 0.059 0.000 1.102 344 K HN 0.154 nan 8.250 nan 0.000 0.436 345 I N 5.110 125.770 120.570 0.150 0.000 2.354 345 I HA 0.330 4.500 4.170 0.000 0.000 0.292 345 I C -0.220 175.986 176.117 0.148 0.000 0.989 345 I CA -0.744 60.675 61.300 0.199 0.000 1.188 345 I CB 1.424 39.584 38.000 0.266 0.000 1.342 345 I HN 0.369 nan 8.210 nan 0.000 0.457 346 M N 7.024 126.716 119.600 0.152 0.000 2.336 346 M HA 0.498 4.978 4.480 0.000 0.000 0.342 346 M C -0.697 175.687 176.300 0.140 0.000 1.128 346 M CA -0.557 54.806 55.300 0.106 0.000 1.016 346 M CB 1.874 34.515 32.600 0.069 0.000 1.665 346 M HN 0.394 nan 8.290 nan 0.000 0.445 347 L N 4.045 125.322 121.223 0.089 0.000 2.307 347 L HA 0.428 4.768 4.340 0.000 0.000 0.284 347 L C 0.047 176.922 176.870 0.008 0.000 1.023 347 L CA -0.860 54.028 54.840 0.081 0.000 0.810 347 L CB 1.218 43.310 42.059 0.054 0.000 1.231 347 L HN 0.441 nan 8.230 nan 0.000 0.423 348 K N 2.623 123.012 120.400 -0.018 0.000 2.292 348 K HA 0.264 4.584 4.320 0.000 0.000 0.270 348 K C 0.041 176.544 176.600 -0.161 0.000 1.062 348 K CA -0.335 55.877 56.287 -0.125 0.000 0.916 348 K CB 1.453 33.874 32.500 -0.130 0.000 1.166 348 K HN 0.664 nan 8.250 nan 0.000 0.458 349 C N 0.442 119.613 119.300 -0.216 0.000 2.673 349 C HA 0.065 4.525 4.460 0.000 0.000 0.264 349 C C 0.799 175.631 174.990 -0.263 0.000 1.304 349 C CA -0.156 58.737 59.018 -0.208 0.000 1.727 349 C CB -0.334 27.290 27.740 -0.193 0.000 1.932 349 C HN 0.658 nan 8.230 nan 0.000 0.563 350 D N 1.045 121.227 120.400 -0.363 0.000 2.412 350 D HA 0.221 4.861 4.640 0.000 0.000 0.224 350 D C -1.770 174.376 176.300 -0.256 0.000 1.093 350 D CA -1.897 51.899 54.000 -0.341 0.000 0.850 350 D CB 1.348 41.878 40.800 -0.450 0.000 1.046 350 D HN 0.041 nan 8.370 nan 0.000 0.507 351 P HA -0.134 nan 4.420 nan 0.000 0.219 351 P C 1.197 178.445 177.300 -0.086 0.000 1.146 351 P CA 0.957 63.994 63.100 -0.105 0.000 0.808 351 P CB 0.205 31.866 31.700 -0.065 0.000 0.779 352 S N -2.378 113.272 115.700 -0.083 0.000 2.561 352 S HA -0.013 4.457 4.470 0.000 0.000 0.225 352 S C 0.469 175.042 174.600 -0.044 0.000 0.977 352 S CA 0.395 58.568 58.200 -0.045 0.000 0.926 352 S CB -0.579 62.609 63.200 -0.019 0.000 0.769 352 S HN 0.047 nan 8.310 nan 0.000 0.533 353 D N 0.034 120.374 120.400 -0.100 0.000 2.312 353 D HA 0.179 4.819 4.640 0.000 0.000 0.229 353 D C -0.141 176.053 176.300 -0.176 0.000 1.337 353 D CA -0.209 53.753 54.000 -0.064 0.000 0.964 353 D CB 0.829 41.660 40.800 0.052 0.000 1.456 353 D HN -0.092 nan 8.370 nan 0.000 0.547 354 Q N 1.633 121.370 119.800 -0.105 0.000 2.246 354 Q HA 0.220 4.560 4.340 0.000 0.000 0.202 354 Q C -0.195 175.789 176.000 -0.027 0.000 0.883 354 Q CA 0.017 55.751 55.803 -0.115 0.000 0.952 354 Q CB 0.003 28.691 28.738 -0.084 0.000 1.078 354 Q HN 0.528 nan 8.270 nan 0.000 0.493 355 N N 1.434 120.165 118.700 0.051 0.000 2.445 355 N HA 0.155 4.895 4.740 0.000 0.000 0.264 355 N C -2.439 173.174 175.510 0.172 0.000 1.227 355 N CA -1.306 51.799 53.050 0.092 0.000 0.963 355 N CB 0.423 38.970 38.487 0.099 0.000 1.188 355 N HN -0.094 nan 8.380 nan 0.000 0.491 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.175 63.100 0.125 0.000 0.800 356 P CB 0.000 31.735 31.700 0.059 0.000 0.726