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_C 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 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 A N 0.223 123.040 122.820 -0.004 0.000 2.366 2 A HA 0.723 5.043 4.320 -0.000 0.000 0.249 2 A C 0.915 178.496 177.584 -0.004 0.000 1.084 2 A CA 0.402 52.436 52.037 -0.005 0.000 0.794 2 A CB -0.213 18.782 19.000 -0.008 0.000 1.034 2 A HN 2.571 nan 8.150 nan 0.000 0.491 3 A N 0.376 123.193 122.820 -0.005 0.000 2.466 3 A HA 0.509 4.829 4.320 -0.000 0.000 0.238 3 A C 0.915 178.497 177.584 -0.004 0.000 1.074 3 A CA 0.254 52.289 52.037 -0.003 0.000 0.774 3 A CB -0.442 18.555 19.000 -0.004 0.000 1.015 3 A HN 2.233 nan 8.150 nan 0.000 0.498 4 A N 1.430 124.250 122.820 0.000 0.000 2.462 4 A HA 0.468 4.788 4.320 -0.000 0.000 0.243 4 A C 0.459 178.042 177.584 -0.002 0.000 1.076 4 A CA 0.045 52.083 52.037 0.002 0.000 0.773 4 A CB -0.041 18.964 19.000 0.008 0.000 1.010 4 A HN 0.751 nan 8.150 nan 0.000 0.493 5 K N 1.686 122.083 120.400 -0.005 0.000 2.098 5 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 5 K C -1.958 174.638 176.600 -0.006 0.000 0.999 5 K CA -1.328 54.949 56.287 -0.018 0.000 0.924 5 K CB 0.314 32.800 32.500 -0.022 0.000 1.028 5 K HN 0.638 nan 8.250 nan 0.000 0.466 6 P HA 0.138 nan 4.420 nan 0.000 0.274 6 P C -1.158 176.176 177.300 0.055 0.000 1.246 6 P CA -0.497 62.613 63.100 0.016 0.000 0.795 6 P CB 0.507 32.148 31.700 -0.098 0.000 1.006 7 N N -0.401 118.392 118.700 0.154 0.000 2.432 7 N HA 0.322 5.062 4.740 -0.000 0.000 0.292 7 N C -0.500 175.166 175.510 0.260 0.000 1.193 7 N CA -0.800 52.341 53.050 0.152 0.000 0.878 7 N CB 0.774 39.328 38.487 0.111 0.000 1.252 7 N HN 0.190 nan 8.380 nan 0.000 0.520 8 N N 0.585 119.413 118.700 0.215 0.000 2.679 8 N HA 0.193 4.933 4.740 -0.000 0.000 0.302 8 N C -1.662 173.943 175.510 0.157 0.000 1.941 8 N CA -0.546 52.652 53.050 0.246 0.000 0.875 8 N CB -0.118 38.542 38.487 0.287 0.000 1.278 8 N HN 0.661 nan 8.380 nan 0.000 0.490 9 L N 1.048 122.330 121.223 0.098 0.000 2.540 9 L HA 0.277 4.617 4.340 -0.000 0.000 0.276 9 L C -0.374 176.494 176.870 -0.003 0.000 1.212 9 L CA 0.898 55.771 54.840 0.054 0.000 0.893 9 L CB 0.307 42.378 42.059 0.020 0.000 1.138 9 L HN 0.273 nan 8.230 nan 0.000 0.491 10 S N 4.787 120.467 115.700 -0.033 0.000 2.549 10 S HA 0.550 5.020 4.470 -0.000 0.000 0.280 10 S C -1.111 173.407 174.600 -0.137 0.000 1.109 10 S CA -0.692 57.416 58.200 -0.153 0.000 0.905 10 S CB 1.697 64.646 63.200 -0.417 0.000 1.081 10 S HN 0.610 nan 8.310 nan 0.000 0.477 11 L N 3.589 124.715 121.223 -0.161 0.000 2.283 11 L HA 0.582 4.922 4.340 -0.000 0.000 0.287 11 L C -1.123 175.653 176.870 -0.157 0.000 1.073 11 L CA 0.026 54.761 54.840 -0.174 0.000 0.822 11 L CB 0.247 42.178 42.059 -0.213 0.000 1.186 11 L HN 0.476 nan 8.230 nan 0.000 0.436 12 V N 5.430 125.295 119.914 -0.082 0.000 2.628 12 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 12 V C -0.425 175.728 176.094 0.098 0.000 1.045 12 V CA -0.871 61.439 62.300 0.018 0.000 0.905 12 V CB 1.891 33.816 31.823 0.170 0.000 0.997 12 V HN 0.479 nan 8.190 nan 0.000 0.436 13 V N 4.017 123.987 119.914 0.094 0.000 2.347 13 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 13 V C 0.660 176.872 176.094 0.197 0.000 1.021 13 V CA 0.051 62.449 62.300 0.163 0.000 0.847 13 V CB 0.839 32.759 31.823 0.162 0.000 0.990 13 V HN 0.959 nan 8.190 nan 0.000 0.444 14 H N 4.876 123.988 119.070 0.070 0.000 2.595 14 H HA 0.425 4.980 4.556 -0.001 0.000 0.265 14 H C 0.859 176.230 175.328 0.071 0.000 0.953 14 H CA 0.540 56.627 56.048 0.065 0.000 1.197 14 H CB 1.494 31.288 29.762 0.053 0.000 1.438 14 H HN 0.786 nan 8.280 nan 0.000 0.531 15 G N 0.690 109.617 108.800 0.211 0.000 2.349 15 G HA2 0.133 4.093 3.960 -0.000 0.000 0.294 15 G HA3 0.133 4.093 3.960 -0.000 0.000 0.294 15 G C -3.073 171.901 174.900 0.124 0.000 1.380 15 G CA -1.176 44.012 45.100 0.145 0.000 0.811 15 G HN -0.263 nan 8.290 nan 0.000 0.519 16 P HA 0.261 nan 4.420 nan 0.000 0.261 16 P C 1.096 178.350 177.300 -0.077 0.000 1.173 16 P CA 2.055 65.131 63.100 -0.039 0.000 0.760 16 P CB 0.737 32.398 31.700 -0.065 0.000 0.783 17 G N 2.363 111.031 108.800 -0.220 0.000 2.200 17 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.267 17 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.267 17 G C 0.129 175.124 174.900 0.159 0.000 0.993 17 G CA 0.225 45.229 45.100 -0.160 0.000 0.701 17 G HN 0.630 nan 8.290 nan 0.000 0.524 18 D N -0.022 120.500 120.400 0.204 0.000 2.479 18 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 18 D C -0.348 176.050 176.300 0.163 0.000 1.119 18 D CA -0.503 53.589 54.000 0.154 0.000 0.922 18 D CB 0.444 41.308 40.800 0.106 0.000 1.014 18 D HN 0.112 nan 8.370 nan 0.000 0.510 19 L N 3.681 124.960 121.223 0.093 0.000 2.307 19 L HA 0.550 4.889 4.340 -0.000 0.000 0.284 19 L C -0.421 176.360 176.870 -0.148 0.000 1.023 19 L CA -0.255 54.517 54.840 -0.114 0.000 0.810 19 L CB 1.051 42.828 42.059 -0.470 0.000 1.231 19 L HN 0.228 nan 8.230 nan 0.000 0.423 20 R N 4.677 125.099 120.500 -0.129 0.000 2.771 20 R HA 0.625 4.965 4.340 -0.000 0.000 0.274 20 R C -1.543 174.708 176.300 -0.082 0.000 0.987 20 R CA -0.942 55.087 56.100 -0.119 0.000 0.908 20 R CB 1.853 32.058 30.300 -0.158 0.000 1.213 20 R HN 0.479 nan 8.270 nan 0.000 0.468 21 L N 2.885 124.065 121.223 -0.072 0.000 2.265 21 L HA 0.411 4.750 4.340 -0.000 0.000 0.289 21 L C -0.144 176.733 176.870 0.012 0.000 1.033 21 L CA -0.161 54.652 54.840 -0.046 0.000 0.814 21 L CB 1.010 43.032 42.059 -0.062 0.000 1.203 21 L HN 0.701 nan 8.230 nan 0.000 0.423 22 E N 2.004 122.247 120.200 0.071 0.000 2.413 22 E HA 0.321 4.671 4.350 -0.000 0.000 0.277 22 E C -1.396 175.325 176.600 0.202 0.000 0.958 22 E CA -1.092 55.388 56.400 0.133 0.000 0.779 22 E CB 1.974 31.788 29.700 0.191 0.000 1.278 22 E HN 0.322 nan 8.360 nan 0.000 0.456 23 N N 0.705 119.512 118.700 0.178 0.000 2.514 23 N HA 0.211 4.950 4.740 -0.000 0.000 0.277 23 N C -1.766 173.918 175.510 0.290 0.000 1.126 23 N CA 0.099 53.269 53.050 0.199 0.000 0.978 23 N CB 0.515 39.068 38.487 0.111 0.000 1.106 23 N HN 0.432 nan 8.380 nan 0.000 0.461 24 Y N 1.972 122.305 120.300 0.054 0.000 2.587 24 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 24 Y C -1.783 174.149 175.900 0.053 0.000 1.065 24 Y CA -2.420 55.713 58.100 0.055 0.000 1.126 24 Y CB 1.822 40.323 38.460 0.068 0.000 1.279 24 Y HN 0.542 nan 8.280 nan 0.000 0.489 25 P HA 0.126 nan 4.420 nan 0.000 0.272 25 P C -0.935 176.434 177.300 0.114 0.000 1.240 25 P CA 0.006 63.150 63.100 0.074 0.000 0.791 25 P CB 0.652 32.365 31.700 0.022 0.000 0.978 26 I N 2.576 123.175 120.570 0.048 0.000 2.325 26 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 26 I C -1.836 174.288 176.117 0.012 0.000 1.019 26 I CA -2.008 59.306 61.300 0.024 0.000 1.302 26 I CB 0.614 38.546 38.000 -0.113 0.000 1.401 26 I HN 0.218 nan 8.210 nan 0.000 0.485 27 P HA 0.086 nan 4.420 nan 0.000 0.269 27 P C -0.794 176.489 177.300 -0.029 0.000 1.215 27 P CA -0.172 62.932 63.100 0.007 0.000 0.780 27 P CB 0.555 32.255 31.700 0.000 0.000 0.898 28 E N 2.774 122.949 120.200 -0.042 0.000 2.155 28 E HA 0.314 4.664 4.350 -0.000 0.000 0.264 28 E C -2.427 174.137 176.600 -0.059 0.000 0.886 28 E CA -2.788 53.582 56.400 -0.049 0.000 0.752 28 E CB 0.515 30.188 29.700 -0.044 0.000 1.133 28 E HN 0.251 nan 8.360 nan 0.000 0.414 29 P HA 0.191 nan 4.420 nan 0.000 0.271 29 P C 0.170 177.431 177.300 -0.064 0.000 1.220 29 P CA -0.231 62.827 63.100 -0.071 0.000 0.768 29 P CB 1.230 32.896 31.700 -0.057 0.000 0.848 30 G N 3.640 112.394 108.800 -0.077 0.000 2.621 30 G HA2 0.225 4.185 3.960 -0.000 0.000 0.271 30 G HA3 0.225 4.185 3.960 -0.000 0.000 0.271 30 G C -1.591 173.276 174.900 -0.055 0.000 1.236 30 G CA -1.262 43.799 45.100 -0.065 0.000 0.958 30 G HN 0.254 nan 8.290 nan 0.000 0.512 31 P HA -0.109 nan 4.420 nan 0.000 0.217 31 P C 0.734 178.014 177.300 -0.034 0.000 1.151 31 P CA 1.393 64.472 63.100 -0.035 0.000 0.849 31 P CB 0.076 31.758 31.700 -0.030 0.000 0.787 32 N N -1.313 117.362 118.700 -0.043 0.000 2.328 32 N HA 0.133 4.873 4.740 -0.000 0.000 0.247 32 N C -0.199 175.280 175.510 -0.051 0.000 1.165 32 N CA -0.064 52.965 53.050 -0.036 0.000 0.873 32 N CB 0.358 38.824 38.487 -0.036 0.000 1.125 32 N HN 0.241 nan 8.380 nan 0.000 0.513 33 E N 0.038 120.199 120.200 -0.065 0.000 2.339 33 E HA 0.611 4.960 4.350 -0.000 0.000 0.262 33 E C -0.840 175.723 176.600 -0.061 0.000 0.934 33 E CA -1.245 55.105 56.400 -0.085 0.000 0.802 33 E CB 2.439 32.063 29.700 -0.126 0.000 1.275 33 E HN -0.055 nan 8.360 nan 0.000 0.427 34 V N -0.848 119.035 119.914 -0.052 0.000 2.876 34 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 34 V C -1.048 175.039 176.094 -0.013 0.000 1.085 34 V CA -1.167 61.115 62.300 -0.029 0.000 0.945 34 V CB 1.560 33.368 31.823 -0.025 0.000 1.017 34 V HN 0.504 nan 8.190 nan 0.000 0.428 35 L N 4.557 125.788 121.223 0.013 0.000 2.264 35 L HA 0.644 4.984 4.340 -0.000 0.000 0.289 35 L C -0.831 176.113 176.870 0.123 0.000 1.044 35 L CA -0.142 54.733 54.840 0.057 0.000 0.807 35 L CB 0.899 42.994 42.059 0.060 0.000 1.192 35 L HN 0.630 nan 8.230 nan 0.000 0.425 36 L N 5.249 126.570 121.223 0.163 0.000 2.325 36 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 36 L C 0.157 177.115 176.870 0.147 0.000 1.023 36 L CA -0.361 54.578 54.840 0.165 0.000 0.811 36 L CB 1.283 43.445 42.059 0.173 0.000 1.249 36 L HN 0.665 nan 8.230 nan 0.000 0.431 37 R N 3.189 123.725 120.500 0.060 0.000 2.235 37 R HA 0.335 4.675 4.340 -0.000 0.000 0.338 37 R C -0.336 175.859 176.300 -0.176 0.000 1.087 37 R CA -0.737 55.241 56.100 -0.202 0.000 0.948 37 R CB 0.525 30.765 30.300 -0.100 0.000 1.099 37 R HN 0.449 nan 8.270 nan 0.000 0.483 38 M N 3.658 123.123 119.600 -0.226 0.000 2.251 38 M HA -0.041 4.439 4.480 -0.000 0.000 0.343 38 M C 0.906 177.094 176.300 -0.188 0.000 1.245 38 M CA 0.851 56.061 55.300 -0.149 0.000 1.061 38 M CB 0.295 32.802 32.600 -0.154 0.000 1.723 38 M HN 0.695 nan 8.290 nan 0.000 0.449 39 H N 0.930 119.847 119.070 -0.255 0.000 2.249 39 H HA 0.330 4.886 4.556 -0.000 0.000 0.261 39 H C -0.439 174.745 175.328 -0.240 0.000 0.976 39 H CA 0.393 56.213 56.048 -0.380 0.000 1.322 39 H CB 0.955 30.218 29.762 -0.830 0.000 1.418 39 H HN 0.575 nan 8.280 nan 0.000 0.561 40 S N 1.027 116.804 115.700 0.129 0.000 2.502 40 S HA 0.567 5.036 4.470 -0.000 0.000 0.304 40 S C -0.962 173.666 174.600 0.046 0.000 1.097 40 S CA -0.643 57.627 58.200 0.116 0.000 1.045 40 S CB 2.641 65.983 63.200 0.237 0.000 1.019 40 S HN 0.178 nan 8.310 nan 0.000 0.481 41 V N 2.358 122.276 119.914 0.006 0.000 2.524 41 V HA 0.620 4.740 4.120 -0.000 0.000 0.297 41 V C 0.547 176.625 176.094 -0.027 0.000 1.035 41 V CA -0.712 61.570 62.300 -0.031 0.000 0.867 41 V CB 1.629 33.410 31.823 -0.070 0.000 1.004 41 V HN 0.950 nan 8.190 nan 0.000 0.426 42 G N 4.364 113.140 108.800 -0.041 0.000 2.476 42 G HA2 0.754 4.714 3.960 -0.000 0.000 0.286 42 G HA3 0.754 4.714 3.960 -0.000 0.000 0.286 42 G C -0.443 174.389 174.900 -0.113 0.000 1.177 42 G CA -0.535 44.543 45.100 -0.037 0.000 0.870 42 G HN 0.880 nan 8.290 nan 0.000 0.528 43 I N -1.492 119.014 120.570 -0.105 0.000 2.797 43 I HA 0.823 4.993 4.170 -0.000 0.000 0.307 43 I C 0.134 176.172 176.117 -0.132 0.000 1.033 43 I CA -1.129 60.044 61.300 -0.212 0.000 1.071 43 I CB 1.860 39.602 38.000 -0.429 0.000 1.255 43 I HN 0.688 nan 8.210 nan 0.000 0.445 44 C N 1.204 120.405 119.300 -0.165 0.000 3.318 44 C HA 0.733 5.193 4.460 -0.000 0.000 0.329 44 C C 1.694 176.563 174.990 -0.202 0.000 1.449 44 C CA 0.192 59.207 59.018 -0.004 0.000 1.397 44 C CB 0.965 28.798 27.740 0.155 0.000 1.810 44 C HN 1.090 nan 8.230 nan 0.000 0.449 45 G N 0.984 109.825 108.800 0.068 0.000 2.517 45 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.222 45 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.222 45 G C 1.579 176.504 174.900 0.041 0.000 1.109 45 G CA 1.972 47.115 45.100 0.072 0.000 0.746 45 G HN 1.462 nan 8.290 nan 0.000 0.576 46 S N 0.775 116.512 115.700 0.061 0.000 2.355 46 S HA -0.121 4.349 4.470 -0.000 0.000 0.222 46 S C 1.821 176.500 174.600 0.132 0.000 1.031 46 S CA 1.597 59.807 58.200 0.017 0.000 0.993 46 S CB -0.331 62.898 63.200 0.049 0.000 0.859 46 S HN 0.391 nan 8.310 nan 0.000 0.453 47 D N 1.581 122.118 120.400 0.229 0.000 2.097 47 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 47 D C 2.237 178.771 176.300 0.391 0.000 0.989 47 D CA 1.370 55.580 54.000 0.351 0.000 0.827 47 D CB -0.488 40.452 40.800 0.232 0.000 0.966 47 D HN 0.352 nan 8.370 nan 0.000 0.456 48 V N 1.330 121.303 119.914 0.098 0.000 2.407 48 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 48 V C 2.410 178.724 176.094 0.367 0.000 1.055 48 V CA 1.486 63.925 62.300 0.232 0.000 1.049 48 V CB -0.626 31.013 31.823 -0.307 0.000 0.662 48 V HN 0.318 nan 8.190 nan 0.000 0.455 49 H N -1.072 118.085 119.070 0.146 0.000 2.395 49 H HA -0.125 4.431 4.556 -0.001 0.000 0.299 49 H C 2.298 177.735 175.328 0.181 0.000 1.070 49 H CA 1.870 58.010 56.048 0.154 0.000 1.356 49 H CB -0.148 29.586 29.762 -0.046 0.000 1.401 49 H HN 0.538 nan 8.280 nan 0.000 0.524 50 Y N -1.266 119.294 120.300 0.434 0.000 2.274 50 Y HA -0.256 4.294 4.550 -0.000 0.000 0.290 50 Y C 2.535 178.628 175.900 0.321 0.000 1.145 50 Y CA 0.863 59.167 58.100 0.340 0.000 1.203 50 Y CB -0.251 38.356 38.460 0.246 0.000 0.984 50 Y HN 0.310 nan 8.280 nan 0.000 0.533 51 W N 1.612 123.080 121.300 0.279 0.000 2.379 51 W HA -0.129 4.531 4.660 0.001 0.000 0.307 51 W C 1.805 178.345 176.519 0.036 0.000 1.200 51 W CA 1.766 59.193 57.345 0.137 0.000 1.297 51 W CB -0.523 29.017 29.460 0.133 0.000 1.140 51 W HN 0.050 nan 8.180 nan 0.000 0.507 52 E N -1.356 118.655 120.200 -0.316 0.000 2.047 52 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 52 E C 1.644 177.788 176.600 -0.759 0.000 0.987 52 E CA 1.770 57.668 56.400 -0.838 0.000 0.799 52 E CB -0.449 28.678 29.700 -0.955 0.000 0.752 52 E HN 0.401 nan 8.360 nan 0.000 0.449 53 Y N -1.464 118.752 120.300 -0.140 0.000 2.453 53 Y HA 0.338 4.887 4.550 -0.001 0.000 0.247 53 Y C 1.415 177.375 175.900 0.100 0.000 1.124 53 Y CA 0.109 58.186 58.100 -0.037 0.000 1.243 53 Y CB 1.119 39.554 38.460 -0.042 0.000 1.213 53 Y HN 0.082 nan 8.280 nan 0.000 0.523 54 G N 1.655 110.640 108.800 0.308 0.000 2.168 54 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.257 54 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.257 54 G C 0.219 175.364 174.900 0.409 0.000 0.997 54 G CA 0.628 45.922 45.100 0.323 0.000 0.708 54 G HN 0.560 nan 8.290 nan 0.000 0.520 55 R N -1.830 118.965 120.500 0.491 0.000 2.774 55 R HA 0.731 5.071 4.340 -0.000 0.000 0.279 55 R C -1.632 174.780 176.300 0.187 0.000 1.022 55 R CA -1.217 55.144 56.100 0.435 0.000 0.855 55 R CB 0.770 31.235 30.300 0.275 0.000 1.279 55 R HN 0.418 nan 8.270 nan 0.000 0.485 56 I N 1.602 122.227 120.570 0.091 0.000 2.590 56 I HA 0.403 4.573 4.170 -0.000 0.000 0.283 56 I C 0.555 176.673 176.117 0.002 0.000 1.154 56 I CA 0.105 61.281 61.300 -0.207 0.000 1.067 56 I CB 1.573 39.333 38.000 -0.400 0.000 1.243 56 I HN 1.148 nan 8.210 nan 0.000 0.451 57 G N 5.916 114.666 108.800 -0.083 0.000 2.583 57 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.292 57 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.292 57 G C 0.574 175.423 174.900 -0.085 0.000 1.203 57 G CA 0.539 45.581 45.100 -0.097 0.000 0.987 57 G HN 0.615 nan 8.290 nan 0.000 0.554 58 N N 0.610 119.182 118.700 -0.213 0.000 2.461 58 N HA 0.116 4.855 4.740 -0.000 0.000 0.188 58 N C 0.441 175.872 175.510 -0.131 0.000 1.134 58 N CA 0.342 53.272 53.050 -0.199 0.000 0.878 58 N CB -0.061 38.255 38.487 -0.286 0.000 0.972 58 N HN 0.379 nan 8.380 nan 0.000 0.456 59 F N 1.699 121.679 119.950 0.049 0.000 2.434 59 F HA 0.239 4.766 4.527 -0.000 0.000 0.358 59 F C 0.615 176.530 175.800 0.191 0.000 1.136 59 F CA -1.021 57.046 58.000 0.112 0.000 1.157 59 F CB 0.174 39.287 39.000 0.188 0.000 1.167 59 F HN -0.103 nan 8.300 nan 0.000 0.539 60 I N 1.559 122.302 120.570 0.289 0.000 2.647 60 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 60 I C -1.081 175.116 176.117 0.133 0.000 1.078 60 I CA -0.966 60.473 61.300 0.231 0.000 1.048 60 I CB 1.734 39.829 38.000 0.158 0.000 1.239 60 I HN 0.067 nan 8.210 nan 0.000 0.421 61 V N 6.663 126.648 119.914 0.119 0.000 2.421 61 V HA 0.207 4.327 4.120 -0.000 0.000 0.271 61 V C 0.982 177.108 176.094 0.053 0.000 1.031 61 V CA 0.021 62.346 62.300 0.042 0.000 1.032 61 V CB 0.052 31.906 31.823 0.051 0.000 1.009 61 V HN 0.831 nan 8.190 nan 0.000 0.477 62 K N 3.812 124.231 120.400 0.031 0.000 2.354 62 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 62 K C 0.361 176.971 176.600 0.016 0.000 1.038 62 K CA 0.128 56.434 56.287 0.032 0.000 1.052 62 K CB 0.420 32.939 32.500 0.031 0.000 0.861 62 K HN 0.792 nan 8.250 nan 0.000 0.535 63 K N 0.122 120.521 120.400 -0.002 0.000 2.568 63 K HA 0.360 4.680 4.320 -0.000 0.000 0.273 63 K C -3.266 173.296 176.600 -0.064 0.000 0.951 63 K CA -2.079 54.192 56.287 -0.026 0.000 0.854 63 K CB 1.249 33.739 32.500 -0.017 0.000 1.424 63 K HN -0.360 nan 8.250 nan 0.000 0.427 64 P HA -0.120 nan 4.420 nan 0.000 0.259 64 P C -1.014 176.231 177.300 -0.091 0.000 1.163 64 P CA 0.510 63.453 63.100 -0.262 0.000 0.760 64 P CB 0.290 31.645 31.700 -0.576 0.000 0.762 65 M N 3.951 123.511 119.600 -0.066 0.000 2.321 65 M HA 0.327 4.807 4.480 -0.000 0.000 0.315 65 M C -1.111 175.157 176.300 -0.053 0.000 1.052 65 M CA -1.025 54.246 55.300 -0.048 0.000 0.936 65 M CB 1.575 34.116 32.600 -0.098 0.000 1.639 65 M HN -0.106 nan 8.290 nan 0.000 0.433 66 V N 5.728 125.597 119.914 -0.075 0.000 2.715 66 V HA 0.195 4.315 4.120 -0.000 0.000 0.299 66 V C 0.433 176.482 176.094 -0.075 0.000 1.054 66 V CA -0.159 62.060 62.300 -0.135 0.000 1.077 66 V CB 0.895 32.586 31.823 -0.221 0.000 0.972 66 V HN 0.828 nan 8.190 nan 0.000 0.484 67 L N 2.923 124.112 121.223 -0.056 0.000 2.569 67 L HA 0.858 5.198 4.340 -0.000 0.000 0.247 67 L C 0.723 177.601 176.870 0.014 0.000 1.135 67 L CA -0.047 54.811 54.840 0.029 0.000 0.812 67 L CB 0.976 43.093 42.059 0.096 0.000 1.431 67 L HN 0.921 nan 8.230 nan 0.000 0.499 68 G N 0.313 109.164 108.800 0.084 0.000 3.039 68 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 68 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 68 G C -0.425 174.464 174.900 -0.018 0.000 1.066 68 G CA -0.025 45.063 45.100 -0.019 0.000 0.774 68 G HN 1.123 nan 8.290 nan 0.000 0.591 69 H N -0.226 118.808 119.070 -0.060 0.000 3.780 69 H HA 0.195 4.750 4.556 -0.000 0.000 0.266 69 H C -0.094 175.221 175.328 -0.022 0.000 1.144 69 H CA 0.367 56.353 56.048 -0.103 0.000 1.176 69 H CB 0.559 30.285 29.762 -0.062 0.000 1.690 69 H HN 0.549 nan 8.280 nan 0.000 0.835 70 E N 1.850 121.883 120.200 -0.278 0.000 2.267 70 E HA 0.677 5.027 4.350 -0.000 0.000 0.241 70 E C -0.737 175.841 176.600 -0.037 0.000 0.950 70 E CA -0.455 55.896 56.400 -0.081 0.000 0.776 70 E CB 1.679 31.299 29.700 -0.132 0.000 1.207 70 E HN 0.470 nan 8.360 nan 0.000 0.436 71 A N 1.726 124.555 122.820 0.015 0.000 2.564 71 A HA 0.853 5.173 4.320 -0.000 0.000 0.288 71 A C -0.748 176.895 177.584 0.098 0.000 1.164 71 A CA -0.699 51.350 52.037 0.020 0.000 0.712 71 A CB 1.816 20.774 19.000 -0.070 0.000 1.303 71 A HN 0.414 nan 8.150 nan 0.000 0.418 72 S N -1.357 114.414 115.700 0.118 0.000 2.607 72 S HA 0.947 5.417 4.470 -0.000 0.000 0.273 72 S C -0.197 174.519 174.600 0.192 0.000 1.148 72 S CA -0.036 58.284 58.200 0.200 0.000 0.833 72 S CB 1.428 64.795 63.200 0.278 0.000 1.130 72 S HN 2.472 nan 8.310 nan 0.000 0.470 73 G N -0.012 108.936 108.800 0.248 0.000 2.561 73 G HA2 0.620 4.580 3.960 -0.000 0.000 0.310 73 G HA3 0.620 4.580 3.960 -0.000 0.000 0.310 73 G C -1.613 173.453 174.900 0.277 0.000 1.292 73 G CA -0.563 44.641 45.100 0.173 0.000 0.811 73 G HN 0.873 nan 8.290 nan 0.000 0.482 74 T N 0.436 115.094 114.554 0.173 0.000 2.829 74 T HA 0.524 4.873 4.350 -0.000 0.000 0.280 74 T C -0.004 174.774 174.700 0.130 0.000 0.999 74 T CA -0.309 61.905 62.100 0.190 0.000 0.983 74 T CB 1.809 70.785 68.868 0.180 0.000 0.968 74 T HN 0.493 nan 8.240 nan 0.000 0.446 75 V N 3.440 123.418 119.914 0.106 0.000 2.485 75 V HA 0.089 4.209 4.120 -0.000 0.000 0.287 75 V C 1.349 177.495 176.094 0.086 0.000 1.022 75 V CA 0.357 62.703 62.300 0.077 0.000 1.067 75 V CB 0.770 32.611 31.823 0.030 0.000 0.967 75 V HN 0.963 nan 8.190 nan 0.000 0.479 76 E N 4.098 124.361 120.200 0.105 0.000 2.244 76 E HA 0.186 4.536 4.350 -0.000 0.000 0.196 76 E C 0.651 177.288 176.600 0.062 0.000 0.939 76 E CA 0.497 56.966 56.400 0.115 0.000 0.884 76 E CB 0.453 30.278 29.700 0.208 0.000 0.850 76 E HN 0.665 nan 8.360 nan 0.000 0.481 77 K N -0.178 120.248 120.400 0.043 0.000 2.562 77 K HA 0.402 4.721 4.320 -0.000 0.000 0.267 77 K C -1.653 174.945 176.600 -0.004 0.000 0.938 77 K CA -0.773 55.520 56.287 0.010 0.000 0.840 77 K CB 1.970 34.468 32.500 -0.002 0.000 1.390 77 K HN -0.028 nan 8.250 nan 0.000 0.428 78 V N -0.304 119.600 119.914 -0.018 0.000 2.769 78 V HA 0.820 4.939 4.120 -0.000 0.000 0.312 78 V C 0.317 176.393 176.094 -0.029 0.000 1.061 78 V CA -0.580 61.702 62.300 -0.030 0.000 0.931 78 V CB 1.445 33.243 31.823 -0.041 0.000 1.010 78 V HN 0.828 nan 8.190 nan 0.000 0.433 79 G N 1.552 110.332 108.800 -0.034 0.000 2.606 79 G HA2 0.355 4.315 3.960 -0.000 0.000 0.252 79 G HA3 0.355 4.315 3.960 -0.000 0.000 0.252 79 G C 1.051 175.936 174.900 -0.024 0.000 1.206 79 G CA 0.149 45.230 45.100 -0.032 0.000 0.861 79 G HN 1.653 nan 8.290 nan 0.000 0.561 80 S N -0.760 114.927 115.700 -0.022 0.000 2.465 80 S HA -0.096 4.374 4.470 -0.000 0.000 0.241 80 S C 1.754 176.346 174.600 -0.013 0.000 1.000 80 S CA 1.436 59.626 58.200 -0.017 0.000 0.964 80 S CB 0.027 63.216 63.200 -0.017 0.000 0.763 80 S HN 0.326 nan 8.310 nan 0.000 0.512 81 S N 0.310 116.003 115.700 -0.012 0.000 2.539 81 S HA 0.334 4.804 4.470 -0.000 0.000 0.221 81 S C 0.190 174.795 174.600 0.008 0.000 0.987 81 S CA -0.415 57.782 58.200 -0.005 0.000 0.929 81 S CB 0.466 63.660 63.200 -0.010 0.000 0.832 81 S HN 0.347 nan 8.310 nan 0.000 0.492 82 V N 2.979 122.898 119.914 0.007 0.000 2.508 82 V HA 0.221 4.341 4.120 -0.000 0.000 0.281 82 V C 0.700 176.814 176.094 0.032 0.000 1.041 82 V CA 0.330 62.647 62.300 0.029 0.000 1.016 82 V CB 1.138 32.949 31.823 -0.020 0.000 0.984 82 V HN 0.330 nan 8.190 nan 0.000 0.478 83 K N 2.178 122.635 120.400 0.096 0.000 2.474 83 K HA 0.114 4.433 4.320 -0.000 0.000 0.202 83 K C 1.455 178.112 176.600 0.096 0.000 1.248 83 K CA -0.016 56.313 56.287 0.071 0.000 0.946 83 K CB 0.250 32.784 32.500 0.057 0.000 1.102 83 K HN 0.893 nan 8.250 nan 0.000 0.541 84 H N 0.674 119.721 119.070 -0.039 0.000 2.539 84 H HA 0.266 4.822 4.556 -0.000 0.000 0.269 84 H C 0.123 175.432 175.328 -0.031 0.000 0.980 84 H CA 0.004 56.030 56.048 -0.037 0.000 1.152 84 H CB 0.021 29.750 29.762 -0.055 0.000 1.407 84 H HN -0.004 nan 8.280 nan 0.000 0.564 85 L N 1.498 122.504 121.223 -0.361 0.000 2.388 85 L HA 0.464 4.804 4.340 -0.000 0.000 0.264 85 L C -0.595 176.191 176.870 -0.140 0.000 0.998 85 L CA -1.043 53.618 54.840 -0.298 0.000 0.817 85 L CB 2.666 44.465 42.059 -0.435 0.000 1.338 85 L HN 0.131 nan 8.230 nan 0.000 0.414 86 K N 0.742 121.092 120.400 -0.083 0.000 2.509 86 K HA 0.676 4.996 4.320 -0.000 0.000 0.266 86 K C -3.043 173.547 176.600 -0.017 0.000 0.987 86 K CA -2.110 54.153 56.287 -0.041 0.000 0.868 86 K CB 1.836 34.321 32.500 -0.025 0.000 1.421 86 K HN 0.056 nan 8.250 nan 0.000 0.444 87 P HA -0.015 nan 4.420 nan 0.000 0.262 87 P C 0.514 177.830 177.300 0.027 0.000 1.182 87 P CA 1.688 64.799 63.100 0.019 0.000 0.761 87 P CB 0.489 32.201 31.700 0.019 0.000 0.795 88 G N 2.040 110.868 108.800 0.047 0.000 2.234 88 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.235 88 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.235 88 G C -0.083 174.850 174.900 0.056 0.000 0.997 88 G CA -0.376 44.758 45.100 0.056 0.000 0.623 88 G HN 0.506 nan 8.290 nan 0.000 0.514 89 D N 1.463 121.885 120.400 0.036 0.000 2.425 89 D HA 0.374 5.014 4.640 -0.000 0.000 0.247 89 D C 0.986 177.319 176.300 0.056 0.000 1.147 89 D CA 0.207 54.221 54.000 0.023 0.000 0.879 89 D CB 0.502 41.298 40.800 -0.007 0.000 1.179 89 D HN 0.415 nan 8.370 nan 0.000 0.456 90 R N 1.083 121.600 120.500 0.028 0.000 2.265 90 R HA 0.430 4.770 4.340 -0.000 0.000 0.314 90 R C -0.077 176.243 176.300 0.033 0.000 1.053 90 R CA -0.643 55.477 56.100 0.034 0.000 0.931 90 R CB 0.986 31.140 30.300 -0.243 0.000 1.024 90 R HN 0.260 nan 8.270 nan 0.000 0.457 91 V N -0.896 119.090 119.914 0.120 0.000 3.040 91 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 91 V C -0.512 175.697 176.094 0.192 0.000 1.115 91 V CA -1.243 61.138 62.300 0.135 0.000 0.998 91 V CB 2.025 33.918 31.823 0.118 0.000 1.042 91 V HN 0.794 nan 8.190 nan 0.000 0.433 92 A N 3.517 126.492 122.820 0.258 0.000 2.305 92 A HA 0.888 5.208 4.320 -0.000 0.000 0.322 92 A C -0.459 177.347 177.584 0.370 0.000 1.187 92 A CA -0.703 51.540 52.037 0.343 0.000 0.825 92 A CB 0.536 19.793 19.000 0.428 0.000 1.164 92 A HN 0.915 nan 8.150 nan 0.000 0.498 93 I N 1.661 122.397 120.570 0.277 0.000 2.339 93 I HA 0.239 4.408 4.170 -0.000 0.000 0.290 93 I C 0.267 176.324 176.117 -0.100 0.000 0.994 93 I CA -0.150 61.186 61.300 0.060 0.000 1.191 93 I CB 1.639 39.589 38.000 -0.085 0.000 1.343 93 I HN 0.787 nan 8.210 nan 0.000 0.458 94 E N 9.099 129.049 120.200 -0.417 0.000 2.105 94 E HA 0.220 4.570 4.350 -0.000 0.000 0.285 94 E C -1.612 174.839 176.600 -0.249 0.000 1.055 94 E CA -1.837 54.016 56.400 -0.912 0.000 0.843 94 E CB 1.142 30.201 29.700 -1.069 0.000 1.067 94 E HN 0.349 nan 8.360 nan 0.000 0.398 95 P HA -0.093 nan 4.420 nan 0.000 0.219 95 P C 0.444 177.569 177.300 -0.292 0.000 1.146 95 P CA 0.586 63.482 63.100 -0.340 0.000 0.808 95 P CB 0.177 31.462 31.700 -0.692 0.000 0.779 96 G N 0.261 108.988 108.800 -0.122 0.000 2.350 96 G HA2 0.490 4.450 3.960 -0.000 0.000 0.306 96 G HA3 0.490 4.450 3.960 -0.000 0.000 0.306 96 G C -0.669 174.066 174.900 -0.275 0.000 1.094 96 G CA -0.127 45.032 45.100 0.098 0.000 0.953 96 G HN 0.321 nan 8.290 nan 0.000 0.420 97 A N 5.123 127.772 122.820 -0.285 0.000 2.332 97 A HA 0.808 5.127 4.320 -0.000 0.000 0.300 97 A C -2.717 174.674 177.584 -0.322 0.000 1.153 97 A CA -1.563 50.005 52.037 -0.781 0.000 0.764 97 A CB 1.877 20.435 19.000 -0.736 0.000 1.174 97 A HN 0.465 nan 8.150 nan 0.000 0.467 98 P HA 0.203 nan 4.420 nan 0.000 0.268 98 P C 0.462 177.744 177.300 -0.030 0.000 1.204 98 P CA -0.056 63.015 63.100 -0.049 0.000 0.768 98 P CB 0.665 32.380 31.700 0.024 0.000 0.842 99 R N 1.607 122.124 120.500 0.029 0.000 2.246 99 R HA 0.043 4.383 4.340 -0.000 0.000 0.199 99 R C 0.578 176.896 176.300 0.030 0.000 0.984 99 R CA 0.730 56.842 56.100 0.020 0.000 1.015 99 R CB 0.248 30.578 30.300 0.049 0.000 0.930 99 R HN 0.655 nan 8.270 nan 0.000 0.475 100 E N -0.603 119.630 120.200 0.056 0.000 2.366 100 E HA 0.141 4.491 4.350 -0.000 0.000 0.278 100 E C -1.307 175.345 176.600 0.086 0.000 0.923 100 E CA -0.904 55.533 56.400 0.062 0.000 0.761 100 E CB 0.808 30.546 29.700 0.065 0.000 1.231 100 E HN -0.262 nan 8.360 nan 0.000 0.443 101 N N 2.362 121.107 118.700 0.074 0.000 3.178 101 N HA 0.043 4.783 4.740 -0.000 0.000 0.300 101 N C -1.123 174.440 175.510 0.089 0.000 1.242 101 N CA -0.121 52.981 53.050 0.087 0.000 1.192 101 N CB -0.228 38.297 38.487 0.063 0.000 1.463 101 N HN 0.543 nan 8.380 nan 0.000 0.539 102 D N -0.720 119.753 120.400 0.123 0.000 2.414 102 D HA 0.070 4.710 4.640 -0.000 0.000 0.259 102 D C 0.960 177.303 176.300 0.071 0.000 1.269 102 D CA -0.244 53.822 54.000 0.110 0.000 1.028 102 D CB 0.570 41.479 40.800 0.181 0.000 1.093 102 D HN -0.012 nan 8.370 nan 0.000 0.545 103 E N -0.736 119.439 120.200 -0.042 0.000 2.204 103 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 103 E C 1.881 178.378 176.600 -0.171 0.000 0.990 103 E CA 0.727 57.032 56.400 -0.157 0.000 0.821 103 E CB -0.432 29.089 29.700 -0.298 0.000 0.750 103 E HN 0.528 nan 8.360 nan 0.000 0.477 104 F N 0.029 120.033 119.950 0.089 0.000 2.186 104 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 104 F C 2.586 178.475 175.800 0.148 0.000 1.090 104 F CA 0.739 58.804 58.000 0.107 0.000 1.307 104 F CB -0.415 38.652 39.000 0.112 0.000 1.019 104 F HN 0.058 nan 8.300 nan 0.000 0.489 105 C N 0.153 119.649 119.300 0.326 0.000 2.466 105 C HA -0.103 4.356 4.460 -0.000 0.000 0.278 105 C C 2.589 177.710 174.990 0.218 0.000 1.288 105 C CA 0.641 59.845 59.018 0.310 0.000 1.722 105 C CB -0.843 27.051 27.740 0.258 0.000 2.017 105 C HN 0.391 nan 8.230 nan 0.000 0.488 106 K N 1.521 122.004 120.400 0.139 0.000 2.147 106 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 106 K C 1.812 178.465 176.600 0.089 0.000 1.049 106 K CA 1.501 57.844 56.287 0.093 0.000 0.936 106 K CB -0.268 32.260 32.500 0.047 0.000 0.722 106 K HN 0.670 nan 8.250 nan 0.000 0.446 107 M N -1.775 117.877 119.600 0.086 0.000 2.618 107 M HA 0.230 4.710 4.480 -0.000 0.000 0.240 107 M C 0.797 177.169 176.300 0.120 0.000 1.123 107 M CA 1.168 56.515 55.300 0.078 0.000 1.060 107 M CB 0.360 32.986 32.600 0.043 0.000 1.535 107 M HN 0.169 nan 8.290 nan 0.000 0.507 108 G N 1.948 110.849 108.800 0.168 0.000 2.141 108 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 108 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 108 G C 0.126 175.125 174.900 0.164 0.000 0.982 108 G CA -0.010 45.203 45.100 0.189 0.000 0.662 108 G HN 0.602 nan 8.290 nan 0.000 0.527 109 R N 0.120 120.729 120.500 0.183 0.000 3.026 109 R HA 0.334 4.674 4.340 -0.000 0.000 0.317 109 R C 1.488 177.881 176.300 0.154 0.000 1.278 109 R CA -0.194 55.976 56.100 0.117 0.000 1.407 109 R CB -0.241 30.175 30.300 0.193 0.000 1.368 109 R HN 0.559 nan 8.270 nan 0.000 0.612 110 Y N 0.228 120.670 120.300 0.237 0.000 2.403 110 Y HA -0.197 4.353 4.550 -0.000 0.000 0.291 110 Y C 1.774 177.770 175.900 0.160 0.000 1.143 110 Y CA 1.026 59.258 58.100 0.221 0.000 1.257 110 Y CB -0.549 38.055 38.460 0.240 0.000 0.984 110 Y HN 0.188 nan 8.280 nan 0.000 0.550 111 N N 1.655 120.314 118.700 -0.068 0.000 2.364 111 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 111 N C 1.187 176.762 175.510 0.109 0.000 1.022 111 N CA 1.529 54.584 53.050 0.009 0.000 0.883 111 N CB -0.725 37.641 38.487 -0.202 0.000 0.965 111 N HN 0.560 nan 8.380 nan 0.000 0.438 112 L N 0.194 121.440 121.223 0.038 0.000 2.567 112 L HA 0.136 4.476 4.340 -0.000 0.000 0.225 112 L C 1.014 177.637 176.870 -0.412 0.000 1.119 112 L CA -0.260 54.471 54.840 -0.182 0.000 0.871 112 L CB -0.175 41.693 42.059 -0.318 0.000 1.036 112 L HN 0.020 nan 8.230 nan 0.000 0.459 113 S N 1.035 116.691 115.700 -0.073 0.000 2.546 113 S HA 0.041 4.510 4.470 -0.000 0.000 0.290 113 S C -1.256 173.333 174.600 -0.019 0.000 1.262 113 S CA -1.060 57.158 58.200 0.030 0.000 1.083 113 S CB 0.799 64.120 63.200 0.202 0.000 0.859 113 S HN -0.004 nan 8.310 nan 0.000 0.495 114 P HA -0.068 nan 4.420 nan 0.000 0.218 114 P C 0.813 178.146 177.300 0.054 0.000 1.148 114 P CA 1.007 64.098 63.100 -0.015 0.000 0.822 114 P CB 0.040 31.748 31.700 0.013 0.000 0.784 115 S N -1.777 113.974 115.700 0.084 0.000 2.573 115 S HA 0.195 4.665 4.470 -0.000 0.000 0.244 115 S C 0.403 175.070 174.600 0.112 0.000 0.984 115 S CA -0.692 57.565 58.200 0.094 0.000 1.001 115 S CB -1.194 62.059 63.200 0.089 0.000 0.788 115 S HN 0.038 nan 8.310 nan 0.000 0.456 116 I N 2.174 122.817 120.570 0.122 0.000 2.692 116 I HA 0.316 4.485 4.170 -0.000 0.000 0.284 116 I C -0.112 176.107 176.117 0.170 0.000 1.159 116 I CA -0.856 60.528 61.300 0.141 0.000 1.423 116 I CB 0.542 38.637 38.000 0.158 0.000 1.380 116 I HN 0.417 nan 8.210 nan 0.000 0.580 117 F N 8.337 128.301 119.950 0.023 0.000 2.396 117 F HA 0.412 4.939 4.527 -0.000 0.000 0.343 117 F C -1.325 174.535 175.800 0.100 0.000 1.104 117 F CA -0.293 57.729 58.000 0.036 0.000 1.161 117 F CB 0.743 39.721 39.000 -0.036 0.000 1.146 117 F HN 0.357 nan 8.300 nan 0.000 0.522 118 F N 6.469 125.952 119.950 -0.778 0.000 2.617 118 F HA 0.374 4.901 4.527 -0.000 0.000 0.325 118 F C -0.688 174.710 175.800 -0.670 0.000 1.179 118 F CA -1.071 56.617 58.000 -0.520 0.000 0.965 118 F CB 0.550 39.350 39.000 -0.332 0.000 1.232 118 F HN 0.565 nan 8.300 nan 0.000 0.461 119 C N 5.211 124.079 119.300 -0.719 0.000 2.437 119 C HA 0.372 4.832 4.460 -0.000 0.000 0.399 119 C C 1.349 176.249 174.990 -0.149 0.000 1.478 119 C CA 0.914 59.723 59.018 -0.349 0.000 1.538 119 C CB -0.886 26.715 27.740 -0.232 0.000 2.506 119 C HN 1.336 nan 8.230 nan 0.000 0.603 120 A N 3.058 125.811 122.820 -0.110 0.000 2.899 120 A HA -0.182 4.138 4.320 -0.000 0.000 0.257 120 A C 0.430 177.910 177.584 -0.174 0.000 1.335 120 A CA 1.482 53.480 52.037 -0.065 0.000 0.924 120 A CB -2.168 16.906 19.000 0.122 0.000 1.105 120 A HN 0.906 nan 8.150 nan 0.000 0.765 121 T N 2.806 117.233 114.554 -0.211 0.000 2.809 121 T HA 0.541 4.890 4.350 -0.000 0.000 0.296 121 T C -2.477 172.014 174.700 -0.347 0.000 1.015 121 T CA -0.819 61.065 62.100 -0.361 0.000 0.954 121 T CB 1.937 70.549 68.868 -0.426 0.000 0.950 121 T HN 0.345 nan 8.240 nan 0.000 0.450 122 P HA 0.017 nan 4.420 nan 0.000 0.263 122 P C -2.195 175.068 177.300 -0.062 0.000 1.168 122 P CA -0.701 62.283 63.100 -0.193 0.000 0.759 122 P CB 0.275 31.882 31.700 -0.156 0.000 0.782 123 P HA 0.158 nan 4.420 nan 0.000 0.254 123 P C -0.642 176.630 177.300 -0.047 0.000 1.494 123 P CA 0.073 63.151 63.100 -0.037 0.000 0.961 123 P CB 0.388 32.095 31.700 0.010 0.000 1.493 124 D N 1.086 121.407 120.400 -0.132 0.000 2.280 124 D HA 0.145 4.785 4.640 -0.000 0.000 0.243 124 D C 0.132 176.362 176.300 -0.118 0.000 1.129 124 D CA 0.061 53.953 54.000 -0.180 0.000 0.848 124 D CB 1.074 41.474 40.800 -0.667 0.000 1.107 124 D HN 0.020 nan 8.370 nan 0.000 0.471 125 D N 1.146 121.584 120.400 0.064 0.000 2.424 125 D HA 0.216 4.856 4.640 -0.000 0.000 0.244 125 D C 1.001 177.370 176.300 0.114 0.000 1.134 125 D CA 0.094 54.144 54.000 0.083 0.000 0.881 125 D CB 1.257 42.149 40.800 0.152 0.000 1.191 125 D HN 0.349 nan 8.370 nan 0.000 0.445 126 G N 0.769 109.570 108.800 0.001 0.000 2.494 126 G HA2 0.104 4.063 3.960 -0.000 0.000 0.270 126 G HA3 0.104 4.063 3.960 -0.000 0.000 0.270 126 G C 0.470 175.251 174.900 -0.199 0.000 1.423 126 G CA -0.578 44.480 45.100 -0.070 0.000 1.055 126 G HN 0.686 nan 8.290 nan 0.000 0.536 127 N N -1.079 117.398 118.700 -0.372 0.000 2.351 127 N HA 0.123 4.863 4.740 -0.000 0.000 0.254 127 N C -0.162 175.191 175.510 -0.262 0.000 1.241 127 N CA -0.312 52.426 53.050 -0.519 0.000 0.883 127 N CB 0.565 38.423 38.487 -1.047 0.000 1.202 127 N HN 0.170 nan 8.380 nan 0.000 0.512 128 L N 2.488 123.608 121.223 -0.172 0.000 2.399 128 L HA 0.299 4.639 4.340 -0.000 0.000 0.257 128 L C -0.276 176.518 176.870 -0.127 0.000 1.236 128 L CA -0.354 54.412 54.840 -0.124 0.000 1.144 128 L CB -0.478 41.534 42.059 -0.078 0.000 1.379 128 L HN 0.554 nan 8.230 nan 0.000 0.414 129 C N -0.389 118.838 119.300 -0.122 0.000 3.254 129 C HA 0.477 4.936 4.460 -0.000 0.000 0.374 129 C C 1.295 176.210 174.990 -0.124 0.000 1.710 129 C CA -0.992 57.966 59.018 -0.100 0.000 1.149 129 C CB 1.751 29.448 27.740 -0.073 0.000 2.019 129 C HN 0.487 nan 8.230 nan 0.000 0.427 130 R N 0.052 120.482 120.500 -0.116 0.000 2.075 130 R HA 0.320 4.660 4.340 -0.000 0.000 0.220 130 R C -0.460 175.460 176.300 -0.632 0.000 1.118 130 R CA 1.195 57.089 56.100 -0.342 0.000 0.986 130 R CB -0.466 29.703 30.300 -0.217 0.000 0.884 130 R HN 0.715 nan 8.270 nan 0.000 0.439 131 F N -0.248 119.738 119.950 0.059 0.000 2.529 131 F HA 0.353 4.880 4.527 -0.000 0.000 0.320 131 F C -0.579 175.312 175.800 0.152 0.000 1.118 131 F CA -1.251 56.800 58.000 0.085 0.000 0.915 131 F CB 1.622 40.655 39.000 0.055 0.000 1.161 131 F HN -0.142 nan 8.300 nan 0.000 0.445 132 Y N 3.837 124.223 120.300 0.144 0.000 2.457 132 Y HA 0.494 5.044 4.550 -0.000 0.000 0.343 132 Y C -1.134 174.826 175.900 0.100 0.000 0.994 132 Y CA -1.421 56.737 58.100 0.097 0.000 1.031 132 Y CB 1.607 40.090 38.460 0.038 0.000 1.246 132 Y HN 0.630 nan 8.280 nan 0.000 0.449 133 K N 3.773 123.823 120.400 -0.583 0.000 2.156 133 K HA 0.653 4.973 4.320 -0.000 0.000 0.254 133 K C -1.800 174.390 176.600 -0.684 0.000 0.950 133 K CA -0.711 55.317 56.287 -0.431 0.000 0.849 133 K CB 2.239 34.584 32.500 -0.259 0.000 1.100 133 K HN 0.825 nan 8.250 nan 0.000 0.434 134 H N 0.030 118.849 119.070 -0.420 0.000 3.016 134 H HA 0.221 4.777 4.556 -0.000 0.000 0.362 134 H C -1.332 173.890 175.328 -0.177 0.000 1.233 134 H CA -0.766 55.097 56.048 -0.307 0.000 1.124 134 H CB 1.767 31.521 29.762 -0.014 0.000 1.850 134 H HN 0.794 nan 8.280 nan 0.000 0.549 135 N N 1.545 119.924 118.700 -0.534 0.000 2.447 135 N HA -0.016 4.724 4.740 -0.000 0.000 0.263 135 N C 0.762 176.248 175.510 -0.041 0.000 1.226 135 N CA 0.762 53.656 53.050 -0.260 0.000 0.906 135 N CB 1.087 39.417 38.487 -0.261 0.000 1.060 135 N HN 0.726 nan 8.380 nan 0.000 0.468 136 A N 4.325 127.137 122.820 -0.014 0.000 2.024 136 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 136 A C 2.075 179.700 177.584 0.069 0.000 1.164 136 A CA 1.819 53.878 52.037 0.036 0.000 0.643 136 A CB -0.567 18.470 19.000 0.062 0.000 0.806 136 A HN 0.813 nan 8.150 nan 0.000 0.451 137 A N -1.776 121.024 122.820 -0.033 0.000 2.067 137 A HA 0.159 4.479 4.320 -0.000 0.000 0.219 137 A C 1.215 178.395 177.584 -0.673 0.000 1.158 137 A CA 0.808 52.653 52.037 -0.320 0.000 0.661 137 A CB -0.503 18.292 19.000 -0.342 0.000 0.801 137 A HN 0.456 nan 8.150 nan 0.000 0.452 138 F N -1.068 118.731 119.950 -0.252 0.000 2.750 138 F HA 0.264 4.791 4.527 -0.000 0.000 0.297 138 F C 0.061 175.752 175.800 -0.183 0.000 1.138 138 F CA -0.555 57.300 58.000 -0.242 0.000 1.346 138 F CB 0.352 39.319 39.000 -0.056 0.000 0.965 138 F HN 0.000 nan 8.300 nan 0.000 0.514 139 C N 0.476 119.639 119.300 -0.228 0.000 2.322 139 C HA 0.524 4.984 4.460 -0.000 0.000 0.324 139 C C -0.625 174.234 174.990 -0.218 0.000 1.249 139 C CA -1.035 57.947 59.018 -0.059 0.000 1.453 139 C CB -0.661 27.094 27.740 0.025 0.000 2.145 139 C HN 0.235 nan 8.230 nan 0.000 0.466 140 Y N 1.556 121.918 120.300 0.104 0.000 2.341 140 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 140 Y C 0.531 176.491 175.900 0.099 0.000 1.014 140 Y CA -0.698 57.478 58.100 0.126 0.000 1.111 140 Y CB 0.820 39.396 38.460 0.192 0.000 1.194 140 Y HN 0.530 nan 8.280 nan 0.000 0.462 141 K N 3.730 124.242 120.400 0.187 0.000 2.448 141 K HA 0.242 4.562 4.320 -0.000 0.000 0.278 141 K C -0.987 175.667 176.600 0.090 0.000 1.009 141 K CA -0.105 56.242 56.287 0.100 0.000 0.995 141 K CB 0.338 32.872 32.500 0.057 0.000 0.917 141 K HN 0.723 nan 8.250 nan 0.000 0.481 142 L N 6.582 127.819 121.223 0.024 0.000 2.312 142 L HA 0.357 4.696 4.340 -0.000 0.000 0.281 142 L C -1.965 174.869 176.870 -0.059 0.000 1.070 142 L CA -2.362 52.461 54.840 -0.029 0.000 0.805 142 L CB 1.250 43.241 42.059 -0.114 0.000 1.174 142 L HN 0.592 nan 8.230 nan 0.000 0.434 143 P HA 0.081 nan 4.420 nan 0.000 0.272 143 P C -0.165 177.082 177.300 -0.088 0.000 1.230 143 P CA -0.383 62.685 63.100 -0.053 0.000 0.788 143 P CB 0.665 32.340 31.700 -0.040 0.000 0.949 144 D N 0.688 121.043 120.400 -0.075 0.000 2.182 144 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 144 D C 1.148 177.393 176.300 -0.092 0.000 0.986 144 D CA 1.301 55.248 54.000 -0.088 0.000 0.847 144 D CB -0.498 40.267 40.800 -0.058 0.000 0.942 144 D HN 0.469 nan 8.370 nan 0.000 0.467 145 N N 0.431 119.088 118.700 -0.072 0.000 2.362 145 N HA -0.039 4.701 4.740 -0.000 0.000 0.204 145 N C -0.492 174.972 175.510 -0.076 0.000 1.166 145 N CA 0.024 53.035 53.050 -0.065 0.000 0.831 145 N CB 0.259 38.719 38.487 -0.046 0.000 1.008 145 N HN -0.074 nan 8.380 nan 0.000 0.472 146 V N 1.242 121.093 119.914 -0.104 0.000 2.487 146 V HA 0.315 4.434 4.120 -0.000 0.000 0.298 146 V C 0.450 176.443 176.094 -0.169 0.000 1.028 146 V CA -0.851 61.382 62.300 -0.111 0.000 0.860 146 V CB 1.480 33.243 31.823 -0.100 0.000 0.991 146 V HN 0.384 nan 8.190 nan 0.000 0.427 147 T N 1.010 115.484 114.554 -0.134 0.000 2.828 147 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 147 T C 1.020 175.623 174.700 -0.160 0.000 1.019 147 T CA 0.002 62.009 62.100 -0.154 0.000 1.031 147 T CB 0.532 69.374 68.868 -0.042 0.000 1.001 147 T HN 0.286 nan 8.240 nan 0.000 0.531 148 F N 0.418 120.280 119.950 -0.146 0.000 2.126 148 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 148 F C 2.804 178.569 175.800 -0.059 0.000 1.096 148 F CA 1.616 59.508 58.000 -0.180 0.000 1.255 148 F CB -0.306 38.390 39.000 -0.507 0.000 0.997 148 F HN 0.706 nan 8.300 nan 0.000 0.479 149 E N -0.055 120.247 120.200 0.170 0.000 2.110 149 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 149 E C 2.017 178.647 176.600 0.050 0.000 0.988 149 E CA 1.186 57.653 56.400 0.112 0.000 0.804 149 E CB -0.231 29.525 29.700 0.094 0.000 0.745 149 E HN 0.549 nan 8.360 nan 0.000 0.458 150 E N 0.061 120.269 120.200 0.015 0.000 2.106 150 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 150 E C 2.193 178.772 176.600 -0.035 0.000 0.984 150 E CA 0.800 57.184 56.400 -0.026 0.000 0.806 150 E CB -0.143 29.527 29.700 -0.049 0.000 0.750 150 E HN 0.291 nan 8.360 nan 0.000 0.458 151 G N 1.147 109.943 108.800 -0.007 0.000 2.418 151 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 151 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 151 G C 1.656 176.588 174.900 0.054 0.000 1.158 151 G CA 0.834 45.947 45.100 0.021 0.000 0.771 151 G HN 0.340 nan 8.290 nan 0.000 0.545 152 A N 0.335 123.198 122.820 0.073 0.000 1.968 152 A HA 0.225 4.544 4.320 -0.000 0.000 0.217 152 A C 2.276 179.871 177.584 0.017 0.000 1.169 152 A CA 0.781 52.859 52.037 0.070 0.000 0.638 152 A CB -0.269 18.775 19.000 0.073 0.000 0.812 152 A HN 0.345 nan 8.150 nan 0.000 0.446 153 L N -0.295 120.918 121.223 -0.016 0.000 2.551 153 L HA -0.004 4.335 4.340 -0.000 0.000 0.228 153 L C 1.931 178.720 176.870 -0.135 0.000 1.153 153 L CA 0.199 55.009 54.840 -0.049 0.000 0.851 153 L CB -0.325 41.710 42.059 -0.040 0.000 0.959 153 L HN 0.383 nan 8.230 nan 0.000 0.451 154 I N -0.496 119.945 120.570 -0.214 0.000 2.361 154 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 154 I C 2.668 178.383 176.117 -0.671 0.000 1.133 154 I CA 0.886 61.885 61.300 -0.501 0.000 1.413 154 I CB -0.204 37.363 38.000 -0.722 0.000 1.073 154 I HN 0.334 nan 8.210 nan 0.000 0.424 155 E N 1.798 121.809 120.200 -0.316 0.000 2.017 155 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 155 E C -0.501 176.075 176.600 -0.040 0.000 0.997 155 E CA 1.803 58.144 56.400 -0.099 0.000 0.804 155 E CB -1.179 28.676 29.700 0.257 0.000 0.757 155 E HN 0.291 nan 8.360 nan 0.000 0.448 156 P HA -0.132 nan 4.420 nan 0.000 0.217 156 P C 1.926 179.224 177.300 -0.002 0.000 1.151 156 P CA 0.821 63.959 63.100 0.063 0.000 0.828 156 P CB -0.148 31.586 31.700 0.057 0.000 0.788 157 L N 0.514 121.675 121.223 -0.103 0.000 2.083 157 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 157 L C 2.323 179.112 176.870 -0.135 0.000 1.083 157 L CA 1.940 56.707 54.840 -0.123 0.000 0.752 157 L CB -1.477 40.471 42.059 -0.185 0.000 0.899 157 L HN -0.148 nan 8.230 nan 0.000 0.433 158 S N -1.281 114.259 115.700 -0.268 0.000 2.419 158 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 158 S C 1.959 176.633 174.600 0.123 0.000 1.016 158 S CA 1.225 59.279 58.200 -0.242 0.000 0.974 158 S CB -0.363 62.389 63.200 -0.747 0.000 0.786 158 S HN 0.362 nan 8.310 nan 0.000 0.492 159 V N 1.487 121.537 119.914 0.226 0.000 2.407 159 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 159 V C 2.559 178.769 176.094 0.193 0.000 1.055 159 V CA 1.918 64.400 62.300 0.303 0.000 1.049 159 V CB -1.326 30.641 31.823 0.239 0.000 0.662 159 V HN 0.585 nan 8.190 nan 0.000 0.455 160 G N -0.430 108.436 108.800 0.110 0.000 2.403 160 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 160 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 160 G C 1.562 176.504 174.900 0.071 0.000 1.154 160 G CA 0.624 45.768 45.100 0.073 0.000 0.784 160 G HN 0.470 nan 8.290 nan 0.000 0.538 161 I N -0.103 120.507 120.570 0.067 0.000 2.202 161 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 161 I C 2.514 178.709 176.117 0.130 0.000 1.091 161 I CA 1.376 62.714 61.300 0.064 0.000 1.368 161 I CB -0.333 37.681 38.000 0.024 0.000 1.058 161 I HN 0.166 nan 8.210 nan 0.000 0.410 162 H N 1.178 120.300 119.070 0.086 0.000 2.353 162 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 162 H C 2.148 177.522 175.328 0.076 0.000 1.090 162 H CA 1.680 57.791 56.048 0.104 0.000 1.327 162 H CB -0.027 29.836 29.762 0.168 0.000 1.383 162 H HN 0.298 nan 8.280 nan 0.000 0.508 163 A N -0.481 122.392 122.820 0.088 0.000 1.877 163 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 163 A C 2.750 180.326 177.584 -0.013 0.000 1.186 163 A CA 1.514 53.556 52.037 0.010 0.000 0.620 163 A CB -1.174 17.860 19.000 0.055 0.000 0.822 163 A HN 0.625 nan 8.150 nan 0.000 0.443 164 C N -1.182 118.128 119.300 0.016 0.000 2.435 164 C HA -0.014 4.446 4.460 -0.000 0.000 0.279 164 C C 2.860 177.855 174.990 0.007 0.000 1.321 164 C CA 0.876 59.905 59.018 0.019 0.000 1.752 164 C CB -1.327 26.430 27.740 0.028 0.000 1.959 164 C HN 0.586 nan 8.230 nan 0.000 0.500 165 R N 0.531 121.026 120.500 -0.008 0.000 2.062 165 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 165 R C 2.493 178.764 176.300 -0.048 0.000 1.136 165 R CA 1.122 57.213 56.100 -0.015 0.000 0.948 165 R CB -0.268 30.033 30.300 0.001 0.000 0.845 165 R HN 0.531 nan 8.270 nan 0.000 0.430 166 R N -0.318 120.106 120.500 -0.126 0.000 2.152 166 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 166 R C 2.147 178.417 176.300 -0.050 0.000 1.117 166 R CA 1.325 57.352 56.100 -0.122 0.000 0.981 166 R CB -0.316 29.857 30.300 -0.211 0.000 0.870 166 R HN 0.340 nan 8.270 nan 0.000 0.451 167 G N -0.408 108.376 108.800 -0.027 0.000 2.623 167 G HA2 0.055 4.014 3.960 -0.000 0.000 0.214 167 G HA3 0.055 4.014 3.960 -0.000 0.000 0.214 167 G C 0.914 175.836 174.900 0.036 0.000 1.138 167 G CA 0.529 45.630 45.100 0.002 0.000 0.794 167 G HN 0.461 nan 8.290 nan 0.000 0.535 168 G N -0.785 108.041 108.800 0.044 0.000 2.137 168 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 168 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 168 G C 0.277 175.268 174.900 0.151 0.000 1.002 168 G CA 0.023 45.172 45.100 0.081 0.000 0.702 168 G HN 0.702 nan 8.290 nan 0.000 0.515 169 V N 0.579 120.574 119.914 0.135 0.000 2.557 169 V HA 0.512 4.631 4.120 -0.000 0.000 0.301 169 V C 0.982 177.078 176.094 0.005 0.000 1.026 169 V CA 1.587 64.000 62.300 0.188 0.000 1.137 169 V CB 1.120 33.009 31.823 0.109 0.000 0.917 169 V HN 0.711 nan 8.190 nan 0.000 0.484 170 T N 4.210 118.620 114.554 -0.239 0.000 2.671 170 T HA 0.425 4.775 4.350 -0.000 0.000 0.300 170 T C -0.918 173.564 174.700 -0.362 0.000 1.238 170 T CA -0.850 61.063 62.100 -0.311 0.000 1.020 170 T CB 0.986 69.675 68.868 -0.298 0.000 1.503 170 T HN 0.492 nan 8.240 nan 0.000 0.497 171 L N 2.458 123.546 121.223 -0.226 0.000 2.706 171 L HA 0.339 4.679 4.340 -0.000 0.000 0.282 171 L C 1.556 178.345 176.870 -0.135 0.000 1.219 171 L CA 2.510 57.265 54.840 -0.141 0.000 0.935 171 L CB -0.372 41.632 42.059 -0.092 0.000 1.204 171 L HN 1.117 nan 8.230 nan 0.000 0.491 172 G N 2.173 110.944 108.800 -0.049 0.000 2.179 172 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.260 172 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.260 172 G C 0.537 175.501 174.900 0.105 0.000 0.977 172 G CA 0.464 45.573 45.100 0.015 0.000 0.641 172 G HN 0.851 nan 8.290 nan 0.000 0.533 173 H N 0.880 119.952 119.070 0.003 0.000 2.852 173 H HA 0.344 4.900 4.556 -0.000 0.000 0.362 173 H C 0.160 175.491 175.328 0.005 0.000 1.122 173 H CA -0.003 56.047 56.048 0.004 0.000 1.419 173 H CB 0.518 30.282 29.762 0.004 0.000 1.401 173 H HN -0.038 nan 8.280 nan 0.000 0.609 174 K N 2.759 123.215 120.400 0.095 0.000 2.265 174 K HA 0.310 4.630 4.320 -0.000 0.000 0.267 174 K C -1.051 175.554 176.600 0.008 0.000 0.994 174 K CA -0.580 55.730 56.287 0.038 0.000 0.860 174 K CB 1.929 34.437 32.500 0.013 0.000 1.099 174 K HN 0.220 nan 8.250 nan 0.000 0.448 175 V N 3.779 123.707 119.914 0.024 0.000 2.540 175 V HA 0.355 4.474 4.120 -0.000 0.000 0.302 175 V C -0.582 175.518 176.094 0.009 0.000 1.035 175 V CA -1.161 61.147 62.300 0.013 0.000 0.873 175 V CB 1.899 33.743 31.823 0.036 0.000 0.992 175 V HN 0.563 nan 8.190 nan 0.000 0.428 176 L N 6.136 127.361 121.223 0.002 0.000 2.295 176 L HA 0.730 5.070 4.340 -0.000 0.000 0.285 176 L C -0.567 176.307 176.870 0.008 0.000 1.035 176 L CA 0.104 54.947 54.840 0.005 0.000 0.806 176 L CB 1.660 43.721 42.059 0.004 0.000 1.214 176 L HN 0.434 nan 8.230 nan 0.000 0.426 177 V N 4.968 124.888 119.914 0.010 0.000 2.349 177 V HA 0.260 4.380 4.120 -0.000 0.000 0.284 177 V C -0.467 175.633 176.094 0.010 0.000 1.014 177 V CA -0.572 61.735 62.300 0.011 0.000 0.826 177 V CB 1.143 32.974 31.823 0.014 0.000 1.009 177 V HN 0.904 nan 8.190 nan 0.000 0.431 178 C N 4.509 123.815 119.300 0.009 0.000 2.322 178 C HA 0.753 5.213 4.460 -0.000 0.000 0.343 178 C C 0.994 175.990 174.990 0.010 0.000 1.190 178 C CA -0.136 58.887 59.018 0.008 0.000 1.704 178 C CB -1.112 26.630 27.740 0.004 0.000 2.293 178 C HN 1.295 nan 8.230 nan 0.000 0.523 179 G N 2.527 111.333 108.800 0.010 0.000 3.226 179 G HA2 0.377 4.337 3.960 -0.000 0.000 0.685 179 G HA3 0.377 4.337 3.960 -0.000 0.000 0.685 179 G C -0.194 174.713 174.900 0.011 0.000 1.207 179 G CA -0.201 44.905 45.100 0.011 0.000 0.877 179 G HN 1.306 nan 8.290 nan 0.000 0.585 180 A N 1.453 124.277 122.820 0.008 0.000 2.610 180 A HA 0.764 5.084 4.320 -0.000 0.000 0.286 180 A C 1.444 179.030 177.584 0.004 0.000 1.306 180 A CA 1.182 53.223 52.037 0.006 0.000 0.942 180 A CB -0.161 18.840 19.000 0.002 0.000 1.112 180 A HN 2.111 nan 8.150 nan 0.000 0.527 181 G N 0.236 109.040 108.800 0.008 0.000 2.553 181 G HA2 0.401 4.360 3.960 -0.000 0.000 0.278 181 G HA3 0.401 4.360 3.960 -0.000 0.000 0.278 181 G C -0.744 174.166 174.900 0.017 0.000 1.349 181 G CA -0.644 44.459 45.100 0.006 0.000 1.037 181 G HN 0.105 nan 8.290 nan 0.000 0.508 182 P HA -0.110 nan 4.420 nan 0.000 0.218 182 P C 1.803 179.132 177.300 0.048 0.000 1.148 182 P CA 0.860 63.983 63.100 0.039 0.000 0.822 182 P CB 0.171 31.908 31.700 0.061 0.000 0.784 183 I N 0.261 120.866 120.570 0.058 0.000 2.252 183 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 183 I C 2.703 178.847 176.117 0.044 0.000 1.102 183 I CA 1.740 63.076 61.300 0.061 0.000 1.385 183 I CB -2.185 35.856 38.000 0.068 0.000 1.064 183 I HN 0.017 nan 8.210 nan 0.000 0.414 184 G N 0.467 109.288 108.800 0.035 0.000 2.432 184 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 184 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 184 G C 1.620 176.533 174.900 0.021 0.000 1.135 184 G CA 0.365 45.480 45.100 0.026 0.000 0.767 184 G HN 0.128 nan 8.290 nan 0.000 0.550 185 M N 1.083 120.695 119.600 0.020 0.000 2.077 185 M HA -0.046 4.434 4.480 -0.000 0.000 0.261 185 M C 2.988 179.296 176.300 0.012 0.000 1.070 185 M CA 1.295 56.603 55.300 0.014 0.000 1.125 185 M CB -1.347 31.260 32.600 0.012 0.000 1.339 185 M HN 0.258 nan 8.290 nan 0.000 0.409 186 V N -2.646 117.278 119.914 0.016 0.000 2.407 186 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 186 V C 2.165 178.267 176.094 0.012 0.000 1.055 186 V CA 2.158 64.463 62.300 0.009 0.000 1.049 186 V CB -1.963 29.866 31.823 0.011 0.000 0.662 186 V HN 0.345 nan 8.190 nan 0.000 0.455 187 T N 1.382 115.950 114.554 0.023 0.000 2.746 187 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 187 T C 1.829 176.540 174.700 0.018 0.000 1.039 187 T CA 2.136 64.251 62.100 0.025 0.000 1.142 187 T CB -0.408 68.478 68.868 0.030 0.000 0.866 187 T HN 0.509 nan 8.240 nan 0.000 0.444 188 L N 1.131 122.363 121.223 0.015 0.000 1.994 188 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 188 L C 2.156 179.030 176.870 0.007 0.000 1.071 188 L CA 1.684 56.532 54.840 0.012 0.000 0.745 188 L CB -0.858 41.206 42.059 0.010 0.000 0.892 188 L HN 0.235 nan 8.230 nan 0.000 0.431 189 L N -1.303 119.921 121.223 0.002 0.000 2.042 189 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 189 L C 2.449 179.315 176.870 -0.007 0.000 1.076 189 L CA 1.234 56.071 54.840 -0.005 0.000 0.749 189 L CB -0.703 41.348 42.059 -0.012 0.000 0.893 189 L HN 0.186 nan 8.230 nan 0.000 0.432 190 V N -0.100 119.812 119.914 -0.005 0.000 2.358 190 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 190 V C 2.755 178.852 176.094 0.004 0.000 1.047 190 V CA 1.669 63.966 62.300 -0.005 0.000 1.035 190 V CB -0.827 30.996 31.823 0.001 0.000 0.658 190 V HN 0.466 nan 8.190 nan 0.000 0.452 191 A N -0.192 122.635 122.820 0.013 0.000 1.908 191 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 191 A C 2.314 179.907 177.584 0.015 0.000 1.181 191 A CA 1.788 53.837 52.037 0.021 0.000 0.627 191 A CB -0.401 18.617 19.000 0.029 0.000 0.818 191 A HN 0.449 nan 8.150 nan 0.000 0.445 192 K N -0.373 120.032 120.400 0.009 0.000 2.025 192 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 192 K C 2.271 178.869 176.600 -0.003 0.000 1.049 192 K CA 1.231 57.521 56.287 0.004 0.000 0.933 192 K CB -0.636 31.865 32.500 0.002 0.000 0.714 192 K HN 0.443 nan 8.250 nan 0.000 0.438 193 A N 1.162 123.978 122.820 -0.007 0.000 2.070 193 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 193 A C 2.012 179.587 177.584 -0.014 0.000 1.159 193 A CA 1.308 53.337 52.037 -0.013 0.000 0.656 193 A CB -0.423 18.566 19.000 -0.018 0.000 0.800 193 A HN 0.227 nan 8.150 nan 0.000 0.453 194 M N -1.635 117.958 119.600 -0.011 0.000 2.561 194 M HA 0.168 4.648 4.480 -0.000 0.000 0.238 194 M C 1.271 177.555 176.300 -0.027 0.000 1.131 194 M CA 0.829 56.119 55.300 -0.016 0.000 1.046 194 M CB 0.346 32.940 32.600 -0.010 0.000 1.532 194 M HN 0.623 nan 8.290 nan 0.000 0.497 195 G N 0.635 109.424 108.800 -0.019 0.000 2.148 195 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.203 195 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.203 195 G C 0.112 175.004 174.900 -0.014 0.000 0.993 195 G CA -0.131 44.955 45.100 -0.024 0.000 0.661 195 G HN 0.639 nan 8.290 nan 0.000 0.518 196 A N 0.263 123.088 122.820 0.008 0.000 2.488 196 A HA 0.755 5.075 4.320 -0.000 0.000 0.249 196 A C 1.695 179.298 177.584 0.032 0.000 1.083 196 A CA 1.094 53.156 52.037 0.041 0.000 0.768 196 A CB 0.530 19.565 19.000 0.058 0.000 1.017 196 A HN 1.768 nan 8.150 nan 0.000 0.496 197 A N 2.276 125.120 122.820 0.041 0.000 1.930 197 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 197 A C 1.002 178.602 177.584 0.026 0.000 1.175 197 A CA 1.253 53.307 52.037 0.029 0.000 0.627 197 A CB -0.078 18.942 19.000 0.033 0.000 0.815 197 A HN 0.837 nan 8.150 nan 0.000 0.443 198 Q N -0.928 118.892 119.800 0.033 0.000 2.309 198 Q HA 0.539 4.878 4.340 -0.000 0.000 0.273 198 Q C -1.980 174.036 176.000 0.027 0.000 1.040 198 Q CA -0.480 55.338 55.803 0.025 0.000 0.834 198 Q CB 2.677 31.428 28.738 0.021 0.000 1.345 198 Q HN 0.065 nan 8.270 nan 0.000 0.414 199 V N 2.105 122.031 119.914 0.020 0.000 2.444 199 V HA 0.390 4.510 4.120 -0.000 0.000 0.294 199 V C -0.626 175.476 176.094 0.014 0.000 1.022 199 V CA -0.750 61.562 62.300 0.019 0.000 0.850 199 V CB 1.852 33.686 31.823 0.018 0.000 0.992 199 V HN 0.563 nan 8.190 nan 0.000 0.426 200 V N 7.083 127.005 119.914 0.013 0.000 2.398 200 V HA 0.679 4.798 4.120 -0.000 0.000 0.286 200 V C -0.513 175.587 176.094 0.010 0.000 1.026 200 V CA -0.097 62.209 62.300 0.010 0.000 0.868 200 V CB 1.923 33.752 31.823 0.010 0.000 0.982 200 V HN 0.629 nan 8.190 nan 0.000 0.443 201 V N 6.156 126.075 119.914 0.009 0.000 2.495 201 V HA 0.643 4.763 4.120 -0.000 0.000 0.298 201 V C 0.313 176.411 176.094 0.007 0.000 1.031 201 V CA -0.134 62.171 62.300 0.008 0.000 0.871 201 V CB 2.065 33.893 31.823 0.008 0.000 0.988 201 V HN 1.047 nan 8.190 nan 0.000 0.432 202 T N 0.679 115.238 114.554 0.007 0.000 2.940 202 T HA 0.853 5.202 4.350 -0.000 0.000 0.288 202 T C -0.966 173.737 174.700 0.006 0.000 1.033 202 T CA -0.597 61.507 62.100 0.007 0.000 1.033 202 T CB 2.297 71.169 68.868 0.007 0.000 1.079 202 T HN 0.768 nan 8.240 nan 0.000 0.496 203 D N -0.425 119.977 120.400 0.005 0.000 2.798 203 D HA 0.229 4.869 4.640 -0.000 0.000 0.265 203 D C 0.373 176.674 176.300 0.002 0.000 1.223 203 D CA -0.704 53.298 54.000 0.003 0.000 0.743 203 D CB 0.779 41.580 40.800 0.002 0.000 1.276 203 D HN 0.490 nan 8.370 nan 0.000 0.421 204 L N 0.229 121.453 121.223 0.002 0.000 2.270 204 L HA 0.183 4.523 4.340 -0.000 0.000 0.210 204 L C 1.059 177.928 176.870 -0.001 0.000 1.104 204 L CA 0.500 55.341 54.840 0.001 0.000 0.804 204 L CB -0.066 41.993 42.059 0.001 0.000 0.937 204 L HN 0.235 nan 8.230 nan 0.000 0.450 205 S N -0.144 115.555 115.700 -0.002 0.000 2.438 205 S HA 0.476 4.946 4.470 -0.000 0.000 0.293 205 S C 1.009 175.608 174.600 -0.003 0.000 1.141 205 S CA -0.188 58.010 58.200 -0.004 0.000 1.080 205 S CB 1.792 64.987 63.200 -0.008 0.000 0.978 205 S HN 0.220 nan 8.310 nan 0.000 0.479 206 A N 4.647 127.466 122.820 -0.002 0.000 1.969 206 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 206 A C 2.129 179.712 177.584 -0.002 0.000 1.169 206 A CA 2.024 54.060 52.037 -0.001 0.000 0.635 206 A CB -1.303 17.697 19.000 -0.000 0.000 0.810 206 A HN 0.812 nan 8.150 nan 0.000 0.445 207 T N -0.114 114.438 114.554 -0.003 0.000 2.708 207 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 207 T C 2.024 176.722 174.700 -0.004 0.000 1.037 207 T CA 1.479 63.577 62.100 -0.003 0.000 1.146 207 T CB -0.232 68.633 68.868 -0.004 0.000 0.865 207 T HN 0.517 nan 8.240 nan 0.000 0.435 208 R N 0.629 121.125 120.500 -0.006 0.000 2.148 208 R HA 0.108 4.448 4.340 -0.000 0.000 0.227 208 R C 2.393 178.692 176.300 -0.003 0.000 1.103 208 R CA 0.775 56.871 56.100 -0.007 0.000 0.983 208 R CB -0.496 29.798 30.300 -0.010 0.000 0.874 208 R HN 0.387 nan 8.270 nan 0.000 0.451 209 L N -0.009 121.213 121.223 -0.001 0.000 2.156 209 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 209 L C 2.622 179.492 176.870 0.000 0.000 1.095 209 L CA 0.896 55.736 54.840 0.000 0.000 0.770 209 L CB -0.407 41.652 42.059 0.001 0.000 0.914 209 L HN 0.169 nan 8.230 nan 0.000 0.439 210 S N -0.189 115.511 115.700 -0.000 0.000 2.368 210 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 210 S C 2.160 176.760 174.600 -0.000 0.000 1.030 210 S CA 1.255 59.455 58.200 -0.000 0.000 0.999 210 S CB -0.036 63.163 63.200 -0.000 0.000 0.844 210 S HN 0.178 nan 8.310 nan 0.000 0.459 211 K N 1.363 121.763 120.400 -0.000 0.000 2.097 211 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 211 K C 2.158 178.758 176.600 0.000 0.000 1.050 211 K CA 1.250 57.536 56.287 -0.000 0.000 0.938 211 K CB -0.920 31.580 32.500 -0.000 0.000 0.718 211 K HN 0.381 nan 8.250 nan 0.000 0.442 212 A N 1.590 124.410 122.820 0.001 0.000 1.902 212 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 212 A C 2.130 179.715 177.584 0.002 0.000 1.181 212 A CA 1.462 53.500 52.037 0.002 0.000 0.623 212 A CB -0.347 18.655 19.000 0.003 0.000 0.818 212 A HN 0.137 nan 8.150 nan 0.000 0.443 213 K N 0.027 120.427 120.400 0.001 0.000 2.097 213 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 213 K C 1.833 178.433 176.600 -0.000 0.000 1.049 213 K CA 1.625 57.912 56.287 0.001 0.000 0.933 213 K CB -0.369 32.132 32.500 0.001 0.000 0.717 213 K HN 0.705 nan 8.250 nan 0.000 0.442 214 E N 0.342 120.541 120.200 -0.001 0.000 2.118 214 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 214 E C 1.751 178.350 176.600 -0.003 0.000 0.992 214 E CA 1.305 57.704 56.400 -0.002 0.000 0.804 214 E CB -0.124 29.574 29.700 -0.002 0.000 0.741 214 E HN 0.474 nan 8.360 nan 0.000 0.458 215 I N -4.387 116.182 120.570 -0.002 0.000 3.875 215 I HA 0.377 4.546 4.170 -0.000 0.000 0.329 215 I C 1.173 177.288 176.117 -0.002 0.000 1.295 215 I CA 0.478 61.776 61.300 -0.003 0.000 1.129 215 I CB 0.735 38.733 38.000 -0.002 0.000 1.008 215 I HN 0.093 nan 8.210 nan 0.000 0.413 216 G N 1.158 109.958 108.800 -0.001 0.000 2.485 216 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.181 216 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.181 216 G C 0.488 175.389 174.900 0.003 0.000 0.999 216 G CA -0.253 44.847 45.100 0.000 0.000 0.721 216 G HN 0.700 nan 8.290 nan 0.000 0.486 217 A N 0.952 123.774 122.820 0.004 0.000 2.548 217 A HA 0.443 4.763 4.320 -0.000 0.000 0.247 217 A C 1.226 178.814 177.584 0.005 0.000 1.067 217 A CA 1.111 53.151 52.037 0.005 0.000 0.757 217 A CB 0.172 19.175 19.000 0.005 0.000 0.996 217 A HN 0.265 nan 8.150 nan 0.000 0.504 218 D N 1.348 121.752 120.400 0.007 0.000 2.194 218 D HA 0.083 4.722 4.640 -0.000 0.000 0.204 218 D C 0.278 176.582 176.300 0.006 0.000 0.964 218 D CA 1.314 55.319 54.000 0.007 0.000 0.846 218 D CB 0.088 40.893 40.800 0.009 0.000 0.962 218 D HN 0.530 nan 8.370 nan 0.000 0.490 219 L N -0.080 121.147 121.223 0.007 0.000 2.465 219 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 219 L C -0.788 176.085 176.870 0.006 0.000 0.988 219 L CA -1.035 53.809 54.840 0.006 0.000 0.827 219 L CB 2.883 44.947 42.059 0.007 0.000 1.397 219 L HN -0.262 nan 8.230 nan 0.000 0.410 220 V N 0.085 120.002 119.914 0.005 0.000 3.007 220 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 220 V C -1.443 174.653 176.094 0.005 0.000 1.120 220 V CA -0.857 61.446 62.300 0.005 0.000 0.980 220 V CB 2.366 34.191 31.823 0.004 0.000 1.033 220 V HN 0.586 nan 8.190 nan 0.000 0.429 221 L N 2.331 123.557 121.223 0.005 0.000 2.482 221 L HA 0.533 4.873 4.340 -0.000 0.000 0.269 221 L C -0.442 176.431 176.870 0.004 0.000 0.967 221 L CA -0.102 54.741 54.840 0.005 0.000 0.851 221 L CB 1.862 43.925 42.059 0.006 0.000 1.242 221 L HN 1.031 nan 8.230 nan 0.000 0.404 222 Q N 4.525 124.327 119.800 0.003 0.000 2.286 222 Q HA 0.472 4.812 4.340 -0.000 0.000 0.257 222 Q C -1.043 174.959 176.000 0.003 0.000 0.941 222 Q CA -0.551 55.254 55.803 0.003 0.000 0.912 222 Q CB 0.978 29.717 28.738 0.002 0.000 1.192 222 Q HN 0.594 nan 8.270 nan 0.000 0.410 223 I N 3.071 123.643 120.570 0.004 0.000 2.437 223 I HA 0.166 4.336 4.170 -0.000 0.000 0.298 223 I C 0.788 176.907 176.117 0.003 0.000 0.984 223 I CA 0.008 61.311 61.300 0.004 0.000 1.214 223 I CB 1.302 39.306 38.000 0.006 0.000 1.365 223 I HN 0.919 nan 8.210 nan 0.000 0.469 224 S N 5.434 121.136 115.700 0.003 0.000 3.316 224 S HA 0.326 4.796 4.470 -0.000 0.000 0.174 224 S C 0.808 175.410 174.600 0.003 0.000 0.734 224 S CA -0.305 57.896 58.200 0.003 0.000 0.861 224 S CB 0.597 63.798 63.200 0.002 0.000 1.009 224 S HN 0.574 nan 8.310 nan 0.000 0.728 225 K N 1.060 121.462 120.400 0.003 0.000 2.501 225 K HA 0.369 4.688 4.320 -0.000 0.000 0.204 225 K C -0.862 175.740 176.600 0.004 0.000 1.067 225 K CA -0.064 56.225 56.287 0.003 0.000 1.060 225 K CB 0.777 33.279 32.500 0.002 0.000 0.873 225 K HN 0.376 nan 8.250 nan 0.000 0.540 226 E N 1.726 121.929 120.200 0.004 0.000 2.438 226 E HA -0.034 4.316 4.350 -0.000 0.000 0.261 226 E C 0.275 176.881 176.600 0.009 0.000 1.103 226 E CA 0.057 56.460 56.400 0.004 0.000 0.959 226 E CB 0.528 30.231 29.700 0.005 0.000 0.958 226 E HN 0.153 nan 8.360 nan 0.000 0.447 227 S N 1.543 117.248 115.700 0.009 0.000 2.645 227 S HA 0.226 4.696 4.470 -0.000 0.000 0.266 227 S C -1.864 172.759 174.600 0.038 0.000 1.258 227 S CA -1.207 57.004 58.200 0.019 0.000 0.990 227 S CB 1.168 64.373 63.200 0.008 0.000 0.967 227 S HN 0.194 nan 8.310 nan 0.000 0.556 228 P HA -0.104 nan 4.420 nan 0.000 0.215 228 P C 1.302 178.703 177.300 0.169 0.000 1.153 228 P CA 1.339 64.521 63.100 0.137 0.000 0.853 228 P CB -0.041 31.778 31.700 0.199 0.000 0.788 229 Q N -0.280 119.562 119.800 0.071 0.000 2.124 229 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 229 Q C 2.045 178.014 176.000 -0.051 0.000 0.977 229 Q CA 1.514 57.247 55.803 -0.117 0.000 0.850 229 Q CB -0.795 27.775 28.738 -0.280 0.000 0.901 229 Q HN 0.423 nan 8.270 nan 0.000 0.429 230 E N -0.019 120.168 120.200 -0.023 0.000 2.072 230 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 230 E C 1.799 178.401 176.600 0.003 0.000 0.985 230 E CA 0.831 57.222 56.400 -0.014 0.000 0.801 230 E CB -0.077 29.617 29.700 -0.010 0.000 0.750 230 E HN 0.250 nan 8.360 nan 0.000 0.452 231 I N 1.470 122.052 120.570 0.020 0.000 2.163 231 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 231 I C 2.559 178.693 176.117 0.029 0.000 1.085 231 I CA 1.344 62.659 61.300 0.024 0.000 1.347 231 I CB -1.555 36.465 38.000 0.032 0.000 1.044 231 I HN 0.041 nan 8.210 nan 0.000 0.408 232 A N 0.792 123.640 122.820 0.048 0.000 1.908 232 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 232 A C 2.514 180.113 177.584 0.026 0.000 1.181 232 A CA 1.578 53.648 52.037 0.055 0.000 0.627 232 A CB -0.598 18.463 19.000 0.102 0.000 0.818 232 A HN 0.347 nan 8.150 nan 0.000 0.445 233 R N -0.471 120.033 120.500 0.006 0.000 2.066 233 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 233 R C 2.276 178.577 176.300 0.002 0.000 1.131 233 R CA 1.565 57.663 56.100 -0.003 0.000 0.955 233 R CB -0.300 29.989 30.300 -0.018 0.000 0.851 233 R HN 0.514 nan 8.270 nan 0.000 0.432 234 K N 0.246 120.648 120.400 0.003 0.000 2.032 234 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 234 K C 2.118 178.722 176.600 0.007 0.000 1.048 234 K CA 1.505 57.794 56.287 0.004 0.000 0.927 234 K CB -0.234 32.269 32.500 0.005 0.000 0.712 234 K HN 0.002 nan 8.250 nan 0.000 0.441 235 V N 1.641 121.562 119.914 0.011 0.000 2.287 235 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 235 V C 2.353 178.454 176.094 0.011 0.000 1.053 235 V CA 2.143 64.450 62.300 0.012 0.000 1.027 235 V CB -0.463 31.370 31.823 0.017 0.000 0.646 235 V HN 0.440 nan 8.190 nan 0.000 0.447 236 E N 0.223 120.431 120.200 0.013 0.000 2.153 236 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 236 E C 2.231 178.836 176.600 0.008 0.000 0.988 236 E CA 1.283 57.690 56.400 0.011 0.000 0.811 236 E CB -0.447 29.261 29.700 0.014 0.000 0.746 236 E HN 0.569 nan 8.360 nan 0.000 0.466 237 G N 0.501 109.305 108.800 0.006 0.000 2.421 237 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 237 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 237 G C 1.488 176.391 174.900 0.004 0.000 1.171 237 G CA 0.763 45.866 45.100 0.004 0.000 0.775 237 G HN 0.276 nan 8.290 nan 0.000 0.543 238 Q N -0.304 119.499 119.800 0.005 0.000 2.119 238 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 238 Q C 2.642 178.646 176.000 0.007 0.000 0.972 238 Q CA 0.738 56.544 55.803 0.006 0.000 0.847 238 Q CB -0.164 28.578 28.738 0.006 0.000 0.903 238 Q HN 0.444 nan 8.270 nan 0.000 0.433 239 L N -1.062 120.166 121.223 0.007 0.000 2.270 239 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 239 L C 1.409 178.284 176.870 0.008 0.000 1.104 239 L CA 0.687 55.532 54.840 0.008 0.000 0.804 239 L CB -0.148 41.916 42.059 0.008 0.000 0.937 239 L HN 0.457 nan 8.230 nan 0.000 0.450 240 G N -0.080 108.724 108.800 0.007 0.000 2.159 240 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 240 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 240 G C 0.175 175.079 174.900 0.007 0.000 0.977 240 G CA 0.061 45.165 45.100 0.006 0.000 0.652 240 G HN 0.529 nan 8.290 nan 0.000 0.531 241 C N -2.760 116.545 119.300 0.007 0.000 3.233 241 C HA 0.765 5.225 4.460 -0.000 0.000 0.358 241 C C -0.355 174.639 174.990 0.007 0.000 1.461 241 C CA -1.483 57.539 59.018 0.007 0.000 1.180 241 C CB 1.061 28.805 27.740 0.007 0.000 1.604 241 C HN 0.474 nan 8.230 nan 0.000 0.437 242 K N 1.881 122.284 120.400 0.005 0.000 2.183 242 K HA 0.594 4.914 4.320 -0.000 0.000 0.274 242 K C -2.609 173.983 176.600 -0.013 0.000 1.009 242 K CA -1.193 55.097 56.287 0.005 0.000 0.888 242 K CB 1.226 33.735 32.500 0.014 0.000 1.078 242 K HN 0.581 nan 8.250 nan 0.000 0.459 243 P HA 0.032 nan 4.420 nan 0.000 0.271 243 P C -0.511 176.737 177.300 -0.088 0.000 1.216 243 P CA 0.045 63.119 63.100 -0.044 0.000 0.771 243 P CB 0.998 32.682 31.700 -0.026 0.000 0.864 244 E N 0.875 120.968 120.200 -0.179 0.000 2.204 244 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 244 E C 0.254 176.710 176.600 -0.239 0.000 0.989 244 E CA 0.996 57.226 56.400 -0.282 0.000 0.824 244 E CB 0.004 29.318 29.700 -0.643 0.000 0.756 244 E HN 0.253 nan 8.360 nan 0.000 0.477 245 V N 0.018 119.823 119.914 -0.183 0.000 2.760 245 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 245 V C -0.446 175.623 176.094 -0.041 0.000 1.077 245 V CA -0.898 61.348 62.300 -0.091 0.000 0.910 245 V CB 2.363 34.155 31.823 -0.051 0.000 1.008 245 V HN -0.149 nan 8.190 nan 0.000 0.424 246 T N 5.292 119.831 114.554 -0.024 0.000 2.841 246 T HA 0.647 4.997 4.350 -0.000 0.000 0.285 246 T C -0.524 174.173 174.700 -0.005 0.000 0.991 246 T CA -0.174 61.919 62.100 -0.011 0.000 0.966 246 T CB 1.078 69.940 68.868 -0.010 0.000 0.962 246 T HN 0.436 nan 8.240 nan 0.000 0.438 247 I N 2.920 123.491 120.570 0.002 0.000 2.371 247 I HA 0.277 4.447 4.170 -0.000 0.000 0.282 247 I C 0.246 176.368 176.117 0.008 0.000 1.031 247 I CA -0.749 60.556 61.300 0.007 0.000 1.180 247 I CB 1.106 39.115 38.000 0.016 0.000 1.336 247 I HN 0.380 nan 8.210 nan 0.000 0.467 248 E N 5.171 125.374 120.200 0.004 0.000 2.180 248 E HA 0.164 4.514 4.350 -0.000 0.000 0.283 248 E C -0.200 176.406 176.600 0.012 0.000 1.061 248 E CA -0.031 56.370 56.400 0.003 0.000 0.861 248 E CB 1.272 30.968 29.700 -0.007 0.000 1.056 248 E HN 0.683 nan 8.360 nan 0.000 0.407 249 C N 2.413 121.722 119.300 0.015 0.000 3.183 249 C HA 0.071 4.530 4.460 -0.000 0.000 0.285 249 C C 1.981 176.984 174.990 0.023 0.000 1.313 249 C CA 0.443 59.475 59.018 0.024 0.000 1.711 249 C CB -0.808 26.949 27.740 0.029 0.000 2.135 249 C HN 0.786 nan 8.230 nan 0.000 0.651 250 T N -2.926 111.637 114.554 0.014 0.000 3.039 250 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 250 T C 1.778 176.484 174.700 0.009 0.000 1.052 250 T CA 1.467 63.576 62.100 0.014 0.000 1.125 250 T CB -0.061 68.812 68.868 0.009 0.000 0.908 250 T HN 0.827 nan 8.240 nan 0.000 0.473 251 G N 1.630 110.431 108.800 0.002 0.000 2.179 251 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.260 251 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.260 251 G C 0.315 175.208 174.900 -0.012 0.000 0.977 251 G CA 0.049 45.146 45.100 -0.006 0.000 0.641 251 G HN 1.251 nan 8.290 nan 0.000 0.533 252 A N 0.228 123.042 122.820 -0.009 0.000 2.401 252 A HA 0.674 4.994 4.320 -0.000 0.000 0.259 252 A C 1.168 178.739 177.584 -0.020 0.000 1.103 252 A CA 1.143 53.173 52.037 -0.012 0.000 0.789 252 A CB 0.475 19.472 19.000 -0.006 0.000 1.035 252 A HN 0.630 nan 8.150 nan 0.000 0.491 253 E N 2.605 122.791 120.200 -0.023 0.000 2.049 253 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 253 E C 2.004 178.583 176.600 -0.036 0.000 1.007 253 E CA 1.797 58.178 56.400 -0.031 0.000 0.809 253 E CB -0.184 29.500 29.700 -0.027 0.000 0.749 253 E HN 0.828 nan 8.360 nan 0.000 0.450 254 A N 0.459 123.266 122.820 -0.022 0.000 1.883 254 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 254 A C 2.384 179.955 177.584 -0.021 0.000 1.186 254 A CA 2.108 54.136 52.037 -0.015 0.000 0.624 254 A CB -1.027 17.972 19.000 -0.002 0.000 0.822 254 A HN 0.371 nan 8.150 nan 0.000 0.444 255 S N -0.534 115.155 115.700 -0.018 0.000 2.368 255 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 255 S C 1.907 176.484 174.600 -0.037 0.000 1.030 255 S CA 1.438 59.627 58.200 -0.018 0.000 0.999 255 S CB -0.537 62.657 63.200 -0.010 0.000 0.844 255 S HN 0.482 nan 8.310 nan 0.000 0.459 256 I N 1.178 121.720 120.570 -0.048 0.000 2.226 256 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 256 I C 2.761 178.805 176.117 -0.122 0.000 1.100 256 I CA 1.372 62.631 61.300 -0.068 0.000 1.374 256 I CB -0.429 37.534 38.000 -0.062 0.000 1.057 256 I HN 0.428 nan 8.210 nan 0.000 0.413 257 Q N 0.466 120.178 119.800 -0.147 0.000 2.124 257 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 257 Q C 2.474 178.270 176.000 -0.340 0.000 0.977 257 Q CA 1.637 57.266 55.803 -0.290 0.000 0.850 257 Q CB -0.232 28.379 28.738 -0.212 0.000 0.901 257 Q HN 0.585 nan 8.270 nan 0.000 0.429 258 A N 0.829 123.583 122.820 -0.110 0.000 1.930 258 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 258 A C 2.265 179.839 177.584 -0.016 0.000 1.175 258 A CA 1.539 53.579 52.037 0.005 0.000 0.627 258 A CB -1.048 17.971 19.000 0.031 0.000 0.815 258 A HN 0.478 nan 8.150 nan 0.000 0.443 259 G N 0.084 108.851 108.800 -0.054 0.000 2.422 259 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 259 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 259 G C 1.508 176.385 174.900 -0.038 0.000 1.146 259 G CA 1.126 46.205 45.100 -0.034 0.000 0.769 259 G HN 0.489 nan 8.290 nan 0.000 0.547 260 I N -0.778 119.720 120.570 -0.119 0.000 2.202 260 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 260 I C 2.461 178.601 176.117 0.039 0.000 1.091 260 I CA 1.065 62.308 61.300 -0.094 0.000 1.368 260 I CB -0.315 37.538 38.000 -0.246 0.000 1.058 260 I HN 0.215 nan 8.210 nan 0.000 0.410 261 Y N 0.460 120.734 120.300 -0.043 0.000 2.293 261 Y HA -0.185 4.365 4.550 -0.001 0.000 0.291 261 Y C 2.645 178.558 175.900 0.023 0.000 1.137 261 Y CA 0.464 58.510 58.100 -0.090 0.000 1.202 261 Y CB -0.207 38.147 38.460 -0.177 0.000 0.990 261 Y HN 0.158 nan 8.280 nan 0.000 0.537 262 A N -0.397 122.520 122.820 0.161 0.000 1.935 262 A HA -0.009 4.310 4.320 -0.000 0.000 0.214 262 A C 1.245 178.870 177.584 0.070 0.000 1.178 262 A CA 0.530 52.625 52.037 0.097 0.000 0.640 262 A CB -0.799 18.237 19.000 0.060 0.000 0.825 262 A HN 0.148 nan 8.150 nan 0.000 0.447 263 T N 1.486 116.075 114.554 0.058 0.000 2.902 263 T HA 0.195 4.545 4.350 -0.000 0.000 0.301 263 T C 0.420 175.139 174.700 0.031 0.000 1.012 263 T CA -0.129 61.987 62.100 0.027 0.000 1.151 263 T CB 0.262 69.136 68.868 0.011 0.000 0.946 263 T HN 0.465 nan 8.240 nan 0.000 0.542 264 R N 2.505 123.004 120.500 -0.001 0.000 2.679 264 R HA 0.080 4.420 4.340 -0.000 0.000 0.268 264 R C 0.126 176.421 176.300 -0.009 0.000 1.044 264 R CA -0.164 55.933 56.100 -0.006 0.000 1.105 264 R CB 0.293 30.575 30.300 -0.031 0.000 0.989 264 R HN 0.622 nan 8.270 nan 0.000 0.447 265 S N 1.676 117.373 115.700 -0.006 0.000 2.558 265 S HA 0.153 4.622 4.470 -0.000 0.000 0.293 265 S C 1.055 175.645 174.600 -0.017 0.000 1.292 265 S CA 0.780 58.971 58.200 -0.015 0.000 1.063 265 S CB 0.947 64.134 63.200 -0.021 0.000 0.831 265 S HN 0.909 nan 8.310 nan 0.000 0.499 266 G N 2.060 110.850 108.800 -0.017 0.000 2.179 266 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 266 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 266 G C 0.437 175.327 174.900 -0.017 0.000 0.977 266 G CA 0.063 45.155 45.100 -0.013 0.000 0.641 266 G HN 1.098 nan 8.290 nan 0.000 0.533 267 G N -1.295 107.489 108.800 -0.026 0.000 2.535 267 G HA2 0.623 4.583 3.960 -0.000 0.000 0.282 267 G HA3 0.623 4.583 3.960 -0.000 0.000 0.282 267 G C -0.289 174.595 174.900 -0.028 0.000 1.350 267 G CA 0.577 45.651 45.100 -0.042 0.000 1.039 267 G HN 0.732 nan 8.290 nan 0.000 0.509 268 T N 0.013 114.547 114.554 -0.034 0.000 2.921 268 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 268 T C -1.191 173.497 174.700 -0.020 0.000 1.013 268 T CA -0.296 61.792 62.100 -0.020 0.000 0.990 268 T CB 1.695 70.555 68.868 -0.012 0.000 1.023 268 T HN 0.439 nan 8.240 nan 0.000 0.447 269 L N 4.904 126.117 121.223 -0.016 0.000 2.280 269 L HA 0.698 5.037 4.340 -0.000 0.000 0.287 269 L C -0.962 175.899 176.870 -0.015 0.000 1.023 269 L CA -0.446 54.384 54.840 -0.017 0.000 0.819 269 L CB 0.819 42.865 42.059 -0.021 0.000 1.212 269 L HN 0.441 nan 8.230 nan 0.000 0.420 270 V N 6.555 126.463 119.914 -0.011 0.000 2.407 270 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 270 V C 0.168 176.261 176.094 -0.002 0.000 1.037 270 V CA -0.541 61.755 62.300 -0.008 0.000 0.900 270 V CB 1.411 33.230 31.823 -0.007 0.000 0.983 270 V HN 0.587 nan 8.190 nan 0.000 0.459 271 L N 5.399 126.622 121.223 0.001 0.000 2.264 271 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 271 L C 0.636 177.519 176.870 0.022 0.000 1.039 271 L CA -0.217 54.626 54.840 0.005 0.000 0.829 271 L CB 1.274 43.331 42.059 -0.004 0.000 1.211 271 L HN 0.485 nan 8.230 nan 0.000 0.427 272 V N 1.693 121.623 119.914 0.027 0.000 3.085 272 V HA 0.131 4.251 4.120 -0.000 0.000 0.245 272 V C 1.440 177.557 176.094 0.038 0.000 1.114 272 V CA 0.513 62.838 62.300 0.043 0.000 1.108 272 V CB 0.317 32.169 31.823 0.049 0.000 0.798 272 V HN 0.814 nan 8.190 nan 0.000 0.471 273 G N 1.056 109.871 108.800 0.026 0.000 2.544 273 G HA2 0.428 4.388 3.960 -0.000 0.000 0.242 273 G HA3 0.428 4.388 3.960 -0.000 0.000 0.242 273 G C -0.654 174.253 174.900 0.011 0.000 1.247 273 G CA -0.148 44.964 45.100 0.021 0.000 0.840 273 G HN 0.094 nan 8.290 nan 0.000 0.578 274 L N 2.159 123.384 121.223 0.004 0.000 2.298 274 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 274 L C 0.870 177.724 176.870 -0.027 0.000 1.013 274 L CA -0.129 54.703 54.840 -0.014 0.000 0.824 274 L CB 0.437 42.481 42.059 -0.026 0.000 1.221 274 L HN 0.736 nan 8.230 nan 0.000 0.418 275 G N 2.239 111.020 108.800 -0.032 0.000 3.286 275 G HA2 0.436 4.396 3.960 -0.000 0.000 0.166 275 G HA3 0.436 4.396 3.960 -0.000 0.000 0.166 275 G C -0.330 174.542 174.900 -0.046 0.000 1.155 275 G CA -0.189 44.890 45.100 -0.034 0.000 0.871 275 G HN 0.462 nan 8.290 nan 0.000 0.637 276 S N -0.297 115.378 115.700 -0.041 0.000 2.589 276 S HA 0.120 4.590 4.470 -0.000 0.000 0.265 276 S C 1.283 175.852 174.600 -0.051 0.000 1.342 276 S CA -0.183 57.989 58.200 -0.045 0.000 1.005 276 S CB 1.588 64.766 63.200 -0.037 0.000 0.909 276 S HN 0.603 nan 8.310 nan 0.000 0.555 277 E N -0.096 120.071 120.200 -0.054 0.000 2.106 277 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 277 E C -0.028 176.540 176.600 -0.052 0.000 0.984 277 E CA 0.890 57.254 56.400 -0.060 0.000 0.806 277 E CB 0.129 29.792 29.700 -0.060 0.000 0.750 277 E HN 0.388 nan 8.360 nan 0.000 0.458 278 M N -0.058 119.515 119.600 -0.044 0.000 2.598 278 M HA 0.328 4.808 4.480 -0.000 0.000 0.317 278 M C -0.660 175.619 176.300 -0.036 0.000 1.179 278 M CA -0.313 54.964 55.300 -0.039 0.000 0.936 278 M CB 2.007 34.587 32.600 -0.034 0.000 1.713 278 M HN -0.278 nan 8.290 nan 0.000 0.460 279 T N 0.854 115.387 114.554 -0.035 0.000 2.971 279 T HA 0.412 4.762 4.350 -0.000 0.000 0.304 279 T C -0.544 174.136 174.700 -0.034 0.000 1.038 279 T CA -0.536 61.543 62.100 -0.035 0.000 1.007 279 T CB 1.728 70.573 68.868 -0.039 0.000 1.055 279 T HN 0.552 nan 8.240 nan 0.000 0.451 280 T N 3.255 117.790 114.554 -0.032 0.000 2.744 280 T HA 0.632 4.982 4.350 -0.000 0.000 0.291 280 T C 0.201 174.876 174.700 -0.042 0.000 0.957 280 T CA -0.548 61.535 62.100 -0.029 0.000 1.002 280 T CB 0.401 69.257 68.868 -0.020 0.000 0.919 280 T HN 0.646 nan 8.240 nan 0.000 0.468 281 V N 1.572 121.458 119.914 -0.047 0.000 3.114 281 V HA 0.762 4.882 4.120 -0.000 0.000 0.308 281 V C -2.666 173.391 176.094 -0.062 0.000 1.168 281 V CA -2.624 59.630 62.300 -0.077 0.000 1.015 281 V CB 2.022 33.793 31.823 -0.087 0.000 1.050 281 V HN 0.570 nan 8.190 nan 0.000 0.433 282 P HA 0.362 nan 4.420 nan 0.000 0.231 282 P C 0.936 178.244 177.300 0.014 0.000 1.811 282 P CA -0.173 62.912 63.100 -0.024 0.000 1.051 282 P CB 0.600 32.273 31.700 -0.046 0.000 1.951 283 L N 0.886 122.113 121.223 0.007 0.000 2.042 283 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 283 L C 2.309 179.202 176.870 0.039 0.000 1.076 283 L CA 1.079 55.926 54.840 0.013 0.000 0.749 283 L CB -0.642 41.418 42.059 0.002 0.000 0.893 283 L HN 0.223 nan 8.230 nan 0.000 0.432 284 L N -0.304 120.952 121.223 0.054 0.000 2.013 284 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 284 L C 2.509 179.425 176.870 0.077 0.000 1.073 284 L CA 2.102 56.976 54.840 0.057 0.000 0.753 284 L CB -0.757 41.340 42.059 0.063 0.000 0.890 284 L HN 0.250 nan 8.230 nan 0.000 0.432 285 H N -0.619 118.477 119.070 0.044 0.000 2.319 285 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 285 H C 2.094 177.446 175.328 0.041 0.000 1.092 285 H CA 2.142 58.234 56.048 0.073 0.000 1.302 285 H CB -0.167 29.692 29.762 0.161 0.000 1.373 285 H HN 0.474 nan 8.280 nan 0.000 0.497 286 A N 0.648 123.539 122.820 0.119 0.000 1.902 286 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 286 A C 2.591 180.169 177.584 -0.011 0.000 1.181 286 A CA 1.782 53.846 52.037 0.044 0.000 0.623 286 A CB -1.339 17.680 19.000 0.032 0.000 0.818 286 A HN 0.622 nan 8.150 nan 0.000 0.443 287 A N -0.162 122.654 122.820 -0.007 0.000 1.902 287 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 287 A C 2.099 179.663 177.584 -0.033 0.000 1.181 287 A CA 1.471 53.499 52.037 -0.016 0.000 0.623 287 A CB -0.590 18.407 19.000 -0.006 0.000 0.818 287 A HN 0.489 nan 8.150 nan 0.000 0.443 288 I N -1.034 119.504 120.570 -0.053 0.000 2.454 288 I HA -0.200 3.969 4.170 -0.000 0.000 0.254 288 I C 1.948 178.015 176.117 -0.083 0.000 1.156 288 I CA 1.118 62.377 61.300 -0.069 0.000 1.433 288 I CB -0.137 37.810 38.000 -0.088 0.000 1.082 288 I HN 0.273 nan 8.210 nan 0.000 0.432 289 R N 0.548 120.984 120.500 -0.107 0.000 2.507 289 R HA 0.165 4.505 4.340 -0.000 0.000 0.298 289 R C -0.294 175.977 176.300 -0.048 0.000 0.999 289 R CA -0.075 55.973 56.100 -0.087 0.000 1.082 289 R CB 0.233 30.458 30.300 -0.125 0.000 1.246 289 R HN 0.224 nan 8.270 nan 0.000 0.553 290 E N 0.826 121.003 120.200 -0.037 0.000 2.199 290 E HA -0.179 4.171 4.350 -0.000 0.000 0.208 290 E C -0.897 175.694 176.600 -0.015 0.000 1.310 290 E CA 0.288 56.676 56.400 -0.021 0.000 0.709 290 E CB -0.848 28.842 29.700 -0.016 0.000 1.127 290 E HN 0.048 nan 8.360 nan 0.000 0.354 291 V N 2.124 122.031 119.914 -0.013 0.000 2.368 291 V HA 0.074 4.194 4.120 -0.000 0.000 0.266 291 V C 0.524 176.615 176.094 -0.005 0.000 1.045 291 V CA -0.367 61.931 62.300 -0.004 0.000 0.899 291 V CB 1.246 33.077 31.823 0.014 0.000 1.006 291 V HN 0.181 nan 8.190 nan 0.000 0.470 292 D N 4.716 125.112 120.400 -0.007 0.000 2.341 292 D HA 0.389 5.029 4.640 -0.000 0.000 0.245 292 D C -0.100 176.194 176.300 -0.010 0.000 1.106 292 D CA 0.129 54.125 54.000 -0.007 0.000 0.905 292 D CB 1.869 42.666 40.800 -0.005 0.000 1.202 292 D HN 0.336 nan 8.370 nan 0.000 0.426 293 I N 2.056 122.620 120.570 -0.011 0.000 2.390 293 I HA 0.183 4.353 4.170 -0.000 0.000 0.283 293 I C 0.115 176.225 176.117 -0.012 0.000 1.016 293 I CA -0.488 60.803 61.300 -0.015 0.000 1.151 293 I CB 0.767 38.756 38.000 -0.019 0.000 1.293 293 I HN -0.091 nan 8.210 nan 0.000 0.458 294 K N 4.637 125.030 120.400 -0.012 0.000 2.323 294 K HA 0.604 4.923 4.320 -0.000 0.000 0.259 294 K C 0.107 176.704 176.600 -0.006 0.000 0.947 294 K CA -0.574 55.708 56.287 -0.009 0.000 0.819 294 K CB 2.525 35.016 32.500 -0.015 0.000 1.109 294 K HN 0.669 nan 8.250 nan 0.000 0.429 295 G N 0.788 109.589 108.800 0.002 0.000 2.522 295 G HA2 0.531 4.490 3.960 -0.000 0.000 0.304 295 G HA3 0.531 4.490 3.960 -0.000 0.000 0.304 295 G C -1.154 173.771 174.900 0.043 0.000 1.210 295 G CA -0.477 44.633 45.100 0.017 0.000 0.960 295 G HN 0.368 nan 8.290 nan 0.000 0.497 296 V N -0.256 119.709 119.914 0.085 0.000 2.841 296 V HA 0.751 4.871 4.120 -0.000 0.000 0.310 296 V C -1.901 174.336 176.094 0.237 0.000 1.090 296 V CA -1.033 61.363 62.300 0.160 0.000 0.930 296 V CB 1.915 33.825 31.823 0.144 0.000 1.014 296 V HN 0.662 nan 8.190 nan 0.000 0.425 297 F N 8.033 128.014 119.950 0.052 0.000 2.564 297 F HA 0.725 5.252 4.527 -0.000 0.000 0.368 297 F C 0.637 176.312 175.800 -0.208 0.000 1.127 297 F CA -0.553 57.400 58.000 -0.079 0.000 1.170 297 F CB -0.018 38.924 39.000 -0.097 0.000 1.397 297 F HN 0.903 nan 8.300 nan 0.000 0.493 298 R N 1.599 121.790 120.500 -0.516 0.000 4.010 298 R HA -0.301 4.038 4.340 -0.000 0.000 0.264 298 R C -1.212 174.640 176.300 -0.748 0.000 0.283 298 R CA 2.115 57.680 56.100 -0.891 0.000 0.943 298 R CB -1.450 27.981 30.300 -1.449 0.000 0.975 298 R HN 0.680 nan 8.270 nan 0.000 0.569 299 Y N -1.625 118.452 120.300 -0.372 0.000 2.774 299 Y HA 0.577 5.127 4.550 -0.000 0.000 0.346 299 Y C -1.080 174.566 175.900 -0.424 0.000 1.222 299 Y CA -1.432 56.294 58.100 -0.624 0.000 1.088 299 Y CB 0.797 39.214 38.460 -0.072 0.000 1.354 299 Y HN 0.953 nan 8.280 nan 0.000 0.455 300 C N 0.197 119.406 119.300 -0.151 0.000 2.891 300 C HA 0.684 5.144 4.460 -0.000 0.000 0.342 300 C C -0.769 174.291 174.990 0.117 0.000 1.126 300 C CA -0.982 57.905 59.018 -0.218 0.000 1.322 300 C CB 1.141 28.472 27.740 -0.681 0.000 1.763 300 C HN 1.107 nan 8.230 nan 0.000 0.491 301 N N 1.724 120.634 118.700 0.350 0.000 2.727 301 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 301 N C 0.688 176.341 175.510 0.238 0.000 1.040 301 N CA 1.455 54.703 53.050 0.330 0.000 0.712 301 N CB -1.264 37.371 38.487 0.245 0.000 0.912 301 N HN 1.214 nan 8.380 nan 0.000 0.545 302 T N -6.018 108.700 114.554 0.275 0.000 2.958 302 T HA 0.087 4.437 4.350 -0.000 0.000 0.256 302 T C 1.438 176.110 174.700 -0.046 0.000 0.983 302 T CA -0.384 61.775 62.100 0.099 0.000 0.924 302 T CB 0.005 68.885 68.868 0.020 0.000 1.136 302 T HN 0.369 nan 8.240 nan 0.000 0.506 303 W N 2.275 123.402 121.300 -0.287 0.000 2.354 303 W HA 0.032 4.691 4.660 -0.001 0.000 0.315 303 W C -1.168 175.099 176.519 -0.420 0.000 1.206 303 W CA 1.325 58.367 57.345 -0.504 0.000 1.290 303 W CB -1.301 27.494 29.460 -1.108 0.000 1.152 303 W HN 0.300 nan 8.180 nan 0.000 0.489 304 P HA -0.175 nan 4.420 nan 0.000 0.215 304 P C 1.808 179.080 177.300 -0.045 0.000 1.153 304 P CA 1.700 64.771 63.100 -0.049 0.000 0.853 304 P CB -0.255 31.471 31.700 0.044 0.000 0.788 305 V N -0.104 119.783 119.914 -0.044 0.000 2.343 305 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 305 V C 2.398 178.437 176.094 -0.093 0.000 1.051 305 V CA 2.236 64.509 62.300 -0.045 0.000 1.036 305 V CB -1.606 30.205 31.823 -0.021 0.000 0.654 305 V HN 0.095 nan 8.190 nan 0.000 0.451 306 A N -0.311 122.408 122.820 -0.168 0.000 1.930 306 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 306 A C 2.163 179.640 177.584 -0.177 0.000 1.175 306 A CA 1.756 53.659 52.037 -0.223 0.000 0.627 306 A CB -0.490 18.261 19.000 -0.415 0.000 0.815 306 A HN 0.505 nan 8.150 nan 0.000 0.443 307 I N -0.291 120.185 120.570 -0.156 0.000 2.226 307 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 307 I C 2.612 178.692 176.117 -0.062 0.000 1.100 307 I CA 1.406 62.650 61.300 -0.094 0.000 1.374 307 I CB -0.240 37.736 38.000 -0.041 0.000 1.057 307 I HN 0.230 nan 8.210 nan 0.000 0.413 308 S N 0.362 116.032 115.700 -0.050 0.000 2.382 308 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 308 S C 1.999 176.574 174.600 -0.041 0.000 1.027 308 S CA 1.191 59.371 58.200 -0.033 0.000 0.991 308 S CB -0.119 63.069 63.200 -0.021 0.000 0.823 308 S HN 0.313 nan 8.310 nan 0.000 0.469 309 M N 0.812 120.379 119.600 -0.055 0.000 2.175 309 M HA 0.055 4.534 4.480 -0.000 0.000 0.264 309 M C 1.992 178.259 176.300 -0.055 0.000 1.063 309 M CA 1.229 56.497 55.300 -0.053 0.000 1.119 309 M CB -1.293 31.269 32.600 -0.064 0.000 1.377 309 M HN 0.304 nan 8.290 nan 0.000 0.415 310 L N -0.511 120.671 121.223 -0.068 0.000 2.072 310 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 310 L C 2.685 179.523 176.870 -0.052 0.000 1.079 310 L CA 0.930 55.731 54.840 -0.065 0.000 0.752 310 L CB -0.856 41.154 42.059 -0.081 0.000 0.906 310 L HN 0.224 nan 8.230 nan 0.000 0.436 311 A N -0.033 122.758 122.820 -0.049 0.000 2.019 311 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 311 A C 2.343 179.908 177.584 -0.033 0.000 1.164 311 A CA 1.826 53.839 52.037 -0.040 0.000 0.644 311 A CB -0.482 18.498 19.000 -0.033 0.000 0.805 311 A HN 0.509 nan 8.150 nan 0.000 0.449 312 S N -2.000 113.681 115.700 -0.031 0.000 2.556 312 S HA 0.171 4.640 4.470 -0.000 0.000 0.216 312 S C 0.499 175.083 174.600 -0.026 0.000 0.970 312 S CA 0.378 58.563 58.200 -0.025 0.000 0.912 312 S CB 0.124 63.311 63.200 -0.022 0.000 0.790 312 S HN 0.378 nan 8.310 nan 0.000 0.504 313 K N 0.592 120.974 120.400 -0.031 0.000 3.160 313 K HA -0.128 4.192 4.320 -0.000 0.000 0.280 313 K C 0.594 177.178 176.600 -0.027 0.000 1.154 313 K CA 0.884 57.154 56.287 -0.029 0.000 0.822 313 K CB -2.876 29.609 32.500 -0.025 0.000 1.239 313 K HN 0.512 nan 8.250 nan 0.000 0.489 314 S N -0.455 115.228 115.700 -0.029 0.000 2.489 314 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 314 S C 0.873 175.456 174.600 -0.028 0.000 0.995 314 S CA 0.623 58.808 58.200 -0.026 0.000 0.934 314 S CB 0.523 63.707 63.200 -0.027 0.000 0.771 314 S HN 0.331 nan 8.310 nan 0.000 0.522 315 V N 1.379 121.273 119.914 -0.033 0.000 3.087 315 V HA 0.636 4.756 4.120 -0.000 0.000 0.306 315 V C -2.142 173.931 176.094 -0.035 0.000 1.187 315 V CA -1.068 61.212 62.300 -0.034 0.000 0.999 315 V CB 2.472 34.270 31.823 -0.042 0.000 1.049 315 V HN 0.148 nan 8.190 nan 0.000 0.431 316 N N 3.215 121.897 118.700 -0.030 0.000 2.491 316 N HA 0.420 5.160 4.740 -0.000 0.000 0.274 316 N C 0.033 175.528 175.510 -0.026 0.000 1.023 316 N CA 0.063 53.096 53.050 -0.028 0.000 0.902 316 N CB 1.903 40.377 38.487 -0.022 0.000 1.267 316 N HN 0.665 nan 8.380 nan 0.000 0.503 317 V N 1.052 120.947 119.914 -0.031 0.000 3.660 317 V HA 0.253 4.373 4.120 -0.000 0.000 0.276 317 V C 1.611 177.695 176.094 -0.017 0.000 1.317 317 V CA 0.374 62.658 62.300 -0.027 0.000 1.097 317 V CB -0.408 31.391 31.823 -0.040 0.000 0.863 317 V HN 0.436 nan 8.190 nan 0.000 0.438 318 K N 1.338 121.728 120.400 -0.017 0.000 2.074 318 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 318 K C -0.277 176.319 176.600 -0.007 0.000 1.048 318 K CA 2.095 58.376 56.287 -0.010 0.000 0.926 318 K CB -1.363 31.130 32.500 -0.013 0.000 0.713 318 K HN 0.468 nan 8.250 nan 0.000 0.444 319 P HA -0.123 nan 4.420 nan 0.000 0.226 319 P C 0.798 178.099 177.300 0.001 0.000 1.146 319 P CA 0.989 64.086 63.100 -0.006 0.000 0.773 319 P CB 0.050 31.746 31.700 -0.007 0.000 0.772 320 L N -1.999 119.226 121.223 0.004 0.000 2.240 320 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 320 L C 0.728 177.614 176.870 0.028 0.000 1.106 320 L CA 0.381 55.229 54.840 0.014 0.000 0.793 320 L CB -0.538 41.528 42.059 0.012 0.000 0.927 320 L HN -0.229 nan 8.230 nan 0.000 0.446 321 V N 1.082 121.011 119.914 0.025 0.000 2.439 321 V HA -0.020 4.100 4.120 -0.000 0.000 0.271 321 V C 1.370 177.486 176.094 0.037 0.000 1.040 321 V CA 0.796 63.119 62.300 0.039 0.000 1.002 321 V CB 0.800 32.639 31.823 0.027 0.000 1.000 321 V HN 0.432 nan 8.190 nan 0.000 0.477 322 T N 0.714 115.323 114.554 0.091 0.000 2.990 322 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 322 T C 0.364 175.103 174.700 0.065 0.000 1.041 322 T CA 0.181 62.351 62.100 0.115 0.000 1.010 322 T CB 0.155 69.165 68.868 0.235 0.000 1.003 322 T HN 0.637 nan 8.240 nan 0.000 0.499 323 H N 0.906 119.966 119.070 -0.016 0.000 3.046 323 H HA 0.708 5.263 4.556 -0.000 0.000 0.361 323 H C -0.846 174.427 175.328 -0.092 0.000 1.235 323 H CA -1.110 54.884 56.048 -0.090 0.000 1.146 323 H CB 1.495 31.262 29.762 0.008 0.000 1.859 323 H HN 0.357 nan 8.280 nan 0.000 0.548 324 R N 1.489 121.869 120.500 -0.200 0.000 2.548 324 R HA 0.668 5.008 4.340 -0.000 0.000 0.280 324 R C -1.980 174.132 176.300 -0.314 0.000 1.061 324 R CA -0.730 55.306 56.100 -0.106 0.000 0.915 324 R CB 1.305 31.570 30.300 -0.058 0.000 1.210 324 R HN 0.246 nan 8.270 nan 0.000 0.442 325 F N 1.893 121.862 119.950 0.032 0.000 2.603 325 F HA 0.643 5.170 4.527 -0.000 0.000 0.317 325 F C -2.203 173.589 175.800 -0.013 0.000 1.066 325 F CA -2.615 55.396 58.000 0.017 0.000 0.941 325 F CB 2.118 41.136 39.000 0.031 0.000 1.291 325 F HN 0.397 nan 8.300 nan 0.000 0.472 326 P HA 0.100 nan 4.420 nan 0.000 0.276 326 P C 0.744 178.077 177.300 0.054 0.000 1.244 326 P CA -0.322 62.813 63.100 0.058 0.000 0.801 326 P CB 1.481 33.198 31.700 0.029 0.000 1.006 327 L N 2.632 123.851 121.223 -0.008 0.000 2.021 327 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 327 L C 2.010 178.860 176.870 -0.034 0.000 1.074 327 L CA 2.218 57.041 54.840 -0.029 0.000 0.760 327 L CB -1.618 40.403 42.059 -0.063 0.000 0.889 327 L HN 0.318 nan 8.230 nan 0.000 0.433 328 E N -0.224 119.961 120.200 -0.026 0.000 2.273 328 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 328 E C 1.199 177.779 176.600 -0.033 0.000 1.002 328 E CA 1.210 57.593 56.400 -0.030 0.000 0.828 328 E CB -0.191 29.499 29.700 -0.015 0.000 0.747 328 E HN 0.494 nan 8.360 nan 0.000 0.491 329 K N -0.142 120.253 120.400 -0.009 0.000 2.675 329 K HA 0.333 4.653 4.320 -0.000 0.000 0.213 329 K C 1.055 177.565 176.600 -0.151 0.000 1.074 329 K CA 0.133 56.400 56.287 -0.032 0.000 1.172 329 K CB 0.828 33.388 32.500 0.099 0.000 0.927 329 K HN 0.050 nan 8.250 nan 0.000 0.471 330 A N 0.876 123.613 122.820 -0.139 0.000 1.883 330 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 330 A C 1.896 179.340 177.584 -0.234 0.000 1.186 330 A CA 1.372 53.313 52.037 -0.160 0.000 0.624 330 A CB -0.265 18.616 19.000 -0.198 0.000 0.822 330 A HN 0.262 nan 8.150 nan 0.000 0.444 331 L N -0.328 120.718 121.223 -0.295 0.000 2.012 331 L HA -0.205 4.134 4.340 -0.000 0.000 0.210 331 L C 2.443 179.173 176.870 -0.234 0.000 1.073 331 L CA 2.277 56.923 54.840 -0.323 0.000 0.748 331 L CB -0.719 41.200 42.059 -0.233 0.000 0.891 331 L HN 0.402 nan 8.230 nan 0.000 0.431 332 E N -0.711 119.345 120.200 -0.241 0.000 2.110 332 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 332 E C 2.293 178.594 176.600 -0.498 0.000 0.988 332 E CA 1.240 57.480 56.400 -0.267 0.000 0.804 332 E CB -0.425 29.154 29.700 -0.203 0.000 0.745 332 E HN 0.488 nan 8.360 nan 0.000 0.458 333 A N 0.144 122.496 122.820 -0.780 0.000 1.902 333 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 333 A C 1.863 179.295 177.584 -0.254 0.000 1.181 333 A CA 1.169 52.700 52.037 -0.843 0.000 0.623 333 A CB -0.739 17.896 19.000 -0.608 0.000 0.818 333 A HN 0.227 nan 8.150 nan 0.000 0.443 334 F N 0.397 120.120 119.950 -0.378 0.000 2.293 334 F HA -0.063 4.464 4.527 -0.001 0.000 0.300 334 F C 2.432 178.200 175.800 -0.053 0.000 1.086 334 F CA 1.325 59.137 58.000 -0.312 0.000 1.375 334 F CB -0.083 38.421 39.000 -0.827 0.000 1.045 334 F HN 0.216 nan 8.300 nan 0.000 0.516 335 E N -0.531 119.723 120.200 0.089 0.000 2.107 335 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 335 E C 2.265 178.941 176.600 0.127 0.000 0.982 335 E CA 1.391 57.897 56.400 0.175 0.000 0.809 335 E CB -0.774 28.988 29.700 0.103 0.000 0.756 335 E HN 0.276 nan 8.360 nan 0.000 0.459 336 T N 1.235 115.813 114.554 0.041 0.000 2.821 336 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 336 T C 1.593 176.307 174.700 0.022 0.000 1.046 336 T CA 0.828 62.940 62.100 0.020 0.000 1.139 336 T CB -0.395 68.486 68.868 0.021 0.000 0.871 336 T HN 0.152 nan 8.240 nan 0.000 0.454 337 F N 2.001 121.904 119.950 -0.078 0.000 2.126 337 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 337 F C 2.152 177.952 175.800 0.001 0.000 1.096 337 F CA 1.315 59.273 58.000 -0.071 0.000 1.255 337 F CB -0.096 38.820 39.000 -0.140 0.000 0.997 337 F HN -0.008 nan 8.300 nan 0.000 0.479 338 K N -0.086 120.503 120.400 0.315 0.000 2.211 338 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 338 K C 1.725 178.364 176.600 0.064 0.000 1.050 338 K CA 0.788 57.212 56.287 0.229 0.000 0.945 338 K CB -0.080 32.578 32.500 0.263 0.000 0.732 338 K HN 0.091 nan 8.250 nan 0.000 0.451 339 K N -0.182 120.233 120.400 0.024 0.000 2.442 339 K HA -0.066 4.254 4.320 -0.000 0.000 0.198 339 K C 1.283 177.849 176.600 -0.058 0.000 1.044 339 K CA 1.025 57.306 56.287 -0.010 0.000 0.948 339 K CB -0.364 32.129 32.500 -0.012 0.000 0.762 339 K HN 0.437 nan 8.250 nan 0.000 0.472 340 G N 1.332 110.055 108.800 -0.129 0.000 2.166 340 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 340 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 340 G C -0.114 174.695 174.900 -0.152 0.000 0.986 340 G CA 0.517 45.515 45.100 -0.170 0.000 0.683 340 G HN 0.303 nan 8.290 nan 0.000 0.527 341 L N 0.656 121.796 121.223 -0.139 0.000 2.309 341 L HA 0.803 5.143 4.340 -0.000 0.000 0.282 341 L C 0.785 177.587 176.870 -0.113 0.000 1.036 341 L CA 0.926 55.711 54.840 -0.091 0.000 0.806 341 L CB 1.313 43.348 42.059 -0.040 0.000 1.220 341 L HN 1.898 nan 8.230 nan 0.000 0.429 342 G N 3.089 111.861 108.800 -0.047 0.000 2.712 342 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.683 342 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.683 342 G C -0.482 174.387 174.900 -0.052 0.000 1.320 342 G CA -0.225 44.873 45.100 -0.004 0.000 0.847 342 G HN 0.760 nan 8.290 nan 0.000 0.553 343 L N -0.236 120.986 121.223 -0.002 0.000 2.864 343 L HA 0.587 4.927 4.340 -0.000 0.000 0.177 343 L C 1.144 178.026 176.870 0.020 0.000 1.341 343 L CA 1.244 56.078 54.840 -0.009 0.000 0.892 343 L CB -0.467 41.600 42.059 0.014 0.000 1.290 343 L HN 0.670 nan 8.230 nan 0.000 0.545 344 K N 0.624 121.060 120.400 0.060 0.000 2.206 344 K HA 0.571 4.891 4.320 -0.000 0.000 0.264 344 K C -1.202 175.470 176.600 0.120 0.000 0.967 344 K CA -0.074 56.266 56.287 0.088 0.000 0.844 344 K CB 0.705 33.245 32.500 0.067 0.000 1.099 344 K HN 0.113 nan 8.250 nan 0.000 0.441 345 I N 5.155 125.812 120.570 0.145 0.000 2.339 345 I HA 0.316 4.485 4.170 -0.000 0.000 0.290 345 I C -0.304 175.901 176.117 0.146 0.000 0.994 345 I CA -0.703 60.712 61.300 0.192 0.000 1.191 345 I CB 1.438 39.572 38.000 0.224 0.000 1.343 345 I HN 0.366 nan 8.210 nan 0.000 0.458 346 M N 7.091 126.785 119.600 0.157 0.000 2.238 346 M HA 0.483 4.963 4.480 -0.000 0.000 0.350 346 M C -0.668 175.718 176.300 0.144 0.000 1.138 346 M CA -0.532 54.835 55.300 0.112 0.000 1.040 346 M CB 1.778 34.428 32.600 0.083 0.000 1.639 346 M HN 0.394 nan 8.290 nan 0.000 0.451 347 L N 4.231 125.509 121.223 0.091 0.000 2.307 347 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 347 L C 0.088 176.965 176.870 0.013 0.000 1.023 347 L CA -0.832 54.058 54.840 0.083 0.000 0.810 347 L CB 1.125 43.215 42.059 0.052 0.000 1.231 347 L HN 0.445 nan 8.230 nan 0.000 0.423 348 K N 2.640 123.032 120.400 -0.012 0.000 2.316 348 K HA 0.272 4.592 4.320 -0.000 0.000 0.267 348 K C -0.013 176.493 176.600 -0.157 0.000 1.025 348 K CA -0.354 55.862 56.287 -0.118 0.000 0.896 348 K CB 1.513 33.941 32.500 -0.120 0.000 1.124 348 K HN 0.658 nan 8.250 nan 0.000 0.451 349 C N 0.425 119.595 119.300 -0.217 0.000 2.673 349 C HA 0.073 4.533 4.460 -0.000 0.000 0.264 349 C C 0.768 175.601 174.990 -0.261 0.000 1.304 349 C CA -0.149 58.744 59.018 -0.208 0.000 1.727 349 C CB -0.299 27.324 27.740 -0.194 0.000 1.932 349 C HN 0.664 nan 8.230 nan 0.000 0.563 350 D N 1.070 121.252 120.400 -0.364 0.000 2.443 350 D HA 0.223 4.863 4.640 -0.000 0.000 0.221 350 D C -1.758 174.392 176.300 -0.250 0.000 1.097 350 D CA -1.915 51.883 54.000 -0.336 0.000 0.865 350 D CB 1.314 41.847 40.800 -0.444 0.000 1.034 350 D HN 0.044 nan 8.370 nan 0.000 0.511 351 P HA -0.141 nan 4.420 nan 0.000 0.219 351 P C 1.243 178.496 177.300 -0.079 0.000 1.146 351 P CA 0.977 64.018 63.100 -0.099 0.000 0.808 351 P CB 0.213 31.878 31.700 -0.060 0.000 0.779 352 S N -2.299 113.356 115.700 -0.076 0.000 2.522 352 S HA -0.034 4.435 4.470 -0.000 0.000 0.227 352 S C 0.499 175.078 174.600 -0.036 0.000 0.986 352 S CA 0.510 58.687 58.200 -0.039 0.000 0.929 352 S CB -0.579 62.613 63.200 -0.014 0.000 0.769 352 S HN 0.056 nan 8.310 nan 0.000 0.529 353 D N -0.061 120.285 120.400 -0.089 0.000 2.333 353 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 353 D C -0.232 175.972 176.300 -0.159 0.000 1.345 353 D CA -0.227 53.743 54.000 -0.050 0.000 0.971 353 D CB 0.912 41.755 40.800 0.071 0.000 1.451 353 D HN -0.086 nan 8.370 nan 0.000 0.561 354 Q N 1.793 121.539 119.800 -0.091 0.000 2.246 354 Q HA 0.232 4.572 4.340 -0.000 0.000 0.202 354 Q C -0.211 175.782 176.000 -0.010 0.000 0.883 354 Q CA -0.017 55.725 55.803 -0.101 0.000 0.952 354 Q CB 0.003 28.697 28.738 -0.072 0.000 1.078 354 Q HN 0.530 nan 8.270 nan 0.000 0.493 355 N N 1.360 120.101 118.700 0.069 0.000 2.445 355 N HA 0.177 4.917 4.740 -0.000 0.000 0.264 355 N C -2.443 173.183 175.510 0.192 0.000 1.227 355 N CA -1.360 51.756 53.050 0.110 0.000 0.963 355 N CB 0.471 39.027 38.487 0.115 0.000 1.188 355 N HN -0.093 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 63.185 63.100 0.141 0.000 0.800 356 P CB 0.000 31.742 31.700 0.071 0.000 0.726