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_D 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 A N 0.549 123.367 122.820 -0.003 0.000 2.406 2 A HA 0.701 5.021 4.320 0.000 0.000 0.243 2 A C 0.973 178.556 177.584 -0.003 0.000 1.082 2 A CA 0.440 52.474 52.037 -0.004 0.000 0.786 2 A CB -0.207 18.789 19.000 -0.006 0.000 1.029 2 A HN 2.585 nan 8.150 nan 0.000 0.495 3 A N 0.321 123.139 122.820 -0.003 0.000 2.448 3 A HA 0.520 4.840 4.320 0.000 0.000 0.239 3 A C 0.891 178.475 177.584 -0.001 0.000 1.080 3 A CA 0.225 52.261 52.037 -0.001 0.000 0.779 3 A CB -0.402 18.598 19.000 -0.001 0.000 1.026 3 A HN 2.244 nan 8.150 nan 0.000 0.499 4 A N 1.334 124.155 122.820 0.003 0.000 2.477 4 A HA 0.460 4.780 4.320 0.000 0.000 0.246 4 A C 0.447 178.033 177.584 0.004 0.000 1.078 4 A CA -0.029 52.011 52.037 0.005 0.000 0.770 4 A CB -0.136 18.871 19.000 0.011 0.000 1.011 4 A HN 0.745 nan 8.150 nan 0.000 0.494 5 K N 2.071 122.471 120.400 0.000 0.000 2.168 5 K HA 0.436 4.756 4.320 0.000 0.000 0.258 5 K C -1.856 174.747 176.600 0.005 0.000 1.010 5 K CA -1.029 55.252 56.287 -0.009 0.000 0.929 5 K CB 0.213 32.703 32.500 -0.016 0.000 0.998 5 K HN 0.653 nan 8.250 nan 0.000 0.479 6 P HA 0.143 nan 4.420 nan 0.000 0.274 6 P C -1.201 176.143 177.300 0.074 0.000 1.246 6 P CA -0.546 62.581 63.100 0.044 0.000 0.795 6 P CB 0.620 32.303 31.700 -0.028 0.000 1.006 7 N N -0.280 118.519 118.700 0.165 0.000 2.471 7 N HA 0.335 5.075 4.740 0.000 0.000 0.288 7 N C -0.477 175.191 175.510 0.263 0.000 1.220 7 N CA -0.789 52.355 53.050 0.157 0.000 0.893 7 N CB 0.707 39.261 38.487 0.112 0.000 1.256 7 N HN 0.208 nan 8.380 nan 0.000 0.534 8 N N 0.245 119.074 118.700 0.216 0.000 2.672 8 N HA 0.188 4.928 4.740 0.000 0.000 0.295 8 N C -1.717 173.891 175.510 0.163 0.000 1.924 8 N CA -0.524 52.675 53.050 0.248 0.000 0.851 8 N CB -0.113 38.547 38.487 0.289 0.000 1.281 8 N HN 0.654 nan 8.380 nan 0.000 0.494 9 L N 1.045 122.329 121.223 0.102 0.000 2.540 9 L HA 0.292 4.632 4.340 0.000 0.000 0.276 9 L C -0.323 176.553 176.870 0.010 0.000 1.212 9 L CA 0.907 55.784 54.840 0.062 0.000 0.893 9 L CB 0.288 42.362 42.059 0.025 0.000 1.138 9 L HN 0.277 nan 8.230 nan 0.000 0.491 10 S N 4.637 120.330 115.700 -0.012 0.000 2.570 10 S HA 0.592 5.063 4.470 0.000 0.000 0.286 10 S C -1.156 173.374 174.600 -0.117 0.000 1.099 10 S CA -0.689 57.433 58.200 -0.131 0.000 0.913 10 S CB 1.739 64.708 63.200 -0.386 0.000 1.085 10 S HN 0.604 nan 8.310 nan 0.000 0.480 11 L N 3.226 124.360 121.223 -0.147 0.000 2.255 11 L HA 0.624 4.964 4.340 0.000 0.000 0.289 11 L C -1.232 175.549 176.870 -0.147 0.000 1.046 11 L CA -0.096 54.652 54.840 -0.154 0.000 0.816 11 L CB 0.459 42.409 42.059 -0.181 0.000 1.197 11 L HN 0.465 nan 8.230 nan 0.000 0.427 12 V N 5.615 125.484 119.914 -0.076 0.000 2.495 12 V HA 0.441 4.561 4.120 0.000 0.000 0.298 12 V C -0.373 175.764 176.094 0.072 0.000 1.031 12 V CA -0.856 61.446 62.300 0.003 0.000 0.871 12 V CB 1.886 33.795 31.823 0.144 0.000 0.988 12 V HN 0.502 nan 8.190 nan 0.000 0.432 13 V N 4.401 124.340 119.914 0.042 0.000 2.383 13 V HA 0.398 4.518 4.120 0.000 0.000 0.275 13 V C 0.728 176.897 176.094 0.125 0.000 1.036 13 V CA 0.133 62.500 62.300 0.111 0.000 0.889 13 V CB 0.861 32.758 31.823 0.123 0.000 0.985 13 V HN 0.952 nan 8.190 nan 0.000 0.459 14 H N 4.897 124.003 119.070 0.059 0.000 2.582 14 H HA 0.413 4.969 4.556 0.000 0.000 0.269 14 H C 0.828 176.194 175.328 0.064 0.000 0.962 14 H CA 0.645 56.728 56.048 0.057 0.000 1.230 14 H CB 1.531 31.321 29.762 0.046 0.000 1.445 14 H HN 0.811 nan 8.280 nan 0.000 0.528 15 G N 0.657 109.573 108.800 0.193 0.000 2.322 15 G HA2 0.116 4.076 3.960 0.000 0.000 0.295 15 G HA3 0.116 4.076 3.960 0.000 0.000 0.295 15 G C -3.060 171.908 174.900 0.114 0.000 1.369 15 G CA -1.173 44.008 45.100 0.134 0.000 0.821 15 G HN -0.264 nan 8.290 nan 0.000 0.536 16 P HA 0.272 nan 4.420 nan 0.000 0.258 16 P C 1.055 178.310 177.300 -0.075 0.000 1.172 16 P CA 2.109 65.183 63.100 -0.044 0.000 0.762 16 P CB 0.674 32.336 31.700 -0.063 0.000 0.764 17 G N 2.386 111.078 108.800 -0.180 0.000 2.166 17 G HA2 -0.251 3.710 3.960 0.000 0.000 0.260 17 G HA3 -0.251 3.710 3.960 0.000 0.000 0.260 17 G C 0.022 175.005 174.900 0.139 0.000 0.986 17 G CA 0.168 45.201 45.100 -0.111 0.000 0.683 17 G HN 0.631 nan 8.290 nan 0.000 0.527 18 D N -0.113 120.401 120.400 0.189 0.000 2.438 18 D HA 0.527 5.168 4.640 0.000 0.000 0.257 18 D C -0.396 176.003 176.300 0.164 0.000 1.148 18 D CA -0.538 53.550 54.000 0.148 0.000 0.902 18 D CB 0.552 41.417 40.800 0.109 0.000 1.062 18 D HN 0.144 nan 8.370 nan 0.000 0.518 19 L N 3.597 124.873 121.223 0.088 0.000 2.329 19 L HA 0.618 4.958 4.340 0.000 0.000 0.279 19 L C -0.622 176.175 176.870 -0.122 0.000 1.014 19 L CA -0.260 54.525 54.840 -0.093 0.000 0.814 19 L CB 1.147 42.944 42.059 -0.435 0.000 1.257 19 L HN 0.269 nan 8.230 nan 0.000 0.424 20 R N 4.668 125.112 120.500 -0.094 0.000 2.740 20 R HA 0.617 4.957 4.340 0.000 0.000 0.273 20 R C -1.580 174.685 176.300 -0.059 0.000 0.998 20 R CA -0.925 55.122 56.100 -0.089 0.000 0.900 20 R CB 1.789 32.019 30.300 -0.116 0.000 1.223 20 R HN 0.495 nan 8.270 nan 0.000 0.466 21 L N 2.906 124.096 121.223 -0.055 0.000 2.276 21 L HA 0.394 4.734 4.340 0.000 0.000 0.286 21 L C -0.185 176.698 176.870 0.022 0.000 1.024 21 L CA -0.168 54.653 54.840 -0.032 0.000 0.826 21 L CB 0.937 42.966 42.059 -0.049 0.000 1.211 21 L HN 0.688 nan 8.230 nan 0.000 0.422 22 E N 1.891 122.141 120.200 0.083 0.000 2.393 22 E HA 0.362 4.712 4.350 0.000 0.000 0.273 22 E C -1.313 175.413 176.600 0.210 0.000 0.918 22 E CA -1.124 55.360 56.400 0.139 0.000 0.773 22 E CB 1.944 31.758 29.700 0.189 0.000 1.275 22 E HN 0.287 nan 8.360 nan 0.000 0.451 23 N N 0.561 119.368 118.700 0.179 0.000 2.488 23 N HA 0.208 4.949 4.740 0.000 0.000 0.274 23 N C -1.787 173.888 175.510 0.275 0.000 1.111 23 N CA 0.048 53.218 53.050 0.199 0.000 0.974 23 N CB 0.508 39.061 38.487 0.109 0.000 1.089 23 N HN 0.429 nan 8.380 nan 0.000 0.465 24 Y N 2.023 122.357 120.300 0.056 0.000 2.567 24 Y HA 0.475 5.026 4.550 0.000 0.000 0.333 24 Y C -1.753 174.180 175.900 0.054 0.000 1.106 24 Y CA -2.366 55.768 58.100 0.057 0.000 1.157 24 Y CB 1.741 40.244 38.460 0.071 0.000 1.277 24 Y HN 0.542 nan 8.280 nan 0.000 0.490 25 P HA 0.121 nan 4.420 nan 0.000 0.272 25 P C -0.925 176.441 177.300 0.109 0.000 1.240 25 P CA -0.011 63.133 63.100 0.072 0.000 0.791 25 P CB 0.649 32.363 31.700 0.023 0.000 0.978 26 I N 2.403 122.997 120.570 0.041 0.000 2.325 26 I HA 0.208 4.379 4.170 0.000 0.000 0.291 26 I C -1.846 174.272 176.117 0.000 0.000 1.019 26 I CA -2.030 59.276 61.300 0.010 0.000 1.302 26 I CB 0.617 38.537 38.000 -0.134 0.000 1.401 26 I HN 0.210 nan 8.210 nan 0.000 0.485 27 P HA 0.034 nan 4.420 nan 0.000 0.267 27 P C -0.713 176.566 177.300 -0.036 0.000 1.200 27 P CA -0.077 63.026 63.100 0.004 0.000 0.772 27 P CB 0.516 32.219 31.700 0.005 0.000 0.855 28 E N 3.544 123.717 120.200 -0.045 0.000 2.145 28 E HA 0.290 4.640 4.350 0.000 0.000 0.262 28 E C -2.396 174.167 176.600 -0.061 0.000 0.883 28 E CA -2.883 53.485 56.400 -0.053 0.000 0.748 28 E CB 0.397 30.070 29.700 -0.047 0.000 1.140 28 E HN 0.248 nan 8.360 nan 0.000 0.417 29 P HA 0.157 nan 4.420 nan 0.000 0.267 29 P C 0.279 177.539 177.300 -0.067 0.000 1.205 29 P CA -0.151 62.905 63.100 -0.074 0.000 0.765 29 P CB 1.136 32.800 31.700 -0.061 0.000 0.828 30 G N 3.891 112.643 108.800 -0.079 0.000 2.611 30 G HA2 0.172 4.133 3.960 0.000 0.000 0.273 30 G HA3 0.172 4.133 3.960 0.000 0.000 0.273 30 G C -1.550 173.317 174.900 -0.056 0.000 1.305 30 G CA -1.101 43.958 45.100 -0.067 0.000 1.010 30 G HN 0.275 nan 8.290 nan 0.000 0.509 31 P HA -0.072 nan 4.420 nan 0.000 0.218 31 P C 0.771 178.050 177.300 -0.035 0.000 1.148 31 P CA 1.241 64.319 63.100 -0.036 0.000 0.822 31 P CB 0.112 31.794 31.700 -0.031 0.000 0.784 32 N N -1.302 117.371 118.700 -0.044 0.000 2.275 32 N HA 0.118 4.858 4.740 0.000 0.000 0.236 32 N C -0.109 175.370 175.510 -0.053 0.000 1.154 32 N CA -0.045 52.983 53.050 -0.038 0.000 0.866 32 N CB 0.371 38.835 38.487 -0.038 0.000 1.093 32 N HN 0.235 nan 8.380 nan 0.000 0.515 33 E N -0.164 119.996 120.200 -0.067 0.000 2.355 33 E HA 0.627 4.978 4.350 0.000 0.000 0.261 33 E C -0.837 175.726 176.600 -0.062 0.000 0.943 33 E CA -1.258 55.092 56.400 -0.085 0.000 0.806 33 E CB 2.303 31.927 29.700 -0.126 0.000 1.286 33 E HN -0.069 nan 8.360 nan 0.000 0.424 34 V N -1.033 118.849 119.914 -0.054 0.000 2.925 34 V HA 0.574 4.694 4.120 0.000 0.000 0.311 34 V C -1.178 174.907 176.094 -0.015 0.000 1.104 34 V CA -1.153 61.129 62.300 -0.031 0.000 0.954 34 V CB 1.581 33.389 31.823 -0.026 0.000 1.022 34 V HN 0.506 nan 8.190 nan 0.000 0.427 35 L N 4.515 125.745 121.223 0.011 0.000 2.275 35 L HA 0.678 5.018 4.340 0.000 0.000 0.288 35 L C -0.915 176.030 176.870 0.126 0.000 1.046 35 L CA -0.183 54.689 54.840 0.054 0.000 0.805 35 L CB 1.010 43.099 42.059 0.051 0.000 1.193 35 L HN 0.651 nan 8.230 nan 0.000 0.426 36 L N 5.265 126.591 121.223 0.171 0.000 2.329 36 L HA 0.504 4.845 4.340 0.000 0.000 0.279 36 L C 0.096 177.069 176.870 0.170 0.000 1.014 36 L CA -0.412 54.535 54.840 0.178 0.000 0.814 36 L CB 1.367 43.532 42.059 0.176 0.000 1.257 36 L HN 0.674 nan 8.230 nan 0.000 0.424 37 R N 3.422 123.971 120.500 0.082 0.000 2.248 37 R HA 0.314 4.654 4.340 0.000 0.000 0.337 37 R C -0.257 175.939 176.300 -0.173 0.000 1.106 37 R CA -0.721 55.254 56.100 -0.208 0.000 0.959 37 R CB 0.484 30.714 30.300 -0.117 0.000 1.075 37 R HN 0.448 nan 8.270 nan 0.000 0.480 38 M N 3.592 123.064 119.600 -0.214 0.000 2.250 38 M HA -0.046 4.434 4.480 0.000 0.000 0.337 38 M C 0.915 177.105 176.300 -0.183 0.000 1.161 38 M CA 0.852 56.070 55.300 -0.136 0.000 1.088 38 M CB 0.264 32.782 32.600 -0.136 0.000 1.639 38 M HN 0.699 nan 8.290 nan 0.000 0.447 39 H N 0.804 119.724 119.070 -0.252 0.000 2.249 39 H HA 0.332 4.888 4.556 0.000 0.000 0.261 39 H C -0.426 174.758 175.328 -0.239 0.000 0.976 39 H CA 0.395 56.213 56.048 -0.384 0.000 1.322 39 H CB 0.949 30.195 29.762 -0.859 0.000 1.418 39 H HN 0.577 nan 8.280 nan 0.000 0.561 40 S N 1.007 116.787 115.700 0.133 0.000 2.502 40 S HA 0.562 5.032 4.470 0.000 0.000 0.304 40 S C -0.955 173.675 174.600 0.050 0.000 1.097 40 S CA -0.633 57.639 58.200 0.120 0.000 1.045 40 S CB 2.599 65.934 63.200 0.224 0.000 1.019 40 S HN 0.174 nan 8.310 nan 0.000 0.481 41 V N 2.496 122.417 119.914 0.012 0.000 2.488 41 V HA 0.592 4.712 4.120 0.000 0.000 0.293 41 V C 0.595 176.675 176.094 -0.023 0.000 1.027 41 V CA -0.724 61.562 62.300 -0.024 0.000 0.862 41 V CB 1.527 33.316 31.823 -0.058 0.000 1.008 41 V HN 0.946 nan 8.190 nan 0.000 0.428 42 G N 4.387 113.163 108.800 -0.039 0.000 2.507 42 G HA2 0.739 4.699 3.960 0.000 0.000 0.271 42 G HA3 0.739 4.699 3.960 0.000 0.000 0.271 42 G C -0.444 174.392 174.900 -0.107 0.000 1.189 42 G CA -0.467 44.610 45.100 -0.037 0.000 0.859 42 G HN 0.906 nan 8.290 nan 0.000 0.542 43 I N -1.635 118.878 120.570 -0.096 0.000 2.846 43 I HA 0.826 4.996 4.170 0.000 0.000 0.307 43 I C 0.063 176.116 176.117 -0.107 0.000 1.053 43 I CA -1.161 60.029 61.300 -0.182 0.000 1.050 43 I CB 1.950 39.727 38.000 -0.372 0.000 1.239 43 I HN 0.706 nan 8.210 nan 0.000 0.439 44 C N 1.178 120.403 119.300 -0.125 0.000 3.336 44 C HA 0.748 5.208 4.460 0.000 0.000 0.352 44 C C 1.729 176.613 174.990 -0.176 0.000 1.567 44 C CA 0.215 59.246 59.018 0.022 0.000 1.328 44 C CB 0.917 28.757 27.740 0.167 0.000 1.922 44 C HN 1.092 nan 8.230 nan 0.000 0.439 45 G N 0.975 109.831 108.800 0.093 0.000 2.475 45 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 45 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 45 G C 1.640 176.576 174.900 0.059 0.000 1.125 45 G CA 2.058 47.214 45.100 0.094 0.000 0.755 45 G HN 1.476 nan 8.290 nan 0.000 0.565 46 S N 0.806 116.551 115.700 0.076 0.000 2.368 46 S HA -0.143 4.327 4.470 0.000 0.000 0.225 46 S C 1.844 176.522 174.600 0.130 0.000 1.030 46 S CA 1.738 59.947 58.200 0.015 0.000 0.999 46 S CB -0.368 62.855 63.200 0.039 0.000 0.844 46 S HN 0.379 nan 8.310 nan 0.000 0.459 47 D N 1.497 122.039 120.400 0.236 0.000 2.097 47 D HA -0.050 4.590 4.640 0.000 0.000 0.195 47 D C 2.242 178.789 176.300 0.412 0.000 0.989 47 D CA 1.407 55.622 54.000 0.358 0.000 0.827 47 D CB -0.544 40.403 40.800 0.246 0.000 0.966 47 D HN 0.359 nan 8.370 nan 0.000 0.456 48 V N 1.287 121.289 119.914 0.147 0.000 2.407 48 V HA -0.224 3.896 4.120 0.000 0.000 0.248 48 V C 2.407 178.721 176.094 0.366 0.000 1.055 48 V CA 1.469 63.949 62.300 0.299 0.000 1.049 48 V CB -0.603 31.095 31.823 -0.209 0.000 0.662 48 V HN 0.320 nan 8.190 nan 0.000 0.455 49 H N -0.936 118.223 119.070 0.147 0.000 2.357 49 H HA -0.140 4.416 4.556 0.000 0.000 0.301 49 H C 2.302 177.734 175.328 0.174 0.000 1.082 49 H CA 2.001 58.135 56.048 0.143 0.000 1.342 49 H CB -0.190 29.546 29.762 -0.044 0.000 1.389 49 H HN 0.542 nan 8.280 nan 0.000 0.511 50 Y N -1.336 119.216 120.300 0.420 0.000 2.274 50 Y HA -0.248 4.302 4.550 0.000 0.000 0.290 50 Y C 2.503 178.580 175.900 0.296 0.000 1.145 50 Y CA 0.730 59.023 58.100 0.322 0.000 1.203 50 Y CB -0.215 38.384 38.460 0.233 0.000 0.984 50 Y HN 0.319 nan 8.280 nan 0.000 0.533 51 W N 1.574 123.025 121.300 0.251 0.000 2.409 51 W HA -0.097 4.563 4.660 0.000 0.000 0.299 51 W C 1.703 178.227 176.519 0.008 0.000 1.203 51 W CA 1.599 59.006 57.345 0.103 0.000 1.298 51 W CB -0.436 29.077 29.460 0.087 0.000 1.127 51 W HN 0.043 nan 8.180 nan 0.000 0.528 52 E N -1.316 118.683 120.200 -0.336 0.000 2.051 52 E HA -0.178 4.172 4.350 0.000 0.000 0.189 52 E C 1.596 177.749 176.600 -0.745 0.000 0.979 52 E CA 1.604 57.502 56.400 -0.837 0.000 0.803 52 E CB -0.469 28.623 29.700 -1.014 0.000 0.761 52 E HN 0.367 nan 8.360 nan 0.000 0.451 53 Y N -0.991 119.231 120.300 -0.131 0.000 2.481 53 Y HA 0.327 4.878 4.550 0.000 0.000 0.247 53 Y C 1.374 177.335 175.900 0.103 0.000 1.151 53 Y CA 0.095 58.177 58.100 -0.030 0.000 1.238 53 Y CB 1.074 39.514 38.460 -0.034 0.000 1.179 53 Y HN 0.084 nan 8.280 nan 0.000 0.524 54 G N 1.829 110.801 108.800 0.287 0.000 2.203 54 G HA2 -0.321 3.640 3.960 0.000 0.000 0.263 54 G HA3 -0.321 3.640 3.960 0.000 0.000 0.263 54 G C 0.173 175.310 174.900 0.396 0.000 1.012 54 G CA 0.734 46.019 45.100 0.309 0.000 0.749 54 G HN 0.566 nan 8.290 nan 0.000 0.512 55 R N -1.945 118.856 120.500 0.500 0.000 2.828 55 R HA 0.659 4.999 4.340 0.000 0.000 0.280 55 R C -1.567 174.872 176.300 0.233 0.000 1.020 55 R CA -1.241 55.129 56.100 0.451 0.000 0.855 55 R CB 0.707 31.173 30.300 0.277 0.000 1.278 55 R HN 0.373 nan 8.270 nan 0.000 0.495 56 I N 2.111 122.759 120.570 0.130 0.000 2.576 56 I HA 0.428 4.598 4.170 0.000 0.000 0.279 56 I C 0.607 176.724 176.117 0.001 0.000 1.114 56 I CA 0.132 61.318 61.300 -0.189 0.000 1.076 56 I CB 1.437 39.185 38.000 -0.420 0.000 1.212 56 I HN 1.155 nan 8.210 nan 0.000 0.472 57 G N 5.717 114.471 108.800 -0.077 0.000 2.556 57 G HA2 -0.320 3.640 3.960 0.000 0.000 0.283 57 G HA3 -0.320 3.640 3.960 0.000 0.000 0.283 57 G C 0.595 175.429 174.900 -0.109 0.000 1.177 57 G CA 0.463 45.498 45.100 -0.108 0.000 0.978 57 G HN 0.573 nan 8.290 nan 0.000 0.554 58 N N 0.600 119.142 118.700 -0.264 0.000 2.467 58 N HA 0.085 4.825 4.740 0.000 0.000 0.184 58 N C 0.661 176.058 175.510 -0.189 0.000 1.106 58 N CA 0.474 53.369 53.050 -0.258 0.000 0.892 58 N CB -0.075 38.195 38.487 -0.361 0.000 0.969 58 N HN 0.396 nan 8.380 nan 0.000 0.454 59 F N 1.771 121.754 119.950 0.055 0.000 2.464 59 F HA 0.206 4.733 4.527 0.000 0.000 0.353 59 F C 0.651 176.563 175.800 0.187 0.000 1.191 59 F CA -1.006 57.062 58.000 0.114 0.000 1.147 59 F CB -0.038 39.079 39.000 0.196 0.000 1.294 59 F HN -0.100 nan 8.300 nan 0.000 0.583 60 I N 2.061 122.785 120.570 0.257 0.000 2.474 60 I HA 0.519 4.689 4.170 0.000 0.000 0.294 60 I C -0.849 175.345 176.117 0.128 0.000 1.005 60 I CA -0.801 60.623 61.300 0.206 0.000 1.113 60 I CB 1.583 39.661 38.000 0.131 0.000 1.289 60 I HN 0.056 nan 8.210 nan 0.000 0.436 61 V N 7.733 127.718 119.914 0.117 0.000 2.415 61 V HA 0.193 4.313 4.120 0.000 0.000 0.267 61 V C 1.006 177.128 176.094 0.047 0.000 1.042 61 V CA 0.036 62.360 62.300 0.039 0.000 1.000 61 V CB -0.094 31.755 31.823 0.044 0.000 1.015 61 V HN 0.837 nan 8.190 nan 0.000 0.478 62 K N 3.819 124.236 120.400 0.028 0.000 2.352 62 K HA 0.173 4.494 4.320 0.000 0.000 0.194 62 K C 0.457 177.065 176.600 0.013 0.000 1.038 62 K CA 0.256 56.559 56.287 0.028 0.000 1.023 62 K CB 0.380 32.897 32.500 0.029 0.000 0.840 62 K HN 0.768 nan 8.250 nan 0.000 0.519 63 K N 0.276 120.673 120.400 -0.005 0.000 2.536 63 K HA 0.382 4.702 4.320 0.000 0.000 0.269 63 K C -3.222 173.337 176.600 -0.069 0.000 0.965 63 K CA -2.184 54.087 56.287 -0.027 0.000 0.860 63 K CB 1.254 33.745 32.500 -0.014 0.000 1.423 63 K HN -0.365 nan 8.250 nan 0.000 0.438 64 P HA -0.113 nan 4.420 nan 0.000 0.259 64 P C -1.006 176.234 177.300 -0.099 0.000 1.163 64 P CA 0.509 63.448 63.100 -0.269 0.000 0.760 64 P CB 0.289 31.704 31.700 -0.475 0.000 0.762 65 M N 3.837 123.384 119.600 -0.088 0.000 2.326 65 M HA 0.312 4.792 4.480 0.000 0.000 0.306 65 M C -1.146 175.112 176.300 -0.071 0.000 1.054 65 M CA -1.056 54.207 55.300 -0.062 0.000 0.922 65 M CB 1.670 34.207 32.600 -0.106 0.000 1.632 65 M HN -0.109 nan 8.290 nan 0.000 0.436 66 V N 5.879 125.738 119.914 -0.091 0.000 2.572 66 V HA 0.182 4.302 4.120 0.000 0.000 0.291 66 V C 0.432 176.472 176.094 -0.090 0.000 1.039 66 V CA -0.145 62.065 62.300 -0.149 0.000 1.055 66 V CB 0.692 32.376 31.823 -0.232 0.000 0.969 66 V HN 0.817 nan 8.190 nan 0.000 0.482 67 L N 3.415 124.599 121.223 -0.065 0.000 2.488 67 L HA 0.843 5.183 4.340 0.000 0.000 0.249 67 L C 0.771 177.651 176.870 0.017 0.000 1.151 67 L CA 0.033 54.887 54.840 0.022 0.000 0.806 67 L CB 0.890 43.004 42.059 0.091 0.000 1.261 67 L HN 0.918 nan 8.230 nan 0.000 0.484 68 G N 0.293 109.157 108.800 0.106 0.000 3.055 68 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 68 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 68 G C -0.447 174.473 174.900 0.034 0.000 1.087 68 G CA -0.064 45.051 45.100 0.025 0.000 0.779 68 G HN 1.116 nan 8.290 nan 0.000 0.599 69 H N -0.273 118.759 119.070 -0.063 0.000 3.780 69 H HA 0.189 4.745 4.556 0.000 0.000 0.266 69 H C -0.086 175.228 175.328 -0.024 0.000 1.144 69 H CA 0.392 56.377 56.048 -0.105 0.000 1.176 69 H CB 0.515 30.237 29.762 -0.066 0.000 1.690 69 H HN 0.551 nan 8.280 nan 0.000 0.835 70 E N 1.830 121.859 120.200 -0.284 0.000 2.400 70 E HA 0.675 5.025 4.350 0.000 0.000 0.232 70 E C -0.704 175.870 176.600 -0.044 0.000 0.988 70 E CA -0.441 55.892 56.400 -0.112 0.000 0.823 70 E CB 1.619 31.215 29.700 -0.174 0.000 1.246 70 E HN 0.468 nan 8.360 nan 0.000 0.441 71 A N 1.659 124.487 122.820 0.013 0.000 2.530 71 A HA 0.855 5.176 4.320 0.000 0.000 0.288 71 A C -0.680 176.969 177.584 0.108 0.000 1.172 71 A CA -0.683 51.371 52.037 0.028 0.000 0.733 71 A CB 1.789 20.759 19.000 -0.051 0.000 1.320 71 A HN 0.405 nan 8.150 nan 0.000 0.419 72 S N -1.467 114.311 115.700 0.130 0.000 2.607 72 S HA 0.958 5.428 4.470 0.000 0.000 0.273 72 S C -0.190 174.538 174.600 0.214 0.000 1.148 72 S CA -0.061 58.269 58.200 0.216 0.000 0.833 72 S CB 1.410 64.784 63.200 0.291 0.000 1.130 72 S HN 2.509 nan 8.310 nan 0.000 0.470 73 G N -0.097 108.875 108.800 0.287 0.000 2.490 73 G HA2 0.585 4.545 3.960 0.000 0.000 0.308 73 G HA3 0.585 4.545 3.960 0.000 0.000 0.308 73 G C -1.622 173.471 174.900 0.322 0.000 1.286 73 G CA -0.529 44.694 45.100 0.205 0.000 0.825 73 G HN 0.881 nan 8.290 nan 0.000 0.479 74 T N 0.414 115.089 114.554 0.201 0.000 2.829 74 T HA 0.526 4.876 4.350 0.000 0.000 0.280 74 T C 0.047 174.833 174.700 0.143 0.000 0.999 74 T CA -0.329 61.897 62.100 0.210 0.000 0.983 74 T CB 1.835 70.820 68.868 0.196 0.000 0.968 74 T HN 0.516 nan 8.240 nan 0.000 0.446 75 V N 3.523 123.507 119.914 0.117 0.000 2.485 75 V HA 0.068 4.188 4.120 0.000 0.000 0.287 75 V C 1.401 177.552 176.094 0.095 0.000 1.022 75 V CA 0.344 62.696 62.300 0.086 0.000 1.067 75 V CB 0.677 32.522 31.823 0.037 0.000 0.967 75 V HN 0.928 nan 8.190 nan 0.000 0.479 76 E N 4.505 124.776 120.200 0.117 0.000 2.099 76 E HA 0.133 4.483 4.350 0.000 0.000 0.191 76 E C 0.763 177.403 176.600 0.067 0.000 0.962 76 E CA 0.868 57.346 56.400 0.130 0.000 0.826 76 E CB 0.358 30.198 29.700 0.233 0.000 0.788 76 E HN 0.667 nan 8.360 nan 0.000 0.461 77 K N -0.439 119.988 120.400 0.046 0.000 2.532 77 K HA 0.453 4.774 4.320 0.000 0.000 0.265 77 K C -1.596 175.001 176.600 -0.005 0.000 0.948 77 K CA -0.782 55.511 56.287 0.010 0.000 0.842 77 K CB 2.048 34.544 32.500 -0.007 0.000 1.392 77 K HN -0.025 nan 8.250 nan 0.000 0.436 78 V N -0.592 119.310 119.914 -0.019 0.000 2.914 78 V HA 0.812 4.932 4.120 0.000 0.000 0.314 78 V C 0.213 176.288 176.094 -0.032 0.000 1.084 78 V CA -0.610 61.671 62.300 -0.032 0.000 0.963 78 V CB 1.439 33.235 31.823 -0.044 0.000 1.025 78 V HN 0.832 nan 8.190 nan 0.000 0.432 79 G N 1.531 110.309 108.800 -0.037 0.000 2.606 79 G HA2 0.369 4.330 3.960 0.000 0.000 0.252 79 G HA3 0.369 4.330 3.960 0.000 0.000 0.252 79 G C 1.033 175.917 174.900 -0.026 0.000 1.206 79 G CA 0.155 45.234 45.100 -0.034 0.000 0.861 79 G HN 1.632 nan 8.290 nan 0.000 0.561 80 S N -0.500 115.185 115.700 -0.024 0.000 2.440 80 S HA -0.107 4.363 4.470 0.000 0.000 0.238 80 S C 1.880 176.472 174.600 -0.013 0.000 1.010 80 S CA 1.435 59.624 58.200 -0.018 0.000 0.972 80 S CB -0.002 63.188 63.200 -0.018 0.000 0.774 80 S HN 0.332 nan 8.310 nan 0.000 0.501 81 S N 0.526 116.218 115.700 -0.013 0.000 2.556 81 S HA 0.318 4.789 4.470 0.000 0.000 0.216 81 S C 0.273 174.878 174.600 0.009 0.000 0.970 81 S CA -0.353 57.844 58.200 -0.005 0.000 0.912 81 S CB 0.245 63.438 63.200 -0.010 0.000 0.790 81 S HN 0.346 nan 8.310 nan 0.000 0.504 82 V N 2.604 122.522 119.914 0.007 0.000 2.508 82 V HA 0.235 4.355 4.120 0.000 0.000 0.281 82 V C 0.603 176.715 176.094 0.031 0.000 1.041 82 V CA 0.288 62.604 62.300 0.027 0.000 1.016 82 V CB 1.270 33.076 31.823 -0.028 0.000 0.984 82 V HN 0.213 nan 8.190 nan 0.000 0.478 83 K N 1.701 122.162 120.400 0.101 0.000 2.474 83 K HA 0.127 4.447 4.320 0.000 0.000 0.204 83 K C 1.491 178.149 176.600 0.096 0.000 1.220 83 K CA 0.058 56.389 56.287 0.073 0.000 0.966 83 K CB 0.191 32.726 32.500 0.059 0.000 1.049 83 K HN 0.872 nan 8.250 nan 0.000 0.554 84 H N 0.111 119.157 119.070 -0.040 0.000 2.539 84 H HA 0.290 4.846 4.556 0.000 0.000 0.269 84 H C -0.195 175.114 175.328 -0.032 0.000 0.980 84 H CA 0.017 56.041 56.048 -0.039 0.000 1.152 84 H CB 0.023 29.750 29.762 -0.058 0.000 1.407 84 H HN -0.014 nan 8.280 nan 0.000 0.564 85 L N 1.562 122.571 121.223 -0.356 0.000 2.422 85 L HA 0.442 4.783 4.340 0.000 0.000 0.264 85 L C -0.622 176.165 176.870 -0.139 0.000 0.984 85 L CA -1.003 53.665 54.840 -0.287 0.000 0.819 85 L CB 2.747 44.552 42.059 -0.423 0.000 1.330 85 L HN 0.133 nan 8.230 nan 0.000 0.410 86 K N 0.988 121.341 120.400 -0.079 0.000 2.480 86 K HA 0.708 5.029 4.320 0.000 0.000 0.258 86 K C -3.011 173.579 176.600 -0.015 0.000 0.990 86 K CA -2.148 54.116 56.287 -0.039 0.000 0.857 86 K CB 1.887 34.374 32.500 -0.023 0.000 1.384 86 K HN 0.054 nan 8.250 nan 0.000 0.446 87 P HA -0.002 nan 4.420 nan 0.000 0.262 87 P C 0.458 177.776 177.300 0.031 0.000 1.182 87 P CA 1.574 64.687 63.100 0.021 0.000 0.761 87 P CB 0.533 32.245 31.700 0.021 0.000 0.795 88 G N 2.125 110.955 108.800 0.052 0.000 2.232 88 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 88 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 88 G C -0.065 174.872 174.900 0.061 0.000 0.996 88 G CA -0.407 44.730 45.100 0.061 0.000 0.626 88 G HN 0.496 nan 8.290 nan 0.000 0.509 89 D N 1.419 121.844 120.400 0.041 0.000 2.424 89 D HA 0.387 5.027 4.640 0.000 0.000 0.244 89 D C 0.995 177.333 176.300 0.064 0.000 1.134 89 D CA 0.224 54.242 54.000 0.030 0.000 0.881 89 D CB 0.513 41.313 40.800 0.001 0.000 1.191 89 D HN 0.420 nan 8.370 nan 0.000 0.445 90 R N 0.949 121.468 120.500 0.032 0.000 2.308 90 R HA 0.491 4.832 4.340 0.000 0.000 0.305 90 R C -0.141 176.180 176.300 0.034 0.000 1.053 90 R CA -0.701 55.419 56.100 0.032 0.000 0.957 90 R CB 1.090 31.232 30.300 -0.263 0.000 1.022 90 R HN 0.265 nan 8.270 nan 0.000 0.461 91 V N -1.213 118.776 119.914 0.125 0.000 3.114 91 V HA 0.886 5.006 4.120 0.000 0.000 0.308 91 V C -0.713 175.504 176.094 0.206 0.000 1.168 91 V CA -1.271 61.116 62.300 0.146 0.000 1.015 91 V CB 2.025 33.930 31.823 0.136 0.000 1.050 91 V HN 0.812 nan 8.190 nan 0.000 0.433 92 A N 3.131 126.114 122.820 0.273 0.000 2.312 92 A HA 0.901 5.221 4.320 0.000 0.000 0.326 92 A C -0.475 177.347 177.584 0.397 0.000 1.172 92 A CA -0.727 51.521 52.037 0.352 0.000 0.821 92 A CB 0.629 19.878 19.000 0.416 0.000 1.166 92 A HN 0.916 nan 8.150 nan 0.000 0.493 93 I N 1.540 122.291 120.570 0.302 0.000 2.339 93 I HA 0.245 4.415 4.170 0.000 0.000 0.290 93 I C 0.288 176.384 176.117 -0.034 0.000 0.994 93 I CA -0.165 61.197 61.300 0.104 0.000 1.191 93 I CB 1.653 39.620 38.000 -0.054 0.000 1.343 93 I HN 0.773 nan 8.210 nan 0.000 0.458 94 E N 8.913 128.912 120.200 -0.336 0.000 2.089 94 E HA 0.222 4.572 4.350 0.000 0.000 0.284 94 E C -1.611 174.861 176.600 -0.213 0.000 1.023 94 E CA -1.872 54.023 56.400 -0.841 0.000 0.819 94 E CB 1.159 30.238 29.700 -1.036 0.000 1.076 94 E HN 0.351 nan 8.360 nan 0.000 0.396 95 P HA -0.097 nan 4.420 nan 0.000 0.221 95 P C 0.426 177.511 177.300 -0.358 0.000 1.145 95 P CA 0.571 63.452 63.100 -0.366 0.000 0.795 95 P CB 0.202 31.468 31.700 -0.724 0.000 0.775 96 G N 0.247 108.952 108.800 -0.158 0.000 2.404 96 G HA2 0.495 4.455 3.960 0.000 0.000 0.316 96 G HA3 0.495 4.455 3.960 0.000 0.000 0.316 96 G C -0.648 174.065 174.900 -0.312 0.000 1.074 96 G CA -0.167 44.969 45.100 0.061 0.000 0.989 96 G HN 0.303 nan 8.290 nan 0.000 0.430 97 A N 5.117 127.745 122.820 -0.320 0.000 2.311 97 A HA 0.796 5.116 4.320 0.000 0.000 0.306 97 A C -2.642 174.735 177.584 -0.345 0.000 1.189 97 A CA -1.573 49.966 52.037 -0.830 0.000 0.791 97 A CB 1.675 20.225 19.000 -0.750 0.000 1.172 97 A HN 0.457 nan 8.150 nan 0.000 0.481 98 P HA 0.142 nan 4.420 nan 0.000 0.265 98 P C 0.539 177.823 177.300 -0.025 0.000 1.193 98 P CA 0.098 63.169 63.100 -0.048 0.000 0.765 98 P CB 0.611 32.328 31.700 0.028 0.000 0.823 99 R N 1.703 122.223 120.500 0.033 0.000 2.210 99 R HA 0.029 4.369 4.340 0.000 0.000 0.203 99 R C 0.622 176.941 176.300 0.032 0.000 1.010 99 R CA 0.786 56.900 56.100 0.023 0.000 1.008 99 R CB 0.301 30.633 30.300 0.053 0.000 0.923 99 R HN 0.654 nan 8.270 nan 0.000 0.469 100 E N -0.801 119.435 120.200 0.059 0.000 2.356 100 E HA 0.152 4.502 4.350 0.000 0.000 0.275 100 E C -1.285 175.368 176.600 0.088 0.000 0.904 100 E CA -0.902 55.536 56.400 0.064 0.000 0.757 100 E CB 0.902 30.642 29.700 0.066 0.000 1.232 100 E HN -0.256 nan 8.360 nan 0.000 0.442 101 N N 2.251 120.996 118.700 0.075 0.000 3.178 101 N HA 0.051 4.791 4.740 0.000 0.000 0.300 101 N C -1.143 174.420 175.510 0.087 0.000 1.242 101 N CA -0.181 52.921 53.050 0.087 0.000 1.192 101 N CB -0.199 38.325 38.487 0.062 0.000 1.463 101 N HN 0.540 nan 8.380 nan 0.000 0.539 102 D N -0.787 119.684 120.400 0.120 0.000 2.414 102 D HA 0.049 4.690 4.640 0.000 0.000 0.259 102 D C 0.980 177.315 176.300 0.059 0.000 1.269 102 D CA -0.216 53.846 54.000 0.104 0.000 1.028 102 D CB 0.593 41.501 40.800 0.181 0.000 1.093 102 D HN 0.006 nan 8.370 nan 0.000 0.545 103 E N -0.695 119.466 120.200 -0.064 0.000 2.153 103 E HA -0.117 4.234 4.350 0.000 0.000 0.194 103 E C 1.928 178.416 176.600 -0.186 0.000 0.988 103 E CA 0.770 57.063 56.400 -0.178 0.000 0.811 103 E CB -0.444 29.059 29.700 -0.328 0.000 0.746 103 E HN 0.534 nan 8.360 nan 0.000 0.466 104 F N 0.210 120.212 119.950 0.086 0.000 2.186 104 F HA -0.199 4.328 4.527 0.000 0.000 0.299 104 F C 2.642 178.528 175.800 0.144 0.000 1.090 104 F CA 0.772 58.834 58.000 0.104 0.000 1.307 104 F CB -0.524 38.540 39.000 0.107 0.000 1.019 104 F HN 0.058 nan 8.300 nan 0.000 0.489 105 C N 0.297 119.790 119.300 0.322 0.000 2.453 105 C HA -0.125 4.335 4.460 0.000 0.000 0.277 105 C C 2.630 177.750 174.990 0.217 0.000 1.262 105 C CA 0.749 59.952 59.018 0.308 0.000 1.718 105 C CB -0.871 27.022 27.740 0.255 0.000 2.031 105 C HN 0.401 nan 8.230 nan 0.000 0.480 106 K N 1.450 121.932 120.400 0.136 0.000 2.097 106 K HA -0.157 4.163 4.320 0.000 0.000 0.206 106 K C 1.842 178.493 176.600 0.086 0.000 1.049 106 K CA 1.660 58.001 56.287 0.089 0.000 0.933 106 K CB -0.303 32.223 32.500 0.043 0.000 0.717 106 K HN 0.676 nan 8.250 nan 0.000 0.442 107 M N -1.809 117.840 119.600 0.081 0.000 2.659 107 M HA 0.203 4.683 4.480 0.000 0.000 0.243 107 M C 0.884 177.254 176.300 0.117 0.000 1.111 107 M CA 1.355 56.700 55.300 0.075 0.000 1.070 107 M CB 0.334 32.960 32.600 0.043 0.000 1.525 107 M HN 0.191 nan 8.290 nan 0.000 0.517 108 G N 1.820 110.718 108.800 0.163 0.000 2.157 108 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 108 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 108 G C 0.189 175.184 174.900 0.158 0.000 0.982 108 G CA -0.049 45.161 45.100 0.184 0.000 0.650 108 G HN 0.582 nan 8.290 nan 0.000 0.527 109 R N 0.328 120.934 120.500 0.177 0.000 3.220 109 R HA 0.341 4.681 4.340 0.000 0.000 0.324 109 R C 1.572 177.954 176.300 0.136 0.000 1.283 109 R CA -0.181 55.983 56.100 0.107 0.000 1.387 109 R CB -0.314 30.096 30.300 0.182 0.000 1.413 109 R HN 0.576 nan 8.270 nan 0.000 0.610 110 Y N 0.300 120.739 120.300 0.231 0.000 2.384 110 Y HA -0.243 4.308 4.550 0.000 0.000 0.289 110 Y C 1.763 177.758 175.900 0.157 0.000 1.152 110 Y CA 1.149 59.380 58.100 0.218 0.000 1.258 110 Y CB -0.610 37.995 38.460 0.242 0.000 0.979 110 Y HN 0.195 nan 8.280 nan 0.000 0.549 111 N N 1.614 120.266 118.700 -0.080 0.000 2.364 111 N HA -0.170 4.570 4.740 0.000 0.000 0.183 111 N C 1.193 176.764 175.510 0.102 0.000 1.022 111 N CA 1.551 54.596 53.050 -0.008 0.000 0.883 111 N CB -0.739 37.614 38.487 -0.224 0.000 0.965 111 N HN 0.564 nan 8.380 nan 0.000 0.438 112 L N 0.212 121.459 121.223 0.039 0.000 2.592 112 L HA 0.143 4.484 4.340 0.000 0.000 0.227 112 L C 0.964 177.614 176.870 -0.366 0.000 1.127 112 L CA -0.271 54.472 54.840 -0.162 0.000 0.884 112 L CB -0.139 41.740 42.059 -0.300 0.000 1.065 112 L HN 0.019 nan 8.230 nan 0.000 0.457 113 S N 0.970 116.645 115.700 -0.041 0.000 2.546 113 S HA 0.064 4.535 4.470 0.000 0.000 0.290 113 S C -1.260 173.340 174.600 0.000 0.000 1.262 113 S CA -1.097 57.135 58.200 0.054 0.000 1.083 113 S CB 0.848 64.174 63.200 0.209 0.000 0.859 113 S HN -0.005 nan 8.310 nan 0.000 0.495 114 P HA -0.076 nan 4.420 nan 0.000 0.216 114 P C 0.959 178.293 177.300 0.057 0.000 1.150 114 P CA 1.011 64.106 63.100 -0.009 0.000 0.837 114 P CB 0.038 31.745 31.700 0.012 0.000 0.786 115 S N -1.800 113.952 115.700 0.087 0.000 2.622 115 S HA 0.145 4.616 4.470 0.000 0.000 0.236 115 S C 0.539 175.207 174.600 0.113 0.000 0.956 115 S CA -0.624 57.633 58.200 0.096 0.000 0.971 115 S CB -1.234 62.020 63.200 0.091 0.000 0.782 115 S HN 0.043 nan 8.310 nan 0.000 0.468 116 I N 2.203 122.846 120.570 0.122 0.000 2.752 116 I HA 0.239 4.409 4.170 0.000 0.000 0.287 116 I C -0.060 176.156 176.117 0.166 0.000 1.188 116 I CA -0.637 60.747 61.300 0.139 0.000 1.427 116 I CB 0.473 38.566 38.000 0.154 0.000 1.365 116 I HN 0.389 nan 8.210 nan 0.000 0.585 117 F N 8.292 128.256 119.950 0.022 0.000 2.396 117 F HA 0.446 4.973 4.527 0.000 0.000 0.343 117 F C -1.293 174.565 175.800 0.096 0.000 1.104 117 F CA -0.377 57.643 58.000 0.034 0.000 1.161 117 F CB 0.825 39.804 39.000 -0.034 0.000 1.146 117 F HN 0.338 nan 8.300 nan 0.000 0.522 118 F N 6.342 125.819 119.950 -0.789 0.000 2.653 118 F HA 0.368 4.895 4.527 0.000 0.000 0.327 118 F C -0.709 174.682 175.800 -0.682 0.000 1.195 118 F CA -1.066 56.612 58.000 -0.536 0.000 0.993 118 F CB 0.547 39.337 39.000 -0.351 0.000 1.259 118 F HN 0.563 nan 8.300 nan 0.000 0.478 119 C N 5.203 124.057 119.300 -0.743 0.000 2.437 119 C HA 0.369 4.830 4.460 0.000 0.000 0.399 119 C C 1.356 176.231 174.990 -0.193 0.000 1.478 119 C CA 0.957 59.742 59.018 -0.389 0.000 1.538 119 C CB -0.905 26.674 27.740 -0.270 0.000 2.506 119 C HN 1.348 nan 8.230 nan 0.000 0.603 120 A N 3.099 125.828 122.820 -0.152 0.000 2.899 120 A HA -0.185 4.135 4.320 0.000 0.000 0.257 120 A C 0.450 177.904 177.584 -0.216 0.000 1.335 120 A CA 1.477 53.449 52.037 -0.110 0.000 0.924 120 A CB -2.143 16.891 19.000 0.057 0.000 1.105 120 A HN 0.899 nan 8.150 nan 0.000 0.765 121 T N 2.866 117.278 114.554 -0.237 0.000 2.821 121 T HA 0.534 4.885 4.350 0.000 0.000 0.307 121 T C -2.432 172.060 174.700 -0.347 0.000 1.034 121 T CA -0.832 61.049 62.100 -0.366 0.000 0.953 121 T CB 1.843 70.471 68.868 -0.400 0.000 0.968 121 T HN 0.359 nan 8.240 nan 0.000 0.462 122 P HA 0.031 nan 4.420 nan 0.000 0.263 122 P C -2.217 175.051 177.300 -0.053 0.000 1.168 122 P CA -0.748 62.240 63.100 -0.186 0.000 0.759 122 P CB 0.320 31.927 31.700 -0.154 0.000 0.782 123 P HA 0.155 nan 4.420 nan 0.000 0.254 123 P C -0.617 176.660 177.300 -0.039 0.000 1.494 123 P CA 0.095 63.176 63.100 -0.030 0.000 0.961 123 P CB 0.374 32.084 31.700 0.017 0.000 1.493 124 D N 1.030 121.356 120.400 -0.124 0.000 2.280 124 D HA 0.151 4.792 4.640 0.000 0.000 0.243 124 D C 0.102 176.332 176.300 -0.116 0.000 1.129 124 D CA 0.054 53.955 54.000 -0.164 0.000 0.848 124 D CB 1.073 41.491 40.800 -0.637 0.000 1.107 124 D HN -0.003 nan 8.370 nan 0.000 0.471 125 D N 1.057 121.496 120.400 0.065 0.000 2.424 125 D HA 0.238 4.879 4.640 0.000 0.000 0.244 125 D C 0.943 177.298 176.300 0.091 0.000 1.134 125 D CA 0.088 54.134 54.000 0.076 0.000 0.881 125 D CB 1.253 42.142 40.800 0.149 0.000 1.191 125 D HN 0.349 nan 8.370 nan 0.000 0.445 126 G N 0.835 109.618 108.800 -0.030 0.000 2.508 126 G HA2 0.114 4.074 3.960 0.000 0.000 0.278 126 G HA3 0.114 4.074 3.960 0.000 0.000 0.278 126 G C 0.514 175.258 174.900 -0.261 0.000 1.389 126 G CA -0.612 44.419 45.100 -0.115 0.000 1.050 126 G HN 0.675 nan 8.290 nan 0.000 0.522 127 N N -0.995 117.452 118.700 -0.423 0.000 2.338 127 N HA 0.109 4.849 4.740 0.000 0.000 0.251 127 N C -0.069 175.283 175.510 -0.264 0.000 1.199 127 N CA -0.318 52.401 53.050 -0.551 0.000 0.879 127 N CB 0.556 38.436 38.487 -1.011 0.000 1.159 127 N HN 0.166 nan 8.380 nan 0.000 0.514 128 L N 2.521 123.640 121.223 -0.173 0.000 2.395 128 L HA 0.271 4.611 4.340 0.000 0.000 0.268 128 L C -0.241 176.556 176.870 -0.122 0.000 1.223 128 L CA -0.333 54.437 54.840 -0.117 0.000 1.093 128 L CB -0.495 41.523 42.059 -0.068 0.000 1.349 128 L HN 0.555 nan 8.230 nan 0.000 0.427 129 C N 0.029 119.260 119.300 -0.115 0.000 3.263 129 C HA 0.444 4.904 4.460 0.000 0.000 0.369 129 C C 1.276 176.199 174.990 -0.111 0.000 1.634 129 C CA -0.995 57.967 59.018 -0.094 0.000 1.143 129 C CB 1.682 29.378 27.740 -0.074 0.000 1.910 129 C HN 0.504 nan 8.230 nan 0.000 0.425 130 R N 0.214 120.654 120.500 -0.099 0.000 2.052 130 R HA 0.328 4.668 4.340 0.000 0.000 0.224 130 R C -0.325 175.658 176.300 -0.529 0.000 1.149 130 R CA 1.265 57.185 56.100 -0.300 0.000 0.962 130 R CB -0.578 29.611 30.300 -0.185 0.000 0.856 130 R HN 0.720 nan 8.270 nan 0.000 0.433 131 F N -0.519 119.467 119.950 0.060 0.000 2.520 131 F HA 0.373 4.900 4.527 0.000 0.000 0.322 131 F C -0.540 175.354 175.800 0.158 0.000 1.103 131 F CA -1.228 56.825 58.000 0.088 0.000 0.926 131 F CB 1.645 40.680 39.000 0.058 0.000 1.154 131 F HN -0.123 nan 8.300 nan 0.000 0.453 132 Y N 3.417 123.818 120.300 0.169 0.000 2.470 132 Y HA 0.466 5.016 4.550 0.000 0.000 0.341 132 Y C -1.236 174.730 175.900 0.110 0.000 1.021 132 Y CA -1.471 56.694 58.100 0.108 0.000 1.025 132 Y CB 1.618 40.108 38.460 0.049 0.000 1.266 132 Y HN 0.639 nan 8.280 nan 0.000 0.448 133 K N 3.698 123.742 120.400 -0.593 0.000 2.156 133 K HA 0.680 5.000 4.320 0.000 0.000 0.254 133 K C -1.816 174.375 176.600 -0.682 0.000 0.950 133 K CA -0.723 55.299 56.287 -0.441 0.000 0.849 133 K CB 2.264 34.612 32.500 -0.254 0.000 1.100 133 K HN 0.830 nan 8.250 nan 0.000 0.434 134 H N -0.016 118.800 119.070 -0.422 0.000 3.046 134 H HA 0.204 4.760 4.556 0.000 0.000 0.361 134 H C -1.365 173.865 175.328 -0.164 0.000 1.235 134 H CA -0.731 55.135 56.048 -0.302 0.000 1.146 134 H CB 1.696 31.436 29.762 -0.037 0.000 1.859 134 H HN 0.803 nan 8.280 nan 0.000 0.548 135 N N 1.921 120.310 118.700 -0.519 0.000 2.411 135 N HA -0.033 4.707 4.740 0.000 0.000 0.261 135 N C 0.819 176.299 175.510 -0.051 0.000 1.248 135 N CA 0.799 53.694 53.050 -0.258 0.000 0.885 135 N CB 1.032 39.365 38.487 -0.256 0.000 1.062 135 N HN 0.734 nan 8.380 nan 0.000 0.471 136 A N 4.445 127.255 122.820 -0.016 0.000 1.978 136 A HA -0.129 4.191 4.320 0.000 0.000 0.220 136 A C 2.092 179.717 177.584 0.069 0.000 1.170 136 A CA 1.857 53.914 52.037 0.033 0.000 0.636 136 A CB -0.616 18.418 19.000 0.056 0.000 0.810 136 A HN 0.821 nan 8.150 nan 0.000 0.448 137 A N -1.817 120.984 122.820 -0.032 0.000 2.121 137 A HA 0.158 4.478 4.320 0.000 0.000 0.218 137 A C 1.213 178.407 177.584 -0.649 0.000 1.154 137 A CA 0.814 52.659 52.037 -0.319 0.000 0.679 137 A CB -0.516 18.263 19.000 -0.369 0.000 0.795 137 A HN 0.459 nan 8.150 nan 0.000 0.458 138 F N -1.123 118.686 119.950 -0.235 0.000 2.750 138 F HA 0.267 4.794 4.527 0.000 0.000 0.297 138 F C 0.097 175.832 175.800 -0.108 0.000 1.138 138 F CA -0.558 57.327 58.000 -0.192 0.000 1.346 138 F CB 0.339 39.315 39.000 -0.041 0.000 0.965 138 F HN -0.001 nan 8.300 nan 0.000 0.514 139 C N 0.488 119.684 119.300 -0.174 0.000 2.322 139 C HA 0.543 5.004 4.460 0.000 0.000 0.324 139 C C -0.628 174.249 174.990 -0.188 0.000 1.249 139 C CA -0.998 58.017 59.018 -0.006 0.000 1.453 139 C CB -0.546 27.227 27.740 0.054 0.000 2.145 139 C HN 0.236 nan 8.230 nan 0.000 0.466 140 Y N 1.496 121.870 120.300 0.123 0.000 2.352 140 Y HA 0.431 4.981 4.550 0.000 0.000 0.339 140 Y C 0.475 176.441 175.900 0.109 0.000 0.992 140 Y CA -0.760 57.424 58.100 0.139 0.000 1.100 140 Y CB 0.862 39.449 38.460 0.211 0.000 1.192 140 Y HN 0.523 nan 8.280 nan 0.000 0.458 141 K N 3.578 124.095 120.400 0.194 0.000 2.412 141 K HA 0.275 4.595 4.320 0.000 0.000 0.281 141 K C -1.038 175.617 176.600 0.092 0.000 1.027 141 K CA -0.124 56.226 56.287 0.105 0.000 0.989 141 K CB 0.339 32.876 32.500 0.063 0.000 0.935 141 K HN 0.723 nan 8.250 nan 0.000 0.475 142 L N 6.863 128.100 121.223 0.023 0.000 2.292 142 L HA 0.344 4.685 4.340 0.000 0.000 0.284 142 L C -1.948 174.885 176.870 -0.063 0.000 1.065 142 L CA -2.330 52.490 54.840 -0.033 0.000 0.806 142 L CB 1.290 43.276 42.059 -0.121 0.000 1.175 142 L HN 0.596 nan 8.230 nan 0.000 0.431 143 P HA 0.063 nan 4.420 nan 0.000 0.272 143 P C -0.167 177.080 177.300 -0.089 0.000 1.240 143 P CA -0.359 62.709 63.100 -0.053 0.000 0.791 143 P CB 0.671 32.347 31.700 -0.040 0.000 0.978 144 D N 0.339 120.694 120.400 -0.075 0.000 2.178 144 D HA -0.136 4.504 4.640 0.000 0.000 0.201 144 D C 1.121 177.366 176.300 -0.092 0.000 0.980 144 D CA 1.232 55.179 54.000 -0.089 0.000 0.842 144 D CB -0.574 40.190 40.800 -0.059 0.000 0.948 144 D HN 0.459 nan 8.370 nan 0.000 0.472 145 N N 0.572 119.229 118.700 -0.072 0.000 2.362 145 N HA -0.037 4.703 4.740 0.000 0.000 0.204 145 N C -0.608 174.857 175.510 -0.076 0.000 1.166 145 N CA 0.030 53.041 53.050 -0.065 0.000 0.831 145 N CB 0.211 38.670 38.487 -0.046 0.000 1.008 145 N HN -0.084 nan 8.380 nan 0.000 0.472 146 V N 1.179 121.030 119.914 -0.105 0.000 2.444 146 V HA 0.292 4.412 4.120 0.000 0.000 0.294 146 V C 0.454 176.446 176.094 -0.169 0.000 1.022 146 V CA -0.894 61.337 62.300 -0.113 0.000 0.850 146 V CB 1.359 33.119 31.823 -0.104 0.000 0.992 146 V HN 0.381 nan 8.190 nan 0.000 0.426 147 T N 1.032 115.506 114.554 -0.133 0.000 2.813 147 T HA 0.310 4.660 4.350 0.000 0.000 0.297 147 T C 1.022 175.628 174.700 -0.156 0.000 1.036 147 T CA 0.078 62.090 62.100 -0.147 0.000 1.044 147 T CB 0.472 69.315 68.868 -0.042 0.000 0.993 147 T HN 0.294 nan 8.240 nan 0.000 0.535 148 F N 0.439 120.298 119.950 -0.152 0.000 2.161 148 F HA -0.027 4.501 4.527 0.000 0.000 0.300 148 F C 2.777 178.534 175.800 -0.072 0.000 1.089 148 F CA 1.603 59.490 58.000 -0.188 0.000 1.282 148 F CB -0.270 38.422 39.000 -0.512 0.000 1.010 148 F HN 0.713 nan 8.300 nan 0.000 0.485 149 E N -0.133 120.156 120.200 0.148 0.000 2.150 149 E HA -0.188 4.162 4.350 0.000 0.000 0.193 149 E C 2.009 178.631 176.600 0.036 0.000 0.985 149 E CA 1.037 57.494 56.400 0.095 0.000 0.814 149 E CB -0.186 29.561 29.700 0.079 0.000 0.752 149 E HN 0.541 nan 8.360 nan 0.000 0.466 150 E N 0.145 120.346 120.200 0.002 0.000 2.072 150 E HA -0.126 4.224 4.350 0.000 0.000 0.191 150 E C 2.212 178.783 176.600 -0.049 0.000 0.985 150 E CA 0.824 57.202 56.400 -0.037 0.000 0.801 150 E CB -0.162 29.504 29.700 -0.057 0.000 0.750 150 E HN 0.285 nan 8.360 nan 0.000 0.452 151 G N 1.222 110.007 108.800 -0.024 0.000 2.440 151 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 151 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 151 G C 1.661 176.581 174.900 0.033 0.000 1.154 151 G CA 0.893 45.994 45.100 0.002 0.000 0.767 151 G HN 0.343 nan 8.290 nan 0.000 0.552 152 A N 0.289 123.143 122.820 0.056 0.000 1.968 152 A HA 0.230 4.550 4.320 0.000 0.000 0.217 152 A C 2.268 179.850 177.584 -0.003 0.000 1.169 152 A CA 0.784 52.854 52.037 0.054 0.000 0.638 152 A CB -0.253 18.784 19.000 0.062 0.000 0.812 152 A HN 0.350 nan 8.150 nan 0.000 0.446 153 L N -0.364 120.838 121.223 -0.036 0.000 2.552 153 L HA 0.017 4.357 4.340 0.000 0.000 0.227 153 L C 1.917 178.691 176.870 -0.159 0.000 1.146 153 L CA 0.150 54.948 54.840 -0.069 0.000 0.858 153 L CB -0.312 41.714 42.059 -0.055 0.000 0.969 153 L HN 0.376 nan 8.230 nan 0.000 0.451 154 I N -0.468 119.954 120.570 -0.246 0.000 2.361 154 I HA -0.236 3.935 4.170 0.000 0.000 0.251 154 I C 2.686 178.378 176.117 -0.707 0.000 1.133 154 I CA 0.920 61.897 61.300 -0.538 0.000 1.413 154 I CB -0.185 37.349 38.000 -0.777 0.000 1.073 154 I HN 0.327 nan 8.210 nan 0.000 0.424 155 E N 1.749 121.727 120.200 -0.371 0.000 2.017 155 E HA -0.195 4.155 4.350 0.000 0.000 0.193 155 E C -0.502 176.043 176.600 -0.091 0.000 0.997 155 E CA 1.884 58.194 56.400 -0.150 0.000 0.804 155 E CB -1.209 28.624 29.700 0.221 0.000 0.757 155 E HN 0.289 nan 8.360 nan 0.000 0.448 156 P HA -0.134 nan 4.420 nan 0.000 0.217 156 P C 1.951 179.236 177.300 -0.025 0.000 1.151 156 P CA 0.861 63.984 63.100 0.037 0.000 0.828 156 P CB -0.158 31.564 31.700 0.037 0.000 0.788 157 L N 0.423 121.573 121.223 -0.122 0.000 2.083 157 L HA -0.083 4.257 4.340 0.000 0.000 0.209 157 L C 2.322 179.099 176.870 -0.155 0.000 1.083 157 L CA 1.904 56.662 54.840 -0.136 0.000 0.752 157 L CB -1.351 40.594 42.059 -0.190 0.000 0.899 157 L HN -0.152 nan 8.230 nan 0.000 0.433 158 S N -1.374 114.147 115.700 -0.299 0.000 2.419 158 S HA -0.117 4.353 4.470 0.000 0.000 0.233 158 S C 1.929 176.560 174.600 0.051 0.000 1.016 158 S CA 1.151 59.174 58.200 -0.295 0.000 0.974 158 S CB -0.303 62.419 63.200 -0.797 0.000 0.786 158 S HN 0.350 nan 8.310 nan 0.000 0.492 159 V N 1.458 121.465 119.914 0.155 0.000 2.427 159 V HA -0.110 4.010 4.120 0.000 0.000 0.248 159 V C 2.530 178.736 176.094 0.186 0.000 1.051 159 V CA 1.879 64.352 62.300 0.289 0.000 1.048 159 V CB -1.259 30.708 31.823 0.240 0.000 0.666 159 V HN 0.580 nan 8.190 nan 0.000 0.456 160 G N -0.305 108.553 108.800 0.097 0.000 2.394 160 G HA2 -0.141 3.820 3.960 0.000 0.000 0.215 160 G HA3 -0.141 3.820 3.960 0.000 0.000 0.215 160 G C 1.567 176.507 174.900 0.066 0.000 1.165 160 G CA 0.673 45.812 45.100 0.066 0.000 0.784 160 G HN 0.463 nan 8.290 nan 0.000 0.535 161 I N 0.069 120.671 120.570 0.055 0.000 2.179 161 I HA -0.205 3.965 4.170 0.000 0.000 0.242 161 I C 2.533 178.725 176.117 0.124 0.000 1.088 161 I CA 1.547 62.880 61.300 0.056 0.000 1.357 161 I CB -0.345 37.664 38.000 0.014 0.000 1.051 161 I HN 0.185 nan 8.210 nan 0.000 0.409 162 H N 1.069 120.188 119.070 0.082 0.000 2.353 162 H HA -0.115 4.441 4.556 0.000 0.000 0.300 162 H C 2.130 177.505 175.328 0.078 0.000 1.090 162 H CA 1.681 57.793 56.048 0.106 0.000 1.327 162 H CB -0.028 29.839 29.762 0.175 0.000 1.383 162 H HN 0.309 nan 8.280 nan 0.000 0.508 163 A N -0.488 122.377 122.820 0.075 0.000 1.873 163 A HA -0.164 4.156 4.320 0.000 0.000 0.215 163 A C 2.744 180.316 177.584 -0.019 0.000 1.186 163 A CA 1.450 53.487 52.037 -0.000 0.000 0.616 163 A CB -1.157 17.875 19.000 0.053 0.000 0.823 163 A HN 0.624 nan 8.150 nan 0.000 0.442 164 C N -1.135 118.172 119.300 0.011 0.000 2.435 164 C HA -0.017 4.443 4.460 0.000 0.000 0.279 164 C C 2.860 177.851 174.990 0.003 0.000 1.321 164 C CA 0.884 59.911 59.018 0.015 0.000 1.752 164 C CB -1.339 26.415 27.740 0.024 0.000 1.959 164 C HN 0.580 nan 8.230 nan 0.000 0.500 165 R N 0.497 120.988 120.500 -0.014 0.000 2.062 165 R HA -0.051 4.289 4.340 0.000 0.000 0.231 165 R C 2.516 178.786 176.300 -0.051 0.000 1.136 165 R CA 1.103 57.191 56.100 -0.020 0.000 0.948 165 R CB -0.264 30.034 30.300 -0.002 0.000 0.845 165 R HN 0.527 nan 8.270 nan 0.000 0.430 166 R N -0.332 120.089 120.500 -0.132 0.000 2.152 166 R HA -0.074 4.266 4.340 0.000 0.000 0.232 166 R C 2.158 178.428 176.300 -0.049 0.000 1.117 166 R CA 1.356 57.381 56.100 -0.124 0.000 0.981 166 R CB -0.350 29.820 30.300 -0.216 0.000 0.870 166 R HN 0.337 nan 8.270 nan 0.000 0.451 167 G N -0.380 108.402 108.800 -0.029 0.000 2.572 167 G HA2 0.045 4.005 3.960 0.000 0.000 0.216 167 G HA3 0.045 4.005 3.960 0.000 0.000 0.216 167 G C 0.912 175.838 174.900 0.042 0.000 1.133 167 G CA 0.524 45.628 45.100 0.006 0.000 0.791 167 G HN 0.467 nan 8.290 nan 0.000 0.538 168 G N -0.753 108.073 108.800 0.043 0.000 2.160 168 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 168 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 168 G C 0.276 175.252 174.900 0.127 0.000 1.022 168 G CA 0.040 45.184 45.100 0.073 0.000 0.741 168 G HN 0.708 nan 8.290 nan 0.000 0.508 169 V N 0.478 120.460 119.914 0.113 0.000 2.557 169 V HA 0.527 4.647 4.120 0.000 0.000 0.301 169 V C 0.968 177.025 176.094 -0.062 0.000 1.026 169 V CA 1.502 63.891 62.300 0.148 0.000 1.137 169 V CB 1.148 33.029 31.823 0.096 0.000 0.917 169 V HN 0.682 nan 8.190 nan 0.000 0.484 170 T N 4.113 118.449 114.554 -0.364 0.000 2.671 170 T HA 0.425 4.775 4.350 0.000 0.000 0.300 170 T C -0.922 173.546 174.700 -0.386 0.000 1.238 170 T CA -0.840 61.038 62.100 -0.370 0.000 1.020 170 T CB 1.028 69.693 68.868 -0.338 0.000 1.503 170 T HN 0.511 nan 8.240 nan 0.000 0.497 171 L N 2.514 123.604 121.223 -0.222 0.000 2.706 171 L HA 0.322 4.662 4.340 0.000 0.000 0.282 171 L C 1.543 178.353 176.870 -0.101 0.000 1.219 171 L CA 2.549 57.313 54.840 -0.126 0.000 0.935 171 L CB -0.409 41.601 42.059 -0.082 0.000 1.204 171 L HN 1.113 nan 8.230 nan 0.000 0.491 172 G N 2.178 110.963 108.800 -0.025 0.000 2.205 172 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 172 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 172 G C 0.567 175.542 174.900 0.125 0.000 0.980 172 G CA 0.437 45.559 45.100 0.037 0.000 0.632 172 G HN 0.858 nan 8.290 nan 0.000 0.533 173 H N 0.981 120.053 119.070 0.003 0.000 2.852 173 H HA 0.313 4.869 4.556 0.000 0.000 0.362 173 H C 0.134 175.464 175.328 0.005 0.000 1.122 173 H CA 0.074 56.124 56.048 0.004 0.000 1.419 173 H CB 0.497 30.262 29.762 0.004 0.000 1.401 173 H HN -0.036 nan 8.280 nan 0.000 0.609 174 K N 2.911 123.358 120.400 0.079 0.000 2.293 174 K HA 0.297 4.617 4.320 0.000 0.000 0.267 174 K C -1.025 175.578 176.600 0.005 0.000 1.010 174 K CA -0.564 55.742 56.287 0.030 0.000 0.875 174 K CB 1.831 34.334 32.500 0.004 0.000 1.106 174 K HN 0.217 nan 8.250 nan 0.000 0.450 175 V N 3.895 123.824 119.914 0.025 0.000 2.495 175 V HA 0.366 4.486 4.120 0.000 0.000 0.298 175 V C -0.570 175.530 176.094 0.011 0.000 1.031 175 V CA -1.146 61.164 62.300 0.017 0.000 0.871 175 V CB 1.884 33.732 31.823 0.043 0.000 0.988 175 V HN 0.557 nan 8.190 nan 0.000 0.432 176 L N 6.327 127.553 121.223 0.005 0.000 2.296 176 L HA 0.721 5.062 4.340 0.000 0.000 0.286 176 L C -0.596 176.279 176.870 0.009 0.000 1.023 176 L CA 0.096 54.939 54.840 0.006 0.000 0.812 176 L CB 1.672 43.733 42.059 0.004 0.000 1.223 176 L HN 0.429 nan 8.230 nan 0.000 0.421 177 V N 4.898 124.819 119.914 0.010 0.000 2.350 177 V HA 0.302 4.422 4.120 0.000 0.000 0.285 177 V C -0.431 175.669 176.094 0.010 0.000 1.014 177 V CA -0.542 61.766 62.300 0.012 0.000 0.831 177 V CB 1.184 33.015 31.823 0.014 0.000 1.000 177 V HN 0.896 nan 8.190 nan 0.000 0.433 178 C N 4.510 123.816 119.300 0.009 0.000 2.281 178 C HA 0.807 5.267 4.460 0.000 0.000 0.336 178 C C 0.914 175.910 174.990 0.011 0.000 1.217 178 C CA -0.214 58.809 59.018 0.008 0.000 1.730 178 C CB -0.818 26.924 27.740 0.004 0.000 2.338 178 C HN 1.312 nan 8.230 nan 0.000 0.521 179 G N 2.516 111.322 108.800 0.010 0.000 3.226 179 G HA2 0.379 4.339 3.960 0.000 0.000 0.685 179 G HA3 0.379 4.339 3.960 0.000 0.000 0.685 179 G C -0.182 174.725 174.900 0.012 0.000 1.207 179 G CA -0.172 44.936 45.100 0.012 0.000 0.877 179 G HN 1.316 nan 8.290 nan 0.000 0.585 180 A N 1.433 124.258 122.820 0.008 0.000 2.574 180 A HA 0.765 5.085 4.320 0.000 0.000 0.283 180 A C 1.469 179.055 177.584 0.003 0.000 1.270 180 A CA 1.215 53.255 52.037 0.005 0.000 0.945 180 A CB -0.113 18.887 19.000 0.001 0.000 1.127 180 A HN 2.144 nan 8.150 nan 0.000 0.522 181 G N 0.261 109.066 108.800 0.008 0.000 2.588 181 G HA2 0.387 4.347 3.960 0.000 0.000 0.278 181 G HA3 0.387 4.347 3.960 0.000 0.000 0.278 181 G C -0.780 174.129 174.900 0.015 0.000 1.307 181 G CA -0.638 44.465 45.100 0.005 0.000 1.016 181 G HN 0.096 nan 8.290 nan 0.000 0.503 182 P HA -0.118 nan 4.420 nan 0.000 0.217 182 P C 1.865 179.191 177.300 0.043 0.000 1.148 182 P CA 0.891 64.011 63.100 0.034 0.000 0.828 182 P CB 0.133 31.865 31.700 0.053 0.000 0.783 183 I N 0.183 120.787 120.570 0.056 0.000 2.202 183 I HA -0.111 4.059 4.170 0.000 0.000 0.242 183 I C 2.711 178.853 176.117 0.043 0.000 1.091 183 I CA 1.903 63.239 61.300 0.059 0.000 1.368 183 I CB -2.269 35.772 38.000 0.067 0.000 1.058 183 I HN 0.022 nan 8.210 nan 0.000 0.410 184 G N 0.723 109.543 108.800 0.034 0.000 2.422 184 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 184 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 184 G C 1.641 176.552 174.900 0.019 0.000 1.146 184 G CA 0.451 45.566 45.100 0.025 0.000 0.769 184 G HN 0.128 nan 8.290 nan 0.000 0.547 185 M N 1.023 120.633 119.600 0.016 0.000 2.067 185 M HA -0.063 4.417 4.480 0.000 0.000 0.260 185 M C 3.025 179.329 176.300 0.008 0.000 1.069 185 M CA 1.453 56.759 55.300 0.010 0.000 1.117 185 M CB -1.443 31.161 32.600 0.007 0.000 1.334 185 M HN 0.263 nan 8.290 nan 0.000 0.407 186 V N -2.366 117.554 119.914 0.010 0.000 2.392 186 V HA -0.210 3.910 4.120 0.000 0.000 0.249 186 V C 2.185 178.282 176.094 0.006 0.000 1.059 186 V CA 2.298 64.599 62.300 0.002 0.000 1.051 186 V CB -2.014 29.810 31.823 0.002 0.000 0.658 186 V HN 0.364 nan 8.190 nan 0.000 0.455 187 T N 1.527 116.092 114.554 0.018 0.000 2.720 187 T HA -0.153 4.197 4.350 0.000 0.000 0.268 187 T C 1.858 176.567 174.700 0.015 0.000 1.037 187 T CA 2.196 64.309 62.100 0.022 0.000 1.144 187 T CB -0.464 68.421 68.868 0.029 0.000 0.864 187 T HN 0.531 nan 8.240 nan 0.000 0.444 188 L N 1.051 122.282 121.223 0.012 0.000 2.017 188 L HA 0.016 4.357 4.340 0.000 0.000 0.208 188 L C 2.146 179.019 176.870 0.004 0.000 1.073 188 L CA 1.655 56.501 54.840 0.009 0.000 0.745 188 L CB -0.854 41.209 42.059 0.007 0.000 0.894 188 L HN 0.239 nan 8.230 nan 0.000 0.432 189 L N -1.327 119.895 121.223 -0.002 0.000 2.042 189 L HA -0.212 4.128 4.340 0.000 0.000 0.210 189 L C 2.459 179.323 176.870 -0.011 0.000 1.076 189 L CA 1.229 56.064 54.840 -0.010 0.000 0.749 189 L CB -0.652 41.396 42.059 -0.017 0.000 0.893 189 L HN 0.183 nan 8.230 nan 0.000 0.432 190 V N -0.091 119.817 119.914 -0.009 0.000 2.307 190 V HA -0.261 3.859 4.120 0.000 0.000 0.245 190 V C 2.760 178.853 176.094 -0.001 0.000 1.045 190 V CA 1.722 64.016 62.300 -0.010 0.000 1.024 190 V CB -0.876 30.944 31.823 -0.004 0.000 0.651 190 V HN 0.472 nan 8.190 nan 0.000 0.449 191 A N -0.189 122.636 122.820 0.009 0.000 1.917 191 A HA -0.244 4.076 4.320 0.000 0.000 0.219 191 A C 2.302 179.892 177.584 0.011 0.000 1.182 191 A CA 1.903 53.950 52.037 0.017 0.000 0.633 191 A CB -0.444 18.572 19.000 0.027 0.000 0.819 191 A HN 0.457 nan 8.150 nan 0.000 0.448 192 K N -0.393 120.010 120.400 0.006 0.000 2.057 192 K HA -0.064 4.256 4.320 0.000 0.000 0.207 192 K C 2.245 178.842 176.600 -0.006 0.000 1.049 192 K CA 1.264 57.551 56.287 0.002 0.000 0.931 192 K CB -0.602 31.897 32.500 -0.001 0.000 0.714 192 K HN 0.462 nan 8.250 nan 0.000 0.440 193 A N 1.015 123.829 122.820 -0.010 0.000 2.067 193 A HA -0.075 4.245 4.320 0.000 0.000 0.219 193 A C 2.003 179.577 177.584 -0.017 0.000 1.158 193 A CA 1.183 53.210 52.037 -0.016 0.000 0.661 193 A CB -0.378 18.609 19.000 -0.022 0.000 0.801 193 A HN 0.216 nan 8.150 nan 0.000 0.452 194 M N -1.573 118.018 119.600 -0.015 0.000 2.561 194 M HA 0.167 4.647 4.480 0.000 0.000 0.238 194 M C 1.269 177.549 176.300 -0.033 0.000 1.131 194 M CA 0.859 56.145 55.300 -0.023 0.000 1.046 194 M CB 0.376 32.965 32.600 -0.020 0.000 1.532 194 M HN 0.611 nan 8.290 nan 0.000 0.497 195 G N 0.468 109.255 108.800 -0.023 0.000 2.154 195 G HA2 -0.131 3.830 3.960 0.000 0.000 0.186 195 G HA3 -0.131 3.830 3.960 0.000 0.000 0.186 195 G C 0.121 175.013 174.900 -0.014 0.000 1.000 195 G CA -0.175 44.910 45.100 -0.025 0.000 0.664 195 G HN 0.635 nan 8.290 nan 0.000 0.513 196 A N 0.293 123.116 122.820 0.005 0.000 2.520 196 A HA 0.739 5.059 4.320 0.000 0.000 0.245 196 A C 1.696 179.299 177.584 0.032 0.000 1.072 196 A CA 1.142 53.203 52.037 0.040 0.000 0.761 196 A CB 0.497 19.529 19.000 0.054 0.000 1.004 196 A HN 1.767 nan 8.150 nan 0.000 0.499 197 A N 2.213 125.059 122.820 0.043 0.000 1.872 197 A HA 0.080 4.400 4.320 0.000 0.000 0.214 197 A C 1.024 178.624 177.584 0.026 0.000 1.187 197 A CA 1.131 53.186 52.037 0.030 0.000 0.614 197 A CB -0.067 18.954 19.000 0.035 0.000 0.826 197 A HN 0.787 nan 8.150 nan 0.000 0.442 198 Q N -0.796 119.024 119.800 0.032 0.000 2.331 198 Q HA 0.567 4.907 4.340 0.000 0.000 0.272 198 Q C -1.845 174.170 176.000 0.026 0.000 1.062 198 Q CA -0.354 55.463 55.803 0.024 0.000 0.806 198 Q CB 2.369 31.119 28.738 0.020 0.000 1.312 198 Q HN 0.074 nan 8.270 nan 0.000 0.431 199 V N 1.905 121.831 119.914 0.019 0.000 2.483 199 V HA 0.397 4.518 4.120 0.000 0.000 0.297 199 V C -0.558 175.544 176.094 0.013 0.000 1.027 199 V CA -0.800 61.511 62.300 0.018 0.000 0.855 199 V CB 2.051 33.885 31.823 0.017 0.000 0.995 199 V HN 0.554 nan 8.190 nan 0.000 0.424 200 V N 7.028 126.949 119.914 0.012 0.000 2.435 200 V HA 0.733 4.853 4.120 0.000 0.000 0.290 200 V C -0.612 175.487 176.094 0.009 0.000 1.030 200 V CA -0.079 62.226 62.300 0.009 0.000 0.881 200 V CB 1.971 33.799 31.823 0.008 0.000 0.983 200 V HN 0.622 nan 8.190 nan 0.000 0.445 201 V N 5.940 125.858 119.914 0.008 0.000 2.540 201 V HA 0.630 4.750 4.120 0.000 0.000 0.302 201 V C 0.179 176.277 176.094 0.006 0.000 1.035 201 V CA -0.149 62.155 62.300 0.007 0.000 0.873 201 V CB 2.187 34.014 31.823 0.007 0.000 0.992 201 V HN 1.061 nan 8.190 nan 0.000 0.428 202 T N 0.544 115.102 114.554 0.007 0.000 2.918 202 T HA 0.786 5.136 4.350 0.000 0.000 0.286 202 T C -0.988 173.715 174.700 0.005 0.000 1.026 202 T CA -0.570 61.534 62.100 0.006 0.000 1.031 202 T CB 2.390 71.262 68.868 0.007 0.000 1.046 202 T HN 0.775 nan 8.240 nan 0.000 0.479 203 D N 0.730 121.133 120.400 0.004 0.000 2.694 203 D HA 0.157 4.797 4.640 0.000 0.000 0.260 203 D C 0.437 176.738 176.300 0.002 0.000 1.250 203 D CA -0.578 53.423 54.000 0.003 0.000 0.763 203 D CB 1.849 42.650 40.800 0.002 0.000 1.311 203 D HN 0.541 nan 8.370 nan 0.000 0.420 204 L N 0.489 121.713 121.223 0.001 0.000 2.341 204 L HA 0.072 4.412 4.340 0.000 0.000 0.214 204 L C 1.334 178.203 176.870 -0.001 0.000 1.115 204 L CA 0.643 55.483 54.840 0.001 0.000 0.820 204 L CB 0.026 42.086 42.059 0.001 0.000 0.944 204 L HN 0.125 nan 8.230 nan 0.000 0.452 205 S N -0.287 115.412 115.700 -0.002 0.000 2.429 205 S HA 0.490 4.960 4.470 0.000 0.000 0.302 205 S C 0.957 175.555 174.600 -0.004 0.000 1.115 205 S CA -0.212 57.986 58.200 -0.004 0.000 1.095 205 S CB 1.853 65.048 63.200 -0.008 0.000 0.987 205 S HN 0.213 nan 8.310 nan 0.000 0.474 206 A N 4.517 127.335 122.820 -0.003 0.000 1.969 206 A HA 0.018 4.338 4.320 0.000 0.000 0.218 206 A C 2.091 179.673 177.584 -0.003 0.000 1.169 206 A CA 2.014 54.050 52.037 -0.002 0.000 0.635 206 A CB -1.239 17.760 19.000 -0.002 0.000 0.810 206 A HN 0.808 nan 8.150 nan 0.000 0.445 207 T N -0.212 114.339 114.554 -0.005 0.000 2.777 207 T HA -0.119 4.231 4.350 0.000 0.000 0.266 207 T C 2.056 176.752 174.700 -0.007 0.000 1.040 207 T CA 1.398 63.495 62.100 -0.006 0.000 1.141 207 T CB -0.216 68.648 68.868 -0.007 0.000 0.868 207 T HN 0.500 nan 8.240 nan 0.000 0.444 208 R N 0.628 121.123 120.500 -0.009 0.000 2.092 208 R HA 0.089 4.429 4.340 0.000 0.000 0.231 208 R C 2.466 178.763 176.300 -0.005 0.000 1.119 208 R CA 0.868 56.962 56.100 -0.010 0.000 0.970 208 R CB -0.605 29.688 30.300 -0.012 0.000 0.864 208 R HN 0.381 nan 8.270 nan 0.000 0.440 209 L N 0.170 121.391 121.223 -0.003 0.000 2.093 209 L HA -0.147 4.194 4.340 0.000 0.000 0.208 209 L C 2.683 179.552 176.870 -0.002 0.000 1.085 209 L CA 1.074 55.913 54.840 -0.001 0.000 0.755 209 L CB -0.453 41.606 42.059 -0.000 0.000 0.904 209 L HN 0.192 nan 8.230 nan 0.000 0.435 210 S N -0.301 115.398 115.700 -0.002 0.000 2.382 210 S HA -0.194 4.276 4.470 0.000 0.000 0.228 210 S C 2.166 176.765 174.600 -0.003 0.000 1.027 210 S CA 1.271 59.470 58.200 -0.002 0.000 0.991 210 S CB -0.059 63.139 63.200 -0.002 0.000 0.823 210 S HN 0.178 nan 8.310 nan 0.000 0.469 211 K N 1.480 121.878 120.400 -0.003 0.000 2.057 211 K HA 0.137 4.457 4.320 0.000 0.000 0.206 211 K C 2.184 178.782 176.600 -0.003 0.000 1.050 211 K CA 1.371 57.656 56.287 -0.004 0.000 0.935 211 K CB -1.056 31.441 32.500 -0.005 0.000 0.715 211 K HN 0.383 nan 8.250 nan 0.000 0.439 212 A N 1.636 124.454 122.820 -0.002 0.000 1.933 212 A HA -0.153 4.167 4.320 0.000 0.000 0.218 212 A C 2.112 179.695 177.584 -0.001 0.000 1.175 212 A CA 1.448 53.485 52.037 -0.001 0.000 0.628 212 A CB -0.320 18.680 19.000 0.001 0.000 0.814 212 A HN 0.163 nan 8.150 nan 0.000 0.444 213 K N -0.049 120.351 120.400 -0.001 0.000 2.032 213 K HA -0.159 4.162 4.320 0.000 0.000 0.209 213 K C 1.819 178.418 176.600 -0.002 0.000 1.048 213 K CA 1.762 58.048 56.287 -0.001 0.000 0.927 213 K CB -0.419 32.081 32.500 -0.001 0.000 0.712 213 K HN 0.699 nan 8.250 nan 0.000 0.441 214 E N 0.452 120.651 120.200 -0.003 0.000 2.209 214 E HA -0.158 4.192 4.350 0.000 0.000 0.196 214 E C 1.760 178.357 176.600 -0.005 0.000 0.993 214 E CA 1.158 57.555 56.400 -0.004 0.000 0.819 214 E CB -0.113 29.584 29.700 -0.005 0.000 0.745 214 E HN 0.479 nan 8.360 nan 0.000 0.477 215 I N -4.810 115.757 120.570 -0.005 0.000 3.956 215 I HA 0.396 4.566 4.170 0.000 0.000 0.333 215 I C 1.162 177.276 176.117 -0.005 0.000 1.302 215 I CA 0.450 61.746 61.300 -0.006 0.000 1.122 215 I CB 0.851 38.847 38.000 -0.006 0.000 1.013 215 I HN 0.081 nan 8.210 nan 0.000 0.405 216 G N 1.233 110.031 108.800 -0.003 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 0.499 175.400 174.900 0.001 0.000 0.999 216 G CA -0.242 44.857 45.100 -0.002 0.000 0.721 216 G HN 0.701 nan 8.290 nan 0.000 0.486 217 A N 1.000 123.821 122.820 0.002 0.000 2.545 217 A HA 0.439 4.759 4.320 0.000 0.000 0.253 217 A C 1.239 178.825 177.584 0.004 0.000 1.074 217 A CA 1.110 53.150 52.037 0.004 0.000 0.760 217 A CB 0.159 19.161 19.000 0.003 0.000 1.005 217 A HN 0.261 nan 8.150 nan 0.000 0.506 218 D N 1.416 121.819 120.400 0.006 0.000 2.194 218 D HA 0.070 4.710 4.640 0.000 0.000 0.204 218 D C 0.219 176.522 176.300 0.005 0.000 0.964 218 D CA 1.351 55.355 54.000 0.006 0.000 0.846 218 D CB 0.084 40.889 40.800 0.008 0.000 0.962 218 D HN 0.530 nan 8.370 nan 0.000 0.490 219 L N 0.034 121.261 121.223 0.006 0.000 2.466 219 L HA 0.371 4.712 4.340 0.000 0.000 0.258 219 L C -0.776 176.097 176.870 0.005 0.000 0.973 219 L CA -0.998 53.845 54.840 0.005 0.000 0.826 219 L CB 2.904 44.966 42.059 0.006 0.000 1.372 219 L HN -0.265 nan 8.230 nan 0.000 0.409 220 V N 0.339 120.255 119.914 0.004 0.000 2.876 220 V HA 0.798 4.918 4.120 0.000 0.000 0.312 220 V C -1.341 174.755 176.094 0.004 0.000 1.085 220 V CA -0.845 61.457 62.300 0.004 0.000 0.945 220 V CB 2.283 34.107 31.823 0.002 0.000 1.017 220 V HN 0.579 nan 8.190 nan 0.000 0.428 221 L N 2.692 123.917 121.223 0.004 0.000 2.441 221 L HA 0.530 4.870 4.340 0.000 0.000 0.270 221 L C -0.337 176.535 176.870 0.003 0.000 0.973 221 L CA -0.164 54.678 54.840 0.004 0.000 0.842 221 L CB 1.829 43.891 42.059 0.005 0.000 1.239 221 L HN 1.013 nan 8.230 nan 0.000 0.406 222 Q N 4.532 124.334 119.800 0.003 0.000 2.288 222 Q HA 0.436 4.776 4.340 0.000 0.000 0.258 222 Q C -1.010 174.991 176.000 0.003 0.000 0.957 222 Q CA -0.405 55.400 55.803 0.002 0.000 0.919 222 Q CB 0.806 29.545 28.738 0.001 0.000 1.185 222 Q HN 0.564 nan 8.270 nan 0.000 0.408 223 I N 3.179 123.751 120.570 0.003 0.000 2.437 223 I HA 0.206 4.376 4.170 0.000 0.000 0.298 223 I C 0.706 176.825 176.117 0.003 0.000 0.984 223 I CA 0.010 61.312 61.300 0.004 0.000 1.214 223 I CB 1.203 39.206 38.000 0.005 0.000 1.365 223 I HN 0.900 nan 8.210 nan 0.000 0.469 224 S N 5.858 121.560 115.700 0.003 0.000 3.609 224 S HA 0.359 4.829 4.470 0.000 0.000 0.182 224 S C 0.728 175.330 174.600 0.003 0.000 0.942 224 S CA -0.429 57.773 58.200 0.003 0.000 1.310 224 S CB 0.637 63.838 63.200 0.002 0.000 1.020 224 S HN 0.525 nan 8.310 nan 0.000 0.841 225 K N 1.384 121.786 120.400 0.003 0.000 2.437 225 K HA 0.339 4.659 4.320 0.000 0.000 0.205 225 K C -0.685 175.918 176.600 0.004 0.000 1.026 225 K CA -0.040 56.249 56.287 0.003 0.000 1.153 225 K CB 0.232 32.733 32.500 0.002 0.000 0.863 225 K HN 0.410 nan 8.250 nan 0.000 0.502 226 E N 1.461 121.664 120.200 0.005 0.000 2.422 226 E HA -0.036 4.314 4.350 0.000 0.000 0.260 226 E C 0.205 176.812 176.600 0.011 0.000 1.108 226 E CA 0.012 56.415 56.400 0.006 0.000 0.943 226 E CB 0.549 30.253 29.700 0.006 0.000 0.961 226 E HN 0.146 nan 8.360 nan 0.000 0.443 227 S N 1.505 117.212 115.700 0.012 0.000 2.652 227 S HA 0.252 4.722 4.470 0.000 0.000 0.270 227 S C -1.884 172.741 174.600 0.042 0.000 1.243 227 S CA -1.246 56.967 58.200 0.023 0.000 0.999 227 S CB 1.246 64.454 63.200 0.014 0.000 0.973 227 S HN 0.197 nan 8.310 nan 0.000 0.544 228 P HA -0.119 nan 4.420 nan 0.000 0.216 228 P C 1.302 178.707 177.300 0.175 0.000 1.153 228 P CA 1.342 64.524 63.100 0.137 0.000 0.858 228 P CB -0.035 31.777 31.700 0.186 0.000 0.789 229 Q N -0.308 119.547 119.800 0.092 0.000 2.084 229 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 229 Q C 2.080 178.055 176.000 -0.042 0.000 0.978 229 Q CA 1.531 57.277 55.803 -0.095 0.000 0.844 229 Q CB -0.793 27.800 28.738 -0.242 0.000 0.898 229 Q HN 0.410 nan 8.270 nan 0.000 0.426 230 E N -0.200 119.990 120.200 -0.016 0.000 2.106 230 E HA -0.148 4.202 4.350 0.000 0.000 0.192 230 E C 1.739 178.342 176.600 0.005 0.000 0.984 230 E CA 0.668 57.062 56.400 -0.011 0.000 0.806 230 E CB -0.008 29.688 29.700 -0.007 0.000 0.750 230 E HN 0.266 nan 8.360 nan 0.000 0.458 231 I N 1.237 121.820 120.570 0.022 0.000 2.142 231 I HA -0.238 3.932 4.170 0.000 0.000 0.240 231 I C 2.546 178.680 176.117 0.028 0.000 1.078 231 I CA 1.257 62.572 61.300 0.025 0.000 1.343 231 I CB -1.542 36.477 38.000 0.032 0.000 1.046 231 I HN 0.030 nan 8.210 nan 0.000 0.405 232 A N 0.899 123.747 122.820 0.046 0.000 1.917 232 A HA -0.228 4.092 4.320 0.000 0.000 0.219 232 A C 2.484 180.082 177.584 0.022 0.000 1.182 232 A CA 1.581 53.648 52.037 0.050 0.000 0.633 232 A CB -0.608 18.448 19.000 0.093 0.000 0.819 232 A HN 0.359 nan 8.150 nan 0.000 0.448 233 R N -0.470 120.032 120.500 0.004 0.000 2.075 233 R HA -0.096 4.244 4.340 0.000 0.000 0.232 233 R C 2.245 178.545 176.300 0.001 0.000 1.126 233 R CA 1.590 57.687 56.100 -0.005 0.000 0.963 233 R CB -0.301 29.988 30.300 -0.019 0.000 0.858 233 R HN 0.528 nan 8.270 nan 0.000 0.435 234 K N 0.263 120.665 120.400 0.003 0.000 2.026 234 K HA -0.090 4.230 4.320 0.000 0.000 0.208 234 K C 2.140 178.743 176.600 0.006 0.000 1.048 234 K CA 1.310 57.599 56.287 0.003 0.000 0.929 234 K CB -0.172 32.331 32.500 0.004 0.000 0.713 234 K HN -0.031 nan 8.250 nan 0.000 0.439 235 V N 1.711 121.631 119.914 0.010 0.000 2.287 235 V HA -0.286 3.835 4.120 0.000 0.000 0.248 235 V C 2.302 178.402 176.094 0.009 0.000 1.053 235 V CA 1.975 64.282 62.300 0.011 0.000 1.027 235 V CB -0.426 31.406 31.823 0.015 0.000 0.646 235 V HN 0.409 nan 8.190 nan 0.000 0.447 236 E N 0.046 120.252 120.200 0.011 0.000 2.110 236 E HA -0.179 4.171 4.350 0.000 0.000 0.193 236 E C 2.287 178.891 176.600 0.006 0.000 0.988 236 E CA 1.224 57.630 56.400 0.009 0.000 0.804 236 E CB -0.429 29.278 29.700 0.011 0.000 0.745 236 E HN 0.609 nan 8.360 nan 0.000 0.458 237 G N 0.496 109.299 108.800 0.004 0.000 2.442 237 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 237 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 237 G C 1.433 176.335 174.900 0.003 0.000 1.141 237 G CA 0.780 45.882 45.100 0.002 0.000 0.763 237 G HN 0.289 nan 8.290 nan 0.000 0.554 238 Q N -0.533 119.270 119.800 0.004 0.000 2.123 238 Q HA 0.151 4.491 4.340 0.000 0.000 0.199 238 Q C 2.592 178.595 176.000 0.005 0.000 0.966 238 Q CA 0.648 56.454 55.803 0.004 0.000 0.845 238 Q CB -0.112 28.629 28.738 0.005 0.000 0.907 238 Q HN 0.440 nan 8.270 nan 0.000 0.439 239 L N -1.226 120.001 121.223 0.006 0.000 2.341 239 L HA 0.100 4.440 4.340 0.000 0.000 0.214 239 L C 1.331 178.205 176.870 0.006 0.000 1.115 239 L CA 0.602 55.446 54.840 0.006 0.000 0.820 239 L CB -0.073 41.989 42.059 0.006 0.000 0.944 239 L HN 0.449 nan 8.230 nan 0.000 0.452 240 G N 0.104 108.907 108.800 0.005 0.000 2.143 240 G HA2 -0.292 3.669 3.960 0.000 0.000 0.249 240 G HA3 -0.292 3.669 3.960 0.000 0.000 0.249 240 G C 0.163 175.066 174.900 0.005 0.000 0.981 240 G CA 0.092 45.194 45.100 0.005 0.000 0.665 240 G HN 0.536 nan 8.290 nan 0.000 0.528 241 C N -3.094 116.209 119.300 0.005 0.000 3.211 241 C HA 0.745 5.206 4.460 0.000 0.000 0.350 241 C C -0.260 174.732 174.990 0.004 0.000 1.413 241 C CA -1.584 57.437 59.018 0.004 0.000 1.203 241 C CB 1.086 28.828 27.740 0.003 0.000 1.506 241 C HN 0.442 nan 8.230 nan 0.000 0.448 242 K N 1.967 122.368 120.400 0.002 0.000 2.172 242 K HA 0.590 4.910 4.320 0.000 0.000 0.276 242 K C -2.493 174.097 176.600 -0.016 0.000 1.013 242 K CA -1.143 55.146 56.287 0.003 0.000 0.913 242 K CB 1.359 33.866 32.500 0.012 0.000 1.055 242 K HN 0.585 nan 8.250 nan 0.000 0.461 243 P HA 0.079 nan 4.420 nan 0.000 0.276 243 P C -0.625 176.622 177.300 -0.088 0.000 1.230 243 P CA -0.025 63.047 63.100 -0.046 0.000 0.776 243 P CB 1.053 32.737 31.700 -0.026 0.000 0.888 244 E N 0.924 121.014 120.200 -0.182 0.000 2.268 244 E HA 0.011 4.361 4.350 0.000 0.000 0.195 244 E C 0.227 176.696 176.600 -0.218 0.000 0.995 244 E CA 0.950 57.186 56.400 -0.273 0.000 0.836 244 E CB -0.012 29.318 29.700 -0.616 0.000 0.763 244 E HN 0.244 nan 8.360 nan 0.000 0.491 245 V N 0.130 119.950 119.914 -0.158 0.000 2.733 245 V HA 0.326 4.446 4.120 0.000 0.000 0.306 245 V C -0.496 175.580 176.094 -0.030 0.000 1.084 245 V CA -0.895 61.363 62.300 -0.069 0.000 0.905 245 V CB 2.359 34.169 31.823 -0.022 0.000 1.010 245 V HN -0.148 nan 8.190 nan 0.000 0.424 246 T N 5.584 120.129 114.554 -0.016 0.000 2.812 246 T HA 0.669 5.019 4.350 0.000 0.000 0.282 246 T C -0.484 174.215 174.700 -0.001 0.000 0.990 246 T CA -0.180 61.916 62.100 -0.006 0.000 0.960 246 T CB 1.096 69.959 68.868 -0.007 0.000 0.948 246 T HN 0.438 nan 8.240 nan 0.000 0.438 247 I N 2.863 123.436 120.570 0.005 0.000 2.390 247 I HA 0.288 4.458 4.170 0.000 0.000 0.283 247 I C 0.250 176.373 176.117 0.010 0.000 1.016 247 I CA -0.762 60.544 61.300 0.010 0.000 1.151 247 I CB 1.158 39.169 38.000 0.018 0.000 1.293 247 I HN 0.369 nan 8.210 nan 0.000 0.458 248 E N 5.327 125.531 120.200 0.007 0.000 2.152 248 E HA 0.187 4.537 4.350 0.000 0.000 0.285 248 E C -0.348 176.261 176.600 0.014 0.000 1.043 248 E CA -0.073 56.330 56.400 0.005 0.000 0.839 248 E CB 1.295 30.992 29.700 -0.005 0.000 1.069 248 E HN 0.689 nan 8.360 nan 0.000 0.399 249 C N 2.618 121.928 119.300 0.017 0.000 3.000 249 C HA 0.105 4.565 4.460 0.000 0.000 0.286 249 C C 1.838 176.844 174.990 0.026 0.000 1.343 249 C CA 0.328 59.362 59.018 0.026 0.000 1.742 249 C CB -0.936 26.823 27.740 0.031 0.000 2.200 249 C HN 0.775 nan 8.230 nan 0.000 0.621 250 T N -3.388 111.176 114.554 0.017 0.000 3.000 250 T HA 0.338 4.688 4.350 0.000 0.000 0.248 250 T C 1.739 176.446 174.700 0.012 0.000 1.034 250 T CA 1.378 63.488 62.100 0.017 0.000 1.060 250 T CB 0.054 68.928 68.868 0.011 0.000 0.983 250 T HN 0.827 nan 8.240 nan 0.000 0.482 251 G N 1.702 110.505 108.800 0.005 0.000 2.179 251 G HA2 -0.072 3.888 3.960 0.000 0.000 0.260 251 G HA3 -0.072 3.888 3.960 0.000 0.000 0.260 251 G C 0.325 175.220 174.900 -0.009 0.000 0.977 251 G CA 0.038 45.137 45.100 -0.002 0.000 0.641 251 G HN 1.280 nan 8.290 nan 0.000 0.533 252 A N 0.299 123.115 122.820 -0.007 0.000 2.409 252 A HA 0.659 4.980 4.320 0.000 0.000 0.262 252 A C 1.170 178.743 177.584 -0.019 0.000 1.113 252 A CA 1.151 53.181 52.037 -0.011 0.000 0.790 252 A CB 0.446 19.443 19.000 -0.005 0.000 1.046 252 A HN 0.621 nan 8.150 nan 0.000 0.496 253 E N 2.791 122.978 120.200 -0.022 0.000 2.070 253 E HA -0.253 4.097 4.350 0.000 0.000 0.197 253 E C 1.985 178.563 176.600 -0.037 0.000 1.004 253 E CA 1.764 58.146 56.400 -0.031 0.000 0.805 253 E CB -0.156 29.527 29.700 -0.028 0.000 0.744 253 E HN 0.834 nan 8.360 nan 0.000 0.451 254 A N 0.406 123.212 122.820 -0.024 0.000 1.908 254 A HA -0.211 4.110 4.320 0.000 0.000 0.218 254 A C 2.354 179.923 177.584 -0.025 0.000 1.181 254 A CA 1.998 54.024 52.037 -0.018 0.000 0.627 254 A CB -0.880 18.118 19.000 -0.004 0.000 0.818 254 A HN 0.359 nan 8.150 nan 0.000 0.445 255 S N -0.583 115.104 115.700 -0.021 0.000 2.368 255 S HA -0.091 4.379 4.470 0.000 0.000 0.224 255 S C 1.885 176.461 174.600 -0.040 0.000 1.029 255 S CA 1.302 59.490 58.200 -0.020 0.000 0.988 255 S CB -0.516 62.677 63.200 -0.011 0.000 0.838 255 S HN 0.491 nan 8.310 nan 0.000 0.462 256 I N 1.311 121.851 120.570 -0.050 0.000 2.286 256 I HA -0.224 3.946 4.170 0.000 0.000 0.248 256 I C 2.699 178.741 176.117 -0.125 0.000 1.115 256 I CA 1.287 62.546 61.300 -0.069 0.000 1.392 256 I CB -0.397 37.566 38.000 -0.061 0.000 1.065 256 I HN 0.421 nan 8.210 nan 0.000 0.418 257 Q N 0.618 120.326 119.800 -0.154 0.000 2.079 257 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 257 Q C 2.504 178.287 176.000 -0.361 0.000 0.974 257 Q CA 1.605 57.224 55.803 -0.306 0.000 0.840 257 Q CB -0.296 28.299 28.738 -0.238 0.000 0.898 257 Q HN 0.573 nan 8.270 nan 0.000 0.430 258 A N 1.207 123.951 122.820 -0.127 0.000 1.933 258 A HA -0.117 4.203 4.320 0.000 0.000 0.218 258 A C 2.317 179.881 177.584 -0.034 0.000 1.175 258 A CA 1.608 53.638 52.037 -0.011 0.000 0.628 258 A CB -1.195 17.819 19.000 0.023 0.000 0.814 258 A HN 0.479 nan 8.150 nan 0.000 0.444 259 G N 0.014 108.775 108.800 -0.065 0.000 2.442 259 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 259 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 259 G C 1.513 176.383 174.900 -0.050 0.000 1.141 259 G CA 1.156 46.230 45.100 -0.043 0.000 0.763 259 G HN 0.497 nan 8.290 nan 0.000 0.554 260 I N -0.822 119.667 120.570 -0.136 0.000 2.202 260 I HA -0.147 4.023 4.170 0.000 0.000 0.242 260 I C 2.475 178.594 176.117 0.003 0.000 1.091 260 I CA 1.035 62.268 61.300 -0.112 0.000 1.368 260 I CB -0.317 37.528 38.000 -0.258 0.000 1.058 260 I HN 0.212 nan 8.210 nan 0.000 0.410 261 Y N 0.519 120.763 120.300 -0.094 0.000 2.224 261 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 261 Y C 2.655 178.550 175.900 -0.009 0.000 1.146 261 Y CA 0.497 58.502 58.100 -0.157 0.000 1.182 261 Y CB -0.259 38.070 38.460 -0.218 0.000 0.983 261 Y HN 0.172 nan 8.280 nan 0.000 0.524 262 A N -0.332 122.575 122.820 0.145 0.000 1.930 262 A HA -0.027 4.293 4.320 0.000 0.000 0.215 262 A C 1.268 178.892 177.584 0.067 0.000 1.176 262 A CA 0.660 52.750 52.037 0.088 0.000 0.632 262 A CB -0.849 18.182 19.000 0.053 0.000 0.819 262 A HN 0.169 nan 8.150 nan 0.000 0.445 263 T N 1.339 115.928 114.554 0.058 0.000 2.928 263 T HA 0.215 4.565 4.350 0.000 0.000 0.305 263 T C 0.410 175.132 174.700 0.037 0.000 1.035 263 T CA -0.172 61.947 62.100 0.030 0.000 1.145 263 T CB 0.337 69.215 68.868 0.016 0.000 0.963 263 T HN 0.466 nan 8.240 nan 0.000 0.545 264 R N 2.332 122.833 120.500 0.002 0.000 2.679 264 R HA 0.102 4.442 4.340 0.000 0.000 0.268 264 R C 0.085 176.383 176.300 -0.003 0.000 1.044 264 R CA -0.220 55.879 56.100 -0.002 0.000 1.105 264 R CB 0.306 30.588 30.300 -0.030 0.000 0.989 264 R HN 0.635 nan 8.270 nan 0.000 0.447 265 S N 1.664 117.364 115.700 -0.000 0.000 2.558 265 S HA 0.156 4.626 4.470 0.000 0.000 0.293 265 S C 1.073 175.665 174.600 -0.012 0.000 1.292 265 S CA 0.707 58.901 58.200 -0.008 0.000 1.063 265 S CB 0.960 64.151 63.200 -0.015 0.000 0.831 265 S HN 0.916 nan 8.310 nan 0.000 0.499 266 G N 2.047 110.841 108.800 -0.010 0.000 2.179 266 G HA2 -0.198 3.763 3.960 0.000 0.000 0.260 266 G HA3 -0.198 3.763 3.960 0.000 0.000 0.260 266 G C 0.438 175.332 174.900 -0.010 0.000 0.977 266 G CA 0.047 45.142 45.100 -0.007 0.000 0.641 266 G HN 1.105 nan 8.290 nan 0.000 0.533 267 G N -1.227 107.562 108.800 -0.019 0.000 2.535 267 G HA2 0.618 4.578 3.960 0.000 0.000 0.282 267 G HA3 0.618 4.578 3.960 0.000 0.000 0.282 267 G C -0.267 174.622 174.900 -0.018 0.000 1.350 267 G CA 0.598 45.679 45.100 -0.033 0.000 1.039 267 G HN 0.719 nan 8.290 nan 0.000 0.509 268 T N -0.027 114.514 114.554 -0.022 0.000 2.886 268 T HA 0.418 4.768 4.350 0.000 0.000 0.292 268 T C -1.207 173.486 174.700 -0.012 0.000 1.012 268 T CA -0.295 61.799 62.100 -0.010 0.000 0.982 268 T CB 1.735 70.602 68.868 -0.002 0.000 1.018 268 T HN 0.417 nan 8.240 nan 0.000 0.451 269 L N 4.728 125.946 121.223 -0.009 0.000 2.294 269 L HA 0.670 5.010 4.340 0.000 0.000 0.283 269 L C -0.976 175.889 176.870 -0.010 0.000 1.015 269 L CA -0.502 54.331 54.840 -0.011 0.000 0.831 269 L CB 0.792 42.841 42.059 -0.017 0.000 1.217 269 L HN 0.443 nan 8.230 nan 0.000 0.420 270 V N 6.482 126.392 119.914 -0.006 0.000 2.439 270 V HA 0.369 4.490 4.120 0.000 0.000 0.282 270 V C 0.183 176.279 176.094 0.003 0.000 1.039 270 V CA -0.517 61.781 62.300 -0.004 0.000 0.913 270 V CB 1.418 33.238 31.823 -0.004 0.000 0.983 270 V HN 0.574 nan 8.190 nan 0.000 0.460 271 L N 5.405 126.632 121.223 0.006 0.000 2.264 271 L HA 0.387 4.728 4.340 0.000 0.000 0.287 271 L C 0.580 177.467 176.870 0.029 0.000 1.039 271 L CA -0.227 54.619 54.840 0.011 0.000 0.829 271 L CB 1.316 43.377 42.059 0.002 0.000 1.211 271 L HN 0.489 nan 8.230 nan 0.000 0.427 272 V N 1.526 121.461 119.914 0.034 0.000 3.379 272 V HA 0.150 4.270 4.120 0.000 0.000 0.249 272 V C 1.374 177.495 176.094 0.046 0.000 1.184 272 V CA 0.415 62.746 62.300 0.051 0.000 1.106 272 V CB 0.443 32.301 31.823 0.058 0.000 0.826 272 V HN 0.793 nan 8.190 nan 0.000 0.465 273 G N 1.005 109.825 108.800 0.032 0.000 2.527 273 G HA2 0.469 4.429 3.960 0.000 0.000 0.248 273 G HA3 0.469 4.429 3.960 0.000 0.000 0.248 273 G C -0.690 174.220 174.900 0.017 0.000 1.231 273 G CA -0.195 44.921 45.100 0.026 0.000 0.838 273 G HN 0.076 nan 8.290 nan 0.000 0.570 274 L N 2.020 123.249 121.223 0.009 0.000 2.287 274 L HA 0.567 4.907 4.340 0.000 0.000 0.287 274 L C 0.876 177.734 176.870 -0.021 0.000 1.022 274 L CA -0.142 54.693 54.840 -0.008 0.000 0.814 274 L CB 0.487 42.534 42.059 -0.020 0.000 1.217 274 L HN 0.728 nan 8.230 nan 0.000 0.420 275 G N 2.275 111.059 108.800 -0.027 0.000 3.234 275 G HA2 0.484 4.444 3.960 0.000 0.000 0.159 275 G HA3 0.484 4.444 3.960 0.000 0.000 0.159 275 G C -0.353 174.521 174.900 -0.043 0.000 1.175 275 G CA -0.198 44.884 45.100 -0.030 0.000 0.900 275 G HN 0.485 nan 8.290 nan 0.000 0.621 276 S N -0.266 115.410 115.700 -0.040 0.000 2.608 276 S HA 0.153 4.623 4.470 0.000 0.000 0.261 276 S C 1.256 175.827 174.600 -0.049 0.000 1.314 276 S CA -0.227 57.946 58.200 -0.045 0.000 0.992 276 S CB 1.404 64.581 63.200 -0.037 0.000 0.935 276 S HN 0.588 nan 8.310 nan 0.000 0.564 277 E N -0.107 120.062 120.200 -0.053 0.000 2.106 277 E HA -0.058 4.293 4.350 0.000 0.000 0.192 277 E C -0.045 176.526 176.600 -0.049 0.000 0.984 277 E CA 0.825 57.190 56.400 -0.057 0.000 0.806 277 E CB 0.050 29.715 29.700 -0.059 0.000 0.750 277 E HN 0.368 nan 8.360 nan 0.000 0.458 278 M N 0.444 120.019 119.600 -0.041 0.000 2.456 278 M HA 0.323 4.803 4.480 0.000 0.000 0.324 278 M C -0.603 175.677 176.300 -0.033 0.000 1.124 278 M CA -0.168 55.110 55.300 -0.036 0.000 0.959 278 M CB 1.915 34.496 32.600 -0.032 0.000 1.692 278 M HN -0.254 nan 8.290 nan 0.000 0.444 279 T N 1.046 115.580 114.554 -0.033 0.000 2.921 279 T HA 0.437 4.787 4.350 0.000 0.000 0.297 279 T C -0.359 174.322 174.700 -0.033 0.000 1.013 279 T CA -0.536 61.544 62.100 -0.033 0.000 0.990 279 T CB 1.752 70.598 68.868 -0.037 0.000 1.023 279 T HN 0.536 nan 8.240 nan 0.000 0.447 280 T N 3.261 117.797 114.554 -0.031 0.000 2.744 280 T HA 0.633 4.983 4.350 0.000 0.000 0.291 280 T C 0.164 174.838 174.700 -0.042 0.000 0.957 280 T CA -0.511 61.572 62.100 -0.029 0.000 1.002 280 T CB 0.412 69.268 68.868 -0.019 0.000 0.919 280 T HN 0.641 nan 8.240 nan 0.000 0.468 281 V N 1.798 121.684 119.914 -0.046 0.000 3.114 281 V HA 0.759 4.879 4.120 0.000 0.000 0.308 281 V C -2.654 173.403 176.094 -0.061 0.000 1.168 281 V CA -2.604 59.651 62.300 -0.076 0.000 1.015 281 V CB 2.032 33.804 31.823 -0.084 0.000 1.050 281 V HN 0.577 nan 8.190 nan 0.000 0.433 282 P HA 0.367 nan 4.420 nan 0.000 0.225 282 P C 0.918 178.228 177.300 0.017 0.000 1.813 282 P CA -0.183 62.903 63.100 -0.022 0.000 1.013 282 P CB 0.529 32.198 31.700 -0.052 0.000 1.961 283 L N 0.672 121.901 121.223 0.010 0.000 2.079 283 L HA -0.205 4.136 4.340 0.000 0.000 0.210 283 L C 2.278 179.173 176.870 0.042 0.000 1.081 283 L CA 1.002 55.851 54.840 0.016 0.000 0.752 283 L CB -0.662 41.400 42.059 0.004 0.000 0.896 283 L HN 0.216 nan 8.230 nan 0.000 0.433 284 L N -0.332 120.925 121.223 0.057 0.000 2.042 284 L HA -0.279 4.061 4.340 0.000 0.000 0.210 284 L C 2.518 179.435 176.870 0.079 0.000 1.076 284 L CA 1.989 56.864 54.840 0.058 0.000 0.749 284 L CB -0.677 41.419 42.059 0.062 0.000 0.893 284 L HN 0.249 nan 8.230 nan 0.000 0.432 285 H N -0.752 118.348 119.070 0.050 0.000 2.321 285 H HA -0.095 4.461 4.556 0.000 0.000 0.300 285 H C 2.101 177.458 175.328 0.048 0.000 1.087 285 H CA 1.959 58.057 56.048 0.082 0.000 1.319 285 H CB -0.071 29.800 29.762 0.183 0.000 1.379 285 H HN 0.435 nan 8.280 nan 0.000 0.501 286 A N 0.682 123.586 122.820 0.139 0.000 1.933 286 A HA -0.095 4.225 4.320 0.000 0.000 0.218 286 A C 2.567 180.152 177.584 0.002 0.000 1.175 286 A CA 1.678 53.754 52.037 0.064 0.000 0.628 286 A CB -1.286 17.740 19.000 0.044 0.000 0.814 286 A HN 0.624 nan 8.150 nan 0.000 0.444 287 A N 0.016 122.835 122.820 -0.000 0.000 1.873 287 A HA -0.068 4.252 4.320 0.000 0.000 0.215 287 A C 2.089 179.654 177.584 -0.031 0.000 1.186 287 A CA 1.474 53.505 52.037 -0.011 0.000 0.616 287 A CB -0.627 18.371 19.000 -0.003 0.000 0.823 287 A HN 0.477 nan 8.150 nan 0.000 0.442 288 I N -1.002 119.536 120.570 -0.052 0.000 2.423 288 I HA -0.221 3.949 4.170 0.000 0.000 0.254 288 I C 2.044 178.110 176.117 -0.085 0.000 1.151 288 I CA 1.189 62.447 61.300 -0.070 0.000 1.421 288 I CB -0.182 37.763 38.000 -0.093 0.000 1.079 288 I HN 0.279 nan 8.210 nan 0.000 0.431 289 R N 0.442 120.878 120.500 -0.106 0.000 2.468 289 R HA 0.160 4.500 4.340 0.000 0.000 0.280 289 R C -0.230 176.046 176.300 -0.041 0.000 0.963 289 R CA -0.067 55.983 56.100 -0.084 0.000 1.083 289 R CB 0.290 30.519 30.300 -0.119 0.000 1.200 289 R HN 0.218 nan 8.270 nan 0.000 0.541 290 E N 0.801 120.982 120.200 -0.031 0.000 2.269 290 E HA -0.171 4.179 4.350 0.000 0.000 0.223 290 E C -0.968 175.627 176.600 -0.007 0.000 1.244 290 E CA 0.241 56.632 56.400 -0.015 0.000 0.713 290 E CB -0.765 28.928 29.700 -0.012 0.000 1.178 290 E HN 0.031 nan 8.360 nan 0.000 0.370 291 V N 2.152 122.065 119.914 -0.001 0.000 2.353 291 V HA 0.070 4.190 4.120 0.000 0.000 0.264 291 V C 0.492 176.589 176.094 0.004 0.000 1.049 291 V CA -0.360 61.945 62.300 0.008 0.000 0.896 291 V CB 1.143 32.984 31.823 0.031 0.000 1.025 291 V HN 0.180 nan 8.190 nan 0.000 0.475 292 D N 4.767 125.167 120.400 0.000 0.000 2.382 292 D HA 0.349 4.989 4.640 0.000 0.000 0.245 292 D C -0.048 176.250 176.300 -0.004 0.000 1.120 292 D CA 0.205 54.204 54.000 -0.001 0.000 0.890 292 D CB 1.742 42.543 40.800 0.001 0.000 1.201 292 D HN 0.347 nan 8.370 nan 0.000 0.433 293 I N 2.255 122.822 120.570 -0.005 0.000 2.390 293 I HA 0.181 4.351 4.170 0.000 0.000 0.283 293 I C 0.163 176.276 176.117 -0.007 0.000 1.016 293 I CA -0.514 60.780 61.300 -0.010 0.000 1.151 293 I CB 0.746 38.738 38.000 -0.015 0.000 1.293 293 I HN -0.088 nan 8.210 nan 0.000 0.458 294 K N 4.554 124.950 120.400 -0.006 0.000 2.292 294 K HA 0.605 4.925 4.320 0.000 0.000 0.257 294 K C 0.171 176.771 176.600 0.000 0.000 0.940 294 K CA -0.572 55.713 56.287 -0.004 0.000 0.811 294 K CB 2.526 35.020 32.500 -0.010 0.000 1.120 294 K HN 0.665 nan 8.250 nan 0.000 0.428 295 G N 0.959 109.765 108.800 0.010 0.000 2.522 295 G HA2 0.535 4.495 3.960 0.000 0.000 0.304 295 G HA3 0.535 4.495 3.960 0.000 0.000 0.304 295 G C -0.986 173.946 174.900 0.054 0.000 1.210 295 G CA -0.437 44.679 45.100 0.026 0.000 0.960 295 G HN 0.332 nan 8.290 nan 0.000 0.497 296 V N 0.027 120.000 119.914 0.098 0.000 2.808 296 V HA 0.482 4.602 4.120 0.000 0.000 0.308 296 V C -1.573 174.668 176.094 0.245 0.000 1.099 296 V CA -0.588 61.818 62.300 0.177 0.000 0.920 296 V CB 1.998 33.918 31.823 0.161 0.000 1.014 296 V HN 0.653 nan 8.190 nan 0.000 0.425 297 F N 6.765 126.750 119.950 0.060 0.000 2.564 297 F HA 0.663 5.190 4.527 0.000 0.000 0.368 297 F C 0.775 176.442 175.800 -0.220 0.000 1.127 297 F CA -0.730 57.222 58.000 -0.080 0.000 1.170 297 F CB -0.250 38.689 39.000 -0.101 0.000 1.397 297 F HN 0.708 nan 8.300 nan 0.000 0.493 298 R N 1.605 121.774 120.500 -0.552 0.000 4.010 298 R HA -0.301 4.039 4.340 0.000 0.000 0.264 298 R C -1.195 174.645 176.300 -0.767 0.000 0.283 298 R CA 2.075 57.636 56.100 -0.898 0.000 0.943 298 R CB -1.470 27.942 30.300 -1.480 0.000 0.975 298 R HN 0.700 nan 8.270 nan 0.000 0.569 299 Y N -1.758 118.290 120.300 -0.420 0.000 2.810 299 Y HA 0.556 5.106 4.550 0.000 0.000 0.355 299 Y C -1.168 174.494 175.900 -0.396 0.000 1.211 299 Y CA -1.390 56.321 58.100 -0.648 0.000 1.112 299 Y CB 0.719 39.120 38.460 -0.098 0.000 1.383 299 Y HN 0.981 nan 8.280 nan 0.000 0.458 300 C N 0.042 119.290 119.300 -0.087 0.000 2.891 300 C HA 0.682 5.142 4.460 0.000 0.000 0.342 300 C C -0.755 174.321 174.990 0.142 0.000 1.126 300 C CA -0.949 57.966 59.018 -0.170 0.000 1.322 300 C CB 1.195 28.514 27.740 -0.701 0.000 1.763 300 C HN 1.139 nan 8.230 nan 0.000 0.491 301 N N 1.533 120.450 118.700 0.361 0.000 2.727 301 N HA -0.170 4.570 4.740 0.000 0.000 0.251 301 N C 0.718 176.375 175.510 0.245 0.000 1.040 301 N CA 1.430 54.678 53.050 0.331 0.000 0.712 301 N CB -1.253 37.381 38.487 0.246 0.000 0.912 301 N HN 1.186 nan 8.380 nan 0.000 0.545 302 T N -5.883 108.843 114.554 0.286 0.000 2.955 302 T HA 0.072 4.422 4.350 0.000 0.000 0.251 302 T C 1.506 176.191 174.700 -0.026 0.000 1.002 302 T CA -0.332 61.835 62.100 0.111 0.000 0.970 302 T CB -0.002 68.880 68.868 0.022 0.000 1.091 302 T HN 0.367 nan 8.240 nan 0.000 0.495 303 W N 2.327 123.465 121.300 -0.269 0.000 2.332 303 W HA -0.004 4.656 4.660 0.000 0.000 0.321 303 W C -1.103 175.182 176.519 -0.390 0.000 1.219 303 W CA 1.463 58.518 57.345 -0.483 0.000 1.277 303 W CB -1.414 27.384 29.460 -1.103 0.000 1.161 303 W HN 0.300 nan 8.180 nan 0.000 0.476 304 P HA -0.166 nan 4.420 nan 0.000 0.216 304 P C 1.781 179.066 177.300 -0.026 0.000 1.150 304 P CA 1.633 64.727 63.100 -0.010 0.000 0.837 304 P CB -0.236 31.514 31.700 0.084 0.000 0.786 305 V N -0.071 119.823 119.914 -0.033 0.000 2.358 305 V HA -0.223 3.897 4.120 0.000 0.000 0.246 305 V C 2.421 178.460 176.094 -0.091 0.000 1.047 305 V CA 2.187 64.463 62.300 -0.040 0.000 1.035 305 V CB -1.597 30.215 31.823 -0.018 0.000 0.658 305 V HN 0.088 nan 8.190 nan 0.000 0.452 306 A N -0.148 122.572 122.820 -0.168 0.000 1.902 306 A HA -0.193 4.128 4.320 0.000 0.000 0.217 306 A C 2.163 179.639 177.584 -0.179 0.000 1.181 306 A CA 1.950 53.852 52.037 -0.226 0.000 0.623 306 A CB -0.557 18.190 19.000 -0.421 0.000 0.818 306 A HN 0.507 nan 8.150 nan 0.000 0.443 307 I N -0.268 120.206 120.570 -0.160 0.000 2.286 307 I HA -0.220 3.950 4.170 0.000 0.000 0.248 307 I C 2.610 178.690 176.117 -0.061 0.000 1.115 307 I CA 1.408 62.650 61.300 -0.096 0.000 1.392 307 I CB -0.211 37.766 38.000 -0.039 0.000 1.065 307 I HN 0.236 nan 8.210 nan 0.000 0.418 308 S N 0.280 115.951 115.700 -0.048 0.000 2.383 308 S HA -0.106 4.364 4.470 0.000 0.000 0.227 308 S C 2.004 176.580 174.600 -0.041 0.000 1.026 308 S CA 1.138 59.319 58.200 -0.032 0.000 0.981 308 S CB -0.105 63.084 63.200 -0.019 0.000 0.818 308 S HN 0.310 nan 8.310 nan 0.000 0.472 309 M N 0.896 120.463 119.600 -0.055 0.000 2.175 309 M HA 0.044 4.525 4.480 0.000 0.000 0.264 309 M C 1.971 178.237 176.300 -0.057 0.000 1.063 309 M CA 1.209 56.476 55.300 -0.055 0.000 1.119 309 M CB -1.266 31.295 32.600 -0.065 0.000 1.377 309 M HN 0.306 nan 8.290 nan 0.000 0.415 310 L N -0.554 120.627 121.223 -0.070 0.000 2.072 310 L HA -0.084 4.256 4.340 0.000 0.000 0.205 310 L C 2.644 179.481 176.870 -0.055 0.000 1.079 310 L CA 0.975 55.774 54.840 -0.068 0.000 0.752 310 L CB -0.832 41.175 42.059 -0.086 0.000 0.906 310 L HN 0.224 nan 8.230 nan 0.000 0.436 311 A N -0.180 122.610 122.820 -0.050 0.000 2.067 311 A HA -0.145 4.175 4.320 0.000 0.000 0.219 311 A C 2.271 179.835 177.584 -0.034 0.000 1.158 311 A CA 1.671 53.684 52.037 -0.041 0.000 0.661 311 A CB -0.438 18.541 19.000 -0.034 0.000 0.801 311 A HN 0.502 nan 8.150 nan 0.000 0.452 312 S N -1.748 113.933 115.700 -0.032 0.000 2.577 312 S HA 0.195 4.665 4.470 0.000 0.000 0.219 312 S C 0.373 174.957 174.600 -0.027 0.000 0.962 312 S CA 0.182 58.366 58.200 -0.026 0.000 0.921 312 S CB 0.077 63.264 63.200 -0.023 0.000 0.789 312 S HN 0.344 nan 8.310 nan 0.000 0.497 313 K N 0.755 121.135 120.400 -0.032 0.000 3.071 313 K HA -0.132 4.188 4.320 0.000 0.000 0.265 313 K C 0.559 177.142 176.600 -0.029 0.000 1.060 313 K CA 0.855 57.123 56.287 -0.031 0.000 0.767 313 K CB -2.846 29.639 32.500 -0.026 0.000 1.241 313 K HN 0.520 nan 8.250 nan 0.000 0.486 314 S N -0.694 114.987 115.700 -0.031 0.000 2.470 314 S HA 0.060 4.530 4.470 0.000 0.000 0.225 314 S C 0.879 175.460 174.600 -0.031 0.000 1.006 314 S CA 0.533 58.715 58.200 -0.029 0.000 0.934 314 S CB 0.612 63.794 63.200 -0.030 0.000 0.778 314 S HN 0.315 nan 8.310 nan 0.000 0.517 315 V N 1.679 121.570 119.914 -0.037 0.000 2.971 315 V HA 0.621 4.741 4.120 0.000 0.000 0.309 315 V C -2.012 174.059 176.094 -0.039 0.000 1.130 315 V CA -1.069 61.209 62.300 -0.038 0.000 0.964 315 V CB 2.393 34.188 31.823 -0.046 0.000 1.029 315 V HN 0.179 nan 8.190 nan 0.000 0.427 316 N N 3.499 122.179 118.700 -0.033 0.000 2.569 316 N HA 0.347 5.087 4.740 0.000 0.000 0.254 316 N C 0.168 175.660 175.510 -0.031 0.000 1.004 316 N CA 0.070 53.102 53.050 -0.031 0.000 0.904 316 N CB 1.747 40.219 38.487 -0.025 0.000 1.165 316 N HN 0.613 nan 8.380 nan 0.000 0.513 317 V N 1.216 121.108 119.914 -0.037 0.000 3.506 317 V HA 0.194 4.314 4.120 0.000 0.000 0.263 317 V C 1.673 177.753 176.094 -0.024 0.000 1.203 317 V CA 0.583 62.862 62.300 -0.034 0.000 1.133 317 V CB -0.480 31.314 31.823 -0.048 0.000 0.802 317 V HN 0.421 nan 8.190 nan 0.000 0.459 318 K N 1.269 121.655 120.400 -0.023 0.000 2.113 318 K HA -0.111 4.209 4.320 0.000 0.000 0.208 318 K C -0.225 176.367 176.600 -0.014 0.000 1.047 318 K CA 2.173 58.449 56.287 -0.017 0.000 0.928 318 K CB -1.397 31.092 32.500 -0.018 0.000 0.716 318 K HN 0.479 nan 8.250 nan 0.000 0.446 319 P HA -0.110 nan 4.420 nan 0.000 0.228 319 P C 0.807 178.104 177.300 -0.006 0.000 1.151 319 P CA 0.946 64.039 63.100 -0.011 0.000 0.770 319 P CB 0.068 31.761 31.700 -0.012 0.000 0.786 320 L N -1.896 119.325 121.223 -0.004 0.000 2.217 320 L HA -0.025 4.316 4.340 0.000 0.000 0.211 320 L C 0.656 177.534 176.870 0.014 0.000 1.107 320 L CA 0.405 55.247 54.840 0.003 0.000 0.783 320 L CB -0.477 41.582 42.059 0.001 0.000 0.919 320 L HN -0.218 nan 8.230 nan 0.000 0.442 321 V N 0.861 120.782 119.914 0.012 0.000 2.415 321 V HA -0.005 4.116 4.120 0.000 0.000 0.267 321 V C 1.356 177.463 176.094 0.022 0.000 1.042 321 V CA 0.670 62.984 62.300 0.023 0.000 1.000 321 V CB 0.793 32.624 31.823 0.014 0.000 1.015 321 V HN 0.406 nan 8.190 nan 0.000 0.478 322 T N 0.538 115.129 114.554 0.063 0.000 2.990 322 T HA 0.250 4.600 4.350 0.000 0.000 0.250 322 T C 0.390 175.159 174.700 0.115 0.000 1.041 322 T CA 0.234 62.391 62.100 0.095 0.000 1.010 322 T CB 0.115 69.075 68.868 0.152 0.000 1.003 322 T HN 0.631 nan 8.240 nan 0.000 0.499 323 H N 0.760 119.811 119.070 -0.032 0.000 3.046 323 H HA 0.686 5.242 4.556 0.000 0.000 0.361 323 H C -0.971 174.290 175.328 -0.112 0.000 1.235 323 H CA -1.059 54.922 56.048 -0.111 0.000 1.146 323 H CB 1.574 31.308 29.762 -0.047 0.000 1.859 323 H HN 0.350 nan 8.280 nan 0.000 0.548 324 R N 1.659 122.028 120.500 -0.219 0.000 2.522 324 R HA 0.610 4.950 4.340 0.000 0.000 0.283 324 R C -2.010 174.111 176.300 -0.299 0.000 1.074 324 R CA -0.723 55.307 56.100 -0.117 0.000 0.925 324 R CB 1.178 31.436 30.300 -0.069 0.000 1.205 324 R HN 0.217 nan 8.270 nan 0.000 0.436 325 F N 2.130 122.100 119.950 0.034 0.000 2.593 325 F HA 0.641 5.169 4.527 0.000 0.000 0.320 325 F C -2.144 173.650 175.800 -0.009 0.000 1.060 325 F CA -2.629 55.384 58.000 0.021 0.000 0.940 325 F CB 2.082 41.104 39.000 0.036 0.000 1.268 325 F HN 0.387 nan 8.300 nan 0.000 0.475 326 P HA 0.082 nan 4.420 nan 0.000 0.276 326 P C 0.758 178.093 177.300 0.059 0.000 1.244 326 P CA -0.329 62.808 63.100 0.063 0.000 0.801 326 P CB 1.380 33.098 31.700 0.031 0.000 1.006 327 L N 2.298 123.520 121.223 -0.002 0.000 2.089 327 L HA -0.235 4.105 4.340 0.000 0.000 0.213 327 L C 1.920 178.775 176.870 -0.024 0.000 1.079 327 L CA 2.172 56.999 54.840 -0.021 0.000 0.758 327 L CB -1.531 40.495 42.059 -0.056 0.000 0.891 327 L HN 0.296 nan 8.230 nan 0.000 0.433 328 E N -0.192 119.998 120.200 -0.016 0.000 2.333 328 E HA -0.152 4.198 4.350 0.000 0.000 0.198 328 E C 1.187 177.774 176.600 -0.022 0.000 1.007 328 E CA 1.048 57.436 56.400 -0.020 0.000 0.845 328 E CB -0.139 29.555 29.700 -0.009 0.000 0.766 328 E HN 0.494 nan 8.360 nan 0.000 0.507 329 K N -0.143 120.257 120.400 -0.000 0.000 2.681 329 K HA 0.334 4.654 4.320 0.000 0.000 0.211 329 K C 1.086 177.595 176.600 -0.151 0.000 1.075 329 K CA 0.149 56.419 56.287 -0.028 0.000 1.141 329 K CB 0.874 33.438 32.500 0.106 0.000 0.896 329 K HN 0.038 nan 8.250 nan 0.000 0.470 330 A N 0.923 123.668 122.820 -0.124 0.000 1.908 330 A HA -0.186 4.134 4.320 0.000 0.000 0.218 330 A C 1.889 179.356 177.584 -0.195 0.000 1.181 330 A CA 1.421 53.380 52.037 -0.129 0.000 0.627 330 A CB -0.256 18.653 19.000 -0.151 0.000 0.818 330 A HN 0.243 nan 8.150 nan 0.000 0.445 331 L N -0.396 120.670 121.223 -0.263 0.000 2.046 331 L HA -0.173 4.167 4.340 0.000 0.000 0.208 331 L C 2.406 179.142 176.870 -0.223 0.000 1.077 331 L CA 2.208 56.869 54.840 -0.299 0.000 0.747 331 L CB -0.767 41.161 42.059 -0.219 0.000 0.896 331 L HN 0.390 nan 8.230 nan 0.000 0.432 332 E N -0.640 119.416 120.200 -0.240 0.000 2.110 332 E HA -0.150 4.201 4.350 0.000 0.000 0.193 332 E C 2.301 178.585 176.600 -0.527 0.000 0.988 332 E CA 1.175 57.411 56.400 -0.274 0.000 0.804 332 E CB -0.394 29.182 29.700 -0.207 0.000 0.745 332 E HN 0.471 nan 8.360 nan 0.000 0.458 333 A N 0.041 122.369 122.820 -0.820 0.000 1.898 333 A HA -0.141 4.179 4.320 0.000 0.000 0.216 333 A C 1.832 179.238 177.584 -0.297 0.000 1.181 333 A CA 1.060 52.550 52.037 -0.911 0.000 0.620 333 A CB -0.653 17.949 19.000 -0.663 0.000 0.819 333 A HN 0.211 nan 8.150 nan 0.000 0.442 334 F N 0.454 120.172 119.950 -0.387 0.000 2.186 334 F HA -0.065 4.462 4.527 0.000 0.000 0.299 334 F C 2.476 178.253 175.800 -0.039 0.000 1.090 334 F CA 1.407 59.212 58.000 -0.324 0.000 1.307 334 F CB -0.142 38.314 39.000 -0.907 0.000 1.019 334 F HN 0.215 nan 8.300 nan 0.000 0.489 335 E N -0.477 119.786 120.200 0.104 0.000 2.150 335 E HA -0.127 4.223 4.350 0.000 0.000 0.193 335 E C 2.216 178.900 176.600 0.139 0.000 0.985 335 E CA 1.545 58.065 56.400 0.200 0.000 0.814 335 E CB -0.727 29.043 29.700 0.116 0.000 0.752 335 E HN 0.317 nan 8.360 nan 0.000 0.466 336 T N 1.114 115.697 114.554 0.048 0.000 2.777 336 T HA -0.110 4.241 4.350 0.000 0.000 0.266 336 T C 1.573 176.302 174.700 0.049 0.000 1.040 336 T CA 0.841 62.958 62.100 0.027 0.000 1.141 336 T CB -0.389 68.494 68.868 0.024 0.000 0.868 336 T HN 0.172 nan 8.240 nan 0.000 0.444 337 F N 1.936 121.851 119.950 -0.060 0.000 2.095 337 F HA -0.082 4.446 4.527 0.000 0.000 0.298 337 F C 2.339 178.151 175.800 0.020 0.000 1.104 337 F CA 1.486 59.456 58.000 -0.050 0.000 1.232 337 F CB -0.078 38.844 39.000 -0.130 0.000 0.987 337 F HN -0.053 nan 8.300 nan 0.000 0.475 338 K N 0.302 120.948 120.400 0.409 0.000 2.280 338 K HA -0.159 4.161 4.320 0.000 0.000 0.202 338 K C 1.436 178.101 176.600 0.109 0.000 1.047 338 K CA 0.871 57.342 56.287 0.306 0.000 0.942 338 K CB 0.008 32.706 32.500 0.331 0.000 0.739 338 K HN 0.065 nan 8.250 nan 0.000 0.457 339 K N -0.233 120.199 120.400 0.053 0.000 2.589 339 K HA 0.000 4.320 4.320 0.000 0.000 0.192 339 K C 1.016 177.588 176.600 -0.046 0.000 1.029 339 K CA 0.848 57.139 56.287 0.006 0.000 1.031 339 K CB -0.218 32.282 32.500 -0.001 0.000 0.821 339 K HN 0.440 nan 8.250 nan 0.000 0.502 340 G N 1.552 110.291 108.800 -0.101 0.000 2.200 340 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 340 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 340 G C 0.004 174.817 174.900 -0.146 0.000 0.993 340 G CA 0.718 45.728 45.100 -0.149 0.000 0.701 340 G HN 0.334 nan 8.290 nan 0.000 0.524 341 L N 0.151 121.291 121.223 -0.137 0.000 2.334 341 L HA 0.842 5.182 4.340 0.000 0.000 0.272 341 L C 0.926 177.722 176.870 -0.123 0.000 1.020 341 L CA 1.000 55.779 54.840 -0.102 0.000 0.812 341 L CB 1.404 43.427 42.059 -0.061 0.000 1.264 341 L HN 1.814 nan 8.230 nan 0.000 0.439 342 G N 2.314 111.074 108.800 -0.067 0.000 2.698 342 G HA2 -0.133 3.827 3.960 0.000 0.000 0.225 342 G HA3 -0.133 3.827 3.960 0.000 0.000 0.225 342 G C -0.567 174.293 174.900 -0.066 0.000 1.345 342 G CA -0.063 45.018 45.100 -0.031 0.000 0.871 342 G HN 0.907 nan 8.290 nan 0.000 0.540 343 L N -0.936 120.271 121.223 -0.027 0.000 3.112 343 L HA 0.641 4.981 4.340 0.000 0.000 0.166 343 L C 0.705 177.575 176.870 0.000 0.000 1.170 343 L CA 1.423 56.245 54.840 -0.030 0.000 0.854 343 L CB -0.100 41.956 42.059 -0.004 0.000 1.424 343 L HN 0.778 nan 8.230 nan 0.000 0.542 344 K N 0.638 121.062 120.400 0.041 0.000 2.358 344 K HA 0.563 4.884 4.320 0.000 0.000 0.260 344 K C -1.276 175.386 176.600 0.103 0.000 0.956 344 K CA -0.204 56.127 56.287 0.073 0.000 0.834 344 K CB 0.777 33.308 32.500 0.052 0.000 1.102 344 K HN 0.128 nan 8.250 nan 0.000 0.431 345 I N 5.097 125.751 120.570 0.139 0.000 2.336 345 I HA 0.317 4.487 4.170 0.000 0.000 0.292 345 I C -0.145 176.057 176.117 0.142 0.000 0.991 345 I CA -0.730 60.683 61.300 0.188 0.000 1.227 345 I CB 1.350 39.493 38.000 0.238 0.000 1.366 345 I HN 0.359 nan 8.210 nan 0.000 0.466 346 M N 7.036 126.725 119.600 0.148 0.000 2.300 346 M HA 0.482 4.962 4.480 0.000 0.000 0.348 346 M C -0.624 175.759 176.300 0.138 0.000 1.151 346 M CA -0.544 54.819 55.300 0.105 0.000 1.046 346 M CB 1.743 34.388 32.600 0.074 0.000 1.647 346 M HN 0.407 nan 8.290 nan 0.000 0.451 347 L N 4.255 125.531 121.223 0.089 0.000 2.307 347 L HA 0.413 4.753 4.340 0.000 0.000 0.284 347 L C 0.077 176.957 176.870 0.017 0.000 1.023 347 L CA -0.846 54.043 54.840 0.081 0.000 0.810 347 L CB 1.139 43.229 42.059 0.052 0.000 1.231 347 L HN 0.435 nan 8.230 nan 0.000 0.423 348 K N 2.707 123.103 120.400 -0.007 0.000 2.292 348 K HA 0.259 4.580 4.320 0.000 0.000 0.270 348 K C 0.074 176.584 176.600 -0.150 0.000 1.062 348 K CA -0.326 55.897 56.287 -0.107 0.000 0.916 348 K CB 1.417 33.853 32.500 -0.105 0.000 1.166 348 K HN 0.662 nan 8.250 nan 0.000 0.458 349 C N 0.427 119.602 119.300 -0.208 0.000 2.563 349 C HA 0.062 4.522 4.460 0.000 0.000 0.268 349 C C 0.825 175.657 174.990 -0.263 0.000 1.365 349 C CA -0.098 58.797 59.018 -0.204 0.000 1.754 349 C CB -0.246 27.381 27.740 -0.189 0.000 1.932 349 C HN 0.656 nan 8.230 nan 0.000 0.536 350 D N 1.049 121.224 120.400 -0.375 0.000 2.428 350 D HA 0.210 4.850 4.640 0.000 0.000 0.221 350 D C -1.728 174.413 176.300 -0.265 0.000 1.123 350 D CA -1.866 51.920 54.000 -0.356 0.000 0.869 350 D CB 1.261 41.768 40.800 -0.488 0.000 1.032 350 D HN 0.060 nan 8.370 nan 0.000 0.506 351 P HA -0.144 nan 4.420 nan 0.000 0.219 351 P C 1.196 178.443 177.300 -0.090 0.000 1.146 351 P CA 0.986 64.021 63.100 -0.108 0.000 0.808 351 P CB 0.212 31.871 31.700 -0.067 0.000 0.779 352 S N -2.698 112.948 115.700 -0.089 0.000 2.561 352 S HA -0.003 4.467 4.470 0.000 0.000 0.225 352 S C 0.524 175.096 174.600 -0.047 0.000 0.977 352 S CA 0.308 58.479 58.200 -0.049 0.000 0.926 352 S CB -0.505 62.680 63.200 -0.024 0.000 0.769 352 S HN 0.005 nan 8.310 nan 0.000 0.533 353 D N 0.247 120.583 120.400 -0.106 0.000 2.318 353 D HA 0.181 4.821 4.640 0.000 0.000 0.233 353 D C -0.263 175.929 176.300 -0.180 0.000 1.348 353 D CA -0.175 53.786 54.000 -0.064 0.000 0.983 353 D CB 0.934 41.769 40.800 0.058 0.000 1.416 353 D HN -0.036 nan 8.370 nan 0.000 0.558 354 Q N 1.614 121.358 119.800 -0.094 0.000 2.246 354 Q HA 0.230 4.570 4.340 0.000 0.000 0.202 354 Q C -0.146 175.849 176.000 -0.007 0.000 0.883 354 Q CA -0.017 55.729 55.803 -0.096 0.000 0.952 354 Q CB 0.150 28.846 28.738 -0.070 0.000 1.078 354 Q HN 0.512 nan 8.270 nan 0.000 0.493 355 N N 1.308 120.048 118.700 0.067 0.000 2.408 355 N HA 0.193 4.934 4.740 0.000 0.000 0.260 355 N C -2.453 173.163 175.510 0.176 0.000 1.242 355 N CA -1.411 51.700 53.050 0.101 0.000 0.959 355 N CB 0.536 39.085 38.487 0.104 0.000 1.201 355 N HN -0.097 nan 8.380 nan 0.000 0.511 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.174 63.100 0.124 0.000 0.800 356 P CB 0.000 31.735 31.700 0.059 0.000 0.726