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_A 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 0.409 123.226 122.820 -0.004 0.000 2.406 2 A HA 0.692 5.012 4.320 -0.000 0.000 0.243 2 A C 0.978 178.560 177.584 -0.003 0.000 1.082 2 A CA 0.460 52.495 52.037 -0.005 0.000 0.786 2 A CB -0.268 18.727 19.000 -0.007 0.000 1.029 2 A HN 2.584 nan 8.150 nan 0.000 0.495 3 A N 0.310 123.128 122.820 -0.003 0.000 2.429 3 A HA 0.519 4.839 4.320 -0.000 0.000 0.242 3 A C 0.909 178.492 177.584 -0.002 0.000 1.088 3 A CA 0.231 52.267 52.037 -0.001 0.000 0.784 3 A CB -0.428 18.571 19.000 -0.001 0.000 1.038 3 A HN 2.250 nan 8.150 nan 0.000 0.501 4 A N 1.103 123.924 122.820 0.002 0.000 2.462 4 A HA 0.472 4.792 4.320 -0.000 0.000 0.243 4 A C 0.431 178.016 177.584 0.001 0.000 1.076 4 A CA -0.004 52.035 52.037 0.004 0.000 0.773 4 A CB -0.084 18.922 19.000 0.010 0.000 1.010 4 A HN 0.745 nan 8.150 nan 0.000 0.493 5 K N 1.820 122.219 120.400 -0.002 0.000 2.126 5 K HA 0.470 4.789 4.320 -0.000 0.000 0.257 5 K C -1.926 174.674 176.600 -0.000 0.000 1.007 5 K CA -1.148 55.131 56.287 -0.013 0.000 0.928 5 K CB 0.276 32.764 32.500 -0.020 0.000 1.013 5 K HN 0.650 nan 8.250 nan 0.000 0.473 6 P HA 0.140 nan 4.420 nan 0.000 0.274 6 P C -1.219 176.119 177.300 0.064 0.000 1.246 6 P CA -0.537 62.583 63.100 0.032 0.000 0.795 6 P CB 0.594 32.264 31.700 -0.050 0.000 1.006 7 N N -0.284 118.511 118.700 0.159 0.000 2.471 7 N HA 0.321 5.061 4.740 -0.000 0.000 0.288 7 N C -0.430 175.239 175.510 0.265 0.000 1.220 7 N CA -0.791 52.352 53.050 0.155 0.000 0.893 7 N CB 0.725 39.279 38.487 0.113 0.000 1.256 7 N HN 0.194 nan 8.380 nan 0.000 0.534 8 N N 0.478 119.309 118.700 0.218 0.000 2.672 8 N HA 0.188 4.928 4.740 -0.000 0.000 0.295 8 N C -1.662 173.945 175.510 0.161 0.000 1.924 8 N CA -0.538 52.664 53.050 0.253 0.000 0.851 8 N CB -0.138 38.523 38.487 0.291 0.000 1.281 8 N HN 0.654 nan 8.380 nan 0.000 0.494 9 L N 1.039 122.324 121.223 0.103 0.000 2.540 9 L HA 0.264 4.604 4.340 -0.000 0.000 0.276 9 L C -0.323 176.550 176.870 0.005 0.000 1.212 9 L CA 0.914 55.790 54.840 0.060 0.000 0.893 9 L CB 0.289 42.364 42.059 0.026 0.000 1.138 9 L HN 0.268 nan 8.230 nan 0.000 0.491 10 S N 4.651 120.337 115.700 -0.023 0.000 2.548 10 S HA 0.572 5.041 4.470 -0.000 0.000 0.286 10 S C -1.145 173.379 174.600 -0.126 0.000 1.098 10 S CA -0.689 57.425 58.200 -0.144 0.000 0.930 10 S CB 1.728 64.683 63.200 -0.410 0.000 1.070 10 S HN 0.602 nan 8.310 nan 0.000 0.480 11 L N 3.439 124.571 121.223 -0.151 0.000 2.260 11 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 11 L C -1.190 175.587 176.870 -0.155 0.000 1.057 11 L CA -0.027 54.720 54.840 -0.156 0.000 0.811 11 L CB 0.380 42.332 42.059 -0.178 0.000 1.184 11 L HN 0.467 nan 8.230 nan 0.000 0.429 12 V N 5.567 125.428 119.914 -0.088 0.000 2.555 12 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 12 V C -0.408 175.710 176.094 0.040 0.000 1.038 12 V CA -0.867 61.419 62.300 -0.024 0.000 0.887 12 V CB 1.872 33.751 31.823 0.094 0.000 0.991 12 V HN 0.499 nan 8.190 nan 0.000 0.434 13 V N 4.165 124.087 119.914 0.013 0.000 2.370 13 V HA 0.415 4.535 4.120 -0.000 0.000 0.279 13 V C 0.694 176.841 176.094 0.088 0.000 1.029 13 V CA 0.086 62.441 62.300 0.091 0.000 0.870 13 V CB 0.919 32.809 31.823 0.112 0.000 0.984 13 V HN 0.953 nan 8.190 nan 0.000 0.451 14 H N 4.858 123.965 119.070 0.061 0.000 2.582 14 H HA 0.411 4.966 4.556 -0.000 0.000 0.269 14 H C 0.824 176.192 175.328 0.067 0.000 0.962 14 H CA 0.703 56.787 56.048 0.059 0.000 1.230 14 H CB 1.566 31.357 29.762 0.048 0.000 1.445 14 H HN 0.795 nan 8.280 nan 0.000 0.528 15 G N 0.594 109.513 108.800 0.199 0.000 2.349 15 G HA2 0.133 4.092 3.960 -0.000 0.000 0.294 15 G HA3 0.133 4.092 3.960 -0.000 0.000 0.294 15 G C -3.044 171.928 174.900 0.119 0.000 1.380 15 G CA -1.165 44.019 45.100 0.140 0.000 0.811 15 G HN -0.268 nan 8.290 nan 0.000 0.519 16 P HA 0.255 nan 4.420 nan 0.000 0.258 16 P C 1.086 178.339 177.300 -0.079 0.000 1.172 16 P CA 2.179 65.255 63.100 -0.040 0.000 0.762 16 P CB 0.651 32.316 31.700 -0.059 0.000 0.764 17 G N 2.620 111.305 108.800 -0.191 0.000 2.196 17 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.268 17 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.268 17 G C 0.159 175.159 174.900 0.166 0.000 0.975 17 G CA 0.125 45.144 45.100 -0.136 0.000 0.648 17 G HN 0.608 nan 8.290 nan 0.000 0.538 18 D N 0.256 120.772 120.400 0.193 0.000 2.485 18 D HA 0.520 5.160 4.640 -0.000 0.000 0.229 18 D C -0.343 176.065 176.300 0.180 0.000 1.101 18 D CA -0.472 53.623 54.000 0.158 0.000 0.906 18 D CB 0.476 41.345 40.800 0.115 0.000 1.019 18 D HN 0.130 nan 8.370 nan 0.000 0.516 19 L N 3.920 125.207 121.223 0.107 0.000 2.307 19 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 19 L C -0.453 176.357 176.870 -0.101 0.000 1.023 19 L CA -0.297 54.493 54.840 -0.083 0.000 0.810 19 L CB 1.107 42.904 42.059 -0.436 0.000 1.231 19 L HN 0.253 nan 8.230 nan 0.000 0.423 20 R N 4.693 125.154 120.500 -0.065 0.000 2.771 20 R HA 0.633 4.973 4.340 -0.000 0.000 0.274 20 R C -1.541 174.735 176.300 -0.040 0.000 0.987 20 R CA -0.939 55.126 56.100 -0.058 0.000 0.908 20 R CB 1.877 32.140 30.300 -0.061 0.000 1.213 20 R HN 0.481 nan 8.270 nan 0.000 0.468 21 L N 2.906 124.105 121.223 -0.040 0.000 2.276 21 L HA 0.398 4.738 4.340 -0.000 0.000 0.286 21 L C -0.186 176.702 176.870 0.030 0.000 1.024 21 L CA -0.191 54.635 54.840 -0.024 0.000 0.826 21 L CB 0.993 43.026 42.059 -0.043 0.000 1.211 21 L HN 0.690 nan 8.230 nan 0.000 0.422 22 E N 1.908 122.160 120.200 0.087 0.000 2.408 22 E HA 0.347 4.696 4.350 -0.000 0.000 0.275 22 E C -1.331 175.396 176.600 0.212 0.000 0.935 22 E CA -1.109 55.378 56.400 0.144 0.000 0.775 22 E CB 1.994 31.814 29.700 0.199 0.000 1.277 22 E HN 0.299 nan 8.360 nan 0.000 0.455 23 N N 0.696 119.505 118.700 0.182 0.000 2.514 23 N HA 0.203 4.943 4.740 -0.000 0.000 0.277 23 N C -1.779 173.904 175.510 0.288 0.000 1.126 23 N CA 0.110 53.281 53.050 0.202 0.000 0.978 23 N CB 0.493 39.048 38.487 0.113 0.000 1.106 23 N HN 0.438 nan 8.380 nan 0.000 0.461 24 Y N 1.894 122.227 120.300 0.055 0.000 2.587 24 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 24 Y C -1.795 174.136 175.900 0.052 0.000 1.065 24 Y CA -2.425 55.708 58.100 0.054 0.000 1.126 24 Y CB 1.853 40.354 38.460 0.068 0.000 1.279 24 Y HN 0.538 nan 8.280 nan 0.000 0.489 25 P HA 0.125 nan 4.420 nan 0.000 0.272 25 P C -0.917 176.448 177.300 0.109 0.000 1.240 25 P CA 0.018 63.163 63.100 0.075 0.000 0.791 25 P CB 0.644 32.359 31.700 0.025 0.000 0.978 26 I N 2.883 123.476 120.570 0.038 0.000 2.337 26 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 26 I C -1.816 174.300 176.117 -0.002 0.000 1.046 26 I CA -2.005 59.298 61.300 0.005 0.000 1.324 26 I CB 0.532 38.443 38.000 -0.149 0.000 1.409 26 I HN 0.215 nan 8.210 nan 0.000 0.494 27 P HA 0.019 nan 4.420 nan 0.000 0.266 27 P C -0.687 176.593 177.300 -0.033 0.000 1.193 27 P CA -0.038 63.065 63.100 0.005 0.000 0.770 27 P CB 0.516 32.220 31.700 0.007 0.000 0.836 28 E N 3.323 123.496 120.200 -0.044 0.000 2.155 28 E HA 0.306 4.656 4.350 -0.000 0.000 0.264 28 E C -2.390 174.173 176.600 -0.062 0.000 0.886 28 E CA -2.806 53.563 56.400 -0.052 0.000 0.752 28 E CB 0.458 30.130 29.700 -0.047 0.000 1.133 28 E HN 0.257 nan 8.360 nan 0.000 0.414 29 P HA 0.171 nan 4.420 nan 0.000 0.271 29 P C 0.214 177.474 177.300 -0.067 0.000 1.220 29 P CA -0.206 62.850 63.100 -0.073 0.000 0.768 29 P CB 1.173 32.837 31.700 -0.059 0.000 0.848 30 G N 3.684 112.436 108.800 -0.079 0.000 2.611 30 G HA2 0.194 4.154 3.960 -0.000 0.000 0.273 30 G HA3 0.194 4.154 3.960 -0.000 0.000 0.273 30 G C -1.577 173.289 174.900 -0.056 0.000 1.305 30 G CA -1.143 43.917 45.100 -0.067 0.000 1.010 30 G HN 0.268 nan 8.290 nan 0.000 0.509 31 P HA -0.073 nan 4.420 nan 0.000 0.217 31 P C 0.760 178.039 177.300 -0.035 0.000 1.148 31 P CA 1.210 64.288 63.100 -0.037 0.000 0.828 31 P CB 0.128 31.809 31.700 -0.031 0.000 0.783 32 N N -1.185 117.488 118.700 -0.044 0.000 2.328 32 N HA 0.122 4.862 4.740 -0.000 0.000 0.247 32 N C -0.190 175.289 175.510 -0.052 0.000 1.165 32 N CA -0.007 53.020 53.050 -0.038 0.000 0.873 32 N CB 0.326 38.790 38.487 -0.038 0.000 1.125 32 N HN 0.236 nan 8.380 nan 0.000 0.513 33 E N -0.249 119.912 120.200 -0.065 0.000 2.339 33 E HA 0.621 4.971 4.350 -0.000 0.000 0.262 33 E C -0.834 175.729 176.600 -0.062 0.000 0.934 33 E CA -1.247 55.103 56.400 -0.083 0.000 0.802 33 E CB 2.388 32.014 29.700 -0.123 0.000 1.275 33 E HN -0.057 nan 8.360 nan 0.000 0.427 34 V N -0.965 118.917 119.914 -0.053 0.000 2.876 34 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 34 V C -1.134 174.951 176.094 -0.015 0.000 1.085 34 V CA -1.135 61.146 62.300 -0.031 0.000 0.945 34 V CB 1.598 33.405 31.823 -0.027 0.000 1.017 34 V HN 0.508 nan 8.190 nan 0.000 0.428 35 L N 4.277 125.507 121.223 0.012 0.000 2.282 35 L HA 0.704 5.044 4.340 -0.000 0.000 0.288 35 L C -0.960 175.983 176.870 0.122 0.000 1.033 35 L CA -0.223 54.651 54.840 0.055 0.000 0.807 35 L CB 1.114 43.207 42.059 0.056 0.000 1.209 35 L HN 0.652 nan 8.230 nan 0.000 0.423 36 L N 5.109 126.432 121.223 0.168 0.000 2.346 36 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 36 L C 0.054 177.018 176.870 0.157 0.000 1.006 36 L CA -0.426 54.517 54.840 0.171 0.000 0.817 36 L CB 1.378 43.540 42.059 0.172 0.000 1.272 36 L HN 0.669 nan 8.230 nan 0.000 0.421 37 R N 3.277 123.820 120.500 0.072 0.000 2.235 37 R HA 0.327 4.667 4.340 -0.000 0.000 0.338 37 R C -0.301 175.898 176.300 -0.168 0.000 1.087 37 R CA -0.714 55.264 56.100 -0.203 0.000 0.948 37 R CB 0.492 30.727 30.300 -0.108 0.000 1.099 37 R HN 0.454 nan 8.270 nan 0.000 0.483 38 M N 3.701 123.172 119.600 -0.215 0.000 2.251 38 M HA -0.045 4.435 4.480 -0.000 0.000 0.343 38 M C 0.928 177.120 176.300 -0.180 0.000 1.245 38 M CA 0.834 56.053 55.300 -0.135 0.000 1.061 38 M CB 0.308 32.824 32.600 -0.140 0.000 1.723 38 M HN 0.697 nan 8.290 nan 0.000 0.449 39 H N 0.974 119.900 119.070 -0.239 0.000 2.249 39 H HA 0.326 4.882 4.556 -0.000 0.000 0.261 39 H C -0.421 174.763 175.328 -0.239 0.000 0.976 39 H CA 0.419 56.242 56.048 -0.376 0.000 1.322 39 H CB 0.952 30.215 29.762 -0.833 0.000 1.418 39 H HN 0.576 nan 8.280 nan 0.000 0.561 40 S N 1.007 116.785 115.700 0.129 0.000 2.502 40 S HA 0.557 5.027 4.470 -0.000 0.000 0.304 40 S C -0.969 173.660 174.600 0.048 0.000 1.097 40 S CA -0.646 57.624 58.200 0.116 0.000 1.045 40 S CB 2.632 65.972 63.200 0.232 0.000 1.019 40 S HN 0.173 nan 8.310 nan 0.000 0.481 41 V N 2.414 122.331 119.914 0.006 0.000 2.488 41 V HA 0.617 4.737 4.120 -0.000 0.000 0.293 41 V C 0.577 176.651 176.094 -0.033 0.000 1.027 41 V CA -0.719 61.562 62.300 -0.032 0.000 0.862 41 V CB 1.579 33.359 31.823 -0.071 0.000 1.008 41 V HN 0.945 nan 8.190 nan 0.000 0.428 42 G N 4.347 113.119 108.800 -0.046 0.000 2.476 42 G HA2 0.746 4.706 3.960 -0.000 0.000 0.286 42 G HA3 0.746 4.706 3.960 -0.000 0.000 0.286 42 G C -0.457 174.368 174.900 -0.125 0.000 1.177 42 G CA -0.505 44.568 45.100 -0.045 0.000 0.870 42 G HN 0.908 nan 8.290 nan 0.000 0.528 43 I N -1.477 119.022 120.570 -0.118 0.000 2.740 43 I HA 0.817 4.987 4.170 -0.000 0.000 0.303 43 I C 0.107 176.141 176.117 -0.139 0.000 1.044 43 I CA -1.144 60.025 61.300 -0.219 0.000 1.064 43 I CB 1.907 39.660 38.000 -0.411 0.000 1.249 43 I HN 0.691 nan 8.210 nan 0.000 0.433 44 C N 1.399 120.604 119.300 -0.157 0.000 3.307 44 C HA 0.752 5.212 4.460 -0.000 0.000 0.350 44 C C 1.741 176.611 174.990 -0.199 0.000 1.549 44 C CA 0.214 59.231 59.018 -0.002 0.000 1.396 44 C CB 0.932 28.768 27.740 0.160 0.000 1.970 44 C HN 1.081 nan 8.230 nan 0.000 0.441 45 G N 0.864 109.707 108.800 0.070 0.000 2.475 45 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 45 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 45 G C 1.585 176.524 174.900 0.064 0.000 1.125 45 G CA 1.860 47.009 45.100 0.082 0.000 0.755 45 G HN 1.434 nan 8.290 nan 0.000 0.565 46 S N 0.509 116.258 115.700 0.082 0.000 2.402 46 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 46 S C 1.768 176.465 174.600 0.161 0.000 1.021 46 S CA 1.521 59.738 58.200 0.028 0.000 0.974 46 S CB -0.183 63.037 63.200 0.033 0.000 0.800 46 S HN 0.353 nan 8.310 nan 0.000 0.484 47 D N 1.612 122.159 120.400 0.245 0.000 2.097 47 D HA -0.018 4.621 4.640 -0.000 0.000 0.197 47 D C 2.215 178.780 176.300 0.441 0.000 0.984 47 D CA 1.236 55.457 54.000 0.368 0.000 0.826 47 D CB -0.438 40.508 40.800 0.243 0.000 0.973 47 D HN 0.343 nan 8.370 nan 0.000 0.460 48 V N 1.384 121.415 119.914 0.195 0.000 2.407 48 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 48 V C 2.416 178.752 176.094 0.404 0.000 1.055 48 V CA 1.448 63.968 62.300 0.367 0.000 1.049 48 V CB -0.607 31.150 31.823 -0.110 0.000 0.662 48 V HN 0.312 nan 8.190 nan 0.000 0.455 49 H N -0.764 118.410 119.070 0.173 0.000 2.321 49 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 49 H C 2.334 177.779 175.328 0.195 0.000 1.087 49 H CA 2.166 58.315 56.048 0.167 0.000 1.319 49 H CB -0.278 29.466 29.762 -0.031 0.000 1.379 49 H HN 0.536 nan 8.280 nan 0.000 0.501 50 Y N -1.251 119.314 120.300 0.442 0.000 2.274 50 Y HA -0.268 4.282 4.550 -0.000 0.000 0.290 50 Y C 2.586 178.669 175.900 0.304 0.000 1.145 50 Y CA 0.863 59.163 58.100 0.334 0.000 1.203 50 Y CB -0.309 38.293 38.460 0.237 0.000 0.984 50 Y HN 0.327 nan 8.280 nan 0.000 0.533 51 W N 1.596 123.050 121.300 0.257 0.000 2.381 51 W HA -0.125 4.535 4.660 -0.000 0.000 0.301 51 W C 1.727 178.254 176.519 0.013 0.000 1.205 51 W CA 1.724 59.128 57.345 0.100 0.000 1.285 51 W CB -0.436 29.063 29.460 0.064 0.000 1.133 51 W HN 0.066 nan 8.180 nan 0.000 0.521 52 E N -1.477 118.548 120.200 -0.291 0.000 2.076 52 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 52 E C 1.424 177.581 176.600 -0.738 0.000 0.979 52 E CA 1.511 57.428 56.400 -0.805 0.000 0.807 52 E CB -0.399 28.716 29.700 -0.976 0.000 0.761 52 E HN 0.374 nan 8.360 nan 0.000 0.454 53 Y N -1.092 119.153 120.300 -0.092 0.000 2.500 53 Y HA 0.340 4.890 4.550 -0.000 0.000 0.246 53 Y C 1.309 177.281 175.900 0.120 0.000 1.146 53 Y CA 0.042 58.140 58.100 -0.002 0.000 1.230 53 Y CB 1.097 39.559 38.460 0.003 0.000 1.214 53 Y HN 0.063 nan 8.280 nan 0.000 0.526 54 G N 1.891 110.871 108.800 0.301 0.000 2.233 54 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.270 54 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.270 54 G C 0.204 175.343 174.900 0.400 0.000 1.011 54 G CA 0.803 46.092 45.100 0.315 0.000 0.762 54 G HN 0.575 nan 8.290 nan 0.000 0.511 55 R N -2.032 118.770 120.500 0.504 0.000 2.829 55 R HA 0.660 5.000 4.340 -0.000 0.000 0.283 55 R C -1.597 174.815 176.300 0.186 0.000 1.013 55 R CA -1.229 55.138 56.100 0.446 0.000 0.848 55 R CB 0.683 31.148 30.300 0.273 0.000 1.291 55 R HN 0.385 nan 8.270 nan 0.000 0.496 56 I N 1.881 122.499 120.570 0.079 0.000 2.563 56 I HA 0.420 4.590 4.170 -0.000 0.000 0.281 56 I C 0.613 176.706 176.117 -0.039 0.000 1.110 56 I CA 0.135 61.286 61.300 -0.248 0.000 1.073 56 I CB 1.447 39.170 38.000 -0.460 0.000 1.215 56 I HN 1.152 nan 8.210 nan 0.000 0.460 57 G N 5.774 114.512 108.800 -0.103 0.000 2.556 57 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.283 57 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.283 57 G C 0.631 175.464 174.900 -0.112 0.000 1.177 57 G CA 0.539 45.567 45.100 -0.121 0.000 0.978 57 G HN 0.577 nan 8.290 nan 0.000 0.554 58 N N 0.553 119.103 118.700 -0.250 0.000 2.463 58 N HA 0.082 4.822 4.740 -0.000 0.000 0.181 58 N C 0.713 176.132 175.510 -0.152 0.000 1.078 58 N CA 0.450 53.360 53.050 -0.233 0.000 0.902 58 N CB -0.057 38.234 38.487 -0.326 0.000 0.970 58 N HN 0.402 nan 8.380 nan 0.000 0.451 59 F N 1.868 121.848 119.950 0.051 0.000 2.468 59 F HA 0.184 4.711 4.527 -0.000 0.000 0.356 59 F C 0.695 176.605 175.800 0.183 0.000 1.167 59 F CA -0.941 57.125 58.000 0.109 0.000 1.135 59 F CB -0.042 39.069 39.000 0.185 0.000 1.197 59 F HN -0.093 nan 8.300 nan 0.000 0.569 60 I N 1.805 122.535 120.570 0.266 0.000 2.569 60 I HA 0.548 4.718 4.170 -0.000 0.000 0.296 60 I C -0.916 175.281 176.117 0.133 0.000 1.028 60 I CA -0.896 60.533 61.300 0.215 0.000 1.082 60 I CB 1.675 39.758 38.000 0.139 0.000 1.264 60 I HN 0.067 nan 8.210 nan 0.000 0.429 61 V N 7.143 127.130 119.914 0.122 0.000 2.415 61 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 61 V C 0.974 177.099 176.094 0.053 0.000 1.042 61 V CA -0.021 62.305 62.300 0.043 0.000 1.000 61 V CB -0.043 31.808 31.823 0.046 0.000 1.015 61 V HN 0.829 nan 8.190 nan 0.000 0.478 62 K N 3.843 124.263 120.400 0.033 0.000 2.354 62 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 62 K C 0.405 177.018 176.600 0.021 0.000 1.038 62 K CA 0.176 56.483 56.287 0.034 0.000 1.052 62 K CB 0.377 32.897 32.500 0.034 0.000 0.861 62 K HN 0.788 nan 8.250 nan 0.000 0.535 63 K N 0.013 120.415 120.400 0.003 0.000 2.575 63 K HA 0.362 4.682 4.320 -0.000 0.000 0.279 63 K C -3.266 173.299 176.600 -0.059 0.000 0.969 63 K CA -2.097 54.180 56.287 -0.016 0.000 0.868 63 K CB 1.106 33.603 32.500 -0.006 0.000 1.457 63 K HN -0.363 nan 8.250 nan 0.000 0.426 64 P HA -0.100 nan 4.420 nan 0.000 0.259 64 P C -0.995 176.241 177.300 -0.108 0.000 1.163 64 P CA 0.444 63.384 63.100 -0.268 0.000 0.760 64 P CB 0.299 31.704 31.700 -0.492 0.000 0.762 65 M N 3.731 123.271 119.600 -0.100 0.000 2.326 65 M HA 0.324 4.804 4.480 -0.000 0.000 0.306 65 M C -1.230 175.022 176.300 -0.080 0.000 1.054 65 M CA -1.049 54.210 55.300 -0.069 0.000 0.922 65 M CB 1.721 34.255 32.600 -0.110 0.000 1.632 65 M HN -0.111 nan 8.290 nan 0.000 0.436 66 V N 5.803 125.662 119.914 -0.092 0.000 2.555 66 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 66 V C 0.430 176.468 176.094 -0.093 0.000 1.044 66 V CA -0.192 62.019 62.300 -0.148 0.000 1.026 66 V CB 0.815 32.501 31.823 -0.229 0.000 0.981 66 V HN 0.817 nan 8.190 nan 0.000 0.480 67 L N 3.353 124.533 121.223 -0.072 0.000 2.488 67 L HA 0.842 5.182 4.340 -0.000 0.000 0.249 67 L C 0.765 177.636 176.870 0.000 0.000 1.151 67 L CA -0.037 54.811 54.840 0.013 0.000 0.806 67 L CB 0.787 42.893 42.059 0.078 0.000 1.261 67 L HN 0.906 nan 8.230 nan 0.000 0.484 68 G N 0.288 109.132 108.800 0.074 0.000 3.209 68 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.686 68 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.686 68 G C -0.410 174.479 174.900 -0.018 0.000 1.065 68 G CA -0.055 45.029 45.100 -0.026 0.000 0.812 68 G HN 1.109 nan 8.290 nan 0.000 0.573 69 H N -0.243 118.786 119.070 -0.069 0.000 3.770 69 H HA 0.194 4.750 4.556 -0.000 0.000 0.264 69 H C -0.048 175.263 175.328 -0.029 0.000 1.164 69 H CA 0.395 56.376 56.048 -0.111 0.000 1.158 69 H CB 0.666 30.390 29.762 -0.065 0.000 1.653 69 H HN 0.554 nan 8.280 nan 0.000 0.795 70 E N 1.889 121.944 120.200 -0.241 0.000 2.267 70 E HA 0.678 5.028 4.350 -0.000 0.000 0.241 70 E C -0.718 175.866 176.600 -0.028 0.000 0.950 70 E CA -0.469 55.893 56.400 -0.063 0.000 0.776 70 E CB 1.690 31.321 29.700 -0.116 0.000 1.207 70 E HN 0.460 nan 8.360 nan 0.000 0.436 71 A N 1.770 124.605 122.820 0.025 0.000 2.552 71 A HA 0.858 5.178 4.320 -0.000 0.000 0.288 71 A C -0.744 176.907 177.584 0.112 0.000 1.193 71 A CA -0.688 51.369 52.037 0.033 0.000 0.713 71 A CB 1.817 20.788 19.000 -0.049 0.000 1.305 71 A HN 0.426 nan 8.150 nan 0.000 0.424 72 S N -1.505 114.275 115.700 0.134 0.000 2.607 72 S HA 0.946 5.416 4.470 -0.000 0.000 0.273 72 S C -0.212 174.522 174.600 0.223 0.000 1.148 72 S CA -0.032 58.298 58.200 0.217 0.000 0.833 72 S CB 1.364 64.734 63.200 0.285 0.000 1.130 72 S HN 2.503 nan 8.310 nan 0.000 0.470 73 G N -0.029 108.941 108.800 0.284 0.000 2.490 73 G HA2 0.606 4.566 3.960 -0.000 0.000 0.308 73 G HA3 0.606 4.566 3.960 -0.000 0.000 0.308 73 G C -1.620 173.470 174.900 0.316 0.000 1.286 73 G CA -0.537 44.694 45.100 0.218 0.000 0.825 73 G HN 0.886 nan 8.290 nan 0.000 0.479 74 T N 0.492 115.169 114.554 0.204 0.000 2.807 74 T HA 0.526 4.876 4.350 -0.000 0.000 0.279 74 T C 0.062 174.845 174.700 0.139 0.000 0.993 74 T CA -0.320 61.903 62.100 0.204 0.000 0.970 74 T CB 1.803 70.787 68.868 0.194 0.000 0.950 74 T HN 0.510 nan 8.240 nan 0.000 0.441 75 V N 3.479 123.460 119.914 0.112 0.000 2.529 75 V HA 0.073 4.193 4.120 -0.000 0.000 0.292 75 V C 1.379 177.527 176.094 0.090 0.000 1.028 75 V CA 0.358 62.707 62.300 0.082 0.000 1.074 75 V CB 0.709 32.553 31.823 0.034 0.000 0.958 75 V HN 0.945 nan 8.190 nan 0.000 0.481 76 E N 4.170 124.435 120.200 0.109 0.000 2.162 76 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 76 E C 0.690 177.329 176.600 0.065 0.000 0.953 76 E CA 0.672 57.145 56.400 0.121 0.000 0.849 76 E CB 0.411 30.241 29.700 0.217 0.000 0.810 76 E HN 0.668 nan 8.360 nan 0.000 0.470 77 K N -0.300 120.126 120.400 0.044 0.000 2.551 77 K HA 0.427 4.746 4.320 -0.000 0.000 0.269 77 K C -1.621 174.976 176.600 -0.005 0.000 0.949 77 K CA -0.778 55.515 56.287 0.010 0.000 0.849 77 K CB 2.003 34.501 32.500 -0.004 0.000 1.411 77 K HN -0.028 nan 8.250 nan 0.000 0.432 78 V N -0.421 119.482 119.914 -0.019 0.000 2.864 78 V HA 0.823 4.943 4.120 -0.000 0.000 0.314 78 V C 0.247 176.322 176.094 -0.033 0.000 1.073 78 V CA -0.586 61.694 62.300 -0.033 0.000 0.956 78 V CB 1.459 33.254 31.823 -0.046 0.000 1.023 78 V HN 0.823 nan 8.190 nan 0.000 0.435 79 G N 1.583 110.361 108.800 -0.037 0.000 2.606 79 G HA2 0.374 4.333 3.960 -0.000 0.000 0.252 79 G HA3 0.374 4.333 3.960 -0.000 0.000 0.252 79 G C 1.049 175.933 174.900 -0.027 0.000 1.206 79 G CA 0.159 45.239 45.100 -0.034 0.000 0.861 79 G HN 1.614 nan 8.290 nan 0.000 0.561 80 S N -0.266 115.420 115.700 -0.024 0.000 2.420 80 S HA -0.142 4.328 4.470 -0.000 0.000 0.237 80 S C 1.931 176.523 174.600 -0.014 0.000 1.023 80 S CA 1.622 59.811 58.200 -0.019 0.000 0.991 80 S CB -0.113 63.075 63.200 -0.019 0.000 0.792 80 S HN 0.347 nan 8.310 nan 0.000 0.488 81 S N 0.559 116.250 115.700 -0.014 0.000 2.556 81 S HA 0.312 4.782 4.470 -0.000 0.000 0.216 81 S C 0.260 174.864 174.600 0.006 0.000 0.970 81 S CA -0.319 57.877 58.200 -0.007 0.000 0.912 81 S CB 0.181 63.374 63.200 -0.012 0.000 0.790 81 S HN 0.354 nan 8.310 nan 0.000 0.504 82 V N 2.910 122.826 119.914 0.004 0.000 2.488 82 V HA 0.207 4.327 4.120 -0.000 0.000 0.277 82 V C 0.742 176.851 176.094 0.025 0.000 1.046 82 V CA 0.258 62.571 62.300 0.022 0.000 0.986 82 V CB 1.133 32.937 31.823 -0.032 0.000 0.989 82 V HN 0.329 nan 8.190 nan 0.000 0.475 83 K N 2.345 122.799 120.400 0.090 0.000 2.424 83 K HA 0.102 4.422 4.320 -0.000 0.000 0.198 83 K C 1.556 178.207 176.600 0.084 0.000 1.190 83 K CA 0.040 56.367 56.287 0.067 0.000 0.935 83 K CB 0.183 32.718 32.500 0.058 0.000 1.087 83 K HN 0.894 nan 8.250 nan 0.000 0.524 84 H N 0.869 119.915 119.070 -0.041 0.000 2.547 84 H HA 0.233 4.789 4.556 -0.000 0.000 0.266 84 H C 0.040 175.348 175.328 -0.033 0.000 0.988 84 H CA 0.138 56.163 56.048 -0.040 0.000 1.147 84 H CB -0.087 29.640 29.762 -0.058 0.000 1.365 84 H HN 0.007 nan 8.280 nan 0.000 0.589 85 L N 1.651 122.654 121.223 -0.368 0.000 2.431 85 L HA 0.415 4.755 4.340 -0.000 0.000 0.266 85 L C -0.617 176.166 176.870 -0.145 0.000 0.978 85 L CA -0.988 53.674 54.840 -0.297 0.000 0.822 85 L CB 2.687 44.483 42.059 -0.438 0.000 1.310 85 L HN 0.131 nan 8.230 nan 0.000 0.409 86 K N 1.360 121.711 120.400 -0.082 0.000 2.444 86 K HA 0.732 5.052 4.320 -0.000 0.000 0.252 86 K C -2.982 173.607 176.600 -0.018 0.000 0.993 86 K CA -2.174 54.088 56.287 -0.042 0.000 0.847 86 K CB 1.928 34.413 32.500 -0.024 0.000 1.340 86 K HN 0.051 nan 8.250 nan 0.000 0.446 87 P HA -0.027 nan 4.420 nan 0.000 0.264 87 P C 0.505 177.822 177.300 0.028 0.000 1.183 87 P CA 1.622 64.733 63.100 0.019 0.000 0.763 87 P CB 0.511 32.223 31.700 0.020 0.000 0.807 88 G N 1.954 110.783 108.800 0.049 0.000 2.234 88 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.235 88 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.235 88 G C -0.062 174.872 174.900 0.058 0.000 0.997 88 G CA -0.351 44.784 45.100 0.059 0.000 0.623 88 G HN 0.508 nan 8.290 nan 0.000 0.514 89 D N 1.440 121.862 120.400 0.038 0.000 2.424 89 D HA 0.378 5.018 4.640 -0.000 0.000 0.244 89 D C 1.017 177.352 176.300 0.058 0.000 1.134 89 D CA 0.225 54.241 54.000 0.026 0.000 0.881 89 D CB 0.500 41.299 40.800 -0.002 0.000 1.191 89 D HN 0.429 nan 8.370 nan 0.000 0.445 90 R N 0.915 121.430 120.500 0.026 0.000 2.308 90 R HA 0.478 4.818 4.340 -0.000 0.000 0.305 90 R C -0.136 176.183 176.300 0.031 0.000 1.053 90 R CA -0.685 55.429 56.100 0.024 0.000 0.957 90 R CB 1.060 31.207 30.300 -0.255 0.000 1.022 90 R HN 0.265 nan 8.270 nan 0.000 0.461 91 V N -1.157 118.827 119.914 0.117 0.000 3.049 91 V HA 0.873 4.993 4.120 -0.000 0.000 0.309 91 V C -0.618 175.596 176.094 0.200 0.000 1.148 91 V CA -1.275 61.109 62.300 0.141 0.000 0.990 91 V CB 2.006 33.909 31.823 0.132 0.000 1.039 91 V HN 0.820 nan 8.190 nan 0.000 0.430 92 A N 3.436 126.418 122.820 0.270 0.000 2.306 92 A HA 0.897 5.217 4.320 -0.000 0.000 0.314 92 A C -0.445 177.382 177.584 0.404 0.000 1.164 92 A CA -0.698 51.554 52.037 0.357 0.000 0.822 92 A CB 0.542 19.799 19.000 0.429 0.000 1.130 92 A HN 0.922 nan 8.150 nan 0.000 0.496 93 I N 1.579 122.343 120.570 0.324 0.000 2.362 93 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 93 I C 0.212 176.319 176.117 -0.017 0.000 0.994 93 I CA -0.174 61.199 61.300 0.122 0.000 1.158 93 I CB 1.695 39.678 38.000 -0.029 0.000 1.315 93 I HN 0.802 nan 8.210 nan 0.000 0.451 94 E N 9.132 129.117 120.200 -0.358 0.000 2.089 94 E HA 0.229 4.579 4.350 -0.000 0.000 0.284 94 E C -1.634 174.832 176.600 -0.223 0.000 1.023 94 E CA -1.833 54.035 56.400 -0.886 0.000 0.819 94 E CB 1.124 30.119 29.700 -1.176 0.000 1.076 94 E HN 0.348 nan 8.360 nan 0.000 0.396 95 P HA -0.089 nan 4.420 nan 0.000 0.221 95 P C 0.394 177.471 177.300 -0.373 0.000 1.145 95 P CA 0.573 63.450 63.100 -0.371 0.000 0.795 95 P CB 0.208 31.475 31.700 -0.721 0.000 0.775 96 G N 0.222 108.922 108.800 -0.167 0.000 2.404 96 G HA2 0.505 4.465 3.960 -0.000 0.000 0.316 96 G HA3 0.505 4.465 3.960 -0.000 0.000 0.316 96 G C -0.670 174.036 174.900 -0.323 0.000 1.074 96 G CA -0.188 44.935 45.100 0.039 0.000 0.989 96 G HN 0.296 nan 8.290 nan 0.000 0.430 97 A N 5.068 127.692 122.820 -0.326 0.000 2.311 97 A HA 0.811 5.131 4.320 -0.000 0.000 0.306 97 A C -2.626 174.764 177.584 -0.323 0.000 1.189 97 A CA -1.579 49.961 52.037 -0.829 0.000 0.791 97 A CB 1.671 20.240 19.000 -0.718 0.000 1.172 97 A HN 0.459 nan 8.150 nan 0.000 0.481 98 P HA 0.155 nan 4.420 nan 0.000 0.265 98 P C 0.497 177.794 177.300 -0.004 0.000 1.193 98 P CA 0.053 63.139 63.100 -0.024 0.000 0.765 98 P CB 0.625 32.358 31.700 0.055 0.000 0.823 99 R N 1.479 122.007 120.500 0.046 0.000 2.223 99 R HA 0.049 4.389 4.340 -0.000 0.000 0.198 99 R C 0.554 176.878 176.300 0.040 0.000 0.984 99 R CA 0.712 56.831 56.100 0.033 0.000 1.018 99 R CB 0.311 30.645 30.300 0.057 0.000 0.945 99 R HN 0.654 nan 8.270 nan 0.000 0.479 100 E N -0.576 119.663 120.200 0.066 0.000 2.356 100 E HA 0.151 4.501 4.350 -0.000 0.000 0.275 100 E C -1.295 175.359 176.600 0.091 0.000 0.904 100 E CA -0.893 55.548 56.400 0.068 0.000 0.757 100 E CB 0.920 30.661 29.700 0.068 0.000 1.232 100 E HN -0.258 nan 8.360 nan 0.000 0.442 101 N N 2.433 121.179 118.700 0.075 0.000 3.178 101 N HA 0.036 4.776 4.740 -0.000 0.000 0.300 101 N C -1.114 174.447 175.510 0.085 0.000 1.242 101 N CA -0.125 52.976 53.050 0.086 0.000 1.192 101 N CB -0.226 38.297 38.487 0.060 0.000 1.463 101 N HN 0.541 nan 8.380 nan 0.000 0.539 102 D N -0.663 119.807 120.400 0.117 0.000 2.414 102 D HA 0.058 4.698 4.640 -0.000 0.000 0.259 102 D C 1.003 177.333 176.300 0.051 0.000 1.269 102 D CA -0.227 53.831 54.000 0.097 0.000 1.028 102 D CB 0.571 41.473 40.800 0.171 0.000 1.093 102 D HN 0.029 nan 8.370 nan 0.000 0.545 103 E N -0.545 119.609 120.200 -0.077 0.000 2.204 103 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 103 E C 1.942 178.429 176.600 -0.188 0.000 0.990 103 E CA 0.848 57.135 56.400 -0.189 0.000 0.821 103 E CB -0.538 28.956 29.700 -0.345 0.000 0.750 103 E HN 0.544 nan 8.360 nan 0.000 0.477 104 F N 0.370 120.371 119.950 0.086 0.000 2.186 104 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 104 F C 2.575 178.462 175.800 0.146 0.000 1.090 104 F CA 0.743 58.806 58.000 0.103 0.000 1.307 104 F CB -0.448 38.614 39.000 0.104 0.000 1.019 104 F HN 0.044 nan 8.300 nan 0.000 0.489 105 C N 0.243 119.735 119.300 0.320 0.000 2.466 105 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 105 C C 2.600 177.720 174.990 0.217 0.000 1.288 105 C CA 0.677 59.878 59.018 0.306 0.000 1.722 105 C CB -0.835 27.057 27.740 0.253 0.000 2.017 105 C HN 0.394 nan 8.230 nan 0.000 0.488 106 K N 1.525 122.006 120.400 0.136 0.000 2.097 106 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 106 K C 1.821 178.475 176.600 0.090 0.000 1.049 106 K CA 1.518 57.859 56.287 0.091 0.000 0.933 106 K CB -0.288 32.238 32.500 0.044 0.000 0.717 106 K HN 0.668 nan 8.250 nan 0.000 0.442 107 M N -1.625 118.029 119.600 0.089 0.000 2.618 107 M HA 0.215 4.695 4.480 -0.000 0.000 0.240 107 M C 0.792 177.167 176.300 0.126 0.000 1.123 107 M CA 1.239 56.590 55.300 0.084 0.000 1.060 107 M CB 0.292 32.925 32.600 0.055 0.000 1.535 107 M HN 0.180 nan 8.290 nan 0.000 0.507 108 G N 1.911 110.814 108.800 0.172 0.000 2.141 108 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 108 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 108 G C 0.120 175.125 174.900 0.175 0.000 0.982 108 G CA 0.000 45.218 45.100 0.196 0.000 0.662 108 G HN 0.604 nan 8.290 nan 0.000 0.527 109 R N 0.114 120.728 120.500 0.189 0.000 3.026 109 R HA 0.334 4.674 4.340 -0.000 0.000 0.317 109 R C 1.510 177.896 176.300 0.144 0.000 1.278 109 R CA -0.193 55.976 56.100 0.115 0.000 1.407 109 R CB -0.261 30.149 30.300 0.182 0.000 1.368 109 R HN 0.562 nan 8.270 nan 0.000 0.612 110 Y N 0.215 120.655 120.300 0.233 0.000 2.384 110 Y HA -0.224 4.326 4.550 -0.000 0.000 0.289 110 Y C 1.787 177.784 175.900 0.163 0.000 1.152 110 Y CA 1.127 59.359 58.100 0.220 0.000 1.258 110 Y CB -0.561 38.045 38.460 0.244 0.000 0.979 110 Y HN 0.195 nan 8.280 nan 0.000 0.549 111 N N 1.713 120.358 118.700 -0.091 0.000 2.364 111 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 111 N C 1.174 176.752 175.510 0.114 0.000 1.022 111 N CA 1.550 54.599 53.050 -0.002 0.000 0.883 111 N CB -0.745 37.623 38.487 -0.197 0.000 0.965 111 N HN 0.562 nan 8.380 nan 0.000 0.438 112 L N 0.256 121.496 121.223 0.028 0.000 2.592 112 L HA 0.145 4.485 4.340 -0.000 0.000 0.227 112 L C 0.965 177.608 176.870 -0.378 0.000 1.127 112 L CA -0.269 54.456 54.840 -0.191 0.000 0.884 112 L CB -0.169 41.678 42.059 -0.353 0.000 1.065 112 L HN 0.017 nan 8.230 nan 0.000 0.457 113 S N 1.023 116.696 115.700 -0.045 0.000 2.546 113 S HA 0.071 4.541 4.470 -0.000 0.000 0.290 113 S C -1.228 173.377 174.600 0.008 0.000 1.262 113 S CA -1.119 57.117 58.200 0.061 0.000 1.083 113 S CB 0.842 64.169 63.200 0.212 0.000 0.859 113 S HN 0.000 nan 8.310 nan 0.000 0.495 114 P HA -0.090 nan 4.420 nan 0.000 0.216 114 P C 0.906 178.242 177.300 0.059 0.000 1.150 114 P CA 1.092 64.190 63.100 -0.003 0.000 0.843 114 P CB 0.024 31.738 31.700 0.025 0.000 0.787 115 S N -1.714 114.040 115.700 0.090 0.000 2.618 115 S HA 0.165 4.635 4.470 -0.000 0.000 0.242 115 S C 0.478 175.148 174.600 0.116 0.000 0.972 115 S CA -0.655 57.604 58.200 0.098 0.000 1.004 115 S CB -1.273 61.982 63.200 0.093 0.000 0.778 115 S HN 0.049 nan 8.310 nan 0.000 0.459 116 I N 2.072 122.716 120.570 0.124 0.000 2.692 116 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 116 I C -0.122 176.095 176.117 0.166 0.000 1.159 116 I CA -0.814 60.571 61.300 0.142 0.000 1.423 116 I CB 0.526 38.619 38.000 0.155 0.000 1.380 116 I HN 0.386 nan 8.210 nan 0.000 0.580 117 F N 8.330 128.297 119.950 0.028 0.000 2.410 117 F HA 0.426 4.952 4.527 -0.000 0.000 0.348 117 F C -1.319 174.540 175.800 0.098 0.000 1.106 117 F CA -0.346 57.677 58.000 0.039 0.000 1.163 117 F CB 0.779 39.763 39.000 -0.026 0.000 1.129 117 F HN 0.344 nan 8.300 nan 0.000 0.516 118 F N 6.519 125.965 119.950 -0.840 0.000 2.653 118 F HA 0.370 4.897 4.527 -0.000 0.000 0.327 118 F C -0.658 174.706 175.800 -0.727 0.000 1.195 118 F CA -1.052 56.594 58.000 -0.589 0.000 0.993 118 F CB 0.476 39.253 39.000 -0.372 0.000 1.259 118 F HN 0.567 nan 8.300 nan 0.000 0.478 119 C N 5.078 123.895 119.300 -0.804 0.000 2.378 119 C HA 0.352 4.812 4.460 -0.000 0.000 0.395 119 C C 1.417 176.294 174.990 -0.188 0.000 1.476 119 C CA 1.013 59.783 59.018 -0.414 0.000 1.541 119 C CB -0.816 26.747 27.740 -0.294 0.000 2.524 119 C HN 1.359 nan 8.230 nan 0.000 0.595 120 A N 2.925 125.664 122.820 -0.136 0.000 2.945 120 A HA -0.192 4.128 4.320 -0.000 0.000 0.263 120 A C 0.469 177.940 177.584 -0.188 0.000 1.293 120 A CA 1.581 53.567 52.037 -0.084 0.000 0.944 120 A CB -2.156 16.904 19.000 0.099 0.000 1.093 120 A HN 0.911 nan 8.150 nan 0.000 0.786 121 T N 2.919 117.347 114.554 -0.211 0.000 2.788 121 T HA 0.533 4.883 4.350 -0.000 0.000 0.296 121 T C -2.426 172.073 174.700 -0.335 0.000 1.009 121 T CA -0.831 61.063 62.100 -0.343 0.000 0.949 121 T CB 1.807 70.441 68.868 -0.390 0.000 0.946 121 T HN 0.357 nan 8.240 nan 0.000 0.453 122 P HA 0.036 nan 4.420 nan 0.000 0.263 122 P C -2.211 175.054 177.300 -0.058 0.000 1.168 122 P CA -0.769 62.219 63.100 -0.187 0.000 0.759 122 P CB 0.302 31.906 31.700 -0.161 0.000 0.782 123 P HA 0.159 nan 4.420 nan 0.000 0.254 123 P C -0.633 176.655 177.300 -0.020 0.000 1.494 123 P CA 0.088 63.174 63.100 -0.022 0.000 0.961 123 P CB 0.371 32.086 31.700 0.024 0.000 1.493 124 D N 1.081 121.424 120.400 -0.095 0.000 2.280 124 D HA 0.148 4.788 4.640 -0.000 0.000 0.243 124 D C 0.088 176.342 176.300 -0.077 0.000 1.129 124 D CA 0.036 53.972 54.000 -0.106 0.000 0.848 124 D CB 1.082 41.554 40.800 -0.547 0.000 1.107 124 D HN 0.005 nan 8.370 nan 0.000 0.471 125 D N 1.113 121.571 120.400 0.097 0.000 2.424 125 D HA 0.222 4.862 4.640 -0.000 0.000 0.244 125 D C 0.978 177.339 176.300 0.102 0.000 1.134 125 D CA 0.109 54.162 54.000 0.088 0.000 0.881 125 D CB 1.221 42.113 40.800 0.153 0.000 1.191 125 D HN 0.353 nan 8.370 nan 0.000 0.445 126 G N 0.801 109.587 108.800 -0.024 0.000 2.494 126 G HA2 0.114 4.074 3.960 -0.000 0.000 0.270 126 G HA3 0.114 4.074 3.960 -0.000 0.000 0.270 126 G C 0.475 175.218 174.900 -0.262 0.000 1.423 126 G CA -0.588 44.444 45.100 -0.113 0.000 1.055 126 G HN 0.680 nan 8.290 nan 0.000 0.536 127 N N -1.066 117.388 118.700 -0.411 0.000 2.351 127 N HA 0.125 4.865 4.740 -0.000 0.000 0.254 127 N C -0.136 175.216 175.510 -0.264 0.000 1.241 127 N CA -0.305 52.425 53.050 -0.532 0.000 0.883 127 N CB 0.543 38.449 38.487 -0.968 0.000 1.202 127 N HN 0.161 nan 8.380 nan 0.000 0.512 128 L N 2.498 123.613 121.223 -0.179 0.000 2.399 128 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 128 L C -0.253 176.540 176.870 -0.129 0.000 1.236 128 L CA -0.362 54.403 54.840 -0.126 0.000 1.144 128 L CB -0.482 41.529 42.059 -0.080 0.000 1.379 128 L HN 0.555 nan 8.230 nan 0.000 0.414 129 C N -0.376 118.850 119.300 -0.122 0.000 3.254 129 C HA 0.458 4.918 4.460 -0.000 0.000 0.374 129 C C 1.289 176.209 174.990 -0.116 0.000 1.710 129 C CA -0.994 57.964 59.018 -0.100 0.000 1.149 129 C CB 1.728 29.419 27.740 -0.082 0.000 2.019 129 C HN 0.489 nan 8.230 nan 0.000 0.427 130 R N 0.170 120.608 120.500 -0.104 0.000 2.057 130 R HA 0.317 4.657 4.340 -0.000 0.000 0.224 130 R C -0.387 175.580 176.300 -0.554 0.000 1.136 130 R CA 1.254 57.166 56.100 -0.314 0.000 0.968 130 R CB -0.539 29.640 30.300 -0.202 0.000 0.863 130 R HN 0.717 nan 8.270 nan 0.000 0.433 131 F N -0.363 119.622 119.950 0.058 0.000 2.507 131 F HA 0.360 4.887 4.527 -0.000 0.000 0.325 131 F C -0.525 175.367 175.800 0.153 0.000 1.116 131 F CA -1.267 56.784 58.000 0.085 0.000 0.930 131 F CB 1.577 40.611 39.000 0.056 0.000 1.146 131 F HN -0.127 nan 8.300 nan 0.000 0.447 132 Y N 3.654 124.048 120.300 0.157 0.000 2.457 132 Y HA 0.494 5.044 4.550 -0.000 0.000 0.343 132 Y C -1.148 174.815 175.900 0.106 0.000 0.994 132 Y CA -1.472 56.690 58.100 0.103 0.000 1.031 132 Y CB 1.628 40.115 38.460 0.044 0.000 1.246 132 Y HN 0.637 nan 8.280 nan 0.000 0.449 133 K N 3.727 123.777 120.400 -0.582 0.000 2.156 133 K HA 0.656 4.976 4.320 -0.000 0.000 0.254 133 K C -1.813 174.369 176.600 -0.697 0.000 0.950 133 K CA -0.719 55.304 56.287 -0.441 0.000 0.849 133 K CB 2.226 34.571 32.500 -0.259 0.000 1.100 133 K HN 0.835 nan 8.250 nan 0.000 0.434 134 H N 0.040 118.853 119.070 -0.429 0.000 3.037 134 H HA 0.201 4.757 4.556 -0.000 0.000 0.355 134 H C -1.342 173.892 175.328 -0.157 0.000 1.263 134 H CA -0.730 55.138 56.048 -0.301 0.000 1.129 134 H CB 1.706 31.454 29.762 -0.023 0.000 1.861 134 H HN 0.803 nan 8.280 nan 0.000 0.546 135 N N 1.897 120.300 118.700 -0.494 0.000 2.411 135 N HA -0.037 4.703 4.740 -0.000 0.000 0.261 135 N C 0.806 176.287 175.510 -0.048 0.000 1.248 135 N CA 0.802 53.706 53.050 -0.243 0.000 0.885 135 N CB 1.014 39.364 38.487 -0.227 0.000 1.062 135 N HN 0.732 nan 8.380 nan 0.000 0.471 136 A N 4.457 127.265 122.820 -0.021 0.000 1.978 136 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 136 A C 2.099 179.714 177.584 0.052 0.000 1.170 136 A CA 1.835 53.888 52.037 0.026 0.000 0.636 136 A CB -0.611 18.421 19.000 0.053 0.000 0.810 136 A HN 0.821 nan 8.150 nan 0.000 0.448 137 A N -1.759 121.019 122.820 -0.069 0.000 2.067 137 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 137 A C 1.251 178.399 177.584 -0.727 0.000 1.158 137 A CA 0.829 52.641 52.037 -0.375 0.000 0.661 137 A CB -0.528 18.213 19.000 -0.433 0.000 0.801 137 A HN 0.464 nan 8.150 nan 0.000 0.452 138 F N -1.089 118.704 119.950 -0.262 0.000 2.730 138 F HA 0.258 4.785 4.527 -0.000 0.000 0.295 138 F C 0.085 175.784 175.800 -0.169 0.000 1.143 138 F CA -0.489 57.362 58.000 -0.247 0.000 1.367 138 F CB 0.353 39.309 39.000 -0.073 0.000 0.970 138 F HN 0.001 nan 8.300 nan 0.000 0.514 139 C N 0.479 119.651 119.300 -0.214 0.000 2.322 139 C HA 0.526 4.986 4.460 -0.000 0.000 0.324 139 C C -0.634 174.245 174.990 -0.186 0.000 1.249 139 C CA -1.032 57.969 59.018 -0.029 0.000 1.453 139 C CB -0.633 27.135 27.740 0.047 0.000 2.145 139 C HN 0.231 nan 8.230 nan 0.000 0.466 140 Y N 1.471 121.843 120.300 0.121 0.000 2.341 140 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 140 Y C 0.508 176.473 175.900 0.108 0.000 1.014 140 Y CA -0.761 57.421 58.100 0.137 0.000 1.111 140 Y CB 0.830 39.411 38.460 0.203 0.000 1.194 140 Y HN 0.522 nan 8.280 nan 0.000 0.462 141 K N 3.703 124.222 120.400 0.199 0.000 2.412 141 K HA 0.241 4.561 4.320 -0.000 0.000 0.281 141 K C -1.018 175.637 176.600 0.093 0.000 1.027 141 K CA -0.094 56.257 56.287 0.106 0.000 0.989 141 K CB 0.304 32.843 32.500 0.065 0.000 0.935 141 K HN 0.725 nan 8.250 nan 0.000 0.475 142 L N 6.991 128.230 121.223 0.026 0.000 2.292 142 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 142 L C -1.939 174.895 176.870 -0.060 0.000 1.065 142 L CA -2.306 52.516 54.840 -0.029 0.000 0.806 142 L CB 1.229 43.220 42.059 -0.114 0.000 1.175 142 L HN 0.592 nan 8.230 nan 0.000 0.431 143 P HA 0.060 nan 4.420 nan 0.000 0.272 143 P C -0.169 177.079 177.300 -0.087 0.000 1.240 143 P CA -0.354 62.715 63.100 -0.052 0.000 0.791 143 P CB 0.652 32.328 31.700 -0.039 0.000 0.978 144 D N 0.332 120.687 120.400 -0.074 0.000 2.178 144 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 144 D C 1.135 177.381 176.300 -0.090 0.000 0.980 144 D CA 1.223 55.171 54.000 -0.087 0.000 0.842 144 D CB -0.539 40.227 40.800 -0.057 0.000 0.948 144 D HN 0.461 nan 8.370 nan 0.000 0.472 145 N N 0.556 119.213 118.700 -0.071 0.000 2.362 145 N HA -0.036 4.704 4.740 -0.000 0.000 0.204 145 N C -0.603 174.863 175.510 -0.075 0.000 1.166 145 N CA 0.030 53.042 53.050 -0.064 0.000 0.831 145 N CB 0.315 38.775 38.487 -0.045 0.000 1.008 145 N HN -0.087 nan 8.380 nan 0.000 0.472 146 V N 1.261 121.112 119.914 -0.104 0.000 2.444 146 V HA 0.286 4.405 4.120 -0.000 0.000 0.294 146 V C 0.479 176.471 176.094 -0.169 0.000 1.022 146 V CA -0.887 61.346 62.300 -0.112 0.000 0.850 146 V CB 1.357 33.119 31.823 -0.102 0.000 0.992 146 V HN 0.370 nan 8.190 nan 0.000 0.426 147 T N 0.962 115.436 114.554 -0.133 0.000 2.828 147 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 147 T C 1.013 175.618 174.700 -0.157 0.000 1.019 147 T CA 0.044 62.055 62.100 -0.149 0.000 1.031 147 T CB 0.499 69.343 68.868 -0.039 0.000 1.001 147 T HN 0.286 nan 8.240 nan 0.000 0.531 148 F N 0.431 120.294 119.950 -0.146 0.000 2.126 148 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 148 F C 2.778 178.543 175.800 -0.059 0.000 1.096 148 F CA 1.613 59.508 58.000 -0.175 0.000 1.255 148 F CB -0.314 38.399 39.000 -0.479 0.000 0.997 148 F HN 0.706 nan 8.300 nan 0.000 0.479 149 E N -0.144 120.154 120.200 0.163 0.000 2.150 149 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 149 E C 1.993 178.619 176.600 0.044 0.000 0.985 149 E CA 1.026 57.490 56.400 0.106 0.000 0.814 149 E CB -0.185 29.568 29.700 0.088 0.000 0.752 149 E HN 0.550 nan 8.360 nan 0.000 0.466 150 E N 0.075 120.281 120.200 0.010 0.000 2.072 150 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 150 E C 2.203 178.779 176.600 -0.041 0.000 0.985 150 E CA 0.784 57.166 56.400 -0.030 0.000 0.801 150 E CB -0.129 29.540 29.700 -0.052 0.000 0.750 150 E HN 0.278 nan 8.360 nan 0.000 0.452 151 G N 1.152 109.942 108.800 -0.017 0.000 2.422 151 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 151 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 151 G C 1.643 176.569 174.900 0.044 0.000 1.146 151 G CA 0.860 45.965 45.100 0.009 0.000 0.769 151 G HN 0.337 nan 8.290 nan 0.000 0.547 152 A N 0.299 123.158 122.820 0.066 0.000 1.968 152 A HA 0.251 4.571 4.320 -0.000 0.000 0.217 152 A C 2.274 179.864 177.584 0.010 0.000 1.169 152 A CA 0.711 52.787 52.037 0.065 0.000 0.638 152 A CB -0.251 18.792 19.000 0.071 0.000 0.812 152 A HN 0.341 nan 8.150 nan 0.000 0.446 153 L N -0.274 120.935 121.223 -0.023 0.000 2.551 153 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 153 L C 1.959 178.745 176.870 -0.141 0.000 1.153 153 L CA 0.233 55.040 54.840 -0.055 0.000 0.851 153 L CB -0.339 41.693 42.059 -0.044 0.000 0.959 153 L HN 0.384 nan 8.230 nan 0.000 0.451 154 I N -0.458 119.978 120.570 -0.223 0.000 2.361 154 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 154 I C 2.679 178.395 176.117 -0.669 0.000 1.133 154 I CA 0.924 61.922 61.300 -0.502 0.000 1.413 154 I CB -0.206 37.356 38.000 -0.731 0.000 1.073 154 I HN 0.339 nan 8.210 nan 0.000 0.424 155 E N 1.775 121.771 120.200 -0.341 0.000 2.017 155 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 155 E C -0.511 176.052 176.600 -0.061 0.000 0.997 155 E CA 1.828 58.147 56.400 -0.136 0.000 0.804 155 E CB -1.181 28.663 29.700 0.241 0.000 0.757 155 E HN 0.293 nan 8.360 nan 0.000 0.448 156 P HA -0.129 nan 4.420 nan 0.000 0.219 156 P C 1.929 179.224 177.300 -0.007 0.000 1.150 156 P CA 0.812 63.947 63.100 0.059 0.000 0.814 156 P CB -0.140 31.594 31.700 0.057 0.000 0.787 157 L N 0.488 121.648 121.223 -0.106 0.000 2.083 157 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 157 L C 2.319 179.104 176.870 -0.140 0.000 1.083 157 L CA 1.918 56.683 54.840 -0.124 0.000 0.752 157 L CB -1.419 40.530 42.059 -0.184 0.000 0.899 157 L HN -0.150 nan 8.230 nan 0.000 0.433 158 S N -1.400 114.135 115.700 -0.275 0.000 2.423 158 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 158 S C 1.944 176.598 174.600 0.090 0.000 1.014 158 S CA 1.130 59.170 58.200 -0.266 0.000 0.965 158 S CB -0.293 62.440 63.200 -0.780 0.000 0.785 158 S HN 0.349 nan 8.310 nan 0.000 0.495 159 V N 1.459 121.486 119.914 0.189 0.000 2.427 159 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 159 V C 2.554 178.760 176.094 0.187 0.000 1.051 159 V CA 1.925 64.399 62.300 0.291 0.000 1.048 159 V CB -1.281 30.680 31.823 0.230 0.000 0.666 159 V HN 0.579 nan 8.190 nan 0.000 0.456 160 G N -0.384 108.477 108.800 0.102 0.000 2.403 160 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 160 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 160 G C 1.572 176.513 174.900 0.067 0.000 1.154 160 G CA 0.693 45.834 45.100 0.068 0.000 0.784 160 G HN 0.467 nan 8.290 nan 0.000 0.538 161 I N -0.015 120.590 120.570 0.059 0.000 2.179 161 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 161 I C 2.527 178.719 176.117 0.125 0.000 1.088 161 I CA 1.487 62.823 61.300 0.059 0.000 1.357 161 I CB -0.333 37.677 38.000 0.017 0.000 1.051 161 I HN 0.182 nan 8.210 nan 0.000 0.409 162 H N 1.132 120.251 119.070 0.082 0.000 2.353 162 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 162 H C 2.138 177.511 175.328 0.076 0.000 1.090 162 H CA 1.730 57.840 56.048 0.104 0.000 1.327 162 H CB -0.060 29.805 29.762 0.170 0.000 1.383 162 H HN 0.306 nan 8.280 nan 0.000 0.508 163 A N -0.442 122.424 122.820 0.076 0.000 1.877 163 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 163 A C 2.766 180.338 177.584 -0.020 0.000 1.186 163 A CA 1.524 53.560 52.037 -0.001 0.000 0.620 163 A CB -1.187 17.844 19.000 0.052 0.000 0.822 163 A HN 0.631 nan 8.150 nan 0.000 0.443 164 C N -1.174 118.133 119.300 0.012 0.000 2.435 164 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 164 C C 2.860 177.852 174.990 0.005 0.000 1.321 164 C CA 0.869 59.897 59.018 0.016 0.000 1.752 164 C CB -1.328 26.428 27.740 0.027 0.000 1.959 164 C HN 0.584 nan 8.230 nan 0.000 0.500 165 R N 0.557 121.050 120.500 -0.011 0.000 2.070 165 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 165 R C 2.505 178.777 176.300 -0.047 0.000 1.137 165 R CA 1.155 57.245 56.100 -0.016 0.000 0.945 165 R CB -0.288 30.012 30.300 0.000 0.000 0.845 165 R HN 0.533 nan 8.270 nan 0.000 0.430 166 R N -0.304 120.120 120.500 -0.126 0.000 2.152 166 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 166 R C 2.164 178.435 176.300 -0.050 0.000 1.117 166 R CA 1.362 57.389 56.100 -0.121 0.000 0.981 166 R CB -0.356 29.815 30.300 -0.215 0.000 0.870 166 R HN 0.347 nan 8.270 nan 0.000 0.451 167 G N -0.426 108.356 108.800 -0.029 0.000 2.623 167 G HA2 0.058 4.018 3.960 -0.000 0.000 0.214 167 G HA3 0.058 4.018 3.960 -0.000 0.000 0.214 167 G C 0.894 175.816 174.900 0.038 0.000 1.138 167 G CA 0.512 45.613 45.100 0.003 0.000 0.794 167 G HN 0.466 nan 8.290 nan 0.000 0.535 168 G N -0.731 108.095 108.800 0.042 0.000 2.160 168 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 168 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 168 G C 0.252 175.234 174.900 0.138 0.000 1.022 168 G CA 0.012 45.157 45.100 0.075 0.000 0.741 168 G HN 0.697 nan 8.290 nan 0.000 0.508 169 V N 0.539 120.527 119.914 0.123 0.000 2.557 169 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 169 V C 0.978 177.063 176.094 -0.014 0.000 1.026 169 V CA 1.522 63.926 62.300 0.173 0.000 1.137 169 V CB 1.133 33.019 31.823 0.106 0.000 0.917 169 V HN 0.680 nan 8.190 nan 0.000 0.484 170 T N 4.224 118.613 114.554 -0.276 0.000 2.671 170 T HA 0.439 4.789 4.350 -0.000 0.000 0.300 170 T C -0.862 173.615 174.700 -0.370 0.000 1.238 170 T CA -0.848 61.047 62.100 -0.342 0.000 1.020 170 T CB 1.065 69.734 68.868 -0.333 0.000 1.503 170 T HN 0.510 nan 8.240 nan 0.000 0.497 171 L N 2.513 123.604 121.223 -0.220 0.000 2.747 171 L HA 0.319 4.659 4.340 -0.000 0.000 0.286 171 L C 1.536 178.342 176.870 -0.108 0.000 1.216 171 L CA 2.503 57.266 54.840 -0.128 0.000 0.930 171 L CB -0.404 41.603 42.059 -0.086 0.000 1.216 171 L HN 1.106 nan 8.230 nan 0.000 0.486 172 G N 2.156 110.940 108.800 -0.027 0.000 2.184 172 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 172 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 172 G C 0.527 175.499 174.900 0.121 0.000 0.975 172 G CA 0.485 45.604 45.100 0.032 0.000 0.642 172 G HN 0.866 nan 8.290 nan 0.000 0.536 173 H N 0.731 119.803 119.070 0.003 0.000 2.771 173 H HA 0.341 4.896 4.556 -0.000 0.000 0.364 173 H C 0.127 175.458 175.328 0.005 0.000 1.133 173 H CA -0.068 55.982 56.048 0.004 0.000 1.423 173 H CB 0.529 30.294 29.762 0.004 0.000 1.425 173 H HN -0.058 nan 8.280 nan 0.000 0.606 174 K N 2.917 123.362 120.400 0.074 0.000 2.293 174 K HA 0.288 4.608 4.320 -0.000 0.000 0.267 174 K C -1.062 175.535 176.600 -0.005 0.000 1.010 174 K CA -0.553 55.749 56.287 0.025 0.000 0.875 174 K CB 1.766 34.267 32.500 0.002 0.000 1.106 174 K HN 0.223 nan 8.250 nan 0.000 0.450 175 V N 3.941 123.866 119.914 0.018 0.000 2.495 175 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 175 V C -0.531 175.567 176.094 0.007 0.000 1.031 175 V CA -1.155 61.151 62.300 0.010 0.000 0.871 175 V CB 1.847 33.691 31.823 0.035 0.000 0.988 175 V HN 0.552 nan 8.190 nan 0.000 0.432 176 L N 6.361 127.584 121.223 0.001 0.000 2.282 176 L HA 0.735 5.075 4.340 -0.000 0.000 0.288 176 L C -0.591 176.284 176.870 0.007 0.000 1.033 176 L CA 0.093 54.936 54.840 0.005 0.000 0.807 176 L CB 1.682 43.743 42.059 0.003 0.000 1.209 176 L HN 0.432 nan 8.230 nan 0.000 0.423 177 V N 4.806 124.726 119.914 0.010 0.000 2.376 177 V HA 0.296 4.416 4.120 -0.000 0.000 0.287 177 V C -0.444 175.657 176.094 0.011 0.000 1.015 177 V CA -0.564 61.743 62.300 0.012 0.000 0.834 177 V CB 1.183 33.014 31.823 0.014 0.000 1.001 177 V HN 0.897 nan 8.190 nan 0.000 0.428 178 C N 4.427 123.732 119.300 0.010 0.000 2.281 178 C HA 0.795 5.255 4.460 -0.000 0.000 0.336 178 C C 0.946 175.942 174.990 0.011 0.000 1.217 178 C CA -0.190 58.833 59.018 0.009 0.000 1.730 178 C CB -0.863 26.880 27.740 0.005 0.000 2.338 178 C HN 1.325 nan 8.230 nan 0.000 0.521 179 G N 2.544 111.351 108.800 0.011 0.000 3.226 179 G HA2 0.371 4.331 3.960 -0.000 0.000 0.685 179 G HA3 0.371 4.331 3.960 -0.000 0.000 0.685 179 G C -0.169 174.739 174.900 0.013 0.000 1.207 179 G CA -0.187 44.920 45.100 0.013 0.000 0.877 179 G HN 1.326 nan 8.290 nan 0.000 0.585 180 A N 1.532 124.357 122.820 0.009 0.000 2.545 180 A HA 0.761 5.081 4.320 -0.000 0.000 0.277 180 A C 1.489 179.076 177.584 0.006 0.000 1.301 180 A CA 1.207 53.248 52.037 0.007 0.000 0.935 180 A CB -0.144 18.858 19.000 0.003 0.000 1.093 180 A HN 2.135 nan 8.150 nan 0.000 0.519 181 G N 0.284 109.090 108.800 0.010 0.000 2.553 181 G HA2 0.380 4.340 3.960 -0.000 0.000 0.278 181 G HA3 0.380 4.340 3.960 -0.000 0.000 0.278 181 G C -0.772 174.139 174.900 0.019 0.000 1.349 181 G CA -0.592 44.513 45.100 0.009 0.000 1.037 181 G HN 0.110 nan 8.290 nan 0.000 0.508 182 P HA -0.100 nan 4.420 nan 0.000 0.218 182 P C 1.825 179.154 177.300 0.049 0.000 1.148 182 P CA 0.830 63.954 63.100 0.040 0.000 0.822 182 P CB 0.155 31.892 31.700 0.062 0.000 0.784 183 I N 0.210 120.815 120.570 0.059 0.000 2.202 183 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 183 I C 2.702 178.845 176.117 0.044 0.000 1.091 183 I CA 1.866 63.203 61.300 0.061 0.000 1.368 183 I CB -2.219 35.821 38.000 0.066 0.000 1.058 183 I HN 0.019 nan 8.210 nan 0.000 0.410 184 G N 0.697 109.518 108.800 0.035 0.000 2.432 184 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 184 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 184 G C 1.644 176.557 174.900 0.021 0.000 1.135 184 G CA 0.396 45.512 45.100 0.026 0.000 0.767 184 G HN 0.125 nan 8.290 nan 0.000 0.550 185 M N 1.050 120.661 119.600 0.020 0.000 2.077 185 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 185 M C 2.992 179.299 176.300 0.011 0.000 1.070 185 M CA 1.364 56.672 55.300 0.013 0.000 1.125 185 M CB -1.340 31.267 32.600 0.011 0.000 1.339 185 M HN 0.264 nan 8.290 nan 0.000 0.409 186 V N -2.714 117.209 119.914 0.015 0.000 2.407 186 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 186 V C 2.166 178.266 176.094 0.010 0.000 1.055 186 V CA 2.141 64.445 62.300 0.007 0.000 1.049 186 V CB -1.965 29.863 31.823 0.008 0.000 0.662 186 V HN 0.346 nan 8.190 nan 0.000 0.455 187 T N 1.474 116.041 114.554 0.021 0.000 2.746 187 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 187 T C 1.842 176.552 174.700 0.017 0.000 1.039 187 T CA 2.119 64.233 62.100 0.024 0.000 1.142 187 T CB -0.407 68.479 68.868 0.030 0.000 0.866 187 T HN 0.517 nan 8.240 nan 0.000 0.444 188 L N 1.037 122.268 121.223 0.014 0.000 2.017 188 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 188 L C 2.136 179.010 176.870 0.006 0.000 1.073 188 L CA 1.635 56.482 54.840 0.011 0.000 0.745 188 L CB -0.818 41.246 42.059 0.009 0.000 0.894 188 L HN 0.231 nan 8.230 nan 0.000 0.432 189 L N -1.301 119.922 121.223 0.001 0.000 2.012 189 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 189 L C 2.467 179.332 176.870 -0.008 0.000 1.073 189 L CA 1.350 56.186 54.840 -0.007 0.000 0.748 189 L CB -0.679 41.371 42.059 -0.014 0.000 0.891 189 L HN 0.180 nan 8.230 nan 0.000 0.431 190 V N -0.089 119.821 119.914 -0.006 0.000 2.307 190 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 190 V C 2.759 178.855 176.094 0.003 0.000 1.045 190 V CA 1.731 64.027 62.300 -0.006 0.000 1.024 190 V CB -0.917 30.905 31.823 -0.000 0.000 0.651 190 V HN 0.480 nan 8.190 nan 0.000 0.449 191 A N -0.152 122.676 122.820 0.012 0.000 1.892 191 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 191 A C 2.310 179.903 177.584 0.015 0.000 1.188 191 A CA 1.946 53.996 52.037 0.021 0.000 0.631 191 A CB -0.452 18.565 19.000 0.029 0.000 0.822 191 A HN 0.460 nan 8.150 nan 0.000 0.447 192 K N -0.406 119.999 120.400 0.009 0.000 2.026 192 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 192 K C 2.274 178.873 176.600 -0.002 0.000 1.048 192 K CA 1.274 57.564 56.287 0.005 0.000 0.929 192 K CB -0.653 31.849 32.500 0.002 0.000 0.713 192 K HN 0.459 nan 8.250 nan 0.000 0.439 193 A N 1.115 123.931 122.820 -0.007 0.000 2.019 193 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 193 A C 2.025 179.601 177.584 -0.013 0.000 1.164 193 A CA 1.328 53.358 52.037 -0.013 0.000 0.644 193 A CB -0.418 18.571 19.000 -0.018 0.000 0.805 193 A HN 0.232 nan 8.150 nan 0.000 0.449 194 M N -1.640 117.954 119.600 -0.011 0.000 2.561 194 M HA 0.171 4.651 4.480 -0.000 0.000 0.238 194 M C 1.266 177.550 176.300 -0.026 0.000 1.131 194 M CA 0.852 56.142 55.300 -0.017 0.000 1.046 194 M CB 0.374 32.966 32.600 -0.012 0.000 1.532 194 M HN 0.616 nan 8.290 nan 0.000 0.497 195 G N 0.486 109.276 108.800 -0.017 0.000 2.154 195 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.186 195 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.186 195 G C 0.119 175.014 174.900 -0.008 0.000 1.000 195 G CA -0.175 44.913 45.100 -0.020 0.000 0.664 195 G HN 0.639 nan 8.290 nan 0.000 0.513 196 A N 0.259 123.086 122.820 0.012 0.000 2.520 196 A HA 0.738 5.058 4.320 -0.000 0.000 0.245 196 A C 1.700 179.305 177.584 0.036 0.000 1.072 196 A CA 1.137 53.202 52.037 0.046 0.000 0.761 196 A CB 0.496 19.532 19.000 0.059 0.000 1.004 196 A HN 1.770 nan 8.150 nan 0.000 0.499 197 A N 2.190 125.038 122.820 0.046 0.000 1.897 197 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 197 A C 1.016 178.616 177.584 0.027 0.000 1.181 197 A CA 1.135 53.191 52.037 0.032 0.000 0.620 197 A CB -0.065 18.957 19.000 0.036 0.000 0.821 197 A HN 0.817 nan 8.150 nan 0.000 0.443 198 Q N -0.732 119.088 119.800 0.033 0.000 2.331 198 Q HA 0.554 4.894 4.340 -0.000 0.000 0.272 198 Q C -1.914 174.102 176.000 0.025 0.000 1.062 198 Q CA -0.415 55.402 55.803 0.024 0.000 0.806 198 Q CB 2.512 31.262 28.738 0.020 0.000 1.312 198 Q HN 0.077 nan 8.270 nan 0.000 0.431 199 V N 1.950 121.876 119.914 0.019 0.000 2.483 199 V HA 0.394 4.513 4.120 -0.000 0.000 0.297 199 V C -0.603 175.499 176.094 0.013 0.000 1.027 199 V CA -0.778 61.532 62.300 0.018 0.000 0.855 199 V CB 1.985 33.818 31.823 0.018 0.000 0.995 199 V HN 0.563 nan 8.190 nan 0.000 0.424 200 V N 7.009 126.930 119.914 0.012 0.000 2.435 200 V HA 0.710 4.830 4.120 -0.000 0.000 0.290 200 V C -0.614 175.486 176.094 0.009 0.000 1.030 200 V CA -0.117 62.189 62.300 0.010 0.000 0.881 200 V CB 1.955 33.783 31.823 0.009 0.000 0.983 200 V HN 0.627 nan 8.190 nan 0.000 0.445 201 V N 6.068 125.987 119.914 0.008 0.000 2.495 201 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 201 V C 0.261 176.359 176.094 0.007 0.000 1.031 201 V CA -0.162 62.143 62.300 0.008 0.000 0.871 201 V CB 2.125 33.953 31.823 0.008 0.000 0.988 201 V HN 1.047 nan 8.190 nan 0.000 0.432 202 T N 0.564 115.123 114.554 0.008 0.000 2.918 202 T HA 0.779 5.129 4.350 -0.000 0.000 0.286 202 T C -0.960 173.744 174.700 0.006 0.000 1.026 202 T CA -0.588 61.516 62.100 0.007 0.000 1.031 202 T CB 2.401 71.274 68.868 0.008 0.000 1.046 202 T HN 0.777 nan 8.240 nan 0.000 0.479 203 D N 0.579 120.982 120.400 0.005 0.000 2.742 203 D HA 0.150 4.789 4.640 -0.000 0.000 0.262 203 D C 0.409 176.711 176.300 0.003 0.000 1.240 203 D CA -0.575 53.428 54.000 0.004 0.000 0.752 203 D CB 1.842 42.643 40.800 0.003 0.000 1.290 203 D HN 0.536 nan 8.370 nan 0.000 0.420 204 L N 0.524 121.749 121.223 0.002 0.000 2.341 204 L HA 0.073 4.413 4.340 -0.000 0.000 0.214 204 L C 1.350 178.220 176.870 0.000 0.000 1.115 204 L CA 0.662 55.502 54.840 0.002 0.000 0.820 204 L CB 0.023 42.084 42.059 0.002 0.000 0.944 204 L HN 0.124 nan 8.230 nan 0.000 0.452 205 S N -0.366 115.334 115.700 -0.001 0.000 2.457 205 S HA 0.494 4.964 4.470 -0.000 0.000 0.289 205 S C 0.956 175.554 174.600 -0.002 0.000 1.163 205 S CA -0.202 57.996 58.200 -0.003 0.000 1.078 205 S CB 1.842 65.037 63.200 -0.007 0.000 0.987 205 S HN 0.211 nan 8.310 nan 0.000 0.482 206 A N 4.486 127.305 122.820 -0.002 0.000 1.969 206 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 206 A C 2.094 179.677 177.584 -0.002 0.000 1.169 206 A CA 1.935 53.972 52.037 -0.001 0.000 0.635 206 A CB -1.230 17.770 19.000 -0.001 0.000 0.810 206 A HN 0.805 nan 8.150 nan 0.000 0.445 207 T N -0.136 114.416 114.554 -0.003 0.000 2.708 207 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 207 T C 2.064 176.762 174.700 -0.004 0.000 1.037 207 T CA 1.415 63.513 62.100 -0.003 0.000 1.146 207 T CB -0.229 68.636 68.868 -0.004 0.000 0.865 207 T HN 0.490 nan 8.240 nan 0.000 0.435 208 R N 0.677 121.173 120.500 -0.006 0.000 2.096 208 R HA 0.060 4.400 4.340 -0.000 0.000 0.235 208 R C 2.471 178.769 176.300 -0.003 0.000 1.127 208 R CA 0.934 57.030 56.100 -0.007 0.000 0.968 208 R CB -0.660 29.634 30.300 -0.009 0.000 0.861 208 R HN 0.384 nan 8.270 nan 0.000 0.440 209 L N 0.211 121.433 121.223 -0.002 0.000 2.141 209 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 209 L C 2.676 179.546 176.870 -0.000 0.000 1.094 209 L CA 0.981 55.821 54.840 0.000 0.000 0.763 209 L CB -0.401 41.659 42.059 0.001 0.000 0.908 209 L HN 0.193 nan 8.230 nan 0.000 0.437 210 S N -0.306 115.394 115.700 -0.001 0.000 2.383 210 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 210 S C 2.162 176.761 174.600 -0.001 0.000 1.026 210 S CA 1.230 59.430 58.200 -0.001 0.000 0.981 210 S CB -0.029 63.170 63.200 -0.001 0.000 0.818 210 S HN 0.174 nan 8.310 nan 0.000 0.472 211 K N 1.517 121.917 120.400 -0.001 0.000 2.097 211 K HA 0.161 4.481 4.320 -0.000 0.000 0.205 211 K C 2.170 178.770 176.600 -0.001 0.000 1.050 211 K CA 1.313 57.599 56.287 -0.002 0.000 0.938 211 K CB -1.049 31.450 32.500 -0.002 0.000 0.718 211 K HN 0.371 nan 8.250 nan 0.000 0.442 212 A N 1.661 124.481 122.820 -0.000 0.000 1.908 212 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 212 A C 2.118 179.703 177.584 0.001 0.000 1.181 212 A CA 1.529 53.567 52.037 0.001 0.000 0.627 212 A CB -0.348 18.653 19.000 0.003 0.000 0.818 212 A HN 0.157 nan 8.150 nan 0.000 0.445 213 K N -0.075 120.325 120.400 0.000 0.000 2.063 213 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 213 K C 1.842 178.441 176.600 -0.001 0.000 1.048 213 K CA 1.732 58.019 56.287 0.000 0.000 0.928 213 K CB -0.393 32.107 32.500 -0.000 0.000 0.713 213 K HN 0.710 nan 8.250 nan 0.000 0.442 214 E N 0.396 120.595 120.200 -0.002 0.000 2.153 214 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 214 E C 1.735 178.333 176.600 -0.004 0.000 0.988 214 E CA 1.197 57.595 56.400 -0.003 0.000 0.811 214 E CB -0.110 29.587 29.700 -0.004 0.000 0.746 214 E HN 0.469 nan 8.360 nan 0.000 0.466 215 I N -4.443 116.126 120.570 -0.003 0.000 3.875 215 I HA 0.395 4.565 4.170 -0.000 0.000 0.329 215 I C 1.138 177.253 176.117 -0.003 0.000 1.295 215 I CA 0.431 61.728 61.300 -0.004 0.000 1.129 215 I CB 0.728 38.725 38.000 -0.004 0.000 1.008 215 I HN 0.094 nan 8.210 nan 0.000 0.413 216 G N 1.187 109.985 108.800 -0.002 0.000 2.367 216 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.181 216 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.181 216 G C 0.515 175.417 174.900 0.002 0.000 1.000 216 G CA -0.260 44.840 45.100 -0.000 0.000 0.693 216 G HN 0.725 nan 8.290 nan 0.000 0.480 217 A N 1.022 123.843 122.820 0.003 0.000 2.561 217 A HA 0.429 4.749 4.320 -0.000 0.000 0.251 217 A C 1.249 178.836 177.584 0.005 0.000 1.062 217 A CA 1.136 53.176 52.037 0.005 0.000 0.761 217 A CB 0.141 19.143 19.000 0.005 0.000 0.986 217 A HN 0.274 nan 8.150 nan 0.000 0.510 218 D N 1.390 121.794 120.400 0.007 0.000 2.183 218 D HA 0.071 4.711 4.640 -0.000 0.000 0.203 218 D C 0.210 176.513 176.300 0.006 0.000 0.969 218 D CA 1.350 55.354 54.000 0.006 0.000 0.842 218 D CB 0.076 40.882 40.800 0.009 0.000 0.957 218 D HN 0.530 nan 8.370 nan 0.000 0.484 219 L N -0.127 121.100 121.223 0.006 0.000 2.466 219 L HA 0.363 4.703 4.340 -0.000 0.000 0.258 219 L C -0.804 176.069 176.870 0.006 0.000 0.973 219 L CA -0.997 53.847 54.840 0.006 0.000 0.826 219 L CB 2.887 44.950 42.059 0.006 0.000 1.372 219 L HN -0.269 nan 8.230 nan 0.000 0.409 220 V N 0.237 120.154 119.914 0.005 0.000 2.876 220 V HA 0.809 4.928 4.120 -0.000 0.000 0.312 220 V C -1.392 174.705 176.094 0.004 0.000 1.085 220 V CA -0.846 61.457 62.300 0.005 0.000 0.945 220 V CB 2.290 34.115 31.823 0.003 0.000 1.017 220 V HN 0.580 nan 8.190 nan 0.000 0.428 221 L N 2.683 123.909 121.223 0.005 0.000 2.491 221 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 221 L C -0.335 176.538 176.870 0.004 0.000 0.971 221 L CA -0.148 54.695 54.840 0.005 0.000 0.857 221 L CB 1.795 43.857 42.059 0.006 0.000 1.226 221 L HN 1.021 nan 8.230 nan 0.000 0.408 222 Q N 4.487 124.289 119.800 0.003 0.000 2.296 222 Q HA 0.429 4.769 4.340 -0.000 0.000 0.262 222 Q C -1.017 174.985 176.000 0.004 0.000 0.981 222 Q CA -0.364 55.440 55.803 0.003 0.000 0.905 222 Q CB 0.815 29.554 28.738 0.002 0.000 1.186 222 Q HN 0.568 nan 8.270 nan 0.000 0.399 223 I N 3.417 123.990 120.570 0.004 0.000 2.392 223 I HA 0.172 4.342 4.170 -0.000 0.000 0.295 223 I C 0.727 176.846 176.117 0.004 0.000 0.985 223 I CA -0.002 61.301 61.300 0.005 0.000 1.221 223 I CB 1.130 39.134 38.000 0.006 0.000 1.366 223 I HN 0.901 nan 8.210 nan 0.000 0.467 224 S N 6.188 121.891 115.700 0.004 0.000 3.290 224 S HA 0.348 4.818 4.470 -0.000 0.000 0.176 224 S C 0.763 175.365 174.600 0.004 0.000 0.815 224 S CA -0.350 57.852 58.200 0.003 0.000 1.075 224 S CB 0.572 63.773 63.200 0.002 0.000 0.879 224 S HN 0.549 nan 8.310 nan 0.000 0.795 225 K N 1.301 121.703 120.400 0.003 0.000 2.455 225 K HA 0.352 4.672 4.320 -0.000 0.000 0.206 225 K C -0.809 175.794 176.600 0.004 0.000 1.027 225 K CA -0.067 56.222 56.287 0.003 0.000 1.113 225 K CB 0.450 32.951 32.500 0.002 0.000 0.850 225 K HN 0.405 nan 8.250 nan 0.000 0.503 226 E N 1.745 121.948 120.200 0.005 0.000 2.436 226 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 226 E C 0.252 176.858 176.600 0.011 0.000 1.063 226 E CA 0.006 56.409 56.400 0.006 0.000 0.944 226 E CB 0.528 30.231 29.700 0.006 0.000 0.950 226 E HN 0.154 nan 8.360 nan 0.000 0.444 227 S N 1.940 117.647 115.700 0.011 0.000 2.624 227 S HA 0.191 4.661 4.470 -0.000 0.000 0.263 227 S C -1.806 172.820 174.600 0.043 0.000 1.287 227 S CA -1.169 57.044 58.200 0.022 0.000 0.990 227 S CB 1.043 64.251 63.200 0.013 0.000 0.950 227 S HN 0.211 nan 8.310 nan 0.000 0.561 228 P HA -0.109 nan 4.420 nan 0.000 0.215 228 P C 1.325 178.738 177.300 0.188 0.000 1.153 228 P CA 1.333 64.518 63.100 0.142 0.000 0.853 228 P CB -0.033 31.779 31.700 0.186 0.000 0.788 229 Q N -0.326 119.532 119.800 0.096 0.000 2.084 229 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 229 Q C 2.078 178.052 176.000 -0.044 0.000 0.978 229 Q CA 1.476 57.220 55.803 -0.099 0.000 0.844 229 Q CB -0.759 27.819 28.738 -0.267 0.000 0.898 229 Q HN 0.405 nan 8.270 nan 0.000 0.426 230 E N -0.090 120.099 120.200 -0.018 0.000 2.106 230 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 230 E C 1.765 178.369 176.600 0.005 0.000 0.984 230 E CA 0.717 57.109 56.400 -0.012 0.000 0.806 230 E CB -0.029 29.666 29.700 -0.008 0.000 0.750 230 E HN 0.272 nan 8.360 nan 0.000 0.458 231 I N 1.274 121.858 120.570 0.023 0.000 2.142 231 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 231 I C 2.562 178.697 176.117 0.031 0.000 1.078 231 I CA 1.274 62.590 61.300 0.027 0.000 1.343 231 I CB -1.530 36.492 38.000 0.035 0.000 1.046 231 I HN 0.031 nan 8.210 nan 0.000 0.405 232 A N 0.616 123.467 122.820 0.052 0.000 1.940 232 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 232 A C 2.558 180.158 177.584 0.027 0.000 1.176 232 A CA 1.888 53.959 52.037 0.057 0.000 0.631 232 A CB -0.733 18.331 19.000 0.106 0.000 0.814 232 A HN 0.360 nan 8.150 nan 0.000 0.446 233 R N -0.247 120.257 120.500 0.006 0.000 2.073 233 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 233 R C 2.182 178.483 176.300 0.001 0.000 1.134 233 R CA 1.901 57.998 56.100 -0.005 0.000 0.952 233 R CB -0.242 30.046 30.300 -0.020 0.000 0.850 233 R HN 0.544 nan 8.270 nan 0.000 0.433 234 K N -0.285 120.118 120.400 0.004 0.000 2.057 234 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 234 K C 2.053 178.658 176.600 0.007 0.000 1.049 234 K CA 1.524 57.814 56.287 0.004 0.000 0.931 234 K CB -0.108 32.394 32.500 0.005 0.000 0.714 234 K HN 0.029 nan 8.250 nan 0.000 0.440 235 V N 1.746 121.667 119.914 0.012 0.000 2.255 235 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 235 V C 2.369 178.470 176.094 0.011 0.000 1.051 235 V CA 2.208 64.515 62.300 0.013 0.000 1.018 235 V CB -0.468 31.365 31.823 0.018 0.000 0.641 235 V HN 0.441 nan 8.190 nan 0.000 0.445 236 E N 0.267 120.474 120.200 0.013 0.000 2.153 236 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 236 E C 2.231 178.835 176.600 0.007 0.000 0.988 236 E CA 1.340 57.746 56.400 0.011 0.000 0.811 236 E CB -0.496 29.212 29.700 0.013 0.000 0.746 236 E HN 0.575 nan 8.360 nan 0.000 0.466 237 G N 0.358 109.161 108.800 0.005 0.000 2.422 237 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 237 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 237 G C 1.467 176.369 174.900 0.004 0.000 1.146 237 G CA 0.791 45.893 45.100 0.003 0.000 0.769 237 G HN 0.297 nan 8.290 nan 0.000 0.547 238 Q N -0.541 119.262 119.800 0.005 0.000 2.137 238 Q HA 0.172 4.512 4.340 -0.000 0.000 0.198 238 Q C 2.600 178.603 176.000 0.006 0.000 0.960 238 Q CA 0.558 56.364 55.803 0.005 0.000 0.847 238 Q CB -0.096 28.645 28.738 0.006 0.000 0.915 238 Q HN 0.429 nan 8.270 nan 0.000 0.448 239 L N -1.074 120.153 121.223 0.006 0.000 2.240 239 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 239 L C 1.370 178.244 176.870 0.007 0.000 1.106 239 L CA 0.713 55.557 54.840 0.007 0.000 0.793 239 L CB -0.103 41.960 42.059 0.007 0.000 0.927 239 L HN 0.468 nan 8.230 nan 0.000 0.446 240 G N -0.211 108.593 108.800 0.006 0.000 2.159 240 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 240 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 240 G C 0.168 175.072 174.900 0.006 0.000 0.977 240 G CA 0.050 45.153 45.100 0.005 0.000 0.652 240 G HN 0.531 nan 8.290 nan 0.000 0.531 241 C N -2.817 116.486 119.300 0.006 0.000 3.211 241 C HA 0.758 5.218 4.460 -0.000 0.000 0.350 241 C C -0.307 174.686 174.990 0.005 0.000 1.413 241 C CA -1.517 57.504 59.018 0.005 0.000 1.203 241 C CB 1.030 28.773 27.740 0.004 0.000 1.506 241 C HN 0.474 nan 8.230 nan 0.000 0.448 242 K N 1.865 122.267 120.400 0.003 0.000 2.156 242 K HA 0.601 4.921 4.320 -0.000 0.000 0.271 242 K C -2.601 173.990 176.600 -0.015 0.000 0.995 242 K CA -1.171 55.118 56.287 0.003 0.000 0.890 242 K CB 1.174 33.681 32.500 0.013 0.000 1.073 242 K HN 0.586 nan 8.250 nan 0.000 0.454 243 P HA 0.055 nan 4.420 nan 0.000 0.276 243 P C -0.587 176.660 177.300 -0.089 0.000 1.235 243 P CA -0.010 63.062 63.100 -0.047 0.000 0.772 243 P CB 1.073 32.756 31.700 -0.028 0.000 0.871 244 E N 1.019 121.111 120.200 -0.180 0.000 2.268 244 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 244 E C 0.268 176.733 176.600 -0.225 0.000 0.995 244 E CA 0.992 57.230 56.400 -0.270 0.000 0.836 244 E CB -0.014 29.327 29.700 -0.599 0.000 0.763 244 E HN 0.255 nan 8.360 nan 0.000 0.491 245 V N 0.022 119.833 119.914 -0.171 0.000 2.808 245 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 245 V C -0.477 175.594 176.094 -0.038 0.000 1.099 245 V CA -0.905 61.345 62.300 -0.084 0.000 0.920 245 V CB 2.392 34.186 31.823 -0.047 0.000 1.014 245 V HN -0.148 nan 8.190 nan 0.000 0.425 246 T N 5.371 119.912 114.554 -0.021 0.000 2.848 246 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 246 T C -0.536 174.162 174.700 -0.003 0.000 0.995 246 T CA -0.195 61.899 62.100 -0.009 0.000 0.970 246 T CB 1.182 70.045 68.868 -0.008 0.000 0.976 246 T HN 0.437 nan 8.240 nan 0.000 0.441 247 I N 2.786 123.358 120.570 0.003 0.000 2.390 247 I HA 0.286 4.456 4.170 -0.000 0.000 0.283 247 I C 0.198 176.321 176.117 0.009 0.000 1.016 247 I CA -0.754 60.551 61.300 0.008 0.000 1.151 247 I CB 1.211 39.221 38.000 0.016 0.000 1.293 247 I HN 0.374 nan 8.210 nan 0.000 0.458 248 E N 5.322 125.525 120.200 0.006 0.000 2.152 248 E HA 0.185 4.535 4.350 -0.000 0.000 0.285 248 E C -0.288 176.320 176.600 0.013 0.000 1.043 248 E CA -0.072 56.331 56.400 0.005 0.000 0.839 248 E CB 1.271 30.968 29.700 -0.005 0.000 1.069 248 E HN 0.689 nan 8.360 nan 0.000 0.399 249 C N 2.514 121.824 119.300 0.017 0.000 3.104 249 C HA 0.091 4.551 4.460 -0.000 0.000 0.284 249 C C 1.904 176.909 174.990 0.025 0.000 1.326 249 C CA 0.370 59.403 59.018 0.026 0.000 1.725 249 C CB -0.926 26.832 27.740 0.030 0.000 2.156 249 C HN 0.773 nan 8.230 nan 0.000 0.638 250 T N -3.221 111.343 114.554 0.017 0.000 3.000 250 T HA 0.328 4.678 4.350 -0.000 0.000 0.248 250 T C 1.761 176.468 174.700 0.012 0.000 1.034 250 T CA 1.425 63.535 62.100 0.017 0.000 1.060 250 T CB 0.035 68.910 68.868 0.012 0.000 0.983 250 T HN 0.800 nan 8.240 nan 0.000 0.482 251 G N 1.720 110.523 108.800 0.006 0.000 2.205 251 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.261 251 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.261 251 G C 0.373 175.268 174.900 -0.008 0.000 0.980 251 G CA 0.082 45.181 45.100 -0.002 0.000 0.632 251 G HN 1.304 nan 8.290 nan 0.000 0.533 252 A N 0.342 123.158 122.820 -0.006 0.000 2.450 252 A HA 0.631 4.951 4.320 -0.000 0.000 0.255 252 A C 1.192 178.765 177.584 -0.018 0.000 1.096 252 A CA 1.220 53.251 52.037 -0.010 0.000 0.778 252 A CB 0.388 19.385 19.000 -0.004 0.000 1.031 252 A HN 0.644 nan 8.150 nan 0.000 0.494 253 E N 2.720 122.908 120.200 -0.021 0.000 2.049 253 E HA -0.250 4.099 4.350 -0.000 0.000 0.198 253 E C 2.009 178.589 176.600 -0.034 0.000 1.007 253 E CA 1.775 58.157 56.400 -0.029 0.000 0.809 253 E CB -0.178 29.506 29.700 -0.026 0.000 0.749 253 E HN 0.835 nan 8.360 nan 0.000 0.450 254 A N 0.433 123.239 122.820 -0.022 0.000 1.908 254 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 254 A C 2.363 179.933 177.584 -0.023 0.000 1.181 254 A CA 2.043 54.069 52.037 -0.017 0.000 0.627 254 A CB -0.929 18.070 19.000 -0.002 0.000 0.818 254 A HN 0.365 nan 8.150 nan 0.000 0.445 255 S N -0.519 115.169 115.700 -0.019 0.000 2.368 255 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 255 S C 1.899 176.476 174.600 -0.037 0.000 1.030 255 S CA 1.381 59.570 58.200 -0.018 0.000 0.999 255 S CB -0.535 62.659 63.200 -0.009 0.000 0.844 255 S HN 0.492 nan 8.310 nan 0.000 0.459 256 I N 1.286 121.827 120.570 -0.047 0.000 2.208 256 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 256 I C 2.780 178.826 176.117 -0.118 0.000 1.097 256 I CA 1.428 62.689 61.300 -0.065 0.000 1.363 256 I CB -0.447 37.517 38.000 -0.059 0.000 1.051 256 I HN 0.420 nan 8.210 nan 0.000 0.413 257 Q N 0.481 120.192 119.800 -0.147 0.000 2.124 257 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 257 Q C 2.489 178.283 176.000 -0.345 0.000 0.977 257 Q CA 1.672 57.299 55.803 -0.293 0.000 0.850 257 Q CB -0.256 28.348 28.738 -0.224 0.000 0.901 257 Q HN 0.596 nan 8.270 nan 0.000 0.429 258 A N 0.887 123.636 122.820 -0.117 0.000 1.933 258 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 258 A C 2.276 179.851 177.584 -0.016 0.000 1.175 258 A CA 1.583 53.619 52.037 -0.002 0.000 0.628 258 A CB -1.076 17.941 19.000 0.028 0.000 0.814 258 A HN 0.482 nan 8.150 nan 0.000 0.444 259 G N 0.014 108.783 108.800 -0.051 0.000 2.422 259 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 259 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 259 G C 1.505 176.388 174.900 -0.029 0.000 1.146 259 G CA 1.112 46.195 45.100 -0.029 0.000 0.769 259 G HN 0.492 nan 8.290 nan 0.000 0.547 260 I N -0.807 119.699 120.570 -0.106 0.000 2.202 260 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 260 I C 2.449 178.614 176.117 0.080 0.000 1.091 260 I CA 1.041 62.298 61.300 -0.071 0.000 1.368 260 I CB -0.305 37.569 38.000 -0.210 0.000 1.058 260 I HN 0.218 nan 8.210 nan 0.000 0.410 261 Y N 0.484 120.781 120.300 -0.004 0.000 2.293 261 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 261 Y C 2.661 178.584 175.900 0.037 0.000 1.137 261 Y CA 0.453 58.520 58.100 -0.054 0.000 1.202 261 Y CB -0.200 38.164 38.460 -0.160 0.000 0.990 261 Y HN 0.153 nan 8.280 nan 0.000 0.537 262 A N -0.351 122.573 122.820 0.172 0.000 1.935 262 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 262 A C 1.242 178.870 177.584 0.074 0.000 1.178 262 A CA 0.590 52.688 52.037 0.102 0.000 0.640 262 A CB -0.804 18.234 19.000 0.063 0.000 0.825 262 A HN 0.153 nan 8.150 nan 0.000 0.447 263 T N 1.356 115.949 114.554 0.064 0.000 2.928 263 T HA 0.226 4.576 4.350 -0.000 0.000 0.305 263 T C 0.407 175.127 174.700 0.033 0.000 1.035 263 T CA -0.207 61.911 62.100 0.030 0.000 1.145 263 T CB 0.396 69.272 68.868 0.015 0.000 0.963 263 T HN 0.466 nan 8.240 nan 0.000 0.545 264 R N 2.287 122.787 120.500 -0.001 0.000 2.679 264 R HA 0.103 4.442 4.340 -0.000 0.000 0.268 264 R C 0.083 176.377 176.300 -0.010 0.000 1.044 264 R CA -0.220 55.876 56.100 -0.006 0.000 1.105 264 R CB 0.307 30.589 30.300 -0.030 0.000 0.989 264 R HN 0.627 nan 8.270 nan 0.000 0.447 265 S N 1.514 117.208 115.700 -0.010 0.000 2.552 265 S HA 0.159 4.629 4.470 -0.000 0.000 0.289 265 S C 1.042 175.631 174.600 -0.019 0.000 1.304 265 S CA 0.732 58.920 58.200 -0.020 0.000 1.063 265 S CB 0.956 64.142 63.200 -0.024 0.000 0.848 265 S HN 0.909 nan 8.310 nan 0.000 0.499 266 G N 2.095 110.884 108.800 -0.018 0.000 2.179 266 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 266 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 266 G C 0.438 175.329 174.900 -0.015 0.000 0.977 266 G CA 0.063 45.156 45.100 -0.013 0.000 0.641 266 G HN 1.098 nan 8.290 nan 0.000 0.533 267 G N -1.275 107.510 108.800 -0.024 0.000 2.510 267 G HA2 0.629 4.589 3.960 -0.000 0.000 0.280 267 G HA3 0.629 4.589 3.960 -0.000 0.000 0.280 267 G C -0.277 174.609 174.900 -0.024 0.000 1.386 267 G CA 0.573 45.650 45.100 -0.038 0.000 1.047 267 G HN 0.719 nan 8.290 nan 0.000 0.527 268 T N -0.031 114.506 114.554 -0.029 0.000 2.886 268 T HA 0.423 4.773 4.350 -0.000 0.000 0.292 268 T C -1.226 173.464 174.700 -0.017 0.000 1.012 268 T CA -0.291 61.799 62.100 -0.016 0.000 0.982 268 T CB 1.740 70.604 68.868 -0.008 0.000 1.018 268 T HN 0.434 nan 8.240 nan 0.000 0.451 269 L N 4.651 125.865 121.223 -0.013 0.000 2.294 269 L HA 0.687 5.027 4.340 -0.000 0.000 0.283 269 L C -1.015 175.847 176.870 -0.012 0.000 1.015 269 L CA -0.505 54.326 54.840 -0.014 0.000 0.831 269 L CB 0.833 42.881 42.059 -0.018 0.000 1.217 269 L HN 0.442 nan 8.230 nan 0.000 0.420 270 V N 6.476 126.385 119.914 -0.009 0.000 2.407 270 V HA 0.373 4.493 4.120 -0.000 0.000 0.278 270 V C 0.193 176.287 176.094 -0.000 0.000 1.037 270 V CA -0.538 61.758 62.300 -0.007 0.000 0.900 270 V CB 1.398 33.216 31.823 -0.008 0.000 0.983 270 V HN 0.584 nan 8.190 nan 0.000 0.459 271 L N 5.381 126.605 121.223 0.003 0.000 2.264 271 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 271 L C 0.636 177.521 176.870 0.024 0.000 1.039 271 L CA -0.218 54.627 54.840 0.007 0.000 0.829 271 L CB 1.297 43.356 42.059 -0.000 0.000 1.211 271 L HN 0.493 nan 8.230 nan 0.000 0.427 272 V N 1.738 121.669 119.914 0.028 0.000 3.085 272 V HA 0.137 4.257 4.120 -0.000 0.000 0.245 272 V C 1.446 177.563 176.094 0.039 0.000 1.114 272 V CA 0.540 62.866 62.300 0.044 0.000 1.108 272 V CB 0.314 32.167 31.823 0.050 0.000 0.798 272 V HN 0.809 nan 8.190 nan 0.000 0.471 273 G N 0.867 109.684 108.800 0.028 0.000 2.606 273 G HA2 0.453 4.413 3.960 -0.000 0.000 0.252 273 G HA3 0.453 4.413 3.960 -0.000 0.000 0.252 273 G C -0.754 174.155 174.900 0.015 0.000 1.206 273 G CA -0.148 44.966 45.100 0.023 0.000 0.861 273 G HN 0.095 nan 8.290 nan 0.000 0.561 274 L N 1.555 122.782 121.223 0.008 0.000 2.343 274 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 274 L C 0.800 177.659 176.870 -0.019 0.000 0.996 274 L CA -0.300 54.536 54.840 -0.008 0.000 0.831 274 L CB 0.502 42.551 42.059 -0.017 0.000 1.232 274 L HN 0.750 nan 8.230 nan 0.000 0.413 275 G N 2.120 110.905 108.800 -0.025 0.000 3.175 275 G HA2 0.505 4.465 3.960 -0.000 0.000 0.153 275 G HA3 0.505 4.465 3.960 -0.000 0.000 0.153 275 G C -0.266 174.609 174.900 -0.041 0.000 1.216 275 G CA -0.204 44.879 45.100 -0.029 0.000 0.943 275 G HN 0.477 nan 8.290 nan 0.000 0.611 276 S N -0.283 115.394 115.700 -0.039 0.000 2.608 276 S HA 0.136 4.606 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 -0.195 57.979 58.200 -0.044 0.000 0.992 276 S CB 1.356 64.534 63.200 -0.037 0.000 0.935 276 S HN 0.591 nan 8.310 nan 0.000 0.564 277 E N -0.156 120.012 120.200 -0.053 0.000 2.106 277 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 277 E C -0.021 176.550 176.600 -0.049 0.000 0.984 277 E CA 0.815 57.180 56.400 -0.058 0.000 0.806 277 E CB 0.051 29.715 29.700 -0.060 0.000 0.750 277 E HN 0.369 nan 8.360 nan 0.000 0.458 278 M N 0.361 119.936 119.600 -0.042 0.000 2.528 278 M HA 0.332 4.812 4.480 -0.000 0.000 0.321 278 M C -0.542 175.738 176.300 -0.033 0.000 1.153 278 M CA -0.164 55.114 55.300 -0.036 0.000 0.951 278 M CB 1.937 34.518 32.600 -0.032 0.000 1.705 278 M HN -0.253 nan 8.290 nan 0.000 0.451 279 T N 0.996 115.531 114.554 -0.032 0.000 2.952 279 T HA 0.455 4.805 4.350 -0.000 0.000 0.305 279 T C -0.463 174.218 174.700 -0.032 0.000 1.064 279 T CA -0.532 61.549 62.100 -0.033 0.000 1.008 279 T CB 1.840 70.686 68.868 -0.036 0.000 1.078 279 T HN 0.542 nan 8.240 nan 0.000 0.459 280 T N 3.076 117.612 114.554 -0.031 0.000 2.749 280 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 280 T C 0.109 174.784 174.700 -0.041 0.000 0.970 280 T CA -0.544 61.539 62.100 -0.028 0.000 0.980 280 T CB 0.434 69.290 68.868 -0.019 0.000 0.924 280 T HN 0.633 nan 8.240 nan 0.000 0.456 281 V N 1.738 121.625 119.914 -0.045 0.000 3.078 281 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 281 V C -2.653 173.405 176.094 -0.059 0.000 1.138 281 V CA -2.668 59.587 62.300 -0.074 0.000 1.007 281 V CB 2.024 33.798 31.823 -0.081 0.000 1.045 281 V HN 0.568 nan 8.190 nan 0.000 0.432 282 P HA 0.374 nan 4.420 nan 0.000 0.231 282 P C 0.870 178.183 177.300 0.022 0.000 1.811 282 P CA -0.187 62.901 63.100 -0.020 0.000 1.051 282 P CB 0.594 32.265 31.700 -0.049 0.000 1.951 283 L N 0.916 122.146 121.223 0.013 0.000 2.079 283 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 283 L C 2.282 179.176 176.870 0.041 0.000 1.081 283 L CA 0.987 55.837 54.840 0.017 0.000 0.752 283 L CB -0.648 41.414 42.059 0.004 0.000 0.896 283 L HN 0.222 nan 8.230 nan 0.000 0.433 284 L N -0.366 120.892 121.223 0.057 0.000 2.042 284 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 284 L C 2.515 179.433 176.870 0.080 0.000 1.076 284 L CA 1.969 56.844 54.840 0.059 0.000 0.749 284 L CB -0.692 41.406 42.059 0.065 0.000 0.893 284 L HN 0.244 nan 8.230 nan 0.000 0.432 285 H N -0.627 118.473 119.070 0.049 0.000 2.321 285 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 285 H C 2.105 177.462 175.328 0.048 0.000 1.087 285 H CA 1.969 58.066 56.048 0.081 0.000 1.319 285 H CB -0.136 29.732 29.762 0.177 0.000 1.379 285 H HN 0.437 nan 8.280 nan 0.000 0.501 286 A N 0.765 123.640 122.820 0.091 0.000 1.902 286 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 286 A C 2.607 180.175 177.584 -0.026 0.000 1.181 286 A CA 1.859 53.908 52.037 0.021 0.000 0.623 286 A CB -1.395 17.620 19.000 0.025 0.000 0.818 286 A HN 0.619 nan 8.150 nan 0.000 0.443 287 A N -0.041 122.769 122.820 -0.016 0.000 1.877 287 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 287 A C 2.111 179.672 177.584 -0.038 0.000 1.186 287 A CA 1.569 53.594 52.037 -0.020 0.000 0.620 287 A CB -0.653 18.342 19.000 -0.008 0.000 0.822 287 A HN 0.495 nan 8.150 nan 0.000 0.443 288 I N -1.111 119.424 120.570 -0.057 0.000 2.454 288 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 288 I C 2.055 178.119 176.117 -0.088 0.000 1.156 288 I CA 1.177 62.435 61.300 -0.070 0.000 1.433 288 I CB -0.180 37.772 38.000 -0.082 0.000 1.082 288 I HN 0.279 nan 8.210 nan 0.000 0.432 289 R N 0.477 120.905 120.500 -0.120 0.000 2.468 289 R HA 0.155 4.495 4.340 -0.000 0.000 0.280 289 R C -0.231 176.035 176.300 -0.058 0.000 0.963 289 R CA -0.064 55.975 56.100 -0.101 0.000 1.083 289 R CB 0.267 30.476 30.300 -0.151 0.000 1.200 289 R HN 0.217 nan 8.270 nan 0.000 0.541 290 E N 0.780 120.953 120.200 -0.045 0.000 2.269 290 E HA -0.174 4.175 4.350 -0.000 0.000 0.223 290 E C -0.960 175.628 176.600 -0.020 0.000 1.244 290 E CA 0.247 56.631 56.400 -0.026 0.000 0.713 290 E CB -0.764 28.924 29.700 -0.019 0.000 1.178 290 E HN 0.035 nan 8.360 nan 0.000 0.370 291 V N 2.149 122.052 119.914 -0.019 0.000 2.353 291 V HA 0.069 4.189 4.120 -0.000 0.000 0.264 291 V C 0.534 176.624 176.094 -0.007 0.000 1.049 291 V CA -0.349 61.946 62.300 -0.009 0.000 0.896 291 V CB 1.164 32.992 31.823 0.008 0.000 1.025 291 V HN 0.181 nan 8.190 nan 0.000 0.475 292 D N 4.773 125.168 120.400 -0.008 0.000 2.372 292 D HA 0.364 5.004 4.640 -0.000 0.000 0.243 292 D C -0.078 176.217 176.300 -0.009 0.000 1.121 292 D CA 0.188 54.184 54.000 -0.007 0.000 0.898 292 D CB 1.817 42.614 40.800 -0.004 0.000 1.202 292 D HN 0.339 nan 8.370 nan 0.000 0.428 293 I N 2.019 122.583 120.570 -0.009 0.000 2.390 293 I HA 0.199 4.369 4.170 -0.000 0.000 0.283 293 I C 0.114 176.225 176.117 -0.010 0.000 1.016 293 I CA -0.526 60.767 61.300 -0.013 0.000 1.151 293 I CB 0.871 38.861 38.000 -0.017 0.000 1.293 293 I HN -0.084 nan 8.210 nan 0.000 0.458 294 K N 4.506 124.901 120.400 -0.010 0.000 2.345 294 K HA 0.611 4.931 4.320 -0.000 0.000 0.255 294 K C 0.076 176.674 176.600 -0.003 0.000 0.934 294 K CA -0.618 55.664 56.287 -0.007 0.000 0.801 294 K CB 2.620 35.113 32.500 -0.013 0.000 1.137 294 K HN 0.677 nan 8.250 nan 0.000 0.424 295 G N 0.844 109.647 108.800 0.006 0.000 2.528 295 G HA2 0.500 4.460 3.960 -0.000 0.000 0.289 295 G HA3 0.500 4.460 3.960 -0.000 0.000 0.289 295 G C -1.097 173.832 174.900 0.049 0.000 1.192 295 G CA -0.429 44.685 45.100 0.022 0.000 0.921 295 G HN 0.335 nan 8.290 nan 0.000 0.512 296 V N 0.322 120.289 119.914 0.090 0.000 2.760 296 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 296 V C -1.615 174.617 176.094 0.230 0.000 1.077 296 V CA -0.717 61.678 62.300 0.160 0.000 0.910 296 V CB 1.920 33.821 31.823 0.130 0.000 1.008 296 V HN 0.643 nan 8.190 nan 0.000 0.424 297 F N 7.562 127.547 119.950 0.059 0.000 2.564 297 F HA 0.654 5.181 4.527 -0.000 0.000 0.368 297 F C 0.658 176.325 175.800 -0.222 0.000 1.127 297 F CA -0.648 57.304 58.000 -0.081 0.000 1.170 297 F CB -0.233 38.706 39.000 -0.101 0.000 1.397 297 F HN 0.746 nan 8.300 nan 0.000 0.493 298 R N 1.479 121.626 120.500 -0.588 0.000 4.022 298 R HA -0.296 4.044 4.340 -0.000 0.000 0.233 298 R C -1.240 174.577 176.300 -0.806 0.000 0.305 298 R CA 1.993 57.522 56.100 -0.953 0.000 0.879 298 R CB -1.464 27.939 30.300 -1.495 0.000 0.973 298 R HN 0.697 nan 8.270 nan 0.000 0.570 299 Y N -1.653 118.390 120.300 -0.429 0.000 2.810 299 Y HA 0.563 5.113 4.550 -0.000 0.000 0.355 299 Y C -1.122 174.525 175.900 -0.421 0.000 1.211 299 Y CA -1.395 56.301 58.100 -0.674 0.000 1.112 299 Y CB 0.719 39.113 38.460 -0.110 0.000 1.383 299 Y HN 0.989 nan 8.280 nan 0.000 0.458 300 C N 0.076 119.308 119.300 -0.113 0.000 2.891 300 C HA 0.686 5.146 4.460 -0.000 0.000 0.342 300 C C -0.708 174.365 174.990 0.138 0.000 1.126 300 C CA -0.949 57.945 59.018 -0.208 0.000 1.322 300 C CB 1.197 28.533 27.740 -0.672 0.000 1.763 300 C HN 1.118 nan 8.230 nan 0.000 0.491 301 N N 1.536 120.463 118.700 0.378 0.000 2.727 301 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 301 N C 0.738 176.402 175.510 0.256 0.000 1.040 301 N CA 1.461 54.724 53.050 0.355 0.000 0.712 301 N CB -1.241 37.405 38.487 0.265 0.000 0.912 301 N HN 1.184 nan 8.380 nan 0.000 0.545 302 T N -5.911 108.819 114.554 0.293 0.000 2.955 302 T HA 0.072 4.422 4.350 -0.000 0.000 0.251 302 T C 1.524 176.206 174.700 -0.031 0.000 1.002 302 T CA -0.322 61.844 62.100 0.111 0.000 0.970 302 T CB -0.016 68.862 68.868 0.018 0.000 1.091 302 T HN 0.360 nan 8.240 nan 0.000 0.495 303 W N 2.323 123.460 121.300 -0.272 0.000 2.332 303 W HA -0.014 4.646 4.660 -0.000 0.000 0.321 303 W C -1.084 175.192 176.519 -0.405 0.000 1.219 303 W CA 1.506 58.558 57.345 -0.488 0.000 1.277 303 W CB -1.451 27.347 29.460 -1.103 0.000 1.161 303 W HN 0.303 nan 8.180 nan 0.000 0.476 304 P HA -0.170 nan 4.420 nan 0.000 0.215 304 P C 1.788 179.066 177.300 -0.036 0.000 1.153 304 P CA 1.693 64.773 63.100 -0.033 0.000 0.853 304 P CB -0.244 31.494 31.700 0.063 0.000 0.788 305 V N -0.063 119.828 119.914 -0.038 0.000 2.358 305 V HA -0.232 3.888 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 2.199 64.473 62.300 -0.042 0.000 1.035 305 V CB -1.624 30.188 31.823 -0.019 0.000 0.658 305 V HN 0.090 nan 8.190 nan 0.000 0.452 306 A N -0.162 122.558 122.820 -0.166 0.000 1.902 306 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 306 A C 2.167 179.645 177.584 -0.176 0.000 1.181 306 A CA 1.930 53.834 52.037 -0.222 0.000 0.623 306 A CB -0.544 18.210 19.000 -0.410 0.000 0.818 306 A HN 0.510 nan 8.150 nan 0.000 0.443 307 I N -0.358 120.117 120.570 -0.158 0.000 2.286 307 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 307 I C 2.626 178.706 176.117 -0.062 0.000 1.115 307 I CA 1.387 62.629 61.300 -0.096 0.000 1.392 307 I CB -0.250 37.723 38.000 -0.044 0.000 1.065 307 I HN 0.234 nan 8.210 nan 0.000 0.418 308 S N 0.359 116.030 115.700 -0.049 0.000 2.368 308 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 308 S C 2.014 176.590 174.600 -0.040 0.000 1.030 308 S CA 1.194 59.374 58.200 -0.032 0.000 0.999 308 S CB -0.114 63.074 63.200 -0.020 0.000 0.844 308 S HN 0.308 nan 8.310 nan 0.000 0.459 309 M N 0.872 120.440 119.600 -0.054 0.000 2.175 309 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 309 M C 2.022 178.289 176.300 -0.055 0.000 1.063 309 M CA 1.246 56.515 55.300 -0.053 0.000 1.119 309 M CB -1.320 31.243 32.600 -0.062 0.000 1.377 309 M HN 0.303 nan 8.290 nan 0.000 0.415 310 L N -0.496 120.686 121.223 -0.068 0.000 2.072 310 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 310 L C 2.677 179.515 176.870 -0.053 0.000 1.079 310 L CA 1.014 55.815 54.840 -0.066 0.000 0.752 310 L CB -0.829 41.180 42.059 -0.083 0.000 0.906 310 L HN 0.236 nan 8.230 nan 0.000 0.436 311 A N -0.127 122.663 122.820 -0.049 0.000 2.015 311 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 311 A C 2.325 179.890 177.584 -0.033 0.000 1.163 311 A CA 1.758 53.771 52.037 -0.040 0.000 0.646 311 A CB -0.469 18.511 19.000 -0.033 0.000 0.806 311 A HN 0.506 nan 8.150 nan 0.000 0.448 312 S N -1.733 113.948 115.700 -0.031 0.000 2.605 312 S HA 0.161 4.631 4.470 -0.000 0.000 0.217 312 S C 0.410 174.995 174.600 -0.026 0.000 0.958 312 S CA 0.335 58.520 58.200 -0.025 0.000 0.919 312 S CB 0.034 63.221 63.200 -0.022 0.000 0.780 312 S HN 0.366 nan 8.310 nan 0.000 0.507 313 K N 0.623 121.005 120.400 -0.031 0.000 3.071 313 K HA -0.125 4.195 4.320 -0.000 0.000 0.265 313 K C 0.481 177.065 176.600 -0.027 0.000 1.060 313 K CA 0.865 57.134 56.287 -0.029 0.000 0.767 313 K CB -2.864 29.622 32.500 -0.025 0.000 1.241 313 K HN 0.516 nan 8.250 nan 0.000 0.486 314 S N -0.626 115.057 115.700 -0.029 0.000 2.527 314 S HA 0.091 4.561 4.470 -0.000 0.000 0.222 314 S C 0.795 175.378 174.600 -0.028 0.000 0.985 314 S CA 0.434 58.617 58.200 -0.027 0.000 0.921 314 S CB 0.666 63.850 63.200 -0.027 0.000 0.772 314 S HN 0.311 nan 8.310 nan 0.000 0.529 315 V N 1.618 121.512 119.914 -0.034 0.000 3.012 315 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 315 V C -2.062 174.011 176.094 -0.035 0.000 1.166 315 V CA -1.045 61.234 62.300 -0.035 0.000 0.974 315 V CB 2.449 34.246 31.823 -0.043 0.000 1.040 315 V HN 0.159 nan 8.190 nan 0.000 0.428 316 N N 3.333 122.015 118.700 -0.030 0.000 2.573 316 N HA 0.347 5.087 4.740 -0.000 0.000 0.262 316 N C 0.182 175.676 175.510 -0.027 0.000 1.029 316 N CA 0.082 53.115 53.050 -0.028 0.000 0.882 316 N CB 1.723 40.196 38.487 -0.022 0.000 1.204 316 N HN 0.611 nan 8.380 nan 0.000 0.519 317 V N 1.113 121.007 119.914 -0.033 0.000 3.506 317 V HA 0.166 4.286 4.120 -0.000 0.000 0.263 317 V C 1.737 177.819 176.094 -0.020 0.000 1.203 317 V CA 0.627 62.909 62.300 -0.029 0.000 1.133 317 V CB -0.494 31.304 31.823 -0.042 0.000 0.802 317 V HN 0.410 nan 8.190 nan 0.000 0.459 318 K N 1.263 121.652 120.400 -0.020 0.000 2.089 318 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 318 K C -0.129 176.464 176.600 -0.010 0.000 1.048 318 K CA 2.264 58.543 56.287 -0.014 0.000 0.926 318 K CB -1.499 30.992 32.500 -0.015 0.000 0.714 318 K HN 0.472 nan 8.250 nan 0.000 0.448 319 P HA -0.132 nan 4.420 nan 0.000 0.223 319 P C 0.854 178.152 177.300 -0.003 0.000 1.144 319 P CA 1.004 64.098 63.100 -0.010 0.000 0.783 319 P CB 0.037 31.731 31.700 -0.010 0.000 0.771 320 L N -1.889 119.334 121.223 0.000 0.000 2.217 320 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 320 L C 0.674 177.558 176.870 0.022 0.000 1.107 320 L CA 0.445 55.291 54.840 0.010 0.000 0.783 320 L CB -0.572 41.492 42.059 0.008 0.000 0.919 320 L HN -0.206 nan 8.230 nan 0.000 0.442 321 V N 0.948 120.873 119.914 0.018 0.000 2.415 321 V HA -0.011 4.109 4.120 -0.000 0.000 0.267 321 V C 1.372 177.481 176.094 0.024 0.000 1.042 321 V CA 0.706 63.024 62.300 0.030 0.000 1.000 321 V CB 0.779 32.614 31.823 0.020 0.000 1.015 321 V HN 0.411 nan 8.190 nan 0.000 0.478 322 T N 0.620 115.219 114.554 0.075 0.000 2.990 322 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 322 T C 0.376 175.083 174.700 0.012 0.000 1.041 322 T CA 0.222 62.375 62.100 0.088 0.000 1.010 322 T CB 0.124 69.119 68.868 0.211 0.000 1.003 322 T HN 0.644 nan 8.240 nan 0.000 0.499 323 H N 0.752 119.811 119.070 -0.018 0.000 3.046 323 H HA 0.691 5.247 4.556 -0.000 0.000 0.361 323 H C -0.910 174.365 175.328 -0.088 0.000 1.235 323 H CA -1.125 54.870 56.048 -0.088 0.000 1.146 323 H CB 1.458 31.218 29.762 -0.004 0.000 1.859 323 H HN 0.348 nan 8.280 nan 0.000 0.548 324 R N 1.436 121.827 120.500 -0.181 0.000 2.522 324 R HA 0.650 4.990 4.340 -0.000 0.000 0.283 324 R C -2.009 174.111 176.300 -0.300 0.000 1.074 324 R CA -0.731 55.311 56.100 -0.097 0.000 0.925 324 R CB 1.263 31.530 30.300 -0.056 0.000 1.205 324 R HN 0.240 nan 8.270 nan 0.000 0.436 325 F N 2.019 121.986 119.950 0.027 0.000 2.593 325 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 325 F C -2.175 173.617 175.800 -0.014 0.000 1.060 325 F CA -2.652 55.356 58.000 0.014 0.000 0.940 325 F CB 2.074 41.089 39.000 0.025 0.000 1.268 325 F HN 0.390 nan 8.300 nan 0.000 0.475 326 P HA 0.086 nan 4.420 nan 0.000 0.276 326 P C 0.773 178.106 177.300 0.056 0.000 1.244 326 P CA -0.320 62.815 63.100 0.058 0.000 0.801 326 P CB 1.411 33.129 31.700 0.029 0.000 1.006 327 L N 2.418 123.638 121.223 -0.004 0.000 2.051 327 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 327 L C 1.965 178.821 176.870 -0.023 0.000 1.076 327 L CA 2.182 57.009 54.840 -0.022 0.000 0.758 327 L CB -1.479 40.545 42.059 -0.058 0.000 0.890 327 L HN 0.297 nan 8.230 nan 0.000 0.433 328 E N -0.189 120.002 120.200 -0.015 0.000 2.267 328 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 328 E C 1.195 177.786 176.600 -0.016 0.000 0.998 328 E CA 1.106 57.496 56.400 -0.017 0.000 0.830 328 E CB -0.148 29.548 29.700 -0.006 0.000 0.751 328 E HN 0.485 nan 8.360 nan 0.000 0.491 329 K N -0.136 120.270 120.400 0.010 0.000 2.681 329 K HA 0.331 4.651 4.320 -0.000 0.000 0.211 329 K C 1.046 177.573 176.600 -0.122 0.000 1.075 329 K CA 0.132 56.415 56.287 -0.007 0.000 1.141 329 K CB 0.851 33.429 32.500 0.130 0.000 0.896 329 K HN 0.042 nan 8.250 nan 0.000 0.470 330 A N 0.813 123.569 122.820 -0.107 0.000 1.908 330 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 330 A C 1.878 179.359 177.584 -0.171 0.000 1.181 330 A CA 1.383 53.352 52.037 -0.114 0.000 0.627 330 A CB -0.223 18.700 19.000 -0.128 0.000 0.818 330 A HN 0.249 nan 8.150 nan 0.000 0.445 331 L N -0.442 120.637 121.223 -0.240 0.000 2.046 331 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 331 L C 2.400 179.144 176.870 -0.211 0.000 1.077 331 L CA 2.124 56.796 54.840 -0.281 0.000 0.747 331 L CB -0.701 41.233 42.059 -0.208 0.000 0.896 331 L HN 0.364 nan 8.230 nan 0.000 0.432 332 E N -0.529 119.536 120.200 -0.224 0.000 2.110 332 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 332 E C 2.308 178.591 176.600 -0.528 0.000 0.988 332 E CA 1.187 57.433 56.400 -0.256 0.000 0.804 332 E CB -0.399 29.200 29.700 -0.169 0.000 0.745 332 E HN 0.468 nan 8.360 nan 0.000 0.458 333 A N 0.080 122.401 122.820 -0.832 0.000 1.902 333 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 333 A C 1.855 179.228 177.584 -0.353 0.000 1.181 333 A CA 1.152 52.600 52.037 -0.980 0.000 0.623 333 A CB -0.698 17.882 19.000 -0.701 0.000 0.818 333 A HN 0.222 nan 8.150 nan 0.000 0.443 334 F N 0.420 120.128 119.950 -0.403 0.000 2.206 334 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 334 F C 2.474 178.251 175.800 -0.038 0.000 1.090 334 F CA 1.387 59.193 58.000 -0.324 0.000 1.323 334 F CB -0.132 38.335 39.000 -0.889 0.000 1.028 334 F HN 0.217 nan 8.300 nan 0.000 0.492 335 E N -0.476 119.786 120.200 0.103 0.000 2.150 335 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 335 E C 2.225 178.901 176.600 0.128 0.000 0.985 335 E CA 1.533 58.049 56.400 0.194 0.000 0.814 335 E CB -0.758 29.011 29.700 0.114 0.000 0.752 335 E HN 0.311 nan 8.360 nan 0.000 0.466 336 T N 1.145 115.717 114.554 0.031 0.000 2.777 336 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 336 T C 1.576 176.286 174.700 0.018 0.000 1.040 336 T CA 0.875 62.980 62.100 0.008 0.000 1.141 336 T CB -0.406 68.462 68.868 -0.000 0.000 0.868 336 T HN 0.168 nan 8.240 nan 0.000 0.444 337 F N 1.902 121.797 119.950 -0.092 0.000 2.126 337 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 337 F C 2.328 178.129 175.800 0.002 0.000 1.096 337 F CA 1.464 59.417 58.000 -0.077 0.000 1.255 337 F CB -0.070 38.837 39.000 -0.156 0.000 0.997 337 F HN -0.038 nan 8.300 nan 0.000 0.479 338 K N 0.263 120.875 120.400 0.353 0.000 2.209 338 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 338 K C 1.617 178.268 176.600 0.084 0.000 1.048 338 K CA 0.884 57.332 56.287 0.268 0.000 0.940 338 K CB 0.014 32.697 32.500 0.304 0.000 0.729 338 K HN 0.051 nan 8.250 nan 0.000 0.451 339 K N -0.348 120.073 120.400 0.034 0.000 2.574 339 K HA -0.019 4.301 4.320 -0.000 0.000 0.193 339 K C 1.170 177.737 176.600 -0.055 0.000 1.035 339 K CA 0.936 57.220 56.287 -0.005 0.000 0.982 339 K CB -0.136 32.360 32.500 -0.006 0.000 0.795 339 K HN 0.473 nan 8.250 nan 0.000 0.491 340 G N 1.459 110.186 108.800 -0.122 0.000 2.196 340 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.268 340 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.268 340 G C 0.023 174.832 174.900 -0.152 0.000 0.975 340 G CA 0.634 45.636 45.100 -0.163 0.000 0.648 340 G HN 0.342 nan 8.290 nan 0.000 0.538 341 L N 0.902 122.047 121.223 -0.130 0.000 2.312 341 L HA 0.752 5.092 4.340 -0.000 0.000 0.281 341 L C 0.814 177.621 176.870 -0.105 0.000 1.070 341 L CA 1.138 55.926 54.840 -0.086 0.000 0.805 341 L CB 1.119 43.155 42.059 -0.038 0.000 1.174 341 L HN 1.872 nan 8.230 nan 0.000 0.434 342 G N 3.090 111.863 108.800 -0.044 0.000 2.566 342 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.599 342 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.599 342 G C -0.678 174.193 174.900 -0.047 0.000 1.292 342 G CA -0.236 44.864 45.100 0.001 0.000 0.922 342 G HN 0.819 nan 8.290 nan 0.000 0.514 343 L N -0.798 120.423 121.223 -0.004 0.000 3.031 343 L HA 0.635 4.975 4.340 -0.000 0.000 0.167 343 L C 0.761 177.642 176.870 0.018 0.000 1.203 343 L CA 1.351 56.184 54.840 -0.012 0.000 0.857 343 L CB -0.182 41.884 42.059 0.011 0.000 1.368 343 L HN 0.750 nan 8.230 nan 0.000 0.534 344 K N 0.593 121.028 120.400 0.059 0.000 2.358 344 K HA 0.550 4.870 4.320 -0.000 0.000 0.260 344 K C -1.243 175.428 176.600 0.118 0.000 0.956 344 K CA -0.154 56.185 56.287 0.087 0.000 0.834 344 K CB 0.749 33.287 32.500 0.064 0.000 1.102 344 K HN 0.107 nan 8.250 nan 0.000 0.431 345 I N 5.188 125.846 120.570 0.147 0.000 2.336 345 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 345 I C -0.102 176.099 176.117 0.140 0.000 0.991 345 I CA -0.677 60.738 61.300 0.191 0.000 1.227 345 I CB 1.297 39.429 38.000 0.220 0.000 1.366 345 I HN 0.371 nan 8.210 nan 0.000 0.466 346 M N 7.034 126.725 119.600 0.152 0.000 2.300 346 M HA 0.491 4.971 4.480 -0.000 0.000 0.348 346 M C -0.638 175.743 176.300 0.136 0.000 1.151 346 M CA -0.545 54.818 55.300 0.105 0.000 1.046 346 M CB 1.792 34.438 32.600 0.078 0.000 1.647 346 M HN 0.404 nan 8.290 nan 0.000 0.451 347 L N 4.049 125.319 121.223 0.079 0.000 2.322 347 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 347 L C -0.011 176.863 176.870 0.007 0.000 1.014 347 L CA -0.863 54.019 54.840 0.070 0.000 0.815 347 L CB 1.273 43.355 42.059 0.038 0.000 1.247 347 L HN 0.443 nan 8.230 nan 0.000 0.421 348 K N 2.666 123.056 120.400 -0.017 0.000 2.334 348 K HA 0.266 4.586 4.320 -0.000 0.000 0.265 348 K C 0.049 176.553 176.600 -0.160 0.000 1.039 348 K CA -0.338 55.878 56.287 -0.118 0.000 0.920 348 K CB 1.450 33.880 32.500 -0.117 0.000 1.160 348 K HN 0.658 nan 8.250 nan 0.000 0.451 349 C N 0.484 119.654 119.300 -0.217 0.000 2.594 349 C HA 0.062 4.522 4.460 -0.000 0.000 0.265 349 C C 0.812 175.642 174.990 -0.266 0.000 1.351 349 C CA -0.086 58.806 59.018 -0.210 0.000 1.744 349 C CB -0.294 27.331 27.740 -0.193 0.000 1.890 349 C HN 0.655 nan 8.230 nan 0.000 0.551 350 D N 0.951 121.125 120.400 -0.377 0.000 2.443 350 D HA 0.210 4.850 4.640 -0.000 0.000 0.221 350 D C -1.765 174.377 176.300 -0.262 0.000 1.097 350 D CA -1.824 51.964 54.000 -0.353 0.000 0.865 350 D CB 1.327 41.839 40.800 -0.480 0.000 1.034 350 D HN 0.052 nan 8.370 nan 0.000 0.511 351 P HA -0.139 nan 4.420 nan 0.000 0.219 351 P C 1.253 178.501 177.300 -0.087 0.000 1.146 351 P CA 0.952 63.988 63.100 -0.106 0.000 0.808 351 P CB 0.229 31.890 31.700 -0.065 0.000 0.779 352 S N -2.434 113.213 115.700 -0.087 0.000 2.522 352 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 352 S C 0.527 175.100 174.600 -0.045 0.000 0.986 352 S CA 0.444 58.615 58.200 -0.047 0.000 0.929 352 S CB -0.526 62.661 63.200 -0.022 0.000 0.769 352 S HN 0.022 nan 8.310 nan 0.000 0.529 353 D N 0.081 120.419 120.400 -0.104 0.000 2.318 353 D HA 0.208 4.848 4.640 -0.000 0.000 0.233 353 D C -0.246 175.948 176.300 -0.177 0.000 1.348 353 D CA -0.213 53.749 54.000 -0.062 0.000 0.983 353 D CB 0.999 41.838 40.800 0.065 0.000 1.416 353 D HN -0.053 nan 8.370 nan 0.000 0.558 354 Q N 1.773 121.516 119.800 -0.095 0.000 2.220 354 Q HA 0.235 4.575 4.340 -0.000 0.000 0.205 354 Q C -0.166 175.828 176.000 -0.011 0.000 0.865 354 Q CA -0.040 55.703 55.803 -0.101 0.000 0.960 354 Q CB 0.120 28.813 28.738 -0.074 0.000 1.097 354 Q HN 0.521 nan 8.270 nan 0.000 0.493 355 N N 1.275 120.015 118.700 0.065 0.000 2.379 355 N HA 0.192 4.932 4.740 -0.000 0.000 0.260 355 N C -2.456 173.162 175.510 0.180 0.000 1.254 355 N CA -1.389 51.722 53.050 0.102 0.000 0.958 355 N CB 0.476 39.027 38.487 0.107 0.000 1.208 355 N HN -0.095 nan 8.380 nan 0.000 0.532 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.182 63.100 0.136 0.000 0.800 356 P CB 0.000 31.741 31.700 0.068 0.000 0.726