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 1pl8_1_C DATA FIRST_RESID 1 DATA SEQUENCE AAAAKPNNLS LVVHGPGDLR LENYPIPEPG PNEVLLRMHS VGICGSDVHY DATA SEQUENCE WEYGRIGNFI VKKPMVLGHE ASGTVEKVGS SVKHLKPGDR VAIEPGAPRE DATA SEQUENCE NDEFCKMGRY NLSPSIFFCA TPPDDGNLCR FYKHNAAFCY KLPDNVTFEE DATA SEQUENCE GALIEPLSVG IHACRRGGVT LGHKVLVCGA GPIGMVTLLV AKAMGAAQVV DATA SEQUENCE VTDLSATRLS KAKEIGADLV LQISKESPQE IARKVEGQLG CKPEVTIECT DATA SEQUENCE GAEASIQAGI YATRSGGTLV LVGLGSEMTT VPLLHAAIRE VDIKGVFRYC DATA SEQUENCE NTWPVAISML ASKSVNVKPL VTHRFPLEKA LEAFETFKKG LGLKIMLKCD DATA SEQUENCE PSDQNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 A N 0.684 123.502 122.820 -0.004 0.000 2.406 2 A HA 0.710 5.030 4.320 -0.000 0.000 0.243 2 A C 0.957 178.539 177.584 -0.004 0.000 1.082 2 A CA 0.404 52.438 52.037 -0.006 0.000 0.786 2 A CB -0.131 18.864 19.000 -0.008 0.000 1.029 2 A HN 2.581 nan 8.150 nan 0.000 0.495 3 A N 0.497 123.314 122.820 -0.005 0.000 2.466 3 A HA 0.515 4.835 4.320 -0.000 0.000 0.238 3 A C 0.921 178.503 177.584 -0.004 0.000 1.074 3 A CA 0.234 52.269 52.037 -0.003 0.000 0.774 3 A CB -0.425 18.572 19.000 -0.004 0.000 1.015 3 A HN 2.245 nan 8.150 nan 0.000 0.498 4 A N 1.566 124.387 122.820 0.000 0.000 2.498 4 A HA 0.457 4.777 4.320 -0.000 0.000 0.239 4 A C 0.461 178.044 177.584 -0.001 0.000 1.068 4 A CA 0.097 52.135 52.037 0.002 0.000 0.766 4 A CB -0.072 18.933 19.000 0.008 0.000 1.003 4 A HN 0.757 nan 8.150 nan 0.000 0.497 5 K N 1.748 122.145 120.400 -0.004 0.000 2.098 5 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 5 K C -1.874 174.723 176.600 -0.005 0.000 0.999 5 K CA -1.235 55.042 56.287 -0.017 0.000 0.924 5 K CB 0.258 32.745 32.500 -0.022 0.000 1.028 5 K HN 0.656 nan 8.250 nan 0.000 0.466 6 P HA 0.131 nan 4.420 nan 0.000 0.274 6 P C -1.186 176.149 177.300 0.058 0.000 1.256 6 P CA -0.488 62.622 63.100 0.017 0.000 0.795 6 P CB 0.486 32.123 31.700 -0.104 0.000 1.038 7 N N -0.771 118.028 118.700 0.164 0.000 2.381 7 N HA 0.338 5.078 4.740 -0.000 0.000 0.294 7 N C -0.620 175.059 175.510 0.281 0.000 1.216 7 N CA -0.820 52.327 53.050 0.162 0.000 0.803 7 N CB 0.880 39.437 38.487 0.116 0.000 1.372 7 N HN 0.198 nan 8.380 nan 0.000 0.500 8 N N 0.648 119.486 118.700 0.230 0.000 2.703 8 N HA 0.201 4.941 4.740 -0.000 0.000 0.283 8 N C -1.675 173.934 175.510 0.165 0.000 1.851 8 N CA -0.538 52.669 53.050 0.260 0.000 0.826 8 N CB -0.074 38.595 38.487 0.304 0.000 1.239 8 N HN 0.663 nan 8.380 nan 0.000 0.495 9 L N 0.994 122.279 121.223 0.104 0.000 2.525 9 L HA 0.291 4.631 4.340 -0.000 0.000 0.278 9 L C -0.323 176.553 176.870 0.010 0.000 1.218 9 L CA 0.909 55.787 54.840 0.064 0.000 0.878 9 L CB 0.354 42.428 42.059 0.025 0.000 1.127 9 L HN 0.285 nan 8.230 nan 0.000 0.492 10 S N 4.556 120.251 115.700 -0.008 0.000 2.569 10 S HA 0.576 5.045 4.470 -0.000 0.000 0.280 10 S C -1.186 173.350 174.600 -0.107 0.000 1.111 10 S CA -0.691 57.434 58.200 -0.125 0.000 0.887 10 S CB 1.711 64.688 63.200 -0.372 0.000 1.095 10 S HN 0.605 nan 8.310 nan 0.000 0.476 11 L N 3.329 124.466 121.223 -0.144 0.000 2.261 11 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 11 L C -1.201 175.583 176.870 -0.144 0.000 1.059 11 L CA -0.049 54.694 54.840 -0.161 0.000 0.816 11 L CB 0.330 42.267 42.059 -0.203 0.000 1.191 11 L HN 0.475 nan 8.230 nan 0.000 0.431 12 V N 5.414 125.283 119.914 -0.076 0.000 2.604 12 V HA 0.477 4.596 4.120 -0.000 0.000 0.305 12 V C -0.468 175.658 176.094 0.054 0.000 1.043 12 V CA -0.883 61.411 62.300 -0.010 0.000 0.888 12 V CB 1.950 33.836 31.823 0.105 0.000 0.995 12 V HN 0.478 nan 8.190 nan 0.000 0.429 13 V N 3.942 123.878 119.914 0.036 0.000 2.370 13 V HA 0.420 4.540 4.120 -0.000 0.000 0.279 13 V C 0.699 176.849 176.094 0.094 0.000 1.029 13 V CA 0.051 62.423 62.300 0.121 0.000 0.870 13 V CB 0.915 32.831 31.823 0.156 0.000 0.984 13 V HN 0.951 nan 8.190 nan 0.000 0.451 14 H N 4.886 124.005 119.070 0.081 0.000 2.582 14 H HA 0.403 4.959 4.556 -0.001 0.000 0.269 14 H C 0.844 176.219 175.328 0.077 0.000 0.962 14 H CA 0.747 56.837 56.048 0.071 0.000 1.230 14 H CB 1.501 31.298 29.762 0.057 0.000 1.445 14 H HN 0.802 nan 8.280 nan 0.000 0.528 15 G N 0.507 109.432 108.800 0.208 0.000 2.320 15 G HA2 0.124 4.084 3.960 -0.000 0.000 0.296 15 G HA3 0.124 4.084 3.960 -0.000 0.000 0.296 15 G C -3.046 171.933 174.900 0.131 0.000 1.306 15 G CA -1.153 44.037 45.100 0.149 0.000 0.836 15 G HN -0.265 nan 8.290 nan 0.000 0.517 16 P HA 0.273 nan 4.420 nan 0.000 0.261 16 P C 1.028 178.286 177.300 -0.070 0.000 1.183 16 P CA 2.100 65.184 63.100 -0.026 0.000 0.761 16 P CB 0.707 32.373 31.700 -0.056 0.000 0.785 17 G N 2.516 111.201 108.800 -0.191 0.000 2.180 17 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 17 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 17 G C 0.075 175.059 174.900 0.139 0.000 0.989 17 G CA 0.147 45.137 45.100 -0.183 0.000 0.692 17 G HN 0.618 nan 8.290 nan 0.000 0.526 18 D N -0.060 120.469 120.400 0.216 0.000 2.458 18 D HA 0.498 5.138 4.640 -0.000 0.000 0.258 18 D C -0.275 176.162 176.300 0.230 0.000 1.134 18 D CA -0.545 53.571 54.000 0.193 0.000 0.915 18 D CB 0.432 41.314 40.800 0.136 0.000 1.028 18 D HN 0.174 nan 8.370 nan 0.000 0.508 19 L N 3.624 124.951 121.223 0.174 0.000 2.307 19 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 19 L C -0.639 176.173 176.870 -0.097 0.000 1.023 19 L CA -0.202 54.601 54.840 -0.063 0.000 0.810 19 L CB 0.945 42.696 42.059 -0.513 0.000 1.231 19 L HN 0.230 nan 8.230 nan 0.000 0.423 20 R N 4.831 125.292 120.500 -0.065 0.000 2.740 20 R HA 0.614 4.954 4.340 -0.000 0.000 0.273 20 R C -1.565 174.705 176.300 -0.050 0.000 0.998 20 R CA -0.958 55.108 56.100 -0.057 0.000 0.900 20 R CB 1.755 32.036 30.300 -0.033 0.000 1.223 20 R HN 0.511 nan 8.270 nan 0.000 0.466 21 L N 2.790 123.982 121.223 -0.052 0.000 2.280 21 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 21 L C -0.177 176.709 176.870 0.026 0.000 1.023 21 L CA -0.176 54.644 54.840 -0.033 0.000 0.819 21 L CB 1.026 43.050 42.059 -0.057 0.000 1.212 21 L HN 0.702 nan 8.230 nan 0.000 0.420 22 E N 2.022 122.275 120.200 0.089 0.000 2.408 22 E HA 0.342 4.691 4.350 -0.000 0.000 0.275 22 E C -1.395 175.332 176.600 0.212 0.000 0.935 22 E CA -1.097 55.387 56.400 0.140 0.000 0.775 22 E CB 2.014 31.825 29.700 0.186 0.000 1.277 22 E HN 0.313 nan 8.360 nan 0.000 0.455 23 N N 0.498 119.302 118.700 0.174 0.000 2.499 23 N HA 0.237 4.977 4.740 -0.000 0.000 0.281 23 N C -1.778 173.894 175.510 0.270 0.000 1.098 23 N CA 0.062 53.232 53.050 0.199 0.000 0.979 23 N CB 0.569 39.121 38.487 0.109 0.000 1.121 23 N HN 0.432 nan 8.380 nan 0.000 0.466 24 Y N 1.605 121.938 120.300 0.055 0.000 2.598 24 Y HA 0.479 5.029 4.550 -0.001 0.000 0.340 24 Y C -1.824 174.108 175.900 0.053 0.000 1.038 24 Y CA -2.364 55.769 58.100 0.055 0.000 1.100 24 Y CB 1.874 40.375 38.460 0.068 0.000 1.281 24 Y HN 0.539 nan 8.280 nan 0.000 0.488 25 P HA 0.042 nan 4.420 nan 0.000 0.272 25 P C -0.981 176.389 177.300 0.115 0.000 1.240 25 P CA -0.144 63.007 63.100 0.084 0.000 0.791 25 P CB 0.525 32.248 31.700 0.037 0.000 0.978 26 I N 2.564 123.161 120.570 0.044 0.000 2.379 26 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 26 I C -1.867 174.255 176.117 0.007 0.000 1.063 26 I CA -2.447 58.858 61.300 0.007 0.000 1.351 26 I CB -0.430 37.484 38.000 -0.144 0.000 1.410 26 I HN 0.203 nan 8.210 nan 0.000 0.505 27 P HA 0.128 nan 4.420 nan 0.000 0.269 27 P C -0.375 176.907 177.300 -0.030 0.000 1.215 27 P CA -0.099 63.007 63.100 0.010 0.000 0.780 27 P CB 0.673 32.376 31.700 0.005 0.000 0.898 28 E N 2.977 123.152 120.200 -0.042 0.000 2.155 28 E HA 0.317 4.667 4.350 -0.000 0.000 0.264 28 E C -2.450 174.112 176.600 -0.062 0.000 0.886 28 E CA -2.880 53.490 56.400 -0.051 0.000 0.752 28 E CB 0.525 30.198 29.700 -0.045 0.000 1.133 28 E HN 0.240 nan 8.360 nan 0.000 0.414 29 P HA 0.196 nan 4.420 nan 0.000 0.271 29 P C 0.197 177.456 177.300 -0.068 0.000 1.220 29 P CA -0.222 62.832 63.100 -0.076 0.000 0.768 29 P CB 1.245 32.906 31.700 -0.064 0.000 0.848 30 G N 3.781 112.533 108.800 -0.080 0.000 2.621 30 G HA2 0.201 4.161 3.960 -0.000 0.000 0.271 30 G HA3 0.201 4.161 3.960 -0.000 0.000 0.271 30 G C -1.575 173.290 174.900 -0.058 0.000 1.236 30 G CA -1.211 43.849 45.100 -0.067 0.000 0.958 30 G HN 0.265 nan 8.290 nan 0.000 0.512 31 P HA -0.096 nan 4.420 nan 0.000 0.216 31 P C 0.736 178.015 177.300 -0.037 0.000 1.150 31 P CA 1.330 64.408 63.100 -0.037 0.000 0.843 31 P CB 0.088 31.769 31.700 -0.031 0.000 0.787 32 N N -1.286 117.387 118.700 -0.046 0.000 2.328 32 N HA 0.129 4.869 4.740 -0.000 0.000 0.247 32 N C -0.171 175.305 175.510 -0.056 0.000 1.165 32 N CA -0.054 52.972 53.050 -0.039 0.000 0.873 32 N CB 0.359 38.823 38.487 -0.038 0.000 1.125 32 N HN 0.234 nan 8.380 nan 0.000 0.513 33 E N -0.006 120.152 120.200 -0.070 0.000 2.339 33 E HA 0.616 4.966 4.350 -0.000 0.000 0.262 33 E C -0.832 175.727 176.600 -0.068 0.000 0.934 33 E CA -1.239 55.106 56.400 -0.091 0.000 0.802 33 E CB 2.428 32.049 29.700 -0.132 0.000 1.275 33 E HN -0.053 nan 8.360 nan 0.000 0.427 34 V N -0.952 118.925 119.914 -0.060 0.000 2.962 34 V HA 0.577 4.697 4.120 -0.000 0.000 0.313 34 V C -1.138 174.941 176.094 -0.024 0.000 1.099 34 V CA -1.156 61.121 62.300 -0.038 0.000 0.971 34 V CB 1.609 33.411 31.823 -0.034 0.000 1.028 34 V HN 0.495 nan 8.190 nan 0.000 0.430 35 L N 4.313 125.538 121.223 0.004 0.000 2.275 35 L HA 0.658 4.998 4.340 -0.000 0.000 0.288 35 L C -0.846 176.092 176.870 0.114 0.000 1.046 35 L CA -0.211 54.657 54.840 0.047 0.000 0.805 35 L CB 0.972 43.059 42.059 0.047 0.000 1.193 35 L HN 0.640 nan 8.230 nan 0.000 0.426 36 L N 5.217 126.534 121.223 0.157 0.000 2.329 36 L HA 0.505 4.845 4.340 -0.000 0.000 0.279 36 L C 0.151 177.119 176.870 0.163 0.000 1.014 36 L CA -0.397 54.543 54.840 0.166 0.000 0.814 36 L CB 1.316 43.477 42.059 0.169 0.000 1.257 36 L HN 0.672 nan 8.230 nan 0.000 0.424 37 R N 3.387 123.939 120.500 0.087 0.000 2.235 37 R HA 0.316 4.656 4.340 -0.000 0.000 0.338 37 R C -0.293 175.912 176.300 -0.159 0.000 1.087 37 R CA -0.724 55.279 56.100 -0.161 0.000 0.948 37 R CB 0.487 30.749 30.300 -0.063 0.000 1.099 37 R HN 0.453 nan 8.270 nan 0.000 0.483 38 M N 3.629 123.103 119.600 -0.209 0.000 2.251 38 M HA -0.048 4.432 4.480 -0.000 0.000 0.343 38 M C 0.934 177.125 176.300 -0.182 0.000 1.245 38 M CA 0.834 56.051 55.300 -0.138 0.000 1.061 38 M CB 0.262 32.774 32.600 -0.147 0.000 1.723 38 M HN 0.694 nan 8.290 nan 0.000 0.449 39 H N 1.010 119.929 119.070 -0.251 0.000 2.249 39 H HA 0.325 4.881 4.556 -0.000 0.000 0.261 39 H C -0.452 174.734 175.328 -0.237 0.000 0.976 39 H CA 0.427 56.245 56.048 -0.383 0.000 1.322 39 H CB 0.939 30.182 29.762 -0.864 0.000 1.418 39 H HN 0.579 nan 8.280 nan 0.000 0.561 40 S N 1.092 116.882 115.700 0.150 0.000 2.502 40 S HA 0.562 5.032 4.470 -0.000 0.000 0.304 40 S C -0.951 173.686 174.600 0.060 0.000 1.097 40 S CA -0.665 57.617 58.200 0.137 0.000 1.045 40 S CB 2.700 66.053 63.200 0.256 0.000 1.019 40 S HN 0.170 nan 8.310 nan 0.000 0.481 41 V N 2.260 122.185 119.914 0.019 0.000 2.525 41 V HA 0.665 4.784 4.120 -0.000 0.000 0.299 41 V C 0.558 176.645 176.094 -0.010 0.000 1.034 41 V CA -0.705 61.583 62.300 -0.020 0.000 0.863 41 V CB 1.703 33.489 31.823 -0.061 0.000 0.999 41 V HN 0.955 nan 8.190 nan 0.000 0.423 42 G N 4.385 113.169 108.800 -0.028 0.000 2.420 42 G HA2 0.734 4.694 3.960 -0.000 0.000 0.284 42 G HA3 0.734 4.694 3.960 -0.000 0.000 0.284 42 G C -0.443 174.408 174.900 -0.081 0.000 1.177 42 G CA -0.524 44.566 45.100 -0.017 0.000 0.841 42 G HN 0.893 nan 8.290 nan 0.000 0.527 43 I N -1.151 119.385 120.570 -0.057 0.000 2.750 43 I HA 0.844 5.014 4.170 -0.000 0.000 0.308 43 I C 0.169 176.244 176.117 -0.069 0.000 1.016 43 I CA -1.113 60.101 61.300 -0.143 0.000 1.098 43 I CB 1.895 39.707 38.000 -0.314 0.000 1.279 43 I HN 0.679 nan 8.210 nan 0.000 0.454 44 C N 1.298 120.532 119.300 -0.109 0.000 3.336 44 C HA 0.730 5.189 4.460 -0.000 0.000 0.352 44 C C 1.698 176.560 174.990 -0.212 0.000 1.567 44 C CA 0.197 59.237 59.018 0.035 0.000 1.328 44 C CB 0.928 28.775 27.740 0.178 0.000 1.922 44 C HN 1.086 nan 8.230 nan 0.000 0.439 45 G N 1.171 110.001 108.800 0.050 0.000 2.475 45 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 45 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 45 G C 1.419 176.320 174.900 0.002 0.000 1.125 45 G CA 1.603 46.717 45.100 0.022 0.000 0.755 45 G HN 0.913 nan 8.290 nan 0.000 0.565 46 S N 0.804 116.531 115.700 0.045 0.000 2.356 46 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 46 S C 2.011 176.689 174.600 0.129 0.000 1.032 46 S CA 1.378 59.589 58.200 0.018 0.000 1.005 46 S CB -0.288 62.951 63.200 0.066 0.000 0.867 46 S HN 0.446 nan 8.310 nan 0.000 0.449 47 D N 1.188 121.716 120.400 0.213 0.000 2.097 47 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 47 D C 2.111 178.629 176.300 0.364 0.000 0.989 47 D CA 1.080 55.278 54.000 0.330 0.000 0.827 47 D CB -0.479 40.444 40.800 0.205 0.000 0.966 47 D HN 0.228 nan 8.370 nan 0.000 0.456 48 V N 1.287 121.235 119.914 0.056 0.000 2.490 48 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 48 V C 2.373 178.672 176.094 0.342 0.000 1.061 48 V CA 1.398 63.823 62.300 0.209 0.000 1.064 48 V CB -0.640 30.998 31.823 -0.309 0.000 0.670 48 V HN 0.316 nan 8.190 nan 0.000 0.461 49 H N -0.914 118.230 119.070 0.125 0.000 2.395 49 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 49 H C 2.271 177.704 175.328 0.176 0.000 1.070 49 H CA 1.806 57.930 56.048 0.127 0.000 1.356 49 H CB -0.115 29.586 29.762 -0.101 0.000 1.401 49 H HN 0.531 nan 8.280 nan 0.000 0.524 50 Y N -1.287 119.269 120.300 0.427 0.000 2.293 50 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 50 Y C 2.503 178.603 175.900 0.333 0.000 1.137 50 Y CA 0.804 59.110 58.100 0.343 0.000 1.202 50 Y CB -0.235 38.373 38.460 0.247 0.000 0.990 50 Y HN 0.300 nan 8.280 nan 0.000 0.537 51 W N 1.650 123.130 121.300 0.299 0.000 2.378 51 W HA -0.139 4.521 4.660 0.001 0.000 0.313 51 W C 1.826 178.387 176.519 0.070 0.000 1.197 51 W CA 1.823 59.269 57.345 0.167 0.000 1.304 51 W CB -0.545 29.028 29.460 0.189 0.000 1.148 51 W HN 0.056 nan 8.180 nan 0.000 0.494 52 E N -1.415 118.642 120.200 -0.239 0.000 2.072 52 E HA -0.206 4.143 4.350 -0.000 0.000 0.191 52 E C 1.711 177.924 176.600 -0.645 0.000 0.985 52 E CA 1.674 57.653 56.400 -0.703 0.000 0.801 52 E CB -0.471 28.768 29.700 -0.767 0.000 0.750 52 E HN 0.376 nan 8.360 nan 0.000 0.452 53 Y N -1.144 119.057 120.300 -0.165 0.000 2.481 53 Y HA 0.314 4.863 4.550 -0.001 0.000 0.247 53 Y C 1.510 177.462 175.900 0.086 0.000 1.151 53 Y CA 0.178 58.240 58.100 -0.064 0.000 1.238 53 Y CB 1.007 39.409 38.460 -0.097 0.000 1.179 53 Y HN 0.089 nan 8.280 nan 0.000 0.524 54 G N 1.562 110.535 108.800 0.287 0.000 2.166 54 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.260 54 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.260 54 G C 0.284 175.425 174.900 0.402 0.000 0.986 54 G CA 0.731 46.016 45.100 0.308 0.000 0.683 54 G HN 0.547 nan 8.290 nan 0.000 0.527 55 R N -1.847 118.944 120.500 0.485 0.000 2.780 55 R HA 0.726 5.066 4.340 -0.000 0.000 0.280 55 R C -1.552 174.878 176.300 0.218 0.000 1.016 55 R CA -1.220 55.151 56.100 0.452 0.000 0.854 55 R CB 0.757 31.230 30.300 0.288 0.000 1.293 55 R HN 0.382 nan 8.270 nan 0.000 0.483 56 I N 1.734 122.364 120.570 0.100 0.000 2.576 56 I HA 0.389 4.559 4.170 -0.000 0.000 0.279 56 I C 0.507 176.602 176.117 -0.036 0.000 1.114 56 I CA 0.138 61.300 61.300 -0.230 0.000 1.076 56 I CB 1.398 39.124 38.000 -0.457 0.000 1.212 56 I HN 1.153 nan 8.210 nan 0.000 0.472 57 G N 5.675 114.414 108.800 -0.102 0.000 2.556 57 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.283 57 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.283 57 G C 0.601 175.433 174.900 -0.113 0.000 1.177 57 G CA 0.455 45.478 45.100 -0.127 0.000 0.978 57 G HN 0.580 nan 8.290 nan 0.000 0.554 58 N N 0.694 119.237 118.700 -0.262 0.000 2.521 58 N HA 0.082 4.821 4.740 -0.000 0.000 0.188 58 N C 0.498 175.915 175.510 -0.154 0.000 1.146 58 N CA 0.465 53.372 53.050 -0.239 0.000 0.893 58 N CB -0.061 38.224 38.487 -0.337 0.000 0.975 58 N HN 0.396 nan 8.380 nan 0.000 0.451 59 F N 1.477 121.460 119.950 0.054 0.000 2.423 59 F HA 0.324 4.851 4.527 -0.000 0.000 0.356 59 F C 0.630 176.549 175.800 0.199 0.000 1.170 59 F CA -0.604 57.469 58.000 0.122 0.000 1.163 59 F CB 0.505 39.623 39.000 0.197 0.000 1.318 59 F HN -0.134 nan 8.300 nan 0.000 0.569 60 I N 3.748 124.494 120.570 0.294 0.000 2.474 60 I HA 0.409 4.579 4.170 -0.000 0.000 0.294 60 I C -0.793 175.411 176.117 0.146 0.000 1.005 60 I CA -0.891 60.545 61.300 0.226 0.000 1.113 60 I CB 1.491 39.579 38.000 0.148 0.000 1.289 60 I HN 0.031 nan 8.210 nan 0.000 0.436 61 V N 8.530 128.525 119.914 0.135 0.000 2.397 61 V HA 0.126 4.245 4.120 -0.000 0.000 0.262 61 V C 0.883 177.013 176.094 0.060 0.000 1.047 61 V CA 0.226 62.557 62.300 0.052 0.000 1.003 61 V CB 0.274 32.133 31.823 0.059 0.000 1.037 61 V HN 0.789 nan 8.190 nan 0.000 0.480 62 K N 3.681 124.105 120.400 0.040 0.000 2.352 62 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 62 K C 0.493 177.108 176.600 0.026 0.000 1.038 62 K CA 0.288 56.600 56.287 0.040 0.000 1.023 62 K CB 0.375 32.899 32.500 0.040 0.000 0.840 62 K HN 0.752 nan 8.250 nan 0.000 0.519 63 K N 0.373 120.776 120.400 0.006 0.000 2.508 63 K HA 0.395 4.714 4.320 -0.000 0.000 0.260 63 K C -3.200 173.364 176.600 -0.060 0.000 0.949 63 K CA -2.295 53.983 56.287 -0.014 0.000 0.834 63 K CB 1.542 34.039 32.500 -0.004 0.000 1.365 63 K HN -0.368 nan 8.250 nan 0.000 0.437 64 P HA -0.114 nan 4.420 nan 0.000 0.261 64 P C -1.011 176.216 177.300 -0.122 0.000 1.173 64 P CA 0.428 63.349 63.100 -0.299 0.000 0.760 64 P CB 0.324 31.643 31.700 -0.636 0.000 0.783 65 M N 3.875 123.412 119.600 -0.105 0.000 2.321 65 M HA 0.327 4.807 4.480 -0.000 0.000 0.315 65 M C -1.175 175.077 176.300 -0.081 0.000 1.052 65 M CA -1.043 54.212 55.300 -0.076 0.000 0.936 65 M CB 1.617 34.143 32.600 -0.124 0.000 1.639 65 M HN -0.105 nan 8.290 nan 0.000 0.433 66 V N 5.884 125.737 119.914 -0.102 0.000 2.555 66 V HA 0.193 4.313 4.120 -0.000 0.000 0.286 66 V C 0.465 176.501 176.094 -0.098 0.000 1.044 66 V CA -0.197 62.010 62.300 -0.156 0.000 1.026 66 V CB 0.720 32.387 31.823 -0.259 0.000 0.981 66 V HN 0.825 nan 8.190 nan 0.000 0.480 67 L N 3.350 124.534 121.223 -0.065 0.000 2.567 67 L HA 0.828 5.168 4.340 -0.000 0.000 0.238 67 L C 0.805 177.678 176.870 0.005 0.000 1.168 67 L CA -0.013 54.840 54.840 0.020 0.000 0.817 67 L CB 0.626 42.752 42.059 0.112 0.000 1.409 67 L HN 0.909 nan 8.230 nan 0.000 0.502 68 G N 0.302 109.153 108.800 0.085 0.000 3.190 68 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.686 68 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.686 68 G C -0.410 174.482 174.900 -0.014 0.000 1.033 68 G CA -0.042 45.053 45.100 -0.009 0.000 0.797 68 G HN 1.129 nan 8.290 nan 0.000 0.567 69 H N -0.164 118.867 119.070 -0.065 0.000 3.770 69 H HA 0.199 4.754 4.556 -0.000 0.000 0.264 69 H C -0.098 175.218 175.328 -0.020 0.000 1.164 69 H CA 0.382 56.364 56.048 -0.110 0.000 1.158 69 H CB 0.517 30.245 29.762 -0.058 0.000 1.653 69 H HN 0.563 nan 8.280 nan 0.000 0.795 70 E N 1.797 121.804 120.200 -0.322 0.000 2.546 70 E HA 0.679 5.029 4.350 -0.000 0.000 0.227 70 E C -0.744 175.828 176.600 -0.046 0.000 1.009 70 E CA -0.474 55.860 56.400 -0.109 0.000 0.813 70 E CB 1.698 31.304 29.700 -0.155 0.000 1.269 70 E HN 0.462 nan 8.360 nan 0.000 0.432 71 A N 1.637 124.460 122.820 0.004 0.000 2.564 71 A HA 0.860 5.179 4.320 -0.000 0.000 0.288 71 A C -0.688 176.954 177.584 0.097 0.000 1.164 71 A CA -0.688 51.359 52.037 0.017 0.000 0.712 71 A CB 1.799 20.756 19.000 -0.073 0.000 1.303 71 A HN 0.408 nan 8.150 nan 0.000 0.418 72 S N -1.428 114.346 115.700 0.123 0.000 2.607 72 S HA 0.955 5.425 4.470 -0.000 0.000 0.273 72 S C -0.205 174.520 174.600 0.208 0.000 1.148 72 S CA -0.067 58.258 58.200 0.209 0.000 0.833 72 S CB 1.427 64.799 63.200 0.287 0.000 1.130 72 S HN 2.497 nan 8.310 nan 0.000 0.470 73 G N -0.074 108.889 108.800 0.272 0.000 2.489 73 G HA2 0.590 4.549 3.960 -0.000 0.000 0.305 73 G HA3 0.590 4.549 3.960 -0.000 0.000 0.305 73 G C -1.611 173.466 174.900 0.294 0.000 1.311 73 G CA -0.559 44.658 45.100 0.195 0.000 0.813 73 G HN 0.874 nan 8.290 nan 0.000 0.480 74 T N 0.465 115.132 114.554 0.188 0.000 2.823 74 T HA 0.516 4.866 4.350 -0.000 0.000 0.279 74 T C 0.097 174.879 174.700 0.136 0.000 0.998 74 T CA -0.338 61.882 62.100 0.199 0.000 0.994 74 T CB 1.823 70.802 68.868 0.185 0.000 0.960 74 T HN 0.506 nan 8.240 nan 0.000 0.448 75 V N 3.564 123.544 119.914 0.110 0.000 2.485 75 V HA 0.061 4.181 4.120 -0.000 0.000 0.287 75 V C 1.425 177.570 176.094 0.086 0.000 1.022 75 V CA 0.360 62.707 62.300 0.078 0.000 1.067 75 V CB 0.585 32.426 31.823 0.030 0.000 0.967 75 V HN 0.947 nan 8.190 nan 0.000 0.479 76 E N 4.667 124.931 120.200 0.107 0.000 2.099 76 E HA 0.123 4.472 4.350 -0.000 0.000 0.191 76 E C 0.794 177.429 176.600 0.058 0.000 0.962 76 E CA 0.810 57.280 56.400 0.117 0.000 0.826 76 E CB 0.360 30.186 29.700 0.210 0.000 0.788 76 E HN 0.658 nan 8.360 nan 0.000 0.461 77 K N -0.221 120.202 120.400 0.039 0.000 2.532 77 K HA 0.444 4.764 4.320 -0.000 0.000 0.265 77 K C -1.591 175.003 176.600 -0.010 0.000 0.948 77 K CA -0.815 55.475 56.287 0.005 0.000 0.842 77 K CB 2.109 34.603 32.500 -0.011 0.000 1.392 77 K HN -0.010 nan 8.250 nan 0.000 0.436 78 V N -0.273 119.627 119.914 -0.023 0.000 2.769 78 V HA 0.794 4.913 4.120 -0.000 0.000 0.312 78 V C 0.255 176.327 176.094 -0.036 0.000 1.061 78 V CA -0.581 61.697 62.300 -0.037 0.000 0.931 78 V CB 1.411 33.204 31.823 -0.049 0.000 1.010 78 V HN 0.831 nan 8.190 nan 0.000 0.433 79 G N 1.984 110.759 108.800 -0.040 0.000 2.594 79 G HA2 0.342 4.302 3.960 -0.000 0.000 0.243 79 G HA3 0.342 4.302 3.960 -0.000 0.000 0.243 79 G C 1.074 175.957 174.900 -0.029 0.000 1.229 79 G CA 0.186 45.264 45.100 -0.037 0.000 0.843 79 G HN 1.695 nan 8.290 nan 0.000 0.578 80 S N -0.321 115.364 115.700 -0.026 0.000 2.440 80 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 80 S C 1.880 176.470 174.600 -0.016 0.000 1.010 80 S CA 1.566 59.754 58.200 -0.020 0.000 0.972 80 S CB -0.033 63.155 63.200 -0.020 0.000 0.774 80 S HN 0.338 nan 8.310 nan 0.000 0.501 81 S N 0.419 116.110 115.700 -0.016 0.000 2.540 81 S HA 0.331 4.801 4.470 -0.000 0.000 0.218 81 S C 0.240 174.842 174.600 0.004 0.000 0.977 81 S CA -0.365 57.830 58.200 -0.008 0.000 0.918 81 S CB 0.326 63.519 63.200 -0.012 0.000 0.806 81 S HN 0.358 nan 8.310 nan 0.000 0.496 82 V N 2.839 122.752 119.914 -0.001 0.000 2.508 82 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 82 V C 0.728 176.832 176.094 0.016 0.000 1.041 82 V CA 0.429 62.737 62.300 0.013 0.000 1.016 82 V CB 1.107 32.907 31.823 -0.037 0.000 0.984 82 V HN 0.317 nan 8.190 nan 0.000 0.478 83 K N 2.020 122.466 120.400 0.078 0.000 2.502 83 K HA 0.123 4.442 4.320 -0.000 0.000 0.211 83 K C 1.333 177.980 176.600 0.079 0.000 1.259 83 K CA -0.087 56.235 56.287 0.057 0.000 0.983 83 K CB 0.339 32.869 32.500 0.051 0.000 1.054 83 K HN 0.905 nan 8.250 nan 0.000 0.572 84 H N 0.358 119.404 119.070 -0.040 0.000 2.539 84 H HA 0.275 4.831 4.556 -0.000 0.000 0.269 84 H C 0.183 175.492 175.328 -0.031 0.000 0.980 84 H CA -0.042 55.983 56.048 -0.038 0.000 1.152 84 H CB 0.122 29.851 29.762 -0.055 0.000 1.407 84 H HN -0.013 nan 8.280 nan 0.000 0.564 85 L N 1.568 122.553 121.223 -0.397 0.000 2.388 85 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 85 L C -0.613 176.167 176.870 -0.149 0.000 0.998 85 L CA -1.082 53.574 54.840 -0.307 0.000 0.817 85 L CB 2.632 44.432 42.059 -0.432 0.000 1.338 85 L HN 0.134 nan 8.230 nan 0.000 0.414 86 K N 0.826 121.175 120.400 -0.085 0.000 2.512 86 K HA 0.691 5.011 4.320 -0.000 0.000 0.263 86 K C -3.015 173.573 176.600 -0.019 0.000 0.966 86 K CA -2.113 54.148 56.287 -0.044 0.000 0.851 86 K CB 1.863 34.348 32.500 -0.026 0.000 1.395 86 K HN 0.051 nan 8.250 nan 0.000 0.440 87 P HA -0.004 nan 4.420 nan 0.000 0.265 87 P C 0.531 177.848 177.300 0.028 0.000 1.187 87 P CA 1.546 64.656 63.100 0.018 0.000 0.766 87 P CB 0.590 32.301 31.700 0.018 0.000 0.820 88 G N 1.783 110.613 108.800 0.050 0.000 2.258 88 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.233 88 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.233 88 G C -0.073 174.864 174.900 0.062 0.000 1.006 88 G CA -0.320 44.816 45.100 0.060 0.000 0.620 88 G HN 0.511 nan 8.290 nan 0.000 0.511 89 D N 1.462 121.887 120.400 0.042 0.000 2.425 89 D HA 0.401 5.041 4.640 -0.000 0.000 0.247 89 D C 1.014 177.355 176.300 0.067 0.000 1.147 89 D CA 0.196 54.215 54.000 0.032 0.000 0.879 89 D CB 0.478 41.278 40.800 0.000 0.000 1.179 89 D HN 0.427 nan 8.370 nan 0.000 0.456 90 R N 1.048 121.573 120.500 0.042 0.000 2.265 90 R HA 0.467 4.806 4.340 -0.000 0.000 0.314 90 R C -0.155 176.172 176.300 0.044 0.000 1.053 90 R CA -0.681 55.450 56.100 0.052 0.000 0.931 90 R CB 0.998 31.167 30.300 -0.218 0.000 1.024 90 R HN 0.262 nan 8.270 nan 0.000 0.457 91 V N -1.013 118.978 119.914 0.129 0.000 3.007 91 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 91 V C -0.571 175.642 176.094 0.197 0.000 1.120 91 V CA -1.257 61.128 62.300 0.142 0.000 0.980 91 V CB 2.022 33.920 31.823 0.125 0.000 1.033 91 V HN 0.806 nan 8.190 nan 0.000 0.429 92 A N 3.525 126.503 122.820 0.264 0.000 2.305 92 A HA 0.891 5.210 4.320 -0.000 0.000 0.322 92 A C -0.449 177.352 177.584 0.363 0.000 1.187 92 A CA -0.700 51.544 52.037 0.344 0.000 0.825 92 A CB 0.538 19.800 19.000 0.437 0.000 1.164 92 A HN 0.919 nan 8.150 nan 0.000 0.498 93 I N 1.657 122.380 120.570 0.255 0.000 2.339 93 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 93 I C 0.333 176.371 176.117 -0.132 0.000 0.994 93 I CA -0.127 61.193 61.300 0.034 0.000 1.191 93 I CB 1.577 39.508 38.000 -0.115 0.000 1.343 93 I HN 0.779 nan 8.210 nan 0.000 0.458 94 E N 9.128 129.076 120.200 -0.419 0.000 2.105 94 E HA 0.210 4.559 4.350 -0.000 0.000 0.285 94 E C -1.605 174.840 176.600 -0.258 0.000 1.055 94 E CA -1.829 54.003 56.400 -0.947 0.000 0.843 94 E CB 1.115 30.216 29.700 -0.999 0.000 1.067 94 E HN 0.353 nan 8.360 nan 0.000 0.398 95 P HA -0.091 nan 4.420 nan 0.000 0.220 95 P C 0.450 177.521 177.300 -0.382 0.000 1.148 95 P CA 0.578 63.448 63.100 -0.383 0.000 0.803 95 P CB 0.177 31.430 31.700 -0.744 0.000 0.782 96 G N 0.281 108.979 108.800 -0.170 0.000 2.350 96 G HA2 0.486 4.446 3.960 -0.000 0.000 0.306 96 G HA3 0.486 4.446 3.960 -0.000 0.000 0.306 96 G C -0.649 174.085 174.900 -0.278 0.000 1.094 96 G CA -0.130 45.027 45.100 0.096 0.000 0.953 96 G HN 0.320 nan 8.290 nan 0.000 0.420 97 A N 5.149 127.801 122.820 -0.279 0.000 2.332 97 A HA 0.802 5.122 4.320 -0.000 0.000 0.300 97 A C -2.691 174.700 177.584 -0.321 0.000 1.153 97 A CA -1.571 49.994 52.037 -0.786 0.000 0.764 97 A CB 1.834 20.411 19.000 -0.705 0.000 1.174 97 A HN 0.465 nan 8.150 nan 0.000 0.467 98 P HA 0.169 nan 4.420 nan 0.000 0.268 98 P C 0.534 177.823 177.300 -0.018 0.000 1.204 98 P CA -0.028 63.050 63.100 -0.037 0.000 0.768 98 P CB 0.658 32.383 31.700 0.041 0.000 0.842 99 R N 1.787 122.309 120.500 0.038 0.000 2.173 99 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 99 R C 0.608 176.929 176.300 0.035 0.000 1.035 99 R CA 0.871 56.988 56.100 0.027 0.000 1.004 99 R CB 0.252 30.586 30.300 0.056 0.000 0.917 99 R HN 0.656 nan 8.270 nan 0.000 0.462 100 E N -0.250 119.988 120.200 0.062 0.000 2.356 100 E HA 0.153 4.502 4.350 -0.000 0.000 0.275 100 E C -1.295 175.359 176.600 0.089 0.000 0.904 100 E CA -0.892 55.547 56.400 0.065 0.000 0.757 100 E CB 0.919 30.659 29.700 0.066 0.000 1.232 100 E HN -0.261 nan 8.360 nan 0.000 0.442 101 N N 2.492 121.237 118.700 0.075 0.000 2.971 101 N HA 0.032 4.771 4.740 -0.000 0.000 0.294 101 N C -1.127 174.436 175.510 0.087 0.000 1.210 101 N CA -0.088 53.015 53.050 0.087 0.000 1.157 101 N CB -0.198 38.326 38.487 0.062 0.000 1.450 101 N HN 0.536 nan 8.380 nan 0.000 0.527 102 D N -0.500 119.972 120.400 0.120 0.000 2.447 102 D HA 0.016 4.656 4.640 -0.000 0.000 0.265 102 D C 1.229 177.565 176.300 0.061 0.000 1.250 102 D CA -0.343 53.719 54.000 0.103 0.000 1.046 102 D CB 0.266 41.169 40.800 0.172 0.000 1.095 102 D HN 0.469 nan 8.370 nan 0.000 0.555 103 E N -0.677 119.490 120.200 -0.055 0.000 2.118 103 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 103 E C 1.818 178.309 176.600 -0.183 0.000 0.992 103 E CA 1.030 57.323 56.400 -0.180 0.000 0.804 103 E CB -0.654 28.832 29.700 -0.357 0.000 0.741 103 E HN 0.471 nan 8.360 nan 0.000 0.458 104 F N 1.252 121.254 119.950 0.086 0.000 2.146 104 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 104 F C 2.589 178.477 175.800 0.146 0.000 1.096 104 F CA 0.865 58.928 58.000 0.104 0.000 1.275 104 F CB -0.432 38.632 39.000 0.106 0.000 1.008 104 F HN 0.168 nan 8.300 nan 0.000 0.480 105 C N 0.349 119.847 119.300 0.330 0.000 2.453 105 C HA -0.136 4.323 4.460 -0.000 0.000 0.277 105 C C 2.627 177.751 174.990 0.223 0.000 1.262 105 C CA 0.773 59.981 59.018 0.316 0.000 1.718 105 C CB -0.910 26.987 27.740 0.261 0.000 2.031 105 C HN 0.401 nan 8.230 nan 0.000 0.480 106 K N 0.614 121.098 120.400 0.140 0.000 2.103 106 K HA -0.106 4.213 4.320 -0.000 0.000 0.207 106 K C 1.653 178.307 176.600 0.090 0.000 1.048 106 K CA 1.404 57.747 56.287 0.094 0.000 0.930 106 K CB -0.229 32.299 32.500 0.047 0.000 0.716 106 K HN 0.549 nan 8.250 nan 0.000 0.444 107 M N -0.386 119.265 119.600 0.086 0.000 2.618 107 M HA 0.073 4.553 4.480 -0.000 0.000 0.240 107 M C 0.722 177.094 176.300 0.121 0.000 1.123 107 M CA 0.583 55.930 55.300 0.078 0.000 1.060 107 M CB 0.607 33.231 32.600 0.039 0.000 1.535 107 M HN 0.442 nan 8.290 nan 0.000 0.507 108 G N 1.650 110.551 108.800 0.168 0.000 2.141 108 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 108 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 108 G C 0.190 175.191 174.900 0.168 0.000 0.982 108 G CA -0.271 44.943 45.100 0.190 0.000 0.662 108 G HN 0.521 nan 8.290 nan 0.000 0.527 109 R N 0.049 120.662 120.500 0.189 0.000 2.886 109 R HA 0.329 4.668 4.340 -0.000 0.000 0.306 109 R C 1.442 177.834 176.300 0.154 0.000 1.300 109 R CA -0.210 55.961 56.100 0.118 0.000 1.441 109 R CB -0.231 30.185 30.300 0.193 0.000 1.328 109 R HN 0.545 nan 8.270 nan 0.000 0.629 110 Y N 0.146 120.588 120.300 0.238 0.000 2.465 110 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 110 Y C 1.745 177.740 175.900 0.159 0.000 1.150 110 Y CA 1.008 59.241 58.100 0.222 0.000 1.293 110 Y CB -0.524 38.082 38.460 0.243 0.000 0.977 110 Y HN 0.189 nan 8.280 nan 0.000 0.556 111 N N 1.619 120.272 118.700 -0.080 0.000 2.453 111 N HA -0.152 4.587 4.740 -0.000 0.000 0.183 111 N C 1.123 176.701 175.510 0.112 0.000 1.041 111 N CA 1.413 54.464 53.050 0.002 0.000 0.900 111 N CB -0.694 37.669 38.487 -0.207 0.000 0.961 111 N HN 0.561 nan 8.380 nan 0.000 0.443 112 L N 0.121 121.353 121.223 0.014 0.000 2.592 112 L HA 0.158 4.498 4.340 -0.000 0.000 0.227 112 L C 0.923 177.510 176.870 -0.472 0.000 1.127 112 L CA -0.273 54.421 54.840 -0.243 0.000 0.884 112 L CB -0.100 41.715 42.059 -0.408 0.000 1.065 112 L HN 0.006 nan 8.230 nan 0.000 0.457 113 S N 1.148 116.800 115.700 -0.080 0.000 2.509 113 S HA 0.078 4.548 4.470 -0.000 0.000 0.287 113 S C -1.250 173.347 174.600 -0.004 0.000 1.248 113 S CA -1.128 57.103 58.200 0.051 0.000 1.089 113 S CB 0.789 64.118 63.200 0.215 0.000 0.900 113 S HN 0.001 nan 8.310 nan 0.000 0.496 114 P HA -0.094 nan 4.420 nan 0.000 0.217 114 P C 0.934 178.267 177.300 0.055 0.000 1.148 114 P CA 1.071 64.163 63.100 -0.012 0.000 0.828 114 P CB 0.040 31.751 31.700 0.019 0.000 0.783 115 S N -1.960 113.792 115.700 0.087 0.000 2.583 115 S HA 0.156 4.625 4.470 -0.000 0.000 0.239 115 S C 0.483 175.151 174.600 0.112 0.000 0.966 115 S CA -0.683 57.574 58.200 0.095 0.000 0.973 115 S CB -1.203 62.052 63.200 0.092 0.000 0.794 115 S HN 0.045 nan 8.310 nan 0.000 0.463 116 I N 2.185 122.828 120.570 0.122 0.000 2.692 116 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 116 I C -0.046 176.170 176.117 0.166 0.000 1.159 116 I CA -0.753 60.631 61.300 0.141 0.000 1.423 116 I CB 0.504 38.600 38.000 0.160 0.000 1.380 116 I HN 0.401 nan 8.210 nan 0.000 0.580 117 F N 8.256 128.216 119.950 0.017 0.000 2.396 117 F HA 0.426 4.953 4.527 -0.000 0.000 0.343 117 F C -1.322 174.529 175.800 0.085 0.000 1.104 117 F CA -0.334 57.681 58.000 0.025 0.000 1.161 117 F CB 0.783 39.756 39.000 -0.045 0.000 1.146 117 F HN 0.351 nan 8.300 nan 0.000 0.522 118 F N 6.398 125.857 119.950 -0.819 0.000 2.617 118 F HA 0.369 4.896 4.527 -0.000 0.000 0.325 118 F C -0.686 174.688 175.800 -0.711 0.000 1.179 118 F CA -1.071 56.589 58.000 -0.567 0.000 0.965 118 F CB 0.528 39.317 39.000 -0.351 0.000 1.232 118 F HN 0.581 nan 8.300 nan 0.000 0.461 119 C N 5.126 123.935 119.300 -0.817 0.000 2.437 119 C HA 0.370 4.830 4.460 -0.000 0.000 0.399 119 C C 1.337 176.214 174.990 -0.190 0.000 1.478 119 C CA 0.929 59.698 59.018 -0.416 0.000 1.538 119 C CB -0.892 26.680 27.740 -0.280 0.000 2.506 119 C HN 1.349 nan 8.230 nan 0.000 0.603 120 A N 3.027 125.755 122.820 -0.153 0.000 2.899 120 A HA -0.176 4.144 4.320 -0.000 0.000 0.257 120 A C 0.408 177.858 177.584 -0.224 0.000 1.335 120 A CA 1.420 53.391 52.037 -0.109 0.000 0.924 120 A CB -2.164 16.887 19.000 0.085 0.000 1.105 120 A HN 0.917 nan 8.150 nan 0.000 0.765 121 T N 2.756 117.156 114.554 -0.257 0.000 2.842 121 T HA 0.542 4.891 4.350 -0.000 0.000 0.308 121 T C -2.499 171.976 174.700 -0.375 0.000 1.041 121 T CA -0.809 61.056 62.100 -0.393 0.000 0.964 121 T CB 2.010 70.609 68.868 -0.448 0.000 0.972 121 T HN 0.343 nan 8.240 nan 0.000 0.460 122 P HA 0.023 nan 4.420 nan 0.000 0.263 122 P C -2.161 175.092 177.300 -0.078 0.000 1.168 122 P CA -0.707 62.277 63.100 -0.193 0.000 0.759 122 P CB 0.325 31.945 31.700 -0.134 0.000 0.782 123 P HA 0.136 nan 4.420 nan 0.000 0.258 123 P C -0.574 176.699 177.300 -0.045 0.000 1.416 123 P CA 0.127 63.205 63.100 -0.036 0.000 0.927 123 P CB 0.392 32.101 31.700 0.015 0.000 1.444 124 D N 1.168 121.492 120.400 -0.128 0.000 2.295 124 D HA 0.137 4.777 4.640 -0.000 0.000 0.248 124 D C 0.170 176.394 176.300 -0.127 0.000 1.154 124 D CA 0.151 54.053 54.000 -0.164 0.000 0.857 124 D CB 0.932 41.353 40.800 -0.630 0.000 1.117 124 D HN 0.008 nan 8.370 nan 0.000 0.468 125 D N 1.002 121.434 120.400 0.053 0.000 2.414 125 D HA 0.239 4.879 4.640 -0.000 0.000 0.242 125 D C 0.946 177.292 176.300 0.076 0.000 1.129 125 D CA 0.082 54.116 54.000 0.055 0.000 0.885 125 D CB 1.223 42.094 40.800 0.119 0.000 1.198 125 D HN 0.348 nan 8.370 nan 0.000 0.437 126 G N 0.559 109.336 108.800 -0.037 0.000 2.510 126 G HA2 0.125 4.084 3.960 -0.000 0.000 0.280 126 G HA3 0.125 4.084 3.960 -0.000 0.000 0.280 126 G C 0.504 175.255 174.900 -0.249 0.000 1.386 126 G CA -0.618 44.415 45.100 -0.112 0.000 1.047 126 G HN 0.674 nan 8.290 nan 0.000 0.527 127 N N -1.001 117.441 118.700 -0.431 0.000 2.328 127 N HA 0.112 4.851 4.740 -0.000 0.000 0.247 127 N C -0.047 175.293 175.510 -0.283 0.000 1.165 127 N CA -0.308 52.393 53.050 -0.582 0.000 0.873 127 N CB 0.520 38.364 38.487 -1.072 0.000 1.125 127 N HN 0.158 nan 8.380 nan 0.000 0.513 128 L N 2.486 123.597 121.223 -0.188 0.000 2.399 128 L HA 0.280 4.620 4.340 -0.000 0.000 0.257 128 L C -0.269 176.520 176.870 -0.135 0.000 1.236 128 L CA -0.392 54.369 54.840 -0.131 0.000 1.144 128 L CB -0.485 41.526 42.059 -0.081 0.000 1.379 128 L HN 0.542 nan 8.230 nan 0.000 0.414 129 C N -0.376 118.846 119.300 -0.130 0.000 3.266 129 C HA 0.467 4.927 4.460 -0.000 0.000 0.369 129 C C 1.298 176.208 174.990 -0.134 0.000 1.580 129 C CA -1.005 57.947 59.018 -0.109 0.000 1.165 129 C CB 1.759 29.446 27.740 -0.088 0.000 1.835 129 C HN 0.494 nan 8.230 nan 0.000 0.433 130 R N 0.068 120.487 120.500 -0.134 0.000 2.057 130 R HA 0.313 4.652 4.340 -0.000 0.000 0.224 130 R C -0.424 175.479 176.300 -0.661 0.000 1.136 130 R CA 1.218 57.090 56.100 -0.381 0.000 0.968 130 R CB -0.466 29.660 30.300 -0.291 0.000 0.863 130 R HN 0.718 nan 8.270 nan 0.000 0.433 131 F N -0.344 119.636 119.950 0.051 0.000 2.507 131 F HA 0.365 4.891 4.527 -0.000 0.000 0.325 131 F C -0.560 175.326 175.800 0.144 0.000 1.116 131 F CA -1.265 56.782 58.000 0.078 0.000 0.930 131 F CB 1.655 40.685 39.000 0.050 0.000 1.146 131 F HN -0.137 nan 8.300 nan 0.000 0.447 132 Y N 3.600 123.986 120.300 0.143 0.000 2.470 132 Y HA 0.488 5.037 4.550 -0.000 0.000 0.341 132 Y C -1.233 174.722 175.900 0.092 0.000 1.021 132 Y CA -1.438 56.715 58.100 0.088 0.000 1.025 132 Y CB 1.602 40.079 38.460 0.028 0.000 1.266 132 Y HN 0.642 nan 8.280 nan 0.000 0.448 133 K N 3.605 123.646 120.400 -0.598 0.000 2.118 133 K HA 0.683 5.003 4.320 -0.000 0.000 0.254 133 K C -1.765 174.406 176.600 -0.716 0.000 0.961 133 K CA -0.734 55.279 56.287 -0.457 0.000 0.876 133 K CB 2.266 34.606 32.500 -0.266 0.000 1.077 133 K HN 0.834 nan 8.250 nan 0.000 0.440 134 H N -0.165 118.635 119.070 -0.450 0.000 3.042 134 H HA 0.199 4.755 4.556 -0.000 0.000 0.346 134 H C -1.414 173.804 175.328 -0.184 0.000 1.294 134 H CA -0.737 55.112 56.048 -0.333 0.000 1.141 134 H CB 1.681 31.407 29.762 -0.059 0.000 1.872 134 H HN 0.802 nan 8.280 nan 0.000 0.541 135 N N 1.832 120.230 118.700 -0.504 0.000 2.411 135 N HA -0.019 4.720 4.740 -0.000 0.000 0.261 135 N C 0.814 176.297 175.510 -0.045 0.000 1.248 135 N CA 0.796 53.699 53.050 -0.245 0.000 0.885 135 N CB 1.076 39.427 38.487 -0.227 0.000 1.062 135 N HN 0.728 nan 8.380 nan 0.000 0.471 136 A N 4.435 127.244 122.820 -0.018 0.000 1.978 136 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 136 A C 2.101 179.721 177.584 0.060 0.000 1.170 136 A CA 1.841 53.897 52.037 0.033 0.000 0.636 136 A CB -0.621 18.418 19.000 0.064 0.000 0.810 136 A HN 0.822 nan 8.150 nan 0.000 0.448 137 A N -1.751 121.029 122.820 -0.066 0.000 2.067 137 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 137 A C 1.229 178.356 177.584 -0.762 0.000 1.158 137 A CA 0.889 52.693 52.037 -0.388 0.000 0.661 137 A CB -0.525 18.222 19.000 -0.423 0.000 0.801 137 A HN 0.470 nan 8.150 nan 0.000 0.452 138 F N -1.161 118.623 119.950 -0.277 0.000 2.750 138 F HA 0.272 4.799 4.527 -0.000 0.000 0.297 138 F C 0.069 175.748 175.800 -0.202 0.000 1.138 138 F CA -0.565 57.272 58.000 -0.272 0.000 1.346 138 F CB 0.375 39.337 39.000 -0.064 0.000 0.965 138 F HN -0.005 nan 8.300 nan 0.000 0.514 139 C N 0.389 119.538 119.300 -0.251 0.000 2.340 139 C HA 0.549 5.008 4.460 -0.000 0.000 0.323 139 C C -0.685 174.168 174.990 -0.229 0.000 1.260 139 C CA -1.011 57.972 59.018 -0.058 0.000 1.464 139 C CB -0.439 27.320 27.740 0.032 0.000 2.156 139 C HN 0.248 nan 8.230 nan 0.000 0.476 140 Y N 2.394 122.766 120.300 0.119 0.000 2.335 140 Y HA 0.423 4.973 4.550 -0.000 0.000 0.338 140 Y C 0.680 176.644 175.900 0.107 0.000 0.977 140 Y CA -0.974 57.208 58.100 0.136 0.000 1.114 140 Y CB 0.990 39.571 38.460 0.202 0.000 1.182 140 Y HN 0.584 nan 8.280 nan 0.000 0.463 141 K N 3.365 123.879 120.400 0.191 0.000 2.448 141 K HA 0.312 4.632 4.320 -0.000 0.000 0.278 141 K C -1.021 175.633 176.600 0.091 0.000 1.009 141 K CA -0.143 56.206 56.287 0.103 0.000 0.995 141 K CB 0.616 33.151 32.500 0.060 0.000 0.917 141 K HN 0.665 nan 8.250 nan 0.000 0.481 142 L N 4.202 125.439 121.223 0.022 0.000 2.312 142 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 142 L C -2.091 174.742 176.870 -0.062 0.000 1.070 142 L CA -2.577 52.243 54.840 -0.033 0.000 0.805 142 L CB 1.339 43.324 42.059 -0.124 0.000 1.174 142 L HN 0.536 nan 8.230 nan 0.000 0.434 143 P HA 0.054 nan 4.420 nan 0.000 0.272 143 P C -0.190 177.057 177.300 -0.089 0.000 1.230 143 P CA -0.322 62.746 63.100 -0.053 0.000 0.788 143 P CB 0.659 32.334 31.700 -0.042 0.000 0.949 144 D N 0.588 120.943 120.400 -0.074 0.000 2.178 144 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 144 D C 1.150 177.395 176.300 -0.092 0.000 0.980 144 D CA 1.261 55.209 54.000 -0.087 0.000 0.842 144 D CB -0.509 40.258 40.800 -0.056 0.000 0.948 144 D HN 0.467 nan 8.370 nan 0.000 0.472 145 N N 0.450 119.106 118.700 -0.073 0.000 2.362 145 N HA -0.039 4.700 4.740 -0.000 0.000 0.204 145 N C -0.506 174.957 175.510 -0.079 0.000 1.166 145 N CA 0.030 53.040 53.050 -0.066 0.000 0.831 145 N CB 0.323 38.782 38.487 -0.047 0.000 1.008 145 N HN -0.086 nan 8.380 nan 0.000 0.472 146 V N 1.283 121.132 119.914 -0.109 0.000 2.487 146 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 146 V C 0.522 176.506 176.094 -0.183 0.000 1.028 146 V CA -0.857 61.372 62.300 -0.119 0.000 0.860 146 V CB 1.397 33.156 31.823 -0.107 0.000 0.991 146 V HN 0.374 nan 8.190 nan 0.000 0.427 147 T N 0.953 115.418 114.554 -0.148 0.000 2.788 147 T HA 0.360 4.709 4.350 -0.000 0.000 0.287 147 T C 0.994 175.577 174.700 -0.194 0.000 1.007 147 T CA 0.015 62.009 62.100 -0.176 0.000 1.005 147 T CB 0.550 69.385 68.868 -0.055 0.000 1.012 147 T HN 0.274 nan 8.240 nan 0.000 0.530 148 F N 0.380 120.233 119.950 -0.160 0.000 2.134 148 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 148 F C 2.802 178.560 175.800 -0.070 0.000 1.097 148 F CA 1.526 59.410 58.000 -0.193 0.000 1.264 148 F CB -0.329 38.350 39.000 -0.535 0.000 1.001 148 F HN 0.697 nan 8.300 nan 0.000 0.479 149 E N 0.001 120.294 120.200 0.154 0.000 2.153 149 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 149 E C 2.002 178.628 176.600 0.045 0.000 0.988 149 E CA 1.212 57.675 56.400 0.105 0.000 0.811 149 E CB -0.240 29.513 29.700 0.089 0.000 0.746 149 E HN 0.552 nan 8.360 nan 0.000 0.466 150 E N 0.098 120.303 120.200 0.007 0.000 2.106 150 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 150 E C 2.206 178.783 176.600 -0.039 0.000 0.984 150 E CA 0.793 57.174 56.400 -0.032 0.000 0.806 150 E CB -0.147 29.519 29.700 -0.056 0.000 0.750 150 E HN 0.292 nan 8.360 nan 0.000 0.458 151 G N 1.172 109.963 108.800 -0.014 0.000 2.418 151 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 151 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 151 G C 1.658 176.595 174.900 0.061 0.000 1.158 151 G CA 0.848 45.960 45.100 0.020 0.000 0.771 151 G HN 0.340 nan 8.290 nan 0.000 0.545 152 A N 0.367 123.232 122.820 0.076 0.000 1.968 152 A HA 0.219 4.538 4.320 -0.000 0.000 0.217 152 A C 2.289 179.887 177.584 0.023 0.000 1.169 152 A CA 0.815 52.896 52.037 0.073 0.000 0.638 152 A CB -0.279 18.766 19.000 0.075 0.000 0.812 152 A HN 0.344 nan 8.150 nan 0.000 0.446 153 L N -0.271 120.945 121.223 -0.013 0.000 2.551 153 L HA -0.014 4.326 4.340 -0.000 0.000 0.228 153 L C 1.929 178.719 176.870 -0.133 0.000 1.153 153 L CA 0.228 55.040 54.840 -0.047 0.000 0.851 153 L CB -0.345 41.690 42.059 -0.040 0.000 0.959 153 L HN 0.381 nan 8.230 nan 0.000 0.451 154 I N -0.487 119.956 120.570 -0.213 0.000 2.454 154 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 154 I C 2.658 178.377 176.117 -0.663 0.000 1.156 154 I CA 0.852 61.847 61.300 -0.509 0.000 1.433 154 I CB -0.214 37.337 38.000 -0.748 0.000 1.082 154 I HN 0.340 nan 8.210 nan 0.000 0.432 155 E N 1.853 121.891 120.200 -0.270 0.000 2.017 155 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 155 E C -0.498 176.088 176.600 -0.023 0.000 0.997 155 E CA 1.801 58.174 56.400 -0.046 0.000 0.804 155 E CB -1.164 28.696 29.700 0.266 0.000 0.757 155 E HN 0.286 nan 8.360 nan 0.000 0.448 156 P HA -0.129 nan 4.420 nan 0.000 0.217 156 P C 1.953 179.252 177.300 -0.003 0.000 1.151 156 P CA 0.815 63.958 63.100 0.071 0.000 0.828 156 P CB -0.164 31.575 31.700 0.064 0.000 0.788 157 L N 0.575 121.734 121.223 -0.107 0.000 2.042 157 L HA -0.122 4.217 4.340 -0.000 0.000 0.210 157 L C 2.332 179.114 176.870 -0.146 0.000 1.076 157 L CA 2.000 56.761 54.840 -0.132 0.000 0.749 157 L CB -1.481 40.459 42.059 -0.198 0.000 0.893 157 L HN -0.146 nan 8.230 nan 0.000 0.432 158 S N -1.280 114.247 115.700 -0.288 0.000 2.419 158 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 158 S C 1.947 176.617 174.600 0.118 0.000 1.016 158 S CA 1.245 59.287 58.200 -0.263 0.000 0.974 158 S CB -0.379 62.349 63.200 -0.787 0.000 0.786 158 S HN 0.371 nan 8.310 nan 0.000 0.492 159 V N 1.516 121.568 119.914 0.228 0.000 2.358 159 V HA -0.125 3.994 4.120 -0.000 0.000 0.246 159 V C 2.616 178.824 176.094 0.189 0.000 1.047 159 V CA 1.924 64.410 62.300 0.310 0.000 1.035 159 V CB -1.420 30.550 31.823 0.244 0.000 0.658 159 V HN 0.577 nan 8.190 nan 0.000 0.452 160 G N -0.282 108.580 108.800 0.104 0.000 2.408 160 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 160 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 160 G C 1.584 176.522 174.900 0.063 0.000 1.150 160 G CA 0.852 45.991 45.100 0.065 0.000 0.776 160 G HN 0.475 nan 8.290 nan 0.000 0.542 161 I N -0.163 120.442 120.570 0.057 0.000 2.179 161 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 161 I C 2.524 178.714 176.117 0.122 0.000 1.088 161 I CA 1.444 62.778 61.300 0.056 0.000 1.357 161 I CB -0.314 37.694 38.000 0.014 0.000 1.051 161 I HN 0.185 nan 8.210 nan 0.000 0.409 162 H N 1.141 120.259 119.070 0.081 0.000 2.353 162 H HA -0.114 4.441 4.556 -0.001 0.000 0.300 162 H C 2.146 177.517 175.328 0.072 0.000 1.090 162 H CA 1.707 57.815 56.048 0.101 0.000 1.327 162 H CB -0.073 29.788 29.762 0.164 0.000 1.383 162 H HN 0.294 nan 8.280 nan 0.000 0.508 163 A N -0.368 122.492 122.820 0.067 0.000 1.883 163 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 163 A C 2.768 180.336 177.584 -0.027 0.000 1.186 163 A CA 1.609 53.641 52.037 -0.009 0.000 0.624 163 A CB -1.232 17.795 19.000 0.045 0.000 0.822 163 A HN 0.635 nan 8.150 nan 0.000 0.444 164 C N -1.239 118.064 119.300 0.006 0.000 2.435 164 C HA -0.011 4.448 4.460 -0.000 0.000 0.279 164 C C 2.868 177.857 174.990 -0.002 0.000 1.321 164 C CA 0.880 59.905 59.018 0.010 0.000 1.752 164 C CB -1.334 26.419 27.740 0.021 0.000 1.959 164 C HN 0.584 nan 8.230 nan 0.000 0.500 165 R N 0.488 120.976 120.500 -0.019 0.000 2.062 165 R HA -0.046 4.293 4.340 -0.000 0.000 0.231 165 R C 2.516 178.781 176.300 -0.058 0.000 1.136 165 R CA 1.039 57.125 56.100 -0.023 0.000 0.948 165 R CB -0.271 30.026 30.300 -0.005 0.000 0.845 165 R HN 0.520 nan 8.270 nan 0.000 0.430 166 R N -0.255 120.159 120.500 -0.144 0.000 2.127 166 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 166 R C 2.145 178.409 176.300 -0.059 0.000 1.134 166 R CA 1.452 57.468 56.100 -0.140 0.000 0.975 166 R CB -0.415 29.744 30.300 -0.234 0.000 0.865 166 R HN 0.341 nan 8.270 nan 0.000 0.447 167 G N -0.534 108.245 108.800 -0.036 0.000 2.712 167 G HA2 0.073 4.033 3.960 -0.000 0.000 0.212 167 G HA3 0.073 4.033 3.960 -0.000 0.000 0.212 167 G C 0.908 175.828 174.900 0.033 0.000 1.142 167 G CA 0.485 45.583 45.100 -0.003 0.000 0.789 167 G HN 0.469 nan 8.290 nan 0.000 0.535 168 G N -0.642 108.180 108.800 0.037 0.000 2.160 168 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 168 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 168 G C 0.319 175.301 174.900 0.137 0.000 1.008 168 G CA 0.079 45.222 45.100 0.072 0.000 0.724 168 G HN 0.714 nan 8.290 nan 0.000 0.514 169 V N 0.426 120.415 119.914 0.124 0.000 2.617 169 V HA 0.508 4.627 4.120 -0.000 0.000 0.304 169 V C 0.980 177.066 176.094 -0.013 0.000 1.040 169 V CA 1.489 63.897 62.300 0.179 0.000 1.149 169 V CB 1.139 33.025 31.823 0.105 0.000 0.914 169 V HN 0.674 nan 8.190 nan 0.000 0.487 170 T N 4.040 118.428 114.554 -0.278 0.000 2.671 170 T HA 0.445 4.795 4.350 -0.000 0.000 0.300 170 T C -0.905 173.571 174.700 -0.372 0.000 1.238 170 T CA -0.838 61.061 62.100 -0.335 0.000 1.020 170 T CB 1.049 69.724 68.868 -0.322 0.000 1.503 170 T HN 0.496 nan 8.240 nan 0.000 0.497 171 L N 2.432 123.517 121.223 -0.229 0.000 2.706 171 L HA 0.349 4.689 4.340 -0.000 0.000 0.282 171 L C 1.535 178.327 176.870 -0.129 0.000 1.219 171 L CA 2.463 57.220 54.840 -0.140 0.000 0.935 171 L CB -0.334 41.669 42.059 -0.092 0.000 1.204 171 L HN 1.090 nan 8.230 nan 0.000 0.491 172 G N 2.173 110.946 108.800 -0.045 0.000 2.179 172 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 172 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 172 G C 0.521 175.485 174.900 0.107 0.000 0.977 172 G CA 0.459 45.569 45.100 0.017 0.000 0.641 172 G HN 0.842 nan 8.290 nan 0.000 0.533 173 H N 0.812 119.883 119.070 0.001 0.000 2.771 173 H HA 0.352 4.908 4.556 -0.000 0.000 0.364 173 H C 0.140 175.470 175.328 0.002 0.000 1.133 173 H CA -0.082 55.967 56.048 0.001 0.000 1.423 173 H CB 0.537 30.300 29.762 0.001 0.000 1.425 173 H HN -0.049 nan 8.280 nan 0.000 0.606 174 K N 2.802 123.254 120.400 0.087 0.000 2.265 174 K HA 0.306 4.626 4.320 -0.000 0.000 0.267 174 K C -1.020 175.584 176.600 0.006 0.000 0.994 174 K CA -0.556 55.751 56.287 0.033 0.000 0.860 174 K CB 1.803 34.308 32.500 0.008 0.000 1.099 174 K HN 0.223 nan 8.250 nan 0.000 0.448 175 V N 3.614 123.542 119.914 0.023 0.000 2.604 175 V HA 0.381 4.501 4.120 -0.000 0.000 0.305 175 V C -0.680 175.420 176.094 0.010 0.000 1.043 175 V CA -1.173 61.136 62.300 0.013 0.000 0.888 175 V CB 1.971 33.816 31.823 0.036 0.000 0.995 175 V HN 0.557 nan 8.190 nan 0.000 0.429 176 L N 5.981 127.206 121.223 0.004 0.000 2.287 176 L HA 0.716 5.056 4.340 -0.000 0.000 0.287 176 L C -0.619 176.256 176.870 0.009 0.000 1.022 176 L CA 0.041 54.886 54.840 0.007 0.000 0.814 176 L CB 1.598 43.661 42.059 0.007 0.000 1.217 176 L HN 0.437 nan 8.230 nan 0.000 0.420 177 V N 4.980 124.902 119.914 0.012 0.000 2.357 177 V HA 0.321 4.440 4.120 -0.000 0.000 0.284 177 V C -0.336 175.765 176.094 0.013 0.000 1.018 177 V CA -0.518 61.790 62.300 0.013 0.000 0.841 177 V CB 1.216 33.048 31.823 0.015 0.000 0.991 177 V HN 0.894 nan 8.190 nan 0.000 0.437 178 C N 4.577 123.885 119.300 0.013 0.000 2.303 178 C HA 0.813 5.273 4.460 -0.000 0.000 0.341 178 C C 0.891 175.889 174.990 0.014 0.000 1.244 178 C CA -0.169 58.857 59.018 0.013 0.000 1.765 178 C CB -0.705 27.041 27.740 0.011 0.000 2.379 178 C HN 1.323 nan 8.230 nan 0.000 0.530 179 G N 2.554 111.362 108.800 0.014 0.000 3.069 179 G HA2 0.376 4.336 3.960 -0.000 0.000 0.686 179 G HA3 0.376 4.336 3.960 -0.000 0.000 0.686 179 G C -0.204 174.704 174.900 0.014 0.000 1.161 179 G CA -0.176 44.933 45.100 0.015 0.000 0.804 179 G HN 1.384 nan 8.290 nan 0.000 0.608 180 A N 1.426 124.253 122.820 0.010 0.000 2.630 180 A HA 0.773 5.092 4.320 -0.000 0.000 0.290 180 A C 1.415 179.003 177.584 0.006 0.000 1.267 180 A CA 1.178 53.220 52.037 0.007 0.000 0.950 180 A CB -0.118 18.884 19.000 0.003 0.000 1.144 180 A HN 2.180 nan 8.150 nan 0.000 0.527 181 G N 0.309 109.116 108.800 0.011 0.000 2.621 181 G HA2 0.396 4.356 3.960 -0.000 0.000 0.271 181 G HA3 0.396 4.356 3.960 -0.000 0.000 0.271 181 G C -0.717 174.196 174.900 0.021 0.000 1.236 181 G CA -0.699 44.408 45.100 0.011 0.000 0.958 181 G HN 0.096 nan 8.290 nan 0.000 0.512 182 P HA -0.138 nan 4.420 nan 0.000 0.216 182 P C 1.776 179.103 177.300 0.045 0.000 1.150 182 P CA 0.972 64.095 63.100 0.038 0.000 0.843 182 P CB 0.171 31.907 31.700 0.059 0.000 0.787 183 I N 0.053 120.658 120.570 0.057 0.000 2.286 183 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 183 I C 2.713 178.857 176.117 0.044 0.000 1.104 183 I CA 1.734 63.070 61.300 0.060 0.000 1.397 183 I CB -2.177 35.866 38.000 0.071 0.000 1.072 183 I HN 0.019 nan 8.210 nan 0.000 0.417 184 G N 0.301 109.122 108.800 0.035 0.000 2.422 184 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 184 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 184 G C 1.744 176.656 174.900 0.020 0.000 1.140 184 G CA 0.318 45.434 45.100 0.026 0.000 0.775 184 G HN 0.243 nan 8.290 nan 0.000 0.545 185 M N 0.638 120.249 119.600 0.018 0.000 2.156 185 M HA -0.028 4.451 4.480 -0.000 0.000 0.264 185 M C 2.816 179.121 176.300 0.009 0.000 1.067 185 M CA 1.328 56.635 55.300 0.011 0.000 1.131 185 M CB -0.352 32.253 32.600 0.008 0.000 1.368 185 M HN 0.215 nan 8.290 nan 0.000 0.416 186 V N -3.020 116.901 119.914 0.012 0.000 2.515 186 V HA -0.142 3.977 4.120 -0.000 0.000 0.250 186 V C 2.033 178.132 176.094 0.007 0.000 1.058 186 V CA 2.037 64.339 62.300 0.003 0.000 1.064 186 V CB -1.715 30.110 31.823 0.003 0.000 0.675 186 V HN 0.358 nan 8.190 nan 0.000 0.461 187 T N 1.571 116.136 114.554 0.019 0.000 2.746 187 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 187 T C 1.850 176.559 174.700 0.015 0.000 1.039 187 T CA 2.125 64.238 62.100 0.022 0.000 1.142 187 T CB -0.410 68.475 68.868 0.028 0.000 0.866 187 T HN 0.503 nan 8.240 nan 0.000 0.444 188 L N 1.143 122.373 121.223 0.012 0.000 2.017 188 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 188 L C 2.142 179.014 176.870 0.004 0.000 1.073 188 L CA 1.673 56.519 54.840 0.010 0.000 0.745 188 L CB -0.833 41.231 42.059 0.008 0.000 0.894 188 L HN 0.236 nan 8.230 nan 0.000 0.432 189 L N -1.350 119.873 121.223 -0.001 0.000 2.042 189 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 189 L C 2.468 179.332 176.870 -0.010 0.000 1.076 189 L CA 1.277 56.112 54.840 -0.009 0.000 0.749 189 L CB -0.748 41.301 42.059 -0.016 0.000 0.893 189 L HN 0.177 nan 8.230 nan 0.000 0.432 190 V N 0.015 119.924 119.914 -0.009 0.000 2.307 190 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 190 V C 2.781 178.875 176.094 -0.001 0.000 1.045 190 V CA 1.720 64.015 62.300 -0.009 0.000 1.024 190 V CB -0.891 30.929 31.823 -0.004 0.000 0.651 190 V HN 0.471 nan 8.190 nan 0.000 0.449 191 A N -0.164 122.661 122.820 0.009 0.000 1.883 191 A HA -0.242 4.077 4.320 -0.000 0.000 0.217 191 A C 2.312 179.903 177.584 0.011 0.000 1.186 191 A CA 1.913 53.960 52.037 0.018 0.000 0.624 191 A CB -0.451 18.565 19.000 0.026 0.000 0.822 191 A HN 0.447 nan 8.150 nan 0.000 0.444 192 K N -0.383 120.020 120.400 0.006 0.000 2.057 192 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 192 K C 2.282 178.879 176.600 -0.006 0.000 1.049 192 K CA 1.273 57.561 56.287 0.002 0.000 0.931 192 K CB -0.651 31.849 32.500 -0.001 0.000 0.714 192 K HN 0.462 nan 8.250 nan 0.000 0.440 193 A N 1.217 124.031 122.820 -0.010 0.000 2.019 193 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 193 A C 2.034 179.608 177.584 -0.016 0.000 1.164 193 A CA 1.324 53.352 52.037 -0.015 0.000 0.644 193 A CB -0.419 18.568 19.000 -0.021 0.000 0.805 193 A HN 0.231 nan 8.150 nan 0.000 0.449 194 M N -1.408 118.183 119.600 -0.014 0.000 2.618 194 M HA 0.162 4.641 4.480 -0.000 0.000 0.240 194 M C 1.273 177.555 176.300 -0.031 0.000 1.123 194 M CA 0.816 56.103 55.300 -0.021 0.000 1.060 194 M CB 0.225 32.815 32.600 -0.016 0.000 1.535 194 M HN 0.628 nan 8.290 nan 0.000 0.507 195 G N 0.662 109.449 108.800 -0.022 0.000 2.144 195 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 195 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 195 G C 0.142 175.033 174.900 -0.014 0.000 0.988 195 G CA -0.128 44.957 45.100 -0.024 0.000 0.659 195 G HN 0.665 nan 8.290 nan 0.000 0.522 196 A N 0.190 123.013 122.820 0.005 0.000 2.520 196 A HA 0.718 5.037 4.320 -0.000 0.000 0.245 196 A C 1.708 179.310 177.584 0.030 0.000 1.072 196 A CA 1.149 53.209 52.037 0.038 0.000 0.761 196 A CB 0.450 19.481 19.000 0.052 0.000 1.004 196 A HN 1.795 nan 8.150 nan 0.000 0.499 197 A N 2.261 125.105 122.820 0.041 0.000 1.897 197 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 197 A C 1.006 178.605 177.584 0.025 0.000 1.181 197 A CA 1.195 53.249 52.037 0.029 0.000 0.620 197 A CB -0.059 18.961 19.000 0.033 0.000 0.821 197 A HN 0.839 nan 8.150 nan 0.000 0.443 198 Q N -0.798 119.022 119.800 0.032 0.000 2.315 198 Q HA 0.551 4.891 4.340 -0.000 0.000 0.273 198 Q C -1.965 174.051 176.000 0.025 0.000 1.053 198 Q CA -0.481 55.337 55.803 0.024 0.000 0.817 198 Q CB 2.684 31.434 28.738 0.020 0.000 1.326 198 Q HN 0.075 nan 8.270 nan 0.000 0.423 199 V N 2.279 122.205 119.914 0.019 0.000 2.444 199 V HA 0.429 4.548 4.120 -0.000 0.000 0.294 199 V C -0.391 175.711 176.094 0.013 0.000 1.022 199 V CA -0.727 61.584 62.300 0.018 0.000 0.850 199 V CB 1.943 33.776 31.823 0.017 0.000 0.992 199 V HN 0.530 nan 8.190 nan 0.000 0.426 200 V N 5.509 125.431 119.914 0.013 0.000 2.435 200 V HA 0.575 4.695 4.120 -0.000 0.000 0.290 200 V C -0.183 175.917 176.094 0.011 0.000 1.030 200 V CA -0.616 61.690 62.300 0.011 0.000 0.881 200 V CB 1.770 33.599 31.823 0.010 0.000 0.983 200 V HN 0.586 nan 8.190 nan 0.000 0.445 201 V N 3.921 123.841 119.914 0.009 0.000 2.495 201 V HA 0.652 4.772 4.120 -0.000 0.000 0.298 201 V C 0.318 176.417 176.094 0.009 0.000 1.031 201 V CA -0.375 61.931 62.300 0.009 0.000 0.871 201 V CB 2.136 33.964 31.823 0.008 0.000 0.988 201 V HN 1.049 nan 8.190 nan 0.000 0.432 202 T N 0.448 115.008 114.554 0.010 0.000 2.950 202 T HA 0.814 5.164 4.350 -0.000 0.000 0.288 202 T C -0.975 173.730 174.700 0.009 0.000 1.035 202 T CA -0.572 61.533 62.100 0.010 0.000 1.028 202 T CB 2.473 71.348 68.868 0.012 0.000 1.109 202 T HN 0.781 nan 8.240 nan 0.000 0.514 203 D N -0.236 120.169 120.400 0.008 0.000 2.926 203 D HA 0.089 4.729 4.640 -0.000 0.000 0.272 203 D C 0.303 176.606 176.300 0.006 0.000 1.172 203 D CA -0.543 53.461 54.000 0.007 0.000 0.731 203 D CB 1.248 42.051 40.800 0.005 0.000 1.282 203 D HN 0.547 nan 8.370 nan 0.000 0.430 204 L N 0.420 121.646 121.223 0.005 0.000 2.341 204 L HA 0.104 4.444 4.340 -0.000 0.000 0.214 204 L C 1.398 178.270 176.870 0.002 0.000 1.115 204 L CA 0.579 55.422 54.840 0.005 0.000 0.820 204 L CB -0.031 42.031 42.059 0.005 0.000 0.944 204 L HN 0.130 nan 8.230 nan 0.000 0.452 205 S N -0.030 115.670 115.700 0.000 0.000 2.452 205 S HA 0.469 4.939 4.470 -0.000 0.000 0.284 205 S C 1.029 175.628 174.600 -0.002 0.000 1.171 205 S CA -0.163 58.035 58.200 -0.002 0.000 1.064 205 S CB 1.720 64.916 63.200 -0.006 0.000 0.967 205 S HN 0.233 nan 8.310 nan 0.000 0.484 206 A N 4.674 127.493 122.820 -0.001 0.000 1.969 206 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 206 A C 2.136 179.719 177.584 -0.002 0.000 1.169 206 A CA 2.004 54.040 52.037 -0.001 0.000 0.635 206 A CB -1.236 17.763 19.000 -0.000 0.000 0.810 206 A HN 0.798 nan 8.150 nan 0.000 0.445 207 T N -0.220 114.332 114.554 -0.003 0.000 2.708 207 T HA -0.148 4.201 4.350 -0.000 0.000 0.266 207 T C 2.066 176.763 174.700 -0.006 0.000 1.037 207 T CA 1.614 63.711 62.100 -0.005 0.000 1.146 207 T CB -0.226 68.638 68.868 -0.007 0.000 0.865 207 T HN 0.519 nan 8.240 nan 0.000 0.435 208 R N 0.418 120.913 120.500 -0.008 0.000 2.115 208 R HA 0.106 4.445 4.340 -0.000 0.000 0.230 208 R C 2.445 178.743 176.300 -0.004 0.000 1.111 208 R CA 0.818 56.913 56.100 -0.008 0.000 0.976 208 R CB -0.434 29.860 30.300 -0.010 0.000 0.870 208 R HN 0.375 nan 8.270 nan 0.000 0.445 209 L N -0.125 121.097 121.223 -0.002 0.000 2.141 209 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 209 L C 2.593 179.463 176.870 -0.001 0.000 1.094 209 L CA 0.950 55.789 54.840 -0.000 0.000 0.763 209 L CB -0.398 41.661 42.059 0.001 0.000 0.908 209 L HN 0.183 nan 8.230 nan 0.000 0.437 210 S N -0.271 115.428 115.700 -0.002 0.000 2.383 210 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 210 S C 2.160 176.758 174.600 -0.003 0.000 1.026 210 S CA 1.184 59.383 58.200 -0.002 0.000 0.981 210 S CB -0.031 63.167 63.200 -0.003 0.000 0.818 210 S HN 0.172 nan 8.310 nan 0.000 0.472 211 K N 1.471 121.869 120.400 -0.004 0.000 2.097 211 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 211 K C 2.164 178.762 176.600 -0.004 0.000 1.050 211 K CA 1.291 57.575 56.287 -0.005 0.000 0.938 211 K CB -0.989 31.507 32.500 -0.006 0.000 0.718 211 K HN 0.382 nan 8.250 nan 0.000 0.442 212 A N 1.685 124.504 122.820 -0.002 0.000 1.902 212 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 212 A C 2.115 179.699 177.584 -0.001 0.000 1.181 212 A CA 1.479 53.516 52.037 -0.000 0.000 0.623 212 A CB -0.332 18.668 19.000 0.002 0.000 0.818 212 A HN 0.157 nan 8.150 nan 0.000 0.443 213 K N -0.043 120.357 120.400 -0.001 0.000 2.032 213 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 213 K C 1.848 178.447 176.600 -0.002 0.000 1.048 213 K CA 1.744 58.030 56.287 -0.001 0.000 0.927 213 K CB -0.470 32.029 32.500 -0.001 0.000 0.712 213 K HN 0.704 nan 8.250 nan 0.000 0.441 214 E N 0.466 120.664 120.200 -0.003 0.000 2.130 214 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 214 E C 1.749 178.346 176.600 -0.006 0.000 0.998 214 E CA 1.382 57.779 56.400 -0.005 0.000 0.806 214 E CB -0.186 29.510 29.700 -0.006 0.000 0.738 214 E HN 0.488 nan 8.360 nan 0.000 0.459 215 I N -4.356 116.211 120.570 -0.005 0.000 3.861 215 I HA 0.393 4.563 4.170 -0.000 0.000 0.329 215 I C 1.088 177.202 176.117 -0.005 0.000 1.321 215 I CA 0.416 61.712 61.300 -0.006 0.000 1.126 215 I CB 0.706 38.702 38.000 -0.007 0.000 1.018 215 I HN 0.102 nan 8.210 nan 0.000 0.407 216 G N 1.132 109.930 108.800 -0.003 0.000 2.367 216 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.181 216 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.181 216 G C 0.483 175.384 174.900 0.001 0.000 1.000 216 G CA -0.255 44.844 45.100 -0.002 0.000 0.693 216 G HN 0.732 nan 8.290 nan 0.000 0.480 217 A N 0.949 123.770 122.820 0.002 0.000 2.545 217 A HA 0.458 4.778 4.320 -0.000 0.000 0.253 217 A C 1.226 178.813 177.584 0.004 0.000 1.074 217 A CA 1.081 53.120 52.037 0.004 0.000 0.760 217 A CB 0.168 19.170 19.000 0.004 0.000 1.005 217 A HN 0.259 nan 8.150 nan 0.000 0.506 218 D N 1.497 121.900 120.400 0.006 0.000 2.162 218 D HA 0.073 4.712 4.640 -0.000 0.000 0.203 218 D C 0.276 176.580 176.300 0.005 0.000 0.967 218 D CA 1.335 55.339 54.000 0.006 0.000 0.840 218 D CB 0.096 40.901 40.800 0.008 0.000 0.972 218 D HN 0.539 nan 8.370 nan 0.000 0.482 219 L N 0.076 121.303 121.223 0.006 0.000 2.434 219 L HA 0.423 4.763 4.340 -0.000 0.000 0.260 219 L C -0.743 176.130 176.870 0.006 0.000 0.983 219 L CA -1.036 53.808 54.840 0.006 0.000 0.820 219 L CB 2.929 44.992 42.059 0.007 0.000 1.361 219 L HN -0.255 nan 8.230 nan 0.000 0.410 220 V N 0.276 120.193 119.914 0.005 0.000 2.925 220 V HA 0.685 4.804 4.120 -0.000 0.000 0.311 220 V C -1.160 174.937 176.094 0.005 0.000 1.104 220 V CA -0.680 61.623 62.300 0.005 0.000 0.954 220 V CB 2.288 34.113 31.823 0.004 0.000 1.022 220 V HN 0.637 nan 8.190 nan 0.000 0.427 221 L N 3.125 124.351 121.223 0.006 0.000 2.404 221 L HA 0.535 4.875 4.340 -0.000 0.000 0.272 221 L C -0.359 176.514 176.870 0.006 0.000 0.980 221 L CA -0.342 54.502 54.840 0.006 0.000 0.836 221 L CB 1.947 44.010 42.059 0.007 0.000 1.238 221 L HN 0.957 nan 8.230 nan 0.000 0.408 222 Q N 4.082 123.885 119.800 0.004 0.000 2.288 222 Q HA 0.344 4.684 4.340 -0.000 0.000 0.258 222 Q C -0.792 175.211 176.000 0.005 0.000 0.957 222 Q CA -0.592 55.213 55.803 0.004 0.000 0.919 222 Q CB 1.054 29.794 28.738 0.003 0.000 1.185 222 Q HN 0.415 nan 8.270 nan 0.000 0.408 223 I N 3.651 124.224 120.570 0.006 0.000 2.365 223 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 223 I C 0.889 177.009 176.117 0.006 0.000 1.004 223 I CA 0.180 61.484 61.300 0.007 0.000 1.311 223 I CB 0.794 38.800 38.000 0.009 0.000 1.401 223 I HN 0.868 nan 8.210 nan 0.000 0.491 224 S N 6.199 121.902 115.700 0.005 0.000 3.128 224 S HA 0.318 4.788 4.470 -0.000 0.000 0.171 224 S C 0.832 175.434 174.600 0.004 0.000 0.707 224 S CA -0.326 57.876 58.200 0.004 0.000 0.851 224 S CB 0.592 63.794 63.200 0.002 0.000 0.872 224 S HN 0.578 nan 8.310 nan 0.000 0.724 225 K N 1.151 121.553 120.400 0.003 0.000 2.506 225 K HA 0.369 4.689 4.320 -0.000 0.000 0.204 225 K C -0.892 175.709 176.600 0.002 0.000 1.045 225 K CA -0.057 56.231 56.287 0.003 0.000 1.074 225 K CB 0.730 33.230 32.500 0.001 0.000 0.842 225 K HN 0.376 nan 8.250 nan 0.000 0.514 226 E N 1.583 121.785 120.200 0.002 0.000 2.408 226 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 226 E C 0.252 176.854 176.600 0.004 0.000 1.110 226 E CA -0.041 56.359 56.400 -0.000 0.000 0.929 226 E CB 0.605 30.305 29.700 0.000 0.000 0.971 226 E HN 0.143 nan 8.360 nan 0.000 0.438 227 S N 1.289 116.989 115.700 -0.001 0.000 2.669 227 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 227 S C -1.863 172.751 174.600 0.023 0.000 1.225 227 S CA -1.218 56.986 58.200 0.006 0.000 0.991 227 S CB 1.144 64.337 63.200 -0.012 0.000 0.987 227 S HN 0.193 nan 8.310 nan 0.000 0.552 228 P HA -0.106 nan 4.420 nan 0.000 0.215 228 P C 1.307 178.679 177.300 0.120 0.000 1.153 228 P CA 1.332 64.513 63.100 0.135 0.000 0.853 228 P CB -0.034 31.812 31.700 0.243 0.000 0.788 229 Q N -0.316 119.459 119.800 -0.041 0.000 2.084 229 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 229 Q C 2.067 178.004 176.000 -0.104 0.000 0.978 229 Q CA 1.508 57.168 55.803 -0.237 0.000 0.844 229 Q CB -0.775 27.715 28.738 -0.413 0.000 0.898 229 Q HN 0.408 nan 8.270 nan 0.000 0.426 230 E N -0.087 120.075 120.200 -0.062 0.000 2.110 230 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 230 E C 1.756 178.349 176.600 -0.011 0.000 0.988 230 E CA 0.772 57.150 56.400 -0.037 0.000 0.804 230 E CB -0.048 29.636 29.700 -0.028 0.000 0.745 230 E HN 0.263 nan 8.360 nan 0.000 0.458 231 I N 1.277 121.852 120.570 0.008 0.000 2.142 231 I HA -0.242 3.927 4.170 -0.000 0.000 0.240 231 I C 2.542 178.675 176.117 0.028 0.000 1.078 231 I CA 1.270 62.583 61.300 0.022 0.000 1.343 231 I CB -1.497 36.524 38.000 0.036 0.000 1.046 231 I HN 0.042 nan 8.210 nan 0.000 0.405 232 A N 0.812 123.659 122.820 0.046 0.000 1.908 232 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 232 A C 2.507 180.107 177.584 0.027 0.000 1.181 232 A CA 1.585 53.657 52.037 0.058 0.000 0.627 232 A CB -0.620 18.445 19.000 0.109 0.000 0.818 232 A HN 0.339 nan 8.150 nan 0.000 0.445 233 R N -0.453 120.048 120.500 0.001 0.000 2.073 233 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 233 R C 2.269 178.569 176.300 -0.001 0.000 1.134 233 R CA 1.671 57.767 56.100 -0.008 0.000 0.952 233 R CB -0.298 29.986 30.300 -0.027 0.000 0.850 233 R HN 0.516 nan 8.270 nan 0.000 0.433 234 K N 0.157 120.558 120.400 0.000 0.000 2.057 234 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 234 K C 2.090 178.694 176.600 0.007 0.000 1.049 234 K CA 1.339 57.627 56.287 0.002 0.000 0.931 234 K CB -0.119 32.382 32.500 0.003 0.000 0.714 234 K HN 0.012 nan 8.250 nan 0.000 0.440 235 V N 1.514 121.435 119.914 0.012 0.000 2.295 235 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 235 V C 2.292 178.394 176.094 0.012 0.000 1.049 235 V CA 1.871 64.179 62.300 0.014 0.000 1.024 235 V CB -0.390 31.445 31.823 0.020 0.000 0.648 235 V HN 0.397 nan 8.190 nan 0.000 0.447 236 E N 0.144 120.353 120.200 0.014 0.000 2.110 236 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 236 E C 2.264 178.869 176.600 0.008 0.000 0.988 236 E CA 1.266 57.673 56.400 0.012 0.000 0.804 236 E CB -0.411 29.298 29.700 0.015 0.000 0.745 236 E HN 0.596 nan 8.360 nan 0.000 0.458 237 G N 0.464 109.268 108.800 0.006 0.000 2.418 237 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 237 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 237 G C 1.440 176.342 174.900 0.004 0.000 1.158 237 G CA 0.718 45.820 45.100 0.003 0.000 0.771 237 G HN 0.280 nan 8.290 nan 0.000 0.545 238 Q N -0.456 119.347 119.800 0.005 0.000 2.119 238 Q HA 0.132 4.472 4.340 -0.000 0.000 0.201 238 Q C 2.569 178.573 176.000 0.006 0.000 0.972 238 Q CA 0.656 56.462 55.803 0.005 0.000 0.847 238 Q CB -0.121 28.620 28.738 0.006 0.000 0.903 238 Q HN 0.433 nan 8.270 nan 0.000 0.433 239 L N -1.139 120.088 121.223 0.007 0.000 2.341 239 L HA 0.094 4.434 4.340 -0.000 0.000 0.214 239 L C 1.339 178.213 176.870 0.007 0.000 1.115 239 L CA 0.567 55.412 54.840 0.008 0.000 0.820 239 L CB -0.062 42.002 42.059 0.008 0.000 0.944 239 L HN 0.446 nan 8.230 nan 0.000 0.452 240 G N 0.133 108.936 108.800 0.006 0.000 2.162 240 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 240 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 240 G C 0.195 175.098 174.900 0.006 0.000 0.976 240 G CA 0.178 45.281 45.100 0.006 0.000 0.655 240 G HN 0.532 nan 8.290 nan 0.000 0.533 241 C N -2.986 116.318 119.300 0.007 0.000 3.211 241 C HA 0.760 5.220 4.460 -0.000 0.000 0.350 241 C C -0.263 174.731 174.990 0.006 0.000 1.413 241 C CA -1.585 57.437 59.018 0.006 0.000 1.203 241 C CB 1.142 28.885 27.740 0.005 0.000 1.506 241 C HN 0.423 nan 8.230 nan 0.000 0.448 242 K N 2.065 122.467 120.400 0.003 0.000 2.201 242 K HA 0.554 4.873 4.320 -0.000 0.000 0.278 242 K C -2.465 174.125 176.600 -0.017 0.000 1.027 242 K CA -1.166 55.122 56.287 0.003 0.000 0.909 242 K CB 1.334 33.840 32.500 0.010 0.000 1.062 242 K HN 0.580 nan 8.250 nan 0.000 0.465 243 P HA 0.033 nan 4.420 nan 0.000 0.271 243 P C -0.534 176.711 177.300 -0.092 0.000 1.216 243 P CA 0.113 63.185 63.100 -0.046 0.000 0.771 243 P CB 0.948 32.632 31.700 -0.027 0.000 0.864 244 E N 0.949 121.040 120.200 -0.182 0.000 2.268 244 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 244 E C 0.244 176.703 176.600 -0.236 0.000 0.995 244 E CA 0.971 57.203 56.400 -0.281 0.000 0.836 244 E CB 0.026 29.346 29.700 -0.632 0.000 0.763 244 E HN 0.252 nan 8.360 nan 0.000 0.491 245 V N 0.003 119.810 119.914 -0.178 0.000 2.808 245 V HA 0.342 4.462 4.120 -0.000 0.000 0.308 245 V C -0.479 175.590 176.094 -0.042 0.000 1.099 245 V CA -0.898 61.347 62.300 -0.091 0.000 0.920 245 V CB 2.386 34.178 31.823 -0.053 0.000 1.014 245 V HN -0.147 nan 8.190 nan 0.000 0.425 246 T N 5.338 119.877 114.554 -0.025 0.000 2.848 246 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 246 T C -0.543 174.154 174.700 -0.004 0.000 0.995 246 T CA -0.194 61.900 62.100 -0.010 0.000 0.970 246 T CB 1.137 70.001 68.868 -0.007 0.000 0.976 246 T HN 0.435 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 0.279 4.449 4.170 -0.000 0.000 0.283 247 I C 0.218 176.341 176.117 0.010 0.000 1.016 247 I CA -0.780 60.524 61.300 0.008 0.000 1.151 247 I CB 1.240 39.248 38.000 0.014 0.000 1.293 247 I HN 0.376 nan 8.210 nan 0.000 0.458 248 E N 5.581 125.785 120.200 0.007 0.000 2.129 248 E HA 0.172 4.522 4.350 -0.000 0.000 0.283 248 E C -0.667 175.941 176.600 0.015 0.000 1.080 248 E CA -0.077 56.327 56.400 0.008 0.000 0.867 248 E CB 1.025 30.726 29.700 -0.000 0.000 1.056 248 E HN 0.640 nan 8.360 nan 0.000 0.404 249 C N 3.269 122.580 119.300 0.018 0.000 2.660 249 C HA 0.190 4.650 4.460 -0.000 0.000 0.265 249 C C 1.530 176.534 174.990 0.024 0.000 1.573 249 C CA 0.042 59.075 59.018 0.026 0.000 1.751 249 C CB -1.106 26.652 27.740 0.031 0.000 3.033 249 C HN 0.772 nan 8.230 nan 0.000 0.511 250 T N -4.173 110.392 114.554 0.018 0.000 3.010 250 T HA 0.353 4.702 4.350 -0.000 0.000 0.252 250 T C 1.639 176.346 174.700 0.012 0.000 0.963 250 T CA 1.261 63.372 62.100 0.017 0.000 0.952 250 T CB 0.064 68.940 68.868 0.014 0.000 1.182 250 T HN 0.963 nan 8.240 nan 0.000 0.495 251 G N 1.905 110.708 108.800 0.006 0.000 2.179 251 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.260 251 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.260 251 G C 0.320 175.216 174.900 -0.006 0.000 0.977 251 G CA 0.061 45.160 45.100 -0.002 0.000 0.641 251 G HN 1.354 nan 8.290 nan 0.000 0.533 252 A N 0.264 123.082 122.820 -0.002 0.000 2.409 252 A HA 0.677 4.997 4.320 -0.000 0.000 0.262 252 A C 1.154 178.734 177.584 -0.008 0.000 1.113 252 A CA 1.094 53.130 52.037 -0.003 0.000 0.790 252 A CB 0.503 19.504 19.000 0.003 0.000 1.046 252 A HN 0.622 nan 8.150 nan 0.000 0.496 253 E N 2.873 123.066 120.200 -0.011 0.000 2.070 253 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 253 E C 1.932 178.525 176.600 -0.013 0.000 1.004 253 E CA 1.688 58.078 56.400 -0.016 0.000 0.805 253 E CB -0.144 29.548 29.700 -0.014 0.000 0.744 253 E HN 0.825 nan 8.360 nan 0.000 0.451 254 A N 0.414 123.234 122.820 -0.001 0.000 1.940 254 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 254 A C 2.347 179.938 177.584 0.011 0.000 1.176 254 A CA 1.914 53.958 52.037 0.010 0.000 0.631 254 A CB -0.807 18.203 19.000 0.016 0.000 0.814 254 A HN 0.350 nan 8.150 nan 0.000 0.446 255 S N -0.631 115.071 115.700 0.005 0.000 2.383 255 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 255 S C 1.875 176.471 174.600 -0.008 0.000 1.026 255 S CA 1.209 59.412 58.200 0.006 0.000 0.981 255 S CB -0.503 62.700 63.200 0.005 0.000 0.818 255 S HN 0.495 nan 8.310 nan 0.000 0.472 256 I N 1.378 121.936 120.570 -0.021 0.000 2.226 256 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 256 I C 2.714 178.784 176.117 -0.079 0.000 1.100 256 I CA 1.279 62.555 61.300 -0.041 0.000 1.374 256 I CB -0.422 37.553 38.000 -0.042 0.000 1.057 256 I HN 0.399 nan 8.210 nan 0.000 0.413 257 Q N 0.674 120.421 119.800 -0.088 0.000 2.084 257 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 257 Q C 2.506 178.400 176.000 -0.177 0.000 0.978 257 Q CA 1.696 57.384 55.803 -0.190 0.000 0.844 257 Q CB -0.324 28.355 28.738 -0.097 0.000 0.898 257 Q HN 0.587 nan 8.270 nan 0.000 0.426 258 A N 1.198 124.018 122.820 0.000 0.000 1.902 258 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 258 A C 2.331 179.944 177.584 0.047 0.000 1.181 258 A CA 1.677 53.767 52.037 0.089 0.000 0.623 258 A CB -1.242 17.799 19.000 0.068 0.000 0.818 258 A HN 0.483 nan 8.150 nan 0.000 0.443 259 G N -0.022 108.776 108.800 -0.004 0.000 2.422 259 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 259 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 259 G C 1.520 176.413 174.900 -0.012 0.000 1.146 259 G CA 1.133 46.231 45.100 -0.004 0.000 0.769 259 G HN 0.493 nan 8.290 nan 0.000 0.547 260 I N -0.783 119.737 120.570 -0.083 0.000 2.179 260 I HA -0.172 3.997 4.170 -0.000 0.000 0.242 260 I C 2.465 178.614 176.117 0.054 0.000 1.088 260 I CA 1.105 62.354 61.300 -0.085 0.000 1.357 260 I CB -0.309 37.549 38.000 -0.237 0.000 1.051 260 I HN 0.208 nan 8.210 nan 0.000 0.409 261 Y N 0.442 120.790 120.300 0.079 0.000 2.293 261 Y HA -0.162 4.388 4.550 -0.001 0.000 0.291 261 Y C 2.624 178.577 175.900 0.089 0.000 1.137 261 Y CA 0.587 58.720 58.100 0.056 0.000 1.202 261 Y CB -0.232 38.180 38.460 -0.081 0.000 0.990 261 Y HN 0.142 nan 8.280 nan 0.000 0.537 262 A N -0.463 122.473 122.820 0.193 0.000 1.975 262 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 262 A C 1.244 178.872 177.584 0.074 0.000 1.170 262 A CA 0.582 52.687 52.037 0.113 0.000 0.656 262 A CB -0.778 18.267 19.000 0.074 0.000 0.821 262 A HN 0.158 nan 8.150 nan 0.000 0.449 263 T N 1.371 115.959 114.554 0.057 0.000 2.902 263 T HA 0.231 4.580 4.350 -0.000 0.000 0.301 263 T C 0.408 175.114 174.700 0.010 0.000 1.012 263 T CA -0.221 61.888 62.100 0.016 0.000 1.151 263 T CB 0.405 69.271 68.868 -0.004 0.000 0.946 263 T HN 0.468 nan 8.240 nan 0.000 0.542 264 R N 2.324 122.814 120.500 -0.018 0.000 2.679 264 R HA 0.089 4.429 4.340 -0.000 0.000 0.268 264 R C 0.095 176.375 176.300 -0.034 0.000 1.044 264 R CA -0.156 55.930 56.100 -0.023 0.000 1.105 264 R CB 0.295 30.570 30.300 -0.042 0.000 0.989 264 R HN 0.621 nan 8.270 nan 0.000 0.447 265 S N 1.451 117.131 115.700 -0.034 0.000 2.552 265 S HA 0.193 4.663 4.470 -0.000 0.000 0.289 265 S C 1.026 175.603 174.600 -0.039 0.000 1.304 265 S CA 0.642 58.815 58.200 -0.045 0.000 1.063 265 S CB 1.071 64.245 63.200 -0.044 0.000 0.848 265 S HN 0.902 nan 8.310 nan 0.000 0.499 266 G N 2.008 110.784 108.800 -0.039 0.000 2.179 266 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 266 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 266 G C 0.449 175.329 174.900 -0.033 0.000 0.977 266 G CA 0.049 45.131 45.100 -0.030 0.000 0.641 266 G HN 1.093 nan 8.290 nan 0.000 0.533 267 G N -1.199 107.574 108.800 -0.046 0.000 2.508 267 G HA2 0.618 4.578 3.960 -0.000 0.000 0.278 267 G HA3 0.618 4.578 3.960 -0.000 0.000 0.278 267 G C -0.250 174.624 174.900 -0.044 0.000 1.389 267 G CA 0.615 45.679 45.100 -0.060 0.000 1.050 267 G HN 0.765 nan 8.290 nan 0.000 0.522 268 T N -0.002 114.524 114.554 -0.047 0.000 2.881 268 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 268 T C -1.215 173.467 174.700 -0.029 0.000 1.000 268 T CA -0.311 61.770 62.100 -0.031 0.000 0.978 268 T CB 1.750 70.607 68.868 -0.020 0.000 0.997 268 T HN 0.433 nan 8.240 nan 0.000 0.443 269 L N 4.688 125.896 121.223 -0.025 0.000 2.276 269 L HA 0.682 5.022 4.340 -0.000 0.000 0.286 269 L C -0.960 175.899 176.870 -0.018 0.000 1.024 269 L CA -0.497 54.331 54.840 -0.021 0.000 0.826 269 L CB 0.809 42.853 42.059 -0.025 0.000 1.211 269 L HN 0.452 nan 8.230 nan 0.000 0.422 270 V N 6.608 126.514 119.914 -0.014 0.000 2.407 270 V HA 0.361 4.481 4.120 -0.000 0.000 0.278 270 V C 0.185 176.277 176.094 -0.003 0.000 1.037 270 V CA -0.512 61.781 62.300 -0.011 0.000 0.900 270 V CB 1.375 33.191 31.823 -0.012 0.000 0.983 270 V HN 0.583 nan 8.190 nan 0.000 0.459 271 L N 5.536 126.759 121.223 -0.000 0.000 2.264 271 L HA 0.383 4.722 4.340 -0.000 0.000 0.287 271 L C 0.635 177.518 176.870 0.021 0.000 1.039 271 L CA -0.189 54.654 54.840 0.005 0.000 0.829 271 L CB 1.224 43.281 42.059 -0.002 0.000 1.211 271 L HN 0.486 nan 8.230 nan 0.000 0.427 272 V N 1.701 121.630 119.914 0.025 0.000 2.690 272 V HA 0.126 4.246 4.120 -0.000 0.000 0.240 272 V C 1.488 177.602 176.094 0.033 0.000 1.078 272 V CA 0.591 62.915 62.300 0.040 0.000 1.102 272 V CB -0.006 31.845 31.823 0.046 0.000 0.800 272 V HN 0.829 nan 8.190 nan 0.000 0.479 273 G N 1.625 110.439 108.800 0.024 0.000 2.353 273 G HA2 0.315 4.275 3.960 -0.000 0.000 0.239 273 G HA3 0.315 4.275 3.960 -0.000 0.000 0.239 273 G C -0.412 174.492 174.900 0.008 0.000 1.295 273 G CA -0.069 45.042 45.100 0.018 0.000 0.884 273 G HN 0.150 nan 8.290 nan 0.000 0.537 274 L N 2.921 124.144 121.223 0.000 0.000 2.264 274 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 274 L C 1.041 177.894 176.870 -0.030 0.000 1.044 274 L CA 0.106 54.935 54.840 -0.017 0.000 0.807 274 L CB 0.702 42.745 42.059 -0.028 0.000 1.192 274 L HN 0.715 nan 8.230 nan 0.000 0.425 275 G N 2.624 111.404 108.800 -0.034 0.000 3.099 275 G HA2 0.457 4.417 3.960 -0.000 0.000 0.151 275 G HA3 0.457 4.417 3.960 -0.000 0.000 0.151 275 G C -0.165 174.706 174.900 -0.050 0.000 1.265 275 G CA -0.086 44.992 45.100 -0.036 0.000 0.981 275 G HN 0.566 nan 8.290 nan 0.000 0.601 276 S N -0.748 114.925 115.700 -0.044 0.000 2.652 276 S HA 0.308 4.778 4.470 -0.000 0.000 0.270 276 S C 0.870 175.438 174.600 -0.053 0.000 1.243 276 S CA -0.092 58.079 58.200 -0.050 0.000 0.999 276 S CB 2.048 65.224 63.200 -0.039 0.000 0.973 276 S HN 0.605 nan 8.310 nan 0.000 0.544 277 E N -0.017 120.148 120.200 -0.058 0.000 2.086 277 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 277 E C 0.199 176.768 176.600 -0.052 0.000 1.012 277 E CA 1.143 57.505 56.400 -0.062 0.000 0.812 277 E CB -0.079 29.583 29.700 -0.063 0.000 0.743 277 E HN 0.522 nan 8.360 nan 0.000 0.453 278 M N 0.231 119.806 119.600 -0.042 0.000 2.472 278 M HA 0.298 4.778 4.480 -0.000 0.000 0.331 278 M C -0.459 175.822 176.300 -0.032 0.000 1.170 278 M CA -0.062 55.216 55.300 -0.036 0.000 1.009 278 M CB 1.874 34.455 32.600 -0.031 0.000 1.672 278 M HN -0.230 nan 8.290 nan 0.000 0.453 279 T N 0.998 115.533 114.554 -0.031 0.000 2.971 279 T HA 0.428 4.778 4.350 -0.000 0.000 0.304 279 T C -0.473 174.210 174.700 -0.028 0.000 1.038 279 T CA -0.567 61.516 62.100 -0.030 0.000 1.007 279 T CB 1.694 70.543 68.868 -0.033 0.000 1.055 279 T HN 0.544 nan 8.240 nan 0.000 0.451 280 T N 3.216 117.756 114.554 -0.025 0.000 2.733 280 T HA 0.642 4.992 4.350 -0.000 0.000 0.294 280 T C 0.149 174.830 174.700 -0.031 0.000 0.956 280 T CA -0.557 61.530 62.100 -0.022 0.000 0.987 280 T CB 0.383 69.243 68.868 -0.013 0.000 0.920 280 T HN 0.662 nan 8.240 nan 0.000 0.470 281 V N 1.511 121.400 119.914 -0.040 0.000 3.159 281 V HA 0.765 4.885 4.120 -0.000 0.000 0.308 281 V C -2.709 173.344 176.094 -0.069 0.000 1.190 281 V CA -2.634 59.623 62.300 -0.070 0.000 1.037 281 V CB 2.073 33.847 31.823 -0.083 0.000 1.060 281 V HN 0.539 nan 8.190 nan 0.000 0.437 282 P HA 0.334 nan 4.420 nan 0.000 0.225 282 P C 0.984 178.263 177.300 -0.035 0.000 1.813 282 P CA -0.135 62.921 63.100 -0.072 0.000 1.013 282 P CB 0.649 32.249 31.700 -0.166 0.000 1.961 283 L N 0.961 122.171 121.223 -0.023 0.000 2.013 283 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 283 L C 2.295 179.172 176.870 0.010 0.000 1.073 283 L CA 1.247 56.078 54.840 -0.014 0.000 0.753 283 L CB -0.541 41.509 42.059 -0.015 0.000 0.890 283 L HN 0.211 nan 8.230 nan 0.000 0.432 284 L N -0.355 120.886 121.223 0.030 0.000 2.013 284 L HA -0.321 4.019 4.340 -0.000 0.000 0.212 284 L C 2.498 179.405 176.870 0.063 0.000 1.073 284 L CA 2.148 57.013 54.840 0.042 0.000 0.753 284 L CB -0.748 41.344 42.059 0.055 0.000 0.890 284 L HN 0.281 nan 8.230 nan 0.000 0.432 285 H N -0.695 118.378 119.070 0.005 0.000 2.319 285 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 285 H C 2.046 177.374 175.328 -0.001 0.000 1.092 285 H CA 2.007 58.071 56.048 0.027 0.000 1.302 285 H CB -0.168 29.633 29.762 0.064 0.000 1.373 285 H HN 0.473 nan 8.280 nan 0.000 0.497 286 A N 0.680 123.499 122.820 -0.001 0.000 1.855 286 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 286 A C 2.631 180.172 177.584 -0.070 0.000 1.191 286 A CA 1.699 53.700 52.037 -0.058 0.000 0.613 286 A CB -1.391 17.590 19.000 -0.031 0.000 0.829 286 A HN 0.597 nan 8.150 nan 0.000 0.442 287 A N -0.014 122.781 122.820 -0.042 0.000 1.883 287 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 287 A C 2.102 179.658 177.584 -0.046 0.000 1.186 287 A CA 1.628 53.643 52.037 -0.036 0.000 0.624 287 A CB -0.679 18.309 19.000 -0.020 0.000 0.822 287 A HN 0.499 nan 8.150 nan 0.000 0.444 288 I N -1.127 119.409 120.570 -0.056 0.000 2.454 288 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 288 I C 1.963 178.030 176.117 -0.083 0.000 1.156 288 I CA 1.104 62.368 61.300 -0.059 0.000 1.433 288 I CB -0.180 37.789 38.000 -0.051 0.000 1.082 288 I HN 0.292 nan 8.210 nan 0.000 0.432 289 R N 0.632 121.057 120.500 -0.124 0.000 2.468 289 R HA 0.154 4.494 4.340 -0.000 0.000 0.280 289 R C -0.283 175.970 176.300 -0.080 0.000 0.963 289 R CA -0.055 55.974 56.100 -0.119 0.000 1.083 289 R CB 0.233 30.419 30.300 -0.191 0.000 1.200 289 R HN 0.244 nan 8.270 nan 0.000 0.541 290 E N 0.611 120.773 120.200 -0.063 0.000 2.269 290 E HA -0.172 4.178 4.350 -0.000 0.000 0.223 290 E C -0.880 175.694 176.600 -0.044 0.000 1.244 290 E CA 0.330 56.704 56.400 -0.044 0.000 0.713 290 E CB -1.091 28.590 29.700 -0.032 0.000 1.178 290 E HN 0.048 nan 8.360 nan 0.000 0.370 291 V N 2.168 122.051 119.914 -0.052 0.000 2.353 291 V HA 0.065 4.185 4.120 -0.000 0.000 0.264 291 V C 0.528 176.601 176.094 -0.035 0.000 1.049 291 V CA -0.367 61.906 62.300 -0.044 0.000 0.896 291 V CB 1.136 32.931 31.823 -0.047 0.000 1.025 291 V HN 0.165 nan 8.190 nan 0.000 0.475 292 D N 4.757 125.140 120.400 -0.028 0.000 2.382 292 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 292 D C -0.026 176.261 176.300 -0.023 0.000 1.120 292 D CA 0.270 54.257 54.000 -0.022 0.000 0.890 292 D CB 1.578 42.369 40.800 -0.016 0.000 1.201 292 D HN 0.343 nan 8.370 nan 0.000 0.433 293 I N 2.229 122.787 120.570 -0.021 0.000 2.390 293 I HA 0.185 4.355 4.170 -0.000 0.000 0.283 293 I C 0.166 176.273 176.117 -0.017 0.000 1.016 293 I CA -0.529 60.757 61.300 -0.022 0.000 1.151 293 I CB 0.768 38.753 38.000 -0.026 0.000 1.293 293 I HN -0.083 nan 8.210 nan 0.000 0.458 294 K N 4.747 125.137 120.400 -0.016 0.000 2.323 294 K HA 0.572 4.892 4.320 -0.000 0.000 0.259 294 K C 0.117 176.712 176.600 -0.008 0.000 0.947 294 K CA -0.565 55.715 56.287 -0.013 0.000 0.819 294 K CB 2.586 35.075 32.500 -0.019 0.000 1.109 294 K HN 0.684 nan 8.250 nan 0.000 0.429 295 G N 1.034 109.836 108.800 0.003 0.000 2.528 295 G HA2 0.485 4.445 3.960 -0.000 0.000 0.289 295 G HA3 0.485 4.445 3.960 -0.000 0.000 0.289 295 G C -0.891 174.038 174.900 0.048 0.000 1.192 295 G CA -0.433 44.679 45.100 0.020 0.000 0.921 295 G HN 0.319 nan 8.290 nan 0.000 0.512 296 V N 0.356 120.322 119.914 0.087 0.000 2.638 296 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 296 V C -1.427 174.798 176.094 0.219 0.000 1.052 296 V CA -0.584 61.813 62.300 0.163 0.000 0.885 296 V CB 1.777 33.687 31.823 0.144 0.000 0.999 296 V HN 0.627 nan 8.190 nan 0.000 0.424 297 F N 6.684 126.659 119.950 0.040 0.000 2.443 297 F HA 0.647 5.174 4.527 -0.000 0.000 0.369 297 F C 0.831 176.486 175.800 -0.243 0.000 1.090 297 F CA -0.801 57.138 58.000 -0.102 0.000 1.129 297 F CB -0.188 38.741 39.000 -0.119 0.000 1.367 297 F HN 0.692 nan 8.300 nan 0.000 0.465 298 R N 1.702 121.829 120.500 -0.623 0.000 3.987 298 R HA -0.309 4.031 4.340 -0.000 0.000 0.298 298 R C -1.181 174.639 176.300 -0.799 0.000 0.268 298 R CA 2.295 57.804 56.100 -0.984 0.000 1.023 298 R CB -1.386 27.980 30.300 -1.557 0.000 0.974 298 R HN 0.689 nan 8.270 nan 0.000 0.570 299 Y N -1.964 118.111 120.300 -0.375 0.000 2.810 299 Y HA 0.562 5.112 4.550 -0.000 0.000 0.355 299 Y C -1.118 174.536 175.900 -0.409 0.000 1.211 299 Y CA -1.446 56.300 58.100 -0.590 0.000 1.112 299 Y CB 0.781 39.218 38.460 -0.039 0.000 1.383 299 Y HN 0.920 nan 8.280 nan 0.000 0.458 300 C N 0.096 119.321 119.300 -0.124 0.000 2.891 300 C HA 0.685 5.145 4.460 -0.000 0.000 0.342 300 C C -0.760 174.311 174.990 0.135 0.000 1.126 300 C CA -0.985 57.916 59.018 -0.196 0.000 1.322 300 C CB 1.144 28.462 27.740 -0.702 0.000 1.763 300 C HN 1.117 nan 8.230 nan 0.000 0.491 301 N N 1.564 120.490 118.700 0.378 0.000 2.727 301 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 301 N C 0.684 176.341 175.510 0.244 0.000 1.040 301 N CA 1.478 54.734 53.050 0.343 0.000 0.712 301 N CB -1.343 37.298 38.487 0.256 0.000 0.912 301 N HN 1.217 nan 8.380 nan 0.000 0.545 302 T N -6.070 108.651 114.554 0.279 0.000 2.958 302 T HA 0.091 4.441 4.350 -0.000 0.000 0.256 302 T C 1.429 176.092 174.700 -0.062 0.000 0.983 302 T CA -0.373 61.784 62.100 0.096 0.000 0.924 302 T CB 0.009 68.890 68.868 0.023 0.000 1.136 302 T HN 0.362 nan 8.240 nan 0.000 0.506 303 W N 2.235 123.368 121.300 -0.279 0.000 2.378 303 W HA 0.052 4.712 4.660 -0.001 0.000 0.313 303 W C -1.220 175.041 176.519 -0.431 0.000 1.197 303 W CA 1.171 58.210 57.345 -0.509 0.000 1.304 303 W CB -1.209 27.574 29.460 -1.129 0.000 1.148 303 W HN 0.305 nan 8.180 nan 0.000 0.494 304 P HA -0.160 nan 4.420 nan 0.000 0.215 304 P C 1.824 179.094 177.300 -0.049 0.000 1.153 304 P CA 1.586 64.656 63.100 -0.051 0.000 0.853 304 P CB -0.211 31.517 31.700 0.046 0.000 0.788 305 V N 0.041 119.925 119.914 -0.050 0.000 2.358 305 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 305 V C 2.419 178.453 176.094 -0.100 0.000 1.047 305 V CA 2.257 64.526 62.300 -0.051 0.000 1.035 305 V CB -1.620 30.186 31.823 -0.027 0.000 0.658 305 V HN 0.089 nan 8.190 nan 0.000 0.452 306 A N -0.140 122.572 122.820 -0.180 0.000 1.902 306 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 306 A C 2.164 179.639 177.584 -0.182 0.000 1.181 306 A CA 1.994 53.890 52.037 -0.235 0.000 0.623 306 A CB -0.564 18.174 19.000 -0.435 0.000 0.818 306 A HN 0.507 nan 8.150 nan 0.000 0.443 307 I N -0.261 120.210 120.570 -0.166 0.000 2.286 307 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 307 I C 2.621 178.699 176.117 -0.066 0.000 1.115 307 I CA 1.459 62.700 61.300 -0.099 0.000 1.392 307 I CB -0.262 37.711 38.000 -0.045 0.000 1.065 307 I HN 0.235 nan 8.210 nan 0.000 0.418 308 S N 0.456 116.123 115.700 -0.055 0.000 2.383 308 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 308 S C 2.002 176.576 174.600 -0.044 0.000 1.026 308 S CA 1.337 59.515 58.200 -0.036 0.000 0.981 308 S CB -0.175 63.011 63.200 -0.024 0.000 0.818 308 S HN 0.335 nan 8.310 nan 0.000 0.472 309 M N 0.716 120.280 119.600 -0.059 0.000 2.117 309 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 309 M C 1.925 178.189 176.300 -0.059 0.000 1.065 309 M CA 1.418 56.683 55.300 -0.058 0.000 1.114 309 M CB -0.539 32.018 32.600 -0.072 0.000 1.361 309 M HN 0.247 nan 8.290 nan 0.000 0.408 310 L N -0.512 120.667 121.223 -0.072 0.000 2.072 310 L HA -0.091 4.248 4.340 -0.000 0.000 0.205 310 L C 2.806 179.642 176.870 -0.056 0.000 1.079 310 L CA 0.989 55.788 54.840 -0.069 0.000 0.752 310 L CB -0.842 41.165 42.059 -0.087 0.000 0.906 310 L HN 0.278 nan 8.230 nan 0.000 0.436 311 A N -0.022 122.767 122.820 -0.052 0.000 1.969 311 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 311 A C 2.358 179.921 177.584 -0.035 0.000 1.169 311 A CA 1.799 53.811 52.037 -0.043 0.000 0.635 311 A CB -0.493 18.486 19.000 -0.035 0.000 0.810 311 A HN 0.505 nan 8.150 nan 0.000 0.445 312 S N -1.717 113.963 115.700 -0.033 0.000 2.575 312 S HA 0.148 4.617 4.470 -0.000 0.000 0.215 312 S C 0.433 175.016 174.600 -0.028 0.000 0.966 312 S CA 0.359 58.542 58.200 -0.027 0.000 0.911 312 S CB 0.032 63.218 63.200 -0.024 0.000 0.780 312 S HN 0.378 nan 8.310 nan 0.000 0.514 313 K N 0.710 121.090 120.400 -0.033 0.000 3.071 313 K HA -0.127 4.193 4.320 -0.000 0.000 0.265 313 K C 0.484 177.066 176.600 -0.029 0.000 1.060 313 K CA 0.860 57.128 56.287 -0.032 0.000 0.767 313 K CB -2.861 29.623 32.500 -0.027 0.000 1.241 313 K HN 0.526 nan 8.250 nan 0.000 0.486 314 S N -0.684 114.997 115.700 -0.032 0.000 2.496 314 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 314 S C 0.875 175.457 174.600 -0.031 0.000 0.996 314 S CA 0.491 58.673 58.200 -0.029 0.000 0.927 314 S CB 0.652 63.835 63.200 -0.030 0.000 0.774 314 S HN 0.327 nan 8.310 nan 0.000 0.524 315 V N 1.587 121.479 119.914 -0.036 0.000 3.049 315 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 315 V C -2.079 173.992 176.094 -0.038 0.000 1.148 315 V CA -1.051 61.227 62.300 -0.037 0.000 0.990 315 V CB 2.444 34.239 31.823 -0.045 0.000 1.039 315 V HN 0.165 nan 8.190 nan 0.000 0.430 316 N N 3.201 121.882 118.700 -0.033 0.000 2.531 316 N HA 0.379 5.119 4.740 -0.000 0.000 0.268 316 N C 0.062 175.554 175.510 -0.029 0.000 1.023 316 N CA 0.065 53.097 53.050 -0.031 0.000 0.896 316 N CB 1.839 40.311 38.487 -0.025 0.000 1.233 316 N HN 0.619 nan 8.380 nan 0.000 0.512 317 V N 1.141 121.034 119.914 -0.034 0.000 3.650 317 V HA 0.218 4.338 4.120 -0.000 0.000 0.271 317 V C 1.680 177.761 176.094 -0.021 0.000 1.281 317 V CA 0.457 62.739 62.300 -0.030 0.000 1.120 317 V CB -0.432 31.365 31.823 -0.043 0.000 0.856 317 V HN 0.425 nan 8.190 nan 0.000 0.443 318 K N 1.318 121.706 120.400 -0.020 0.000 2.089 318 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 318 K C -0.216 176.377 176.600 -0.011 0.000 1.048 318 K CA 2.215 58.494 56.287 -0.014 0.000 0.926 318 K CB -1.460 31.031 32.500 -0.016 0.000 0.714 318 K HN 0.469 nan 8.250 nan 0.000 0.448 319 P HA -0.128 nan 4.420 nan 0.000 0.223 319 P C 0.858 178.154 177.300 -0.006 0.000 1.144 319 P CA 0.992 64.085 63.100 -0.011 0.000 0.783 319 P CB 0.050 31.743 31.700 -0.012 0.000 0.771 320 L N -1.901 119.320 121.223 -0.003 0.000 2.217 320 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 320 L C 0.670 177.549 176.870 0.014 0.000 1.107 320 L CA 0.412 55.255 54.840 0.004 0.000 0.783 320 L CB -0.490 41.572 42.059 0.005 0.000 0.919 320 L HN -0.214 nan 8.230 nan 0.000 0.442 321 V N 0.936 120.858 119.914 0.014 0.000 2.415 321 V HA -0.014 4.105 4.120 -0.000 0.000 0.267 321 V C 1.345 177.448 176.094 0.015 0.000 1.042 321 V CA 0.701 63.017 62.300 0.025 0.000 1.000 321 V CB 0.790 32.625 31.823 0.021 0.000 1.015 321 V HN 0.409 nan 8.190 nan 0.000 0.478 322 T N 0.213 114.792 114.554 0.040 0.000 3.023 322 T HA 0.218 4.568 4.350 -0.000 0.000 0.253 322 T C 0.393 175.125 174.700 0.053 0.000 1.038 322 T CA 0.113 62.233 62.100 0.033 0.000 0.962 322 T CB 0.122 69.019 68.868 0.049 0.000 1.018 322 T HN 0.622 nan 8.240 nan 0.000 0.521 323 H N 1.117 120.180 119.070 -0.012 0.000 3.094 323 H HA 0.440 4.995 4.556 -0.000 0.000 0.335 323 H C -1.447 173.838 175.328 -0.071 0.000 1.254 323 H CA -0.729 55.271 56.048 -0.080 0.000 1.240 323 H CB 2.168 31.921 29.762 -0.015 0.000 1.936 323 H HN 0.462 nan 8.280 nan 0.000 0.536 324 R N 2.543 123.022 120.500 -0.034 0.000 2.621 324 R HA 0.670 5.010 4.340 -0.000 0.000 0.284 324 R C -1.760 174.451 176.300 -0.147 0.000 0.998 324 R CA -0.718 55.393 56.100 0.019 0.000 0.895 324 R CB 1.769 32.064 30.300 -0.009 0.000 1.195 324 R HN 0.079 nan 8.270 nan 0.000 0.450 325 F N 1.211 121.228 119.950 0.112 0.000 2.613 325 F HA 0.592 5.119 4.527 -0.000 0.000 0.314 325 F C -2.266 173.544 175.800 0.017 0.000 1.075 325 F CA -2.551 55.493 58.000 0.072 0.000 0.945 325 F CB 2.282 41.314 39.000 0.053 0.000 1.310 325 F HN 0.410 nan 8.300 nan 0.000 0.467 326 P HA 0.091 nan 4.420 nan 0.000 0.276 326 P C 0.759 178.095 177.300 0.061 0.000 1.244 326 P CA -0.313 62.829 63.100 0.071 0.000 0.801 326 P CB 1.367 33.090 31.700 0.038 0.000 1.006 327 L N 2.353 123.573 121.223 -0.005 0.000 2.051 327 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 327 L C 1.980 178.829 176.870 -0.036 0.000 1.076 327 L CA 2.183 57.005 54.840 -0.029 0.000 0.758 327 L CB -1.541 40.479 42.059 -0.065 0.000 0.890 327 L HN 0.300 nan 8.230 nan 0.000 0.433 328 E N -0.225 119.960 120.200 -0.025 0.000 2.267 328 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 328 E C 1.325 177.904 176.600 -0.036 0.000 0.998 328 E CA 1.134 57.516 56.400 -0.030 0.000 0.830 328 E CB -0.158 29.534 29.700 -0.015 0.000 0.751 328 E HN 0.493 nan 8.360 nan 0.000 0.491 329 K N -0.112 120.282 120.400 -0.011 0.000 2.570 329 K HA 0.312 4.631 4.320 -0.000 0.000 0.210 329 K C 1.229 177.726 176.600 -0.172 0.000 1.048 329 K CA 0.184 56.448 56.287 -0.038 0.000 1.167 329 K CB 0.743 33.307 32.500 0.106 0.000 0.892 329 K HN 0.050 nan 8.250 nan 0.000 0.480 330 A N 1.215 123.940 122.820 -0.159 0.000 1.917 330 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 330 A C 1.999 179.408 177.584 -0.291 0.000 1.182 330 A CA 1.397 53.316 52.037 -0.196 0.000 0.633 330 A CB -0.314 18.546 19.000 -0.233 0.000 0.819 330 A HN 0.370 nan 8.150 nan 0.000 0.448 331 L N -0.272 120.749 121.223 -0.338 0.000 2.017 331 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 331 L C 2.112 178.825 176.870 -0.261 0.000 1.073 331 L CA 2.660 57.281 54.840 -0.364 0.000 0.745 331 L CB -0.759 41.146 42.059 -0.257 0.000 0.894 331 L HN 0.388 nan 8.230 nan 0.000 0.432 332 E N -0.066 119.976 120.200 -0.264 0.000 2.110 332 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 332 E C 2.232 178.504 176.600 -0.547 0.000 0.988 332 E CA 1.447 57.673 56.400 -0.289 0.000 0.804 332 E CB -0.558 29.012 29.700 -0.217 0.000 0.745 332 E HN 0.626 nan 8.360 nan 0.000 0.458 333 A N -0.097 122.203 122.820 -0.867 0.000 1.902 333 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 333 A C 1.914 179.334 177.584 -0.273 0.000 1.181 333 A CA 1.206 52.654 52.037 -0.981 0.000 0.623 333 A CB -0.740 17.827 19.000 -0.722 0.000 0.818 333 A HN 0.232 nan 8.150 nan 0.000 0.443 334 F N 0.467 120.184 119.950 -0.388 0.000 2.186 334 F HA -0.070 4.456 4.527 -0.001 0.000 0.299 334 F C 2.475 178.272 175.800 -0.005 0.000 1.090 334 F CA 1.371 59.209 58.000 -0.269 0.000 1.307 334 F CB -0.208 38.349 39.000 -0.738 0.000 1.019 334 F HN 0.227 nan 8.300 nan 0.000 0.489 335 E N -0.495 119.777 120.200 0.119 0.000 2.106 335 E HA -0.120 4.229 4.350 -0.000 0.000 0.192 335 E C 2.229 178.912 176.600 0.138 0.000 0.984 335 E CA 1.543 58.059 56.400 0.192 0.000 0.806 335 E CB -0.781 28.986 29.700 0.112 0.000 0.750 335 E HN 0.311 nan 8.360 nan 0.000 0.458 336 T N 1.215 115.796 114.554 0.045 0.000 2.777 336 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 336 T C 1.601 176.358 174.700 0.095 0.000 1.040 336 T CA 0.910 63.038 62.100 0.048 0.000 1.141 336 T CB -0.428 68.444 68.868 0.006 0.000 0.868 336 T HN 0.172 nan 8.240 nan 0.000 0.444 337 F N 1.911 121.843 119.950 -0.030 0.000 2.095 337 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 337 F C 2.358 178.179 175.800 0.036 0.000 1.104 337 F CA 1.489 59.475 58.000 -0.022 0.000 1.232 337 F CB -0.088 38.840 39.000 -0.119 0.000 0.987 337 F HN -0.045 nan 8.300 nan 0.000 0.475 338 K N 0.202 120.848 120.400 0.410 0.000 2.281 338 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 338 K C 1.799 178.476 176.600 0.128 0.000 1.046 338 K CA 1.061 57.535 56.287 0.312 0.000 0.938 338 K CB 0.024 32.712 32.500 0.312 0.000 0.737 338 K HN 0.118 nan 8.250 nan 0.000 0.458 339 K N -0.732 119.714 120.400 0.078 0.000 2.288 339 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 339 K C 1.224 177.812 176.600 -0.020 0.000 1.048 339 K CA 1.014 57.321 56.287 0.033 0.000 0.956 339 K CB -0.243 32.279 32.500 0.036 0.000 0.746 339 K HN 0.411 nan 8.250 nan 0.000 0.461 340 G N 1.935 110.677 108.800 -0.098 0.000 2.233 340 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.270 340 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.270 340 G C 0.599 175.431 174.900 -0.113 0.000 1.011 340 G CA 0.637 45.635 45.100 -0.170 0.000 0.762 340 G HN 0.346 nan 8.290 nan 0.000 0.511 341 L N 0.126 121.306 121.223 -0.072 0.000 2.567 341 L HA 0.560 4.900 4.340 -0.000 0.000 0.225 341 L C 1.587 178.438 176.870 -0.032 0.000 1.119 341 L CA 1.626 56.446 54.840 -0.034 0.000 0.871 341 L CB -0.290 41.770 42.059 0.002 0.000 1.036 341 L HN 0.355 nan 8.230 nan 0.000 0.459 342 G N -1.970 106.793 108.800 -0.061 0.000 3.008 342 G HA2 0.450 4.410 3.960 -0.000 0.000 0.181 342 G HA3 0.450 4.410 3.960 -0.000 0.000 0.181 342 G C -0.292 174.563 174.900 -0.074 0.000 1.309 342 G CA 0.010 45.089 45.100 -0.035 0.000 1.009 342 G HN 0.022 nan 8.290 nan 0.000 0.584 343 L N -2.155 119.043 121.223 -0.041 0.000 3.609 343 L HA 0.551 4.890 4.340 -0.000 0.000 0.177 343 L C -0.225 176.643 176.870 -0.002 0.000 1.172 343 L CA 0.398 55.215 54.840 -0.038 0.000 0.849 343 L CB 0.096 42.151 42.059 -0.008 0.000 1.539 343 L HN 0.394 nan 8.230 nan 0.000 0.623 344 K N 0.714 121.139 120.400 0.042 0.000 2.274 344 K HA 0.590 4.909 4.320 -0.000 0.000 0.262 344 K C -1.295 175.374 176.600 0.116 0.000 0.961 344 K CA -0.178 56.158 56.287 0.083 0.000 0.833 344 K CB 0.779 33.317 32.500 0.063 0.000 1.102 344 K HN 0.185 nan 8.250 nan 0.000 0.436 345 I N 5.051 125.717 120.570 0.160 0.000 2.354 345 I HA 0.326 4.495 4.170 -0.000 0.000 0.292 345 I C -0.202 176.019 176.117 0.173 0.000 0.989 345 I CA -0.775 60.654 61.300 0.215 0.000 1.188 345 I CB 1.442 39.600 38.000 0.264 0.000 1.342 345 I HN 0.368 nan 8.210 nan 0.000 0.457 346 M N 7.030 126.742 119.600 0.187 0.000 2.300 346 M HA 0.474 4.954 4.480 -0.000 0.000 0.348 346 M C -0.657 175.749 176.300 0.176 0.000 1.151 346 M CA -0.525 54.859 55.300 0.140 0.000 1.046 346 M CB 1.662 34.326 32.600 0.107 0.000 1.647 346 M HN 0.392 nan 8.290 nan 0.000 0.451 347 L N 4.307 125.599 121.223 0.115 0.000 2.307 347 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 347 L C 0.077 176.966 176.870 0.031 0.000 1.023 347 L CA -0.827 54.074 54.840 0.101 0.000 0.810 347 L CB 1.113 43.211 42.059 0.065 0.000 1.231 347 L HN 0.440 nan 8.230 nan 0.000 0.423 348 K N 2.807 123.210 120.400 0.005 0.000 2.292 348 K HA 0.253 4.573 4.320 -0.000 0.000 0.270 348 K C 0.103 176.611 176.600 -0.153 0.000 1.062 348 K CA -0.323 55.901 56.287 -0.105 0.000 0.916 348 K CB 1.400 33.837 32.500 -0.105 0.000 1.166 348 K HN 0.661 nan 8.250 nan 0.000 0.458 349 C N 0.477 119.652 119.300 -0.208 0.000 2.594 349 C HA 0.055 4.515 4.460 -0.000 0.000 0.265 349 C C 0.816 175.647 174.990 -0.265 0.000 1.351 349 C CA -0.114 58.780 59.018 -0.207 0.000 1.744 349 C CB -0.369 27.255 27.740 -0.193 0.000 1.890 349 C HN 0.652 nan 8.230 nan 0.000 0.551 350 D N 0.913 121.093 120.400 -0.367 0.000 2.412 350 D HA 0.221 4.861 4.640 -0.000 0.000 0.224 350 D C -1.782 174.365 176.300 -0.255 0.000 1.093 350 D CA -1.934 51.861 54.000 -0.342 0.000 0.850 350 D CB 1.334 41.867 40.800 -0.445 0.000 1.046 350 D HN 0.035 nan 8.370 nan 0.000 0.507 351 P HA -0.131 nan 4.420 nan 0.000 0.219 351 P C 1.170 178.419 177.300 -0.084 0.000 1.146 351 P CA 0.935 63.973 63.100 -0.102 0.000 0.808 351 P CB 0.222 31.885 31.700 -0.062 0.000 0.779 352 S N -2.499 113.150 115.700 -0.084 0.000 2.561 352 S HA -0.000 4.470 4.470 -0.000 0.000 0.225 352 S C 0.473 175.047 174.600 -0.043 0.000 0.977 352 S CA 0.320 58.493 58.200 -0.045 0.000 0.926 352 S CB -0.520 62.668 63.200 -0.019 0.000 0.769 352 S HN 0.028 nan 8.310 nan 0.000 0.533 353 D N 0.002 120.341 120.400 -0.102 0.000 2.333 353 D HA 0.190 4.829 4.640 -0.000 0.000 0.225 353 D C -0.190 176.001 176.300 -0.181 0.000 1.345 353 D CA -0.197 53.767 54.000 -0.061 0.000 0.971 353 D CB 0.919 41.755 40.800 0.060 0.000 1.451 353 D HN -0.093 nan 8.370 nan 0.000 0.561 354 Q N 1.674 121.419 119.800 -0.093 0.000 2.280 354 Q HA 0.230 4.569 4.340 -0.000 0.000 0.201 354 Q C -0.173 175.827 176.000 0.000 0.000 0.890 354 Q CA 0.008 55.753 55.803 -0.097 0.000 0.947 354 Q CB 0.081 28.780 28.738 -0.064 0.000 1.081 354 Q HN 0.529 nan 8.270 nan 0.000 0.502 355 N N 1.454 120.201 118.700 0.078 0.000 2.424 355 N HA 0.155 4.895 4.740 -0.000 0.000 0.257 355 N C -2.454 173.178 175.510 0.203 0.000 1.250 355 N CA -1.327 51.793 53.050 0.117 0.000 0.946 355 N CB 0.427 38.984 38.487 0.118 0.000 1.175 355 N HN -0.096 nan 8.380 nan 0.000 0.477 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.186 63.100 0.143 0.000 0.800 356 P CB 0.000 31.742 31.700 0.070 0.000 0.726