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 1ezw_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEVSFGIELL PDDKPTKIAH LIKVAEDNGF EYAWICDHYN NYSYMGVLTL DATA SEQUENCE AAVITSKIKL GPGITNPYTR HPLITASNIA TLDWISGGRA IIGMGPGDKA DATA SEQUENCE TFDKMGLPFP CKIPIWNPEA EDEVGPATAI REVKEVIYQY LEGGPVEYEG DATA SEQUENCE KYVKTGTADV KARSIQGSDI PFYMGAQGPI MLKTAGEIAN GVLVNASNPK DATA SEQUENCE DFEVAVPKIE EGAKEAGRSL DEIDVAAYTC FSIDKDEDKA IEATKIVVAF DATA SEQUENCE IVMGSPDVVL ERHGIDTEKA EQIAEAIGKG DFGTAIGLVD EDMIEAFSIA DATA SEQUENCE GDPDTVVDKI EELLKAGVTQ VVVGSPIGPD KEKAIELVGQ EVIPHFK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 E N 0.606 120.833 120.200 0.044 0.000 2.392 3 E HA 0.351 4.699 4.350 -0.003 0.000 0.259 3 E C 0.196 176.816 176.600 0.033 0.000 1.108 3 E CA -0.306 56.122 56.400 0.047 0.000 0.916 3 E CB 1.020 30.759 29.700 0.065 0.000 0.989 3 E HN 0.471 nan 8.360 nan 0.000 0.432 4 V N 2.143 122.072 119.914 0.025 0.000 2.572 4 V HA 0.180 4.298 4.120 -0.003 0.000 0.291 4 V C 0.584 176.671 176.094 -0.012 0.000 1.039 4 V CA 0.160 62.437 62.300 -0.038 0.000 1.055 4 V CB 0.701 32.512 31.823 -0.020 0.000 0.969 4 V HN 0.777 nan 8.190 nan 0.000 0.482 5 S N 4.380 120.005 115.700 -0.126 0.000 2.638 5 S HA 0.818 5.287 4.470 -0.003 0.000 0.274 5 S C -1.289 173.116 174.600 -0.325 0.000 1.157 5 S CA -0.776 57.419 58.200 -0.008 0.000 0.826 5 S CB 1.801 65.141 63.200 0.234 0.000 1.139 5 S HN 0.242 nan 8.310 nan 0.000 0.474 6 F N 0.279 120.203 119.950 -0.044 0.000 2.520 6 F HA 0.792 5.318 4.527 -0.003 0.000 0.322 6 F C 0.865 176.732 175.800 0.112 0.000 1.103 6 F CA -0.063 57.836 58.000 -0.170 0.000 0.926 6 F CB 2.397 41.000 39.000 -0.661 0.000 1.154 6 F HN 1.051 nan 8.300 nan 0.000 0.453 7 G N 2.211 111.217 108.800 0.342 0.000 2.600 7 G HA2 0.746 4.704 3.960 -0.003 0.000 0.303 7 G HA3 0.746 4.704 3.960 -0.003 0.000 0.303 7 G C -1.934 173.278 174.900 0.519 0.000 1.253 7 G CA -0.818 44.585 45.100 0.504 0.000 0.974 7 G HN 0.698 nan 8.290 nan 0.000 0.483 8 I N -0.394 120.374 120.570 0.329 0.000 2.582 8 I HA 0.531 4.699 4.170 -0.003 0.000 0.292 8 I C -1.252 174.908 176.117 0.071 0.000 1.066 8 I CA -0.814 60.533 61.300 0.078 0.000 1.053 8 I CB 2.268 40.119 38.000 -0.249 0.000 1.241 8 I HN 0.448 nan 8.210 nan 0.000 0.421 9 E N 8.550 128.726 120.200 -0.041 0.000 2.191 9 E HA 0.445 4.793 4.350 -0.003 0.000 0.263 9 E C -2.179 174.369 176.600 -0.087 0.000 0.881 9 E CA -0.565 55.781 56.400 -0.091 0.000 0.757 9 E CB 1.793 31.242 29.700 -0.419 0.000 1.147 9 E HN 0.646 nan 8.360 nan 0.000 0.414 10 L N 4.496 125.697 121.223 -0.037 0.000 2.362 10 L HA 0.413 4.751 4.340 -0.003 0.000 0.275 10 L C -0.237 176.636 176.870 0.006 0.000 0.998 10 L CA -1.188 53.634 54.840 -0.030 0.000 0.820 10 L CB 1.903 43.944 42.059 -0.031 0.000 1.270 10 L HN 0.477 nan 8.230 nan 0.000 0.415 11 L N 6.404 127.626 121.223 -0.001 0.000 2.319 11 L HA 0.387 4.725 4.340 -0.003 0.000 0.280 11 L C -1.925 174.973 176.870 0.047 0.000 1.099 11 L CA -1.046 53.808 54.840 0.024 0.000 0.828 11 L CB 0.706 42.751 42.059 -0.023 0.000 1.150 11 L HN 0.318 nan 8.230 nan 0.000 0.442 12 P HA 0.128 nan 4.420 nan 0.000 0.212 12 P C -0.816 176.593 177.300 0.181 0.000 1.816 12 P CA -0.197 62.984 63.100 0.135 0.000 0.944 12 P CB 0.081 31.884 31.700 0.171 0.000 1.896 13 D N -2.193 118.267 120.400 0.100 0.000 2.346 13 D HA 0.002 4.640 4.640 -0.003 0.000 0.206 13 D C 0.430 176.827 176.300 0.162 0.000 1.001 13 D CA 0.316 54.361 54.000 0.075 0.000 0.871 13 D CB -0.234 40.550 40.800 -0.026 0.000 0.943 13 D HN 0.089 nan 8.370 nan 0.000 0.518 14 D N 0.843 121.323 120.400 0.133 0.000 2.433 14 D HA 0.136 4.774 4.640 -0.003 0.000 0.255 14 D C -0.097 176.265 176.300 0.102 0.000 1.226 14 D CA -0.433 53.627 54.000 0.100 0.000 1.015 14 D CB 0.985 41.808 40.800 0.038 0.000 1.091 14 D HN -0.161 nan 8.370 nan 0.000 0.527 15 K N 1.418 121.830 120.400 0.021 0.000 2.511 15 K HA 0.005 4.323 4.320 -0.003 0.000 0.280 15 K C -1.657 174.837 176.600 -0.177 0.000 1.008 15 K CA -0.677 55.549 56.287 -0.101 0.000 1.050 15 K CB 0.381 32.840 32.500 -0.068 0.000 0.889 15 K HN 0.221 nan 8.250 nan 0.000 0.484 16 P HA -0.240 nan 4.420 nan 0.000 0.216 16 P C 1.190 178.412 177.300 -0.130 0.000 1.150 16 P CA 1.502 64.442 63.100 -0.266 0.000 0.843 16 P CB 0.079 31.556 31.700 -0.372 0.000 0.787 17 T N -2.884 111.600 114.554 -0.116 0.000 2.915 17 T HA -0.131 4.217 4.350 -0.003 0.000 0.269 17 T C 1.791 176.483 174.700 -0.014 0.000 1.071 17 T CA 1.263 63.328 62.100 -0.059 0.000 1.132 17 T CB -0.501 68.328 68.868 -0.064 0.000 0.878 17 T HN 0.004 nan 8.240 nan 0.000 0.479 18 K N 1.320 121.708 120.400 -0.021 0.000 2.062 18 K HA 0.105 4.423 4.320 -0.003 0.000 0.205 18 K C 2.085 178.711 176.600 0.042 0.000 1.051 18 K CA 0.838 57.144 56.287 0.031 0.000 0.941 18 K CB -0.683 31.822 32.500 0.008 0.000 0.719 18 K HN 0.288 nan 8.250 nan 0.000 0.440 19 I N 1.365 121.933 120.570 -0.003 0.000 2.179 19 I HA -0.188 3.980 4.170 -0.003 0.000 0.242 19 I C 2.314 178.416 176.117 -0.025 0.000 1.088 19 I CA 1.605 62.895 61.300 -0.015 0.000 1.357 19 I CB -1.620 36.373 38.000 -0.012 0.000 1.051 19 I HN 0.265 nan 8.210 nan 0.000 0.409 20 A N 0.216 123.026 122.820 -0.017 0.000 1.883 20 A HA -0.301 4.018 4.320 -0.003 0.000 0.217 20 A C 2.313 179.890 177.584 -0.013 0.000 1.186 20 A CA 2.224 54.249 52.037 -0.020 0.000 0.624 20 A CB -1.166 17.825 19.000 -0.015 0.000 0.822 20 A HN 0.580 nan 8.150 nan 0.000 0.444 21 H N 0.004 119.037 119.070 -0.061 0.000 2.352 21 H HA -0.055 4.499 4.556 -0.003 0.000 0.299 21 H C 1.664 176.948 175.328 -0.073 0.000 1.097 21 H CA 2.060 58.072 56.048 -0.060 0.000 1.311 21 H CB -0.345 29.386 29.762 -0.053 0.000 1.377 21 H HN 0.368 nan 8.280 nan 0.000 0.504 22 L N -0.333 120.750 121.223 -0.233 0.000 2.141 22 L HA -0.113 4.226 4.340 -0.003 0.000 0.209 22 L C 2.476 179.173 176.870 -0.290 0.000 1.094 22 L CA 1.026 55.684 54.840 -0.302 0.000 0.763 22 L CB -0.290 41.673 42.059 -0.160 0.000 0.908 22 L HN 0.358 nan 8.230 nan 0.000 0.437 23 I N -0.125 120.321 120.570 -0.207 0.000 2.315 23 I HA -0.265 3.903 4.170 -0.003 0.000 0.248 23 I C 2.635 178.638 176.117 -0.191 0.000 1.117 23 I CA 0.927 62.111 61.300 -0.193 0.000 1.404 23 I CB -0.174 37.750 38.000 -0.128 0.000 1.071 23 I HN 0.176 nan 8.210 nan 0.000 0.419 24 K N 1.320 121.612 120.400 -0.180 0.000 2.057 24 K HA -0.124 4.195 4.320 -0.003 0.000 0.207 24 K C 1.850 178.339 176.600 -0.185 0.000 1.049 24 K CA 1.575 57.772 56.287 -0.151 0.000 0.931 24 K CB -0.559 31.876 32.500 -0.108 0.000 0.714 24 K HN 0.101 nan 8.250 nan 0.000 0.440 25 V N 1.074 120.812 119.914 -0.294 0.000 2.332 25 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 25 V C 2.400 178.372 176.094 -0.204 0.000 1.055 25 V CA 2.002 64.149 62.300 -0.256 0.000 1.038 25 V CB -1.047 30.574 31.823 -0.336 0.000 0.651 25 V HN 0.502 nan 8.190 nan 0.000 0.450 26 A N -0.273 122.364 122.820 -0.305 0.000 1.883 26 A HA -0.301 4.018 4.320 -0.003 0.000 0.217 26 A C 2.304 179.860 177.584 -0.047 0.000 1.186 26 A CA 2.114 53.908 52.037 -0.406 0.000 0.624 26 A CB -0.578 17.979 19.000 -0.737 0.000 0.822 26 A HN 0.644 nan 8.150 nan 0.000 0.444 27 E N -0.251 119.910 120.200 -0.065 0.000 2.058 27 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 27 E C 1.190 177.799 176.600 0.014 0.000 0.997 27 E CA 1.515 57.911 56.400 -0.005 0.000 0.801 27 E CB -0.195 29.475 29.700 -0.050 0.000 0.746 27 E HN 0.517 nan 8.360 nan 0.000 0.450 28 D N 0.245 120.635 120.400 -0.017 0.000 2.263 28 D HA -0.103 4.536 4.640 -0.003 0.000 0.208 28 D C 1.011 177.324 176.300 0.022 0.000 0.971 28 D CA 0.668 54.663 54.000 -0.008 0.000 0.867 28 D CB -0.211 40.572 40.800 -0.028 0.000 0.929 28 D HN 0.214 nan 8.370 nan 0.000 0.492 29 N N -0.504 118.236 118.700 0.068 0.000 2.268 29 N HA 0.110 4.849 4.740 -0.003 0.000 0.204 29 N C 0.997 176.585 175.510 0.130 0.000 1.124 29 N CA 0.531 53.649 53.050 0.113 0.000 0.838 29 N CB 1.442 40.029 38.487 0.167 0.000 0.994 29 N HN 0.181 nan 8.380 nan 0.000 0.489 30 G N 0.738 109.608 108.800 0.117 0.000 2.175 30 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.244 30 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.244 30 G C -0.071 174.875 174.900 0.076 0.000 0.982 30 G CA -0.468 44.663 45.100 0.052 0.000 0.641 30 G HN 0.203 nan 8.290 nan 0.000 0.527 31 F N 1.266 121.214 119.950 -0.004 0.000 2.471 31 F HA 0.458 4.983 4.527 -0.003 0.000 0.353 31 F C 1.611 177.415 175.800 0.007 0.000 1.113 31 F CA 0.362 58.395 58.000 0.055 0.000 1.262 31 F CB 0.812 39.828 39.000 0.026 0.000 1.146 31 F HN 0.149 nan 8.300 nan 0.000 0.578 32 E N 1.099 121.412 120.200 0.188 0.000 2.364 32 E HA 0.035 4.383 4.350 -0.003 0.000 0.196 32 E C -0.902 175.479 176.600 -0.365 0.000 0.990 32 E CA 0.462 56.813 56.400 -0.082 0.000 0.886 32 E CB 0.379 30.025 29.700 -0.089 0.000 0.866 32 E HN 0.460 nan 8.360 nan 0.000 0.493 33 Y N -0.269 120.027 120.300 -0.007 0.000 2.462 33 Y HA 0.612 5.161 4.550 -0.002 0.000 0.346 33 Y C -0.522 175.229 175.900 -0.247 0.000 0.976 33 Y CA -1.241 56.720 58.100 -0.232 0.000 1.044 33 Y CB 2.095 40.389 38.460 -0.275 0.000 1.230 33 Y HN -0.196 nan 8.280 nan 0.000 0.455 34 A N 2.565 125.198 122.820 -0.312 0.000 2.353 34 A HA 0.727 5.045 4.320 -0.003 0.000 0.299 34 A C -2.066 175.319 177.584 -0.332 0.000 1.089 34 A CA -0.659 51.249 52.037 -0.214 0.000 0.736 34 A CB 0.488 19.397 19.000 -0.151 0.000 1.195 34 A HN 0.799 nan 8.150 nan 0.000 0.447 35 W N 2.631 123.921 121.300 -0.016 0.000 2.529 35 W HA 0.651 5.310 4.660 -0.001 0.000 0.321 35 W C -0.407 176.085 176.519 -0.046 0.000 1.047 35 W CA -0.593 56.738 57.345 -0.023 0.000 1.216 35 W CB 1.571 31.029 29.460 -0.004 0.000 1.357 35 W HN 0.322 nan 8.180 nan 0.000 0.489 36 I N 3.489 124.188 120.570 0.216 0.000 2.418 36 I HA 0.158 4.326 4.170 -0.003 0.000 0.287 36 I C 0.298 176.498 176.117 0.139 0.000 1.008 36 I CA -1.067 60.319 61.300 0.142 0.000 1.104 36 I CB 1.042 39.121 38.000 0.132 0.000 1.264 36 I HN 0.424 nan 8.210 nan 0.000 0.438 37 C N 4.938 124.317 119.300 0.131 0.000 2.703 37 C HA 0.046 4.504 4.460 -0.003 0.000 0.411 37 C C 0.603 175.649 174.990 0.094 0.000 1.290 37 C CA 0.300 59.394 59.018 0.126 0.000 2.054 37 C CB -0.058 27.822 27.740 0.234 0.000 2.732 37 C HN 0.810 nan 8.230 nan 0.000 0.650 38 D N 2.056 122.398 120.400 -0.096 0.000 2.462 38 D HA 0.417 5.056 4.640 -0.003 0.000 0.249 38 D C -0.913 175.193 176.300 -0.324 0.000 1.117 38 D CA -0.142 53.839 54.000 -0.032 0.000 0.900 38 D CB -0.057 40.776 40.800 0.056 0.000 1.039 38 D HN 0.702 nan 8.370 nan 0.000 0.516 39 H N 1.358 120.503 119.070 0.125 0.000 2.717 39 H HA 0.162 4.716 4.556 -0.003 0.000 0.366 39 H C 0.191 175.491 175.328 -0.046 0.000 1.132 39 H CA -0.937 55.148 56.048 0.062 0.000 1.180 39 H CB 1.156 30.892 29.762 -0.043 0.000 1.678 39 H HN 0.341 nan 8.280 nan 0.000 0.537 40 Y N 1.616 122.029 120.300 0.189 0.000 2.333 40 Y HA -0.207 4.341 4.550 -0.003 0.000 0.290 40 Y C 1.507 177.445 175.900 0.063 0.000 1.144 40 Y CA 1.315 59.479 58.100 0.107 0.000 1.228 40 Y CB -0.255 38.254 38.460 0.082 0.000 0.985 40 Y HN 0.586 nan 8.280 nan 0.000 0.542 41 N N 0.075 117.939 118.700 -1.392 0.000 2.494 41 N HA -0.088 4.651 4.740 -0.003 0.000 0.182 41 N C -0.361 174.902 175.510 -0.412 0.000 1.076 41 N CA 0.508 53.013 53.050 -0.907 0.000 0.908 41 N CB -0.454 37.556 38.487 -0.796 0.000 0.967 41 N HN 0.404 nan 8.380 nan 0.000 0.449 42 N N -0.016 118.512 118.700 -0.287 0.000 2.671 42 N HA 0.233 4.971 4.740 -0.003 0.000 0.303 42 N C -0.533 174.869 175.510 -0.180 0.000 1.277 42 N CA -0.583 52.342 53.050 -0.208 0.000 0.933 42 N CB 0.216 38.674 38.487 -0.049 0.000 1.190 42 N HN -0.024 nan 8.380 nan 0.000 0.600 43 Y N 0.373 120.672 120.300 -0.001 0.000 2.457 43 Y HA -0.010 4.538 4.550 -0.003 0.000 0.341 43 Y C 1.557 177.475 175.900 0.030 0.000 1.240 43 Y CA 0.215 58.321 58.100 0.011 0.000 1.437 43 Y CB 0.411 38.877 38.460 0.009 0.000 1.328 43 Y HN 0.295 nan 8.280 nan 0.000 0.588 44 S N 2.383 118.194 115.700 0.186 0.000 2.537 44 S HA -0.070 4.398 4.470 -0.003 0.000 0.286 44 S C 0.941 175.591 174.600 0.083 0.000 1.299 44 S CA -0.560 57.686 58.200 0.076 0.000 1.067 44 S CB -0.025 63.173 63.200 -0.003 0.000 0.864 44 S HN 0.635 nan 8.310 nan 0.000 0.494 45 Y N 4.887 125.238 120.300 0.084 0.000 2.224 45 Y HA -0.073 4.476 4.550 -0.002 0.000 0.289 45 Y C 1.878 177.813 175.900 0.058 0.000 1.146 45 Y CA 1.357 59.501 58.100 0.073 0.000 1.182 45 Y CB -0.551 37.952 38.460 0.072 0.000 0.983 45 Y HN 0.566 nan 8.280 nan 0.000 0.524 46 M N 1.132 120.480 119.600 -0.420 0.000 2.132 46 M HA -0.029 4.450 4.480 -0.003 0.000 0.263 46 M C 2.368 178.634 176.300 -0.057 0.000 1.065 46 M CA 1.509 56.671 55.300 -0.231 0.000 1.122 46 M CB -1.776 30.612 32.600 -0.353 0.000 1.365 46 M HN 0.573 nan 8.290 nan 0.000 0.411 47 G N -0.797 107.974 108.800 -0.048 0.000 2.404 47 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.215 47 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.215 47 G C 1.617 176.521 174.900 0.007 0.000 1.174 47 G CA 0.843 45.937 45.100 -0.009 0.000 0.780 47 G HN 0.343 nan 8.290 nan 0.000 0.537 48 V N 0.937 120.871 119.914 0.034 0.000 2.295 48 V HA -0.092 4.026 4.120 -0.003 0.000 0.246 48 V C 2.889 179.005 176.094 0.038 0.000 1.049 48 V CA 1.385 63.703 62.300 0.029 0.000 1.024 48 V CB -0.412 31.453 31.823 0.069 0.000 0.648 48 V HN 0.313 nan 8.190 nan 0.000 0.447 49 L N -0.477 120.794 121.223 0.079 0.000 2.217 49 L HA -0.121 4.217 4.340 -0.003 0.000 0.211 49 L C 2.564 179.460 176.870 0.044 0.000 1.107 49 L CA 1.503 56.385 54.840 0.070 0.000 0.783 49 L CB -0.785 41.352 42.059 0.130 0.000 0.919 49 L HN 0.350 nan 8.230 nan 0.000 0.442 50 T N 0.123 114.701 114.554 0.042 0.000 2.777 50 T HA -0.164 4.184 4.350 -0.003 0.000 0.266 50 T C 1.816 176.526 174.700 0.016 0.000 1.040 50 T CA 1.120 63.240 62.100 0.033 0.000 1.141 50 T CB -0.157 68.728 68.868 0.030 0.000 0.868 50 T HN 0.115 nan 8.240 nan 0.000 0.444 51 L N 1.519 122.744 121.223 0.004 0.000 2.046 51 L HA 0.121 4.459 4.340 -0.003 0.000 0.208 51 L C 2.582 179.445 176.870 -0.011 0.000 1.077 51 L CA 1.807 56.641 54.840 -0.010 0.000 0.747 51 L CB -0.994 41.048 42.059 -0.027 0.000 0.896 51 L HN 0.212 nan 8.230 nan 0.000 0.432 52 A N -0.528 122.285 122.820 -0.012 0.000 1.933 52 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 52 A C 2.447 180.015 177.584 -0.026 0.000 1.175 52 A CA 1.632 53.655 52.037 -0.023 0.000 0.628 52 A CB -1.103 17.881 19.000 -0.028 0.000 0.814 52 A HN 0.569 nan 8.150 nan 0.000 0.444 53 A N -0.621 122.190 122.820 -0.015 0.000 1.933 53 A HA -0.016 4.302 4.320 -0.003 0.000 0.218 53 A C 2.189 179.762 177.584 -0.019 0.000 1.175 53 A CA 1.777 53.803 52.037 -0.018 0.000 0.628 53 A CB -0.801 18.201 19.000 0.003 0.000 0.814 53 A HN 0.382 nan 8.150 nan 0.000 0.444 54 V N 0.527 120.436 119.914 -0.008 0.000 2.515 54 V HA -0.194 3.925 4.120 -0.003 0.000 0.250 54 V C 2.178 178.263 176.094 -0.016 0.000 1.058 54 V CA 1.889 64.185 62.300 -0.007 0.000 1.064 54 V CB -0.598 31.226 31.823 0.001 0.000 0.675 54 V HN 0.774 nan 8.190 nan 0.000 0.461 55 I N -1.436 119.123 120.570 -0.019 0.000 3.883 55 I HA 0.221 4.390 4.170 -0.003 0.000 0.326 55 I C 0.803 176.902 176.117 -0.029 0.000 1.283 55 I CA 0.143 61.432 61.300 -0.019 0.000 1.161 55 I CB -0.263 37.732 38.000 -0.009 0.000 1.012 55 I HN 0.346 nan 8.210 nan 0.000 0.421 56 T N -3.022 111.508 114.554 -0.039 0.000 2.940 56 T HA 0.556 4.904 4.350 -0.003 0.000 0.288 56 T C 0.384 175.052 174.700 -0.053 0.000 1.045 56 T CA -0.519 61.550 62.100 -0.051 0.000 1.018 56 T CB 2.179 71.008 68.868 -0.065 0.000 1.151 56 T HN 0.017 nan 8.240 nan 0.000 0.529 57 S N -0.799 114.866 115.700 -0.058 0.000 2.684 57 S HA 0.275 4.743 4.470 -0.003 0.000 0.268 57 S C 1.109 175.667 174.600 -0.071 0.000 1.075 57 S CA -0.479 57.684 58.200 -0.062 0.000 1.184 57 S CB 0.233 63.401 63.200 -0.053 0.000 1.129 57 S HN 0.759 nan 8.310 nan 0.000 0.630 58 K N 0.406 120.761 120.400 -0.075 0.000 2.493 58 K HA 0.390 4.708 4.320 -0.003 0.000 0.201 58 K C 0.323 176.855 176.600 -0.114 0.000 1.355 58 K CA -0.091 56.146 56.287 -0.084 0.000 0.953 58 K CB 0.722 33.182 32.500 -0.065 0.000 1.316 58 K HN 0.175 nan 8.250 nan 0.000 0.522 59 I N 2.959 123.461 120.570 -0.114 0.000 2.692 59 I HA -0.045 4.123 4.170 -0.003 0.000 0.284 59 I C -0.358 175.634 176.117 -0.208 0.000 1.159 59 I CA 0.017 61.224 61.300 -0.155 0.000 1.423 59 I CB 0.567 38.498 38.000 -0.115 0.000 1.380 59 I HN 0.059 nan 8.210 nan 0.000 0.580 60 K N 6.940 127.145 120.400 -0.325 0.000 2.202 60 K HA 0.478 4.797 4.320 -0.003 0.000 0.264 60 K C -1.336 175.065 176.600 -0.331 0.000 1.010 60 K CA -0.410 55.673 56.287 -0.341 0.000 0.940 60 K CB 0.825 33.030 32.500 -0.492 0.000 0.983 60 K HN 0.331 nan 8.250 nan 0.000 0.475 61 L N -1.587 119.469 121.223 -0.278 0.000 2.506 61 L HA 0.818 5.157 4.340 -0.003 0.000 0.257 61 L C -0.337 176.402 176.870 -0.218 0.000 0.964 61 L CA -0.809 53.868 54.840 -0.271 0.000 0.836 61 L CB 1.459 43.425 42.059 -0.155 0.000 1.384 61 L HN 0.741 nan 8.230 nan 0.000 0.410 62 G N -0.130 108.540 108.800 -0.216 0.000 2.451 62 G HA2 0.653 4.611 3.960 -0.003 0.000 0.292 62 G HA3 0.653 4.611 3.960 -0.003 0.000 0.292 62 G C -3.436 171.471 174.900 0.011 0.000 1.427 62 G CA -0.826 44.220 45.100 -0.090 0.000 0.792 62 G HN 0.557 nan 8.290 nan 0.000 0.498 63 P HA 0.377 nan 4.420 nan 0.000 0.271 63 P C 0.068 177.456 177.300 0.147 0.000 1.220 63 P CA 0.148 63.120 63.100 -0.214 0.000 0.768 63 P CB 1.505 32.672 31.700 -0.888 0.000 0.848 64 G N 4.349 113.273 108.800 0.206 0.000 3.329 64 G HA2 0.583 4.542 3.960 -0.003 0.000 0.313 64 G HA3 0.583 4.542 3.960 -0.003 0.000 0.313 64 G C -0.408 174.580 174.900 0.146 0.000 1.611 64 G CA -0.527 44.715 45.100 0.237 0.000 0.991 64 G HN 0.552 nan 8.290 nan 0.000 0.508 65 I N -1.386 119.201 120.570 0.029 0.000 2.934 65 I HA 0.812 4.981 4.170 -0.003 0.000 0.306 65 I C -0.157 175.904 176.117 -0.094 0.000 1.110 65 I CA -0.968 60.294 61.300 -0.062 0.000 1.019 65 I CB 2.297 40.228 38.000 -0.114 0.000 1.227 65 I HN 0.140 nan 8.210 nan 0.000 0.434 66 T N 1.697 116.187 114.554 -0.106 0.000 2.893 66 T HA 0.525 4.873 4.350 -0.003 0.000 0.281 66 T C -0.603 174.116 174.700 0.032 0.000 1.027 66 T CA -0.601 61.469 62.100 -0.049 0.000 0.953 66 T CB 0.830 69.639 68.868 -0.098 0.000 1.434 66 T HN 1.008 nan 8.240 nan 0.000 0.597 67 N N -0.422 118.346 118.700 0.113 0.000 2.825 67 N HA 0.333 5.071 4.740 -0.003 0.000 0.253 67 N C -2.813 172.737 175.510 0.067 0.000 1.426 67 N CA -1.458 51.665 53.050 0.121 0.000 0.851 67 N CB 1.398 40.074 38.487 0.316 0.000 1.470 67 N HN 0.202 nan 8.380 nan 0.000 0.517 68 P HA 0.138 nan 4.420 nan 0.000 0.241 68 P C 0.264 177.591 177.300 0.045 0.000 1.191 68 P CA 0.846 63.817 63.100 -0.214 0.000 0.771 68 P CB -0.101 31.194 31.700 -0.676 0.000 0.929 69 Y N -1.037 119.575 120.300 0.521 0.000 2.396 69 Y HA 0.002 4.550 4.550 -0.003 0.000 0.292 69 Y C 2.448 178.601 175.900 0.421 0.000 1.128 69 Y CA 1.133 59.535 58.100 0.503 0.000 1.194 69 Y CB -1.255 37.435 38.460 0.384 0.000 1.124 69 Y HN -0.072 nan 8.280 nan 0.000 0.543 70 T N -0.991 113.843 114.554 0.466 0.000 3.118 70 T HA 0.187 4.535 4.350 -0.003 0.000 0.260 70 T C 0.517 175.444 174.700 0.378 0.000 1.139 70 T CA 0.186 62.478 62.100 0.320 0.000 1.085 70 T CB -0.158 68.846 68.868 0.226 0.000 0.934 70 T HN 0.079 nan 8.240 nan 0.000 0.518 71 R N 0.131 120.885 120.500 0.424 0.000 2.698 71 R HA 0.340 4.678 4.340 -0.003 0.000 0.275 71 R C -1.026 175.293 176.300 0.030 0.000 1.001 71 R CA -0.895 55.352 56.100 0.246 0.000 0.896 71 R CB 1.024 31.405 30.300 0.136 0.000 1.218 71 R HN 0.281 nan 8.270 nan 0.000 0.462 72 H N 4.564 123.231 119.070 -0.671 0.000 2.897 72 H HA 0.032 4.586 4.556 -0.002 0.000 0.347 72 H C -1.471 173.485 175.328 -0.619 0.000 1.068 72 H CA -0.998 54.195 56.048 -1.424 0.000 1.426 72 H CB 1.332 30.338 29.762 -1.259 0.000 1.410 72 H HN 0.357 nan 8.280 nan 0.000 0.597 73 P HA -0.146 nan 4.420 nan 0.000 0.219 73 P C 1.696 178.951 177.300 -0.075 0.000 1.146 73 P CA 0.927 63.917 63.100 -0.183 0.000 0.808 73 P CB 0.342 31.954 31.700 -0.147 0.000 0.779 74 L N -1.175 120.116 121.223 0.113 0.000 2.156 74 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 74 L C 2.600 179.347 176.870 -0.205 0.000 1.095 74 L CA 0.763 55.575 54.840 -0.048 0.000 0.770 74 L CB -0.574 41.471 42.059 -0.024 0.000 0.914 74 L HN -0.108 nan 8.230 nan 0.000 0.439 75 I N -0.358 120.125 120.570 -0.144 0.000 2.286 75 I HA -0.205 3.963 4.170 -0.003 0.000 0.245 75 I C 2.504 178.544 176.117 -0.128 0.000 1.104 75 I CA 1.488 62.702 61.300 -0.143 0.000 1.397 75 I CB -1.285 36.651 38.000 -0.107 0.000 1.072 75 I HN 0.219 nan 8.210 nan 0.000 0.417 76 T N 1.490 115.994 114.554 -0.083 0.000 2.720 76 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 76 T C 2.072 176.699 174.700 -0.122 0.000 1.037 76 T CA 1.592 63.683 62.100 -0.015 0.000 1.144 76 T CB -0.282 68.607 68.868 0.035 0.000 0.864 76 T HN 0.440 nan 8.240 nan 0.000 0.444 77 A N 1.092 123.737 122.820 -0.292 0.000 1.883 77 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 77 A C 2.575 179.743 177.584 -0.692 0.000 1.186 77 A CA 2.319 54.033 52.037 -0.537 0.000 0.624 77 A CB -1.265 17.233 19.000 -0.836 0.000 0.822 77 A HN 0.466 nan 8.150 nan 0.000 0.444 78 S N 0.034 115.265 115.700 -0.781 0.000 2.359 78 S HA -0.242 4.226 4.470 -0.003 0.000 0.224 78 S C 1.996 176.524 174.600 -0.119 0.000 1.035 78 S CA 1.838 59.811 58.200 -0.378 0.000 1.018 78 S CB -0.659 62.432 63.200 -0.182 0.000 0.876 78 S HN 0.645 nan 8.310 nan 0.000 0.448 79 N N 1.662 120.311 118.700 -0.085 0.000 2.036 79 N HA -0.071 4.667 4.740 -0.003 0.000 0.195 79 N C 1.766 177.317 175.510 0.068 0.000 1.037 79 N CA 1.628 54.688 53.050 0.017 0.000 0.855 79 N CB -0.631 37.909 38.487 0.089 0.000 1.033 79 N HN 0.388 nan 8.380 nan 0.000 0.423 80 I N 1.136 121.734 120.570 0.046 0.000 2.226 80 I HA -0.150 4.019 4.170 -0.003 0.000 0.245 80 I C 2.249 178.409 176.117 0.071 0.000 1.100 80 I CA 0.765 62.103 61.300 0.063 0.000 1.374 80 I CB -1.518 36.496 38.000 0.024 0.000 1.057 80 I HN 0.028 nan 8.210 nan 0.000 0.413 81 A N 0.376 123.235 122.820 0.066 0.000 1.933 81 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 81 A C 2.426 180.113 177.584 0.170 0.000 1.175 81 A CA 2.258 54.383 52.037 0.147 0.000 0.628 81 A CB -0.942 18.217 19.000 0.266 0.000 0.814 81 A HN 0.424 nan 8.150 nan 0.000 0.444 82 T N -0.008 114.622 114.554 0.127 0.000 2.770 82 T HA -0.096 4.252 4.350 -0.003 0.000 0.263 82 T C 1.846 176.651 174.700 0.176 0.000 1.039 82 T CA 1.389 63.567 62.100 0.131 0.000 1.142 82 T CB -0.380 68.524 68.868 0.060 0.000 0.868 82 T HN 0.306 nan 8.240 nan 0.000 0.435 83 L N 1.789 123.092 121.223 0.134 0.000 2.042 83 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 83 L C 2.004 178.946 176.870 0.120 0.000 1.076 83 L CA 1.929 56.842 54.840 0.122 0.000 0.749 83 L CB -0.849 41.279 42.059 0.115 0.000 0.893 83 L HN 0.144 nan 8.230 nan 0.000 0.432 84 D N -1.761 118.714 120.400 0.126 0.000 2.117 84 D HA -0.289 4.349 4.640 -0.003 0.000 0.197 84 D C 1.906 178.276 176.300 0.118 0.000 0.987 84 D CA 1.560 55.620 54.000 0.100 0.000 0.829 84 D CB -0.348 40.515 40.800 0.105 0.000 0.961 84 D HN 0.512 nan 8.370 nan 0.000 0.460 85 W N 0.705 122.017 121.300 0.019 0.000 2.354 85 W HA -0.064 4.594 4.660 -0.003 0.000 0.315 85 W C 2.095 178.618 176.519 0.006 0.000 1.206 85 W CA 1.308 58.661 57.345 0.014 0.000 1.290 85 W CB -0.294 29.178 29.460 0.019 0.000 1.152 85 W HN -0.044 nan 8.180 nan 0.000 0.489 86 I N 0.781 121.600 120.570 0.415 0.000 2.264 86 I HA -0.322 3.847 4.170 -0.003 0.000 0.248 86 I C 2.409 178.529 176.117 0.004 0.000 1.111 86 I CA 1.812 63.264 61.300 0.254 0.000 1.382 86 I CB -0.785 37.365 38.000 0.250 0.000 1.060 86 I HN 0.076 nan 8.210 nan 0.000 0.418 87 S N 0.304 115.998 115.700 -0.009 0.000 2.603 87 S HA 0.177 4.646 4.470 -0.003 0.000 0.220 87 S C 1.551 176.082 174.600 -0.116 0.000 0.967 87 S CA 0.305 58.471 58.200 -0.056 0.000 0.920 87 S CB 0.124 63.303 63.200 -0.036 0.000 0.773 87 S HN 0.610 nan 8.310 nan 0.000 0.529 88 G N 0.646 109.329 108.800 -0.196 0.000 2.198 88 G HA2 0.149 4.107 3.960 -0.003 0.000 0.257 88 G HA3 0.149 4.107 3.960 -0.003 0.000 0.257 88 G C 0.841 175.651 174.900 -0.150 0.000 1.042 88 G CA 0.034 44.997 45.100 -0.228 0.000 0.791 88 G HN 1.898 nan 8.290 nan 0.000 0.502 89 G N -1.393 107.341 108.800 -0.109 0.000 2.255 89 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.239 89 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.239 89 G C 0.505 175.377 174.900 -0.047 0.000 1.083 89 G CA 0.762 45.828 45.100 -0.057 0.000 0.826 89 G HN 1.049 nan 8.290 nan 0.000 0.493 90 R N -0.513 119.955 120.500 -0.053 0.000 2.508 90 R HA 0.518 4.856 4.340 -0.003 0.000 0.300 90 R C 1.378 177.635 176.300 -0.071 0.000 0.970 90 R CA 0.359 56.414 56.100 -0.076 0.000 1.102 90 R CB 0.742 30.982 30.300 -0.101 0.000 1.246 90 R HN 0.607 nan 8.270 nan 0.000 0.539 91 A N 2.032 124.838 122.820 -0.023 0.000 2.386 91 A HA 0.457 4.775 4.320 -0.003 0.000 0.248 91 A C 0.351 177.937 177.584 0.002 0.000 1.082 91 A CA -0.174 51.857 52.037 -0.010 0.000 0.789 91 A CB 0.173 19.197 19.000 0.040 0.000 1.025 91 A HN 0.411 nan 8.150 nan 0.000 0.490 92 I N -1.512 119.042 120.570 -0.027 0.000 2.969 92 I HA 0.728 4.896 4.170 -0.003 0.000 0.307 92 I C -1.171 175.009 176.117 0.105 0.000 1.149 92 I CA -1.037 60.282 61.300 0.032 0.000 1.008 92 I CB 2.150 40.037 38.000 -0.187 0.000 1.232 92 I HN 0.451 nan 8.210 nan 0.000 0.435 93 I N 2.646 123.374 120.570 0.263 0.000 2.433 93 I HA 0.586 4.754 4.170 -0.003 0.000 0.292 93 I C 0.219 176.490 176.117 0.257 0.000 1.001 93 I CA -0.529 60.913 61.300 0.236 0.000 1.119 93 I CB 2.048 40.230 38.000 0.303 0.000 1.289 93 I HN 0.818 nan 8.210 nan 0.000 0.438 94 G N 6.144 115.057 108.800 0.189 0.000 2.502 94 G HA2 0.643 4.602 3.960 -0.003 0.000 0.311 94 G HA3 0.643 4.602 3.960 -0.003 0.000 0.311 94 G C -1.109 173.704 174.900 -0.145 0.000 1.270 94 G CA -0.389 44.699 45.100 -0.019 0.000 0.948 94 G HN 0.414 nan 8.290 nan 0.000 0.487 95 M N 3.325 122.759 119.600 -0.277 0.000 2.326 95 M HA 0.767 5.245 4.480 -0.003 0.000 0.306 95 M C 0.017 176.227 176.300 -0.149 0.000 1.054 95 M CA -0.533 54.661 55.300 -0.175 0.000 0.922 95 M CB 1.900 34.410 32.600 -0.151 0.000 1.632 95 M HN 0.602 nan 8.290 nan 0.000 0.436 96 G N 3.279 112.036 108.800 -0.071 0.000 3.022 96 G HA2 0.724 4.683 3.960 -0.003 0.000 0.284 96 G HA3 0.724 4.683 3.960 -0.003 0.000 0.284 96 G C -2.810 172.107 174.900 0.028 0.000 1.375 96 G CA -0.948 44.127 45.100 -0.041 0.000 0.902 96 G HN 0.531 nan 8.290 nan 0.000 0.538 97 P HA 0.255 nan 4.420 nan 0.000 0.257 97 P C 0.831 178.297 177.300 0.277 0.000 1.325 97 P CA 1.064 64.281 63.100 0.194 0.000 0.850 97 P CB 0.528 32.303 31.700 0.125 0.000 1.324 98 G N 1.048 109.899 108.800 0.086 0.000 2.631 98 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.504 98 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.504 98 G C -1.720 172.910 174.900 -0.450 0.000 1.306 98 G CA -0.287 44.584 45.100 -0.382 0.000 0.897 98 G HN 0.460 nan 8.290 nan 0.000 0.520 99 D N -0.926 118.896 120.400 -0.964 0.000 2.859 99 D HA 0.376 5.014 4.640 -0.003 0.000 0.223 99 D C 0.829 176.337 176.300 -1.321 0.000 1.218 99 D CA -0.504 52.902 54.000 -0.990 0.000 0.850 99 D CB 2.010 42.631 40.800 -0.297 0.000 1.656 99 D HN 0.649 nan 8.370 nan 0.000 0.484 100 K N 1.299 120.764 120.400 -1.558 0.000 2.009 100 K HA -0.203 4.115 4.320 -0.003 0.000 0.210 100 K C 1.913 178.372 176.600 -0.236 0.000 1.049 100 K CA 1.864 57.656 56.287 -0.825 0.000 0.929 100 K CB -0.331 31.966 32.500 -0.338 0.000 0.714 100 K HN 0.493 nan 8.250 nan 0.000 0.440 101 A N 0.461 123.187 122.820 -0.156 0.000 1.908 101 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 101 A C 2.194 179.825 177.584 0.078 0.000 1.181 101 A CA 2.322 54.351 52.037 -0.013 0.000 0.627 101 A CB -1.010 17.984 19.000 -0.010 0.000 0.818 101 A HN 0.502 nan 8.150 nan 0.000 0.445 102 T N -0.803 113.823 114.554 0.119 0.000 2.812 102 T HA -0.024 4.324 4.350 -0.003 0.000 0.264 102 T C 1.558 176.513 174.700 0.424 0.000 1.042 102 T CA 1.260 63.562 62.100 0.336 0.000 1.140 102 T CB -0.369 68.802 68.868 0.504 0.000 0.870 102 T HN 0.326 nan 8.240 nan 0.000 0.445 103 F N 2.266 122.246 119.950 0.050 0.000 2.171 103 F HA -0.046 4.480 4.527 -0.001 0.000 0.300 103 F C 2.191 178.020 175.800 0.047 0.000 1.090 103 F CA 0.375 58.415 58.000 0.068 0.000 1.293 103 F CB -0.844 38.222 39.000 0.110 0.000 1.013 103 F HN 0.116 nan 8.300 nan 0.000 0.486 104 D N 0.134 120.666 120.400 0.220 0.000 2.123 104 D HA -0.162 4.477 4.640 -0.003 0.000 0.196 104 D C 2.184 178.530 176.300 0.077 0.000 0.992 104 D CA 1.228 55.305 54.000 0.127 0.000 0.833 104 D CB -0.297 40.562 40.800 0.099 0.000 0.954 104 D HN 0.257 nan 8.370 nan 0.000 0.455 105 K N -0.089 120.371 120.400 0.099 0.000 2.057 105 K HA -0.015 4.303 4.320 -0.003 0.000 0.207 105 K C 2.218 178.768 176.600 -0.085 0.000 1.049 105 K CA 0.888 57.211 56.287 0.060 0.000 0.931 105 K CB -0.079 32.538 32.500 0.194 0.000 0.714 105 K HN 0.160 nan 8.250 nan 0.000 0.440 106 M N -0.942 118.580 119.600 -0.131 0.000 2.319 106 M HA -0.008 4.471 4.480 -0.003 0.000 0.265 106 M C 1.147 177.338 176.300 -0.182 0.000 1.068 106 M CA 1.341 56.470 55.300 -0.284 0.000 1.118 106 M CB 0.261 32.682 32.600 -0.298 0.000 1.395 106 M HN 0.502 nan 8.290 nan 0.000 0.435 107 G N 0.952 109.694 108.800 -0.097 0.000 2.163 107 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.213 107 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.213 107 G C -0.078 174.781 174.900 -0.068 0.000 0.991 107 G CA -0.525 44.534 45.100 -0.068 0.000 0.653 107 G HN 0.329 nan 8.290 nan 0.000 0.518 108 L N 2.214 123.382 121.223 -0.091 0.000 2.343 108 L HA 0.505 4.844 4.340 -0.003 0.000 0.275 108 L C -1.346 175.573 176.870 0.082 0.000 1.056 108 L CA -2.244 52.537 54.840 -0.098 0.000 0.804 108 L CB 1.392 43.225 42.059 -0.378 0.000 1.203 108 L HN -0.023 nan 8.230 nan 0.000 0.440 109 P HA 0.133 nan 4.420 nan 0.000 0.274 109 P C -1.280 176.175 177.300 0.258 0.000 1.237 109 P CA -0.075 63.094 63.100 0.116 0.000 0.793 109 P CB 1.032 32.741 31.700 0.016 0.000 0.977 110 F N 1.741 121.729 119.950 0.062 0.000 2.588 110 F HA 0.419 4.943 4.527 -0.005 0.000 0.318 110 F C -2.440 173.347 175.800 -0.021 0.000 1.155 110 F CA -2.162 55.850 58.000 0.020 0.000 0.967 110 F CB 0.999 40.011 39.000 0.020 0.000 1.236 110 F HN 0.193 nan 8.300 nan 0.000 0.455 111 P HA 0.107 nan 4.420 nan 0.000 0.267 111 P C -1.140 175.867 177.300 -0.488 0.000 1.200 111 P CA -0.242 62.204 63.100 -1.090 0.000 0.772 111 P CB 0.464 31.736 31.700 -0.712 0.000 0.855 112 C N 3.459 122.476 119.300 -0.471 0.000 2.281 112 C HA 0.238 4.696 4.460 -0.003 0.000 0.336 112 C C 1.012 175.764 174.990 -0.398 0.000 1.217 112 C CA -0.309 58.461 59.018 -0.413 0.000 1.730 112 C CB -1.400 25.938 27.740 -0.670 0.000 2.338 112 C HN 0.552 nan 8.230 nan 0.000 0.521 113 K N 4.916 125.201 120.400 -0.192 0.000 2.414 113 K HA 0.257 4.575 4.320 -0.003 0.000 0.204 113 K C -0.040 176.575 176.600 0.024 0.000 1.026 113 K CA -0.060 56.187 56.287 -0.067 0.000 1.108 113 K CB 0.325 32.789 32.500 -0.059 0.000 0.855 113 K HN 0.684 nan 8.250 nan 0.000 0.517 114 I N 4.469 125.043 120.570 0.007 0.000 2.618 114 I HA 0.012 4.180 4.170 -0.003 0.000 0.284 114 I C -1.785 174.444 176.117 0.187 0.000 1.146 114 I CA -1.688 59.639 61.300 0.045 0.000 1.425 114 I CB 0.456 38.436 38.000 -0.033 0.000 1.383 114 I HN -0.148 nan 8.210 nan 0.000 0.562 115 P HA 0.090 nan 4.420 nan 0.000 0.220 115 P C 1.002 178.198 177.300 -0.172 0.000 1.806 115 P CA 0.163 63.323 63.100 0.100 0.000 0.976 115 P CB 0.159 31.903 31.700 0.073 0.000 1.952 116 I N -0.305 120.084 120.570 -0.301 0.000 2.315 116 I HA -0.154 4.015 4.170 -0.003 0.000 0.251 116 I C 0.626 176.256 176.117 -0.812 0.000 1.125 116 I CA 1.653 62.576 61.300 -0.627 0.000 1.392 116 I CB 0.068 37.605 38.000 -0.772 0.000 1.065 116 I HN 0.145 nan 8.210 nan 0.000 0.424 117 W N 0.248 121.295 121.300 -0.421 0.000 3.102 117 W HA 0.243 4.901 4.660 -0.003 0.000 0.401 117 W C 0.360 176.765 176.519 -0.190 0.000 1.070 117 W CA -0.657 56.495 57.345 -0.321 0.000 1.921 117 W CB -0.006 29.121 29.460 -0.556 0.000 1.118 117 W HN -0.003 nan 8.180 nan 0.000 0.647 118 N N 0.926 119.610 118.700 -0.027 0.000 2.746 118 N HA 0.222 4.960 4.740 -0.003 0.000 0.250 118 N C -2.109 173.408 175.510 0.011 0.000 1.146 118 N CA -2.132 50.932 53.050 0.023 0.000 0.828 118 N CB 1.426 39.922 38.487 0.014 0.000 1.158 118 N HN -0.214 nan 8.380 nan 0.000 0.519 119 P HA -0.154 nan 4.420 nan 0.000 0.217 119 P C 0.592 177.900 177.300 0.014 0.000 1.148 119 P CA 1.326 64.440 63.100 0.024 0.000 0.828 119 P CB 0.303 32.034 31.700 0.052 0.000 0.783 120 E N -1.212 119.000 120.200 0.019 0.000 2.478 120 E HA 0.213 4.562 4.350 -0.003 0.000 0.194 120 E C 0.618 177.224 176.600 0.009 0.000 1.045 120 E CA -0.146 56.262 56.400 0.013 0.000 0.868 120 E CB -0.111 29.598 29.700 0.015 0.000 0.885 120 E HN 0.062 nan 8.360 nan 0.000 0.505 121 A N 1.886 124.712 122.820 0.009 0.000 2.279 121 A HA 0.273 4.591 4.320 -0.003 0.000 0.303 121 A C 0.608 178.195 177.584 0.005 0.000 1.108 121 A CA -0.350 51.694 52.037 0.011 0.000 0.830 121 A CB 0.654 19.667 19.000 0.022 0.000 1.106 121 A HN 0.342 nan 8.150 nan 0.000 0.493 122 E N -0.129 120.076 120.200 0.009 0.000 2.535 122 E HA 0.088 4.436 4.350 -0.003 0.000 0.216 122 E C -0.985 175.622 176.600 0.011 0.000 0.845 122 E CA -0.471 55.932 56.400 0.004 0.000 1.306 122 E CB 0.001 29.701 29.700 -0.000 0.000 1.291 122 E HN 0.517 nan 8.360 nan 0.000 0.635 123 D N 3.173 123.584 120.400 0.019 0.000 2.455 123 D HA 0.057 4.695 4.640 -0.003 0.000 0.241 123 D C -0.056 176.266 176.300 0.037 0.000 1.138 123 D CA 0.366 54.380 54.000 0.023 0.000 0.877 123 D CB 0.757 41.572 40.800 0.026 0.000 1.187 123 D HN 0.133 nan 8.370 nan 0.000 0.451 124 E N 0.238 120.454 120.200 0.027 0.000 2.418 124 E HA 0.202 4.550 4.350 -0.003 0.000 0.261 124 E C -0.477 176.155 176.600 0.054 0.000 1.070 124 E CA -0.060 56.359 56.400 0.033 0.000 0.931 124 E CB 0.928 30.632 29.700 0.007 0.000 0.954 124 E HN 0.099 nan 8.360 nan 0.000 0.439 125 V N 1.504 121.464 119.914 0.077 0.000 2.709 125 V HA 0.369 4.487 4.120 -0.003 0.000 0.308 125 V C 0.435 176.558 176.094 0.049 0.000 1.062 125 V CA -0.929 61.427 62.300 0.093 0.000 0.901 125 V CB 1.998 33.937 31.823 0.193 0.000 1.003 125 V HN 0.810 nan 8.190 nan 0.000 0.425 126 G N 3.908 112.724 108.800 0.027 0.000 2.441 126 G HA2 0.355 4.313 3.960 -0.003 0.000 0.243 126 G HA3 0.355 4.313 3.960 -0.003 0.000 0.243 126 G C -1.728 173.169 174.900 -0.005 0.000 1.281 126 G CA -0.786 44.313 45.100 -0.003 0.000 0.854 126 G HN 0.615 nan 8.290 nan 0.000 0.560 127 P HA -0.154 nan 4.420 nan 0.000 0.216 127 P C 2.104 179.398 177.300 -0.011 0.000 1.150 127 P CA 1.979 65.089 63.100 0.017 0.000 0.843 127 P CB 0.282 31.975 31.700 -0.010 0.000 0.787 128 A N -1.287 121.527 122.820 -0.011 0.000 1.930 128 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 128 A C 2.217 179.804 177.584 0.005 0.000 1.175 128 A CA 2.162 54.199 52.037 -0.001 0.000 0.627 128 A CB -1.754 17.246 19.000 -0.000 0.000 0.815 128 A HN 0.139 nan 8.150 nan 0.000 0.443 129 T N 0.107 114.666 114.554 0.008 0.000 2.777 129 T HA 0.037 4.386 4.350 -0.003 0.000 0.266 129 T C 2.264 176.974 174.700 0.016 0.000 1.040 129 T CA 1.398 63.517 62.100 0.032 0.000 1.141 129 T CB -0.410 68.492 68.868 0.055 0.000 0.868 129 T HN 0.582 nan 8.240 nan 0.000 0.444 130 A N 1.232 124.003 122.820 -0.081 0.000 1.908 130 A HA -0.067 4.251 4.320 -0.003 0.000 0.218 130 A C 2.262 179.742 177.584 -0.174 0.000 1.181 130 A CA 1.344 53.194 52.037 -0.312 0.000 0.627 130 A CB -0.822 17.676 19.000 -0.838 0.000 0.818 130 A HN 0.536 nan 8.150 nan 0.000 0.445 131 I N -1.112 119.401 120.570 -0.094 0.000 2.252 131 I HA -0.260 3.909 4.170 -0.003 0.000 0.245 131 I C 2.768 178.914 176.117 0.049 0.000 1.102 131 I CA 1.314 62.622 61.300 0.014 0.000 1.385 131 I CB -0.341 37.697 38.000 0.064 0.000 1.064 131 I HN 0.300 nan 8.210 nan 0.000 0.414 132 R N 0.662 121.176 120.500 0.023 0.000 2.091 132 R HA -0.182 4.156 4.340 -0.003 0.000 0.238 132 R C 2.162 178.429 176.300 -0.055 0.000 1.136 132 R CA 1.498 57.591 56.100 -0.011 0.000 0.959 132 R CB -0.272 30.038 30.300 0.017 0.000 0.856 132 R HN 0.474 nan 8.270 nan 0.000 0.437 133 E N 0.035 120.239 120.200 0.006 0.000 2.072 133 E HA -0.132 4.217 4.350 -0.003 0.000 0.191 133 E C 2.070 178.599 176.600 -0.119 0.000 0.985 133 E CA 1.245 57.623 56.400 -0.038 0.000 0.801 133 E CB 0.029 29.881 29.700 0.252 0.000 0.750 133 E HN 0.099 nan 8.360 nan 0.000 0.452 134 V N 1.983 121.901 119.914 0.005 0.000 2.407 134 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 134 V C 2.411 178.476 176.094 -0.049 0.000 1.055 134 V CA 1.750 64.058 62.300 0.012 0.000 1.049 134 V CB -0.475 31.392 31.823 0.072 0.000 0.662 134 V HN 0.219 nan 8.190 nan 0.000 0.455 135 K N 0.197 120.530 120.400 -0.113 0.000 2.032 135 K HA -0.293 4.026 4.320 -0.003 0.000 0.209 135 K C 2.211 178.722 176.600 -0.149 0.000 1.048 135 K CA 2.136 58.251 56.287 -0.287 0.000 0.927 135 K CB -0.114 31.965 32.500 -0.703 0.000 0.712 135 K HN 0.470 nan 8.250 nan 0.000 0.441 136 E N 0.518 120.570 120.200 -0.246 0.000 2.070 136 E HA -0.173 4.176 4.350 -0.003 0.000 0.197 136 E C 1.809 178.284 176.600 -0.209 0.000 1.004 136 E CA 1.779 58.006 56.400 -0.288 0.000 0.805 136 E CB -0.271 29.036 29.700 -0.655 0.000 0.744 136 E HN 0.147 nan 8.360 nan 0.000 0.451 137 V N 0.668 120.432 119.914 -0.251 0.000 2.295 137 V HA -0.247 3.872 4.120 -0.003 0.000 0.246 137 V C 2.441 178.530 176.094 -0.008 0.000 1.049 137 V CA 1.922 64.163 62.300 -0.099 0.000 1.024 137 V CB -0.461 31.323 31.823 -0.065 0.000 0.648 137 V HN 0.334 nan 8.190 nan 0.000 0.447 138 I N -1.246 119.299 120.570 -0.041 0.000 2.163 138 I HA -0.290 3.878 4.170 -0.003 0.000 0.243 138 I C 2.378 178.399 176.117 -0.160 0.000 1.085 138 I CA 1.993 63.229 61.300 -0.107 0.000 1.347 138 I CB -0.413 37.499 38.000 -0.147 0.000 1.044 138 I HN 0.284 nan 8.210 nan 0.000 0.408 139 Y N 0.768 121.053 120.300 -0.026 0.000 2.314 139 Y HA -0.162 4.386 4.550 -0.003 0.000 0.293 139 Y C 2.697 178.617 175.900 0.033 0.000 1.129 139 Y CA 0.968 59.069 58.100 0.001 0.000 1.201 139 Y CB -0.366 38.056 38.460 -0.063 0.000 0.999 139 Y HN 0.181 nan 8.280 nan 0.000 0.541 140 Q N -1.195 118.679 119.800 0.123 0.000 2.124 140 Q HA -0.264 4.074 4.340 -0.003 0.000 0.202 140 Q C 1.865 177.920 176.000 0.091 0.000 0.977 140 Q CA 1.900 57.761 55.803 0.096 0.000 0.850 140 Q CB -0.432 28.358 28.738 0.086 0.000 0.901 140 Q HN 0.636 nan 8.270 nan 0.000 0.429 141 Y N 1.052 121.337 120.300 -0.026 0.000 2.145 141 Y HA -0.198 4.350 4.550 -0.003 0.000 0.286 141 Y C 1.864 177.739 175.900 -0.042 0.000 1.145 141 Y CA 1.283 59.362 58.100 -0.035 0.000 1.148 141 Y CB -0.020 38.409 38.460 -0.052 0.000 0.981 141 Y HN 0.010 nan 8.280 nan 0.000 0.507 142 L N 0.087 121.406 121.223 0.159 0.000 2.275 142 L HA -0.158 4.180 4.340 -0.003 0.000 0.215 142 L C 1.902 178.796 176.870 0.039 0.000 1.119 142 L CA 0.977 55.862 54.840 0.074 0.000 0.790 142 L CB -0.404 41.621 42.059 -0.055 0.000 0.919 142 L HN 0.256 nan 8.230 nan 0.000 0.443 143 E N 0.050 120.276 120.200 0.043 0.000 2.482 143 E HA -0.007 4.341 4.350 -0.003 0.000 0.196 143 E C 1.569 178.163 176.600 -0.010 0.000 1.047 143 E CA 0.816 57.238 56.400 0.037 0.000 0.869 143 E CB 0.409 30.143 29.700 0.057 0.000 0.836 143 E HN 0.539 nan 8.360 nan 0.000 0.520 144 G N 0.404 109.163 108.800 -0.068 0.000 2.179 144 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.220 144 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.220 144 G C 0.733 175.551 174.900 -0.137 0.000 0.990 144 G CA 0.123 45.152 45.100 -0.119 0.000 0.646 144 G HN 0.702 nan 8.290 nan 0.000 0.517 145 G N 0.297 109.037 108.800 -0.099 0.000 2.645 145 G HA2 0.130 4.088 3.960 -0.003 0.000 0.246 145 G HA3 0.130 4.088 3.960 -0.003 0.000 0.246 145 G C -1.050 173.828 174.900 -0.037 0.000 1.322 145 G CA 0.435 45.495 45.100 -0.068 0.000 0.898 145 G HN 1.272 nan 8.290 nan 0.000 0.573 146 P HA 0.425 nan 4.420 nan 0.000 0.271 146 P C 0.032 177.344 177.300 0.020 0.000 1.218 146 P CA -0.241 62.850 63.100 -0.016 0.000 0.780 146 P CB 1.019 32.716 31.700 -0.005 0.000 0.901 147 V N 3.379 123.316 119.914 0.040 0.000 2.488 147 V HA 0.143 4.261 4.120 -0.003 0.000 0.277 147 V C 0.701 176.858 176.094 0.106 0.000 1.046 147 V CA 0.293 62.648 62.300 0.091 0.000 0.986 147 V CB 0.048 31.950 31.823 0.131 0.000 0.989 147 V HN 0.562 nan 8.190 nan 0.000 0.475 148 E N 4.327 124.607 120.200 0.133 0.000 2.316 148 E HA 0.440 4.788 4.350 -0.003 0.000 0.254 148 E C -1.822 174.901 176.600 0.204 0.000 0.902 148 E CA -0.542 55.935 56.400 0.128 0.000 0.801 148 E CB 2.175 31.922 29.700 0.078 0.000 1.270 148 E HN 0.663 nan 8.360 nan 0.000 0.414 149 Y N 1.615 121.948 120.300 0.055 0.000 2.401 149 Y HA 0.234 4.782 4.550 -0.003 0.000 0.330 149 Y C -1.466 174.469 175.900 0.059 0.000 1.071 149 Y CA -0.703 57.432 58.100 0.057 0.000 1.049 149 Y CB 1.740 40.240 38.460 0.067 0.000 1.239 149 Y HN 0.443 nan 8.280 nan 0.000 0.437 150 E N 4.590 124.418 120.200 -0.621 0.000 2.207 150 E HA 0.604 4.953 4.350 -0.003 0.000 0.250 150 E C -0.733 175.538 176.600 -0.549 0.000 0.890 150 E CA -0.478 55.694 56.400 -0.380 0.000 0.749 150 E CB 0.689 30.270 29.700 -0.198 0.000 1.193 150 E HN 0.891 nan 8.360 nan 0.000 0.423 151 G N 2.685 111.310 108.800 -0.292 0.000 3.107 151 G HA2 0.194 4.152 3.960 -0.003 0.000 0.232 151 G HA3 0.194 4.152 3.960 -0.003 0.000 0.232 151 G C 0.182 175.120 174.900 0.063 0.000 1.339 151 G CA -0.485 44.575 45.100 -0.066 0.000 1.033 151 G HN 0.441 nan 8.290 nan 0.000 0.567 152 K N -1.448 119.038 120.400 0.142 0.000 2.243 152 K HA 0.074 4.392 4.320 -0.003 0.000 0.201 152 K C 1.653 178.372 176.600 0.198 0.000 1.051 152 K CA 0.696 57.066 56.287 0.139 0.000 0.970 152 K CB 0.080 32.664 32.500 0.139 0.000 0.755 152 K HN 0.411 nan 8.250 nan 0.000 0.465 153 Y N 0.367 120.749 120.300 0.137 0.000 2.479 153 Y HA 0.208 4.757 4.550 -0.002 0.000 0.283 153 Y C 0.055 176.072 175.900 0.194 0.000 1.109 153 Y CA -0.077 58.114 58.100 0.153 0.000 1.239 153 Y CB 0.933 39.493 38.460 0.166 0.000 1.108 153 Y HN -0.235 nan 8.280 nan 0.000 0.548 154 V N 1.748 121.726 119.914 0.107 0.000 2.808 154 V HA 0.459 4.577 4.120 -0.003 0.000 0.308 154 V C -1.628 174.570 176.094 0.174 0.000 1.099 154 V CA -0.844 61.506 62.300 0.084 0.000 0.920 154 V CB 1.879 33.762 31.823 0.099 0.000 1.014 154 V HN 0.092 nan 8.190 nan 0.000 0.425 155 K N 4.252 124.736 120.400 0.139 0.000 2.545 155 K HA 0.668 4.986 4.320 -0.003 0.000 0.252 155 K C -0.348 176.342 176.600 0.150 0.000 0.948 155 K CA -0.248 56.107 56.287 0.113 0.000 0.827 155 K CB 1.803 34.338 32.500 0.059 0.000 1.128 155 K HN 0.933 nan 8.250 nan 0.000 0.429 156 T N 0.410 115.060 114.554 0.160 0.000 2.923 156 T HA 0.645 4.993 4.350 -0.003 0.000 0.281 156 T C 0.714 175.471 174.700 0.095 0.000 0.995 156 T CA -0.632 61.560 62.100 0.153 0.000 0.985 156 T CB 1.598 70.571 68.868 0.174 0.000 1.114 156 T HN 0.544 nan 8.240 nan 0.000 0.548 157 G N -0.269 108.574 108.800 0.073 0.000 2.630 157 G HA2 0.488 4.446 3.960 -0.003 0.000 0.223 157 G HA3 0.488 4.446 3.960 -0.003 0.000 0.223 157 G C -0.544 174.384 174.900 0.047 0.000 1.434 157 G CA -0.717 44.411 45.100 0.047 0.000 1.057 157 G HN 0.787 nan 8.290 nan 0.000 0.570 158 T N 1.176 115.748 114.554 0.031 0.000 2.875 158 T HA 0.519 4.867 4.350 -0.003 0.000 0.307 158 T C 0.218 174.930 174.700 0.021 0.000 1.013 158 T CA 0.025 62.142 62.100 0.028 0.000 0.970 158 T CB 0.599 69.477 68.868 0.017 0.000 0.986 158 T HN 0.694 nan 8.240 nan 0.000 0.536 159 A N 4.675 127.514 122.820 0.031 0.000 2.478 159 A HA 0.435 4.754 4.320 -0.003 0.000 0.327 159 A C 0.607 178.190 177.584 -0.001 0.000 1.431 159 A CA -1.017 51.033 52.037 0.022 0.000 1.014 159 A CB -0.003 19.026 19.000 0.049 0.000 1.143 159 A HN 0.806 nan 8.150 nan 0.000 0.532 160 D N 1.447 121.834 120.400 -0.022 0.000 2.361 160 D HA 0.283 4.921 4.640 -0.003 0.000 0.239 160 D C -0.456 175.786 176.300 -0.096 0.000 1.200 160 D CA -0.107 53.861 54.000 -0.053 0.000 0.915 160 D CB 1.159 41.932 40.800 -0.045 0.000 1.170 160 D HN 0.120 nan 8.370 nan 0.000 0.444 161 V N 1.406 121.221 119.914 -0.165 0.000 2.577 161 V HA 0.166 4.284 4.120 -0.003 0.000 0.303 161 V C 0.677 176.634 176.094 -0.228 0.000 1.042 161 V CA -0.799 61.320 62.300 -0.301 0.000 0.872 161 V CB 1.850 33.309 31.823 -0.606 0.000 0.998 161 V HN 0.511 nan 8.190 nan 0.000 0.423 162 K N 2.212 122.505 120.400 -0.178 0.000 2.287 162 K HA 0.377 4.695 4.320 -0.003 0.000 0.199 162 K C 0.944 177.469 176.600 -0.125 0.000 1.061 162 K CA 0.673 56.886 56.287 -0.124 0.000 0.976 162 K CB 0.304 32.753 32.500 -0.085 0.000 0.898 162 K HN 0.712 nan 8.250 nan 0.000 0.492 163 A N 3.041 125.790 122.820 -0.118 0.000 2.477 163 A HA 0.256 4.574 4.320 -0.003 0.000 0.246 163 A C -0.076 177.470 177.584 -0.063 0.000 1.078 163 A CA 0.077 52.071 52.037 -0.071 0.000 0.770 163 A CB 0.218 19.250 19.000 0.054 0.000 1.011 163 A HN 0.024 nan 8.150 nan 0.000 0.494 164 R N 1.371 121.858 120.500 -0.021 0.000 2.670 164 R HA 0.498 4.836 4.340 -0.003 0.000 0.289 164 R C 0.266 176.679 176.300 0.190 0.000 0.965 164 R CA -0.192 55.943 56.100 0.058 0.000 0.899 164 R CB 1.846 32.187 30.300 0.068 0.000 1.173 164 R HN 0.953 nan 8.270 nan 0.000 0.456 165 S N 1.072 116.884 115.700 0.187 0.000 2.666 165 S HA 0.439 4.907 4.470 -0.003 0.000 0.279 165 S C 1.306 176.027 174.600 0.201 0.000 1.149 165 S CA -0.620 57.715 58.200 0.225 0.000 1.020 165 S CB 0.741 64.032 63.200 0.151 0.000 1.127 165 S HN 0.565 nan 8.310 nan 0.000 0.537 166 I N 0.141 120.785 120.570 0.124 0.000 3.300 166 I HA 0.035 4.203 4.170 -0.003 0.000 0.279 166 I C 2.458 178.602 176.117 0.045 0.000 1.172 166 I CA 0.280 61.609 61.300 0.049 0.000 1.431 166 I CB -0.166 37.803 38.000 -0.052 0.000 1.240 166 I HN 0.628 nan 8.210 nan 0.000 0.453 167 Q N 1.066 120.897 119.800 0.053 0.000 2.432 167 Q HA 0.139 4.478 4.340 -0.003 0.000 0.205 167 Q C 1.444 177.494 176.000 0.083 0.000 0.945 167 Q CA 0.579 56.419 55.803 0.062 0.000 0.924 167 Q CB 0.239 29.020 28.738 0.072 0.000 1.016 167 Q HN 0.569 nan 8.270 nan 0.000 0.503 168 G N 1.602 110.453 108.800 0.085 0.000 2.614 168 G HA2 -0.445 3.514 3.960 -0.003 0.000 0.303 168 G HA3 -0.445 3.514 3.960 -0.003 0.000 0.303 168 G C 0.786 175.759 174.900 0.122 0.000 1.270 168 G CA 0.742 45.896 45.100 0.089 0.000 0.988 168 G HN 0.518 nan 8.290 nan 0.000 0.551 169 S N 0.121 115.922 115.700 0.168 0.000 2.603 169 S HA 0.061 4.529 4.470 -0.003 0.000 0.229 169 S C 1.330 176.120 174.600 0.316 0.000 0.972 169 S CA 1.681 60.075 58.200 0.323 0.000 0.935 169 S CB 0.124 63.511 63.200 0.312 0.000 0.769 169 S HN 0.512 nan 8.310 nan 0.000 0.536 170 D N 1.465 121.985 120.400 0.200 0.000 2.363 170 D HA 0.197 4.836 4.640 -0.003 0.000 0.220 170 D C 0.454 176.881 176.300 0.212 0.000 0.994 170 D CA 0.072 54.173 54.000 0.169 0.000 0.890 170 D CB -0.248 40.619 40.800 0.110 0.000 0.906 170 D HN 0.499 nan 8.370 nan 0.000 0.530 171 I N 2.524 123.243 120.570 0.249 0.000 2.668 171 I HA -0.015 4.153 4.170 -0.003 0.000 0.285 171 I C -2.016 174.334 176.117 0.389 0.000 1.168 171 I CA -1.331 60.123 61.300 0.257 0.000 1.424 171 I CB 0.352 38.462 38.000 0.183 0.000 1.377 171 I HN -0.274 nan 8.210 nan 0.000 0.560 172 P HA 0.061 nan 4.420 nan 0.000 0.271 172 P C -0.845 176.801 177.300 0.576 0.000 1.216 172 P CA -0.090 63.276 63.100 0.443 0.000 0.776 172 P CB 0.383 32.409 31.700 0.543 0.000 0.881 173 F N 4.212 124.347 119.950 0.308 0.000 2.375 173 F HA 0.431 4.956 4.527 -0.003 0.000 0.361 173 F C -1.125 174.787 175.800 0.187 0.000 1.117 173 F CA -0.672 57.505 58.000 0.295 0.000 1.037 173 F CB 0.376 39.479 39.000 0.171 0.000 1.192 173 F HN 0.213 nan 8.300 nan 0.000 0.452 174 Y N 5.871 125.985 120.300 -0.309 0.000 2.360 174 Y HA 0.547 5.095 4.550 -0.003 0.000 0.337 174 Y C 0.008 175.532 175.900 -0.628 0.000 1.039 174 Y CA -0.903 56.998 58.100 -0.330 0.000 1.109 174 Y CB 1.723 40.079 38.460 -0.173 0.000 1.201 174 Y HN 0.450 nan 8.280 nan 0.000 0.458 175 M N 2.153 121.543 119.600 -0.351 0.000 2.364 175 M HA 0.452 4.930 4.480 -0.003 0.000 0.334 175 M C 0.392 176.537 176.300 -0.258 0.000 1.107 175 M CA -0.722 54.383 55.300 -0.324 0.000 0.988 175 M CB 1.596 34.094 32.600 -0.171 0.000 1.673 175 M HN 0.888 nan 8.290 nan 0.000 0.441 176 G N 2.038 110.686 108.800 -0.253 0.000 2.442 176 G HA2 0.606 4.565 3.960 -0.003 0.000 0.249 176 G HA3 0.606 4.565 3.960 -0.003 0.000 0.249 176 G C -1.046 173.762 174.900 -0.152 0.000 1.263 176 G CA -0.326 44.626 45.100 -0.246 0.000 0.846 176 G HN 0.833 nan 8.290 nan 0.000 0.555 177 A N 1.860 124.595 122.820 -0.141 0.000 2.488 177 A HA 0.646 4.964 4.320 -0.003 0.000 0.295 177 A C 0.079 177.612 177.584 -0.085 0.000 1.045 177 A CA -0.433 51.549 52.037 -0.091 0.000 0.703 177 A CB 2.075 21.025 19.000 -0.083 0.000 1.271 177 A HN 0.601 nan 8.150 nan 0.000 0.400 178 Q N 1.613 121.377 119.800 -0.060 0.000 2.620 178 Q HA 0.213 4.552 4.340 -0.003 0.000 0.232 178 Q C 0.888 176.857 176.000 -0.052 0.000 0.836 178 Q CA 1.241 57.010 55.803 -0.057 0.000 0.938 178 Q CB 0.721 29.441 28.738 -0.030 0.000 1.242 178 Q HN 1.023 nan 8.270 nan 0.000 0.624 179 G N 1.572 110.351 108.800 -0.036 0.000 2.547 179 G HA2 0.298 4.257 3.960 -0.003 0.000 0.291 179 G HA3 0.298 4.257 3.960 -0.003 0.000 0.291 179 G C -1.863 173.016 174.900 -0.036 0.000 1.211 179 G CA -0.623 44.457 45.100 -0.033 0.000 0.950 179 G HN 0.135 nan 8.290 nan 0.000 0.504 180 P HA -0.121 nan 4.420 nan 0.000 0.216 180 P C 1.838 179.124 177.300 -0.024 0.000 1.150 180 P CA 1.117 64.200 63.100 -0.028 0.000 0.837 180 P CB 0.249 31.934 31.700 -0.024 0.000 0.786 181 I N -1.050 119.506 120.570 -0.023 0.000 2.202 181 I HA -0.192 3.976 4.170 -0.003 0.000 0.242 181 I C 2.741 178.847 176.117 -0.019 0.000 1.091 181 I CA 1.295 62.584 61.300 -0.019 0.000 1.368 181 I CB -0.671 37.317 38.000 -0.020 0.000 1.058 181 I HN -0.150 nan 8.210 nan 0.000 0.410 182 M N 0.224 119.810 119.600 -0.023 0.000 2.175 182 M HA -0.129 4.349 4.480 -0.003 0.000 0.264 182 M C 2.443 178.726 176.300 -0.029 0.000 1.063 182 M CA 1.737 57.023 55.300 -0.024 0.000 1.119 182 M CB -0.941 31.642 32.600 -0.030 0.000 1.377 182 M HN 0.261 nan 8.290 nan 0.000 0.415 183 L N -0.339 120.863 121.223 -0.034 0.000 2.046 183 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 183 L C 2.607 179.462 176.870 -0.026 0.000 1.077 183 L CA 1.287 56.106 54.840 -0.036 0.000 0.747 183 L CB -0.622 41.413 42.059 -0.040 0.000 0.896 183 L HN 0.297 nan 8.230 nan 0.000 0.432 184 K N -0.449 119.939 120.400 -0.020 0.000 2.057 184 K HA -0.149 4.169 4.320 -0.003 0.000 0.206 184 K C 2.024 178.618 176.600 -0.010 0.000 1.050 184 K CA 1.730 58.008 56.287 -0.015 0.000 0.935 184 K CB 0.000 32.492 32.500 -0.013 0.000 0.715 184 K HN 0.203 nan 8.250 nan 0.000 0.439 185 T N 0.715 115.265 114.554 -0.006 0.000 2.746 185 T HA -0.136 4.212 4.350 -0.003 0.000 0.267 185 T C 1.825 176.532 174.700 0.011 0.000 1.039 185 T CA 1.320 63.423 62.100 0.005 0.000 1.142 185 T CB -0.260 68.615 68.868 0.012 0.000 0.866 185 T HN 0.388 nan 8.240 nan 0.000 0.444 186 A N 1.344 124.165 122.820 0.001 0.000 1.933 186 A HA 0.143 4.461 4.320 -0.003 0.000 0.218 186 A C 2.627 180.200 177.584 -0.017 0.000 1.175 186 A CA 1.724 53.759 52.037 -0.004 0.000 0.628 186 A CB -1.265 17.709 19.000 -0.043 0.000 0.814 186 A HN 0.514 nan 8.150 nan 0.000 0.444 187 G N -0.688 108.099 108.800 -0.022 0.000 2.443 187 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.219 187 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.219 187 G C 1.443 176.330 174.900 -0.021 0.000 1.131 187 G CA 1.052 46.137 45.100 -0.026 0.000 0.775 187 G HN 0.685 nan 8.290 nan 0.000 0.547 188 E N 0.226 120.418 120.200 -0.014 0.000 2.122 188 E HA 0.023 4.371 4.350 -0.003 0.000 0.190 188 E C 2.267 178.855 176.600 -0.022 0.000 0.977 188 E CA 0.901 57.292 56.400 -0.016 0.000 0.820 188 E CB -0.091 29.603 29.700 -0.011 0.000 0.770 188 E HN 0.601 nan 8.360 nan 0.000 0.462 189 I N -3.082 117.484 120.570 -0.007 0.000 4.240 189 I HA 0.471 4.639 4.170 -0.003 0.000 0.331 189 I C 0.397 176.531 176.117 0.028 0.000 1.381 189 I CA -0.520 60.767 61.300 -0.021 0.000 1.136 189 I CB 0.986 38.968 38.000 -0.031 0.000 1.137 189 I HN -0.067 nan 8.210 nan 0.000 0.411 190 A N 1.276 124.135 122.820 0.065 0.000 2.311 190 A HA 0.521 4.839 4.320 -0.003 0.000 0.334 190 A C 0.366 177.925 177.584 -0.041 0.000 1.139 190 A CA -0.657 51.450 52.037 0.117 0.000 0.830 190 A CB 0.693 19.728 19.000 0.060 0.000 1.234 190 A HN 0.239 nan 8.150 nan 0.000 0.483 191 N N 0.193 118.842 118.700 -0.085 0.000 2.446 191 N HA 0.091 4.830 4.740 -0.003 0.000 0.179 191 N C 0.597 175.822 175.510 -0.475 0.000 1.054 191 N CA 1.242 54.171 53.050 -0.202 0.000 0.905 191 N CB 0.463 38.879 38.487 -0.119 0.000 0.973 191 N HN 0.829 nan 8.380 nan 0.000 0.448 192 G N -0.556 107.810 108.800 -0.723 0.000 2.660 192 G HA2 0.507 4.465 3.960 -0.003 0.000 0.290 192 G HA3 0.507 4.465 3.960 -0.003 0.000 0.290 192 G C -1.722 172.905 174.900 -0.454 0.000 1.432 192 G CA -0.365 44.216 45.100 -0.866 0.000 0.807 192 G HN -0.109 nan 8.290 nan 0.000 0.485 193 V N 0.465 120.249 119.914 -0.218 0.000 2.638 193 V HA 0.510 4.628 4.120 -0.003 0.000 0.306 193 V C -0.328 175.680 176.094 -0.144 0.000 1.052 193 V CA -0.627 61.586 62.300 -0.144 0.000 0.885 193 V CB 1.629 33.396 31.823 -0.093 0.000 0.999 193 V HN 0.632 nan 8.190 nan 0.000 0.424 194 L N 5.015 126.059 121.223 -0.299 0.000 2.264 194 L HA 0.554 4.893 4.340 -0.003 0.000 0.287 194 L C -0.588 176.042 176.870 -0.400 0.000 1.039 194 L CA -0.517 53.974 54.840 -0.581 0.000 0.829 194 L CB 1.469 42.837 42.059 -1.153 0.000 1.211 194 L HN 0.402 nan 8.230 nan 0.000 0.427 195 V N 2.834 122.641 119.914 -0.179 0.000 2.370 195 V HA 0.171 4.289 4.120 -0.003 0.000 0.283 195 V C 0.331 176.442 176.094 0.030 0.000 1.023 195 V CA -0.622 61.642 62.300 -0.060 0.000 0.857 195 V CB 1.495 33.334 31.823 0.026 0.000 0.985 195 V HN 0.682 nan 8.190 nan 0.000 0.443 196 N N 3.920 122.621 118.700 0.002 0.000 2.466 196 N HA 0.517 5.255 4.740 -0.003 0.000 0.263 196 N C -0.142 175.421 175.510 0.088 0.000 1.178 196 N CA 0.042 53.149 53.050 0.095 0.000 0.983 196 N CB 0.409 38.936 38.487 0.066 0.000 1.331 196 N HN 0.904 nan 8.380 nan 0.000 0.500 197 A N 0.797 123.720 122.820 0.173 0.000 2.597 197 A HA 0.508 4.826 4.320 -0.003 0.000 0.292 197 A C -0.228 177.556 177.584 0.333 0.000 1.057 197 A CA -0.677 51.466 52.037 0.176 0.000 0.674 197 A CB 1.182 20.133 19.000 -0.082 0.000 1.278 197 A HN 0.322 nan 8.150 nan 0.000 0.416 198 S N 0.460 116.328 115.700 0.279 0.000 2.847 198 S HA 0.225 4.694 4.470 -0.003 0.000 0.254 198 S C 0.064 174.786 174.600 0.204 0.000 1.039 198 S CA -0.299 58.051 58.200 0.251 0.000 1.113 198 S CB 0.031 63.336 63.200 0.175 0.000 1.092 198 S HN 0.700 nan 8.310 nan 0.000 0.620 199 N N 1.371 120.216 118.700 0.242 0.000 2.238 199 N HA 0.336 5.074 4.740 -0.003 0.000 0.302 199 N C -2.740 172.955 175.510 0.309 0.000 1.072 199 N CA -1.877 51.287 53.050 0.189 0.000 0.792 199 N CB 2.307 40.838 38.487 0.073 0.000 1.425 199 N HN -0.284 nan 8.380 nan 0.000 0.478 200 P HA -0.121 nan 4.420 nan 0.000 0.216 200 P C 0.740 178.161 177.300 0.202 0.000 1.150 200 P CA 1.623 64.856 63.100 0.223 0.000 0.843 200 P CB 0.366 32.136 31.700 0.117 0.000 0.787 201 K N -0.700 119.788 120.400 0.146 0.000 2.147 201 K HA -0.137 4.181 4.320 -0.003 0.000 0.205 201 K C 1.533 178.140 176.600 0.013 0.000 1.049 201 K CA 1.278 57.594 56.287 0.048 0.000 0.936 201 K CB -0.487 31.979 32.500 -0.056 0.000 0.722 201 K HN 0.252 nan 8.250 nan 0.000 0.446 202 D N 0.264 120.691 120.400 0.045 0.000 2.144 202 D HA -0.118 4.521 4.640 -0.003 0.000 0.200 202 D C 1.684 177.780 176.300 -0.340 0.000 0.978 202 D CA 1.176 55.087 54.000 -0.148 0.000 0.833 202 D CB -0.137 40.531 40.800 -0.221 0.000 0.961 202 D HN 0.167 nan 8.370 nan 0.000 0.470 203 F N 1.424 121.394 119.950 0.033 0.000 2.456 203 F HA 0.044 4.571 4.527 0.000 0.000 0.298 203 F C 2.338 178.139 175.800 0.001 0.000 1.104 203 F CA 0.472 58.478 58.000 0.010 0.000 1.435 203 F CB -0.137 38.866 39.000 0.004 0.000 1.078 203 F HN -0.126 nan 8.300 nan 0.000 0.546 204 E N -0.150 120.114 120.200 0.107 0.000 2.204 204 E HA -0.122 4.226 4.350 -0.003 0.000 0.194 204 E C 2.209 178.817 176.600 0.012 0.000 0.989 204 E CA 0.942 57.377 56.400 0.058 0.000 0.824 204 E CB -0.073 29.650 29.700 0.038 0.000 0.756 204 E HN 0.224 nan 8.360 nan 0.000 0.477 205 V N 0.641 120.540 119.914 -0.025 0.000 2.426 205 V HA -0.085 4.033 4.120 -0.003 0.000 0.242 205 V C 2.137 178.201 176.094 -0.050 0.000 1.036 205 V CA 1.574 63.846 62.300 -0.046 0.000 1.044 205 V CB -0.196 31.585 31.823 -0.070 0.000 0.688 205 V HN 0.279 nan 8.190 nan 0.000 0.462 206 A N -0.184 122.584 122.820 -0.087 0.000 1.897 206 A HA -0.104 4.214 4.320 -0.003 0.000 0.215 206 A C 2.341 179.919 177.584 -0.010 0.000 1.181 206 A CA 1.713 53.702 52.037 -0.081 0.000 0.620 206 A CB -0.582 18.304 19.000 -0.190 0.000 0.821 206 A HN 0.293 nan 8.150 nan 0.000 0.443 207 V N 0.543 120.485 119.914 0.046 0.000 2.332 207 V HA -0.166 3.952 4.120 -0.003 0.000 0.248 207 V C -0.194 175.915 176.094 0.025 0.000 1.055 207 V CA 2.527 64.864 62.300 0.062 0.000 1.038 207 V CB -1.487 30.395 31.823 0.099 0.000 0.651 207 V HN 0.370 nan 8.190 nan 0.000 0.450 208 P HA -0.135 nan 4.420 nan 0.000 0.218 208 P C 1.646 178.945 177.300 -0.002 0.000 1.148 208 P CA 1.203 64.306 63.100 0.005 0.000 0.822 208 P CB -0.032 31.669 31.700 0.002 0.000 0.784 209 K N -0.528 119.867 120.400 -0.008 0.000 2.057 209 K HA -0.023 4.296 4.320 -0.003 0.000 0.206 209 K C 2.101 178.693 176.600 -0.012 0.000 1.050 209 K CA 1.180 57.459 56.287 -0.014 0.000 0.935 209 K CB -1.042 31.445 32.500 -0.022 0.000 0.715 209 K HN 0.248 nan 8.250 nan 0.000 0.439 210 I N 1.016 121.581 120.570 -0.010 0.000 2.226 210 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 210 I C 2.555 178.666 176.117 -0.010 0.000 1.100 210 I CA 1.247 62.540 61.300 -0.012 0.000 1.374 210 I CB -0.234 37.763 38.000 -0.006 0.000 1.057 210 I HN 0.282 nan 8.210 nan 0.000 0.413 211 E N 1.026 121.223 120.200 -0.005 0.000 2.110 211 E HA -0.292 4.057 4.350 -0.003 0.000 0.193 211 E C 2.105 178.701 176.600 -0.007 0.000 0.988 211 E CA 1.269 57.666 56.400 -0.005 0.000 0.804 211 E CB 0.014 29.713 29.700 -0.000 0.000 0.745 211 E HN 0.447 nan 8.360 nan 0.000 0.458 212 E N -0.632 119.564 120.200 -0.007 0.000 2.077 212 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 212 E C 1.977 178.572 176.600 -0.009 0.000 0.989 212 E CA 1.215 57.611 56.400 -0.007 0.000 0.800 212 E CB -0.262 29.433 29.700 -0.008 0.000 0.746 212 E HN 0.370 nan 8.360 nan 0.000 0.452 213 G N 0.527 109.321 108.800 -0.010 0.000 2.408 213 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.217 213 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.217 213 G C 1.638 176.531 174.900 -0.013 0.000 1.150 213 G CA 0.817 45.910 45.100 -0.011 0.000 0.776 213 G HN 0.405 nan 8.290 nan 0.000 0.542 214 A N 1.059 123.870 122.820 -0.014 0.000 1.883 214 A HA -0.047 4.272 4.320 -0.003 0.000 0.217 214 A C 2.298 179.875 177.584 -0.013 0.000 1.186 214 A CA 2.006 54.033 52.037 -0.016 0.000 0.624 214 A CB -0.393 18.596 19.000 -0.017 0.000 0.822 214 A HN 0.371 nan 8.150 nan 0.000 0.444 215 K N -0.366 120.028 120.400 -0.010 0.000 2.063 215 K HA -0.166 4.153 4.320 -0.003 0.000 0.208 215 K C 1.845 178.440 176.600 -0.008 0.000 1.048 215 K CA 1.601 57.884 56.287 -0.008 0.000 0.928 215 K CB -0.208 32.289 32.500 -0.006 0.000 0.713 215 K HN 0.615 nan 8.250 nan 0.000 0.442 216 E N 0.006 120.201 120.200 -0.008 0.000 2.338 216 E HA -0.122 4.226 4.350 -0.003 0.000 0.197 216 E C 1.254 177.849 176.600 -0.008 0.000 1.007 216 E CA 0.715 57.111 56.400 -0.007 0.000 0.849 216 E CB 0.099 29.796 29.700 -0.006 0.000 0.774 216 E HN 0.294 nan 8.360 nan 0.000 0.506 217 A N -0.038 122.775 122.820 -0.011 0.000 2.387 217 A HA 0.383 4.701 4.320 -0.003 0.000 0.234 217 A C 1.422 178.998 177.584 -0.014 0.000 1.253 217 A CA 0.462 52.490 52.037 -0.014 0.000 0.894 217 A CB 0.068 19.056 19.000 -0.020 0.000 0.963 217 A HN 0.238 nan 8.150 nan 0.000 0.508 218 G N -0.004 108.789 108.800 -0.011 0.000 2.160 218 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.251 218 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.251 218 G C 0.159 175.052 174.900 -0.011 0.000 1.008 218 G CA 0.481 45.575 45.100 -0.009 0.000 0.724 218 G HN 0.676 nan 8.290 nan 0.000 0.514 219 R N -0.040 120.452 120.500 -0.013 0.000 2.668 219 R HA 0.663 5.001 4.340 -0.003 0.000 0.279 219 R C 0.396 176.689 176.300 -0.012 0.000 0.976 219 R CA -0.045 56.046 56.100 -0.015 0.000 0.978 219 R CB 1.476 31.764 30.300 -0.021 0.000 1.133 219 R HN 0.406 nan 8.270 nan 0.000 0.484 220 S N 1.365 117.058 115.700 -0.011 0.000 2.541 220 S HA 0.122 4.591 4.470 -0.003 0.000 0.283 220 S C 0.873 175.466 174.600 -0.011 0.000 1.196 220 S CA -0.819 57.376 58.200 -0.008 0.000 1.062 220 S CB 1.414 64.611 63.200 -0.005 0.000 1.009 220 S HN 0.617 nan 8.310 nan 0.000 0.502 221 L N 2.018 123.235 121.223 -0.010 0.000 2.189 221 L HA -0.126 4.212 4.340 -0.003 0.000 0.214 221 L C 1.630 178.491 176.870 -0.015 0.000 1.097 221 L CA 2.314 57.147 54.840 -0.012 0.000 0.764 221 L CB -1.105 40.950 42.059 -0.006 0.000 0.900 221 L HN 0.942 nan 8.230 nan 0.000 0.436 222 D N -1.980 118.414 120.400 -0.010 0.000 2.371 222 D HA -0.174 4.464 4.640 -0.003 0.000 0.221 222 D C 1.511 177.805 176.300 -0.010 0.000 0.986 222 D CA 0.830 54.826 54.000 -0.008 0.000 0.899 222 D CB -0.397 40.402 40.800 -0.001 0.000 0.902 222 D HN 0.528 nan 8.370 nan 0.000 0.530 223 E N -0.287 119.903 120.200 -0.016 0.000 2.481 223 E HA 0.147 4.495 4.350 -0.003 0.000 0.195 223 E C 0.217 176.792 176.600 -0.042 0.000 1.047 223 E CA 0.115 56.503 56.400 -0.020 0.000 0.867 223 E CB 0.406 30.093 29.700 -0.022 0.000 0.858 223 E HN 0.447 nan 8.360 nan 0.000 0.513 224 I N 1.438 121.977 120.570 -0.051 0.000 2.378 224 I HA 0.125 4.294 4.170 -0.003 0.000 0.291 224 I C -0.402 175.663 176.117 -0.088 0.000 0.992 224 I CA -0.910 60.337 61.300 -0.089 0.000 1.154 224 I CB 1.445 39.398 38.000 -0.079 0.000 1.315 224 I HN -0.204 nan 8.210 nan 0.000 0.448 225 D N 6.498 126.816 120.400 -0.137 0.000 2.352 225 D HA 0.173 4.812 4.640 -0.003 0.000 0.245 225 D C -0.555 175.699 176.300 -0.077 0.000 1.224 225 D CA -0.096 53.857 54.000 -0.078 0.000 0.879 225 D CB 1.007 41.802 40.800 -0.008 0.000 1.057 225 D HN 0.094 nan 8.370 nan 0.000 0.491 226 V N 3.793 123.671 119.914 -0.061 0.000 2.372 226 V HA 0.483 4.602 4.120 -0.003 0.000 0.261 226 V C 0.596 176.643 176.094 -0.078 0.000 1.055 226 V CA -0.679 61.594 62.300 -0.044 0.000 0.930 226 V CB 0.450 32.258 31.823 -0.024 0.000 1.031 226 V HN 0.696 nan 8.190 nan 0.000 0.479 227 A N 4.879 127.677 122.820 -0.037 0.000 2.260 227 A HA 0.817 5.136 4.320 -0.003 0.000 0.314 227 A C 0.365 177.934 177.584 -0.025 0.000 1.257 227 A CA -0.366 51.632 52.037 -0.066 0.000 0.871 227 A CB 0.890 19.854 19.000 -0.060 0.000 1.166 227 A HN 1.108 nan 8.150 nan 0.000 0.522 228 A N 2.556 125.344 122.820 -0.053 0.000 2.279 228 A HA 0.537 4.855 4.320 -0.003 0.000 0.306 228 A C -0.960 176.760 177.584 0.228 0.000 1.300 228 A CA -0.264 51.844 52.037 0.120 0.000 0.925 228 A CB -0.194 18.741 19.000 -0.108 0.000 1.152 228 A HN 0.665 nan 8.150 nan 0.000 0.544 229 Y N 2.948 123.273 120.300 0.042 0.000 2.600 229 Y HA 0.281 4.829 4.550 -0.004 0.000 0.351 229 Y C 1.433 177.375 175.900 0.071 0.000 1.042 229 Y CA -0.303 57.791 58.100 -0.010 0.000 1.333 229 Y CB 0.352 38.766 38.460 -0.076 0.000 1.172 229 Y HN 0.755 nan 8.280 nan 0.000 0.517 230 T N -0.193 114.476 114.554 0.191 0.000 2.927 230 T HA 0.322 4.670 4.350 -0.003 0.000 0.281 230 T C -0.129 174.680 174.700 0.181 0.000 0.998 230 T CA -0.890 61.335 62.100 0.209 0.000 1.019 230 T CB 1.390 70.424 68.868 0.276 0.000 1.061 230 T HN 0.621 nan 8.240 nan 0.000 0.518 231 C N 3.761 123.176 119.300 0.191 0.000 2.303 231 C HA 0.744 5.202 4.460 -0.003 0.000 0.341 231 C C -0.608 174.525 174.990 0.239 0.000 1.244 231 C CA -0.936 58.183 59.018 0.168 0.000 1.765 231 C CB -2.108 25.715 27.740 0.138 0.000 2.379 231 C HN 0.792 nan 8.230 nan 0.000 0.530 232 F N 4.839 124.823 119.950 0.058 0.000 2.556 232 F HA 0.634 5.159 4.527 -0.003 0.000 0.314 232 F C -0.167 175.670 175.800 0.062 0.000 1.106 232 F CA 0.013 58.055 58.000 0.070 0.000 0.911 232 F CB 1.787 40.841 39.000 0.091 0.000 1.190 232 F HN 0.562 nan 8.300 nan 0.000 0.448 233 S N 7.098 122.734 115.700 -0.106 0.000 2.720 233 S HA 0.593 5.062 4.470 -0.003 0.000 0.278 233 S C -1.650 172.882 174.600 -0.113 0.000 1.172 233 S CA -0.511 57.694 58.200 0.008 0.000 1.019 233 S CB 0.764 63.972 63.200 0.012 0.000 1.049 233 S HN 0.695 nan 8.310 nan 0.000 0.483 234 I N 4.058 124.654 120.570 0.044 0.000 2.545 234 I HA 0.640 4.808 4.170 -0.003 0.000 0.292 234 I C -1.620 174.538 176.117 0.069 0.000 1.040 234 I CA -0.305 61.015 61.300 0.034 0.000 1.068 234 I CB 1.577 39.667 38.000 0.151 0.000 1.251 234 I HN 0.653 nan 8.210 nan 0.000 0.424 235 D N 5.317 125.741 120.400 0.040 0.000 2.654 235 D HA 0.151 4.790 4.640 -0.003 0.000 0.231 235 D C -0.094 176.225 176.300 0.032 0.000 1.239 235 D CA -0.419 53.606 54.000 0.041 0.000 0.790 235 D CB 2.076 42.895 40.800 0.031 0.000 1.480 235 D HN 0.689 nan 8.370 nan 0.000 0.442 236 K N 0.702 121.122 120.400 0.033 0.000 2.283 236 K HA -0.081 4.237 4.320 -0.003 0.000 0.202 236 K C 0.415 177.026 176.600 0.018 0.000 1.048 236 K CA 0.751 57.054 56.287 0.027 0.000 0.948 236 K CB 0.251 32.766 32.500 0.026 0.000 0.742 236 K HN 0.114 nan 8.250 nan 0.000 0.458 237 D N 2.007 122.417 120.400 0.017 0.000 2.443 237 D HA 0.024 4.662 4.640 -0.003 0.000 0.221 237 D C 0.431 176.736 176.300 0.008 0.000 1.097 237 D CA -0.217 53.791 54.000 0.012 0.000 0.865 237 D CB 1.405 42.213 40.800 0.013 0.000 1.034 237 D HN 0.271 nan 8.370 nan 0.000 0.511 238 E N 2.834 123.036 120.200 0.003 0.000 2.097 238 E HA -0.235 4.114 4.350 -0.003 0.000 0.196 238 E C 0.751 177.350 176.600 -0.002 0.000 1.000 238 E CA 1.490 57.887 56.400 -0.004 0.000 0.804 238 E CB 0.316 30.011 29.700 -0.007 0.000 0.740 238 E HN 0.478 nan 8.360 nan 0.000 0.454 239 D N 0.120 120.522 120.400 0.002 0.000 2.117 239 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 239 D C 1.820 178.124 176.300 0.008 0.000 0.987 239 D CA 1.031 55.034 54.000 0.005 0.000 0.829 239 D CB -0.052 40.752 40.800 0.007 0.000 0.961 239 D HN 0.236 nan 8.370 nan 0.000 0.460 240 K N 0.685 121.091 120.400 0.010 0.000 2.057 240 K HA -0.056 4.263 4.320 -0.003 0.000 0.206 240 K C 2.190 178.798 176.600 0.014 0.000 1.050 240 K CA 0.947 57.242 56.287 0.014 0.000 0.935 240 K CB -0.025 32.484 32.500 0.016 0.000 0.715 240 K HN -0.008 nan 8.250 nan 0.000 0.439 241 A N 1.546 124.372 122.820 0.009 0.000 1.877 241 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 241 A C 2.115 179.698 177.584 -0.000 0.000 1.186 241 A CA 1.395 53.434 52.037 0.004 0.000 0.620 241 A CB -0.628 18.363 19.000 -0.015 0.000 0.822 241 A HN 0.181 nan 8.150 nan 0.000 0.443 242 I N -0.708 119.859 120.570 -0.004 0.000 2.226 242 I HA -0.245 3.923 4.170 -0.003 0.000 0.245 242 I C 2.536 178.663 176.117 0.016 0.000 1.100 242 I CA 1.758 63.058 61.300 0.001 0.000 1.374 242 I CB -0.282 37.718 38.000 -0.001 0.000 1.057 242 I HN 0.380 nan 8.210 nan 0.000 0.413 243 E N 1.469 121.680 120.200 0.018 0.000 2.077 243 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 243 E C 2.119 178.738 176.600 0.032 0.000 0.989 243 E CA 1.633 58.049 56.400 0.026 0.000 0.800 243 E CB -0.203 29.511 29.700 0.023 0.000 0.746 243 E HN 0.426 nan 8.360 nan 0.000 0.452 244 A N -0.237 122.601 122.820 0.029 0.000 2.070 244 A HA -0.166 4.152 4.320 -0.003 0.000 0.220 244 A C 2.350 179.958 177.584 0.040 0.000 1.159 244 A CA 2.195 54.251 52.037 0.032 0.000 0.656 244 A CB -1.141 17.878 19.000 0.033 0.000 0.800 244 A HN 0.489 nan 8.150 nan 0.000 0.453 245 T N -2.449 112.130 114.554 0.042 0.000 3.023 245 T HA -0.040 4.309 4.350 -0.003 0.000 0.266 245 T C 1.703 176.445 174.700 0.071 0.000 1.093 245 T CA 1.167 63.300 62.100 0.055 0.000 1.129 245 T CB -0.254 68.644 68.868 0.051 0.000 0.899 245 T HN 0.527 nan 8.240 nan 0.000 0.491 246 K N 0.608 121.049 120.400 0.069 0.000 2.034 246 K HA -0.120 4.198 4.320 -0.003 0.000 0.214 246 K C 2.114 178.786 176.600 0.119 0.000 1.051 246 K CA 1.756 58.095 56.287 0.086 0.000 0.931 246 K CB -0.575 31.969 32.500 0.074 0.000 0.715 246 K HN 0.289 nan 8.250 nan 0.000 0.446 247 I N 1.070 121.712 120.570 0.121 0.000 2.208 247 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 247 I C 1.897 178.147 176.117 0.221 0.000 1.097 247 I CA 1.384 62.795 61.300 0.185 0.000 1.363 247 I CB -0.113 37.957 38.000 0.116 0.000 1.051 247 I HN -0.083 nan 8.210 nan 0.000 0.413 248 V N -0.329 119.657 119.914 0.120 0.000 2.358 248 V HA -0.228 3.891 4.120 -0.003 0.000 0.246 248 V C 2.548 178.730 176.094 0.147 0.000 1.047 248 V CA 1.691 64.052 62.300 0.101 0.000 1.035 248 V CB -0.664 31.187 31.823 0.047 0.000 0.658 248 V HN 0.329 nan 8.190 nan 0.000 0.452 249 V N 0.390 120.384 119.914 0.132 0.000 2.407 249 V HA -0.253 3.865 4.120 -0.003 0.000 0.248 249 V C 2.740 178.894 176.094 0.099 0.000 1.055 249 V CA 1.886 64.262 62.300 0.127 0.000 1.049 249 V CB -1.100 30.816 31.823 0.155 0.000 0.662 249 V HN 0.555 nan 8.190 nan 0.000 0.455 250 A N -0.351 122.548 122.820 0.133 0.000 1.892 250 A HA -0.255 4.064 4.320 -0.003 0.000 0.218 250 A C 2.038 179.635 177.584 0.022 0.000 1.188 250 A CA 2.169 54.253 52.037 0.079 0.000 0.631 250 A CB -0.795 18.274 19.000 0.114 0.000 0.822 250 A HN 0.477 nan 8.150 nan 0.000 0.447 251 F N -0.165 119.783 119.950 -0.003 0.000 2.234 251 F HA -0.060 4.466 4.527 -0.002 0.000 0.299 251 F C 2.142 177.886 175.800 -0.094 0.000 1.087 251 F CA 1.170 59.155 58.000 -0.024 0.000 1.340 251 F CB -0.268 38.731 39.000 -0.001 0.000 1.031 251 F HN 0.137 nan 8.300 nan 0.000 0.500 252 I N -1.134 119.457 120.570 0.035 0.000 2.202 252 I HA -0.257 3.911 4.170 -0.003 0.000 0.242 252 I C 2.264 178.146 176.117 -0.392 0.000 1.091 252 I CA 0.836 62.026 61.300 -0.183 0.000 1.368 252 I CB -0.655 37.198 38.000 -0.244 0.000 1.058 252 I HN -0.117 nan 8.210 nan 0.000 0.410 253 V N 0.789 120.486 119.914 -0.362 0.000 2.287 253 V HA -0.368 3.751 4.120 -0.003 0.000 0.248 253 V C 2.492 178.462 176.094 -0.205 0.000 1.053 253 V CA 2.279 64.385 62.300 -0.323 0.000 1.027 253 V CB -0.561 31.203 31.823 -0.099 0.000 0.646 253 V HN 0.490 nan 8.190 nan 0.000 0.447 254 M N 0.666 120.164 119.600 -0.170 0.000 2.108 254 M HA -0.125 4.353 4.480 -0.003 0.000 0.261 254 M C 1.718 177.945 176.300 -0.121 0.000 1.066 254 M CA 2.386 57.592 55.300 -0.156 0.000 1.107 254 M CB -0.462 32.002 32.600 -0.228 0.000 1.356 254 M HN 0.399 nan 8.290 nan 0.000 0.406 255 G N 0.007 108.739 108.800 -0.113 0.000 3.233 255 G HA2 0.125 4.083 3.960 -0.003 0.000 0.227 255 G HA3 0.125 4.083 3.960 -0.003 0.000 0.227 255 G C -0.203 174.643 174.900 -0.089 0.000 1.175 255 G CA -0.240 44.814 45.100 -0.077 0.000 0.781 255 G HN 0.419 nan 8.290 nan 0.000 0.542 256 S N 2.398 118.018 115.700 -0.133 0.000 2.475 256 S HA 0.424 4.893 4.470 -0.003 0.000 0.281 256 S C -1.989 172.592 174.600 -0.033 0.000 1.198 256 S CA -0.887 57.248 58.200 -0.108 0.000 1.063 256 S CB 1.884 64.965 63.200 -0.199 0.000 0.972 256 S HN 0.210 nan 8.310 nan 0.000 0.486 257 P HA 0.142 nan 4.420 nan 0.000 0.270 257 P C -0.295 177.022 177.300 0.027 0.000 1.223 257 P CA -0.193 62.913 63.100 0.010 0.000 0.785 257 P CB 0.605 32.313 31.700 0.013 0.000 0.923 258 D N 0.130 120.543 120.400 0.022 0.000 2.218 258 D HA -0.136 4.502 4.640 -0.003 0.000 0.204 258 D C 1.706 178.028 176.300 0.037 0.000 0.976 258 D CA 0.723 54.740 54.000 0.030 0.000 0.853 258 D CB -0.409 40.402 40.800 0.017 0.000 0.939 258 D HN 0.122 nan 8.370 nan 0.000 0.481 259 V N 0.038 119.968 119.914 0.027 0.000 2.515 259 V HA -0.183 3.935 4.120 -0.003 0.000 0.250 259 V C 1.905 178.020 176.094 0.036 0.000 1.058 259 V CA 1.262 63.573 62.300 0.018 0.000 1.064 259 V CB -0.081 31.744 31.823 0.004 0.000 0.675 259 V HN 0.090 nan 8.190 nan 0.000 0.461 260 V N 0.158 120.120 119.914 0.081 0.000 2.379 260 V HA -0.190 3.929 4.120 -0.003 0.000 0.245 260 V C 2.427 178.683 176.094 0.270 0.000 1.044 260 V CA 2.194 64.600 62.300 0.177 0.000 1.036 260 V CB -0.508 31.445 31.823 0.218 0.000 0.664 260 V HN 0.500 nan 8.190 nan 0.000 0.453 261 L N -0.019 121.336 121.223 0.221 0.000 2.046 261 L HA -0.217 4.121 4.340 -0.003 0.000 0.208 261 L C 2.598 179.552 176.870 0.140 0.000 1.077 261 L CA 2.099 57.081 54.840 0.236 0.000 0.747 261 L CB -0.622 41.525 42.059 0.148 0.000 0.896 261 L HN 0.457 nan 8.230 nan 0.000 0.432 262 E N 0.759 121.002 120.200 0.071 0.000 2.051 262 E HA -0.283 4.065 4.350 -0.003 0.000 0.192 262 E C 2.375 178.960 176.600 -0.025 0.000 0.991 262 E CA 1.130 57.543 56.400 0.022 0.000 0.799 262 E CB -0.022 29.681 29.700 0.006 0.000 0.748 262 E HN 0.282 nan 8.360 nan 0.000 0.449 263 R N -0.322 120.135 120.500 -0.073 0.000 2.117 263 R HA -0.176 4.162 4.340 -0.003 0.000 0.243 263 R C 1.372 177.450 176.300 -0.371 0.000 1.143 263 R CA 1.777 57.735 56.100 -0.237 0.000 0.968 263 R CB -0.219 29.879 30.300 -0.336 0.000 0.863 263 R HN 0.378 nan 8.270 nan 0.000 0.444 264 H N -1.234 117.820 119.070 -0.026 0.000 2.520 264 H HA 0.161 4.717 4.556 0.000 0.000 0.284 264 H C 0.631 175.923 175.328 -0.061 0.000 1.037 264 H CA 0.604 56.596 56.048 -0.092 0.000 1.168 264 H CB 0.756 30.372 29.762 -0.243 0.000 1.497 264 H HN 0.533 nan 8.280 nan 0.000 0.547 265 G N 1.975 110.792 108.800 0.028 0.000 2.356 265 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.296 265 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.296 265 G C 0.185 175.114 174.900 0.049 0.000 1.022 265 G CA -0.034 45.082 45.100 0.026 0.000 0.961 265 G HN 0.222 nan 8.290 nan 0.000 0.510 266 I N 0.416 121.038 120.570 0.087 0.000 2.529 266 I HA 0.129 4.297 4.170 -0.003 0.000 0.284 266 I C 0.754 176.915 176.117 0.073 0.000 1.082 266 I CA -1.024 60.337 61.300 0.102 0.000 1.406 266 I CB 1.076 39.190 38.000 0.189 0.000 1.405 266 I HN 0.150 nan 8.210 nan 0.000 0.548 267 D N 5.261 125.697 120.400 0.059 0.000 2.380 267 D HA -0.032 4.606 4.640 -0.003 0.000 0.270 267 D C 0.996 177.321 176.300 0.041 0.000 1.363 267 D CA 0.212 54.236 54.000 0.040 0.000 1.057 267 D CB 0.558 41.377 40.800 0.033 0.000 1.096 267 D HN 0.496 nan 8.370 nan 0.000 0.524 268 T N 2.981 117.557 114.554 0.036 0.000 3.025 268 T HA -0.138 4.211 4.350 -0.003 0.000 0.270 268 T C 1.476 176.185 174.700 0.015 0.000 1.126 268 T CA 0.922 63.040 62.100 0.029 0.000 1.105 268 T CB 0.232 69.115 68.868 0.024 0.000 0.884 268 T HN 0.518 nan 8.240 nan 0.000 0.522 269 E N 1.727 121.935 120.200 0.012 0.000 2.014 269 E HA -0.045 4.303 4.350 -0.003 0.000 0.190 269 E C 1.682 178.283 176.600 0.001 0.000 0.980 269 E CA 0.668 57.071 56.400 0.004 0.000 0.807 269 E CB -0.089 29.614 29.700 0.004 0.000 0.770 269 E HN 0.553 nan 8.360 nan 0.000 0.451 270 K N 1.027 121.431 120.400 0.007 0.000 2.878 270 K HA 0.322 4.640 4.320 -0.003 0.000 0.242 270 K C -0.252 176.351 176.600 0.005 0.000 0.985 270 K CA -0.039 56.250 56.287 0.004 0.000 1.168 270 K CB 0.299 32.805 32.500 0.010 0.000 0.993 270 K HN -0.039 nan 8.250 nan 0.000 0.476 271 A N 1.278 124.098 122.820 0.001 0.000 2.401 271 A HA 0.382 4.700 4.320 -0.003 0.000 0.310 271 A C 0.485 178.054 177.584 -0.026 0.000 1.075 271 A CA -0.220 51.814 52.037 -0.005 0.000 0.746 271 A CB 1.105 20.116 19.000 0.019 0.000 1.277 271 A HN 0.499 nan 8.150 nan 0.000 0.425 272 E N -0.040 120.130 120.200 -0.049 0.000 4.924 272 E HA -0.385 3.963 4.350 -0.003 0.000 0.229 272 E C 1.140 177.702 176.600 -0.063 0.000 0.912 272 E CA 1.885 58.250 56.400 -0.058 0.000 1.857 272 E CB -1.183 28.494 29.700 -0.039 0.000 1.787 272 E HN 0.830 nan 8.360 nan 0.000 0.427 273 Q N 0.515 120.285 119.800 -0.050 0.000 2.230 273 Q HA 0.043 4.382 4.340 -0.003 0.000 0.202 273 Q C 2.261 178.219 176.000 -0.070 0.000 0.963 273 Q CA 1.375 57.147 55.803 -0.050 0.000 0.866 273 Q CB 0.039 28.758 28.738 -0.033 0.000 0.931 273 Q HN 0.644 nan 8.270 nan 0.000 0.452 274 I N 0.101 120.626 120.570 -0.074 0.000 2.406 274 I HA -0.139 4.029 4.170 -0.003 0.000 0.249 274 I C 2.189 178.211 176.117 -0.159 0.000 1.122 274 I CA 0.724 61.964 61.300 -0.100 0.000 1.431 274 I CB -0.194 37.760 38.000 -0.078 0.000 1.087 274 I HN 0.225 nan 8.210 nan 0.000 0.424 275 A N 0.277 123.009 122.820 -0.147 0.000 2.019 275 A HA -0.192 4.127 4.320 -0.003 0.000 0.219 275 A C 2.098 179.580 177.584 -0.170 0.000 1.164 275 A CA 1.460 53.391 52.037 -0.176 0.000 0.644 275 A CB -0.420 18.503 19.000 -0.129 0.000 0.805 275 A HN 0.437 nan 8.150 nan 0.000 0.449 276 E N -0.535 119.584 120.200 -0.136 0.000 2.170 276 E HA 0.073 4.421 4.350 -0.003 0.000 0.191 276 E C 2.241 178.747 176.600 -0.157 0.000 0.981 276 E CA 0.592 56.918 56.400 -0.124 0.000 0.830 276 E CB -0.149 29.498 29.700 -0.087 0.000 0.775 276 E HN 0.609 nan 8.360 nan 0.000 0.470 277 A N 1.202 123.916 122.820 -0.176 0.000 1.898 277 A HA -0.041 4.278 4.320 -0.003 0.000 0.216 277 A C 1.336 178.705 177.584 -0.358 0.000 1.181 277 A CA 0.633 52.542 52.037 -0.214 0.000 0.620 277 A CB -0.274 18.623 19.000 -0.172 0.000 0.819 277 A HN 0.062 nan 8.150 nan 0.000 0.442 278 I N -1.989 118.343 120.570 -0.398 0.000 2.886 278 I HA 0.431 4.600 4.170 -0.003 0.000 0.299 278 I C 1.730 177.632 176.117 -0.357 0.000 1.044 278 I CA 0.604 61.574 61.300 -0.551 0.000 1.310 278 I CB 0.829 38.454 38.000 -0.625 0.000 1.441 278 I HN 0.469 nan 8.210 nan 0.000 0.578 279 G N 2.978 111.610 108.800 -0.280 0.000 2.328 279 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.256 279 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.256 279 G C 1.067 175.890 174.900 -0.130 0.000 1.014 279 G CA 0.591 45.608 45.100 -0.137 0.000 0.620 279 G HN 0.654 nan 8.290 nan 0.000 0.530 280 K N 0.381 120.660 120.400 -0.202 0.000 2.353 280 K HA 0.394 4.712 4.320 -0.003 0.000 0.195 280 K C 1.885 178.376 176.600 -0.181 0.000 1.031 280 K CA 0.876 57.070 56.287 -0.156 0.000 1.079 280 K CB -0.030 32.377 32.500 -0.155 0.000 0.857 280 K HN 1.291 nan 8.250 nan 0.000 0.535 281 G N 2.146 110.749 108.800 -0.329 0.000 2.162 281 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.260 281 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.260 281 G C -0.198 174.453 174.900 -0.414 0.000 0.976 281 G CA 0.518 45.426 45.100 -0.320 0.000 0.655 281 G HN 0.426 nan 8.290 nan 0.000 0.533 282 D N 0.016 120.135 120.400 -0.467 0.000 2.564 282 D HA 0.522 5.160 4.640 -0.003 0.000 0.226 282 D C 1.231 177.337 176.300 -0.324 0.000 1.149 282 D CA -1.009 52.836 54.000 -0.258 0.000 0.994 282 D CB -0.601 40.108 40.800 -0.151 0.000 1.029 282 D HN 0.147 nan 8.370 nan 0.000 0.517 283 F N 0.674 120.639 119.950 0.025 0.000 2.407 283 F HA 0.155 4.680 4.527 -0.003 0.000 0.299 283 F C 2.521 178.341 175.800 0.033 0.000 1.097 283 F CA 0.468 58.493 58.000 0.043 0.000 1.422 283 F CB -0.190 38.865 39.000 0.091 0.000 1.067 283 F HN 0.411 nan 8.300 nan 0.000 0.539 284 G N 0.035 108.934 108.800 0.165 0.000 2.422 284 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.218 284 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.218 284 G C 1.769 176.702 174.900 0.055 0.000 1.146 284 G CA 1.486 46.648 45.100 0.104 0.000 0.769 284 G HN 0.409 nan 8.290 nan 0.000 0.547 285 T N -1.246 113.319 114.554 0.018 0.000 3.014 285 T HA 0.358 4.706 4.350 -0.003 0.000 0.263 285 T C 2.553 177.250 174.700 -0.005 0.000 1.078 285 T CA 1.353 63.451 62.100 -0.003 0.000 1.135 285 T CB -0.145 68.706 68.868 -0.028 0.000 0.895 285 T HN 0.284 nan 8.240 nan 0.000 0.480 286 A N 2.089 124.902 122.820 -0.012 0.000 1.865 286 A HA 0.079 4.398 4.320 -0.003 0.000 0.217 286 A C 2.377 179.984 177.584 0.039 0.000 1.191 286 A CA 1.526 53.556 52.037 -0.011 0.000 0.623 286 A CB -0.944 18.043 19.000 -0.022 0.000 0.826 286 A HN 0.562 nan 8.150 nan 0.000 0.444 287 I N -0.301 120.316 120.570 0.079 0.000 2.226 287 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 287 I C 2.656 178.806 176.117 0.054 0.000 1.100 287 I CA 1.146 62.495 61.300 0.082 0.000 1.374 287 I CB -0.663 37.394 38.000 0.096 0.000 1.057 287 I HN 0.425 nan 8.210 nan 0.000 0.413 288 G N 0.903 109.728 108.800 0.042 0.000 2.448 288 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.219 288 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.219 288 G C 1.669 176.583 174.900 0.024 0.000 1.127 288 G CA 0.394 45.511 45.100 0.030 0.000 0.766 288 G HN 0.301 nan 8.290 nan 0.000 0.552 289 L N 0.604 121.840 121.223 0.021 0.000 2.313 289 L HA 0.104 4.443 4.340 -0.003 0.000 0.214 289 L C 0.836 177.724 176.870 0.029 0.000 1.119 289 L CA -0.293 54.557 54.840 0.017 0.000 0.809 289 L CB -0.157 41.904 42.059 0.003 0.000 0.933 289 L HN -0.078 nan 8.230 nan 0.000 0.449 290 V N 2.315 122.253 119.914 0.040 0.000 2.458 290 V HA -0.068 4.050 4.120 -0.003 0.000 0.287 290 V C 0.077 176.199 176.094 0.048 0.000 1.009 290 V CA -0.033 62.300 62.300 0.055 0.000 1.091 290 V CB 0.075 31.939 31.823 0.069 0.000 0.960 290 V HN 0.347 nan 8.190 nan 0.000 0.476 291 D N 3.158 123.587 120.400 0.049 0.000 2.569 291 D HA 0.249 4.887 4.640 -0.003 0.000 0.266 291 D C 0.833 177.151 176.300 0.029 0.000 1.164 291 D CA -0.773 53.247 54.000 0.035 0.000 1.071 291 D CB 0.750 41.568 40.800 0.029 0.000 1.183 291 D HN 0.395 nan 8.370 nan 0.000 0.613 292 E N -0.747 119.463 120.200 0.016 0.000 2.153 292 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 292 E C 0.910 177.505 176.600 -0.008 0.000 0.988 292 E CA 1.062 57.465 56.400 0.005 0.000 0.811 292 E CB -0.035 29.666 29.700 0.001 0.000 0.746 292 E HN 0.441 nan 8.360 nan 0.000 0.466 293 D N 0.472 120.868 120.400 -0.006 0.000 2.149 293 D HA -0.101 4.537 4.640 -0.003 0.000 0.201 293 D C 1.946 178.204 176.300 -0.070 0.000 0.972 293 D CA 0.969 54.951 54.000 -0.029 0.000 0.835 293 D CB -0.088 40.706 40.800 -0.009 0.000 0.966 293 D HN 0.221 nan 8.370 nan 0.000 0.476 294 M N 0.093 119.693 119.600 0.000 0.000 2.132 294 M HA -0.048 4.430 4.480 -0.003 0.000 0.263 294 M C 2.307 178.627 176.300 0.034 0.000 1.065 294 M CA 0.987 56.329 55.300 0.070 0.000 1.122 294 M CB -0.092 32.630 32.600 0.203 0.000 1.365 294 M HN -0.056 nan 8.290 nan 0.000 0.411 295 I N -0.094 120.492 120.570 0.027 0.000 2.286 295 I HA -0.243 3.925 4.170 -0.003 0.000 0.248 295 I C 2.480 178.568 176.117 -0.049 0.000 1.115 295 I CA 1.131 62.443 61.300 0.019 0.000 1.392 295 I CB -0.342 37.669 38.000 0.018 0.000 1.065 295 I HN 0.270 nan 8.210 nan 0.000 0.418 296 E N 1.324 121.471 120.200 -0.088 0.000 2.106 296 E HA -0.158 4.191 4.350 -0.003 0.000 0.192 296 E C 2.056 178.525 176.600 -0.217 0.000 0.984 296 E CA 1.558 57.892 56.400 -0.110 0.000 0.806 296 E CB -0.073 29.579 29.700 -0.080 0.000 0.750 296 E HN 0.423 nan 8.360 nan 0.000 0.458 297 A N -0.864 121.693 122.820 -0.438 0.000 1.930 297 A HA 0.032 4.350 4.320 -0.003 0.000 0.215 297 A C 1.447 178.432 177.584 -0.998 0.000 1.176 297 A CA 0.844 52.304 52.037 -0.960 0.000 0.632 297 A CB -0.310 17.733 19.000 -1.596 0.000 0.819 297 A HN 0.312 nan 8.150 nan 0.000 0.445 298 F N 0.019 119.866 119.950 -0.172 0.000 2.668 298 F HA 0.292 4.813 4.527 -0.009 0.000 0.301 298 F C 0.745 176.530 175.800 -0.025 0.000 1.106 298 F CA 0.269 58.206 58.000 -0.105 0.000 1.289 298 F CB 0.551 39.506 39.000 -0.075 0.000 1.006 298 F HN 0.215 nan 8.300 nan 0.000 0.535 299 S N -0.367 115.381 115.700 0.080 0.000 2.615 299 S HA 0.646 5.115 4.470 -0.003 0.000 0.269 299 S C -1.179 173.428 174.600 0.011 0.000 1.161 299 S CA -0.820 57.425 58.200 0.075 0.000 0.817 299 S CB 1.659 64.899 63.200 0.065 0.000 1.131 299 S HN 0.080 nan 8.310 nan 0.000 0.467 300 I N 1.693 122.248 120.570 -0.025 0.000 2.390 300 I HA 0.674 4.842 4.170 -0.003 0.000 0.283 300 I C -0.065 175.872 176.117 -0.299 0.000 1.016 300 I CA -0.446 60.770 61.300 -0.139 0.000 1.151 300 I CB 1.070 38.992 38.000 -0.132 0.000 1.293 300 I HN 0.933 nan 8.210 nan 0.000 0.458 301 A N 4.668 127.369 122.820 -0.199 0.000 2.449 301 A HA 1.010 5.328 4.320 -0.003 0.000 0.302 301 A C -0.154 177.350 177.584 -0.134 0.000 1.048 301 A CA -0.155 51.771 52.037 -0.186 0.000 0.708 301 A CB 1.889 20.836 19.000 -0.089 0.000 1.274 301 A HN 0.886 nan 8.150 nan 0.000 0.410 302 G N 1.096 109.824 108.800 -0.121 0.000 2.320 302 G HA2 0.469 4.427 3.960 -0.003 0.000 0.274 302 G HA3 0.469 4.427 3.960 -0.003 0.000 0.274 302 G C -1.322 173.548 174.900 -0.050 0.000 1.324 302 G CA -0.007 45.053 45.100 -0.068 0.000 0.957 302 G HN 1.334 nan 8.290 nan 0.000 0.481 303 D N -0.102 120.283 120.400 -0.024 0.000 2.411 303 D HA 0.530 5.168 4.640 -0.003 0.000 0.251 303 D C -1.612 174.692 176.300 0.006 0.000 1.201 303 D CA -1.496 52.503 54.000 -0.002 0.000 0.996 303 D CB 0.316 41.119 40.800 0.005 0.000 1.101 303 D HN 0.152 nan 8.370 nan 0.000 0.504 304 P HA -0.150 nan 4.420 nan 0.000 0.216 304 P C 0.514 177.832 177.300 0.031 0.000 1.150 304 P CA 1.453 64.588 63.100 0.059 0.000 0.843 304 P CB 0.102 31.851 31.700 0.081 0.000 0.787 305 D N -1.866 118.535 120.400 0.002 0.000 2.117 305 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 305 D C 1.860 178.147 176.300 -0.021 0.000 0.987 305 D CA 1.373 55.355 54.000 -0.031 0.000 0.829 305 D CB -0.591 40.191 40.800 -0.030 0.000 0.961 305 D HN 0.083 nan 8.370 nan 0.000 0.460 306 T N -0.583 113.963 114.554 -0.014 0.000 2.746 306 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 306 T C 2.095 176.789 174.700 -0.010 0.000 1.039 306 T CA 0.736 62.826 62.100 -0.017 0.000 1.142 306 T CB -0.345 68.506 68.868 -0.028 0.000 0.866 306 T HN -0.036 nan 8.240 nan 0.000 0.444 307 V N 1.151 121.057 119.914 -0.013 0.000 2.343 307 V HA -0.142 3.976 4.120 -0.003 0.000 0.247 307 V C 2.651 178.815 176.094 0.118 0.000 1.051 307 V CA 1.274 63.572 62.300 -0.002 0.000 1.036 307 V CB -0.645 31.162 31.823 -0.026 0.000 0.654 307 V HN 0.302 nan 8.190 nan 0.000 0.451 308 V N 0.170 120.172 119.914 0.146 0.000 2.343 308 V HA -0.270 3.848 4.120 -0.003 0.000 0.247 308 V C 2.300 178.524 176.094 0.217 0.000 1.051 308 V CA 2.249 64.702 62.300 0.254 0.000 1.036 308 V CB -0.689 31.141 31.823 0.012 0.000 0.654 308 V HN 0.568 nan 8.190 nan 0.000 0.451 309 D N -0.046 120.403 120.400 0.081 0.000 2.123 309 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 309 D C 2.265 178.613 176.300 0.080 0.000 0.992 309 D CA 1.291 55.328 54.000 0.061 0.000 0.833 309 D CB -0.197 40.613 40.800 0.017 0.000 0.954 309 D HN 0.439 nan 8.370 nan 0.000 0.455 310 K N 0.126 120.565 120.400 0.065 0.000 2.057 310 K HA -0.019 4.299 4.320 -0.003 0.000 0.206 310 K C 2.311 178.948 176.600 0.062 0.000 1.050 310 K CA 0.580 56.895 56.287 0.048 0.000 0.935 310 K CB -0.013 32.495 32.500 0.014 0.000 0.715 310 K HN 0.161 nan 8.250 nan 0.000 0.439 311 I N 1.412 122.041 120.570 0.097 0.000 2.286 311 I HA -0.258 3.911 4.170 -0.003 0.000 0.248 311 I C 2.025 178.170 176.117 0.045 0.000 1.115 311 I CA 1.313 62.620 61.300 0.011 0.000 1.392 311 I CB -0.272 37.670 38.000 -0.096 0.000 1.065 311 I HN 0.210 nan 8.210 nan 0.000 0.418 312 E N 0.625 120.965 120.200 0.232 0.000 2.097 312 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 312 E C 2.057 178.715 176.600 0.097 0.000 1.000 312 E CA 1.164 57.704 56.400 0.233 0.000 0.804 312 E CB -0.082 29.741 29.700 0.206 0.000 0.740 312 E HN 0.436 nan 8.360 nan 0.000 0.454 313 E N 0.612 120.852 120.200 0.066 0.000 2.106 313 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 313 E C 2.266 178.875 176.600 0.016 0.000 0.984 313 E CA 0.579 57.004 56.400 0.041 0.000 0.806 313 E CB -0.153 29.572 29.700 0.042 0.000 0.750 313 E HN 0.328 nan 8.360 nan 0.000 0.458 314 L N 0.438 121.651 121.223 -0.017 0.000 2.046 314 L HA -0.150 4.189 4.340 -0.003 0.000 0.208 314 L C 2.537 179.322 176.870 -0.142 0.000 1.077 314 L CA 0.813 55.596 54.840 -0.096 0.000 0.747 314 L CB -0.436 41.521 42.059 -0.169 0.000 0.896 314 L HN 0.111 nan 8.230 nan 0.000 0.432 315 L N -0.398 120.758 121.223 -0.113 0.000 2.083 315 L HA -0.230 4.108 4.340 -0.003 0.000 0.209 315 L C 2.538 179.383 176.870 -0.041 0.000 1.083 315 L CA 1.400 56.181 54.840 -0.099 0.000 0.752 315 L CB -0.605 41.427 42.059 -0.044 0.000 0.899 315 L HN 0.258 nan 8.230 nan 0.000 0.433 316 K N 0.370 120.767 120.400 -0.004 0.000 2.209 316 K HA -0.090 4.228 4.320 -0.003 0.000 0.204 316 K C 1.922 178.529 176.600 0.012 0.000 1.048 316 K CA 1.238 57.533 56.287 0.013 0.000 0.940 316 K CB -0.168 32.349 32.500 0.027 0.000 0.729 316 K HN 0.271 nan 8.250 nan 0.000 0.451 317 A N 0.259 123.085 122.820 0.010 0.000 2.238 317 A HA 0.209 4.528 4.320 -0.003 0.000 0.208 317 A C 1.353 178.961 177.584 0.041 0.000 1.177 317 A CA 0.835 52.902 52.037 0.049 0.000 0.804 317 A CB -0.184 18.882 19.000 0.111 0.000 0.823 317 A HN 0.419 nan 8.150 nan 0.000 0.482 318 G N -1.916 106.869 108.800 -0.025 0.000 2.184 318 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.206 318 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.206 318 G C 0.181 175.008 174.900 -0.121 0.000 0.995 318 G CA -0.060 45.019 45.100 -0.035 0.000 0.651 318 G HN 0.662 nan 8.290 nan 0.000 0.511 319 V N 1.947 121.699 119.914 -0.269 0.000 2.655 319 V HA 0.453 4.572 4.120 -0.003 0.000 0.300 319 V C 1.685 177.622 176.094 -0.261 0.000 1.044 319 V CA 1.494 63.550 62.300 -0.408 0.000 1.095 319 V CB 1.308 32.746 31.823 -0.641 0.000 0.952 319 V HN 0.760 nan 8.190 nan 0.000 0.485 320 T N 0.452 114.874 114.554 -0.220 0.000 2.958 320 T HA 0.183 4.531 4.350 -0.003 0.000 0.256 320 T C 0.364 174.938 174.700 -0.209 0.000 0.983 320 T CA -0.080 61.917 62.100 -0.171 0.000 0.924 320 T CB 0.246 69.061 68.868 -0.088 0.000 1.136 320 T HN 0.551 nan 8.240 nan 0.000 0.506 321 Q N 1.433 121.096 119.800 -0.228 0.000 2.309 321 Q HA 0.582 4.920 4.340 -0.003 0.000 0.270 321 Q C -1.859 173.966 176.000 -0.292 0.000 1.023 321 Q CA -0.637 55.017 55.803 -0.247 0.000 0.758 321 Q CB 2.200 30.834 28.738 -0.172 0.000 1.247 321 Q HN 0.171 nan 8.270 nan 0.000 0.455 322 V N 4.803 124.440 119.914 -0.462 0.000 2.348 322 V HA 0.262 4.381 4.120 -0.003 0.000 0.270 322 V C -0.240 175.759 176.094 -0.158 0.000 1.037 322 V CA -0.516 61.565 62.300 -0.364 0.000 0.872 322 V CB 1.363 32.844 31.823 -0.570 0.000 1.002 322 V HN 0.591 nan 8.190 nan 0.000 0.464 323 V N 6.403 126.312 119.914 -0.007 0.000 2.364 323 V HA 0.265 4.384 4.120 -0.003 0.000 0.272 323 V C 0.222 176.313 176.094 -0.005 0.000 1.036 323 V CA -0.566 61.777 62.300 0.071 0.000 0.880 323 V CB 1.615 33.516 31.823 0.130 0.000 0.991 323 V HN 0.596 nan 8.190 nan 0.000 0.460 324 V N 5.541 125.422 119.914 -0.055 0.000 2.439 324 V HA 0.564 4.683 4.120 -0.003 0.000 0.271 324 V C 0.948 176.979 176.094 -0.106 0.000 1.040 324 V CA 0.505 62.642 62.300 -0.272 0.000 1.002 324 V CB 0.737 32.310 31.823 -0.416 0.000 1.000 324 V HN 0.979 nan 8.190 nan 0.000 0.477 325 G N 2.952 111.743 108.800 -0.016 0.000 2.788 325 G HA2 0.483 4.441 3.960 -0.003 0.000 0.293 325 G HA3 0.483 4.441 3.960 -0.003 0.000 0.293 325 G C -0.235 174.692 174.900 0.046 0.000 1.305 325 G CA -0.605 44.476 45.100 -0.031 0.000 1.005 325 G HN 0.633 nan 8.290 nan 0.000 0.496 326 S N 0.524 116.226 115.700 0.004 0.000 2.599 326 S HA 0.057 4.525 4.470 -0.003 0.000 0.303 326 S C -0.617 174.021 174.600 0.063 0.000 1.267 326 S CA -0.081 58.129 58.200 0.016 0.000 1.055 326 S CB 0.840 64.023 63.200 -0.028 0.000 0.790 326 S HN 0.399 nan 8.310 nan 0.000 0.500 327 P HA 0.115 nan 4.420 nan 0.000 0.240 327 P C 1.169 178.514 177.300 0.075 0.000 1.190 327 P CA 0.538 63.668 63.100 0.051 0.000 0.781 327 P CB -0.175 31.552 31.700 0.045 0.000 0.931 328 I N -3.288 117.371 120.570 0.148 0.000 4.351 328 I HA -0.305 3.864 4.170 -0.003 0.000 0.070 328 I C 0.886 177.150 176.117 0.245 0.000 0.576 328 I CA 1.546 62.966 61.300 0.201 0.000 1.120 328 I CB -1.965 36.073 38.000 0.063 0.000 0.998 328 I HN 0.352 nan 8.210 nan 0.000 0.169 329 G N -1.369 107.513 108.800 0.137 0.000 2.338 329 G HA2 0.441 4.399 3.960 -0.003 0.000 0.295 329 G HA3 0.441 4.399 3.960 -0.003 0.000 0.295 329 G C -2.836 172.103 174.900 0.065 0.000 1.461 329 G CA -0.103 45.063 45.100 0.110 0.000 0.817 329 G HN -0.181 nan 8.290 nan 0.000 0.556 330 P HA -0.025 nan 4.420 nan 0.000 0.216 330 P C 0.067 177.385 177.300 0.030 0.000 1.150 330 P CA 1.411 64.531 63.100 0.034 0.000 0.843 330 P CB 0.364 32.082 31.700 0.030 0.000 0.787 331 D N -1.569 118.852 120.400 0.035 0.000 2.462 331 D HA 0.088 4.726 4.640 -0.003 0.000 0.245 331 D C 0.661 176.981 176.300 0.033 0.000 1.122 331 D CA -0.408 53.609 54.000 0.029 0.000 0.864 331 D CB 0.984 41.802 40.800 0.029 0.000 1.098 331 D HN -0.142 nan 8.370 nan 0.000 0.541 332 K N 2.232 122.645 120.400 0.022 0.000 2.032 332 K HA -0.206 4.112 4.320 -0.003 0.000 0.209 332 K C 1.581 178.178 176.600 -0.007 0.000 1.048 332 K CA 1.295 57.587 56.287 0.009 0.000 0.927 332 K CB 0.233 32.727 32.500 -0.010 0.000 0.712 332 K HN 0.528 nan 8.250 nan 0.000 0.441 333 E N 1.474 121.674 120.200 0.001 0.000 2.051 333 E HA -0.204 4.145 4.350 -0.003 0.000 0.192 333 E C 1.693 178.296 176.600 0.004 0.000 0.991 333 E CA 1.399 57.793 56.400 -0.011 0.000 0.799 333 E CB 0.163 29.887 29.700 0.040 0.000 0.748 333 E HN 0.171 nan 8.360 nan 0.000 0.449 334 K N 0.115 120.530 120.400 0.026 0.000 2.147 334 K HA -0.085 4.233 4.320 -0.003 0.000 0.205 334 K C 2.093 178.724 176.600 0.052 0.000 1.049 334 K CA 0.977 57.286 56.287 0.035 0.000 0.936 334 K CB -0.083 32.439 32.500 0.037 0.000 0.722 334 K HN 0.161 nan 8.250 nan 0.000 0.446 335 A N 1.402 124.259 122.820 0.061 0.000 1.873 335 A HA -0.132 4.187 4.320 -0.003 0.000 0.215 335 A C 2.116 179.773 177.584 0.121 0.000 1.186 335 A CA 1.218 53.320 52.037 0.109 0.000 0.616 335 A CB -0.547 18.529 19.000 0.127 0.000 0.823 335 A HN 0.161 nan 8.150 nan 0.000 0.442 336 I N -0.315 120.283 120.570 0.048 0.000 2.208 336 I HA -0.279 3.890 4.170 -0.003 0.000 0.245 336 I C 2.482 178.663 176.117 0.108 0.000 1.097 336 I CA 1.676 62.991 61.300 0.026 0.000 1.363 336 I CB -0.423 37.468 38.000 -0.182 0.000 1.051 336 I HN 0.434 nan 8.210 nan 0.000 0.413 337 E N 0.328 120.562 120.200 0.056 0.000 2.106 337 E HA -0.235 4.113 4.350 -0.003 0.000 0.192 337 E C 2.098 178.740 176.600 0.071 0.000 0.984 337 E CA 0.944 57.378 56.400 0.056 0.000 0.806 337 E CB -0.109 29.609 29.700 0.030 0.000 0.750 337 E HN 0.271 nan 8.360 nan 0.000 0.458 338 L N 0.659 121.934 121.223 0.086 0.000 2.093 338 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 338 L C 2.163 179.097 176.870 0.107 0.000 1.085 338 L CA 1.289 56.184 54.840 0.091 0.000 0.755 338 L CB -0.275 41.844 42.059 0.101 0.000 0.904 338 L HN -0.050 nan 8.230 nan 0.000 0.435 339 V N -0.251 119.754 119.914 0.151 0.000 2.295 339 V HA -0.200 3.918 4.120 -0.003 0.000 0.246 339 V C 2.573 178.644 176.094 -0.039 0.000 1.049 339 V CA 1.788 64.150 62.300 0.103 0.000 1.024 339 V CB -1.526 30.404 31.823 0.179 0.000 0.648 339 V HN 0.600 nan 8.190 nan 0.000 0.447 340 G N -1.331 107.490 108.800 0.036 0.000 2.408 340 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.217 340 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.217 340 G C 1.528 176.398 174.900 -0.049 0.000 1.150 340 G CA 0.458 45.540 45.100 -0.031 0.000 0.776 340 G HN 0.457 nan 8.290 nan 0.000 0.542 341 Q N -0.029 119.766 119.800 -0.010 0.000 2.204 341 Q HA 0.058 4.396 4.340 -0.003 0.000 0.198 341 Q C 1.713 177.699 176.000 -0.023 0.000 0.946 341 Q CA 0.894 56.686 55.803 -0.018 0.000 0.859 341 Q CB 0.304 29.045 28.738 0.005 0.000 0.946 341 Q HN 0.626 nan 8.270 nan 0.000 0.474 342 E N -0.621 119.591 120.200 0.020 0.000 2.601 342 E HA 0.125 4.473 4.350 -0.003 0.000 0.219 342 E C 1.066 177.783 176.600 0.196 0.000 0.964 342 E CA -0.008 56.439 56.400 0.078 0.000 1.050 342 E CB 1.235 30.996 29.700 0.102 0.000 1.068 342 E HN -0.031 nan 8.360 nan 0.000 0.496 343 V N 0.240 120.227 119.914 0.122 0.000 3.134 343 V HA 0.015 4.133 4.120 -0.003 0.000 0.222 343 V C 1.981 178.167 176.094 0.152 0.000 1.247 343 V CA 0.146 62.583 62.300 0.228 0.000 1.281 343 V CB -0.013 31.908 31.823 0.162 0.000 1.169 343 V HN 0.135 nan 8.190 nan 0.000 0.512 344 I N 1.230 121.654 120.570 -0.242 0.000 2.194 344 I HA -0.190 3.978 4.170 -0.003 0.000 0.246 344 I C -0.493 175.601 176.117 -0.038 0.000 1.093 344 I CA 1.975 63.066 61.300 -0.347 0.000 1.355 344 I CB -1.336 36.299 38.000 -0.608 0.000 1.046 344 I HN 0.354 nan 8.210 nan 0.000 0.413 345 P HA -0.169 nan 4.420 nan 0.000 0.221 345 P C 1.310 178.474 177.300 -0.226 0.000 1.145 345 P CA 1.361 64.356 63.100 -0.175 0.000 0.795 345 P CB -0.175 31.372 31.700 -0.256 0.000 0.775 346 H N -3.009 115.987 119.070 -0.124 0.000 2.547 346 H HA 0.131 4.685 4.556 -0.002 0.000 0.272 346 H C 1.005 175.999 175.328 -0.557 0.000 0.989 346 H CA 0.995 56.825 56.048 -0.364 0.000 1.214 346 H CB -0.089 29.348 29.762 -0.542 0.000 1.389 346 H HN 0.297 nan 8.280 nan 0.000 0.577 347 F N -0.087 119.951 119.950 0.146 0.000 2.789 347 F HA 0.135 4.660 4.527 -0.003 0.000 0.320 347 F C 1.099 176.967 175.800 0.113 0.000 1.079 347 F CA -0.428 57.667 58.000 0.158 0.000 1.205 347 F CB 0.670 39.836 39.000 0.275 0.000 1.046 347 F HN -0.178 nan 8.300 nan 0.000 0.586 348 K N 0.000 120.524 120.400 0.207 0.000 2.780 348 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 348 K CA 0.000 56.360 56.287 0.121 0.000 0.838 348 K CB 0.000 32.532 32.500 0.054 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543