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 2dt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.894 175.900 -0.009 0.000 1.272 1 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 2 K N 2.811 123.292 120.400 0.135 0.000 2.110 2 K HA 0.698 5.022 4.320 0.007 0.000 0.263 2 K C -1.158 175.446 176.600 0.007 0.000 0.975 2 K CA -0.785 55.515 56.287 0.023 0.000 0.895 2 K CB 1.564 33.953 32.500 -0.184 0.000 1.060 2 K HN 0.547 nan 8.250 nan 0.000 0.448 3 L N 4.659 125.894 121.223 0.020 0.000 2.401 3 L HA 0.384 4.728 4.340 0.007 0.000 0.263 3 L C -1.457 175.409 176.870 -0.007 0.000 1.004 3 L CA -0.796 54.048 54.840 0.006 0.000 0.881 3 L CB 0.798 42.870 42.059 0.021 0.000 1.219 3 L HN 0.567 nan 8.230 nan 0.000 0.441 4 I N 3.510 124.037 120.570 -0.071 0.000 2.304 4 I HA 0.231 4.405 4.170 0.007 0.000 0.291 4 I C -0.296 175.826 176.117 0.008 0.000 1.018 4 I CA 0.121 61.374 61.300 -0.079 0.000 1.260 4 I CB 0.982 38.858 38.000 -0.208 0.000 1.390 4 I HN 0.449 nan 8.210 nan 0.000 0.475 5 c N 6.182 124.769 118.600 -0.022 0.000 2.319 5 c HA 0.468 5.042 4.570 0.007 0.000 0.323 5 c C -0.176 173.881 174.090 -0.055 0.000 1.277 5 c CA -1.050 55.280 56.329 0.001 0.000 1.517 5 c CB -0.199 42.283 42.510 -0.048 0.000 2.206 5 c HN 0.503 nan 8.230 nan 0.000 0.486 6 Y N 1.551 121.841 120.300 -0.018 0.000 2.309 6 Y HA 0.413 4.967 4.550 0.007 0.000 0.327 6 Y C 0.036 175.740 175.900 -0.326 0.000 1.172 6 Y CA 0.236 58.250 58.100 -0.142 0.000 1.280 6 Y CB 0.530 38.875 38.460 -0.191 0.000 1.234 6 Y HN 0.718 nan 8.280 nan 0.000 0.512 7 Y N 2.725 122.834 120.300 -0.319 0.000 2.391 7 Y HA 0.466 5.020 4.550 0.007 0.000 0.341 7 Y C -0.527 174.926 175.900 -0.744 0.000 0.965 7 Y CA -1.127 56.685 58.100 -0.480 0.000 1.067 7 Y CB 1.313 39.574 38.460 -0.333 0.000 1.199 7 Y HN 0.641 nan 8.280 nan 0.000 0.450 8 T N 1.646 115.070 114.554 -1.884 0.000 2.829 8 T HA 0.264 4.618 4.350 0.007 0.000 0.282 8 T C 0.935 174.494 174.700 -1.900 0.000 0.990 8 T CA -0.278 60.649 62.100 -1.955 0.000 1.028 8 T CB 1.686 69.108 68.868 -2.410 0.000 0.951 8 T HN 0.742 nan 8.240 nan 0.000 0.460 9 S N 1.349 116.291 115.700 -1.263 0.000 2.368 9 S HA -0.141 4.333 4.470 0.007 0.000 0.226 9 S C 1.352 175.710 174.600 -0.404 0.000 1.044 9 S CA 2.221 60.076 58.200 -0.576 0.000 1.062 9 S CB -0.571 62.588 63.200 -0.069 0.000 0.931 9 S HN 0.996 nan 8.310 nan 0.000 0.440 10 W N 1.897 123.040 121.300 -0.261 0.000 3.077 10 W HA 0.239 4.903 4.660 0.007 0.000 0.245 10 W C 1.490 177.914 176.519 -0.159 0.000 1.316 10 W CA 0.487 57.797 57.345 -0.059 0.000 1.537 10 W CB -0.907 28.620 29.460 0.112 0.000 1.131 10 W HN 0.246 nan 8.180 nan 0.000 0.695 11 S N 0.449 115.746 115.700 -0.672 0.000 2.603 11 S HA -0.154 4.320 4.470 0.007 0.000 0.220 11 S C 1.681 176.028 174.600 -0.421 0.000 0.967 11 S CA 0.670 58.570 58.200 -0.501 0.000 0.920 11 S CB -0.633 62.139 63.200 -0.713 0.000 0.773 11 S HN 0.703 nan 8.310 nan 0.000 0.529 12 Q N -0.001 119.422 119.800 -0.627 0.000 2.245 12 Q HA -0.015 4.330 4.340 0.007 0.000 0.201 12 Q C 1.016 176.795 176.000 -0.368 0.000 0.955 12 Q CA 0.918 56.206 55.803 -0.859 0.000 0.870 12 Q CB -0.760 27.261 28.738 -1.196 0.000 0.945 12 Q HN 0.623 nan 8.270 nan 0.000 0.461 13 Y N 1.284 121.608 120.300 0.040 0.000 2.544 13 Y HA 0.192 4.746 4.550 0.007 0.000 0.286 13 Y C 0.576 176.575 175.900 0.165 0.000 1.141 13 Y CA -0.312 57.879 58.100 0.152 0.000 1.299 13 Y CB -0.004 38.569 38.460 0.189 0.000 1.030 13 Y HN -0.028 nan 8.280 nan 0.000 0.543 14 R N 2.136 122.793 120.500 0.262 0.000 2.679 14 R HA 0.080 4.424 4.340 0.007 0.000 0.268 14 R C 0.250 176.727 176.300 0.295 0.000 1.044 14 R CA -0.142 56.126 56.100 0.281 0.000 1.105 14 R CB 0.253 30.713 30.300 0.267 0.000 0.989 14 R HN 0.366 nan 8.270 nan 0.000 0.447 15 E N 1.007 121.402 120.200 0.325 0.000 2.349 15 E HA 0.394 4.748 4.350 0.007 0.000 0.265 15 E C 0.772 177.604 176.600 0.386 0.000 1.064 15 E CA -0.392 56.192 56.400 0.307 0.000 0.886 15 E CB 0.705 30.542 29.700 0.228 0.000 1.036 15 E HN 0.681 nan 8.360 nan 0.000 0.413 16 G N 2.674 111.649 108.800 0.291 0.000 2.611 16 G HA2 -0.399 3.565 3.960 0.007 0.000 0.301 16 G HA3 -0.399 3.565 3.960 0.007 0.000 0.301 16 G C 0.435 175.456 174.900 0.202 0.000 1.233 16 G CA 0.397 45.660 45.100 0.272 0.000 0.993 16 G HN 0.765 nan 8.290 nan 0.000 0.553 17 D N 1.545 122.020 120.400 0.125 0.000 2.310 17 D HA -0.025 4.619 4.640 0.007 0.000 0.212 17 D C 2.433 178.609 176.300 -0.207 0.000 0.965 17 D CA 1.493 55.446 54.000 -0.079 0.000 0.879 17 D CB -0.662 40.062 40.800 -0.126 0.000 0.921 17 D HN 0.618 nan 8.370 nan 0.000 0.510 18 G N 0.817 109.494 108.800 -0.205 0.000 2.422 18 G HA2 -0.199 3.765 3.960 0.007 0.000 0.218 18 G HA3 -0.199 3.765 3.960 0.007 0.000 0.218 18 G C 0.945 175.975 174.900 0.216 0.000 1.146 18 G CA 0.247 45.308 45.100 -0.064 0.000 0.769 18 G HN 0.235 nan 8.290 nan 0.000 0.547 19 S N -0.739 115.095 115.700 0.223 0.000 2.546 19 S HA 0.222 4.696 4.470 0.007 0.000 0.290 19 S C -0.225 174.502 174.600 0.212 0.000 1.290 19 S CA -0.261 58.054 58.200 0.192 0.000 1.069 19 S CB 0.023 63.396 63.200 0.288 0.000 0.846 19 S HN 0.420 nan 8.310 nan 0.000 0.495 20 C N 6.928 126.160 119.300 -0.113 0.000 2.481 20 C HA 0.792 5.256 4.460 0.007 0.000 0.324 20 C C -1.250 173.554 174.990 -0.310 0.000 1.170 20 C CA -0.823 58.023 59.018 -0.288 0.000 1.361 20 C CB -0.379 26.808 27.740 -0.921 0.000 1.977 20 C HN 0.848 nan 8.230 nan 0.000 0.459 21 F N 4.825 124.726 119.950 -0.081 0.000 2.579 21 F HA 0.505 5.037 4.527 0.007 0.000 0.324 21 F C -1.450 174.190 175.800 -0.267 0.000 1.058 21 F CA -1.997 55.943 58.000 -0.100 0.000 0.944 21 F CB 1.192 40.153 39.000 -0.066 0.000 1.245 21 F HN 0.337 nan 8.300 nan 0.000 0.477 22 P HA -0.207 nan 4.420 nan 0.000 0.218 22 P C 0.919 178.116 177.300 -0.171 0.000 1.147 22 P CA 1.587 64.427 63.100 -0.434 0.000 0.827 22 P CB 0.216 31.744 31.700 -0.286 0.000 0.778 23 D N -0.688 119.692 120.400 -0.035 0.000 2.154 23 D HA -0.211 4.433 4.640 0.007 0.000 0.190 23 D C 1.841 178.168 176.300 0.046 0.000 1.003 23 D CA 1.845 55.852 54.000 0.012 0.000 0.849 23 D CB -0.838 39.995 40.800 0.055 0.000 0.942 23 D HN 0.060 nan 8.370 nan 0.000 0.446 24 A N -0.289 122.586 122.820 0.092 0.000 2.248 24 A HA 0.023 4.347 4.320 0.007 0.000 0.210 24 A C 0.989 178.750 177.584 0.295 0.000 1.174 24 A CA 0.146 52.295 52.037 0.187 0.000 0.750 24 A CB -0.491 18.658 19.000 0.248 0.000 0.780 24 A HN 0.262 nan 8.150 nan 0.000 0.478 25 I N 1.049 121.716 120.570 0.162 0.000 2.416 25 I HA 0.064 4.238 4.170 0.007 0.000 0.288 25 I C -0.177 175.978 176.117 0.063 0.000 1.051 25 I CA -0.566 60.810 61.300 0.127 0.000 1.375 25 I CB 0.839 38.793 38.000 -0.076 0.000 1.407 25 I HN 0.084 nan 8.210 nan 0.000 0.516 26 D N 9.565 130.005 120.400 0.066 0.000 2.358 26 D HA 0.108 4.752 4.640 0.007 0.000 0.258 26 D C -1.639 174.610 176.300 -0.085 0.000 1.223 26 D CA -2.026 52.010 54.000 0.058 0.000 0.886 26 D CB 1.343 42.212 40.800 0.116 0.000 1.120 26 D HN 0.204 nan 8.370 nan 0.000 0.482 27 P HA -0.090 nan 4.420 nan 0.000 0.219 27 P C 0.534 177.498 177.300 -0.560 0.000 1.146 27 P CA 1.006 63.853 63.100 -0.420 0.000 0.808 27 P CB 0.008 31.336 31.700 -0.621 0.000 0.779 28 F N -2.501 117.418 119.950 -0.052 0.000 2.727 28 F HA 0.160 4.691 4.527 0.007 0.000 0.302 28 F C 1.870 177.636 175.800 -0.057 0.000 1.097 28 F CA -0.223 57.749 58.000 -0.047 0.000 1.330 28 F CB -0.693 38.291 39.000 -0.026 0.000 1.084 28 F HN -0.169 nan 8.300 nan 0.000 0.578 29 L N -0.098 121.134 121.223 0.015 0.000 1.973 29 L HA -0.045 4.299 4.340 0.007 0.000 0.208 29 L C 0.987 177.821 176.870 -0.059 0.000 1.073 29 L CA 1.403 56.212 54.840 -0.051 0.000 0.746 29 L CB -0.398 41.530 42.059 -0.217 0.000 0.891 29 L HN 0.075 nan 8.230 nan 0.000 0.433 30 c N -1.388 117.150 118.600 -0.103 0.000 2.345 30 c HA 0.487 5.061 4.570 0.007 0.000 0.370 30 c C 2.026 176.086 174.090 -0.051 0.000 1.209 30 c CA 0.049 56.339 56.329 -0.064 0.000 2.133 30 c CB 1.118 43.580 42.510 -0.080 0.000 2.293 30 c HN 0.646 nan 8.230 nan 0.000 0.544 31 T N -2.191 112.367 114.554 0.006 0.000 3.031 31 T HA 0.099 4.453 4.350 0.007 0.000 0.254 31 T C 0.096 174.668 174.700 -0.212 0.000 1.060 31 T CA 0.905 62.981 62.100 -0.041 0.000 1.135 31 T CB -0.213 68.715 68.868 0.100 0.000 0.896 31 T HN 0.783 nan 8.240 nan 0.000 0.472 32 H N -0.157 118.859 119.070 -0.091 0.000 2.667 32 H HA 0.722 5.283 4.556 0.007 0.000 0.353 32 H C -1.374 173.906 175.328 -0.080 0.000 1.072 32 H CA -0.862 55.145 56.048 -0.070 0.000 1.214 32 H CB 2.051 31.770 29.762 -0.072 0.000 1.600 32 H HN 0.033 nan 8.280 nan 0.000 0.527 33 V N 4.619 124.557 119.914 0.041 0.000 2.448 33 V HA 0.356 4.480 4.120 0.007 0.000 0.295 33 V C -0.065 176.054 176.094 0.040 0.000 1.025 33 V CA -0.576 61.723 62.300 -0.003 0.000 0.859 33 V CB 1.422 33.227 31.823 -0.030 0.000 0.988 33 V HN 0.651 nan 8.190 nan 0.000 0.431 34 I N 4.857 125.382 120.570 -0.074 0.000 2.339 34 I HA 0.352 4.527 4.170 0.007 0.000 0.290 34 I C -0.749 175.393 176.117 0.042 0.000 0.994 34 I CA -0.683 60.571 61.300 -0.077 0.000 1.191 34 I CB 1.276 38.993 38.000 -0.473 0.000 1.343 34 I HN 0.585 nan 8.210 nan 0.000 0.458 35 Y N 5.966 126.313 120.300 0.079 0.000 2.335 35 Y HA 0.269 4.823 4.550 0.007 0.000 0.331 35 Y C 0.019 175.923 175.900 0.006 0.000 1.094 35 Y CA 0.178 58.354 58.100 0.125 0.000 1.253 35 Y CB 0.900 39.529 38.460 0.281 0.000 1.203 35 Y HN 0.536 nan 8.280 nan 0.000 0.508 36 S N 6.172 121.612 115.700 -0.433 0.000 2.532 36 S HA 0.647 5.121 4.470 0.007 0.000 0.299 36 S C -1.468 172.879 174.600 -0.421 0.000 1.105 36 S CA -0.643 57.174 58.200 -0.638 0.000 1.018 36 S CB 1.126 63.491 63.200 -1.391 0.000 1.021 36 S HN 0.494 nan 8.310 nan 0.000 0.483 37 F N 0.899 120.902 119.950 0.088 0.000 2.603 37 F HA 0.756 5.287 4.527 0.007 0.000 0.317 37 F C 0.390 176.370 175.800 0.300 0.000 1.066 37 F CA -0.873 57.227 58.000 0.167 0.000 0.941 37 F CB 1.529 40.539 39.000 0.016 0.000 1.291 37 F HN 0.707 nan 8.300 nan 0.000 0.472 38 A N 1.647 124.796 122.820 0.549 0.000 2.286 38 A HA 0.615 4.940 4.320 0.007 0.000 0.286 38 A C -0.603 177.297 177.584 0.527 0.000 1.097 38 A CA -0.319 52.019 52.037 0.502 0.000 0.821 38 A CB 0.652 19.848 19.000 0.327 0.000 1.076 38 A HN 0.751 nan 8.150 nan 0.000 0.490 39 N N -0.961 118.055 118.700 0.526 0.000 2.525 39 N HA 0.705 5.449 4.740 0.007 0.000 0.288 39 N C -1.250 174.399 175.510 0.233 0.000 1.242 39 N CA -0.489 52.858 53.050 0.496 0.000 0.905 39 N CB 1.019 39.701 38.487 0.325 0.000 1.258 39 N HN 0.497 nan 8.380 nan 0.000 0.551 40 I N 0.670 121.367 120.570 0.211 0.000 2.499 40 I HA 0.350 4.524 4.170 0.007 0.000 0.288 40 I C -1.011 175.095 176.117 -0.019 0.000 1.048 40 I CA -0.526 60.808 61.300 0.057 0.000 1.062 40 I CB 1.768 39.726 38.000 -0.070 0.000 1.238 40 I HN 0.550 nan 8.210 nan 0.000 0.426 41 S N 2.869 118.556 115.700 -0.023 0.000 2.548 41 S HA 0.457 4.932 4.470 0.007 0.000 0.276 41 S C -0.263 174.320 174.600 -0.029 0.000 1.129 41 S CA -0.904 57.265 58.200 -0.052 0.000 0.931 41 S CB 1.574 64.742 63.200 -0.054 0.000 1.068 41 S HN 0.777 nan 8.310 nan 0.000 0.480 42 N N 1.981 120.654 118.700 -0.044 0.000 2.735 42 N HA -0.190 4.554 4.740 0.007 0.000 0.248 42 N C -0.419 175.089 175.510 -0.005 0.000 1.083 42 N CA 0.685 53.719 53.050 -0.026 0.000 0.703 42 N CB -1.142 37.339 38.487 -0.011 0.000 1.005 42 N HN 0.788 nan 8.380 nan 0.000 0.550 43 N N -1.567 117.123 118.700 -0.017 0.000 2.782 43 N HA -0.181 4.564 4.740 0.007 0.000 0.251 43 N C -0.886 174.715 175.510 0.150 0.000 1.101 43 N CA 1.620 54.682 53.050 0.020 0.000 0.764 43 N CB -0.913 37.587 38.487 0.021 0.000 1.122 43 N HN 0.718 nan 8.380 nan 0.000 0.561 44 E N -0.293 119.986 120.200 0.133 0.000 2.312 44 E HA 0.505 4.859 4.350 0.007 0.000 0.267 44 E C 0.068 176.757 176.600 0.148 0.000 0.894 44 E CA -0.956 55.546 56.400 0.170 0.000 0.773 44 E CB 2.244 31.978 29.700 0.056 0.000 1.241 44 E HN 0.212 nan 8.360 nan 0.000 0.432 45 I N 1.442 122.055 120.570 0.073 0.000 2.813 45 I HA 0.042 4.216 4.170 0.007 0.000 0.287 45 I C -0.423 175.460 176.117 -0.390 0.000 1.196 45 I CA 0.968 62.223 61.300 -0.075 0.000 1.421 45 I CB 0.430 38.276 38.000 -0.255 0.000 1.365 45 I HN 0.541 nan 8.210 nan 0.000 0.591 46 D N 3.102 123.327 120.400 -0.291 0.000 2.665 46 D HA 0.330 4.974 4.640 0.007 0.000 0.287 46 D C -0.960 175.408 176.300 0.114 0.000 1.266 46 D CA -0.104 53.782 54.000 -0.190 0.000 0.830 46 D CB 1.489 42.278 40.800 -0.018 0.000 1.356 46 D HN 0.642 nan 8.370 nan 0.000 0.437 47 T N -1.883 112.844 114.554 0.288 0.000 2.754 47 T HA 0.208 4.562 4.350 0.007 0.000 0.286 47 T C 0.240 175.173 174.700 0.388 0.000 0.997 47 T CA -0.310 62.022 62.100 0.386 0.000 0.982 47 T CB 1.124 70.151 68.868 0.266 0.000 1.027 47 T HN 0.547 nan 8.240 nan 0.000 0.529 48 W N -0.124 121.317 121.300 0.235 0.000 3.875 48 W HA 0.264 4.928 4.660 0.007 0.000 0.221 48 W C -0.153 176.516 176.519 0.251 0.000 0.947 48 W CA 0.086 57.582 57.345 0.252 0.000 2.039 48 W CB 0.237 29.895 29.460 0.330 0.000 0.954 48 W HN 0.594 nan 8.180 nan 0.000 0.792 49 E N 1.984 122.560 120.200 0.626 0.000 2.277 49 E HA 0.025 4.379 4.350 0.007 0.000 0.274 49 E C 1.405 178.186 176.600 0.301 0.000 1.022 49 E CA -0.218 56.497 56.400 0.525 0.000 0.853 49 E CB 0.310 30.274 29.700 0.439 0.000 1.086 49 E HN 0.244 nan 8.360 nan 0.000 0.397 50 W N 3.942 125.375 121.300 0.221 0.000 2.305 50 W HA -0.229 4.435 4.660 0.007 0.000 0.308 50 W C 0.653 177.240 176.519 0.113 0.000 1.226 50 W CA 1.370 58.803 57.345 0.146 0.000 1.253 50 W CB -1.065 28.479 29.460 0.139 0.000 1.146 50 W HN 0.402 nan 8.180 nan 0.000 0.507 51 N N 0.935 119.050 118.700 -0.974 0.000 2.327 51 N HA -0.050 4.694 4.740 0.007 0.000 0.231 51 N C 0.495 175.718 175.510 -0.477 0.000 1.130 51 N CA 0.353 52.875 53.050 -0.881 0.000 0.845 51 N CB -0.680 36.923 38.487 -1.472 0.000 1.073 51 N HN -0.009 nan 8.380 nan 0.000 0.496 52 D N 0.626 120.802 120.400 -0.374 0.000 2.097 52 D HA -0.132 4.512 4.640 0.007 0.000 0.195 52 D C 2.133 177.888 176.300 -0.907 0.000 0.989 52 D CA 1.445 55.102 54.000 -0.571 0.000 0.827 52 D CB -0.028 40.404 40.800 -0.615 0.000 0.966 52 D HN 0.280 nan 8.370 nan 0.000 0.456 53 V N -0.683 118.825 119.914 -0.676 0.000 2.453 53 V HA -0.246 3.878 4.120 0.007 0.000 0.252 53 V C 2.130 178.095 176.094 -0.215 0.000 1.068 53 V CA 2.035 64.073 62.300 -0.437 0.000 1.070 53 V CB -1.412 30.330 31.823 -0.135 0.000 0.664 53 V HN 0.044 nan 8.190 nan 0.000 0.461 54 T N 1.212 115.633 114.554 -0.221 0.000 2.735 54 T HA 0.101 4.456 4.350 0.007 0.000 0.256 54 T C 1.910 176.550 174.700 -0.100 0.000 1.042 54 T CA 1.818 63.839 62.100 -0.133 0.000 1.147 54 T CB -0.376 68.403 68.868 -0.148 0.000 0.865 54 T HN 0.418 nan 8.240 nan 0.000 0.421 55 L N -0.038 121.117 121.223 -0.113 0.000 2.131 55 L HA -0.118 4.226 4.340 0.007 0.000 0.210 55 L C 2.566 179.436 176.870 -0.000 0.000 1.092 55 L CA 1.224 56.062 54.840 -0.003 0.000 0.759 55 L CB -0.747 41.382 42.059 0.115 0.000 0.903 55 L HN 0.240 nan 8.230 nan 0.000 0.435 56 Y N 0.577 120.728 120.300 -0.248 0.000 2.128 56 Y HA -0.313 4.241 4.550 0.007 0.000 0.284 56 Y C 2.508 178.225 175.900 -0.305 0.000 1.154 56 Y CA 1.550 59.442 58.100 -0.346 0.000 1.149 56 Y CB -0.833 37.434 38.460 -0.322 0.000 0.976 56 Y HN 0.311 nan 8.280 nan 0.000 0.505 57 D N -1.091 119.300 120.400 -0.015 0.000 2.117 57 D HA -0.134 4.510 4.640 0.007 0.000 0.198 57 D C 1.976 178.219 176.300 -0.096 0.000 0.982 57 D CA 1.939 55.898 54.000 -0.068 0.000 0.828 57 D CB 0.016 40.794 40.800 -0.036 0.000 0.967 57 D HN 0.210 nan 8.370 nan 0.000 0.464 58 T N 0.374 114.884 114.554 -0.073 0.000 2.684 58 T HA -0.165 4.189 4.350 0.007 0.000 0.267 58 T C 1.797 176.433 174.700 -0.108 0.000 1.036 58 T CA 1.173 63.228 62.100 -0.075 0.000 1.148 58 T CB -0.424 68.418 68.868 -0.044 0.000 0.863 58 T HN 0.120 nan 8.240 nan 0.000 0.436 59 L N 1.699 122.850 121.223 -0.120 0.000 2.017 59 L HA -0.002 4.342 4.340 0.007 0.000 0.208 59 L C 1.732 178.487 176.870 -0.192 0.000 1.073 59 L CA 1.847 56.596 54.840 -0.151 0.000 0.745 59 L CB -0.911 41.094 42.059 -0.090 0.000 0.894 59 L HN 0.201 nan 8.230 nan 0.000 0.432 60 N N -1.484 117.067 118.700 -0.248 0.000 2.512 60 N HA -0.118 4.626 4.740 0.007 0.000 0.183 60 N C 1.199 176.590 175.510 -0.198 0.000 1.073 60 N CA 0.957 53.840 53.050 -0.279 0.000 0.911 60 N CB -0.034 38.215 38.487 -0.397 0.000 0.964 60 N HN 0.626 nan 8.380 nan 0.000 0.447 61 T N -1.794 112.665 114.554 -0.157 0.000 3.113 61 T HA 0.112 4.466 4.350 0.007 0.000 0.256 61 T C 1.586 176.209 174.700 -0.128 0.000 1.131 61 T CA 0.140 62.165 62.100 -0.126 0.000 1.074 61 T CB -0.173 68.637 68.868 -0.098 0.000 0.944 61 T HN 0.126 nan 8.240 nan 0.000 0.516 62 L N -0.014 121.119 121.223 -0.151 0.000 2.275 62 L HA 0.081 4.425 4.340 0.007 0.000 0.215 62 L C 2.600 179.353 176.870 -0.196 0.000 1.119 62 L CA 1.027 55.765 54.840 -0.170 0.000 0.790 62 L CB -0.503 41.444 42.059 -0.188 0.000 0.919 62 L HN 0.243 nan 8.230 nan 0.000 0.443 63 K N 0.052 120.344 120.400 -0.180 0.000 2.515 63 K HA -0.088 4.236 4.320 0.007 0.000 0.196 63 K C 1.653 178.171 176.600 -0.136 0.000 1.038 63 K CA 0.513 56.697 56.287 -0.171 0.000 0.967 63 K CB -0.032 32.373 32.500 -0.158 0.000 0.780 63 K HN 0.289 nan 8.250 nan 0.000 0.483 64 N N 0.379 119.007 118.700 -0.119 0.000 2.333 64 N HA -0.039 4.705 4.740 0.007 0.000 0.178 64 N C 1.361 176.831 175.510 -0.066 0.000 1.018 64 N CA 0.827 53.829 53.050 -0.082 0.000 0.882 64 N CB 0.194 38.640 38.487 -0.068 0.000 0.984 64 N HN 0.186 nan 8.380 nan 0.000 0.434 65 R N 0.110 120.551 120.500 -0.098 0.000 2.112 65 R HA 0.091 4.435 4.340 0.007 0.000 0.216 65 R C 0.125 176.362 176.300 -0.105 0.000 1.080 65 R CA 0.417 56.482 56.100 -0.059 0.000 0.996 65 R CB -0.042 30.213 30.300 -0.074 0.000 0.902 65 R HN 0.046 nan 8.270 nan 0.000 0.449 66 N N 1.161 119.679 118.700 -0.304 0.000 2.626 66 N HA 0.121 4.865 4.740 0.007 0.000 0.249 66 N C -2.079 173.321 175.510 -0.184 0.000 1.021 66 N CA -2.265 50.570 53.050 -0.358 0.000 0.886 66 N CB 1.638 39.638 38.487 -0.811 0.000 1.149 66 N HN -0.155 nan 8.380 nan 0.000 0.517 67 P HA -0.072 nan 4.420 nan 0.000 0.226 67 P C 0.332 177.583 177.300 -0.080 0.000 1.153 67 P CA 0.915 63.972 63.100 -0.072 0.000 0.777 67 P CB 0.506 32.186 31.700 -0.033 0.000 0.794 68 K N -0.728 119.626 120.400 -0.076 0.000 2.426 68 K HA 0.128 4.452 4.320 0.007 0.000 0.193 68 K C 1.063 177.578 176.600 -0.141 0.000 1.028 68 K CA -0.235 56.003 56.287 -0.082 0.000 1.047 68 K CB 0.003 32.478 32.500 -0.041 0.000 0.821 68 K HN 0.236 nan 8.250 nan 0.000 0.513 69 L N 2.641 123.758 121.223 -0.176 0.000 2.455 69 L HA 0.054 4.399 4.340 0.007 0.000 0.272 69 L C -0.372 176.372 176.870 -0.209 0.000 1.174 69 L CA 0.674 55.384 54.840 -0.218 0.000 0.869 69 L CB 0.387 42.302 42.059 -0.240 0.000 1.130 69 L HN 0.023 nan 8.230 nan 0.000 0.474 70 K N 3.651 123.891 120.400 -0.268 0.000 2.270 70 K HA 0.449 4.773 4.320 0.007 0.000 0.255 70 K C -0.326 176.223 176.600 -0.085 0.000 0.936 70 K CA -0.581 55.590 56.287 -0.193 0.000 0.809 70 K CB 2.202 34.542 32.500 -0.267 0.000 1.131 70 K HN 0.685 nan 8.250 nan 0.000 0.427 71 T N -0.083 114.474 114.554 0.005 0.000 2.912 71 T HA 0.748 5.103 4.350 0.007 0.000 0.288 71 T C -0.415 174.471 174.700 0.309 0.000 1.030 71 T CA -0.854 61.319 62.100 0.122 0.000 1.020 71 T CB 1.025 69.908 68.868 0.025 0.000 1.056 71 T HN 0.274 nan 8.240 nan 0.000 0.480 72 L N 1.226 122.666 121.223 0.362 0.000 2.376 72 L HA 0.722 5.067 4.340 0.007 0.000 0.258 72 L C -1.089 175.792 176.870 0.018 0.000 1.013 72 L CA -0.980 54.008 54.840 0.248 0.000 0.822 72 L CB 2.099 44.270 42.059 0.188 0.000 1.388 72 L HN 0.705 nan 8.230 nan 0.000 0.413 73 L N 0.333 121.339 121.223 -0.362 0.000 2.325 73 L HA 0.771 5.115 4.340 0.007 0.000 0.278 73 L C -0.265 176.600 176.870 -0.009 0.000 1.023 73 L CA 0.213 54.771 54.840 -0.471 0.000 0.811 73 L CB 1.925 43.417 42.059 -0.945 0.000 1.249 73 L HN 0.568 nan 8.230 nan 0.000 0.431 74 S N 3.036 118.847 115.700 0.186 0.000 2.454 74 S HA 0.783 5.257 4.470 0.007 0.000 0.306 74 S C -1.026 173.857 174.600 0.472 0.000 1.100 74 S CA -0.619 57.811 58.200 0.384 0.000 1.087 74 S CB 0.906 64.441 63.200 0.558 0.000 1.019 74 S HN 0.460 nan 8.310 nan 0.000 0.480 75 V N 3.947 124.085 119.914 0.372 0.000 2.483 75 V HA 0.960 5.085 4.120 0.007 0.000 0.295 75 V C 1.128 177.269 176.094 0.079 0.000 1.035 75 V CA 0.233 62.661 62.300 0.214 0.000 0.896 75 V CB 0.246 32.199 31.823 0.216 0.000 0.986 75 V HN 1.289 nan 8.190 nan 0.000 0.447 76 G N 2.365 110.910 108.800 -0.424 0.000 2.456 76 G HA2 0.502 4.466 3.960 0.007 0.000 0.204 76 G HA3 0.502 4.466 3.960 0.007 0.000 0.204 76 G C 0.264 174.663 174.900 -0.835 0.000 1.193 76 G CA -0.048 44.707 45.100 -0.574 0.000 1.220 76 G HN 2.620 nan 8.290 nan 0.000 0.565 77 G N -2.292 106.008 108.800 -0.832 0.000 2.603 77 G HA2 0.123 4.087 3.960 0.007 0.000 0.686 77 G HA3 0.123 4.087 3.960 0.007 0.000 0.686 77 G C 0.515 175.219 174.900 -0.328 0.000 1.286 77 G CA 0.484 44.844 45.100 -1.234 0.000 0.871 77 G HN 1.904 nan 8.290 nan 0.000 0.568 78 W N 0.671 121.771 121.300 -0.332 0.000 2.678 78 W HA 0.034 4.698 4.660 0.007 0.000 0.256 78 W C 1.534 178.002 176.519 -0.084 0.000 1.280 78 W CA 1.194 58.435 57.345 -0.172 0.000 1.345 78 W CB 0.064 29.439 29.460 -0.142 0.000 1.118 78 W HN 0.626 nan 8.180 nan 0.000 0.629 79 N N -0.216 118.496 118.700 0.019 0.000 2.313 79 N HA -0.016 4.728 4.740 0.007 0.000 0.207 79 N C -0.808 174.777 175.510 0.124 0.000 1.141 79 N CA -0.273 52.799 53.050 0.036 0.000 0.830 79 N CB -0.071 38.454 38.487 0.065 0.000 1.008 79 N HN -0.146 nan 8.380 nan 0.000 0.481 80 F N 1.009 120.892 119.950 -0.110 0.000 2.449 80 F HA 0.433 4.965 4.527 0.007 0.000 0.342 80 F C 0.579 176.263 175.800 -0.193 0.000 1.127 80 F CA -0.990 56.956 58.000 -0.091 0.000 0.975 80 F CB 0.999 39.932 39.000 -0.113 0.000 1.146 80 F HN -0.167 nan 8.300 nan 0.000 0.444 81 G N 7.408 115.991 108.800 -0.362 0.000 2.334 81 G HA2 0.198 4.162 3.960 0.007 0.000 0.261 81 G HA3 0.198 4.162 3.960 0.007 0.000 0.261 81 G C -1.761 173.059 174.900 -0.132 0.000 1.257 81 G CA -1.013 43.927 45.100 -0.266 0.000 0.935 81 G HN 0.566 nan 8.290 nan 0.000 0.480 82 P HA -0.153 nan 4.420 nan 0.000 0.218 82 P C 1.046 178.389 177.300 0.072 0.000 1.146 82 P CA 1.114 64.308 63.100 0.157 0.000 0.813 82 P CB 0.433 32.306 31.700 0.287 0.000 0.778 83 E N 0.297 120.485 120.200 -0.019 0.000 2.110 83 E HA -0.152 4.202 4.350 0.007 0.000 0.193 83 E C 2.194 178.715 176.600 -0.131 0.000 0.988 83 E CA 1.075 57.448 56.400 -0.045 0.000 0.804 83 E CB -0.809 28.843 29.700 -0.081 0.000 0.745 83 E HN 0.331 nan 8.360 nan 0.000 0.458 84 R N -0.444 119.916 120.500 -0.234 0.000 2.066 84 R HA -0.050 4.294 4.340 0.007 0.000 0.232 84 R C 2.076 178.187 176.300 -0.316 0.000 1.131 84 R CA 1.149 57.046 56.100 -0.339 0.000 0.955 84 R CB -0.450 29.468 30.300 -0.637 0.000 0.851 84 R HN 0.139 nan 8.270 nan 0.000 0.432 85 F N 1.103 120.824 119.950 -0.382 0.000 2.095 85 F HA -0.222 4.309 4.527 0.007 0.000 0.298 85 F C 2.781 178.060 175.800 -0.869 0.000 1.104 85 F CA 1.479 58.985 58.000 -0.824 0.000 1.232 85 F CB -0.735 37.217 39.000 -1.746 0.000 0.987 85 F HN -0.061 nan 8.300 nan 0.000 0.475 86 S N -0.583 114.896 115.700 -0.368 0.000 2.374 86 S HA -0.277 4.197 4.470 0.007 0.000 0.227 86 S C 2.221 176.799 174.600 -0.036 0.000 1.037 86 S CA 1.695 59.903 58.200 0.014 0.000 1.024 86 S CB -0.336 63.005 63.200 0.236 0.000 0.861 86 S HN 0.355 nan 8.310 nan 0.000 0.456 87 K N 0.252 120.588 120.400 -0.106 0.000 2.097 87 K HA 0.015 4.340 4.320 0.007 0.000 0.205 87 K C 1.881 178.402 176.600 -0.131 0.000 1.050 87 K CA 1.176 57.398 56.287 -0.109 0.000 0.938 87 K CB -0.094 32.330 32.500 -0.128 0.000 0.718 87 K HN 0.341 nan 8.250 nan 0.000 0.442 88 I N 0.741 121.204 120.570 -0.179 0.000 2.286 88 I HA -0.136 4.038 4.170 0.007 0.000 0.245 88 I C 2.382 178.437 176.117 -0.104 0.000 1.104 88 I CA 1.128 62.324 61.300 -0.174 0.000 1.397 88 I CB -1.032 36.785 38.000 -0.305 0.000 1.072 88 I HN 0.164 nan 8.210 nan 0.000 0.417 89 A N 0.366 123.137 122.820 -0.081 0.000 2.066 89 A HA -0.081 4.243 4.320 0.007 0.000 0.218 89 A C 2.454 179.996 177.584 -0.070 0.000 1.157 89 A CA 1.405 53.461 52.037 0.031 0.000 0.670 89 A CB -0.437 18.690 19.000 0.213 0.000 0.804 89 A HN 0.394 nan 8.150 nan 0.000 0.453 90 S N -0.142 115.432 115.700 -0.209 0.000 2.461 90 S HA 0.009 4.483 4.470 0.007 0.000 0.228 90 S C 0.568 174.974 174.600 -0.323 0.000 1.005 90 S CA 0.705 58.585 58.200 -0.533 0.000 0.942 90 S CB -0.020 62.961 63.200 -0.365 0.000 0.776 90 S HN 0.600 nan 8.310 nan 0.000 0.514 91 K N 2.137 122.441 120.400 -0.159 0.000 2.347 91 K HA 0.233 4.557 4.320 0.007 0.000 0.262 91 K C 1.123 177.694 176.600 -0.048 0.000 1.052 91 K CA -0.067 56.166 56.287 -0.091 0.000 0.946 91 K CB 1.143 33.602 32.500 -0.067 0.000 1.220 91 K HN 0.150 nan 8.250 nan 0.000 0.450 92 T N -0.083 114.453 114.554 -0.030 0.000 2.755 92 T HA -0.366 3.988 4.350 0.007 0.000 0.266 92 T C 1.792 176.497 174.700 0.008 0.000 1.041 92 T CA 2.025 64.125 62.100 0.001 0.000 1.147 92 T CB -0.132 68.742 68.868 0.009 0.000 0.847 92 T HN 0.650 nan 8.240 nan 0.000 0.478 93 Q N 1.626 121.426 119.800 0.000 0.000 2.016 93 Q HA -0.129 4.215 4.340 0.007 0.000 0.200 93 Q C 2.490 178.499 176.000 0.015 0.000 0.978 93 Q CA 2.483 58.290 55.803 0.007 0.000 0.833 93 Q CB -0.782 27.955 28.738 -0.001 0.000 0.895 93 Q HN 0.780 nan 8.270 nan 0.000 0.427 94 S N 0.534 116.235 115.700 0.003 0.000 2.423 94 S HA -0.112 4.363 4.470 0.007 0.000 0.231 94 S C 2.060 176.691 174.600 0.050 0.000 1.014 94 S CA 0.938 59.144 58.200 0.010 0.000 0.965 94 S CB -0.343 62.839 63.200 -0.029 0.000 0.785 94 S HN 0.468 nan 8.310 nan 0.000 0.495 95 R N 1.595 122.124 120.500 0.050 0.000 2.062 95 R HA 0.090 4.434 4.340 0.007 0.000 0.229 95 R C 2.676 179.060 176.300 0.141 0.000 1.128 95 R CA 0.898 57.063 56.100 0.108 0.000 0.960 95 R CB -0.257 30.089 30.300 0.076 0.000 0.855 95 R HN 0.362 nan 8.270 nan 0.000 0.432 96 R N -0.158 120.389 120.500 0.080 0.000 2.081 96 R HA -0.092 4.252 4.340 0.007 0.000 0.235 96 R C 1.684 178.023 176.300 0.065 0.000 1.131 96 R CA 2.017 58.151 56.100 0.058 0.000 0.960 96 R CB -0.318 30.002 30.300 0.034 0.000 0.856 96 R HN 0.270 nan 8.270 nan 0.000 0.436 97 T N 0.840 115.440 114.554 0.078 0.000 2.788 97 T HA -0.171 4.183 4.350 0.007 0.000 0.268 97 T C 1.282 176.051 174.700 0.114 0.000 1.044 97 T CA 1.521 63.667 62.100 0.078 0.000 1.139 97 T CB -0.337 68.572 68.868 0.069 0.000 0.867 97 T HN 0.271 nan 8.240 nan 0.000 0.454 98 F N 1.587 121.536 119.950 -0.001 0.000 2.098 98 F HA 0.078 4.609 4.527 0.007 0.000 0.294 98 F C 1.965 177.778 175.800 0.021 0.000 1.107 98 F CA 0.612 58.612 58.000 -0.001 0.000 1.234 98 F CB -0.617 38.379 39.000 -0.007 0.000 1.002 98 F HN 0.055 nan 8.300 nan 0.000 0.472 99 I N 0.602 121.095 120.570 -0.128 0.000 2.118 99 I HA -0.361 3.813 4.170 0.007 0.000 0.241 99 I C 2.512 178.543 176.117 -0.143 0.000 1.070 99 I CA 1.584 62.755 61.300 -0.214 0.000 1.327 99 I CB -0.601 37.361 38.000 -0.063 0.000 1.034 99 I HN 0.085 nan 8.210 nan 0.000 0.405 100 K N 0.630 120.998 120.400 -0.053 0.000 2.211 100 K HA -0.155 4.169 4.320 0.007 0.000 0.204 100 K C 2.176 178.769 176.600 -0.012 0.000 1.047 100 K CA 1.775 58.056 56.287 -0.010 0.000 0.935 100 K CB -0.187 32.320 32.500 0.012 0.000 0.728 100 K HN 0.458 nan 8.250 nan 0.000 0.452 101 S N -0.600 115.066 115.700 -0.056 0.000 2.528 101 S HA -0.001 4.473 4.470 0.007 0.000 0.219 101 S C 1.960 176.539 174.600 -0.034 0.000 0.985 101 S CA 0.208 58.391 58.200 -0.029 0.000 0.914 101 S CB 0.058 63.243 63.200 -0.027 0.000 0.776 101 S HN -0.052 nan 8.310 nan 0.000 0.526 102 V N 2.956 122.804 119.914 -0.109 0.000 2.255 102 V HA 0.014 4.138 4.120 0.007 0.000 0.243 102 V C -0.366 175.800 176.094 0.120 0.000 1.038 102 V CA 1.557 63.837 62.300 -0.034 0.000 1.008 102 V CB -1.612 30.146 31.823 -0.109 0.000 0.645 102 V HN 0.351 nan 8.190 nan 0.000 0.449 103 P HA -0.130 nan 4.420 nan 0.000 0.216 103 P C -1.384 175.950 177.300 0.057 0.000 1.157 103 P CA 2.112 65.247 63.100 0.058 0.000 0.880 103 P CB -1.278 30.463 31.700 0.069 0.000 0.791 104 P HA -0.170 nan 4.420 nan 0.000 0.216 104 P C 1.462 178.824 177.300 0.102 0.000 1.150 104 P CA 1.057 64.199 63.100 0.070 0.000 0.837 104 P CB -0.473 31.276 31.700 0.082 0.000 0.786 105 F N -0.061 119.909 119.950 0.033 0.000 2.084 105 F HA -0.157 4.374 4.527 0.007 0.000 0.296 105 F C 1.925 177.800 175.800 0.125 0.000 1.111 105 F CA 1.352 59.412 58.000 0.101 0.000 1.224 105 F CB -0.957 38.120 39.000 0.128 0.000 0.991 105 F HN -0.267 nan 8.300 nan 0.000 0.471 106 L N 0.317 121.672 121.223 0.221 0.000 2.012 106 L HA -0.219 4.126 4.340 0.007 0.000 0.210 106 L C 2.509 179.406 176.870 0.045 0.000 1.073 106 L CA 1.685 56.617 54.840 0.153 0.000 0.748 106 L CB -1.267 40.842 42.059 0.083 0.000 0.891 106 L HN 0.021 nan 8.230 nan 0.000 0.431 107 R N -1.102 119.385 120.500 -0.023 0.000 2.081 107 R HA -0.110 4.234 4.340 0.007 0.000 0.235 107 R C 2.240 178.451 176.300 -0.147 0.000 1.131 107 R CA 1.722 57.776 56.100 -0.076 0.000 0.960 107 R CB -0.846 29.415 30.300 -0.065 0.000 0.856 107 R HN 0.343 nan 8.270 nan 0.000 0.436 108 T N -0.217 114.196 114.554 -0.234 0.000 2.788 108 T HA -0.103 4.251 4.350 0.007 0.000 0.268 108 T C 0.920 175.306 174.700 -0.522 0.000 1.044 108 T CA 1.293 63.148 62.100 -0.409 0.000 1.139 108 T CB -0.199 68.302 68.868 -0.612 0.000 0.867 108 T HN 0.343 nan 8.240 nan 0.000 0.454 109 H N -0.090 118.860 119.070 -0.199 0.000 2.529 109 H HA 0.369 4.929 4.556 0.007 0.000 0.277 109 H C 1.697 176.817 175.328 -0.346 0.000 1.004 109 H CA 0.263 56.175 56.048 -0.227 0.000 1.167 109 H CB -0.096 29.522 29.762 -0.239 0.000 1.445 109 H HN 0.483 nan 8.280 nan 0.000 0.554 110 G N 1.227 109.913 108.800 -0.190 0.000 2.246 110 G HA2 -0.286 3.678 3.960 0.007 0.000 0.273 110 G HA3 -0.286 3.678 3.960 0.007 0.000 0.273 110 G C -0.304 174.400 174.900 -0.326 0.000 1.055 110 G CA -0.057 44.900 45.100 -0.239 0.000 0.851 110 G HN 0.195 nan 8.290 nan 0.000 0.500 111 F N -0.126 119.741 119.950 -0.139 0.000 2.377 111 F HA 0.428 4.959 4.527 0.007 0.000 0.328 111 F C 1.339 177.078 175.800 -0.102 0.000 1.094 111 F CA -0.658 57.269 58.000 -0.123 0.000 1.093 111 F CB 1.041 39.964 39.000 -0.128 0.000 1.214 111 F HN 0.067 nan 8.300 nan 0.000 0.518 112 D N 0.869 121.354 120.400 0.141 0.000 2.369 112 D HA 0.275 4.919 4.640 0.007 0.000 0.211 112 D C 0.613 176.936 176.300 0.038 0.000 1.077 112 D CA 0.366 54.393 54.000 0.045 0.000 0.842 112 D CB 0.837 41.655 40.800 0.030 0.000 0.947 112 D HN 0.644 nan 8.370 nan 0.000 0.509 113 G N 0.685 109.532 108.800 0.077 0.000 2.349 113 G HA2 0.392 4.356 3.960 0.007 0.000 0.294 113 G HA3 0.392 4.356 3.960 0.007 0.000 0.294 113 G C -2.326 172.620 174.900 0.077 0.000 1.380 113 G CA -0.813 44.312 45.100 0.041 0.000 0.811 113 G HN 0.059 nan 8.290 nan 0.000 0.519 114 L N 0.128 121.443 121.223 0.153 0.000 2.362 114 L HA 0.863 5.207 4.340 0.007 0.000 0.271 114 L C -1.320 175.640 176.870 0.150 0.000 1.002 114 L CA -0.616 54.324 54.840 0.166 0.000 0.818 114 L CB 2.292 44.521 42.059 0.284 0.000 1.298 114 L HN 0.644 nan 8.230 nan 0.000 0.420 115 D N 3.488 123.982 120.400 0.156 0.000 2.502 115 D HA 0.411 5.055 4.640 0.007 0.000 0.249 115 D C -1.388 175.056 176.300 0.240 0.000 1.092 115 D CA -0.183 53.919 54.000 0.170 0.000 0.839 115 D CB 1.300 42.229 40.800 0.215 0.000 1.264 115 D HN 0.531 nan 8.370 nan 0.000 0.511 116 L N 3.104 124.444 121.223 0.196 0.000 2.257 116 L HA 0.612 4.956 4.340 0.007 0.000 0.290 116 L C 0.252 177.232 176.870 0.183 0.000 1.044 116 L CA -0.759 54.196 54.840 0.190 0.000 0.810 116 L CB 1.499 43.628 42.059 0.117 0.000 1.193 116 L HN 0.593 nan 8.230 nan 0.000 0.425 117 A N 4.157 127.100 122.820 0.204 0.000 3.219 117 A HA 0.139 4.463 4.320 0.007 0.000 0.314 117 A C -0.624 177.006 177.584 0.078 0.000 1.081 117 A CA -0.473 51.665 52.037 0.168 0.000 0.995 117 A CB -0.116 19.043 19.000 0.265 0.000 1.067 117 A HN 0.727 nan 8.150 nan 0.000 0.533 118 W N 2.171 123.280 121.300 -0.318 0.000 2.529 118 W HA 0.469 5.133 4.660 0.007 0.000 0.319 118 W C -1.362 175.022 176.519 -0.224 0.000 1.362 118 W CA -0.542 56.507 57.345 -0.494 0.000 1.348 118 W CB 0.034 28.968 29.460 -0.875 0.000 1.403 118 W HN 0.339 nan 8.180 nan 0.000 0.519 119 L N 9.280 130.600 121.223 0.161 0.000 2.401 119 L HA 0.342 4.686 4.340 0.007 0.000 0.263 119 L C -1.126 175.564 176.870 -0.299 0.000 1.004 119 L CA -0.669 53.895 54.840 -0.461 0.000 0.881 119 L CB 0.138 41.860 42.059 -0.561 0.000 1.219 119 L HN 0.223 nan 8.230 nan 0.000 0.441 120 Y N 1.907 122.311 120.300 0.172 0.000 2.581 120 Y HA 0.582 5.136 4.550 0.007 0.000 0.345 120 Y C -2.353 173.400 175.900 -0.244 0.000 1.036 120 Y CA -2.382 55.723 58.100 0.007 0.000 1.042 120 Y CB 2.006 40.471 38.460 0.009 0.000 1.289 120 Y HN 0.287 nan 8.280 nan 0.000 0.471 121 P HA 0.275 nan 4.420 nan 0.000 0.278 121 P C -0.301 176.727 177.300 -0.453 0.000 1.238 121 P CA -0.025 62.519 63.100 -0.926 0.000 0.794 121 P CB 1.567 32.254 31.700 -1.688 0.000 0.955 122 G N 1.195 109.847 108.800 -0.246 0.000 2.753 122 G HA2 0.238 4.203 3.960 0.007 0.000 0.285 122 G HA3 0.238 4.203 3.960 0.007 0.000 0.285 122 G C 0.912 175.705 174.900 -0.178 0.000 1.344 122 G CA -0.684 44.319 45.100 -0.162 0.000 1.050 122 G HN 0.437 nan 8.290 nan 0.000 0.532 123 R N -0.529 119.897 120.500 -0.123 0.000 2.113 123 R HA -0.122 4.222 4.340 0.007 0.000 0.244 123 R C 2.339 178.576 176.300 -0.105 0.000 1.142 123 R CA 1.579 57.612 56.100 -0.111 0.000 0.953 123 R CB -0.153 30.102 30.300 -0.073 0.000 0.860 123 R HN 0.469 nan 8.270 nan 0.000 0.438 124 R N -0.147 120.315 120.500 -0.063 0.000 2.323 124 R HA -0.019 4.325 4.340 0.007 0.000 0.198 124 R C 0.378 176.665 176.300 -0.023 0.000 0.988 124 R CA 0.521 56.602 56.100 -0.030 0.000 1.041 124 R CB 0.207 30.526 30.300 0.032 0.000 0.926 124 R HN 0.338 nan 8.270 nan 0.000 0.476 125 D N 0.248 120.594 120.400 -0.090 0.000 2.454 125 D HA -0.032 4.612 4.640 0.007 0.000 0.219 125 D C 1.457 177.596 176.300 -0.269 0.000 1.081 125 D CA 0.128 54.075 54.000 -0.088 0.000 0.867 125 D CB 0.208 40.913 40.800 -0.158 0.000 1.054 125 D HN 0.066 nan 8.370 nan 0.000 0.500 126 K N 1.625 121.844 120.400 -0.303 0.000 2.071 126 K HA -0.243 4.081 4.320 0.007 0.000 0.217 126 K C 2.083 178.547 176.600 -0.228 0.000 1.054 126 K CA 1.366 57.485 56.287 -0.280 0.000 0.937 126 K CB 0.138 32.513 32.500 -0.208 0.000 0.719 126 K HN -0.076 nan 8.250 nan 0.000 0.454 127 R N -0.580 119.747 120.500 -0.289 0.000 2.096 127 R HA -0.130 4.214 4.340 0.007 0.000 0.235 127 R C 2.249 178.421 176.300 -0.213 0.000 1.127 127 R CA 1.703 57.632 56.100 -0.286 0.000 0.968 127 R CB -0.252 29.808 30.300 -0.402 0.000 0.861 127 R HN 0.504 nan 8.270 nan 0.000 0.440 128 H N 0.240 119.325 119.070 0.024 0.000 2.403 128 H HA -0.069 4.491 4.556 0.007 0.000 0.298 128 H C 2.077 177.477 175.328 0.119 0.000 1.059 128 H CA 0.542 56.645 56.048 0.092 0.000 1.363 128 H CB -0.339 29.519 29.762 0.161 0.000 1.410 128 H HN 0.167 nan 8.280 nan 0.000 0.528 129 L N 0.826 122.115 121.223 0.109 0.000 2.042 129 L HA -0.190 4.154 4.340 0.007 0.000 0.210 129 L C 1.853 178.766 176.870 0.072 0.000 1.076 129 L CA 1.676 56.547 54.840 0.051 0.000 0.749 129 L CB -0.421 41.487 42.059 -0.252 0.000 0.893 129 L HN 0.247 nan 8.230 nan 0.000 0.432 130 T N -0.057 114.517 114.554 0.032 0.000 2.777 130 T HA -0.104 4.250 4.350 0.007 0.000 0.266 130 T C 1.944 176.675 174.700 0.052 0.000 1.040 130 T CA 1.181 63.308 62.100 0.045 0.000 1.141 130 T CB -0.301 68.582 68.868 0.024 0.000 0.868 130 T HN 0.527 nan 8.240 nan 0.000 0.444 131 A N 1.446 124.312 122.820 0.075 0.000 1.908 131 A HA -0.050 4.274 4.320 0.007 0.000 0.218 131 A C 2.254 179.871 177.584 0.054 0.000 1.181 131 A CA 1.404 53.483 52.037 0.070 0.000 0.627 131 A CB -0.856 18.222 19.000 0.129 0.000 0.818 131 A HN 0.397 nan 8.150 nan 0.000 0.445 132 L N -0.122 121.166 121.223 0.108 0.000 2.017 132 L HA -0.106 4.238 4.340 0.007 0.000 0.208 132 L C 2.417 179.311 176.870 0.039 0.000 1.073 132 L CA 2.019 56.927 54.840 0.113 0.000 0.745 132 L CB -0.612 41.572 42.059 0.209 0.000 0.894 132 L HN 0.153 nan 8.230 nan 0.000 0.432 133 V N -0.106 119.828 119.914 0.034 0.000 2.295 133 V HA -0.310 3.814 4.120 0.007 0.000 0.246 133 V C 2.667 178.684 176.094 -0.129 0.000 1.049 133 V CA 2.137 64.430 62.300 -0.012 0.000 1.024 133 V CB -0.703 31.151 31.823 0.051 0.000 0.648 133 V HN 0.504 nan 8.190 nan 0.000 0.447 134 K N 0.007 120.291 120.400 -0.194 0.000 1.991 134 K HA -0.237 4.088 4.320 0.007 0.000 0.212 134 K C 2.204 178.612 176.600 -0.319 0.000 1.049 134 K CA 2.108 58.109 56.287 -0.476 0.000 0.932 134 K CB -0.170 32.118 32.500 -0.354 0.000 0.717 134 K HN 0.551 nan 8.250 nan 0.000 0.441 135 E N 0.111 120.206 120.200 -0.175 0.000 2.110 135 E HA -0.227 4.128 4.350 0.007 0.000 0.193 135 E C 1.956 178.454 176.600 -0.171 0.000 0.988 135 E CA 1.424 57.748 56.400 -0.128 0.000 0.804 135 E CB -0.093 29.573 29.700 -0.056 0.000 0.745 135 E HN 0.249 nan 8.360 nan 0.000 0.458 136 M N 1.260 120.732 119.600 -0.214 0.000 2.086 136 M HA -0.172 4.312 4.480 0.007 0.000 0.261 136 M C 2.013 177.946 176.300 -0.613 0.000 1.067 136 M CA 1.629 56.692 55.300 -0.396 0.000 1.116 136 M CB 0.018 32.401 32.600 -0.362 0.000 1.348 136 M HN -0.213 nan 8.290 nan 0.000 0.407 137 K N 0.338 120.491 120.400 -0.412 0.000 2.026 137 K HA 0.005 4.329 4.320 0.007 0.000 0.208 137 K C 1.855 178.372 176.600 -0.138 0.000 1.048 137 K CA 1.987 58.109 56.287 -0.276 0.000 0.929 137 K CB -0.943 31.491 32.500 -0.110 0.000 0.713 137 K HN 0.408 nan 8.250 nan 0.000 0.439 138 A N 0.585 123.323 122.820 -0.137 0.000 1.948 138 A HA -0.223 4.101 4.320 0.007 0.000 0.220 138 A C 2.127 179.705 177.584 -0.010 0.000 1.177 138 A CA 2.198 54.201 52.037 -0.056 0.000 0.636 138 A CB -0.737 18.220 19.000 -0.073 0.000 0.815 138 A HN 0.530 nan 8.150 nan 0.000 0.449 139 E N -0.828 119.341 120.200 -0.053 0.000 2.150 139 E HA -0.129 4.226 4.350 0.007 0.000 0.193 139 E C 1.491 178.237 176.600 0.243 0.000 0.985 139 E CA 1.131 57.556 56.400 0.042 0.000 0.814 139 E CB -0.367 29.323 29.700 -0.015 0.000 0.752 139 E HN 0.525 nan 8.360 nan 0.000 0.466 140 F N 0.254 120.203 119.950 -0.001 0.000 2.206 140 F HA 0.184 4.716 4.527 0.007 0.000 0.298 140 F C 2.282 178.089 175.800 0.013 0.000 1.090 140 F CA 0.712 58.716 58.000 0.007 0.000 1.323 140 F CB -1.349 37.659 39.000 0.013 0.000 1.028 140 F HN 0.164 nan 8.300 nan 0.000 0.492 141 A N 0.159 123.104 122.820 0.209 0.000 1.855 141 A HA -0.209 4.116 4.320 0.007 0.000 0.215 141 A C 2.363 180.001 177.584 0.090 0.000 1.191 141 A CA 1.727 53.837 52.037 0.122 0.000 0.613 141 A CB -0.817 18.236 19.000 0.089 0.000 0.829 141 A HN 0.238 nan 8.150 nan 0.000 0.442 142 R N -0.409 120.141 120.500 0.084 0.000 2.117 142 R HA -0.164 4.181 4.340 0.007 0.000 0.243 142 R C 2.215 178.551 176.300 0.061 0.000 1.143 142 R CA 1.726 57.863 56.100 0.061 0.000 0.968 142 R CB -0.196 30.136 30.300 0.052 0.000 0.863 142 R HN 0.634 nan 8.270 nan 0.000 0.444 143 E N -0.196 120.054 120.200 0.084 0.000 2.208 143 E HA -0.104 4.250 4.350 0.007 0.000 0.193 143 E C 1.402 178.019 176.600 0.029 0.000 0.988 143 E CA 1.000 57.435 56.400 0.057 0.000 0.828 143 E CB 0.064 29.806 29.700 0.071 0.000 0.763 143 E HN 0.447 nan 8.360 nan 0.000 0.478 144 A N 0.679 123.521 122.820 0.035 0.000 2.172 144 A HA -0.142 4.182 4.320 0.007 0.000 0.216 144 A C 1.950 179.543 177.584 0.015 0.000 1.154 144 A CA 0.745 52.792 52.037 0.017 0.000 0.701 144 A CB -0.318 18.698 19.000 0.027 0.000 0.789 144 A HN 0.268 nan 8.150 nan 0.000 0.465 145 Q N -0.557 119.256 119.800 0.022 0.000 2.226 145 Q HA -0.083 4.261 4.340 0.007 0.000 0.204 145 Q C 2.038 178.044 176.000 0.010 0.000 0.975 145 Q CA 1.104 56.917 55.803 0.017 0.000 0.866 145 Q CB -0.356 28.395 28.738 0.021 0.000 0.915 145 Q HN 0.688 nan 8.270 nan 0.000 0.440 146 A N 0.180 123.005 122.820 0.007 0.000 2.259 146 A HA 0.132 4.456 4.320 0.007 0.000 0.212 146 A C 1.431 179.013 177.584 -0.004 0.000 1.178 146 A CA 0.901 52.939 52.037 0.001 0.000 0.734 146 A CB -0.726 18.273 19.000 -0.001 0.000 0.774 146 A HN 0.491 nan 8.150 nan 0.000 0.481 147 G N -2.011 106.788 108.800 -0.002 0.000 2.132 147 G HA2 -0.185 3.779 3.960 0.007 0.000 0.234 147 G HA3 -0.185 3.779 3.960 0.007 0.000 0.234 147 G C 0.352 175.245 174.900 -0.011 0.000 0.989 147 G CA 0.687 45.784 45.100 -0.005 0.000 0.676 147 G HN 1.064 nan 8.290 nan 0.000 0.522 148 T N -0.874 113.671 114.554 -0.015 0.000 2.940 148 T HA 0.568 4.922 4.350 0.007 0.000 0.288 148 T C 0.141 174.826 174.700 -0.024 0.000 1.045 148 T CA 0.088 62.173 62.100 -0.025 0.000 1.018 148 T CB 1.561 70.409 68.868 -0.034 0.000 1.151 148 T HN 0.375 nan 8.240 nan 0.000 0.529 149 E N 1.771 121.953 120.200 -0.030 0.000 2.366 149 E HA 0.137 4.491 4.350 0.007 0.000 0.266 149 E C 0.202 176.781 176.600 -0.035 0.000 1.015 149 E CA -0.254 56.132 56.400 -0.024 0.000 0.906 149 E CB 0.430 30.116 29.700 -0.024 0.000 0.979 149 E HN 0.400 nan 8.360 nan 0.000 0.443 150 R N 4.057 124.549 120.500 -0.014 0.000 2.500 150 R HA -0.064 4.280 4.340 0.007 0.000 0.281 150 R C -0.276 175.989 176.300 -0.058 0.000 0.953 150 R CA 0.096 56.188 56.100 -0.013 0.000 1.108 150 R CB 0.216 30.541 30.300 0.042 0.000 0.901 150 R HN 0.571 nan 8.270 nan 0.000 0.410 151 L N 5.524 126.630 121.223 -0.196 0.000 2.426 151 L HA 0.156 4.500 4.340 0.007 0.000 0.271 151 L C 0.278 177.076 176.870 -0.121 0.000 1.169 151 L CA -0.197 54.442 54.840 -0.335 0.000 0.836 151 L CB 0.603 42.104 42.059 -0.931 0.000 1.112 151 L HN 0.472 nan 8.230 nan 0.000 0.465 152 L N 3.411 124.636 121.223 0.003 0.000 2.399 152 L HA 0.408 4.752 4.340 0.007 0.000 0.266 152 L C -0.480 176.523 176.870 0.222 0.000 1.114 152 L CA -0.455 54.470 54.840 0.141 0.000 0.804 152 L CB 1.211 43.374 42.059 0.174 0.000 1.146 152 L HN 0.374 nan 8.230 nan 0.000 0.451 153 L N 2.326 123.652 121.223 0.173 0.000 2.406 153 L HA 0.587 4.931 4.340 0.007 0.000 0.272 153 L C -0.323 176.465 176.870 -0.137 0.000 0.980 153 L CA 0.176 55.091 54.840 0.125 0.000 0.831 153 L CB 1.737 43.880 42.059 0.139 0.000 1.253 153 L HN 0.737 nan 8.230 nan 0.000 0.406 154 S N 3.501 119.065 115.700 -0.227 0.000 2.667 154 S HA 1.047 5.522 4.470 0.007 0.000 0.292 154 S C -0.781 173.737 174.600 -0.137 0.000 1.126 154 S CA -0.236 57.699 58.200 -0.441 0.000 0.881 154 S CB 1.911 64.437 63.200 -1.124 0.000 1.132 154 S HN 1.201 nan 8.310 nan 0.000 0.492 155 A N 0.059 122.831 122.820 -0.081 0.000 2.539 155 A HA 0.904 5.228 4.320 0.007 0.000 0.296 155 A C -0.634 177.016 177.584 0.111 0.000 1.073 155 A CA -0.570 51.497 52.037 0.050 0.000 0.700 155 A CB 1.300 20.323 19.000 0.038 0.000 1.296 155 A HN 1.823 nan 8.150 nan 0.000 0.405 156 A N 1.183 124.099 122.820 0.161 0.000 2.249 156 A HA 0.652 4.976 4.320 0.007 0.000 0.314 156 A C -0.535 177.101 177.584 0.088 0.000 1.290 156 A CA -0.370 51.767 52.037 0.167 0.000 0.893 156 A CB 0.348 19.477 19.000 0.215 0.000 1.165 156 A HN 1.167 nan 8.150 nan 0.000 0.530 157 V N 1.890 121.800 119.914 -0.006 0.000 2.667 157 V HA 0.482 4.607 4.120 0.007 0.000 0.308 157 V C 0.955 177.000 176.094 -0.081 0.000 1.048 157 V CA -0.574 61.632 62.300 -0.157 0.000 0.928 157 V CB 1.962 33.534 31.823 -0.419 0.000 1.004 157 V HN 0.978 nan 8.190 nan 0.000 0.444 158 S N 2.165 117.856 115.700 -0.015 0.000 2.568 158 S HA 0.356 4.830 4.470 0.007 0.000 0.282 158 S C 0.881 175.418 174.600 -0.105 0.000 1.338 158 S CA 0.256 58.450 58.200 -0.009 0.000 1.045 158 S CB 1.064 64.202 63.200 -0.104 0.000 0.873 158 S HN 1.077 nan 8.310 nan 0.000 0.516 159 A N 3.546 126.292 122.820 -0.124 0.000 2.465 159 A HA 0.486 4.810 4.320 0.007 0.000 0.255 159 A C 0.819 178.506 177.584 0.172 0.000 1.274 159 A CA 0.104 52.132 52.037 -0.015 0.000 0.920 159 A CB -0.286 18.647 19.000 -0.112 0.000 1.033 159 A HN 0.914 nan 8.150 nan 0.000 0.516 160 G N -0.243 108.605 108.800 0.080 0.000 2.319 160 G HA2 0.359 4.324 3.960 0.007 0.000 0.308 160 G HA3 0.359 4.324 3.960 0.007 0.000 0.308 160 G C 0.660 175.593 174.900 0.055 0.000 1.117 160 G CA -0.293 44.890 45.100 0.137 0.000 0.903 160 G HN 0.281 nan 8.290 nan 0.000 0.436 161 K N 2.289 122.697 120.400 0.014 0.000 2.071 161 K HA -0.207 4.117 4.320 0.007 0.000 0.217 161 K C 2.066 178.587 176.600 -0.133 0.000 1.054 161 K CA 1.492 57.674 56.287 -0.176 0.000 0.937 161 K CB -0.135 32.005 32.500 -0.600 0.000 0.719 161 K HN 0.631 nan 8.250 nan 0.000 0.454 162 I N 0.327 120.806 120.570 -0.153 0.000 2.226 162 I HA -0.249 3.925 4.170 0.007 0.000 0.245 162 I C 2.478 178.556 176.117 -0.066 0.000 1.100 162 I CA 1.155 62.385 61.300 -0.117 0.000 1.374 162 I CB -0.453 37.474 38.000 -0.122 0.000 1.057 162 I HN 0.285 nan 8.210 nan 0.000 0.413 163 A N 1.087 123.868 122.820 -0.065 0.000 1.930 163 A HA -0.137 4.187 4.320 0.007 0.000 0.217 163 A C 2.251 179.888 177.584 0.090 0.000 1.175 163 A CA 1.272 53.270 52.037 -0.065 0.000 0.627 163 A CB -0.660 18.231 19.000 -0.183 0.000 0.815 163 A HN 0.388 nan 8.150 nan 0.000 0.443 164 I N -0.317 120.343 120.570 0.150 0.000 2.315 164 I HA -0.185 3.989 4.170 0.007 0.000 0.248 164 I C 1.632 177.870 176.117 0.200 0.000 1.117 164 I CA 1.236 62.697 61.300 0.268 0.000 1.404 164 I CB -0.397 37.732 38.000 0.214 0.000 1.071 164 I HN 0.219 nan 8.210 nan 0.000 0.419 165 D N 0.511 120.983 120.400 0.120 0.000 2.149 165 D HA -0.119 4.525 4.640 0.007 0.000 0.201 165 D C 2.222 178.522 176.300 -0.000 0.000 0.972 165 D CA 0.823 54.864 54.000 0.068 0.000 0.835 165 D CB -0.186 40.641 40.800 0.043 0.000 0.966 165 D HN 0.201 nan 8.370 nan 0.000 0.476 166 R N 0.133 120.612 120.500 -0.035 0.000 2.062 166 R HA -0.054 4.291 4.340 0.007 0.000 0.231 166 R C 1.615 177.818 176.300 -0.162 0.000 1.136 166 R CA 1.610 57.654 56.100 -0.092 0.000 0.948 166 R CB -0.164 30.073 30.300 -0.105 0.000 0.845 166 R HN 0.176 nan 8.270 nan 0.000 0.430 167 G N -1.418 107.224 108.800 -0.263 0.000 3.596 167 G HA2 0.155 4.120 3.960 0.007 0.000 0.274 167 G HA3 0.155 4.120 3.960 0.007 0.000 0.274 167 G C -0.832 173.680 174.900 -0.647 0.000 1.007 167 G CA -0.279 44.522 45.100 -0.498 0.000 0.825 167 G HN 0.124 nan 8.290 nan 0.000 0.508 168 Y N 0.019 120.234 120.300 -0.141 0.000 2.391 168 Y HA 0.430 4.984 4.550 0.007 0.000 0.341 168 Y C -0.980 174.859 175.900 -0.101 0.000 0.965 168 Y CA -1.709 56.314 58.100 -0.129 0.000 1.067 168 Y CB 2.285 40.683 38.460 -0.103 0.000 1.199 168 Y HN -0.064 nan 8.280 nan 0.000 0.450 169 D N 3.814 124.252 120.400 0.064 0.000 2.557 169 D HA 0.191 4.835 4.640 0.007 0.000 0.236 169 D C 0.973 177.283 176.300 0.016 0.000 1.154 169 D CA -0.020 53.987 54.000 0.012 0.000 0.985 169 D CB 0.304 41.097 40.800 -0.011 0.000 1.010 169 D HN 0.421 nan 8.370 nan 0.000 0.516 170 I N 1.891 122.461 120.570 -0.000 0.000 2.151 170 I HA -0.292 3.882 4.170 0.007 0.000 0.243 170 I C 2.300 178.385 176.117 -0.052 0.000 1.080 170 I CA 1.084 62.359 61.300 -0.042 0.000 1.339 170 I CB -1.400 36.543 38.000 -0.095 0.000 1.039 170 I HN 0.355 nan 8.210 nan 0.000 0.409 171 A N -0.018 122.766 122.820 -0.060 0.000 1.940 171 A HA -0.215 4.109 4.320 0.007 0.000 0.219 171 A C 2.246 179.797 177.584 -0.057 0.000 1.176 171 A CA 1.323 53.322 52.037 -0.062 0.000 0.631 171 A CB -0.401 18.563 19.000 -0.061 0.000 0.814 171 A HN 0.452 nan 8.150 nan 0.000 0.446 172 Q N -0.101 119.680 119.800 -0.032 0.000 1.969 172 Q HA -0.127 4.218 4.340 0.007 0.000 0.198 172 Q C 2.295 178.292 176.000 -0.005 0.000 0.978 172 Q CA 1.731 57.527 55.803 -0.012 0.000 0.830 172 Q CB -0.648 28.108 28.738 0.029 0.000 0.896 172 Q HN 0.927 nan 8.270 nan 0.000 0.431 173 I N -1.229 119.362 120.570 0.034 0.000 2.567 173 I HA -0.141 4.033 4.170 0.007 0.000 0.257 173 I C 1.712 177.832 176.117 0.006 0.000 1.184 173 I CA 1.148 62.487 61.300 0.065 0.000 1.451 173 I CB -0.317 37.724 38.000 0.069 0.000 1.089 173 I HN -0.123 nan 8.210 nan 0.000 0.441 174 S N 2.112 117.787 115.700 -0.042 0.000 2.423 174 S HA -0.084 4.390 4.470 0.007 0.000 0.231 174 S C 1.947 176.492 174.600 -0.091 0.000 1.014 174 S CA 1.315 59.484 58.200 -0.051 0.000 0.965 174 S CB -0.410 62.758 63.200 -0.053 0.000 0.785 174 S HN 0.662 nan 8.310 nan 0.000 0.495 175 R N 0.691 121.073 120.500 -0.197 0.000 2.189 175 R HA 0.073 4.418 4.340 0.007 0.000 0.218 175 R C 1.299 177.397 176.300 -0.336 0.000 1.074 175 R CA 1.107 57.031 56.100 -0.293 0.000 0.991 175 R CB -0.504 29.564 30.300 -0.386 0.000 0.883 175 R HN 0.450 nan 8.270 nan 0.000 0.457 176 H N 0.433 119.502 119.070 -0.002 0.000 2.639 176 H HA 0.284 4.844 4.556 0.007 0.000 0.267 176 H C 0.680 176.004 175.328 -0.007 0.000 0.958 176 H CA -0.067 55.978 56.048 -0.004 0.000 1.221 176 H CB 0.417 30.170 29.762 -0.015 0.000 1.446 176 H HN 0.036 nan 8.280 nan 0.000 0.512 177 L N 1.655 122.923 121.223 0.075 0.000 2.371 177 L HA 0.051 4.395 4.340 0.007 0.000 0.272 177 L C 1.221 178.096 176.870 0.007 0.000 1.124 177 L CA -0.292 54.558 54.840 0.016 0.000 0.816 177 L CB 1.149 43.199 42.059 -0.016 0.000 1.129 177 L HN 0.022 nan 8.230 nan 0.000 0.448 178 D N 2.021 122.404 120.400 -0.029 0.000 2.123 178 D HA -0.016 4.628 4.640 0.007 0.000 0.200 178 D C -0.091 176.296 176.300 0.144 0.000 0.976 178 D CA 1.555 55.585 54.000 0.049 0.000 0.831 178 D CB 0.276 41.121 40.800 0.076 0.000 0.974 178 D HN 0.343 nan 8.370 nan 0.000 0.469 179 F N -1.174 118.796 119.950 0.034 0.000 2.668 179 F HA 0.573 5.105 4.527 0.007 0.000 0.309 179 F C -1.347 174.470 175.800 0.029 0.000 1.117 179 F CA -1.365 56.643 58.000 0.013 0.000 0.951 179 F CB 1.130 40.115 39.000 -0.024 0.000 1.323 179 F HN -0.384 nan 8.300 nan 0.000 0.451 180 I N 1.959 122.676 120.570 0.246 0.000 2.436 180 I HA 0.391 4.565 4.170 0.007 0.000 0.289 180 I C -0.791 175.457 176.117 0.217 0.000 1.010 180 I CA -0.770 60.613 61.300 0.138 0.000 1.098 180 I CB 2.221 40.249 38.000 0.047 0.000 1.266 180 I HN 0.623 nan 8.210 nan 0.000 0.434 181 S N 6.893 122.730 115.700 0.229 0.000 2.422 181 S HA 0.460 4.934 4.470 0.007 0.000 0.298 181 S C -0.171 174.497 174.600 0.113 0.000 1.118 181 S CA -0.577 57.765 58.200 0.236 0.000 1.083 181 S CB 0.780 64.200 63.200 0.367 0.000 0.971 181 S HN 0.388 nan 8.310 nan 0.000 0.478 182 L N 4.204 125.469 121.223 0.070 0.000 2.315 182 L HA 0.266 4.610 4.340 0.007 0.000 0.283 182 L C 0.075 176.883 176.870 -0.104 0.000 1.089 182 L CA -0.317 54.515 54.840 -0.013 0.000 0.833 182 L CB 0.470 42.538 42.059 0.015 0.000 1.170 182 L HN 0.571 nan 8.230 nan 0.000 0.442 183 L N 4.650 125.735 121.223 -0.229 0.000 2.511 183 L HA 0.034 4.378 4.340 0.007 0.000 0.239 183 L C 0.825 177.220 176.870 -0.792 0.000 1.400 183 L CA -0.112 54.372 54.840 -0.592 0.000 1.226 183 L CB -0.725 41.061 42.059 -0.456 0.000 1.475 183 L HN 0.664 nan 8.230 nan 0.000 0.428 184 T N -2.101 112.119 114.554 -0.556 0.000 4.309 184 T HA 0.127 4.481 4.350 0.007 0.000 0.242 184 T C 0.317 174.829 174.700 -0.314 0.000 1.142 184 T CA -0.298 61.568 62.100 -0.390 0.000 1.042 184 T CB -0.699 68.190 68.868 0.035 0.000 1.366 184 T HN 0.550 nan 8.240 nan 0.000 0.942 185 Y N -2.579 117.510 120.300 -0.352 0.000 3.088 185 Y HA 0.432 4.986 4.550 0.007 0.000 0.293 185 Y C -0.337 175.586 175.900 0.039 0.000 1.016 185 Y CA -1.481 56.578 58.100 -0.069 0.000 1.285 185 Y CB -0.516 37.968 38.460 0.040 0.000 1.373 185 Y HN 0.224 nan 8.280 nan 0.000 0.589 186 D N 0.530 120.846 120.400 -0.139 0.000 2.643 186 D HA 0.262 4.906 4.640 0.007 0.000 0.244 186 D C 0.802 177.117 176.300 0.026 0.000 1.257 186 D CA -0.050 53.970 54.000 0.033 0.000 0.831 186 D CB -0.247 40.511 40.800 -0.071 0.000 1.043 186 D HN 0.168 nan 8.370 nan 0.000 0.488 187 F N 0.278 120.378 119.950 0.249 0.000 2.084 187 F HA -0.074 4.457 4.527 0.007 0.000 0.296 187 F C 1.667 177.622 175.800 0.260 0.000 1.111 187 F CA 0.831 58.959 58.000 0.213 0.000 1.224 187 F CB -0.560 38.554 39.000 0.190 0.000 0.991 187 F HN 0.173 nan 8.300 nan 0.000 0.471 188 H N 1.002 120.343 119.070 0.452 0.000 3.205 188 H HA 0.201 4.761 4.556 0.007 0.000 0.262 188 H C 0.335 175.869 175.328 0.344 0.000 1.333 188 H CA -0.059 56.204 56.048 0.358 0.000 1.499 188 H CB -0.326 29.657 29.762 0.368 0.000 1.609 188 H HN 0.172 nan 8.280 nan 0.000 0.498 189 G N 2.675 111.669 108.800 0.323 0.000 2.313 189 G HA2 0.163 4.127 3.960 0.007 0.000 0.250 189 G HA3 0.163 4.127 3.960 0.007 0.000 0.250 189 G C 1.204 176.361 174.900 0.428 0.000 1.281 189 G CA 0.055 45.385 45.100 0.383 0.000 0.917 189 G HN 0.824 nan 8.290 nan 0.000 0.501 190 A N 4.439 127.445 122.820 0.309 0.000 2.039 190 A HA -0.289 4.035 4.320 0.007 0.000 0.228 190 A C 2.039 179.805 177.584 0.305 0.000 1.379 190 A CA 2.632 54.835 52.037 0.277 0.000 0.704 190 A CB -1.097 18.027 19.000 0.208 0.000 0.831 190 A HN 1.182 nan 8.150 nan 0.000 0.514 191 W N 0.354 121.704 121.300 0.084 0.000 2.194 191 W HA -0.113 4.551 4.660 0.008 0.000 0.323 191 W C 0.821 177.362 176.519 0.036 0.000 1.222 191 W CA 1.332 58.709 57.345 0.053 0.000 1.136 191 W CB -1.355 28.121 29.460 0.027 0.000 1.162 191 W HN 0.164 nan 8.180 nan 0.000 0.466 192 R N 2.194 122.119 120.500 -0.958 0.000 2.774 192 R HA -0.027 4.317 4.340 0.007 0.000 0.269 192 R C 0.983 177.032 176.300 -0.417 0.000 1.068 192 R CA 0.230 55.817 56.100 -0.854 0.000 1.180 192 R CB 0.022 29.455 30.300 -1.445 0.000 1.077 192 R HN 0.502 nan 8.270 nan 0.000 0.513 193 Q N -0.764 118.823 119.800 -0.355 0.000 2.823 193 Q HA 0.210 4.555 4.340 0.007 0.000 0.370 193 Q C -0.933 174.874 176.000 -0.322 0.000 1.110 193 Q CA -0.364 55.274 55.803 -0.276 0.000 0.990 193 Q CB 0.275 28.904 28.738 -0.182 0.000 1.383 193 Q HN 0.484 nan 8.270 nan 0.000 0.430 194 T N -2.646 111.686 114.554 -0.370 0.000 2.912 194 T HA 0.461 4.815 4.350 0.007 0.000 0.299 194 T C -0.168 174.173 174.700 -0.598 0.000 1.052 194 T CA -0.812 61.054 62.100 -0.389 0.000 0.996 194 T CB 1.615 70.320 68.868 -0.271 0.000 1.070 194 T HN 0.095 nan 8.240 nan 0.000 0.465 195 V N 1.922 121.355 119.914 -0.801 0.000 2.763 195 V HA 0.600 4.724 4.120 0.007 0.000 0.306 195 V C 0.964 176.488 176.094 -0.950 0.000 1.059 195 V CA 1.190 62.748 62.300 -1.236 0.000 1.138 195 V CB 0.875 31.810 31.823 -1.480 0.000 0.940 195 V HN 1.350 nan 8.190 nan 0.000 0.489 196 G N 3.016 111.259 108.800 -0.928 0.000 2.579 196 G HA2 0.323 4.287 3.960 0.007 0.000 0.292 196 G HA3 0.323 4.287 3.960 0.007 0.000 0.292 196 G C -1.637 173.323 174.900 0.101 0.000 1.484 196 G CA -0.683 44.137 45.100 -0.467 0.000 0.813 196 G HN 0.664 nan 8.290 nan 0.000 0.515 197 H N 0.330 119.574 119.070 0.289 0.000 2.620 197 H HA 0.215 4.775 4.556 0.007 0.000 0.313 197 H C 1.537 177.054 175.328 0.315 0.000 1.075 197 H CA 0.251 56.526 56.048 0.378 0.000 1.397 197 H CB 1.268 31.255 29.762 0.375 0.000 1.446 197 H HN 0.825 nan 8.280 nan 0.000 0.493 198 H N 1.272 120.573 119.070 0.385 0.000 2.495 198 H HA 0.002 4.562 4.556 0.007 0.000 0.287 198 H C 0.464 176.112 175.328 0.534 0.000 1.033 198 H CA 0.762 57.075 56.048 0.442 0.000 1.307 198 H CB 0.397 30.328 29.762 0.283 0.000 1.401 198 H HN 0.288 nan 8.280 nan 0.000 0.555 199 S N -0.328 115.456 115.700 0.140 0.000 2.327 199 S HA 0.377 4.851 4.470 0.007 0.000 0.203 199 S C -3.085 171.547 174.600 0.054 0.000 1.326 199 S CA -1.454 56.863 58.200 0.194 0.000 1.248 199 S CB 0.701 63.898 63.200 -0.006 0.000 1.199 199 S HN 0.085 nan 8.310 nan 0.000 0.422 200 P HA 0.221 nan 4.420 nan 0.000 0.275 200 P C 0.807 177.995 177.300 -0.187 0.000 1.228 200 P CA -0.721 62.290 63.100 -0.148 0.000 0.786 200 P CB 0.867 32.504 31.700 -0.106 0.000 0.927 201 L N 2.293 123.339 121.223 -0.295 0.000 2.084 201 L HA 0.261 4.605 4.340 0.007 0.000 0.202 201 L C 0.392 176.860 176.870 -0.670 0.000 1.074 201 L CA 1.736 56.243 54.840 -0.555 0.000 0.757 201 L CB -0.678 40.946 42.059 -0.726 0.000 0.918 201 L HN 0.164 nan 8.230 nan 0.000 0.444 202 F N -0.390 119.460 119.950 -0.168 0.000 2.518 202 F HA 0.389 4.920 4.527 0.007 0.000 0.338 202 F C 1.828 177.546 175.800 -0.136 0.000 1.065 202 F CA -0.694 57.226 58.000 -0.133 0.000 1.012 202 F CB 0.534 39.479 39.000 -0.092 0.000 1.297 202 F HN -0.105 nan 8.300 nan 0.000 0.489 203 R N 0.811 121.401 120.500 0.150 0.000 2.139 203 R HA 0.052 4.397 4.340 0.007 0.000 0.243 203 R C 0.791 177.055 176.300 -0.059 0.000 1.145 203 R CA 1.003 57.098 56.100 -0.008 0.000 0.976 203 R CB -0.955 29.335 30.300 -0.017 0.000 0.866 203 R HN 0.929 nan 8.270 nan 0.000 0.449 204 G N 2.066 110.852 108.800 -0.024 0.000 2.341 204 G HA2 -0.291 3.673 3.960 0.007 0.000 0.278 204 G HA3 -0.291 3.673 3.960 0.007 0.000 0.278 204 G C 0.189 175.039 174.900 -0.084 0.000 1.111 204 G CA 0.256 45.309 45.100 -0.079 0.000 0.982 204 G HN 0.398 nan 8.290 nan 0.000 0.502 205 N N 0.208 118.872 118.700 -0.060 0.000 2.338 205 N HA -0.264 4.480 4.740 0.007 0.000 0.193 205 N C 1.776 177.247 175.510 -0.065 0.000 0.880 205 N CA 2.403 55.416 53.050 -0.062 0.000 0.941 205 N CB -0.290 38.165 38.487 -0.053 0.000 1.060 205 N HN 0.836 nan 8.380 nan 0.000 0.781 206 S N -0.356 115.306 115.700 -0.064 0.000 3.122 206 S HA 0.172 4.646 4.470 0.007 0.000 0.249 206 S C -1.138 173.410 174.600 -0.087 0.000 1.334 206 S CA -0.360 57.802 58.200 -0.064 0.000 1.251 206 S CB -0.722 62.451 63.200 -0.045 0.000 1.034 206 S HN 0.394 nan 8.310 nan 0.000 0.478 207 D N -0.431 119.909 120.400 -0.099 0.000 2.804 207 D HA 0.492 5.136 4.640 0.007 0.000 0.209 207 D C 0.419 176.643 176.300 -0.127 0.000 1.314 207 D CA -0.132 53.799 54.000 -0.114 0.000 0.894 207 D CB 0.970 41.690 40.800 -0.133 0.000 1.615 207 D HN 0.135 nan 8.370 nan 0.000 0.571 208 A N 2.282 125.031 122.820 -0.119 0.000 1.855 208 A HA 0.080 4.404 4.320 0.007 0.000 0.215 208 A C 1.235 178.713 177.584 -0.176 0.000 1.191 208 A CA 0.963 52.921 52.037 -0.132 0.000 0.613 208 A CB -0.147 18.791 19.000 -0.103 0.000 0.829 208 A HN 0.396 nan 8.150 nan 0.000 0.442 209 S N -1.114 114.488 115.700 -0.163 0.000 2.578 209 S HA 0.526 5.000 4.470 0.007 0.000 0.283 209 S C 0.129 174.599 174.600 -0.217 0.000 1.195 209 S CA 0.514 58.599 58.200 -0.192 0.000 1.050 209 S CB 0.408 63.538 63.200 -0.117 0.000 1.012 209 S HN 1.748 nan 8.310 nan 0.000 0.511 213 F N 1.238 120.867 119.950 -0.535 0.000 2.699 213 F HA 0.375 4.906 4.527 0.007 0.000 0.298 213 F C 0.396 175.977 175.800 -0.364 0.000 1.154 213 F CA 0.566 58.145 58.000 -0.701 0.000 1.457 213 F CB 0.230 38.902 39.000 -0.546 0.000 1.106 213 F HN -0.096 nan 8.300 nan 0.000 0.585 214 S N 1.782 117.319 115.700 -0.272 0.000 3.489 214 S HA 0.400 4.875 4.470 0.007 0.000 0.227 214 S C -0.530 173.415 174.600 -1.091 0.000 1.360 214 S CA -0.592 57.219 58.200 -0.649 0.000 0.934 214 S CB -0.870 62.181 63.200 -0.248 0.000 1.410 214 S HN 0.515 nan 8.310 nan 0.000 0.483 215 N N -0.862 117.045 118.700 -1.322 0.000 3.171 215 N HA 0.437 5.181 4.740 0.007 0.000 0.239 215 N C 0.369 175.693 175.510 -0.310 0.000 1.275 215 N CA -0.656 51.919 53.050 -0.790 0.000 0.920 215 N CB 0.216 38.495 38.487 -0.346 0.000 1.554 215 N HN 0.031 nan 8.380 nan 0.000 0.504 216 A N 0.482 123.272 122.820 -0.049 0.000 1.903 216 A HA -0.301 4.023 4.320 0.007 0.000 0.219 216 A C 1.652 179.213 177.584 -0.039 0.000 1.191 216 A CA 2.543 54.599 52.037 0.030 0.000 0.638 216 A CB -1.248 17.666 19.000 -0.144 0.000 0.823 216 A HN 0.915 nan 8.150 nan 0.000 0.451 217 D N -2.354 117.929 120.400 -0.194 0.000 2.104 217 D HA -0.229 4.415 4.640 0.007 0.000 0.194 217 D C 1.780 178.174 176.300 0.156 0.000 0.994 217 D CA 1.780 55.777 54.000 -0.005 0.000 0.830 217 D CB -0.246 40.577 40.800 0.038 0.000 0.959 217 D HN 0.527 nan 8.370 nan 0.000 0.452 218 Y N 0.737 121.064 120.300 0.046 0.000 2.145 218 Y HA -0.131 4.423 4.550 0.007 0.000 0.286 218 Y C 2.167 178.154 175.900 0.145 0.000 1.145 218 Y CA 1.847 60.003 58.100 0.093 0.000 1.148 218 Y CB -0.804 37.688 38.460 0.054 0.000 0.981 218 Y HN 0.058 nan 8.280 nan 0.000 0.507 219 A N -0.466 122.470 122.820 0.192 0.000 1.873 219 A HA -0.235 4.089 4.320 0.007 0.000 0.218 219 A C 2.366 180.011 177.584 0.102 0.000 1.193 219 A CA 2.547 54.697 52.037 0.189 0.000 0.629 219 A CB -1.458 17.728 19.000 0.311 0.000 0.826 219 A HN 0.349 nan 8.150 nan 0.000 0.447 220 V N -0.268 119.716 119.914 0.117 0.000 2.295 220 V HA -0.230 3.895 4.120 0.007 0.000 0.246 220 V C 2.799 178.922 176.094 0.048 0.000 1.049 220 V CA 2.385 64.749 62.300 0.107 0.000 1.024 220 V CB -0.895 31.050 31.823 0.202 0.000 0.648 220 V HN 0.573 nan 8.190 nan 0.000 0.447 221 S N -1.335 114.384 115.700 0.031 0.000 2.382 221 S HA -0.223 4.251 4.470 0.007 0.000 0.228 221 S C 1.874 176.436 174.600 -0.063 0.000 1.027 221 S CA 1.748 59.940 58.200 -0.014 0.000 0.991 221 S CB -0.445 62.749 63.200 -0.009 0.000 0.823 221 S HN 0.652 nan 8.310 nan 0.000 0.469 222 Y N 2.041 122.144 120.300 -0.328 0.000 2.163 222 Y HA -0.067 4.487 4.550 0.007 0.000 0.288 222 Y C 2.256 178.061 175.900 -0.158 0.000 1.136 222 Y CA 1.203 59.109 58.100 -0.324 0.000 1.147 222 Y CB -0.386 37.800 38.460 -0.458 0.000 0.987 222 Y HN 0.132 nan 8.280 nan 0.000 0.509 223 M N -0.524 119.019 119.600 -0.095 0.000 2.159 223 M HA -0.221 4.263 4.480 0.007 0.000 0.263 223 M C 2.227 178.440 176.300 -0.144 0.000 1.063 223 M CA 1.520 56.735 55.300 -0.142 0.000 1.110 223 M CB -1.255 31.311 32.600 -0.056 0.000 1.374 223 M HN 0.344 nan 8.290 nan 0.000 0.411 224 L N -1.053 120.112 121.223 -0.096 0.000 2.093 224 L HA -0.173 4.171 4.340 0.007 0.000 0.208 224 L C 2.796 179.602 176.870 -0.106 0.000 1.085 224 L CA 0.788 55.581 54.840 -0.078 0.000 0.755 224 L CB -0.707 41.325 42.059 -0.044 0.000 0.904 224 L HN 0.245 nan 8.230 nan 0.000 0.435 225 R N 0.604 121.021 120.500 -0.138 0.000 2.081 225 R HA -0.129 4.215 4.340 0.007 0.000 0.235 225 R C 2.064 178.246 176.300 -0.197 0.000 1.131 225 R CA 1.461 57.475 56.100 -0.143 0.000 0.960 225 R CB -0.573 29.646 30.300 -0.136 0.000 0.856 225 R HN 0.227 nan 8.270 nan 0.000 0.436 226 L N -0.567 120.469 121.223 -0.311 0.000 2.362 226 L HA -0.004 4.340 4.340 0.007 0.000 0.219 226 L C 1.473 178.241 176.870 -0.170 0.000 1.134 226 L CA 2.028 56.694 54.840 -0.289 0.000 0.807 226 L CB -0.914 40.916 42.059 -0.382 0.000 0.927 226 L HN 0.601 nan 8.230 nan 0.000 0.447 227 G N -2.147 106.571 108.800 -0.136 0.000 2.227 227 G HA2 -0.129 3.835 3.960 0.007 0.000 0.168 227 G HA3 -0.129 3.835 3.960 0.007 0.000 0.168 227 G C 0.517 175.370 174.900 -0.079 0.000 1.006 227 G CA -0.056 44.987 45.100 -0.094 0.000 0.684 227 G HN 0.584 nan 8.290 nan 0.000 0.489 228 A N 2.013 124.782 122.820 -0.084 0.000 2.454 228 A HA 0.638 4.962 4.320 0.007 0.000 0.260 228 A C -1.375 176.184 177.584 -0.042 0.000 1.106 228 A CA -0.532 51.469 52.037 -0.060 0.000 0.780 228 A CB 0.144 19.108 19.000 -0.060 0.000 1.044 228 A HN 0.232 nan 8.150 nan 0.000 0.498 229 P HA 0.262 nan 4.420 nan 0.000 0.279 229 P C 0.748 178.046 177.300 -0.003 0.000 1.239 229 P CA 0.186 63.274 63.100 -0.019 0.000 0.789 229 P CB 1.421 33.111 31.700 -0.017 0.000 0.933 230 A N 4.178 126.997 122.820 -0.003 0.000 1.948 230 A HA -0.256 4.068 4.320 0.007 0.000 0.220 230 A C 1.587 179.186 177.584 0.024 0.000 1.177 230 A CA 2.219 54.262 52.037 0.009 0.000 0.636 230 A CB -1.623 17.379 19.000 0.004 0.000 0.815 230 A HN 0.726 nan 8.150 nan 0.000 0.449 231 N N -0.845 117.865 118.700 0.017 0.000 2.571 231 N HA -0.049 4.695 4.740 0.007 0.000 0.189 231 N C 0.802 176.339 175.510 0.045 0.000 1.154 231 N CA 1.227 54.291 53.050 0.023 0.000 0.907 231 N CB -0.168 38.323 38.487 0.007 0.000 0.977 231 N HN 0.572 nan 8.380 nan 0.000 0.449 232 K N -0.639 119.794 120.400 0.055 0.000 2.440 232 K HA 0.282 4.606 4.320 0.007 0.000 0.207 232 K C -0.241 176.426 176.600 0.112 0.000 1.112 232 K CA -0.251 56.093 56.287 0.095 0.000 1.036 232 K CB 0.848 33.392 32.500 0.073 0.000 0.935 232 K HN 0.123 nan 8.250 nan 0.000 0.564 233 L N 2.308 123.577 121.223 0.077 0.000 2.331 233 L HA 0.254 4.599 4.340 0.007 0.000 0.278 233 L C -0.619 176.304 176.870 0.089 0.000 1.106 233 L CA -0.540 54.347 54.840 0.078 0.000 0.824 233 L CB 1.317 43.407 42.059 0.051 0.000 1.142 233 L HN -0.197 nan 8.230 nan 0.000 0.443 234 V N 5.185 125.163 119.914 0.107 0.000 2.483 234 V HA 0.317 4.441 4.120 0.007 0.000 0.297 234 V C -0.004 176.154 176.094 0.108 0.000 1.027 234 V CA -0.502 61.853 62.300 0.092 0.000 0.855 234 V CB 1.845 33.713 31.823 0.075 0.000 0.995 234 V HN 0.756 nan 8.190 nan 0.000 0.424 235 M N 3.935 123.596 119.600 0.102 0.000 2.146 235 M HA 0.592 5.077 4.480 0.007 0.000 0.357 235 M C 0.639 177.022 176.300 0.138 0.000 1.261 235 M CA -0.081 55.287 55.300 0.113 0.000 1.106 235 M CB 0.750 33.424 32.600 0.124 0.000 1.612 235 M HN 0.815 nan 8.290 nan 0.000 0.470 236 G N 6.470 115.359 108.800 0.149 0.000 2.380 236 G HA2 0.487 4.452 3.960 0.007 0.000 0.262 236 G HA3 0.487 4.452 3.960 0.007 0.000 0.262 236 G C -0.678 174.421 174.900 0.331 0.000 1.243 236 G CA -0.572 44.691 45.100 0.271 0.000 0.865 236 G HN 0.797 nan 8.290 nan 0.000 0.513 237 I N 4.746 125.508 120.570 0.321 0.000 2.436 237 I HA 0.304 4.478 4.170 0.007 0.000 0.289 237 I C -2.108 174.075 176.117 0.110 0.000 1.010 237 I CA -2.260 59.155 61.300 0.192 0.000 1.098 237 I CB 3.003 41.059 38.000 0.093 0.000 1.266 237 I HN 0.344 nan 8.210 nan 0.000 0.434 238 P HA 0.190 nan 4.420 nan 0.000 0.279 238 P C -0.102 177.062 177.300 -0.227 0.000 1.252 238 P CA -0.261 62.602 63.100 -0.396 0.000 0.811 238 P CB 1.833 32.993 31.700 -0.901 0.000 1.035 239 T N 0.791 115.275 114.554 -0.116 0.000 3.200 239 T HA 0.381 4.735 4.350 0.007 0.000 0.284 239 T C -0.240 174.536 174.700 0.126 0.000 1.009 239 T CA -0.272 61.826 62.100 -0.002 0.000 0.907 239 T CB -0.775 68.136 68.868 0.072 0.000 1.120 239 T HN 0.405 nan 8.240 nan 0.000 0.534 240 F N -1.250 118.721 119.950 0.034 0.000 2.691 240 F HA 0.915 5.446 4.527 0.007 0.000 0.334 240 F C 0.046 175.879 175.800 0.055 0.000 1.107 240 F CA -1.589 56.418 58.000 0.011 0.000 0.991 240 F CB 0.682 39.654 39.000 -0.046 0.000 1.400 240 F HN -0.108 nan 8.300 nan 0.000 0.503 241 G N 0.320 109.258 108.800 0.230 0.000 2.519 241 G HA2 0.622 4.586 3.960 0.007 0.000 0.307 241 G HA3 0.622 4.586 3.960 0.007 0.000 0.307 241 G C -2.015 172.880 174.900 -0.007 0.000 1.266 241 G CA -1.295 43.866 45.100 0.103 0.000 0.970 241 G HN 0.770 nan 8.290 nan 0.000 0.481 242 R N 0.314 120.708 120.500 -0.176 0.000 2.295 242 R HA 0.542 4.887 4.340 0.007 0.000 0.324 242 R C 0.392 176.453 176.300 -0.398 0.000 0.968 242 R CA -0.265 55.654 56.100 -0.302 0.000 0.837 242 R CB 1.206 31.285 30.300 -0.369 0.000 1.133 242 R HN 0.693 nan 8.270 nan 0.000 0.450 243 S N 2.548 117.982 115.700 -0.443 0.000 2.651 243 S HA 0.703 5.177 4.470 0.007 0.000 0.291 243 S C -0.703 173.573 174.600 -0.540 0.000 1.141 243 S CA -0.614 57.352 58.200 -0.390 0.000 1.027 243 S CB 1.176 64.241 63.200 -0.225 0.000 1.043 243 S HN 0.310 nan 8.310 nan 0.000 0.530 244 F N -0.595 119.457 119.950 0.170 0.000 2.601 244 F HA 0.466 4.996 4.527 0.006 0.000 0.309 244 F C 0.050 175.938 175.800 0.147 0.000 1.089 244 F CA -0.738 57.349 58.000 0.145 0.000 0.940 244 F CB 2.215 41.296 39.000 0.136 0.000 1.273 244 F HN 0.532 nan 8.300 nan 0.000 0.450 245 T N 4.128 118.874 114.554 0.319 0.000 2.753 245 T HA 0.512 4.866 4.350 0.007 0.000 0.297 245 T C 0.225 175.023 174.700 0.164 0.000 0.981 245 T CA -0.487 61.739 62.100 0.210 0.000 0.956 245 T CB 0.132 69.088 68.868 0.145 0.000 0.936 245 T HN 0.295 nan 8.240 nan 0.000 0.463 246 L N 1.959 123.279 121.223 0.161 0.000 2.482 246 L HA 0.320 4.665 4.340 0.007 0.000 0.273 246 L C 1.288 178.187 176.870 0.048 0.000 1.228 246 L CA -0.292 54.598 54.840 0.083 0.000 0.827 246 L CB 0.246 42.373 42.059 0.114 0.000 1.099 246 L HN 0.730 nan 8.230 nan 0.000 0.494 247 A N 0.620 123.443 122.820 0.005 0.000 2.545 247 A HA 0.377 4.702 4.320 0.007 0.000 0.263 247 A C 0.330 177.915 177.584 0.001 0.000 1.202 247 A CA 0.443 52.481 52.037 0.002 0.000 0.959 247 A CB 0.206 19.194 19.000 -0.021 0.000 1.124 247 A HN 0.721 nan 8.150 nan 0.000 0.543 248 S N -1.706 113.998 115.700 0.008 0.000 2.672 248 S HA 0.397 4.871 4.470 0.007 0.000 0.271 248 S C 0.514 175.134 174.600 0.034 0.000 1.171 248 S CA 0.437 58.644 58.200 0.012 0.000 0.817 248 S CB 0.604 63.799 63.200 -0.008 0.000 1.150 248 S HN 0.660 nan 8.310 nan 0.000 0.478 249 S N -0.561 115.161 115.700 0.037 0.000 2.593 249 S HA 0.202 4.676 4.470 0.007 0.000 0.217 249 S C 0.450 175.090 174.600 0.066 0.000 0.966 249 S CA -0.077 58.157 58.200 0.057 0.000 0.914 249 S CB -0.581 62.649 63.200 0.049 0.000 0.776 249 S HN 0.736 nan 8.310 nan 0.000 0.523 250 K N 1.147 121.572 120.400 0.041 0.000 2.350 250 K HA 0.245 4.569 4.320 0.007 0.000 0.279 250 K C 0.547 177.187 176.600 0.067 0.000 1.027 250 K CA 0.195 56.506 56.287 0.039 0.000 0.969 250 K CB 0.638 33.136 32.500 -0.004 0.000 0.954 250 K HN 0.036 nan 8.250 nan 0.000 0.474 251 T N 2.154 116.785 114.554 0.128 0.000 2.975 251 T HA 0.016 4.370 4.350 0.007 0.000 0.261 251 T C -0.235 174.645 174.700 0.300 0.000 0.984 251 T CA -0.140 62.116 62.100 0.261 0.000 0.911 251 T CB 0.062 69.161 68.868 0.384 0.000 1.127 251 T HN 0.830 nan 8.240 nan 0.000 0.514 252 D N 1.003 121.504 120.400 0.168 0.000 2.447 252 D HA 0.191 4.835 4.640 0.007 0.000 0.265 252 D C 0.151 176.475 176.300 0.040 0.000 1.250 252 D CA -0.424 53.678 54.000 0.170 0.000 1.046 252 D CB 0.604 41.474 40.800 0.116 0.000 1.095 252 D HN -0.039 nan 8.370 nan 0.000 0.555 253 V N -0.131 119.828 119.914 0.075 0.000 2.644 253 V HA 0.305 4.429 4.120 0.007 0.000 0.305 253 V C 1.707 177.733 176.094 -0.113 0.000 1.053 253 V CA 1.357 63.631 62.300 -0.042 0.000 1.186 253 V CB -0.159 31.644 31.823 -0.034 0.000 0.895 253 V HN 1.069 nan 8.190 nan 0.000 0.490 254 G N 3.128 111.812 108.800 -0.193 0.000 2.284 254 G HA2 -0.109 3.855 3.960 0.007 0.000 0.230 254 G HA3 -0.109 3.855 3.960 0.007 0.000 0.230 254 G C 0.602 175.376 174.900 -0.211 0.000 1.021 254 G CA 0.003 44.995 45.100 -0.181 0.000 0.619 254 G HN 1.815 nan 8.290 nan 0.000 0.510 255 A N 2.590 125.275 122.820 -0.224 0.000 2.624 255 A HA 0.453 4.777 4.320 0.007 0.000 0.231 255 A C -0.754 176.670 177.584 -0.266 0.000 1.034 255 A CA 0.891 52.798 52.037 -0.217 0.000 0.754 255 A CB -0.116 18.749 19.000 -0.225 0.000 0.953 255 A HN 0.517 nan 8.150 nan 0.000 0.509 256 P HA 0.394 nan 4.420 nan 0.000 0.274 256 P C -0.800 176.376 177.300 -0.206 0.000 1.237 256 P CA -0.132 62.855 63.100 -0.189 0.000 0.793 256 P CB 0.853 32.482 31.700 -0.119 0.000 0.977 257 I N 1.609 122.055 120.570 -0.207 0.000 2.533 257 I HA 0.073 4.248 4.170 0.007 0.000 0.290 257 I C 1.477 177.545 176.117 -0.081 0.000 1.056 257 I CA -0.483 60.709 61.300 -0.179 0.000 1.057 257 I CB 1.587 39.384 38.000 -0.338 0.000 1.240 257 I HN 0.440 nan 8.210 nan 0.000 0.423 258 S N 3.587 119.277 115.700 -0.017 0.000 2.524 258 S HA 0.442 4.916 4.470 0.007 0.000 0.216 258 S C 0.688 175.311 174.600 0.039 0.000 0.987 258 S CA 0.468 58.674 58.200 0.010 0.000 0.909 258 S CB 0.515 63.730 63.200 0.025 0.000 0.781 258 S HN 1.018 nan 8.310 nan 0.000 0.521 259 G N 0.948 109.792 108.800 0.074 0.000 2.327 259 G HA2 0.380 4.344 3.960 0.007 0.000 0.291 259 G HA3 0.380 4.344 3.960 0.007 0.000 0.291 259 G C -3.501 171.523 174.900 0.207 0.000 1.290 259 G CA -0.652 44.518 45.100 0.117 0.000 0.857 259 G HN 0.114 nan 8.290 nan 0.000 0.520 260 P HA 0.399 nan 4.420 nan 0.000 0.273 260 P C 0.691 178.069 177.300 0.130 0.000 1.250 260 P CA 0.408 63.614 63.100 0.176 0.000 0.793 260 P CB 0.685 32.442 31.700 0.094 0.000 1.011 261 G N 0.511 109.352 108.800 0.067 0.000 2.599 261 G HA2 0.440 4.404 3.960 0.007 0.000 0.264 261 G HA3 0.440 4.404 3.960 0.007 0.000 0.264 261 G C 0.361 175.286 174.900 0.042 0.000 1.200 261 G CA -0.874 44.264 45.100 0.065 0.000 0.896 261 G HN 0.628 nan 8.290 nan 0.000 0.536 262 I N -1.076 119.529 120.570 0.058 0.000 2.892 262 I HA 0.311 4.485 4.170 0.007 0.000 0.287 262 I C -2.257 173.875 176.117 0.025 0.000 1.205 262 I CA -1.477 59.852 61.300 0.049 0.000 1.409 262 I CB 0.294 38.333 38.000 0.066 0.000 1.367 262 I HN 0.138 nan 8.210 nan 0.000 0.597 263 P HA 0.189 nan 4.420 nan 0.000 0.270 263 P C -0.091 177.218 177.300 0.014 0.000 1.223 263 P CA -0.169 62.938 63.100 0.012 0.000 0.785 263 P CB 0.537 32.248 31.700 0.019 0.000 0.923 264 G N 0.799 109.606 108.800 0.011 0.000 2.448 264 G HA2 0.098 4.063 3.960 0.007 0.000 0.285 264 G HA3 0.098 4.063 3.960 0.007 0.000 0.285 264 G C 0.810 175.725 174.900 0.026 0.000 1.176 264 G CA -0.465 44.651 45.100 0.027 0.000 0.852 264 G HN 0.416 nan 8.290 nan 0.000 0.530 265 R N 0.811 121.301 120.500 -0.017 0.000 2.139 265 R HA -0.110 4.234 4.340 0.007 0.000 0.243 265 R C 1.319 177.445 176.300 -0.291 0.000 1.145 265 R CA 1.607 57.585 56.100 -0.203 0.000 0.976 265 R CB -0.124 29.946 30.300 -0.383 0.000 0.866 265 R HN 0.646 nan 8.270 nan 0.000 0.449 266 F N -2.336 117.680 119.950 0.109 0.000 2.553 266 F HA 0.110 4.642 4.527 0.009 0.000 0.282 266 F C 2.461 178.338 175.800 0.129 0.000 1.089 266 F CA 0.363 58.450 58.000 0.145 0.000 1.411 266 F CB -0.312 38.825 39.000 0.228 0.000 1.125 266 F HN -0.136 nan 8.300 nan 0.000 0.610 267 T N -0.335 114.385 114.554 0.277 0.000 2.904 267 T HA -0.099 4.255 4.350 0.007 0.000 0.267 267 T C 0.769 175.542 174.700 0.122 0.000 1.059 267 T CA 0.717 62.914 62.100 0.161 0.000 1.137 267 T CB -0.306 68.596 68.868 0.057 0.000 0.879 267 T HN 0.079 nan 8.240 nan 0.000 0.467 268 K N 1.631 122.086 120.400 0.092 0.000 3.177 268 K HA -0.189 4.135 4.320 0.007 0.000 0.266 268 K C -0.219 176.410 176.600 0.048 0.000 0.937 268 K CA 0.473 56.798 56.287 0.064 0.000 0.702 268 K CB -1.026 31.521 32.500 0.078 0.000 1.365 268 K HN 0.522 nan 8.250 nan 0.000 0.466 269 E N 0.936 121.153 120.200 0.028 0.000 2.287 269 E HA 0.169 4.523 4.350 0.007 0.000 0.274 269 E C -1.076 175.518 176.600 -0.009 0.000 0.896 269 E CA -0.738 55.668 56.400 0.010 0.000 0.788 269 E CB 1.199 30.901 29.700 0.003 0.000 1.244 269 E HN 0.072 nan 8.360 nan 0.000 0.408 270 K N 1.173 121.572 120.400 -0.001 0.000 2.485 270 K HA 0.169 4.493 4.320 0.007 0.000 0.277 270 K C 0.944 177.525 176.600 -0.032 0.000 0.990 270 K CA 1.556 57.840 56.287 -0.004 0.000 0.994 270 K CB 0.464 32.975 32.500 0.018 0.000 0.906 270 K HN 0.831 nan 8.250 nan 0.000 0.488 271 G N 1.828 110.594 108.800 -0.056 0.000 2.253 271 G HA2 -0.284 3.680 3.960 0.007 0.000 0.251 271 G HA3 -0.284 3.680 3.960 0.007 0.000 0.251 271 G C 0.020 174.822 174.900 -0.162 0.000 0.998 271 G CA 0.525 45.555 45.100 -0.116 0.000 0.621 271 G HN 0.669 nan 8.290 nan 0.000 0.524 272 I N -1.853 118.640 120.570 -0.127 0.000 2.934 272 I HA 0.895 5.069 4.170 0.007 0.000 0.306 272 I C -0.686 175.365 176.117 -0.109 0.000 1.110 272 I CA -1.656 59.568 61.300 -0.126 0.000 1.019 272 I CB 2.080 39.971 38.000 -0.182 0.000 1.227 272 I HN 0.046 nan 8.210 nan 0.000 0.434 273 L N 4.002 125.170 121.223 -0.091 0.000 2.493 273 L HA 0.752 5.096 4.340 0.007 0.000 0.265 273 L C -0.034 176.763 176.870 -0.122 0.000 0.954 273 L CA -0.983 53.778 54.840 -0.132 0.000 0.844 273 L CB 1.971 43.906 42.059 -0.206 0.000 1.302 273 L HN 0.999 nan 8.230 nan 0.000 0.405 274 A N 1.189 123.847 122.820 -0.270 0.000 2.406 274 A HA 0.109 4.433 4.320 0.007 0.000 0.243 274 A C 0.427 177.808 177.584 -0.337 0.000 1.082 274 A CA 0.237 52.033 52.037 -0.403 0.000 0.786 274 A CB 0.102 18.474 19.000 -1.047 0.000 1.029 274 A HN 0.762 nan 8.150 nan 0.000 0.495 275 Y N 1.344 121.471 120.300 -0.288 0.000 2.181 275 Y HA -0.298 4.257 4.550 0.007 0.000 0.288 275 Y C 2.048 177.844 175.900 -0.173 0.000 1.146 275 Y CA 2.719 60.728 58.100 -0.152 0.000 1.164 275 Y CB -0.763 37.691 38.460 -0.011 0.000 0.982 275 Y HN 0.816 nan 8.280 nan 0.000 0.515 276 Y N -0.743 119.407 120.300 -0.251 0.000 2.403 276 Y HA -0.049 4.505 4.550 0.007 0.000 0.291 276 Y C 1.799 177.421 175.900 -0.463 0.000 1.143 276 Y CA 1.114 58.934 58.100 -0.466 0.000 1.257 276 Y CB -1.236 36.812 38.460 -0.687 0.000 0.984 276 Y HN 0.203 nan 8.280 nan 0.000 0.550 277 E N 0.700 120.651 120.200 -0.414 0.000 2.112 277 E HA -0.034 4.320 4.350 0.007 0.000 0.190 277 E C 2.071 178.592 176.600 -0.131 0.000 0.979 277 E CA 1.015 57.323 56.400 -0.153 0.000 0.814 277 E CB -0.153 29.439 29.700 -0.180 0.000 0.762 277 E HN 0.537 nan 8.360 nan 0.000 0.460 278 I N 0.830 121.229 120.570 -0.284 0.000 2.454 278 I HA -0.286 3.888 4.170 0.007 0.000 0.254 278 I C 2.185 178.119 176.117 -0.305 0.000 1.156 278 I CA 0.481 61.577 61.300 -0.340 0.000 1.433 278 I CB -0.142 37.583 38.000 -0.459 0.000 1.082 278 I HN 0.249 nan 8.210 nan 0.000 0.432 279 c N 0.311 118.685 118.600 -0.377 0.000 2.446 279 c HA -0.177 4.397 4.570 0.007 0.000 0.277 279 c C 2.556 176.541 174.090 -0.175 0.000 1.275 279 c CA 1.262 57.401 56.329 -0.316 0.000 1.727 279 c CB -0.912 41.427 42.510 -0.284 0.000 2.010 279 c HN 0.558 nan 8.230 nan 0.000 0.486 280 D N -0.228 120.178 120.400 0.009 0.000 2.123 280 D HA -0.157 4.488 4.640 0.007 0.000 0.200 280 D C 1.871 178.224 176.300 0.087 0.000 0.976 280 D CA 0.932 55.020 54.000 0.146 0.000 0.831 280 D CB -0.361 40.603 40.800 0.274 0.000 0.974 280 D HN 0.467 nan 8.370 nan 0.000 0.469 281 F N 0.355 120.247 119.950 -0.097 0.000 2.154 281 F HA -0.176 4.355 4.527 0.007 0.000 0.301 281 F C 1.763 177.465 175.800 -0.163 0.000 1.087 281 F CA 0.853 58.786 58.000 -0.112 0.000 1.274 281 F CB -0.123 38.785 39.000 -0.153 0.000 1.009 281 F HN 0.006 nan 8.300 nan 0.000 0.485 282 L N 0.483 121.658 121.223 -0.081 0.000 2.129 282 L HA -0.225 4.119 4.340 0.007 0.000 0.212 282 L C 0.857 177.553 176.870 -0.290 0.000 1.087 282 L CA 1.240 55.952 54.840 -0.215 0.000 0.757 282 L CB -1.674 40.229 42.059 -0.260 0.000 0.896 282 L HN 0.121 nan 8.230 nan 0.000 0.434 283 H N 0.336 119.329 119.070 -0.128 0.000 3.138 283 H HA 0.271 4.831 4.556 0.006 0.000 0.275 283 H C 1.487 176.711 175.328 -0.172 0.000 0.997 283 H CA 0.802 56.779 56.048 -0.118 0.000 1.460 283 H CB -0.210 29.505 29.762 -0.078 0.000 1.524 283 H HN 0.336 nan 8.280 nan 0.000 0.532 284 G N 2.094 110.870 108.800 -0.039 0.000 2.157 284 G HA2 -0.195 3.769 3.960 0.007 0.000 0.248 284 G HA3 -0.195 3.769 3.960 0.007 0.000 0.248 284 G C 0.396 175.197 174.900 -0.166 0.000 0.979 284 G CA 0.057 45.101 45.100 -0.092 0.000 0.650 284 G HN 0.909 nan 8.290 nan 0.000 0.529 285 A N -0.360 122.331 122.820 -0.214 0.000 2.294 285 A HA 0.872 5.197 4.320 0.007 0.000 0.330 285 A C 0.367 177.852 177.584 -0.166 0.000 1.133 285 A CA 0.473 52.368 52.037 -0.238 0.000 0.836 285 A CB 1.024 19.834 19.000 -0.318 0.000 1.190 285 A HN 0.696 nan 8.150 nan 0.000 0.492 286 T N 1.760 116.210 114.554 -0.174 0.000 2.795 286 T HA 0.551 4.905 4.350 0.007 0.000 0.282 286 T C 0.230 174.657 174.700 -0.456 0.000 0.980 286 T CA -0.049 61.896 62.100 -0.258 0.000 1.012 286 T CB 0.908 69.646 68.868 -0.217 0.000 0.936 286 T HN 0.865 nan 8.240 nan 0.000 0.457 287 T N 1.250 115.520 114.554 -0.473 0.000 2.824 287 T HA 0.610 4.964 4.350 0.007 0.000 0.280 287 T C -0.739 173.543 174.700 -0.697 0.000 0.995 287 T CA -0.887 60.917 62.100 -0.493 0.000 1.009 287 T CB 0.881 69.626 68.868 -0.205 0.000 0.955 287 T HN 0.554 nan 8.240 nan 0.000 0.452 288 H N 1.466 120.180 119.070 -0.592 0.000 2.855 288 H HA 0.725 5.285 4.556 0.006 0.000 0.363 288 H C -0.501 174.429 175.328 -0.664 0.000 1.185 288 H CA -1.112 54.505 56.048 -0.718 0.000 1.174 288 H CB 2.075 31.100 29.762 -1.229 0.000 1.857 288 H HN 0.727 nan 8.280 nan 0.000 0.565 289 R N 1.348 121.696 120.500 -0.254 0.000 2.518 289 R HA 0.210 4.554 4.340 0.007 0.000 0.287 289 R C -1.484 174.827 176.300 0.019 0.000 1.135 289 R CA -0.599 55.406 56.100 -0.159 0.000 0.967 289 R CB 0.685 30.931 30.300 -0.090 0.000 1.212 289 R HN 0.227 nan 8.270 nan 0.000 0.422 290 F N 5.313 125.392 119.950 0.215 0.000 2.506 290 F HA 0.090 4.621 4.527 0.007 0.000 0.369 290 F C 1.882 177.729 175.800 0.078 0.000 1.114 290 F CA -0.219 57.879 58.000 0.163 0.000 1.121 290 F CB 0.618 39.701 39.000 0.139 0.000 1.104 290 F HN 0.562 nan 8.300 nan 0.000 0.564 291 R N 0.475 121.120 120.500 0.242 0.000 2.081 291 R HA -0.143 4.202 4.340 0.007 0.000 0.235 291 R C 1.191 177.570 176.300 0.132 0.000 1.131 291 R CA 1.702 57.887 56.100 0.142 0.000 0.960 291 R CB -0.437 29.922 30.300 0.099 0.000 0.856 291 R HN 0.330 nan 8.270 nan 0.000 0.436 292 D N 1.007 121.485 120.400 0.129 0.000 2.106 292 D HA -0.171 4.474 4.640 0.007 0.000 0.191 292 D C 1.915 178.294 176.300 0.132 0.000 0.997 292 D CA 1.658 55.705 54.000 0.079 0.000 0.834 292 D CB -0.170 40.648 40.800 0.028 0.000 0.956 292 D HN 0.444 nan 8.370 nan 0.000 0.448 293 Q N -0.458 119.420 119.800 0.130 0.000 2.424 293 Q HA 0.132 4.477 4.340 0.007 0.000 0.204 293 Q C -0.110 175.938 176.000 0.080 0.000 0.933 293 Q CA 0.022 55.885 55.803 0.100 0.000 0.929 293 Q CB 0.334 29.066 28.738 -0.011 0.000 1.037 293 Q HN 0.233 nan 8.270 nan 0.000 0.511 294 Q N -0.649 119.224 119.800 0.123 0.000 2.478 294 Q HA -0.142 4.202 4.340 0.007 0.000 0.286 294 Q C -1.089 174.884 176.000 -0.046 0.000 1.299 294 Q CA 0.505 56.344 55.803 0.061 0.000 0.826 294 Q CB -2.321 26.469 28.738 0.087 0.000 1.199 294 Q HN 0.278 nan 8.270 nan 0.000 0.451 295 V N -3.723 116.157 119.914 -0.057 0.000 2.925 295 V HA 0.864 4.988 4.120 0.007 0.000 0.311 295 V C -2.525 173.478 176.094 -0.152 0.000 1.104 295 V CA -2.269 59.893 62.300 -0.230 0.000 0.954 295 V CB 2.317 33.733 31.823 -0.678 0.000 1.022 295 V HN -0.021 nan 8.190 nan 0.000 0.427 296 P HA 0.584 nan 4.420 nan 0.000 0.283 296 P C -1.873 175.253 177.300 -0.289 0.000 1.271 296 P CA -0.272 62.615 63.100 -0.355 0.000 0.841 296 P CB 1.555 32.918 31.700 -0.562 0.000 1.122 297 Y N -1.834 118.239 120.300 -0.377 0.000 2.581 297 Y HA 0.800 5.354 4.550 0.006 0.000 0.337 297 Y C -1.956 173.801 175.900 -0.237 0.000 1.108 297 Y CA -1.423 56.450 58.100 -0.378 0.000 1.033 297 Y CB 0.740 38.761 38.460 -0.732 0.000 1.318 297 Y HN 0.652 nan 8.280 nan 0.000 0.459 298 A N 1.450 124.166 122.820 -0.174 0.000 2.515 298 A HA 0.957 5.281 4.320 0.007 0.000 0.296 298 A C -1.085 176.458 177.584 -0.068 0.000 1.094 298 A CA -0.553 51.389 52.037 -0.158 0.000 0.718 298 A CB 1.637 20.667 19.000 0.051 0.000 1.307 298 A HN 1.012 nan 8.150 nan 0.000 0.408 299 T N 0.266 114.836 114.554 0.027 0.000 2.896 299 T HA 0.804 5.159 4.350 0.007 0.000 0.297 299 T C -0.889 173.874 174.700 0.106 0.000 1.108 299 T CA -0.880 61.333 62.100 0.189 0.000 1.004 299 T CB 1.895 70.938 68.868 0.290 0.000 1.159 299 T HN 0.748 nan 8.240 nan 0.000 0.499 300 K N 0.588 121.068 120.400 0.132 0.000 2.578 300 K HA 0.450 4.774 4.320 0.007 0.000 0.263 300 K C 0.433 177.069 176.600 0.060 0.000 0.973 300 K CA 0.345 56.615 56.287 -0.029 0.000 0.909 300 K CB 1.038 33.326 32.500 -0.352 0.000 1.326 300 K HN 1.159 nan 8.250 nan 0.000 0.440 301 G N 3.892 112.723 108.800 0.050 0.000 2.583 301 G HA2 -0.388 3.576 3.960 0.007 0.000 0.292 301 G HA3 -0.388 3.576 3.960 0.007 0.000 0.292 301 G C -0.011 174.966 174.900 0.127 0.000 1.203 301 G CA 0.666 45.811 45.100 0.074 0.000 0.987 301 G HN 0.875 nan 8.290 nan 0.000 0.554 302 N N 0.822 119.606 118.700 0.139 0.000 2.321 302 N HA 0.223 4.968 4.740 0.007 0.000 0.242 302 N C 0.035 175.680 175.510 0.225 0.000 1.141 302 N CA 0.234 53.383 53.050 0.165 0.000 0.864 302 N CB 0.667 39.228 38.487 0.123 0.000 1.100 302 N HN 0.556 nan 8.380 nan 0.000 0.510 303 Q N 0.451 120.416 119.800 0.274 0.000 2.325 303 Q HA 0.232 4.576 4.340 0.007 0.000 0.262 303 Q C -1.484 174.782 176.000 0.444 0.000 0.968 303 Q CA -0.249 55.759 55.803 0.342 0.000 0.877 303 Q CB 1.683 30.648 28.738 0.377 0.000 1.253 303 Q HN 0.462 nan 8.270 nan 0.000 0.448 304 W N 3.776 125.221 121.300 0.241 0.000 2.417 304 W HA 0.541 5.204 4.660 0.005 0.000 0.315 304 W C -1.223 175.404 176.519 0.180 0.000 1.045 304 W CA -0.563 56.946 57.345 0.274 0.000 1.221 304 W CB 1.100 30.740 29.460 0.301 0.000 1.309 304 W HN 0.267 nan 8.180 nan 0.000 0.453 305 V N 5.923 125.723 119.914 -0.191 0.000 2.487 305 V HA 0.727 4.852 4.120 0.007 0.000 0.298 305 V C -0.065 175.798 176.094 -0.386 0.000 1.028 305 V CA -0.973 61.155 62.300 -0.286 0.000 0.860 305 V CB 1.205 32.722 31.823 -0.511 0.000 0.991 305 V HN 0.658 nan 8.190 nan 0.000 0.427 306 A N 5.607 128.291 122.820 -0.226 0.000 2.271 306 A HA 0.921 5.245 4.320 0.007 0.000 0.317 306 A C -0.897 176.648 177.584 -0.065 0.000 1.245 306 A CA -0.340 51.520 52.037 -0.295 0.000 0.857 306 A CB 0.569 19.424 19.000 -0.242 0.000 1.175 306 A HN 1.171 nan 8.150 nan 0.000 0.512 307 Y N -0.513 119.721 120.300 -0.110 0.000 2.900 307 Y HA 0.770 5.324 4.550 0.007 0.000 0.318 307 Y C -1.512 174.490 175.900 0.171 0.000 1.457 307 Y CA -1.804 56.332 58.100 0.061 0.000 1.082 307 Y CB 0.514 38.989 38.460 0.025 0.000 1.419 307 Y HN 0.451 nan 8.280 nan 0.000 0.459 308 D N 1.085 121.545 120.400 0.100 0.000 2.502 308 D HA 0.370 5.014 4.640 0.007 0.000 0.249 308 D C -1.383 174.917 176.300 -0.000 0.000 1.092 308 D CA -0.454 53.505 54.000 -0.069 0.000 0.839 308 D CB 1.500 42.251 40.800 -0.082 0.000 1.264 308 D HN 0.616 nan 8.370 nan 0.000 0.511 309 D N 0.441 120.810 120.400 -0.053 0.000 2.569 309 D HA 0.136 4.781 4.640 0.007 0.000 0.266 309 D C 0.954 177.226 176.300 -0.048 0.000 1.164 309 D CA -0.530 53.504 54.000 0.057 0.000 1.071 309 D CB 0.579 41.496 40.800 0.194 0.000 1.183 309 D HN 0.208 nan 8.370 nan 0.000 0.613 310 Q N -0.614 119.189 119.800 0.006 0.000 2.112 310 Q HA -0.231 4.113 4.340 0.007 0.000 0.206 310 Q C 1.748 177.742 176.000 -0.010 0.000 0.987 310 Q CA 2.190 57.990 55.803 -0.005 0.000 0.858 310 Q CB -0.174 28.590 28.738 0.043 0.000 0.905 310 Q HN 0.763 nan 8.270 nan 0.000 0.420 311 E N 0.130 120.329 120.200 -0.002 0.000 2.230 311 E HA -0.100 4.254 4.350 0.007 0.000 0.192 311 E C 1.897 178.481 176.600 -0.028 0.000 0.987 311 E CA 1.175 57.571 56.400 -0.007 0.000 0.841 311 E CB -0.077 29.625 29.700 0.004 0.000 0.783 311 E HN 0.215 nan 8.360 nan 0.000 0.481 312 S N 0.386 116.053 115.700 -0.055 0.000 2.428 312 S HA -0.058 4.416 4.470 0.007 0.000 0.230 312 S C 2.057 176.611 174.600 -0.076 0.000 1.014 312 S CA 0.761 58.912 58.200 -0.082 0.000 0.957 312 S CB -0.225 62.895 63.200 -0.133 0.000 0.784 312 S HN 0.167 nan 8.310 nan 0.000 0.499 313 V N 2.124 121.997 119.914 -0.068 0.000 2.488 313 V HA -0.029 4.096 4.120 0.007 0.000 0.246 313 V C 2.602 178.675 176.094 -0.035 0.000 1.046 313 V CA 1.407 63.672 62.300 -0.058 0.000 1.053 313 V CB -0.451 31.329 31.823 -0.071 0.000 0.679 313 V HN 0.461 nan 8.190 nan 0.000 0.458 314 K N 0.007 120.392 120.400 -0.024 0.000 2.148 314 K HA -0.135 4.189 4.320 0.007 0.000 0.204 314 K C 1.894 178.491 176.600 -0.005 0.000 1.050 314 K CA 1.019 57.299 56.287 -0.011 0.000 0.942 314 K CB -0.429 32.070 32.500 -0.001 0.000 0.724 314 K HN 0.521 nan 8.250 nan 0.000 0.446 315 N N 1.262 119.957 118.700 -0.008 0.000 2.080 315 N HA -0.132 4.612 4.740 0.007 0.000 0.189 315 N C 1.651 177.168 175.510 0.012 0.000 1.036 315 N CA 1.170 54.224 53.050 0.007 0.000 0.846 315 N CB 0.114 38.594 38.487 -0.012 0.000 1.015 315 N HN 0.168 nan 8.380 nan 0.000 0.423 316 K N 0.805 121.185 120.400 -0.033 0.000 2.063 316 K HA -0.086 4.239 4.320 0.007 0.000 0.208 316 K C 2.118 178.749 176.600 0.053 0.000 1.048 316 K CA 1.248 57.517 56.287 -0.029 0.000 0.928 316 K CB -0.130 32.335 32.500 -0.059 0.000 0.713 316 K HN 0.160 nan 8.250 nan 0.000 0.442 317 A N 1.535 124.360 122.820 0.009 0.000 1.902 317 A HA -0.192 4.132 4.320 0.007 0.000 0.217 317 A C 2.083 179.646 177.584 -0.035 0.000 1.181 317 A CA 1.441 53.462 52.037 -0.026 0.000 0.623 317 A CB -0.424 18.547 19.000 -0.049 0.000 0.818 317 A HN 0.199 nan 8.150 nan 0.000 0.443 318 R N -2.200 118.303 120.500 0.005 0.000 2.073 318 R HA -0.169 4.175 4.340 0.007 0.000 0.234 318 R C 2.172 178.500 176.300 0.048 0.000 1.134 318 R CA 1.802 57.909 56.100 0.013 0.000 0.952 318 R CB -0.564 29.763 30.300 0.044 0.000 0.850 318 R HN 0.723 nan 8.270 nan 0.000 0.433 319 Y N 1.745 122.026 120.300 -0.031 0.000 2.070 319 Y HA -0.280 4.274 4.550 0.007 0.000 0.280 319 Y C 2.122 178.009 175.900 -0.022 0.000 1.148 319 Y CA 1.907 59.998 58.100 -0.014 0.000 1.125 319 Y CB -0.487 37.937 38.460 -0.060 0.000 0.975 319 Y HN 0.074 nan 8.280 nan 0.000 0.492 320 L N 0.360 121.618 121.223 0.058 0.000 2.081 320 L HA -0.289 4.055 4.340 0.007 0.000 0.212 320 L C 2.182 178.975 176.870 -0.129 0.000 1.080 320 L CA 2.168 56.983 54.840 -0.042 0.000 0.754 320 L CB -0.488 41.593 42.059 0.037 0.000 0.893 320 L HN 0.288 nan 8.230 nan 0.000 0.433 321 K N -0.018 120.285 120.400 -0.161 0.000 2.057 321 K HA -0.111 4.214 4.320 0.007 0.000 0.206 321 K C 1.879 178.453 176.600 -0.042 0.000 1.050 321 K CA 1.568 57.769 56.287 -0.143 0.000 0.935 321 K CB -0.133 32.241 32.500 -0.210 0.000 0.715 321 K HN 0.410 nan 8.250 nan 0.000 0.439 322 N N 0.758 119.401 118.700 -0.095 0.000 2.289 322 N HA -0.130 4.614 4.740 0.007 0.000 0.184 322 N C 1.244 176.676 175.510 -0.129 0.000 1.016 322 N CA 1.051 54.047 53.050 -0.088 0.000 0.872 322 N CB 0.021 38.457 38.487 -0.085 0.000 0.973 322 N HN 0.147 nan 8.380 nan 0.000 0.433 323 R N 0.772 121.136 120.500 -0.227 0.000 2.317 323 R HA 0.152 4.497 4.340 0.007 0.000 0.208 323 R C -0.193 176.061 176.300 -0.078 0.000 0.914 323 R CA -0.010 55.971 56.100 -0.198 0.000 1.060 323 R CB 0.220 30.310 30.300 -0.351 0.000 1.015 323 R HN 0.226 nan 8.270 nan 0.000 0.498 324 Q N 0.729 120.518 119.800 -0.018 0.000 2.463 324 Q HA -0.191 4.153 4.340 0.007 0.000 0.299 324 Q C -0.669 175.381 176.000 0.083 0.000 1.353 324 Q CA 0.508 56.352 55.803 0.070 0.000 0.828 324 Q CB -1.840 26.919 28.738 0.035 0.000 1.157 324 Q HN 0.383 nan 8.270 nan 0.000 0.436 325 L N -1.165 120.117 121.223 0.098 0.000 2.454 325 L HA 0.417 4.761 4.340 0.007 0.000 0.256 325 L C 1.700 178.675 176.870 0.176 0.000 1.136 325 L CA 0.323 55.221 54.840 0.096 0.000 0.804 325 L CB 0.235 42.334 42.059 0.066 0.000 1.181 325 L HN 0.316 nan 8.230 nan 0.000 0.469 326 A N 0.483 123.374 122.820 0.119 0.000 1.969 326 A HA 0.302 4.626 4.320 0.007 0.000 0.218 326 A C 0.936 178.627 177.584 0.178 0.000 1.169 326 A CA 1.473 53.575 52.037 0.109 0.000 0.635 326 A CB -0.360 18.670 19.000 0.049 0.000 0.810 326 A HN 0.976 nan 8.150 nan 0.000 0.445 327 G N -3.152 105.735 108.800 0.144 0.000 2.344 327 G HA2 0.585 4.549 3.960 0.007 0.000 0.282 327 G HA3 0.585 4.549 3.960 0.007 0.000 0.282 327 G C -0.996 173.925 174.900 0.035 0.000 1.281 327 G CA -0.071 45.094 45.100 0.109 0.000 0.877 327 G HN 1.168 nan 8.290 nan 0.000 0.494 328 A N -0.429 122.399 122.820 0.014 0.000 2.354 328 A HA 0.877 5.201 4.320 0.007 0.000 0.321 328 A C -0.308 177.308 177.584 0.052 0.000 1.125 328 A CA -0.541 51.519 52.037 0.037 0.000 0.799 328 A CB 1.904 20.920 19.000 0.026 0.000 1.293 328 A HN 1.405 nan 8.150 nan 0.000 0.452 329 M N 2.268 121.943 119.600 0.126 0.000 2.393 329 M HA 0.605 5.089 4.480 0.007 0.000 0.316 329 M C -2.088 174.371 176.300 0.266 0.000 1.087 329 M CA -0.511 54.914 55.300 0.207 0.000 0.937 329 M CB 1.502 34.286 32.600 0.308 0.000 1.668 329 M HN 0.402 nan 8.290 nan 0.000 0.438 330 V N 5.395 125.475 119.914 0.278 0.000 2.495 330 V HA 0.517 4.641 4.120 0.007 0.000 0.298 330 V C -1.243 175.075 176.094 0.373 0.000 1.031 330 V CA -0.545 61.909 62.300 0.257 0.000 0.871 330 V CB 2.072 33.971 31.823 0.127 0.000 0.988 330 V HN 0.870 nan 8.190 nan 0.000 0.432 331 W N 6.052 127.439 121.300 0.145 0.000 2.543 331 W HA 0.791 5.455 4.660 0.006 0.000 0.318 331 W C -0.770 175.806 176.519 0.095 0.000 1.002 331 W CA -0.514 56.894 57.345 0.105 0.000 1.302 331 W CB 1.644 31.128 29.460 0.040 0.000 1.299 331 W HN 0.713 nan 8.180 nan 0.000 0.424 332 A N 4.907 127.604 122.820 -0.206 0.000 2.594 332 A HA 0.472 4.796 4.320 0.007 0.000 0.291 332 A C 0.251 177.729 177.584 -0.176 0.000 1.105 332 A CA -0.652 51.118 52.037 -0.446 0.000 0.694 332 A CB 1.397 19.684 19.000 -1.188 0.000 1.291 332 A HN 0.583 nan 8.150 nan 0.000 0.410 333 L N -0.076 121.080 121.223 -0.111 0.000 2.081 333 L HA -0.208 4.136 4.340 0.007 0.000 0.212 333 L C 1.916 178.871 176.870 0.142 0.000 1.080 333 L CA 2.455 57.358 54.840 0.106 0.000 0.754 333 L CB -0.488 41.627 42.059 0.094 0.000 0.893 333 L HN 1.027 nan 8.230 nan 0.000 0.433 334 D N -0.932 119.373 120.400 -0.158 0.000 2.363 334 D HA -0.105 4.540 4.640 0.007 0.000 0.226 334 D C 1.755 178.053 176.300 -0.002 0.000 1.020 334 D CA 0.547 54.366 54.000 -0.301 0.000 0.892 334 D CB -0.027 40.424 40.800 -0.582 0.000 0.900 334 D HN 0.326 nan 8.370 nan 0.000 0.531 335 L N -0.761 120.488 121.223 0.043 0.000 2.638 335 L HA 0.211 4.556 4.340 0.007 0.000 0.232 335 L C 0.928 177.911 176.870 0.188 0.000 1.099 335 L CA -0.290 54.585 54.840 0.058 0.000 0.883 335 L CB 0.118 42.169 42.059 -0.012 0.000 1.136 335 L HN 0.065 nan 8.230 nan 0.000 0.492 336 D N 0.475 121.068 120.400 0.322 0.000 2.377 336 D HA -0.033 4.611 4.640 0.007 0.000 0.245 336 D C -0.348 176.229 176.300 0.462 0.000 1.196 336 D CA -0.141 54.094 54.000 0.391 0.000 0.962 336 D CB 1.074 42.124 40.800 0.418 0.000 1.127 336 D HN -0.157 nan 8.370 nan 0.000 0.471 337 D N 0.944 121.561 120.400 0.363 0.000 2.498 337 D HA -0.003 4.642 4.640 0.007 0.000 0.229 337 D C 0.985 177.175 176.300 -0.183 0.000 1.188 337 D CA -0.305 53.769 54.000 0.124 0.000 1.028 337 D CB -0.879 40.011 40.800 0.152 0.000 1.087 337 D HN 0.320 nan 8.370 nan 0.000 0.510 338 F N 1.234 120.964 119.950 -0.367 0.000 2.325 338 F HA 0.097 4.628 4.527 0.007 0.000 0.299 338 F C 1.802 177.245 175.800 -0.595 0.000 1.090 338 F CA 0.401 57.835 58.000 -0.943 0.000 1.392 338 F CB -0.341 38.257 39.000 -0.670 0.000 1.053 338 F HN 0.070 nan 8.300 nan 0.000 0.521 339 R N 0.526 120.548 120.500 -0.797 0.000 2.127 339 R HA 0.214 4.559 4.340 0.007 0.000 0.217 339 R C 1.652 177.783 176.300 -0.282 0.000 1.074 339 R CA 0.726 56.546 56.100 -0.466 0.000 0.991 339 R CB -0.510 29.477 30.300 -0.523 0.000 0.895 339 R HN 0.539 nan 8.270 nan 0.000 0.450 340 G N 0.937 109.588 108.800 -0.247 0.000 2.137 340 G HA2 -0.266 3.698 3.960 0.007 0.000 0.237 340 G HA3 -0.266 3.698 3.960 0.007 0.000 0.237 340 G C 0.586 175.422 174.900 -0.107 0.000 1.002 340 G CA 0.738 45.769 45.100 -0.116 0.000 0.702 340 G HN 0.465 nan 8.290 nan 0.000 0.515 341 T N -3.682 110.769 114.554 -0.170 0.000 3.132 341 T HA 0.573 4.927 4.350 0.007 0.000 0.274 341 T C 1.296 175.771 174.700 -0.374 0.000 1.011 341 T CA 0.420 62.359 62.100 -0.267 0.000 0.899 341 T CB -0.090 68.547 68.868 -0.384 0.000 1.089 341 T HN 0.168 nan 8.240 nan 0.000 0.543 342 F N 0.790 120.644 119.950 -0.159 0.000 2.680 342 F HA 0.386 4.917 4.527 0.006 0.000 0.290 342 F C 1.005 176.764 175.800 -0.067 0.000 1.114 342 F CA -0.704 57.230 58.000 -0.110 0.000 1.333 342 F CB 0.680 39.605 39.000 -0.125 0.000 1.091 342 F HN 0.229 nan 8.300 nan 0.000 0.606 343 c N 1.575 120.237 118.600 0.103 0.000 2.376 343 c HA 0.668 5.242 4.570 0.007 0.000 0.341 343 c C 1.395 175.514 174.090 0.049 0.000 1.106 343 c CA -0.728 55.626 56.329 0.042 0.000 1.631 343 c CB -1.044 41.477 42.510 0.019 0.000 1.649 343 c HN 0.833 nan 8.230 nan 0.000 0.456 344 G N 2.978 111.809 108.800 0.053 0.000 2.685 344 G HA2 -0.295 3.669 3.960 0.007 0.000 0.329 344 G HA3 -0.295 3.669 3.960 0.007 0.000 0.329 344 G C 0.340 175.259 174.900 0.032 0.000 1.271 344 G CA 0.664 45.793 45.100 0.048 0.000 1.003 344 G HN 1.012 nan 8.290 nan 0.000 0.549 345 Q N 0.867 120.691 119.800 0.040 0.000 2.821 345 Q HA -0.134 4.210 4.340 0.007 0.000 0.401 345 Q C 0.163 176.177 176.000 0.024 0.000 1.310 345 Q CA 1.476 57.301 55.803 0.036 0.000 1.077 345 Q CB -0.105 28.665 28.738 0.053 0.000 1.228 345 Q HN 0.639 nan 8.270 nan 0.000 0.513 346 N N 1.120 119.829 118.700 0.014 0.000 2.375 346 N HA 0.208 4.952 4.740 0.007 0.000 0.220 346 N C -0.491 175.027 175.510 0.013 0.000 1.170 346 N CA -0.015 53.035 53.050 -0.000 0.000 0.833 346 N CB 0.215 38.697 38.487 -0.009 0.000 1.069 346 N HN 0.427 nan 8.380 nan 0.000 0.479 347 L N -0.041 121.204 121.223 0.037 0.000 2.371 347 L HA 0.245 4.589 4.340 0.007 0.000 0.272 347 L C 0.276 177.182 176.870 0.059 0.000 1.124 347 L CA -0.072 54.804 54.840 0.060 0.000 0.816 347 L CB 1.015 43.124 42.059 0.083 0.000 1.129 347 L HN 0.014 nan 8.230 nan 0.000 0.448 348 T N 3.823 118.425 114.554 0.081 0.000 2.799 348 T HA 0.347 4.701 4.350 0.007 0.000 0.286 348 T C -0.440 174.384 174.700 0.207 0.000 0.973 348 T CA 0.020 62.146 62.100 0.044 0.000 1.035 348 T CB -0.028 68.878 68.868 0.063 0.000 0.932 348 T HN 0.441 nan 8.240 nan 0.000 0.469 349 F N 4.324 124.356 119.950 0.137 0.000 2.905 349 F HA -0.148 4.384 4.527 0.007 0.000 0.311 349 F C -1.338 174.534 175.800 0.119 0.000 1.005 349 F CA -0.110 57.978 58.000 0.147 0.000 1.029 349 F CB -1.362 37.712 39.000 0.123 0.000 1.151 349 F HN 0.519 nan 8.300 nan 0.000 0.805 350 P HA -0.219 nan 4.420 nan 0.000 0.215 350 P C 1.871 179.250 177.300 0.133 0.000 1.157 350 P CA 1.437 64.656 63.100 0.199 0.000 0.874 350 P CB 0.327 32.172 31.700 0.241 0.000 0.790 351 L N -0.193 121.077 121.223 0.079 0.000 2.017 351 L HA -0.092 4.253 4.340 0.007 0.000 0.208 351 L C 2.646 179.530 176.870 0.024 0.000 1.073 351 L CA 2.199 57.010 54.840 -0.049 0.000 0.745 351 L CB -1.981 39.945 42.059 -0.221 0.000 0.894 351 L HN -0.010 nan 8.230 nan 0.000 0.432 352 T N -1.484 113.129 114.554 0.098 0.000 2.867 352 T HA -0.121 4.233 4.350 0.007 0.000 0.268 352 T C 2.000 176.728 174.700 0.047 0.000 1.057 352 T CA 1.375 63.512 62.100 0.062 0.000 1.136 352 T CB -0.193 68.697 68.868 0.036 0.000 0.874 352 T HN 0.302 nan 8.240 nan 0.000 0.466 353 S N 1.694 117.446 115.700 0.086 0.000 2.383 353 S HA 0.043 4.517 4.470 0.007 0.000 0.227 353 S C 2.633 177.261 174.600 0.046 0.000 1.026 353 S CA 0.775 59.018 58.200 0.072 0.000 0.981 353 S CB -0.532 62.733 63.200 0.107 0.000 0.818 353 S HN 0.600 nan 8.310 nan 0.000 0.472 354 A N 1.460 124.305 122.820 0.040 0.000 1.908 354 A HA -0.056 4.269 4.320 0.007 0.000 0.218 354 A C 2.352 179.941 177.584 0.007 0.000 1.181 354 A CA 1.543 53.594 52.037 0.022 0.000 0.627 354 A CB -0.997 18.010 19.000 0.012 0.000 0.818 354 A HN 0.334 nan 8.150 nan 0.000 0.445 355 V N 0.272 120.188 119.914 0.003 0.000 2.295 355 V HA -0.275 3.849 4.120 0.007 0.000 0.246 355 V C 2.571 178.659 176.094 -0.010 0.000 1.049 355 V CA 2.385 64.680 62.300 -0.009 0.000 1.024 355 V CB -0.597 31.224 31.823 -0.002 0.000 0.648 355 V HN 0.643 nan 8.190 nan 0.000 0.447 356 K N -0.419 119.984 120.400 0.006 0.000 2.097 356 K HA -0.226 4.098 4.320 0.007 0.000 0.206 356 K C 1.812 178.422 176.600 0.016 0.000 1.049 356 K CA 1.819 58.114 56.287 0.013 0.000 0.933 356 K CB -0.191 32.322 32.500 0.022 0.000 0.717 356 K HN 0.458 nan 8.250 nan 0.000 0.442 357 D N 0.185 120.596 120.400 0.017 0.000 2.084 357 D HA -0.136 4.508 4.640 0.007 0.000 0.194 357 D C 1.925 178.230 176.300 0.007 0.000 0.990 357 D CA 1.073 55.084 54.000 0.018 0.000 0.826 357 D CB -0.238 40.575 40.800 0.022 0.000 0.971 357 D HN -0.027 nan 8.370 nan 0.000 0.453 358 V N 0.763 120.673 119.914 -0.008 0.000 2.392 358 V HA -0.206 3.919 4.120 0.007 0.000 0.249 358 V C 2.363 178.424 176.094 -0.056 0.000 1.059 358 V CA 1.008 63.292 62.300 -0.027 0.000 1.051 358 V CB -0.329 31.470 31.823 -0.039 0.000 0.658 358 V HN 0.155 nan 8.190 nan 0.000 0.455 359 L N 0.330 121.512 121.223 -0.068 0.000 2.201 359 L HA 0.013 4.357 4.340 0.007 0.000 0.212 359 L C 2.396 179.292 176.870 0.044 0.000 1.105 359 L CA 1.979 56.758 54.840 -0.103 0.000 0.775 359 L CB -1.096 40.919 42.059 -0.074 0.000 0.913 359 L HN 0.309 nan 8.230 nan 0.000 0.440 360 A N -1.301 121.549 122.820 0.050 0.000 2.208 360 A HA -0.057 4.267 4.320 0.007 0.000 0.209 360 A C 2.270 179.895 177.584 0.069 0.000 1.161 360 A CA 0.391 52.473 52.037 0.074 0.000 0.782 360 A CB -0.399 18.632 19.000 0.052 0.000 0.816 360 A HN 0.341 nan 8.150 nan 0.000 0.477 361 R N -1.588 118.944 120.500 0.053 0.000 2.236 361 R HA 0.284 4.628 4.340 0.007 0.000 0.208 361 R C 0.210 176.553 176.300 0.071 0.000 1.036 361 R CA 0.682 56.811 56.100 0.048 0.000 1.001 361 R CB -0.209 30.108 30.300 0.028 0.000 0.896 361 R HN 0.328 nan 8.270 nan 0.000 0.464 362 V N 0.000 119.987 119.914 0.122 0.000 2.409 362 V HA 0.000 4.124 4.120 0.007 0.000 0.244 362 V CA 0.000 62.401 62.300 0.169 0.000 1.235 362 V CB 0.000 31.878 31.823 0.093 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556