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 2dsw_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSAIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT TLVKEMKAEF IREAQAGTEQ DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFAGNEDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPVSGP GVPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA EV 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 0.000 175.892 175.900 -0.013 0.000 1.272 1 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 2 K N 3.132 123.608 120.400 0.127 0.000 2.123 2 K HA 0.726 5.050 4.320 0.007 0.000 0.259 2 K C -1.241 175.359 176.600 -0.001 0.000 0.960 2 K CA -0.903 55.388 56.287 0.006 0.000 0.872 2 K CB 2.009 34.373 32.500 -0.226 0.000 1.079 2 K HN 0.547 nan 8.250 nan 0.000 0.440 3 L N 4.640 125.867 121.223 0.006 0.000 2.427 3 L HA 0.363 4.707 4.340 0.007 0.000 0.264 3 L C -1.291 175.571 176.870 -0.012 0.000 0.989 3 L CA -0.815 54.027 54.840 0.003 0.000 0.865 3 L CB 0.842 42.914 42.059 0.023 0.000 1.209 3 L HN 0.544 nan 8.230 nan 0.000 0.430 4 I N 3.170 123.706 120.570 -0.057 0.000 2.325 4 I HA 0.244 4.418 4.170 0.007 0.000 0.291 4 I C -0.114 176.026 176.117 0.038 0.000 1.019 4 I CA -0.286 60.983 61.300 -0.051 0.000 1.302 4 I CB 0.872 38.810 38.000 -0.103 0.000 1.401 4 I HN 0.500 nan 8.210 nan 0.000 0.485 5 c N 6.851 125.449 118.600 -0.003 0.000 2.345 5 c HA 0.486 5.061 4.570 0.007 0.000 0.323 5 c C -0.007 174.057 174.090 -0.043 0.000 1.276 5 c CA -0.857 55.482 56.329 0.017 0.000 1.543 5 c CB 0.392 42.877 42.510 -0.041 0.000 2.211 5 c HN 0.550 nan 8.230 nan 0.000 0.493 6 Y N 1.512 121.785 120.300 -0.045 0.000 2.304 6 Y HA 0.433 4.987 4.550 0.006 0.000 0.328 6 Y C -0.003 175.670 175.900 -0.378 0.000 1.123 6 Y CA 0.137 58.124 58.100 -0.189 0.000 1.218 6 Y CB 0.610 38.905 38.460 -0.275 0.000 1.207 6 Y HN 0.708 nan 8.280 nan 0.000 0.495 7 Y N 2.975 123.063 120.300 -0.352 0.000 2.350 7 Y HA 0.456 5.010 4.550 0.006 0.000 0.338 7 Y C -0.470 174.966 175.900 -0.774 0.000 0.961 7 Y CA -1.290 56.506 58.100 -0.506 0.000 1.100 7 Y CB 1.240 39.495 38.460 -0.342 0.000 1.179 7 Y HN 0.634 nan 8.280 nan 0.000 0.454 8 T N 1.723 115.144 114.554 -1.888 0.000 2.795 8 T HA 0.275 4.629 4.350 0.007 0.000 0.282 8 T C 0.939 174.424 174.700 -2.027 0.000 0.980 8 T CA -0.334 60.566 62.100 -2.001 0.000 1.012 8 T CB 1.634 69.097 68.868 -2.343 0.000 0.936 8 T HN 0.718 nan 8.240 nan 0.000 0.457 9 S N 1.506 116.367 115.700 -1.398 0.000 2.368 9 S HA -0.135 4.339 4.470 0.007 0.000 0.226 9 S C 1.419 175.717 174.600 -0.504 0.000 1.044 9 S CA 2.169 59.936 58.200 -0.722 0.000 1.062 9 S CB -0.580 62.522 63.200 -0.164 0.000 0.931 9 S HN 1.009 nan 8.310 nan 0.000 0.440 10 W N 2.110 123.224 121.300 -0.311 0.000 2.961 10 W HA 0.145 4.809 4.660 0.007 0.000 0.240 10 W C 1.656 178.048 176.519 -0.212 0.000 1.305 10 W CA 0.571 57.856 57.345 -0.101 0.000 1.465 10 W CB -0.951 28.581 29.460 0.120 0.000 1.135 10 W HN 0.276 nan 8.180 nan 0.000 0.688 11 S N 0.710 115.967 115.700 -0.739 0.000 2.607 11 S HA -0.203 4.271 4.470 0.007 0.000 0.224 11 S C 1.728 176.068 174.600 -0.434 0.000 0.969 11 S CA 0.836 58.716 58.200 -0.533 0.000 0.927 11 S CB -0.712 62.065 63.200 -0.706 0.000 0.772 11 S HN 0.730 nan 8.310 nan 0.000 0.533 12 Q N 0.056 119.455 119.800 -0.667 0.000 2.230 12 Q HA -0.054 4.290 4.340 0.007 0.000 0.202 12 Q C 0.929 176.694 176.000 -0.392 0.000 0.963 12 Q CA 0.980 56.262 55.803 -0.869 0.000 0.866 12 Q CB -0.782 27.195 28.738 -1.269 0.000 0.931 12 Q HN 0.681 nan 8.270 nan 0.000 0.452 13 Y N 1.340 121.668 120.300 0.046 0.000 2.529 13 Y HA 0.226 4.781 4.550 0.007 0.000 0.290 13 Y C 0.416 176.419 175.900 0.171 0.000 1.177 13 Y CA -0.363 57.831 58.100 0.158 0.000 1.305 13 Y CB 0.019 38.596 38.460 0.195 0.000 1.047 13 Y HN -0.040 nan 8.280 nan 0.000 0.522 14 R N 2.701 123.350 120.500 0.248 0.000 2.491 14 R HA 0.061 4.405 4.340 0.007 0.000 0.283 14 R C 0.504 176.982 176.300 0.296 0.000 1.072 14 R CA -0.199 56.067 56.100 0.277 0.000 1.048 14 R CB 0.440 30.893 30.300 0.256 0.000 0.983 14 R HN 0.448 nan 8.270 nan 0.000 0.450 15 E N 1.794 122.185 120.200 0.318 0.000 2.390 15 E HA 0.309 4.663 4.350 0.007 0.000 0.261 15 E C 0.610 177.436 176.600 0.377 0.000 1.076 15 E CA -0.218 56.362 56.400 0.300 0.000 0.905 15 E CB 0.630 30.467 29.700 0.227 0.000 0.984 15 E HN 0.693 nan 8.360 nan 0.000 0.427 16 G N 2.864 111.838 108.800 0.289 0.000 2.574 16 G HA2 -0.380 3.584 3.960 0.007 0.000 0.286 16 G HA3 -0.380 3.584 3.960 0.007 0.000 0.286 16 G C 0.426 175.454 174.900 0.214 0.000 1.212 16 G CA 0.356 45.623 45.100 0.278 0.000 0.979 16 G HN 0.758 nan 8.290 nan 0.000 0.557 17 D N 1.243 121.730 120.400 0.144 0.000 2.263 17 D HA -0.041 4.603 4.640 0.007 0.000 0.208 17 D C 2.467 178.648 176.300 -0.198 0.000 0.971 17 D CA 1.620 55.581 54.000 -0.065 0.000 0.867 17 D CB -0.809 39.924 40.800 -0.113 0.000 0.929 17 D HN 0.676 nan 8.370 nan 0.000 0.492 18 G N 0.389 109.075 108.800 -0.189 0.000 2.498 18 G HA2 -0.167 3.797 3.960 0.007 0.000 0.219 18 G HA3 -0.167 3.797 3.960 0.007 0.000 0.219 18 G C 0.867 175.892 174.900 0.210 0.000 1.119 18 G CA 0.156 45.221 45.100 -0.058 0.000 0.766 18 G HN 0.200 nan 8.290 nan 0.000 0.552 19 S N -0.542 115.290 115.700 0.221 0.000 2.516 19 S HA 0.296 4.770 4.470 0.007 0.000 0.282 19 S C -0.281 174.471 174.600 0.253 0.000 1.286 19 S CA -0.510 57.818 58.200 0.212 0.000 1.066 19 S CB 0.165 63.543 63.200 0.298 0.000 0.884 19 S HN 0.290 nan 8.310 nan 0.000 0.491 20 C N 7.404 126.675 119.300 -0.047 0.000 2.397 20 C HA 0.753 5.217 4.460 0.007 0.000 0.325 20 C C -1.159 173.674 174.990 -0.261 0.000 1.201 20 C CA -0.830 58.052 59.018 -0.227 0.000 1.377 20 C CB -0.791 26.426 27.740 -0.873 0.000 2.038 20 C HN 0.851 nan 8.230 nan 0.000 0.457 21 F N 5.522 125.418 119.950 -0.090 0.000 2.507 21 F HA 0.486 5.017 4.527 0.007 0.000 0.327 21 F C -1.327 174.294 175.800 -0.298 0.000 1.068 21 F CA -1.996 55.935 58.000 -0.115 0.000 0.965 21 F CB 1.138 40.099 39.000 -0.065 0.000 1.192 21 F HN 0.360 nan 8.300 nan 0.000 0.476 22 P HA -0.235 nan 4.420 nan 0.000 0.218 22 P C 0.788 177.971 177.300 -0.195 0.000 1.150 22 P CA 1.821 64.649 63.100 -0.454 0.000 0.841 22 P CB 0.004 31.535 31.700 -0.282 0.000 0.784 23 D N -1.057 119.310 120.400 -0.055 0.000 2.371 23 D HA -0.048 4.596 4.640 0.007 0.000 0.221 23 D C 1.438 177.757 176.300 0.031 0.000 0.986 23 D CA 0.802 54.790 54.000 -0.019 0.000 0.899 23 D CB -1.039 39.757 40.800 -0.008 0.000 0.902 23 D HN 0.142 nan 8.370 nan 0.000 0.530 24 A N 0.231 123.085 122.820 0.057 0.000 2.238 24 A HA 0.200 4.524 4.320 0.007 0.000 0.208 24 A C 1.074 178.811 177.584 0.256 0.000 1.177 24 A CA -0.242 51.891 52.037 0.159 0.000 0.804 24 A CB -0.439 18.688 19.000 0.211 0.000 0.823 24 A HN 0.257 nan 8.150 nan 0.000 0.482 25 I N 0.851 121.496 120.570 0.126 0.000 2.395 25 I HA 0.095 4.269 4.170 0.007 0.000 0.289 25 I C -0.286 175.864 176.117 0.055 0.000 1.023 25 I CA -0.601 60.762 61.300 0.105 0.000 1.350 25 I CB 1.028 38.969 38.000 -0.099 0.000 1.409 25 I HN 0.064 nan 8.210 nan 0.000 0.507 26 D N 9.346 129.764 120.400 0.029 0.000 2.339 26 D HA 0.105 4.749 4.640 0.007 0.000 0.256 26 D C -1.405 174.841 176.300 -0.091 0.000 1.214 26 D CA -2.215 51.806 54.000 0.035 0.000 0.877 26 D CB 1.217 42.054 40.800 0.062 0.000 1.111 26 D HN 0.259 nan 8.370 nan 0.000 0.478 27 P HA -0.079 nan 4.420 nan 0.000 0.230 27 P C 0.551 177.499 177.300 -0.586 0.000 1.158 27 P CA 0.650 63.517 63.100 -0.389 0.000 0.769 27 P CB 0.006 31.408 31.700 -0.497 0.000 0.807 28 F N -1.848 118.067 119.950 -0.059 0.000 2.678 28 F HA 0.173 4.703 4.527 0.006 0.000 0.305 28 F C 2.012 177.775 175.800 -0.061 0.000 1.090 28 F CA -0.365 57.605 58.000 -0.051 0.000 1.272 28 F CB -0.411 38.571 39.000 -0.029 0.000 1.060 28 F HN -0.211 nan 8.300 nan 0.000 0.576 29 L N -0.026 121.204 121.223 0.013 0.000 1.961 29 L HA -0.022 4.322 4.340 0.007 0.000 0.209 29 L C 1.006 177.842 176.870 -0.055 0.000 1.075 29 L CA 1.471 56.277 54.840 -0.057 0.000 0.749 29 L CB -0.330 41.586 42.059 -0.237 0.000 0.890 29 L HN 0.064 nan 8.230 nan 0.000 0.433 30 c N -1.222 117.320 118.600 -0.098 0.000 2.347 30 c HA 0.447 5.021 4.570 0.007 0.000 0.366 30 c C 2.047 176.118 174.090 -0.033 0.000 1.241 30 c CA 0.045 56.341 56.329 -0.054 0.000 2.360 30 c CB 0.967 43.434 42.510 -0.072 0.000 2.290 30 c HN 0.663 nan 8.230 nan 0.000 0.587 31 T N -2.247 112.330 114.554 0.037 0.000 3.044 31 T HA 0.096 4.450 4.350 0.007 0.000 0.255 31 T C 0.086 174.720 174.700 -0.110 0.000 1.073 31 T CA 0.899 63.012 62.100 0.022 0.000 1.125 31 T CB -0.201 68.771 68.868 0.174 0.000 0.908 31 T HN 0.791 nan 8.240 nan 0.000 0.480 32 H N -0.245 118.774 119.070 -0.085 0.000 2.759 32 H HA 0.720 5.280 4.556 0.007 0.000 0.354 32 H C -1.390 173.896 175.328 -0.070 0.000 1.074 32 H CA -0.879 55.132 56.048 -0.063 0.000 1.226 32 H CB 2.011 31.736 29.762 -0.060 0.000 1.648 32 H HN 0.032 nan 8.280 nan 0.000 0.529 33 V N 4.502 124.446 119.914 0.050 0.000 2.448 33 V HA 0.381 4.505 4.120 0.007 0.000 0.295 33 V C -0.035 176.081 176.094 0.038 0.000 1.025 33 V CA -0.566 61.737 62.300 0.004 0.000 0.859 33 V CB 1.516 33.325 31.823 -0.023 0.000 0.988 33 V HN 0.642 nan 8.190 nan 0.000 0.431 34 I N 4.586 125.114 120.570 -0.071 0.000 2.362 34 I HA 0.364 4.538 4.170 0.007 0.000 0.289 34 I C -0.946 175.183 176.117 0.019 0.000 0.994 34 I CA -0.702 60.540 61.300 -0.095 0.000 1.158 34 I CB 1.527 39.226 38.000 -0.503 0.000 1.315 34 I HN 0.589 nan 8.210 nan 0.000 0.451 35 Y N 5.788 126.103 120.300 0.025 0.000 2.336 35 Y HA 0.306 4.860 4.550 0.007 0.000 0.335 35 Y C -0.037 175.834 175.900 -0.048 0.000 1.046 35 Y CA 0.124 58.264 58.100 0.067 0.000 1.198 35 Y CB 0.949 39.541 38.460 0.220 0.000 1.182 35 Y HN 0.499 nan 8.280 nan 0.000 0.502 36 S N 6.486 121.922 115.700 -0.439 0.000 2.473 36 S HA 0.638 5.112 4.470 0.007 0.000 0.307 36 S C -1.367 172.911 174.600 -0.536 0.000 1.094 36 S CA -0.544 57.224 58.200 -0.720 0.000 1.070 36 S CB 0.820 63.151 63.200 -1.448 0.000 1.019 36 S HN 0.510 nan 8.310 nan 0.000 0.480 37 F N 0.771 120.757 119.950 0.060 0.000 2.629 37 F HA 0.778 5.309 4.527 0.006 0.000 0.316 37 F C 0.348 176.292 175.800 0.240 0.000 1.081 37 F CA -0.955 57.114 58.000 0.115 0.000 0.954 37 F CB 1.356 40.321 39.000 -0.058 0.000 1.337 37 F HN 0.647 nan 8.300 nan 0.000 0.474 38 A N 1.208 124.328 122.820 0.500 0.000 2.281 38 A HA 0.669 4.993 4.320 0.007 0.000 0.329 38 A C -0.661 177.234 177.584 0.518 0.000 1.122 38 A CA -0.419 51.907 52.037 0.481 0.000 0.850 38 A CB 0.944 20.132 19.000 0.312 0.000 1.207 38 A HN 0.715 nan 8.150 nan 0.000 0.495 39 N N -0.976 118.022 118.700 0.497 0.000 2.725 39 N HA 0.694 5.438 4.740 0.007 0.000 0.312 39 N C -1.187 174.438 175.510 0.193 0.000 1.295 39 N CA -0.528 52.793 53.050 0.452 0.000 0.914 39 N CB 0.891 39.532 38.487 0.257 0.000 1.177 39 N HN 0.494 nan 8.380 nan 0.000 0.601 40 I N 0.317 120.976 120.570 0.147 0.000 2.548 40 I HA 0.257 4.432 4.170 0.007 0.000 0.287 40 I C -1.018 175.076 176.117 -0.039 0.000 1.103 40 I CA -0.460 60.846 61.300 0.009 0.000 1.049 40 I CB 1.890 39.808 38.000 -0.137 0.000 1.232 40 I HN 0.248 nan 8.210 nan 0.000 0.429 41 S N 4.015 119.696 115.700 -0.032 0.000 2.557 41 S HA 0.380 4.854 4.470 0.007 0.000 0.291 41 S C -0.067 174.515 174.600 -0.029 0.000 1.116 41 S CA -0.676 57.495 58.200 -0.047 0.000 0.992 41 S CB 1.527 64.706 63.200 -0.035 0.000 1.028 41 S HN 0.818 nan 8.310 nan 0.000 0.484 42 N N 2.913 121.586 118.700 -0.045 0.000 2.727 42 N HA -0.189 4.555 4.740 0.007 0.000 0.249 42 N C -0.659 174.846 175.510 -0.008 0.000 1.048 42 N CA 0.272 53.305 53.050 -0.028 0.000 0.714 42 N CB -1.150 37.332 38.487 -0.009 0.000 0.959 42 N HN 0.692 nan 8.380 nan 0.000 0.544 43 N N -1.243 117.439 118.700 -0.031 0.000 2.708 43 N HA -0.190 4.554 4.740 0.007 0.000 0.249 43 N C -0.845 174.745 175.510 0.133 0.000 1.097 43 N CA 1.540 54.590 53.050 0.000 0.000 0.710 43 N CB -0.784 37.709 38.487 0.009 0.000 1.032 43 N HN 0.732 nan 8.380 nan 0.000 0.551 44 E N -0.362 119.912 120.200 0.123 0.000 2.317 44 E HA 0.468 4.822 4.350 0.007 0.000 0.270 44 E C 0.031 176.719 176.600 0.148 0.000 0.885 44 E CA -0.895 55.607 56.400 0.169 0.000 0.760 44 E CB 2.361 32.104 29.700 0.072 0.000 1.227 44 E HN 0.187 nan 8.360 nan 0.000 0.434 45 I N 1.522 122.162 120.570 0.116 0.000 2.836 45 I HA 0.061 4.235 4.170 0.007 0.000 0.285 45 I C -0.452 175.450 176.117 -0.357 0.000 1.174 45 I CA 0.902 62.172 61.300 -0.051 0.000 1.405 45 I CB 0.496 38.384 38.000 -0.187 0.000 1.385 45 I HN 0.542 nan 8.210 nan 0.000 0.594 46 D N 2.665 122.864 120.400 -0.336 0.000 2.671 46 D HA 0.246 4.890 4.640 0.007 0.000 0.273 46 D C -0.907 175.420 176.300 0.046 0.000 1.264 46 D CA -0.098 53.768 54.000 -0.223 0.000 0.788 46 D CB 1.433 42.216 40.800 -0.028 0.000 1.324 46 D HN 0.653 nan 8.370 nan 0.000 0.424 47 T N -1.681 113.018 114.554 0.242 0.000 2.726 47 T HA 0.156 4.510 4.350 0.007 0.000 0.294 47 T C 0.397 175.316 174.700 0.365 0.000 1.013 47 T CA -0.139 62.171 62.100 0.350 0.000 0.996 47 T CB 0.941 69.943 68.868 0.223 0.000 1.016 47 T HN 0.549 nan 8.240 nan 0.000 0.529 48 W N -0.221 121.212 121.300 0.221 0.000 3.875 48 W HA 0.274 4.938 4.660 0.008 0.000 0.221 48 W C 0.075 176.734 176.519 0.233 0.000 0.947 48 W CA 0.053 57.541 57.345 0.238 0.000 2.039 48 W CB 0.117 29.767 29.460 0.316 0.000 0.954 48 W HN 0.567 nan 8.180 nan 0.000 0.792 49 E N 1.549 122.120 120.200 0.619 0.000 2.349 49 E HA -0.003 4.351 4.350 0.007 0.000 0.262 49 E C 1.375 178.146 176.600 0.285 0.000 1.088 49 E CA -0.019 56.671 56.400 0.485 0.000 0.899 49 E CB -0.045 29.887 29.700 0.386 0.000 1.044 49 E HN 0.328 nan 8.360 nan 0.000 0.420 50 W N 2.666 124.102 121.300 0.227 0.000 2.425 50 W HA -0.081 4.584 4.660 0.007 0.000 0.277 50 W C 0.512 177.104 176.519 0.121 0.000 1.231 50 W CA 0.822 58.255 57.345 0.148 0.000 1.248 50 W CB -0.510 29.033 29.460 0.137 0.000 1.117 50 W HN 0.354 nan 8.180 nan 0.000 0.568 51 N N 0.787 118.996 118.700 -0.817 0.000 2.328 51 N HA -0.036 4.708 4.740 0.007 0.000 0.247 51 N C 0.388 175.651 175.510 -0.412 0.000 1.165 51 N CA -0.035 52.556 53.050 -0.766 0.000 0.873 51 N CB -0.537 37.186 38.487 -1.272 0.000 1.125 51 N HN -0.116 nan 8.380 nan 0.000 0.513 52 D N 0.878 121.080 120.400 -0.330 0.000 2.097 52 D HA -0.140 4.504 4.640 0.007 0.000 0.195 52 D C 2.189 177.948 176.300 -0.901 0.000 0.989 52 D CA 1.466 55.143 54.000 -0.538 0.000 0.827 52 D CB 0.013 40.465 40.800 -0.581 0.000 0.966 52 D HN 0.285 nan 8.370 nan 0.000 0.456 53 V N -0.884 118.628 119.914 -0.670 0.000 2.469 53 V HA -0.218 3.906 4.120 0.007 0.000 0.251 53 V C 2.070 178.034 176.094 -0.217 0.000 1.064 53 V CA 2.050 64.069 62.300 -0.468 0.000 1.066 53 V CB -1.194 30.528 31.823 -0.168 0.000 0.667 53 V HN 0.030 nan 8.190 nan 0.000 0.461 54 T N 1.128 115.562 114.554 -0.201 0.000 2.770 54 T HA 0.115 4.469 4.350 0.007 0.000 0.258 54 T C 1.897 176.558 174.700 -0.065 0.000 1.039 54 T CA 1.848 63.883 62.100 -0.107 0.000 1.143 54 T CB -0.333 68.468 68.868 -0.113 0.000 0.866 54 T HN 0.438 nan 8.240 nan 0.000 0.428 55 L N -0.112 121.073 121.223 -0.064 0.000 2.083 55 L HA -0.102 4.242 4.340 0.007 0.000 0.209 55 L C 2.545 179.457 176.870 0.069 0.000 1.083 55 L CA 1.256 56.136 54.840 0.067 0.000 0.752 55 L CB -0.715 41.471 42.059 0.213 0.000 0.899 55 L HN 0.243 nan 8.230 nan 0.000 0.433 56 Y N 0.634 120.803 120.300 -0.219 0.000 2.097 56 Y HA -0.320 4.234 4.550 0.007 0.000 0.282 56 Y C 2.559 178.286 175.900 -0.288 0.000 1.152 56 Y CA 1.499 59.396 58.100 -0.338 0.000 1.136 56 Y CB -0.908 37.358 38.460 -0.324 0.000 0.975 56 Y HN 0.300 nan 8.280 nan 0.000 0.498 57 D N -0.872 119.528 120.400 -0.001 0.000 2.104 57 D HA -0.149 4.495 4.640 0.007 0.000 0.194 57 D C 1.984 178.238 176.300 -0.077 0.000 0.994 57 D CA 2.124 56.092 54.000 -0.053 0.000 0.830 57 D CB -0.157 40.628 40.800 -0.025 0.000 0.959 57 D HN 0.249 nan 8.370 nan 0.000 0.452 58 T N 0.315 114.840 114.554 -0.048 0.000 2.746 58 T HA -0.154 4.200 4.350 0.007 0.000 0.267 58 T C 1.801 176.451 174.700 -0.084 0.000 1.039 58 T CA 1.185 63.255 62.100 -0.051 0.000 1.142 58 T CB -0.403 68.458 68.868 -0.012 0.000 0.866 58 T HN 0.123 nan 8.240 nan 0.000 0.444 59 L N 1.764 122.933 121.223 -0.090 0.000 2.005 59 L HA 0.014 4.358 4.340 0.007 0.000 0.207 59 L C 1.732 178.500 176.870 -0.170 0.000 1.072 59 L CA 1.836 56.603 54.840 -0.122 0.000 0.744 59 L CB -0.922 41.108 42.059 -0.050 0.000 0.895 59 L HN 0.201 nan 8.230 nan 0.000 0.433 60 N N -1.368 117.192 118.700 -0.233 0.000 2.573 60 N HA -0.136 4.608 4.740 0.007 0.000 0.187 60 N C 1.277 176.674 175.510 -0.189 0.000 1.107 60 N CA 1.027 53.918 53.050 -0.265 0.000 0.918 60 N CB -0.081 38.178 38.487 -0.380 0.000 0.966 60 N HN 0.631 nan 8.380 nan 0.000 0.448 61 T N -1.421 113.043 114.554 -0.149 0.000 3.055 61 T HA 0.064 4.418 4.350 0.007 0.000 0.265 61 T C 1.726 176.352 174.700 -0.123 0.000 1.111 61 T CA 0.255 62.284 62.100 -0.119 0.000 1.118 61 T CB -0.230 68.584 68.868 -0.090 0.000 0.909 61 T HN 0.135 nan 8.240 nan 0.000 0.501 62 L N 0.283 121.421 121.223 -0.142 0.000 2.127 62 L HA -0.065 4.279 4.340 0.007 0.000 0.211 62 L C 2.683 179.437 176.870 -0.193 0.000 1.089 62 L CA 1.380 56.122 54.840 -0.164 0.000 0.757 62 L CB -0.562 41.389 42.059 -0.180 0.000 0.899 62 L HN 0.265 nan 8.230 nan 0.000 0.434 63 K N -0.147 120.146 120.400 -0.178 0.000 2.442 63 K HA -0.099 4.225 4.320 0.007 0.000 0.198 63 K C 1.658 178.175 176.600 -0.139 0.000 1.042 63 K CA 0.538 56.721 56.287 -0.173 0.000 0.958 63 K CB -0.066 32.338 32.500 -0.160 0.000 0.766 63 K HN 0.267 nan 8.250 nan 0.000 0.474 64 N N 0.512 119.142 118.700 -0.117 0.000 2.354 64 N HA -0.054 4.690 4.740 0.007 0.000 0.179 64 N C 1.254 176.726 175.510 -0.063 0.000 1.021 64 N CA 0.877 53.879 53.050 -0.080 0.000 0.887 64 N CB 0.198 38.645 38.487 -0.066 0.000 0.974 64 N HN 0.201 nan 8.380 nan 0.000 0.437 65 R N -0.310 120.135 120.500 -0.092 0.000 2.156 65 R HA 0.118 4.462 4.340 0.007 0.000 0.207 65 R C -0.006 176.235 176.300 -0.097 0.000 1.040 65 R CA 0.283 56.354 56.100 -0.049 0.000 1.013 65 R CB 0.094 30.368 30.300 -0.044 0.000 0.931 65 R HN 0.038 nan 8.270 nan 0.000 0.465 66 N N 0.663 119.183 118.700 -0.301 0.000 2.576 66 N HA 0.180 4.924 4.740 0.007 0.000 0.269 66 N C -2.414 172.977 175.510 -0.199 0.000 1.058 66 N CA -2.273 50.558 53.050 -0.366 0.000 0.860 66 N CB 1.826 39.774 38.487 -0.898 0.000 1.249 66 N HN -0.257 nan 8.380 nan 0.000 0.525 67 P HA -0.044 nan 4.420 nan 0.000 0.223 67 P C 0.768 178.017 177.300 -0.085 0.000 1.151 67 P CA 0.891 63.944 63.100 -0.077 0.000 0.787 67 P CB 0.413 32.091 31.700 -0.036 0.000 0.788 68 K N -0.902 119.449 120.400 -0.081 0.000 2.366 68 K HA 0.073 4.397 4.320 0.007 0.000 0.198 68 K C 0.961 177.472 176.600 -0.149 0.000 1.044 68 K CA 0.011 56.246 56.287 -0.086 0.000 0.973 68 K CB -0.497 31.977 32.500 -0.043 0.000 0.767 68 K HN 0.257 nan 8.250 nan 0.000 0.475 69 L N 2.799 123.911 121.223 -0.184 0.000 2.499 69 L HA -0.037 4.307 4.340 0.007 0.000 0.273 69 L C -0.075 176.669 176.870 -0.211 0.000 1.195 69 L CA 0.815 55.523 54.840 -0.220 0.000 0.882 69 L CB 0.330 42.244 42.059 -0.242 0.000 1.133 69 L HN -0.021 nan 8.230 nan 0.000 0.483 70 K N 3.335 123.573 120.400 -0.270 0.000 2.207 70 K HA 0.482 4.806 4.320 0.007 0.000 0.255 70 K C -0.270 176.276 176.600 -0.090 0.000 0.941 70 K CA -0.509 55.655 56.287 -0.205 0.000 0.825 70 K CB 2.224 34.532 32.500 -0.319 0.000 1.119 70 K HN 0.675 nan 8.250 nan 0.000 0.430 71 T N -0.302 114.256 114.554 0.006 0.000 2.907 71 T HA 0.758 5.112 4.350 0.007 0.000 0.292 71 T C -0.443 174.425 174.700 0.280 0.000 1.043 71 T CA -0.844 61.328 62.100 0.120 0.000 1.003 71 T CB 1.141 70.042 68.868 0.056 0.000 1.084 71 T HN 0.242 nan 8.240 nan 0.000 0.483 72 L N 1.200 122.607 121.223 0.307 0.000 2.359 72 L HA 0.758 5.102 4.340 0.007 0.000 0.256 72 L C -1.202 175.628 176.870 -0.066 0.000 1.026 72 L CA -1.018 53.934 54.840 0.188 0.000 0.828 72 L CB 2.069 44.222 42.059 0.155 0.000 1.406 72 L HN 0.713 nan 8.230 nan 0.000 0.413 73 L N 0.359 121.358 121.223 -0.374 0.000 2.322 73 L HA 0.714 5.058 4.340 0.007 0.000 0.281 73 L C -0.298 176.545 176.870 -0.045 0.000 1.014 73 L CA 0.160 54.698 54.840 -0.504 0.000 0.815 73 L CB 1.796 43.253 42.059 -1.003 0.000 1.247 73 L HN 0.556 nan 8.230 nan 0.000 0.421 74 S N 3.686 119.471 115.700 0.142 0.000 2.508 74 S HA 0.759 5.233 4.470 0.007 0.000 0.284 74 S C -0.670 174.173 174.600 0.404 0.000 1.192 74 S CA -0.611 57.791 58.200 0.337 0.000 1.070 74 S CB 0.757 64.283 63.200 0.544 0.000 1.004 74 S HN 0.579 nan 8.310 nan 0.000 0.493 75 V N 2.952 123.063 119.914 0.329 0.000 2.547 75 V HA 1.002 5.126 4.120 0.007 0.000 0.299 75 V C 1.073 177.195 176.094 0.047 0.000 1.040 75 V CA 0.189 62.609 62.300 0.200 0.000 0.913 75 V CB 0.211 32.172 31.823 0.231 0.000 0.992 75 V HN 1.316 nan 8.190 nan 0.000 0.449 76 G N 1.925 110.459 108.800 -0.443 0.000 2.709 76 G HA2 0.447 4.411 3.960 0.007 0.000 0.228 76 G HA3 0.447 4.411 3.960 0.007 0.000 0.228 76 G C 0.674 175.070 174.900 -0.841 0.000 1.215 76 G CA 0.132 44.782 45.100 -0.751 0.000 1.003 76 G HN 2.985 nan 8.290 nan 0.000 0.584 77 G N -2.570 105.709 108.800 -0.868 0.000 2.566 77 G HA2 0.094 4.058 3.960 0.007 0.000 0.599 77 G HA3 0.094 4.058 3.960 0.007 0.000 0.599 77 G C 0.558 175.179 174.900 -0.464 0.000 1.292 77 G CA 0.503 44.756 45.100 -1.412 0.000 0.922 77 G HN 1.824 nan 8.290 nan 0.000 0.514 78 W N 0.566 121.607 121.300 -0.432 0.000 2.476 78 W HA 0.033 4.697 4.660 0.007 0.000 0.281 78 W C 1.748 178.210 176.519 -0.095 0.000 1.230 78 W CA 1.294 58.518 57.345 -0.201 0.000 1.287 78 W CB 0.052 29.419 29.460 -0.154 0.000 1.108 78 W HN 0.611 nan 8.180 nan 0.000 0.567 79 N N -0.144 118.583 118.700 0.045 0.000 2.362 79 N HA -0.028 4.716 4.740 0.007 0.000 0.211 79 N C -0.785 174.825 175.510 0.167 0.000 1.170 79 N CA -0.174 52.924 53.050 0.081 0.000 0.828 79 N CB -0.244 38.291 38.487 0.080 0.000 1.034 79 N HN -0.144 nan 8.380 nan 0.000 0.475 80 F N 0.635 120.525 119.950 -0.099 0.000 2.467 80 F HA 0.448 4.980 4.527 0.007 0.000 0.336 80 F C 0.578 176.278 175.800 -0.167 0.000 1.123 80 F CA -1.048 56.916 58.000 -0.059 0.000 0.964 80 F CB 1.054 40.008 39.000 -0.076 0.000 1.136 80 F HN -0.152 nan 8.300 nan 0.000 0.447 81 G N 7.329 115.871 108.800 -0.430 0.000 2.298 81 G HA2 0.191 4.155 3.960 0.007 0.000 0.263 81 G HA3 0.191 4.155 3.960 0.007 0.000 0.263 81 G C -1.794 173.004 174.900 -0.171 0.000 1.229 81 G CA -0.948 43.965 45.100 -0.310 0.000 0.976 81 G HN 0.590 nan 8.290 nan 0.000 0.459 82 P HA -0.100 nan 4.420 nan 0.000 0.222 82 P C 0.896 178.237 177.300 0.069 0.000 1.147 82 P CA 0.931 64.114 63.100 0.137 0.000 0.790 82 P CB 0.525 32.355 31.700 0.218 0.000 0.780 83 E N 0.605 120.784 120.200 -0.034 0.000 2.110 83 E HA -0.137 4.218 4.350 0.007 0.000 0.193 83 E C 2.226 178.741 176.600 -0.142 0.000 0.988 83 E CA 1.077 57.445 56.400 -0.054 0.000 0.804 83 E CB -0.738 28.908 29.700 -0.089 0.000 0.745 83 E HN 0.322 nan 8.360 nan 0.000 0.458 84 R N -0.360 119.986 120.500 -0.257 0.000 2.096 84 R HA -0.083 4.261 4.340 0.007 0.000 0.235 84 R C 1.985 178.064 176.300 -0.369 0.000 1.127 84 R CA 1.159 57.033 56.100 -0.376 0.000 0.968 84 R CB -0.409 29.476 30.300 -0.691 0.000 0.861 84 R HN 0.148 nan 8.270 nan 0.000 0.440 85 F N 0.929 120.627 119.950 -0.420 0.000 2.146 85 F HA -0.140 4.392 4.527 0.007 0.000 0.298 85 F C 2.713 178.019 175.800 -0.824 0.000 1.096 85 F CA 1.224 58.720 58.000 -0.840 0.000 1.275 85 F CB -0.489 37.437 39.000 -1.791 0.000 1.008 85 F HN -0.083 nan 8.300 nan 0.000 0.480 86 S N -0.352 115.173 115.700 -0.290 0.000 2.359 86 S HA -0.247 4.227 4.470 0.007 0.000 0.223 86 S C 2.327 176.878 174.600 -0.081 0.000 1.039 86 S CA 1.350 59.547 58.200 -0.005 0.000 1.042 86 S CB -0.694 62.591 63.200 0.142 0.000 0.915 86 S HN 0.364 nan 8.310 nan 0.000 0.439 87 A N 0.486 123.230 122.820 -0.127 0.000 2.024 87 A HA -0.020 4.305 4.320 0.007 0.000 0.220 87 A C 1.986 179.479 177.584 -0.152 0.000 1.164 87 A CA 1.240 53.198 52.037 -0.132 0.000 0.643 87 A CB -0.562 18.353 19.000 -0.141 0.000 0.806 87 A HN 0.609 nan 8.150 nan 0.000 0.451 88 I N -1.152 119.298 120.570 -0.199 0.000 2.585 88 I HA -0.086 4.088 4.170 0.007 0.000 0.254 88 I C 2.789 178.838 176.117 -0.112 0.000 1.129 88 I CA 0.806 61.994 61.300 -0.187 0.000 1.455 88 I CB -0.161 37.647 38.000 -0.320 0.000 1.111 88 I HN 0.310 nan 8.210 nan 0.000 0.433 89 A N 0.644 123.406 122.820 -0.096 0.000 1.970 89 A HA -0.129 4.195 4.320 0.007 0.000 0.216 89 A C 2.385 179.910 177.584 -0.099 0.000 1.170 89 A CA 1.642 53.690 52.037 0.018 0.000 0.645 89 A CB -0.531 18.589 19.000 0.200 0.000 0.816 89 A HN 0.476 nan 8.150 nan 0.000 0.447 90 S N -0.390 115.139 115.700 -0.286 0.000 2.496 90 S HA 0.087 4.561 4.470 0.007 0.000 0.224 90 S C 0.656 175.084 174.600 -0.286 0.000 0.996 90 S CA 0.099 57.922 58.200 -0.627 0.000 0.927 90 S CB -0.060 62.779 63.200 -0.601 0.000 0.774 90 S HN 0.422 nan 8.310 nan 0.000 0.524 91 K N 2.984 123.295 120.400 -0.148 0.000 2.299 91 K HA 0.203 4.527 4.320 0.007 0.000 0.268 91 K C 1.077 177.655 176.600 -0.036 0.000 1.075 91 K CA 0.334 56.574 56.287 -0.078 0.000 0.936 91 K CB 1.146 33.608 32.500 -0.063 0.000 1.228 91 K HN 0.422 nan 8.250 nan 0.000 0.454 92 T N -0.533 114.012 114.554 -0.014 0.000 2.760 92 T HA -0.316 4.038 4.350 0.007 0.000 0.269 92 T C 1.795 176.505 174.700 0.016 0.000 1.047 92 T CA 1.452 63.561 62.100 0.014 0.000 1.139 92 T CB 0.017 68.898 68.868 0.023 0.000 0.855 92 T HN 0.396 nan 8.240 nan 0.000 0.471 93 Q N 1.842 121.645 119.800 0.006 0.000 2.020 93 Q HA -0.069 4.275 4.340 0.007 0.000 0.202 93 Q C 2.635 178.645 176.000 0.017 0.000 0.982 93 Q CA 2.333 58.142 55.803 0.009 0.000 0.838 93 Q CB -0.537 28.201 28.738 0.001 0.000 0.899 93 Q HN 0.818 nan 8.270 nan 0.000 0.423 94 S N -0.444 115.259 115.700 0.005 0.000 2.447 94 S HA -0.133 4.341 4.470 0.007 0.000 0.233 94 S C 1.873 176.508 174.600 0.057 0.000 1.006 94 S CA 0.905 59.113 58.200 0.013 0.000 0.957 94 S CB -0.278 62.905 63.200 -0.027 0.000 0.773 94 S HN 0.372 nan 8.310 nan 0.000 0.507 95 R N 1.574 122.108 120.500 0.057 0.000 2.066 95 R HA 0.064 4.408 4.340 0.007 0.000 0.232 95 R C 2.702 179.082 176.300 0.133 0.000 1.131 95 R CA 1.050 57.219 56.100 0.115 0.000 0.955 95 R CB -0.254 30.097 30.300 0.085 0.000 0.851 95 R HN 0.379 nan 8.270 nan 0.000 0.432 96 R N -0.286 120.259 120.500 0.075 0.000 2.092 96 R HA -0.088 4.257 4.340 0.007 0.000 0.231 96 R C 1.663 177.996 176.300 0.054 0.000 1.119 96 R CA 1.933 58.063 56.100 0.050 0.000 0.970 96 R CB -0.236 30.083 30.300 0.032 0.000 0.864 96 R HN 0.271 nan 8.270 nan 0.000 0.440 97 T N 0.850 115.448 114.554 0.072 0.000 2.746 97 T HA -0.163 4.191 4.350 0.007 0.000 0.267 97 T C 1.308 176.074 174.700 0.109 0.000 1.039 97 T CA 1.495 63.639 62.100 0.074 0.000 1.142 97 T CB -0.370 68.538 68.868 0.067 0.000 0.866 97 T HN 0.262 nan 8.240 nan 0.000 0.444 98 F N 1.738 121.684 119.950 -0.007 0.000 2.113 98 F HA 0.024 4.555 4.527 0.006 0.000 0.297 98 F C 1.968 177.779 175.800 0.018 0.000 1.103 98 F CA 0.694 58.690 58.000 -0.007 0.000 1.248 98 F CB -0.656 38.331 39.000 -0.021 0.000 0.999 98 F HN 0.080 nan 8.300 nan 0.000 0.475 99 I N 0.503 120.964 120.570 -0.182 0.000 2.163 99 I HA -0.340 3.834 4.170 0.007 0.000 0.243 99 I C 2.480 178.502 176.117 -0.158 0.000 1.085 99 I CA 1.495 62.639 61.300 -0.261 0.000 1.347 99 I CB -0.561 37.379 38.000 -0.100 0.000 1.044 99 I HN 0.084 nan 8.210 nan 0.000 0.408 100 K N 0.575 120.938 120.400 -0.062 0.000 2.209 100 K HA -0.151 4.173 4.320 0.007 0.000 0.204 100 K C 2.245 178.843 176.600 -0.004 0.000 1.048 100 K CA 1.779 58.059 56.287 -0.012 0.000 0.940 100 K CB -0.226 32.281 32.500 0.011 0.000 0.729 100 K HN 0.443 nan 8.250 nan 0.000 0.451 101 S N 0.012 115.691 115.700 -0.036 0.000 2.461 101 S HA -0.037 4.437 4.470 0.007 0.000 0.228 101 S C 2.092 176.701 174.600 0.014 0.000 1.005 101 S CA 0.515 58.717 58.200 0.003 0.000 0.942 101 S CB -0.204 63.002 63.200 0.010 0.000 0.776 101 S HN -0.040 nan 8.310 nan 0.000 0.514 102 V N 3.149 123.018 119.914 -0.076 0.000 2.244 102 V HA -0.033 4.091 4.120 0.007 0.000 0.244 102 V C -0.236 175.950 176.094 0.153 0.000 1.042 102 V CA 1.868 64.172 62.300 0.008 0.000 1.006 102 V CB -1.693 30.082 31.823 -0.080 0.000 0.641 102 V HN 0.367 nan 8.190 nan 0.000 0.446 103 P HA -0.125 nan 4.420 nan 0.000 0.213 103 P C -1.280 176.064 177.300 0.073 0.000 1.170 103 P CA 2.142 65.288 63.100 0.077 0.000 0.902 103 P CB -1.399 30.350 31.700 0.082 0.000 0.789 104 P HA -0.211 nan 4.420 nan 0.000 0.217 104 P C 1.566 178.927 177.300 0.102 0.000 1.148 104 P CA 1.324 64.467 63.100 0.072 0.000 0.828 104 P CB -0.499 31.248 31.700 0.079 0.000 0.783 105 F N 0.597 120.579 119.950 0.053 0.000 2.051 105 F HA -0.176 4.355 4.527 0.007 0.000 0.296 105 F C 2.159 178.049 175.800 0.151 0.000 1.122 105 F CA 1.381 59.456 58.000 0.124 0.000 1.201 105 F CB -1.049 38.045 39.000 0.157 0.000 0.978 105 F HN -0.286 nan 8.300 nan 0.000 0.472 106 L N 0.308 121.670 121.223 0.232 0.000 2.012 106 L HA -0.217 4.127 4.340 0.007 0.000 0.210 106 L C 2.523 179.415 176.870 0.036 0.000 1.073 106 L CA 1.626 56.566 54.840 0.166 0.000 0.748 106 L CB -1.447 40.675 42.059 0.105 0.000 0.891 106 L HN 0.044 nan 8.230 nan 0.000 0.431 107 R N -0.849 119.637 120.500 -0.023 0.000 2.083 107 R HA -0.136 4.208 4.340 0.007 0.000 0.237 107 R C 2.303 178.518 176.300 -0.141 0.000 1.137 107 R CA 1.932 57.987 56.100 -0.074 0.000 0.951 107 R CB -1.021 29.243 30.300 -0.061 0.000 0.851 107 R HN 0.350 nan 8.270 nan 0.000 0.434 108 T N -0.077 114.346 114.554 -0.218 0.000 2.652 108 T HA -0.127 4.227 4.350 0.007 0.000 0.267 108 T C 1.215 175.630 174.700 -0.475 0.000 1.039 108 T CA 1.518 63.391 62.100 -0.379 0.000 1.153 108 T CB -0.297 68.234 68.868 -0.562 0.000 0.863 108 T HN 0.358 nan 8.240 nan 0.000 0.428 109 H N 0.124 119.066 119.070 -0.214 0.000 2.547 109 H HA 0.305 4.865 4.556 0.007 0.000 0.266 109 H C 1.780 176.891 175.328 -0.362 0.000 0.988 109 H CA 0.576 56.486 56.048 -0.230 0.000 1.147 109 H CB -0.182 29.465 29.762 -0.192 0.000 1.365 109 H HN 0.559 nan 8.280 nan 0.000 0.589 110 G N 0.756 109.426 108.800 -0.217 0.000 2.171 110 G HA2 -0.253 3.712 3.960 0.007 0.000 0.238 110 G HA3 -0.253 3.712 3.960 0.007 0.000 0.238 110 G C -0.337 174.344 174.900 -0.365 0.000 1.039 110 G CA -0.283 44.653 45.100 -0.274 0.000 0.759 110 G HN 0.175 nan 8.290 nan 0.000 0.501 111 F N 0.214 120.079 119.950 -0.142 0.000 2.377 111 F HA 0.464 4.995 4.527 0.006 0.000 0.328 111 F C 1.305 177.041 175.800 -0.108 0.000 1.094 111 F CA -0.680 57.243 58.000 -0.129 0.000 1.093 111 F CB 1.046 39.967 39.000 -0.132 0.000 1.214 111 F HN 0.015 nan 8.300 nan 0.000 0.518 112 D N 0.818 121.299 120.400 0.135 0.000 2.349 112 D HA 0.247 4.891 4.640 0.007 0.000 0.214 112 D C 0.679 176.990 176.300 0.019 0.000 1.063 112 D CA 0.447 54.468 54.000 0.036 0.000 0.847 112 D CB 0.821 41.635 40.800 0.023 0.000 0.933 112 D HN 0.642 nan 8.370 nan 0.000 0.513 113 G N 0.527 109.364 108.800 0.061 0.000 2.451 113 G HA2 0.414 4.378 3.960 0.007 0.000 0.292 113 G HA3 0.414 4.378 3.960 0.007 0.000 0.292 113 G C -2.273 172.664 174.900 0.061 0.000 1.427 113 G CA -0.758 44.353 45.100 0.019 0.000 0.792 113 G HN 0.049 nan 8.290 nan 0.000 0.498 114 L N 0.213 121.525 121.223 0.148 0.000 2.346 114 L HA 0.844 5.188 4.340 0.007 0.000 0.274 114 L C -1.268 175.692 176.870 0.150 0.000 1.007 114 L CA -0.613 54.333 54.840 0.176 0.000 0.818 114 L CB 2.213 44.467 42.059 0.325 0.000 1.284 114 L HN 0.595 nan 8.230 nan 0.000 0.424 115 D N 3.747 124.232 120.400 0.142 0.000 2.492 115 D HA 0.399 5.043 4.640 0.007 0.000 0.248 115 D C -1.299 175.127 176.300 0.210 0.000 1.101 115 D CA -0.179 53.908 54.000 0.146 0.000 0.840 115 D CB 1.117 42.025 40.800 0.180 0.000 1.209 115 D HN 0.528 nan 8.370 nan 0.000 0.524 116 L N 3.067 124.393 121.223 0.171 0.000 2.260 116 L HA 0.604 4.948 4.340 0.007 0.000 0.289 116 L C 0.262 177.218 176.870 0.143 0.000 1.057 116 L CA -0.796 54.143 54.840 0.166 0.000 0.811 116 L CB 1.472 43.600 42.059 0.115 0.000 1.184 116 L HN 0.569 nan 8.230 nan 0.000 0.429 117 A N 4.281 127.180 122.820 0.133 0.000 3.215 117 A HA 0.170 4.494 4.320 0.007 0.000 0.320 117 A C -0.805 176.748 177.584 -0.051 0.000 1.084 117 A CA -0.449 51.642 52.037 0.090 0.000 0.969 117 A CB -0.092 19.021 19.000 0.189 0.000 1.064 117 A HN 0.719 nan 8.150 nan 0.000 0.513 118 W N 2.912 123.955 121.300 -0.428 0.000 2.437 118 W HA 0.535 5.200 4.660 0.007 0.000 0.312 118 W C -1.412 174.903 176.519 -0.340 0.000 1.242 118 W CA -0.869 56.102 57.345 -0.624 0.000 1.340 118 W CB 0.253 29.158 29.460 -0.924 0.000 1.327 118 W HN 0.363 nan 8.180 nan 0.000 0.476 119 L N 9.084 130.303 121.223 -0.007 0.000 2.401 119 L HA 0.364 4.708 4.340 0.007 0.000 0.263 119 L C -1.103 175.481 176.870 -0.477 0.000 1.004 119 L CA -0.690 53.747 54.840 -0.671 0.000 0.881 119 L CB 0.222 41.770 42.059 -0.852 0.000 1.219 119 L HN 0.235 nan 8.230 nan 0.000 0.441 120 Y N 1.478 121.802 120.300 0.040 0.000 2.609 120 Y HA 0.574 5.128 4.550 0.007 0.000 0.342 120 Y C -2.432 173.269 175.900 -0.332 0.000 1.058 120 Y CA -2.629 55.419 58.100 -0.087 0.000 1.055 120 Y CB 1.818 40.257 38.460 -0.034 0.000 1.292 120 Y HN 0.304 nan 8.280 nan 0.000 0.476 121 P HA 0.220 nan 4.420 nan 0.000 0.281 121 P C -0.073 176.963 177.300 -0.440 0.000 1.252 121 P CA -0.069 62.444 63.100 -0.979 0.000 0.778 121 P CB 0.900 31.703 31.700 -1.494 0.000 0.895 122 G N 2.031 110.700 108.800 -0.219 0.000 2.510 122 G HA2 0.129 4.093 3.960 0.007 0.000 0.280 122 G HA3 0.129 4.093 3.960 0.007 0.000 0.280 122 G C 0.870 175.682 174.900 -0.147 0.000 1.386 122 G CA -0.512 44.518 45.100 -0.117 0.000 1.047 122 G HN 0.444 nan 8.290 nan 0.000 0.527 123 R N -0.697 119.753 120.500 -0.084 0.000 2.092 123 R HA 0.020 4.364 4.340 0.007 0.000 0.231 123 R C 2.274 178.535 176.300 -0.065 0.000 1.119 123 R CA 0.891 56.945 56.100 -0.078 0.000 0.970 123 R CB -0.144 30.129 30.300 -0.045 0.000 0.864 123 R HN 0.443 nan 8.270 nan 0.000 0.440 124 R N 0.048 120.534 120.500 -0.023 0.000 2.323 124 R HA -0.013 4.331 4.340 0.007 0.000 0.198 124 R C 0.431 176.768 176.300 0.062 0.000 0.988 124 R CA 0.678 56.790 56.100 0.021 0.000 1.041 124 R CB 0.256 30.593 30.300 0.062 0.000 0.926 124 R HN 0.357 nan 8.270 nan 0.000 0.476 125 D N 0.044 120.442 120.400 -0.005 0.000 2.388 125 D HA -0.048 4.596 4.640 0.007 0.000 0.208 125 D C 1.464 177.665 176.300 -0.165 0.000 1.035 125 D CA 0.202 54.214 54.000 0.021 0.000 0.875 125 D CB 0.170 40.913 40.800 -0.094 0.000 0.984 125 D HN 0.060 nan 8.370 nan 0.000 0.508 126 K N 1.614 121.867 120.400 -0.244 0.000 2.071 126 K HA -0.242 4.082 4.320 0.007 0.000 0.217 126 K C 2.112 178.594 176.600 -0.197 0.000 1.054 126 K CA 1.335 57.474 56.287 -0.246 0.000 0.937 126 K CB 0.094 32.483 32.500 -0.186 0.000 0.719 126 K HN -0.090 nan 8.250 nan 0.000 0.454 127 R N -0.394 119.954 120.500 -0.253 0.000 2.105 127 R HA -0.156 4.188 4.340 0.007 0.000 0.239 127 R C 2.105 178.236 176.300 -0.282 0.000 1.135 127 R CA 1.777 57.695 56.100 -0.303 0.000 0.967 127 R CB -0.243 29.798 30.300 -0.433 0.000 0.861 127 R HN 0.528 nan 8.270 nan 0.000 0.442 128 H N -0.189 118.904 119.070 0.038 0.000 2.465 128 H HA -0.046 4.515 4.556 0.007 0.000 0.289 128 H C 2.055 177.464 175.328 0.135 0.000 1.022 128 H CA 0.400 56.509 56.048 0.102 0.000 1.340 128 H CB -0.213 29.649 29.762 0.166 0.000 1.437 128 H HN 0.151 nan 8.280 nan 0.000 0.539 129 L N 1.075 122.393 121.223 0.159 0.000 2.042 129 L HA -0.170 4.174 4.340 0.007 0.000 0.210 129 L C 1.816 178.741 176.870 0.092 0.000 1.076 129 L CA 1.656 56.563 54.840 0.112 0.000 0.749 129 L CB -0.629 41.298 42.059 -0.219 0.000 0.893 129 L HN 0.184 nan 8.230 nan 0.000 0.432 130 T N -0.395 114.183 114.554 0.039 0.000 2.720 130 T HA -0.171 4.183 4.350 0.007 0.000 0.268 130 T C 1.762 176.499 174.700 0.061 0.000 1.037 130 T CA 2.011 64.144 62.100 0.054 0.000 1.144 130 T CB -0.357 68.527 68.868 0.027 0.000 0.864 130 T HN 0.469 nan 8.240 nan 0.000 0.444 131 T N 2.522 117.120 114.554 0.074 0.000 2.708 131 T HA -0.061 4.293 4.350 0.007 0.000 0.266 131 T C 1.899 176.637 174.700 0.064 0.000 1.037 131 T CA 0.971 63.114 62.100 0.072 0.000 1.146 131 T CB -0.563 68.383 68.868 0.129 0.000 0.865 131 T HN 0.132 nan 8.240 nan 0.000 0.435 132 L N 1.477 122.776 121.223 0.126 0.000 2.012 132 L HA -0.077 4.268 4.340 0.007 0.000 0.210 132 L C 2.445 179.345 176.870 0.051 0.000 1.073 132 L CA 1.581 56.501 54.840 0.133 0.000 0.748 132 L CB -0.857 41.344 42.059 0.237 0.000 0.891 132 L HN 0.093 nan 8.230 nan 0.000 0.431 133 V N -0.302 119.640 119.914 0.047 0.000 2.261 133 V HA -0.303 3.821 4.120 0.007 0.000 0.246 133 V C 2.647 178.666 176.094 -0.125 0.000 1.047 133 V CA 2.038 64.337 62.300 -0.003 0.000 1.015 133 V CB -0.688 31.177 31.823 0.069 0.000 0.642 133 V HN 0.452 nan 8.190 nan 0.000 0.446 134 K N -0.051 120.240 120.400 -0.183 0.000 2.000 134 K HA -0.275 4.049 4.320 0.007 0.000 0.218 134 K C 2.206 178.618 176.600 -0.314 0.000 1.053 134 K CA 2.404 58.419 56.287 -0.454 0.000 0.946 134 K CB -0.294 32.037 32.500 -0.281 0.000 0.723 134 K HN 0.566 nan 8.250 nan 0.000 0.446 135 E N 0.112 120.209 120.200 -0.170 0.000 2.110 135 E HA -0.224 4.131 4.350 0.007 0.000 0.193 135 E C 1.931 178.428 176.600 -0.172 0.000 0.988 135 E CA 1.263 57.587 56.400 -0.127 0.000 0.804 135 E CB -0.103 29.564 29.700 -0.056 0.000 0.745 135 E HN 0.209 nan 8.360 nan 0.000 0.458 136 M N 1.272 120.744 119.600 -0.215 0.000 2.117 136 M HA -0.156 4.329 4.480 0.007 0.000 0.262 136 M C 1.994 177.935 176.300 -0.598 0.000 1.065 136 M CA 1.632 56.696 55.300 -0.394 0.000 1.114 136 M CB 0.030 32.411 32.600 -0.365 0.000 1.361 136 M HN -0.211 nan 8.290 nan 0.000 0.408 137 K N 0.288 120.449 120.400 -0.399 0.000 2.025 137 K HA 0.078 4.402 4.320 0.007 0.000 0.207 137 K C 1.863 178.386 176.600 -0.130 0.000 1.049 137 K CA 1.853 57.982 56.287 -0.264 0.000 0.933 137 K CB -0.938 31.496 32.500 -0.110 0.000 0.714 137 K HN 0.369 nan 8.250 nan 0.000 0.438 138 A N 0.741 123.477 122.820 -0.140 0.000 1.927 138 A HA -0.259 4.065 4.320 0.007 0.000 0.220 138 A C 2.175 179.748 177.584 -0.019 0.000 1.185 138 A CA 2.315 54.312 52.037 -0.066 0.000 0.639 138 A CB -0.819 18.131 19.000 -0.083 0.000 0.820 138 A HN 0.538 nan 8.150 nan 0.000 0.451 139 E N -0.773 119.395 120.200 -0.053 0.000 2.077 139 E HA -0.140 4.214 4.350 0.007 0.000 0.193 139 E C 1.629 178.341 176.600 0.187 0.000 0.989 139 E CA 1.253 57.668 56.400 0.025 0.000 0.800 139 E CB -0.433 29.252 29.700 -0.025 0.000 0.746 139 E HN 0.496 nan 8.360 nan 0.000 0.452 140 F N 0.502 120.448 119.950 -0.007 0.000 2.171 140 F HA -0.086 4.445 4.527 0.006 0.000 0.300 140 F C 2.192 177.998 175.800 0.010 0.000 1.090 140 F CA 0.703 58.705 58.000 0.003 0.000 1.293 140 F CB -0.773 38.233 39.000 0.010 0.000 1.013 140 F HN 0.118 nan 8.300 nan 0.000 0.486 141 I N -0.536 120.159 120.570 0.209 0.000 2.202 141 I HA -0.288 3.886 4.170 0.007 0.000 0.242 141 I C 2.621 178.790 176.117 0.087 0.000 1.091 141 I CA 1.189 62.562 61.300 0.122 0.000 1.368 141 I CB -0.383 37.669 38.000 0.086 0.000 1.058 141 I HN -0.037 nan 8.210 nan 0.000 0.410 142 R N 0.766 121.314 120.500 0.079 0.000 2.152 142 R HA -0.184 4.160 4.340 0.007 0.000 0.232 142 R C 2.273 178.607 176.300 0.057 0.000 1.117 142 R CA 1.168 57.301 56.100 0.056 0.000 0.981 142 R CB -0.107 30.220 30.300 0.046 0.000 0.870 142 R HN 0.254 nan 8.270 nan 0.000 0.451 143 E N -0.060 120.187 120.200 0.078 0.000 2.285 143 E HA -0.082 4.273 4.350 0.007 0.000 0.194 143 E C 1.282 177.900 176.600 0.029 0.000 0.997 143 E CA 0.908 57.341 56.400 0.056 0.000 0.845 143 E CB 0.149 29.892 29.700 0.073 0.000 0.782 143 E HN 0.440 nan 8.360 nan 0.000 0.491 144 A N 0.542 123.384 122.820 0.036 0.000 2.168 144 A HA -0.118 4.207 4.320 0.007 0.000 0.215 144 A C 1.934 179.528 177.584 0.016 0.000 1.152 144 A CA 0.624 52.673 52.037 0.019 0.000 0.716 144 A CB -0.251 18.767 19.000 0.030 0.000 0.794 144 A HN 0.236 nan 8.150 nan 0.000 0.465 145 Q N -0.605 119.208 119.800 0.022 0.000 2.224 145 Q HA -0.024 4.320 4.340 0.007 0.000 0.203 145 Q C 2.099 178.105 176.000 0.010 0.000 0.970 145 Q CA 1.046 56.859 55.803 0.017 0.000 0.865 145 Q CB -0.312 28.438 28.738 0.020 0.000 0.922 145 Q HN 0.682 nan 8.270 nan 0.000 0.445 146 A N 0.006 122.830 122.820 0.008 0.000 2.248 146 A HA 0.117 4.441 4.320 0.007 0.000 0.210 146 A C 1.534 179.116 177.584 -0.003 0.000 1.174 146 A CA 1.050 53.088 52.037 0.002 0.000 0.750 146 A CB -0.530 18.470 19.000 -0.001 0.000 0.780 146 A HN 0.493 nan 8.150 nan 0.000 0.478 147 G N -1.597 107.201 108.800 -0.002 0.000 2.176 147 G HA2 -0.202 3.762 3.960 0.007 0.000 0.232 147 G HA3 -0.202 3.762 3.960 0.007 0.000 0.232 147 G C 0.444 175.337 174.900 -0.011 0.000 0.986 147 G CA 0.730 45.827 45.100 -0.005 0.000 0.643 147 G HN 1.385 nan 8.290 nan 0.000 0.522 148 T N -1.771 112.774 114.554 -0.016 0.000 2.912 148 T HA 0.655 5.009 4.350 0.007 0.000 0.280 148 T C 0.137 174.823 174.700 -0.025 0.000 0.989 148 T CA -0.060 62.025 62.100 -0.026 0.000 0.995 148 T CB 2.461 71.308 68.868 -0.036 0.000 1.077 148 T HN 0.375 nan 8.240 nan 0.000 0.531 149 E N 0.579 120.760 120.200 -0.031 0.000 2.384 149 E HA 0.042 4.396 4.350 0.007 0.000 0.266 149 E C 0.155 176.734 176.600 -0.035 0.000 1.012 149 E CA -0.300 56.084 56.400 -0.025 0.000 0.901 149 E CB 0.538 30.222 29.700 -0.026 0.000 0.967 149 E HN 0.607 nan 8.360 nan 0.000 0.435 150 Q N 3.760 123.550 119.800 -0.016 0.000 2.286 150 Q HA 0.022 4.366 4.340 0.007 0.000 0.290 150 Q C -0.618 175.345 176.000 -0.062 0.000 1.049 150 Q CA -0.126 55.666 55.803 -0.019 0.000 0.923 150 Q CB 0.515 29.273 28.738 0.034 0.000 1.183 150 Q HN 0.549 nan 8.270 nan 0.000 0.383 151 L N 4.080 125.188 121.223 -0.191 0.000 2.452 151 L HA 0.154 4.499 4.340 0.007 0.000 0.267 151 L C 0.001 176.787 176.870 -0.139 0.000 1.188 151 L CA -0.202 54.430 54.840 -0.347 0.000 0.821 151 L CB 0.321 41.804 42.059 -0.961 0.000 1.102 151 L HN 0.590 nan 8.230 nan 0.000 0.470 152 L N 2.773 123.977 121.223 -0.031 0.000 2.379 152 L HA 0.486 4.830 4.340 0.007 0.000 0.269 152 L C -0.599 176.417 176.870 0.242 0.000 1.084 152 L CA -0.564 54.358 54.840 0.136 0.000 0.802 152 L CB 1.484 43.650 42.059 0.178 0.000 1.175 152 L HN 0.353 nan 8.230 nan 0.000 0.448 153 L N 2.090 123.431 121.223 0.197 0.000 2.439 153 L HA 0.601 4.945 4.340 0.007 0.000 0.270 153 L C -0.376 176.415 176.870 -0.131 0.000 0.972 153 L CA 0.160 55.092 54.840 0.153 0.000 0.836 153 L CB 1.770 43.923 42.059 0.157 0.000 1.255 153 L HN 0.736 nan 8.230 nan 0.000 0.404 154 S N 3.411 118.970 115.700 -0.235 0.000 2.704 154 S HA 1.050 5.524 4.470 0.007 0.000 0.296 154 S C -0.794 173.715 174.600 -0.152 0.000 1.138 154 S CA -0.256 57.659 58.200 -0.475 0.000 0.875 154 S CB 1.924 64.414 63.200 -1.183 0.000 1.151 154 S HN 1.275 nan 8.310 nan 0.000 0.500 155 A N 0.021 122.788 122.820 -0.088 0.000 2.520 155 A HA 0.871 5.195 4.320 0.007 0.000 0.298 155 A C -0.563 177.088 177.584 0.112 0.000 1.051 155 A CA -0.491 51.576 52.037 0.051 0.000 0.690 155 A CB 1.205 20.238 19.000 0.055 0.000 1.281 155 A HN 1.791 nan 8.150 nan 0.000 0.402 156 A N 1.367 124.289 122.820 0.170 0.000 2.260 156 A HA 0.655 4.979 4.320 0.007 0.000 0.308 156 A C -0.438 177.210 177.584 0.106 0.000 1.254 156 A CA -0.325 51.819 52.037 0.178 0.000 0.874 156 A CB 0.280 19.415 19.000 0.225 0.000 1.153 156 A HN 1.275 nan 8.150 nan 0.000 0.527 157 V N 2.033 121.960 119.914 0.021 0.000 2.715 157 V HA 0.467 4.591 4.120 0.007 0.000 0.310 157 V C 0.863 176.906 176.094 -0.086 0.000 1.054 157 V CA -0.613 61.615 62.300 -0.119 0.000 0.928 157 V CB 1.919 33.514 31.823 -0.380 0.000 1.007 157 V HN 1.004 nan 8.190 nan 0.000 0.437 158 S N 2.286 117.972 115.700 -0.024 0.000 2.573 158 S HA 0.368 4.842 4.470 0.007 0.000 0.277 158 S C 0.892 175.418 174.600 -0.123 0.000 1.346 158 S CA 0.348 58.531 58.200 -0.028 0.000 1.034 158 S CB 1.058 64.166 63.200 -0.153 0.000 0.879 158 S HN 1.133 nan 8.310 nan 0.000 0.528 159 A N 3.143 125.897 122.820 -0.109 0.000 2.503 159 A HA 0.495 4.819 4.320 0.007 0.000 0.263 159 A C 0.749 178.462 177.584 0.214 0.000 1.258 159 A CA 0.095 52.150 52.037 0.029 0.000 0.936 159 A CB -0.265 18.728 19.000 -0.012 0.000 1.070 159 A HN 0.911 nan 8.150 nan 0.000 0.522 160 G N -0.113 108.743 108.800 0.093 0.000 2.327 160 G HA2 0.342 4.307 3.960 0.007 0.000 0.302 160 G HA3 0.342 4.307 3.960 0.007 0.000 0.302 160 G C 0.707 175.646 174.900 0.065 0.000 1.113 160 G CA -0.321 44.860 45.100 0.136 0.000 0.921 160 G HN 0.247 nan 8.290 nan 0.000 0.425 161 K N 2.393 122.803 120.400 0.018 0.000 2.052 161 K HA -0.197 4.127 4.320 0.007 0.000 0.215 161 K C 2.135 178.678 176.600 -0.096 0.000 1.053 161 K CA 1.429 57.616 56.287 -0.167 0.000 0.934 161 K CB -0.122 32.023 32.500 -0.592 0.000 0.717 161 K HN 0.639 nan 8.250 nan 0.000 0.450 162 I N 0.405 120.913 120.570 -0.104 0.000 2.226 162 I HA -0.282 3.892 4.170 0.007 0.000 0.245 162 I C 2.454 178.562 176.117 -0.015 0.000 1.100 162 I CA 1.229 62.493 61.300 -0.060 0.000 1.374 162 I CB -0.298 37.676 38.000 -0.043 0.000 1.057 162 I HN 0.253 nan 8.210 nan 0.000 0.413 163 A N 0.867 123.677 122.820 -0.017 0.000 1.902 163 A HA -0.168 4.157 4.320 0.007 0.000 0.217 163 A C 2.270 179.931 177.584 0.129 0.000 1.181 163 A CA 1.444 53.469 52.037 -0.019 0.000 0.623 163 A CB -0.761 18.151 19.000 -0.148 0.000 0.818 163 A HN 0.384 nan 8.150 nan 0.000 0.443 164 I N -0.230 120.441 120.570 0.168 0.000 2.179 164 I HA -0.225 3.949 4.170 0.007 0.000 0.242 164 I C 1.857 178.108 176.117 0.223 0.000 1.088 164 I CA 1.492 62.956 61.300 0.273 0.000 1.357 164 I CB -0.484 37.633 38.000 0.197 0.000 1.051 164 I HN 0.226 nan 8.210 nan 0.000 0.409 165 D N 0.474 120.966 120.400 0.153 0.000 2.178 165 D HA -0.158 4.486 4.640 0.007 0.000 0.201 165 D C 2.274 178.594 176.300 0.032 0.000 0.980 165 D CA 1.011 55.067 54.000 0.094 0.000 0.842 165 D CB -0.200 40.645 40.800 0.074 0.000 0.948 165 D HN 0.233 nan 8.370 nan 0.000 0.472 166 R N -0.308 120.198 120.500 0.010 0.000 2.057 166 R HA -0.019 4.325 4.340 0.007 0.000 0.229 166 R C 1.688 177.919 176.300 -0.115 0.000 1.136 166 R CA 1.408 57.480 56.100 -0.046 0.000 0.952 166 R CB -0.065 30.202 30.300 -0.054 0.000 0.848 166 R HN 0.157 nan 8.270 nan 0.000 0.430 167 G N -1.506 107.173 108.800 -0.201 0.000 3.596 167 G HA2 0.144 4.109 3.960 0.007 0.000 0.274 167 G HA3 0.144 4.109 3.960 0.007 0.000 0.274 167 G C -0.767 173.781 174.900 -0.586 0.000 1.007 167 G CA -0.259 44.582 45.100 -0.432 0.000 0.825 167 G HN 0.088 nan 8.290 nan 0.000 0.508 168 Y N 0.203 120.426 120.300 -0.128 0.000 2.376 168 Y HA 0.437 4.992 4.550 0.008 0.000 0.340 168 Y C -0.884 174.961 175.900 -0.092 0.000 0.965 168 Y CA -1.568 56.462 58.100 -0.116 0.000 1.078 168 Y CB 2.293 40.699 38.460 -0.092 0.000 1.193 168 Y HN -0.058 nan 8.280 nan 0.000 0.452 169 D N 3.930 124.370 120.400 0.067 0.000 2.518 169 D HA 0.187 4.831 4.640 0.007 0.000 0.230 169 D C 0.954 177.268 176.300 0.023 0.000 1.138 169 D CA -0.028 53.982 54.000 0.017 0.000 0.964 169 D CB 0.302 41.097 40.800 -0.008 0.000 1.011 169 D HN 0.421 nan 8.370 nan 0.000 0.517 170 I N 1.889 122.462 120.570 0.006 0.000 2.151 170 I HA -0.286 3.888 4.170 0.007 0.000 0.243 170 I C 2.313 178.402 176.117 -0.047 0.000 1.080 170 I CA 1.038 62.318 61.300 -0.033 0.000 1.339 170 I CB -1.445 36.501 38.000 -0.090 0.000 1.039 170 I HN 0.352 nan 8.210 nan 0.000 0.409 171 A N 0.185 122.971 122.820 -0.057 0.000 1.908 171 A HA -0.229 4.095 4.320 0.007 0.000 0.218 171 A C 2.269 179.816 177.584 -0.061 0.000 1.181 171 A CA 1.439 53.438 52.037 -0.062 0.000 0.627 171 A CB -0.452 18.512 19.000 -0.060 0.000 0.818 171 A HN 0.450 nan 8.150 nan 0.000 0.445 172 Q N -0.152 119.626 119.800 -0.036 0.000 1.965 172 Q HA -0.130 4.214 4.340 0.007 0.000 0.200 172 Q C 2.264 178.250 176.000 -0.023 0.000 0.981 172 Q CA 1.720 57.510 55.803 -0.023 0.000 0.834 172 Q CB -0.699 28.056 28.738 0.028 0.000 0.900 172 Q HN 0.930 nan 8.270 nan 0.000 0.426 173 I N -1.219 119.372 120.570 0.036 0.000 2.850 173 I HA -0.119 4.055 4.170 0.007 0.000 0.266 173 I C 1.516 177.638 176.117 0.008 0.000 1.257 173 I CA 0.981 62.323 61.300 0.070 0.000 1.465 173 I CB -0.166 37.888 38.000 0.089 0.000 1.091 173 I HN -0.129 nan 8.210 nan 0.000 0.467 174 S N 1.343 117.016 115.700 -0.045 0.000 2.446 174 S HA 0.057 4.531 4.470 0.007 0.000 0.225 174 S C 1.943 176.487 174.600 -0.093 0.000 1.016 174 S CA 0.588 58.757 58.200 -0.050 0.000 0.943 174 S CB -0.166 63.003 63.200 -0.051 0.000 0.786 174 S HN 0.563 nan 8.310 nan 0.000 0.508 175 R N 0.728 121.100 120.500 -0.214 0.000 2.115 175 R HA 0.025 4.369 4.340 0.007 0.000 0.230 175 R C 1.768 177.904 176.300 -0.275 0.000 1.111 175 R CA 1.160 57.080 56.100 -0.300 0.000 0.976 175 R CB -0.307 29.689 30.300 -0.506 0.000 0.870 175 R HN 0.471 nan 8.270 nan 0.000 0.445 176 H N -0.107 118.966 119.070 0.006 0.000 2.520 176 H HA 0.182 4.742 4.556 0.007 0.000 0.279 176 H C 0.659 175.988 175.328 0.002 0.000 0.990 176 H CA 0.272 56.322 56.048 0.003 0.000 1.288 176 H CB 0.165 29.922 29.762 -0.008 0.000 1.446 176 H HN 0.047 nan 8.280 nan 0.000 0.538 177 L N 1.598 122.871 121.223 0.084 0.000 2.350 177 L HA 0.063 4.407 4.340 0.007 0.000 0.275 177 L C 1.172 178.056 176.870 0.024 0.000 1.099 177 L CA -0.374 54.482 54.840 0.027 0.000 0.808 177 L CB 1.120 43.175 42.059 -0.007 0.000 1.149 177 L HN -0.030 nan 8.230 nan 0.000 0.442 178 D N 1.845 122.243 120.400 -0.004 0.000 2.183 178 D HA 0.010 4.654 4.640 0.007 0.000 0.203 178 D C -0.171 176.255 176.300 0.209 0.000 0.969 178 D CA 1.375 55.430 54.000 0.093 0.000 0.842 178 D CB 0.259 41.141 40.800 0.137 0.000 0.957 178 D HN 0.350 nan 8.370 nan 0.000 0.484 179 F N -1.556 118.420 119.950 0.044 0.000 2.719 179 F HA 0.502 5.034 4.527 0.007 0.000 0.309 179 F C -1.712 174.111 175.800 0.038 0.000 1.138 179 F CA -1.370 56.644 58.000 0.023 0.000 0.943 179 F CB 0.948 39.941 39.000 -0.012 0.000 1.304 179 F HN -0.383 nan 8.300 nan 0.000 0.445 180 I N 2.231 122.963 120.570 0.270 0.000 2.410 180 I HA 0.338 4.512 4.170 0.007 0.000 0.286 180 I C -0.693 175.556 176.117 0.219 0.000 1.009 180 I CA -0.785 60.609 61.300 0.157 0.000 1.111 180 I CB 2.044 40.080 38.000 0.060 0.000 1.262 180 I HN 0.614 nan 8.210 nan 0.000 0.443 181 S N 7.005 122.853 115.700 0.247 0.000 2.439 181 S HA 0.393 4.867 4.470 0.007 0.000 0.282 181 S C -0.044 174.626 174.600 0.117 0.000 1.170 181 S CA -0.486 57.861 58.200 0.245 0.000 1.054 181 S CB 0.485 63.909 63.200 0.372 0.000 0.956 181 S HN 0.394 nan 8.310 nan 0.000 0.490 182 L N 4.582 125.848 121.223 0.072 0.000 2.325 182 L HA 0.260 4.604 4.340 0.007 0.000 0.284 182 L C 0.072 176.870 176.870 -0.120 0.000 1.089 182 L CA -0.348 54.484 54.840 -0.014 0.000 0.836 182 L CB 0.437 42.506 42.059 0.016 0.000 1.184 182 L HN 0.580 nan 8.230 nan 0.000 0.444 183 L N 4.579 125.659 121.223 -0.238 0.000 2.436 183 L HA 0.013 4.357 4.340 0.007 0.000 0.244 183 L C 1.056 177.459 176.870 -0.778 0.000 1.396 183 L CA -0.123 54.345 54.840 -0.620 0.000 1.217 183 L CB -0.810 40.983 42.059 -0.443 0.000 1.420 183 L HN 0.663 nan 8.230 nan 0.000 0.434 184 T N -2.692 111.529 114.554 -0.555 0.000 4.029 184 T HA 0.056 4.410 4.350 0.007 0.000 0.226 184 T C 0.438 174.954 174.700 -0.307 0.000 0.838 184 T CA -0.235 61.654 62.100 -0.352 0.000 0.907 184 T CB -0.700 68.198 68.868 0.050 0.000 1.296 184 T HN 0.552 nan 8.240 nan 0.000 0.711 185 Y N -2.619 117.492 120.300 -0.315 0.000 2.858 185 Y HA 0.499 5.053 4.550 0.006 0.000 0.270 185 Y C -0.508 175.399 175.900 0.012 0.000 1.063 185 Y CA -1.756 56.302 58.100 -0.069 0.000 1.263 185 Y CB -0.184 38.330 38.460 0.089 0.000 1.378 185 Y HN 0.178 nan 8.280 nan 0.000 0.578 186 D N 0.744 121.092 120.400 -0.086 0.000 2.749 186 D HA 0.278 4.922 4.640 0.007 0.000 0.338 186 D C 0.064 176.369 176.300 0.008 0.000 1.236 186 D CA -0.150 53.897 54.000 0.080 0.000 0.845 186 D CB -0.259 40.581 40.800 0.067 0.000 1.080 186 D HN 0.141 nan 8.370 nan 0.000 0.497 187 F N -0.304 119.775 119.950 0.216 0.000 2.387 187 F HA 0.056 4.587 4.527 0.007 0.000 0.294 187 F C 1.674 177.577 175.800 0.172 0.000 1.093 187 F CA 0.637 58.730 58.000 0.155 0.000 1.420 187 F CB 0.160 39.240 39.000 0.132 0.000 1.086 187 F HN 0.263 nan 8.300 nan 0.000 0.531 188 H N -1.280 118.000 119.070 0.349 0.000 3.787 188 H HA 0.507 5.067 4.556 0.007 0.000 0.292 188 H C 1.332 176.824 175.328 0.273 0.000 1.590 188 H CA 0.540 56.745 56.048 0.263 0.000 1.496 188 H CB 0.818 30.733 29.762 0.255 0.000 0.861 188 H HN 0.161 nan 8.280 nan 0.000 0.793 189 G N 0.429 109.691 108.800 0.771 0.000 2.591 189 G HA2 -0.269 3.695 3.960 0.007 0.000 0.298 189 G HA3 -0.269 3.695 3.960 0.007 0.000 0.298 189 G C 0.457 175.507 174.900 0.250 0.000 1.195 189 G CA 1.632 47.039 45.100 0.511 0.000 0.989 189 G HN 1.594 nan 8.290 nan 0.000 0.551 190 A N -1.819 121.058 122.820 0.094 0.000 2.311 190 A HA -0.008 4.316 4.320 0.007 0.000 0.284 190 A C 0.848 178.593 177.584 0.269 0.000 1.409 190 A CA 2.078 54.197 52.037 0.137 0.000 0.764 190 A CB -2.105 16.988 19.000 0.154 0.000 1.095 190 A HN 2.365 nan 8.150 nan 0.000 0.369 191 W N -2.208 119.176 121.300 0.140 0.000 6.550 191 W HA -0.147 4.517 4.660 0.007 0.000 0.429 191 W C 0.729 177.299 176.519 0.085 0.000 1.764 191 W CA 1.346 58.768 57.345 0.129 0.000 1.058 191 W CB -0.936 28.577 29.460 0.089 0.000 2.943 191 W HN 0.957 nan 8.180 nan 0.000 1.385 192 R N 0.874 121.513 120.500 0.232 0.000 2.923 192 R HA 0.435 4.779 4.340 0.007 0.000 0.252 192 R C 1.043 177.389 176.300 0.076 0.000 1.130 192 R CA -0.658 55.495 56.100 0.088 0.000 1.043 192 R CB 0.935 31.174 30.300 -0.102 0.000 1.205 192 R HN 0.113 nan 8.270 nan 0.000 0.495 193 Q N -0.134 119.676 119.800 0.017 0.000 2.247 193 Q HA 0.152 4.496 4.340 0.007 0.000 0.204 193 Q C -0.136 175.814 176.000 -0.084 0.000 0.872 193 Q CA 0.181 55.979 55.803 -0.008 0.000 0.951 193 Q CB 1.191 29.932 28.738 0.005 0.000 1.099 193 Q HN 0.545 nan 8.270 nan 0.000 0.501 194 T N -0.413 114.073 114.554 -0.114 0.000 2.910 194 T HA 0.537 4.891 4.350 0.007 0.000 0.287 194 T C -0.607 173.840 174.700 -0.421 0.000 1.050 194 T CA -0.539 61.441 62.100 -0.201 0.000 1.011 194 T CB 1.949 70.750 68.868 -0.112 0.000 1.195 194 T HN -0.147 nan 8.240 nan 0.000 0.540 195 V N 1.136 120.655 119.914 -0.658 0.000 2.743 195 V HA 0.849 4.973 4.120 0.007 0.000 0.301 195 V C 0.703 176.123 176.094 -1.124 0.000 1.057 195 V CA 0.536 62.118 62.300 -1.196 0.000 1.006 195 V CB 1.332 32.274 31.823 -1.469 0.000 1.024 195 V HN 1.158 nan 8.190 nan 0.000 0.473 196 G N 1.828 109.847 108.800 -1.302 0.000 2.442 196 G HA2 0.274 4.238 3.960 0.007 0.000 0.296 196 G HA3 0.274 4.238 3.960 0.007 0.000 0.296 196 G C -1.640 173.157 174.900 -0.173 0.000 1.564 196 G CA -0.711 43.828 45.100 -0.935 0.000 0.828 196 G HN 0.700 nan 8.290 nan 0.000 0.571 197 H N 0.312 119.431 119.070 0.081 0.000 2.683 197 H HA 0.192 4.754 4.556 0.009 0.000 0.339 197 H C 1.580 177.044 175.328 0.227 0.000 1.081 197 H CA 0.656 56.863 56.048 0.266 0.000 1.432 197 H CB 1.296 31.197 29.762 0.233 0.000 1.462 197 H HN 0.823 nan 8.280 nan 0.000 0.557 198 H N 0.946 120.202 119.070 0.310 0.000 2.482 198 H HA 0.031 4.592 4.556 0.008 0.000 0.286 198 H C 0.689 176.299 175.328 0.469 0.000 1.017 198 H CA 0.720 56.987 56.048 0.365 0.000 1.322 198 H CB 0.382 30.261 29.762 0.195 0.000 1.426 198 H HN 0.299 nan 8.280 nan 0.000 0.546 199 S N 0.513 116.230 115.700 0.028 0.000 2.558 199 S HA 0.344 4.818 4.470 0.007 0.000 0.238 199 S C -2.784 171.840 174.600 0.038 0.000 1.183 199 S CA -1.380 56.912 58.200 0.154 0.000 1.185 199 S CB 0.402 63.604 63.200 0.004 0.000 1.003 199 S HN 0.209 nan 8.310 nan 0.000 0.478 200 P HA 0.107 nan 4.420 nan 0.000 0.269 200 P C 0.690 177.862 177.300 -0.214 0.000 1.215 200 P CA -0.488 62.488 63.100 -0.207 0.000 0.780 200 P CB 1.130 32.727 31.700 -0.171 0.000 0.898 201 L N 2.355 123.388 121.223 -0.316 0.000 2.145 201 L HA 0.290 4.634 4.340 0.007 0.000 0.201 201 L C 0.435 176.876 176.870 -0.715 0.000 1.075 201 L CA 1.556 56.059 54.840 -0.562 0.000 0.773 201 L CB -0.592 41.038 42.059 -0.714 0.000 0.936 201 L HN 0.192 nan 8.230 nan 0.000 0.451 202 F N -1.861 117.975 119.950 -0.189 0.000 2.575 202 F HA 0.596 5.127 4.527 0.008 0.000 0.330 202 F C 1.305 177.010 175.800 -0.158 0.000 1.056 202 F CA -0.383 57.526 58.000 -0.153 0.000 0.964 202 F CB 0.932 39.868 39.000 -0.107 0.000 1.258 202 F HN -0.115 nan 8.300 nan 0.000 0.484 203 A N 1.165 124.042 122.820 0.094 0.000 1.873 203 A HA 0.347 4.671 4.320 0.007 0.000 0.215 203 A C 1.199 178.746 177.584 -0.062 0.000 1.186 203 A CA 0.966 52.972 52.037 -0.051 0.000 0.616 203 A CB -1.358 17.598 19.000 -0.073 0.000 0.823 203 A HN 1.684 nan 8.150 nan 0.000 0.442 204 G N 0.381 109.167 108.800 -0.023 0.000 3.341 204 G HA2 -0.249 3.715 3.960 0.007 0.000 0.374 204 G HA3 -0.249 3.715 3.960 0.007 0.000 0.374 204 G C 0.159 175.018 174.900 -0.069 0.000 0.885 204 G CA 0.246 45.320 45.100 -0.043 0.000 0.740 204 G HN 1.132 nan 8.290 nan 0.000 0.390 205 N N 0.325 118.988 118.700 -0.061 0.000 2.562 205 N HA -0.193 4.552 4.740 0.007 0.000 0.201 205 N C 0.202 175.672 175.510 -0.066 0.000 1.043 205 N CA 1.159 54.171 53.050 -0.063 0.000 0.929 205 N CB 0.056 38.513 38.487 -0.050 0.000 0.945 205 N HN 0.607 nan 8.380 nan 0.000 0.454 206 E N 1.528 121.686 120.200 -0.069 0.000 2.227 206 E HA 0.097 4.451 4.350 0.007 0.000 0.282 206 E C -0.470 176.066 176.600 -0.107 0.000 1.015 206 E CA -0.260 56.096 56.400 -0.073 0.000 0.823 206 E CB 0.786 30.454 29.700 -0.053 0.000 1.081 206 E HN 0.087 nan 8.360 nan 0.000 0.396 207 D N 0.943 121.284 120.400 -0.098 0.000 2.927 207 D HA -0.183 4.461 4.640 0.007 0.000 0.236 207 D C -0.863 175.356 176.300 -0.135 0.000 1.163 207 D CA 0.908 54.840 54.000 -0.113 0.000 0.801 207 D CB -0.690 40.036 40.800 -0.123 0.000 0.975 207 D HN 0.491 nan 8.370 nan 0.000 0.413 208 A N 0.057 122.797 122.820 -0.134 0.000 2.282 208 A HA 0.831 5.155 4.320 0.007 0.000 0.319 208 A C 1.209 178.689 177.584 -0.172 0.000 1.121 208 A CA 0.677 52.612 52.037 -0.171 0.000 0.836 208 A CB 2.015 20.914 19.000 -0.167 0.000 1.146 208 A HN 0.580 nan 8.150 nan 0.000 0.494 209 S N -0.663 114.901 115.700 -0.227 0.000 1.863 209 S HA -0.014 4.460 4.470 0.007 0.000 0.094 209 S C 0.465 174.883 174.600 -0.303 0.000 0.493 209 S CA 0.715 58.784 58.200 -0.218 0.000 1.576 209 S CB -1.232 61.879 63.200 -0.148 0.000 0.815 209 S HN 1.179 nan 8.310 nan 0.000 0.286 213 F N 0.199 119.785 119.950 -0.607 0.000 2.678 213 F HA 0.413 4.944 4.527 0.006 0.000 0.305 213 F C 0.452 175.968 175.800 -0.474 0.000 1.090 213 F CA -0.161 57.328 58.000 -0.851 0.000 1.272 213 F CB 1.143 39.698 39.000 -0.742 0.000 1.060 213 F HN -0.237 nan 8.300 nan 0.000 0.576 214 S N 2.285 117.761 115.700 -0.373 0.000 3.489 214 S HA 0.425 4.899 4.470 0.007 0.000 0.227 214 S C -0.483 173.488 174.600 -1.048 0.000 1.360 214 S CA -0.549 57.215 58.200 -0.728 0.000 0.934 214 S CB -0.892 62.126 63.200 -0.304 0.000 1.410 214 S HN 0.554 nan 8.310 nan 0.000 0.483 215 N N -0.839 117.117 118.700 -1.239 0.000 3.043 215 N HA 0.501 5.245 4.740 0.007 0.000 0.243 215 N C 0.330 175.608 175.510 -0.388 0.000 1.347 215 N CA -0.760 51.850 53.050 -0.732 0.000 0.896 215 N CB 0.320 38.602 38.487 -0.342 0.000 1.501 215 N HN 0.037 nan 8.380 nan 0.000 0.504 216 A N 0.308 123.047 122.820 -0.135 0.000 1.902 216 A HA -0.216 4.108 4.320 0.007 0.000 0.217 216 A C 1.649 179.181 177.584 -0.086 0.000 1.181 216 A CA 2.312 54.343 52.037 -0.010 0.000 0.623 216 A CB -1.210 17.718 19.000 -0.120 0.000 0.818 216 A HN 0.926 nan 8.150 nan 0.000 0.443 217 D N -2.045 118.192 120.400 -0.271 0.000 2.116 217 D HA -0.254 4.390 4.640 0.007 0.000 0.193 217 D C 1.754 178.124 176.300 0.116 0.000 0.998 217 D CA 1.850 55.804 54.000 -0.076 0.000 0.836 217 D CB -0.272 40.511 40.800 -0.028 0.000 0.951 217 D HN 0.519 nan 8.370 nan 0.000 0.449 218 Y N 0.711 121.013 120.300 0.005 0.000 2.114 218 Y HA -0.129 4.425 4.550 0.006 0.000 0.284 218 Y C 2.287 178.245 175.900 0.097 0.000 1.143 218 Y CA 2.009 60.140 58.100 0.051 0.000 1.135 218 Y CB -0.830 37.633 38.460 0.003 0.000 0.980 218 Y HN 0.066 nan 8.280 nan 0.000 0.499 219 A N -0.609 122.324 122.820 0.189 0.000 1.958 219 A HA -0.227 4.098 4.320 0.007 0.000 0.221 219 A C 2.290 179.942 177.584 0.114 0.000 1.178 219 A CA 2.363 54.519 52.037 0.198 0.000 0.642 219 A CB -1.396 17.805 19.000 0.335 0.000 0.816 219 A HN 0.378 nan 8.150 nan 0.000 0.453 220 V N -0.579 119.400 119.914 0.108 0.000 2.283 220 V HA -0.186 3.938 4.120 0.007 0.000 0.243 220 V C 2.727 178.852 176.094 0.051 0.000 1.039 220 V CA 2.185 64.549 62.300 0.107 0.000 1.016 220 V CB -0.988 30.957 31.823 0.204 0.000 0.650 220 V HN 0.553 nan 8.190 nan 0.000 0.449 221 S N -0.955 114.761 115.700 0.027 0.000 2.387 221 S HA -0.260 4.214 4.470 0.007 0.000 0.230 221 S C 1.853 176.424 174.600 -0.048 0.000 1.035 221 S CA 2.092 60.282 58.200 -0.016 0.000 1.014 221 S CB -0.486 62.695 63.200 -0.032 0.000 0.836 221 S HN 0.631 nan 8.310 nan 0.000 0.466 222 Y N 2.175 122.295 120.300 -0.299 0.000 2.109 222 Y HA -0.116 4.438 4.550 0.005 0.000 0.285 222 Y C 2.365 178.181 175.900 -0.139 0.000 1.131 222 Y CA 1.328 59.261 58.100 -0.278 0.000 1.121 222 Y CB -0.563 37.679 38.460 -0.363 0.000 0.987 222 Y HN 0.093 nan 8.280 nan 0.000 0.495 223 M N -0.161 119.410 119.600 -0.049 0.000 2.108 223 M HA -0.296 4.188 4.480 0.007 0.000 0.257 223 M C 2.302 178.527 176.300 -0.126 0.000 1.071 223 M CA 1.673 56.903 55.300 -0.116 0.000 1.093 223 M CB -1.557 31.020 32.600 -0.038 0.000 1.345 223 M HN 0.382 nan 8.290 nan 0.000 0.403 224 L N -0.911 120.265 121.223 -0.078 0.000 2.046 224 L HA -0.212 4.132 4.340 0.007 0.000 0.208 224 L C 2.741 179.553 176.870 -0.096 0.000 1.077 224 L CA 1.319 56.119 54.840 -0.068 0.000 0.747 224 L CB -0.696 41.341 42.059 -0.036 0.000 0.896 224 L HN 0.346 nan 8.230 nan 0.000 0.432 225 R N 0.763 121.190 120.500 -0.121 0.000 2.120 225 R HA -0.150 4.194 4.340 0.007 0.000 0.234 225 R C 2.117 178.306 176.300 -0.185 0.000 1.123 225 R CA 1.202 57.225 56.100 -0.129 0.000 0.975 225 R CB -0.169 30.067 30.300 -0.107 0.000 0.866 225 R HN 0.361 nan 8.270 nan 0.000 0.446 226 L N -0.702 120.352 121.223 -0.282 0.000 2.395 226 L HA 0.096 4.440 4.340 0.007 0.000 0.218 226 L C 1.310 178.082 176.870 -0.164 0.000 1.130 226 L CA 0.965 55.639 54.840 -0.277 0.000 0.826 226 L CB 0.210 42.038 42.059 -0.386 0.000 0.941 226 L HN 0.694 nan 8.230 nan 0.000 0.451 227 G N -1.017 107.706 108.800 -0.128 0.000 2.227 227 G HA2 -0.140 3.824 3.960 0.007 0.000 0.168 227 G HA3 -0.140 3.824 3.960 0.007 0.000 0.168 227 G C 0.276 175.130 174.900 -0.075 0.000 1.006 227 G CA -0.213 44.833 45.100 -0.090 0.000 0.684 227 G HN 0.366 nan 8.290 nan 0.000 0.489 228 A N 1.019 123.792 122.820 -0.078 0.000 2.409 228 A HA 0.715 5.040 4.320 0.007 0.000 0.262 228 A C -1.958 175.603 177.584 -0.038 0.000 1.113 228 A CA -0.819 51.186 52.037 -0.054 0.000 0.790 228 A CB 0.285 19.254 19.000 -0.052 0.000 1.046 228 A HN 0.130 nan 8.150 nan 0.000 0.496 229 P HA 0.350 nan 4.420 nan 0.000 0.278 229 P C 0.756 178.054 177.300 -0.005 0.000 1.238 229 P CA 0.086 63.175 63.100 -0.018 0.000 0.794 229 P CB 1.361 33.052 31.700 -0.015 0.000 0.955 230 A N 3.354 126.171 122.820 -0.006 0.000 1.940 230 A HA -0.221 4.103 4.320 0.007 0.000 0.219 230 A C 1.494 179.086 177.584 0.014 0.000 1.176 230 A CA 2.016 54.056 52.037 0.005 0.000 0.631 230 A CB -1.487 17.512 19.000 -0.003 0.000 0.814 230 A HN 0.725 nan 8.150 nan 0.000 0.446 231 N N -0.975 117.727 118.700 0.004 0.000 2.575 231 N HA -0.029 4.715 4.740 0.007 0.000 0.192 231 N C 0.722 176.250 175.510 0.029 0.000 1.200 231 N CA 1.160 54.212 53.050 0.004 0.000 0.897 231 N CB -0.164 38.314 38.487 -0.014 0.000 0.990 231 N HN 0.538 nan 8.380 nan 0.000 0.449 232 K N -0.689 119.738 120.400 0.045 0.000 2.438 232 K HA 0.329 4.654 4.320 0.007 0.000 0.206 232 K C -0.360 176.305 176.600 0.109 0.000 1.081 232 K CA -0.193 56.145 56.287 0.085 0.000 1.053 232 K CB 0.634 33.172 32.500 0.062 0.000 0.908 232 K HN 0.119 nan 8.250 nan 0.000 0.556 233 L N 1.689 122.959 121.223 0.078 0.000 2.325 233 L HA 0.404 4.748 4.340 0.007 0.000 0.279 233 L C -0.774 176.151 176.870 0.091 0.000 1.054 233 L CA -0.884 54.006 54.840 0.084 0.000 0.804 233 L CB 1.800 43.893 42.059 0.057 0.000 1.200 233 L HN -0.227 nan 8.230 nan 0.000 0.436 234 V N 4.425 124.406 119.914 0.111 0.000 2.588 234 V HA 0.355 4.479 4.120 0.007 0.000 0.304 234 V C -0.140 176.022 176.094 0.114 0.000 1.042 234 V CA -0.495 61.863 62.300 0.096 0.000 0.877 234 V CB 1.966 33.836 31.823 0.078 0.000 0.996 234 V HN 0.745 nan 8.190 nan 0.000 0.425 235 M N 3.638 123.305 119.600 0.112 0.000 2.144 235 M HA 0.606 5.090 4.480 0.007 0.000 0.356 235 M C 0.607 176.993 176.300 0.144 0.000 1.217 235 M CA -0.227 55.145 55.300 0.120 0.000 1.087 235 M CB 0.916 33.596 32.600 0.133 0.000 1.609 235 M HN 0.834 nan 8.290 nan 0.000 0.467 236 G N 6.031 114.918 108.800 0.144 0.000 2.361 236 G HA2 0.473 4.437 3.960 0.007 0.000 0.260 236 G HA3 0.473 4.437 3.960 0.007 0.000 0.260 236 G C -0.796 174.308 174.900 0.339 0.000 1.261 236 G CA -0.485 44.769 45.100 0.257 0.000 0.897 236 G HN 0.782 nan 8.290 nan 0.000 0.499 237 I N 5.189 125.972 120.570 0.354 0.000 2.389 237 I HA 0.307 4.481 4.170 0.007 0.000 0.288 237 I C -1.927 174.327 176.117 0.228 0.000 0.999 237 I CA -2.278 59.173 61.300 0.252 0.000 1.129 237 I CB 2.994 41.075 38.000 0.135 0.000 1.288 237 I HN 0.349 nan 8.210 nan 0.000 0.444 238 P HA 0.158 nan 4.420 nan 0.000 0.276 238 P C -0.083 177.175 177.300 -0.070 0.000 1.244 238 P CA -0.227 62.782 63.100 -0.152 0.000 0.801 238 P CB 1.769 33.142 31.700 -0.545 0.000 1.006 239 T N 0.460 115.042 114.554 0.048 0.000 3.043 239 T HA 0.312 4.666 4.350 0.007 0.000 0.272 239 T C -0.106 174.691 174.700 0.162 0.000 0.990 239 T CA -0.160 61.988 62.100 0.079 0.000 0.897 239 T CB -0.444 68.504 68.868 0.132 0.000 1.111 239 T HN 0.414 nan 8.240 nan 0.000 0.529 240 F N -0.549 119.414 119.950 0.022 0.000 2.598 240 F HA 0.905 5.437 4.527 0.008 0.000 0.327 240 F C 0.115 175.921 175.800 0.011 0.000 1.057 240 F CA -1.842 56.148 58.000 -0.015 0.000 0.957 240 F CB 0.626 39.581 39.000 -0.075 0.000 1.278 240 F HN -0.109 nan 8.300 nan 0.000 0.484 241 G N 0.505 109.311 108.800 0.010 0.000 2.473 241 G HA2 0.654 4.618 3.960 0.007 0.000 0.321 241 G HA3 0.654 4.618 3.960 0.007 0.000 0.321 241 G C -1.432 173.381 174.900 -0.144 0.000 1.200 241 G CA -1.408 43.659 45.100 -0.055 0.000 0.963 241 G HN 0.699 nan 8.290 nan 0.000 0.483 242 R N 0.363 120.711 120.500 -0.253 0.000 2.393 242 R HA 0.529 4.873 4.340 0.007 0.000 0.310 242 R C -0.209 175.874 176.300 -0.361 0.000 0.968 242 R CA -0.527 55.382 56.100 -0.318 0.000 0.867 242 R CB 1.817 31.887 30.300 -0.383 0.000 1.124 242 R HN 0.642 nan 8.270 nan 0.000 0.450 243 S N 2.026 117.449 115.700 -0.462 0.000 2.638 243 S HA 0.730 5.204 4.470 0.007 0.000 0.298 243 S C -0.522 173.719 174.600 -0.599 0.000 1.111 243 S CA -0.678 57.293 58.200 -0.382 0.000 1.027 243 S CB 1.051 64.098 63.200 -0.256 0.000 1.064 243 S HN 0.427 nan 8.310 nan 0.000 0.525 244 F N -0.535 119.500 119.950 0.141 0.000 2.601 244 F HA 0.450 4.980 4.527 0.006 0.000 0.309 244 F C 0.077 175.956 175.800 0.131 0.000 1.089 244 F CA -0.804 57.265 58.000 0.115 0.000 0.940 244 F CB 2.502 41.574 39.000 0.119 0.000 1.273 244 F HN 0.486 nan 8.300 nan 0.000 0.450 245 T N 4.005 118.734 114.554 0.292 0.000 2.738 245 T HA 0.452 4.806 4.350 0.007 0.000 0.298 245 T C 0.063 174.871 174.700 0.180 0.000 0.962 245 T CA -0.498 61.725 62.100 0.207 0.000 0.972 245 T CB 0.141 69.096 68.868 0.145 0.000 0.928 245 T HN 0.292 nan 8.240 nan 0.000 0.474 246 L N 2.167 123.496 121.223 0.176 0.000 2.483 246 L HA 0.268 4.612 4.340 0.007 0.000 0.276 246 L C 1.284 178.199 176.870 0.075 0.000 1.213 246 L CA -0.271 54.632 54.840 0.105 0.000 0.843 246 L CB 0.303 42.439 42.059 0.129 0.000 1.107 246 L HN 0.728 nan 8.230 nan 0.000 0.487 247 A N 1.492 124.333 122.820 0.035 0.000 2.503 247 A HA 0.407 4.731 4.320 0.007 0.000 0.263 247 A C 0.350 177.949 177.584 0.025 0.000 1.258 247 A CA 0.476 52.533 52.037 0.033 0.000 0.936 247 A CB 0.079 19.091 19.000 0.020 0.000 1.070 247 A HN 0.721 nan 8.150 nan 0.000 0.522 248 S N -1.838 113.879 115.700 0.029 0.000 2.636 248 S HA 0.315 4.789 4.470 0.007 0.000 0.266 248 S C 0.492 175.119 174.600 0.045 0.000 1.147 248 S CA 0.434 58.651 58.200 0.028 0.000 0.815 248 S CB 0.347 63.553 63.200 0.009 0.000 1.119 248 S HN 0.822 nan 8.310 nan 0.000 0.470 249 S N -0.275 115.452 115.700 0.046 0.000 2.607 249 S HA 0.146 4.620 4.470 0.007 0.000 0.224 249 S C 0.474 175.114 174.600 0.067 0.000 0.969 249 S CA 0.164 58.402 58.200 0.063 0.000 0.927 249 S CB -0.659 62.574 63.200 0.055 0.000 0.772 249 S HN 0.782 nan 8.310 nan 0.000 0.533 250 K N 1.248 121.673 120.400 0.041 0.000 2.379 250 K HA 0.205 4.529 4.320 0.007 0.000 0.284 250 K C 0.708 177.335 176.600 0.045 0.000 1.044 250 K CA 0.236 56.540 56.287 0.029 0.000 0.974 250 K CB 0.586 33.080 32.500 -0.009 0.000 0.962 250 K HN 0.061 nan 8.250 nan 0.000 0.474 251 T N 2.323 116.933 114.554 0.094 0.000 2.971 251 T HA 0.043 4.397 4.350 0.007 0.000 0.252 251 T C -0.516 174.297 174.700 0.187 0.000 1.022 251 T CA 0.164 62.385 62.100 0.202 0.000 0.980 251 T CB -0.015 69.049 68.868 0.327 0.000 1.044 251 T HN 0.864 nan 8.240 nan 0.000 0.501 252 D N 1.008 121.457 120.400 0.083 0.000 2.433 252 D HA 0.353 4.997 4.640 0.007 0.000 0.255 252 D C 0.097 176.375 176.300 -0.036 0.000 1.226 252 D CA -0.665 53.377 54.000 0.070 0.000 1.015 252 D CB 0.162 40.995 40.800 0.056 0.000 1.091 252 D HN 0.025 nan 8.370 nan 0.000 0.527 253 V N -0.371 119.555 119.914 0.019 0.000 2.644 253 V HA 0.331 4.455 4.120 0.007 0.000 0.305 253 V C 1.725 177.748 176.094 -0.118 0.000 1.053 253 V CA 0.958 63.221 62.300 -0.061 0.000 1.186 253 V CB -0.368 31.455 31.823 0.001 0.000 0.895 253 V HN 1.050 nan 8.190 nan 0.000 0.490 254 G N 2.662 111.346 108.800 -0.193 0.000 2.313 254 G HA2 -0.055 3.909 3.960 0.007 0.000 0.215 254 G HA3 -0.055 3.909 3.960 0.007 0.000 0.215 254 G C 0.597 175.383 174.900 -0.192 0.000 1.023 254 G CA -0.089 44.914 45.100 -0.161 0.000 0.626 254 G HN 1.932 nan 8.290 nan 0.000 0.503 255 A N 2.318 125.004 122.820 -0.222 0.000 2.591 255 A HA 0.475 4.799 4.320 0.007 0.000 0.244 255 A C -1.327 176.107 177.584 -0.250 0.000 1.031 255 A CA 0.795 52.703 52.037 -0.214 0.000 0.767 255 A CB -0.309 18.546 19.000 -0.242 0.000 0.942 255 A HN 0.345 nan 8.150 nan 0.000 0.514 256 P HA 0.278 nan 4.420 nan 0.000 0.269 256 P C -0.608 176.612 177.300 -0.133 0.000 1.209 256 P CA -0.137 62.887 63.100 -0.127 0.000 0.776 256 P CB 0.759 32.420 31.700 -0.066 0.000 0.876 257 V N 2.048 121.893 119.914 -0.115 0.000 2.555 257 V HA 0.216 4.340 4.120 0.007 0.000 0.302 257 V C 1.259 177.369 176.094 0.027 0.000 1.038 257 V CA 0.154 62.413 62.300 -0.068 0.000 0.887 257 V CB 1.659 33.390 31.823 -0.154 0.000 0.991 257 V HN 0.637 nan 8.190 nan 0.000 0.434 258 S N 3.391 119.133 115.700 0.071 0.000 2.528 258 S HA 0.422 4.896 4.470 0.007 0.000 0.219 258 S C 0.594 175.274 174.600 0.133 0.000 0.985 258 S CA 0.798 59.052 58.200 0.090 0.000 0.914 258 S CB -0.072 63.179 63.200 0.085 0.000 0.776 258 S HN 1.592 nan 8.310 nan 0.000 0.526 259 G N 0.884 109.784 108.800 0.166 0.000 2.352 259 G HA2 0.235 4.199 3.960 0.007 0.000 0.283 259 G HA3 0.235 4.199 3.960 0.007 0.000 0.283 259 G C -3.420 171.585 174.900 0.175 0.000 1.308 259 G CA -0.533 44.682 45.100 0.191 0.000 0.892 259 G HN 0.141 nan 8.290 nan 0.000 0.504 260 P HA 0.409 nan 4.420 nan 0.000 0.273 260 P C 0.713 177.990 177.300 -0.037 0.000 1.250 260 P CA 0.593 63.623 63.100 -0.116 0.000 0.793 260 P CB 0.623 32.136 31.700 -0.312 0.000 1.011 261 G N -0.023 108.712 108.800 -0.109 0.000 2.572 261 G HA2 0.308 4.272 3.960 0.007 0.000 0.261 261 G HA3 0.308 4.272 3.960 0.007 0.000 0.261 261 G C -0.219 174.665 174.900 -0.026 0.000 1.197 261 G CA -0.575 44.506 45.100 -0.032 0.000 0.870 261 G HN 0.373 nan 8.290 nan 0.000 0.548 262 V N 2.191 122.117 119.914 0.019 0.000 2.872 262 V HA 0.069 4.193 4.120 0.007 0.000 0.307 262 V C -1.434 174.660 176.094 -0.000 0.000 1.072 262 V CA -0.552 61.764 62.300 0.026 0.000 1.148 262 V CB 1.148 33.006 31.823 0.058 0.000 0.954 262 V HN 0.575 nan 8.190 nan 0.000 0.490 263 P HA 0.162 nan 4.420 nan 0.000 0.269 263 P C 0.105 177.406 177.300 0.003 0.000 1.209 263 P CA 0.189 63.287 63.100 -0.003 0.000 0.776 263 P CB 0.379 32.086 31.700 0.010 0.000 0.876 264 G N 1.411 110.211 108.800 0.000 0.000 2.569 264 G HA2 0.031 3.995 3.960 0.007 0.000 0.249 264 G HA3 0.031 3.995 3.960 0.007 0.000 0.249 264 G C 0.826 175.740 174.900 0.023 0.000 1.216 264 G CA -0.420 44.692 45.100 0.021 0.000 0.845 264 G HN 0.466 nan 8.290 nan 0.000 0.568 265 R N 0.400 120.895 120.500 -0.009 0.000 2.115 265 R HA 0.009 4.353 4.340 0.007 0.000 0.230 265 R C 1.396 177.530 176.300 -0.277 0.000 1.111 265 R CA 1.374 57.355 56.100 -0.199 0.000 0.976 265 R CB -0.093 29.976 30.300 -0.384 0.000 0.870 265 R HN 0.611 nan 8.270 nan 0.000 0.445 266 F N -1.732 118.295 119.950 0.128 0.000 2.602 266 F HA 0.092 4.623 4.527 0.007 0.000 0.284 266 F C 2.397 178.282 175.800 0.140 0.000 1.111 266 F CA 0.674 58.772 58.000 0.164 0.000 1.405 266 F CB -0.186 38.967 39.000 0.254 0.000 1.121 266 F HN -0.007 nan 8.300 nan 0.000 0.603 267 T N -2.240 112.483 114.554 0.281 0.000 2.985 267 T HA -0.041 4.313 4.350 0.007 0.000 0.266 267 T C 0.891 175.668 174.700 0.130 0.000 1.076 267 T CA 0.197 62.400 62.100 0.171 0.000 1.135 267 T CB -0.515 68.393 68.868 0.066 0.000 0.890 267 T HN 0.132 nan 8.240 nan 0.000 0.480 268 K N 1.638 122.096 120.400 0.097 0.000 3.490 268 K HA -0.187 4.138 4.320 0.007 0.000 0.273 268 K C -0.314 176.317 176.600 0.052 0.000 0.916 268 K CA 0.657 56.985 56.287 0.067 0.000 0.718 268 K CB -1.276 31.274 32.500 0.084 0.000 1.477 268 K HN 0.760 nan 8.250 nan 0.000 0.452 269 E N 1.181 121.395 120.200 0.024 0.000 2.313 269 E HA 0.159 4.513 4.350 0.007 0.000 0.280 269 E C -1.079 175.499 176.600 -0.037 0.000 0.898 269 E CA -0.791 55.610 56.400 0.001 0.000 0.803 269 E CB 1.135 30.834 29.700 -0.002 0.000 1.286 269 E HN 0.098 nan 8.360 nan 0.000 0.401 270 K N 1.450 121.828 120.400 -0.036 0.000 2.485 270 K HA 0.186 4.510 4.320 0.007 0.000 0.277 270 K C 0.938 177.445 176.600 -0.155 0.000 0.990 270 K CA 1.514 57.757 56.287 -0.073 0.000 0.994 270 K CB 0.497 32.971 32.500 -0.043 0.000 0.906 270 K HN 0.841 nan 8.250 nan 0.000 0.488 271 G N 1.729 110.405 108.800 -0.207 0.000 2.268 271 G HA2 -0.278 3.686 3.960 0.007 0.000 0.240 271 G HA3 -0.278 3.686 3.960 0.007 0.000 0.240 271 G C -0.018 174.715 174.900 -0.279 0.000 1.010 271 G CA 0.422 45.331 45.100 -0.318 0.000 0.618 271 G HN 0.647 nan 8.290 nan 0.000 0.516 272 I N -1.616 118.842 120.570 -0.186 0.000 2.934 272 I HA 0.895 5.070 4.170 0.007 0.000 0.306 272 I C -0.527 175.526 176.117 -0.106 0.000 1.110 272 I CA -1.736 59.488 61.300 -0.127 0.000 1.019 272 I CB 2.005 39.940 38.000 -0.108 0.000 1.227 272 I HN 0.065 nan 8.210 nan 0.000 0.434 273 L N 3.644 124.816 121.223 -0.085 0.000 2.422 273 L HA 0.850 5.194 4.340 0.007 0.000 0.264 273 L C 0.038 176.838 176.870 -0.117 0.000 0.984 273 L CA -1.073 53.689 54.840 -0.129 0.000 0.819 273 L CB 2.044 43.979 42.059 -0.207 0.000 1.330 273 L HN 0.995 nan 8.230 nan 0.000 0.410 274 A N 0.854 123.512 122.820 -0.270 0.000 2.332 274 A HA 0.142 4.466 4.320 0.007 0.000 0.258 274 A C 0.327 177.711 177.584 -0.334 0.000 1.087 274 A CA 0.105 51.894 52.037 -0.413 0.000 0.802 274 A CB 0.126 18.459 19.000 -1.111 0.000 1.042 274 A HN 0.761 nan 8.150 nan 0.000 0.489 275 Y N 1.223 121.351 120.300 -0.287 0.000 2.224 275 Y HA -0.288 4.267 4.550 0.008 0.000 0.289 275 Y C 1.975 177.771 175.900 -0.173 0.000 1.146 275 Y CA 2.623 60.633 58.100 -0.151 0.000 1.182 275 Y CB -0.671 37.784 38.460 -0.008 0.000 0.983 275 Y HN 0.806 nan 8.280 nan 0.000 0.524 276 Y N -1.006 119.135 120.300 -0.265 0.000 2.352 276 Y HA -0.000 4.554 4.550 0.007 0.000 0.292 276 Y C 1.843 177.489 175.900 -0.423 0.000 1.136 276 Y CA 1.138 58.940 58.100 -0.496 0.000 1.227 276 Y CB -1.231 36.747 38.460 -0.804 0.000 0.991 276 Y HN 0.144 nan 8.280 nan 0.000 0.545 277 E N 0.693 120.653 120.200 -0.400 0.000 2.208 277 E HA -0.044 4.310 4.350 0.007 0.000 0.193 277 E C 1.989 178.534 176.600 -0.093 0.000 0.988 277 E CA 1.051 57.393 56.400 -0.097 0.000 0.828 277 E CB -0.132 29.502 29.700 -0.111 0.000 0.763 277 E HN 0.570 nan 8.360 nan 0.000 0.478 278 I N 0.397 120.814 120.570 -0.255 0.000 2.439 278 I HA -0.247 3.927 4.170 0.007 0.000 0.251 278 I C 2.175 178.112 176.117 -0.300 0.000 1.139 278 I CA 0.344 61.462 61.300 -0.302 0.000 1.438 278 I CB -0.095 37.647 38.000 -0.429 0.000 1.085 278 I HN 0.233 nan 8.210 nan 0.000 0.427 279 c N 0.559 118.916 118.600 -0.405 0.000 2.413 279 c HA -0.204 4.370 4.570 0.007 0.000 0.277 279 c C 2.547 176.519 174.090 -0.198 0.000 1.265 279 c CA 1.419 57.539 56.329 -0.349 0.000 1.752 279 c CB -0.924 41.398 42.510 -0.312 0.000 1.998 279 c HN 0.553 nan 8.230 nan 0.000 0.489 280 D N -0.428 119.972 120.400 -0.001 0.000 2.149 280 D HA -0.131 4.513 4.640 0.007 0.000 0.201 280 D C 1.818 178.164 176.300 0.077 0.000 0.972 280 D CA 0.805 54.890 54.000 0.142 0.000 0.835 280 D CB -0.377 40.594 40.800 0.285 0.000 0.966 280 D HN 0.494 nan 8.370 nan 0.000 0.476 281 F N 0.154 120.039 119.950 -0.108 0.000 2.269 281 F HA -0.084 4.446 4.527 0.006 0.000 0.301 281 F C 1.665 177.361 175.800 -0.173 0.000 1.082 281 F CA 0.619 58.547 58.000 -0.119 0.000 1.360 281 F CB 0.034 38.942 39.000 -0.154 0.000 1.041 281 F HN -0.020 nan 8.300 nan 0.000 0.512 282 L N 0.284 121.427 121.223 -0.133 0.000 2.141 282 L HA -0.164 4.180 4.340 0.007 0.000 0.209 282 L C 0.847 177.539 176.870 -0.297 0.000 1.094 282 L CA 1.085 55.779 54.840 -0.245 0.000 0.763 282 L CB -1.392 40.493 42.059 -0.289 0.000 0.908 282 L HN 0.069 nan 8.230 nan 0.000 0.437 283 H N 0.402 119.397 119.070 -0.125 0.000 3.138 283 H HA 0.297 4.857 4.556 0.007 0.000 0.275 283 H C 1.378 176.609 175.328 -0.162 0.000 0.997 283 H CA 0.728 56.708 56.048 -0.113 0.000 1.460 283 H CB -0.251 29.466 29.762 -0.075 0.000 1.524 283 H HN 0.326 nan 8.280 nan 0.000 0.532 284 G N 2.030 110.806 108.800 -0.040 0.000 2.132 284 G HA2 -0.137 3.828 3.960 0.007 0.000 0.234 284 G HA3 -0.137 3.828 3.960 0.007 0.000 0.234 284 G C 0.233 175.040 174.900 -0.154 0.000 0.989 284 G CA -0.007 45.041 45.100 -0.086 0.000 0.676 284 G HN 0.918 nan 8.290 nan 0.000 0.522 285 A N -0.484 122.221 122.820 -0.192 0.000 2.354 285 A HA 0.912 5.236 4.320 0.007 0.000 0.321 285 A C 0.318 177.811 177.584 -0.152 0.000 1.125 285 A CA 0.302 52.214 52.037 -0.210 0.000 0.799 285 A CB 1.174 19.982 19.000 -0.320 0.000 1.293 285 A HN 0.750 nan 8.150 nan 0.000 0.452 286 T N 2.006 116.471 114.554 -0.149 0.000 2.856 286 T HA 0.531 4.885 4.350 0.007 0.000 0.292 286 T C 0.329 174.762 174.700 -0.445 0.000 0.980 286 T CA 0.099 62.048 62.100 -0.253 0.000 1.091 286 T CB 0.698 69.442 68.868 -0.206 0.000 0.936 286 T HN 0.862 nan 8.240 nan 0.000 0.503 287 T N 1.050 115.302 114.554 -0.503 0.000 2.823 287 T HA 0.604 4.959 4.350 0.007 0.000 0.279 287 T C -0.827 173.430 174.700 -0.737 0.000 0.998 287 T CA -0.964 60.835 62.100 -0.502 0.000 0.994 287 T CB 1.056 69.800 68.868 -0.207 0.000 0.960 287 T HN 0.589 nan 8.240 nan 0.000 0.448 288 H N 1.315 120.047 119.070 -0.564 0.000 2.907 288 H HA 0.703 5.263 4.556 0.006 0.000 0.361 288 H C -0.596 174.310 175.328 -0.703 0.000 1.194 288 H CA -1.020 54.589 56.048 -0.732 0.000 1.152 288 H CB 2.240 31.218 29.762 -1.306 0.000 1.867 288 H HN 0.695 nan 8.280 nan 0.000 0.561 289 R N 1.404 121.715 120.500 -0.315 0.000 2.512 289 R HA 0.231 4.575 4.340 0.007 0.000 0.291 289 R C -1.433 174.840 176.300 -0.045 0.000 1.097 289 R CA -0.626 55.353 56.100 -0.202 0.000 0.940 289 R CB 0.809 31.045 30.300 -0.107 0.000 1.198 289 R HN 0.238 nan 8.270 nan 0.000 0.429 290 F N 4.985 125.046 119.950 0.184 0.000 2.519 290 F HA 0.097 4.627 4.527 0.005 0.000 0.375 290 F C 2.000 177.838 175.800 0.063 0.000 1.084 290 F CA -0.033 58.056 58.000 0.149 0.000 1.147 290 F CB 0.662 39.738 39.000 0.126 0.000 1.088 290 F HN 0.522 nan 8.300 nan 0.000 0.555 291 R N 0.948 121.577 120.500 0.216 0.000 2.148 291 R HA -0.099 4.245 4.340 0.007 0.000 0.223 291 R C 0.908 177.279 176.300 0.119 0.000 1.088 291 R CA 1.362 57.538 56.100 0.126 0.000 0.985 291 R CB -0.174 30.175 30.300 0.082 0.000 0.880 291 R HN 0.405 nan 8.270 nan 0.000 0.451 292 D N 1.422 121.900 120.400 0.129 0.000 2.097 292 D HA -0.133 4.511 4.640 0.007 0.000 0.195 292 D C 1.731 178.100 176.300 0.116 0.000 0.989 292 D CA 1.489 55.535 54.000 0.077 0.000 0.827 292 D CB -0.006 40.817 40.800 0.038 0.000 0.966 292 D HN 0.484 nan 8.370 nan 0.000 0.456 293 Q N -0.385 119.484 119.800 0.115 0.000 2.408 293 Q HA 0.129 4.473 4.340 0.007 0.000 0.205 293 Q C -0.124 175.911 176.000 0.057 0.000 0.919 293 Q CA -0.011 55.835 55.803 0.071 0.000 0.932 293 Q CB 0.469 29.160 28.738 -0.077 0.000 1.058 293 Q HN 0.233 nan 8.270 nan 0.000 0.517 294 Q N -0.195 119.667 119.800 0.104 0.000 2.470 294 Q HA -0.127 4.217 4.340 0.007 0.000 0.294 294 Q C -0.972 174.994 176.000 -0.056 0.000 1.356 294 Q CA 0.545 56.377 55.803 0.048 0.000 0.805 294 Q CB -2.260 26.526 28.738 0.079 0.000 1.157 294 Q HN 0.301 nan 8.270 nan 0.000 0.431 295 V N -3.660 116.216 119.914 -0.064 0.000 2.971 295 V HA 0.848 4.972 4.120 0.007 0.000 0.309 295 V C -2.513 173.522 176.094 -0.098 0.000 1.130 295 V CA -2.158 60.008 62.300 -0.224 0.000 0.964 295 V CB 2.335 33.718 31.823 -0.733 0.000 1.029 295 V HN -0.019 nan 8.190 nan 0.000 0.427 296 P HA 0.631 nan 4.420 nan 0.000 0.284 296 P C -1.876 175.299 177.300 -0.209 0.000 1.287 296 P CA -0.366 62.546 63.100 -0.313 0.000 0.824 296 P CB 1.641 33.023 31.700 -0.529 0.000 1.180 297 Y N -3.001 117.108 120.300 -0.317 0.000 2.592 297 Y HA 0.793 5.347 4.550 0.006 0.000 0.334 297 Y C -1.883 173.908 175.900 -0.183 0.000 1.136 297 Y CA -1.415 56.481 58.100 -0.340 0.000 1.042 297 Y CB 0.548 38.574 38.460 -0.724 0.000 1.325 297 Y HN 0.654 nan 8.280 nan 0.000 0.457 298 A N 1.124 123.882 122.820 -0.102 0.000 2.479 298 A HA 0.992 5.316 4.320 0.007 0.000 0.296 298 A C -1.111 176.492 177.584 0.032 0.000 1.121 298 A CA -0.569 51.437 52.037 -0.053 0.000 0.743 298 A CB 1.666 20.736 19.000 0.117 0.000 1.323 298 A HN 1.069 nan 8.150 nan 0.000 0.415 299 T N 0.290 114.930 114.554 0.142 0.000 2.894 299 T HA 0.732 5.086 4.350 0.007 0.000 0.309 299 T C -1.016 173.777 174.700 0.154 0.000 1.208 299 T CA -0.837 61.422 62.100 0.266 0.000 1.016 299 T CB 1.782 70.863 68.868 0.356 0.000 1.192 299 T HN 0.774 nan 8.240 nan 0.000 0.491 300 K N 1.188 121.688 120.400 0.166 0.000 2.610 300 K HA 0.465 4.789 4.320 0.007 0.000 0.274 300 K C 0.429 177.068 176.600 0.066 0.000 1.049 300 K CA 0.366 56.644 56.287 -0.017 0.000 0.945 300 K CB 0.838 33.118 32.500 -0.367 0.000 1.313 300 K HN 1.212 nan 8.250 nan 0.000 0.463 301 G N 4.061 112.900 108.800 0.065 0.000 2.531 301 G HA2 -0.369 3.595 3.960 0.007 0.000 0.274 301 G HA3 -0.369 3.595 3.960 0.007 0.000 0.274 301 G C -0.038 174.944 174.900 0.136 0.000 1.159 301 G CA 0.484 45.634 45.100 0.083 0.000 0.969 301 G HN 0.847 nan 8.290 nan 0.000 0.554 302 N N 1.040 119.828 118.700 0.146 0.000 2.273 302 N HA 0.211 4.955 4.740 0.007 0.000 0.231 302 N C 0.044 175.690 175.510 0.227 0.000 1.134 302 N CA 0.291 53.442 53.050 0.169 0.000 0.856 302 N CB 0.605 39.169 38.487 0.128 0.000 1.068 302 N HN 0.557 nan 8.380 nan 0.000 0.510 303 Q N 0.443 120.413 119.800 0.283 0.000 2.307 303 Q HA 0.264 4.608 4.340 0.007 0.000 0.262 303 Q C -1.488 174.783 176.000 0.452 0.000 0.961 303 Q CA -0.274 55.739 55.803 0.349 0.000 0.882 303 Q CB 1.818 30.802 28.738 0.409 0.000 1.264 303 Q HN 0.450 nan 8.270 nan 0.000 0.446 304 W N 3.419 124.856 121.300 0.229 0.000 2.600 304 W HA 0.574 5.237 4.660 0.006 0.000 0.325 304 W C -1.342 175.287 176.519 0.184 0.000 1.034 304 W CA -0.573 56.928 57.345 0.259 0.000 1.226 304 W CB 1.181 30.793 29.460 0.253 0.000 1.379 304 W HN 0.277 nan 8.180 nan 0.000 0.466 305 V N 5.779 125.513 119.914 -0.300 0.000 2.483 305 V HA 0.687 4.811 4.120 0.007 0.000 0.297 305 V C -0.103 175.736 176.094 -0.425 0.000 1.027 305 V CA -1.019 61.079 62.300 -0.337 0.000 0.855 305 V CB 1.181 32.683 31.823 -0.534 0.000 0.995 305 V HN 0.683 nan 8.190 nan 0.000 0.424 306 A N 5.712 128.383 122.820 -0.248 0.000 2.252 306 A HA 0.871 5.195 4.320 0.007 0.000 0.309 306 A C -0.772 176.782 177.584 -0.050 0.000 1.285 306 A CA -0.272 51.602 52.037 -0.271 0.000 0.900 306 A CB 0.263 19.143 19.000 -0.199 0.000 1.157 306 A HN 1.142 nan 8.150 nan 0.000 0.536 307 Y N -0.214 120.023 120.300 -0.106 0.000 2.889 307 Y HA 0.762 5.317 4.550 0.009 0.000 0.317 307 Y C -1.218 174.772 175.900 0.150 0.000 1.414 307 Y CA -1.743 56.379 58.100 0.038 0.000 1.091 307 Y CB 0.912 39.380 38.460 0.013 0.000 1.358 307 Y HN 0.401 nan 8.280 nan 0.000 0.487 308 D N 1.436 121.890 120.400 0.091 0.000 2.593 308 D HA 0.237 4.881 4.640 0.007 0.000 0.251 308 D C -1.429 174.873 176.300 0.003 0.000 1.140 308 D CA -0.257 53.703 54.000 -0.067 0.000 0.855 308 D CB 2.076 42.841 40.800 -0.059 0.000 1.267 308 D HN 0.688 nan 8.370 nan 0.000 0.532 309 D N 0.328 120.698 120.400 -0.050 0.000 2.564 309 D HA 0.090 4.734 4.640 0.007 0.000 0.273 309 D C 1.115 177.391 176.300 -0.040 0.000 1.192 309 D CA -0.359 53.684 54.000 0.073 0.000 1.080 309 D CB 0.726 41.647 40.800 0.202 0.000 1.160 309 D HN 0.145 nan 8.370 nan 0.000 0.607 310 Q N -0.936 118.869 119.800 0.008 0.000 2.124 310 Q HA -0.196 4.148 4.340 0.007 0.000 0.202 310 Q C 1.627 177.624 176.000 -0.005 0.000 0.977 310 Q CA 1.705 57.505 55.803 -0.004 0.000 0.850 310 Q CB -0.113 28.650 28.738 0.042 0.000 0.901 310 Q HN 0.631 nan 8.270 nan 0.000 0.429 311 E N 0.946 121.148 120.200 0.002 0.000 2.047 311 E HA -0.179 4.175 4.350 0.007 0.000 0.191 311 E C 2.022 178.608 176.600 -0.024 0.000 0.987 311 E CA 1.809 58.206 56.400 -0.004 0.000 0.799 311 E CB -0.147 29.552 29.700 -0.002 0.000 0.752 311 E HN 0.286 nan 8.360 nan 0.000 0.449 312 S N -0.703 114.966 115.700 -0.051 0.000 2.423 312 S HA -0.081 4.393 4.470 0.007 0.000 0.231 312 S C 2.085 176.647 174.600 -0.063 0.000 1.014 312 S CA 1.048 59.203 58.200 -0.073 0.000 0.965 312 S CB -0.283 62.843 63.200 -0.124 0.000 0.785 312 S HN 0.152 nan 8.310 nan 0.000 0.495 313 V N 1.821 121.703 119.914 -0.054 0.000 2.488 313 V HA -0.004 4.120 4.120 0.007 0.000 0.246 313 V C 2.530 178.612 176.094 -0.021 0.000 1.046 313 V CA 1.608 63.884 62.300 -0.041 0.000 1.053 313 V CB -0.441 31.350 31.823 -0.053 0.000 0.679 313 V HN 0.502 nan 8.190 nan 0.000 0.458 314 K N -0.011 120.380 120.400 -0.015 0.000 2.148 314 K HA -0.126 4.198 4.320 0.007 0.000 0.204 314 K C 2.028 178.630 176.600 0.003 0.000 1.050 314 K CA 1.149 57.433 56.287 -0.005 0.000 0.942 314 K CB -0.252 32.249 32.500 0.001 0.000 0.724 314 K HN 0.442 nan 8.250 nan 0.000 0.446 315 N N 1.391 120.092 118.700 0.002 0.000 2.106 315 N HA -0.152 4.592 4.740 0.007 0.000 0.188 315 N C 1.525 177.049 175.510 0.023 0.000 1.029 315 N CA 1.270 54.331 53.050 0.018 0.000 0.848 315 N CB 0.158 38.647 38.487 0.003 0.000 1.007 315 N HN 0.123 nan 8.380 nan 0.000 0.423 316 K N 0.549 120.941 120.400 -0.013 0.000 2.097 316 K HA -0.019 4.305 4.320 0.007 0.000 0.205 316 K C 2.066 178.704 176.600 0.063 0.000 1.050 316 K CA 1.093 57.375 56.287 -0.009 0.000 0.938 316 K CB -0.081 32.399 32.500 -0.034 0.000 0.718 316 K HN 0.160 nan 8.250 nan 0.000 0.442 317 A N 1.335 124.169 122.820 0.023 0.000 1.902 317 A HA -0.174 4.150 4.320 0.007 0.000 0.217 317 A C 2.014 179.587 177.584 -0.019 0.000 1.181 317 A CA 1.365 53.396 52.037 -0.010 0.000 0.623 317 A CB -0.368 18.608 19.000 -0.040 0.000 0.818 317 A HN 0.189 nan 8.150 nan 0.000 0.443 318 R N -2.244 118.264 120.500 0.014 0.000 2.096 318 R HA -0.148 4.196 4.340 0.007 0.000 0.235 318 R C 2.134 178.468 176.300 0.056 0.000 1.127 318 R CA 1.656 57.767 56.100 0.018 0.000 0.968 318 R CB -0.519 29.808 30.300 0.046 0.000 0.861 318 R HN 0.712 nan 8.270 nan 0.000 0.440 319 Y N 2.402 122.691 120.300 -0.017 0.000 2.070 319 Y HA -0.251 4.301 4.550 0.004 0.000 0.280 319 Y C 2.151 178.050 175.900 -0.002 0.000 1.148 319 Y CA 1.813 59.913 58.100 -0.001 0.000 1.125 319 Y CB -0.383 38.048 38.460 -0.048 0.000 0.975 319 Y HN 0.010 nan 8.280 nan 0.000 0.492 320 L N 0.026 121.299 121.223 0.083 0.000 2.187 320 L HA -0.183 4.162 4.340 0.007 0.000 0.213 320 L C 1.811 178.643 176.870 -0.064 0.000 1.100 320 L CA 2.032 56.863 54.840 -0.015 0.000 0.765 320 L CB -1.115 40.994 42.059 0.082 0.000 0.904 320 L HN 0.314 nan 8.230 nan 0.000 0.437 321 K N 0.507 120.853 120.400 -0.089 0.000 2.025 321 K HA -0.105 4.219 4.320 0.007 0.000 0.207 321 K C 1.870 178.462 176.600 -0.014 0.000 1.049 321 K CA 1.371 57.619 56.287 -0.066 0.000 0.933 321 K CB -0.165 32.240 32.500 -0.159 0.000 0.714 321 K HN 0.435 nan 8.250 nan 0.000 0.438 322 N N 0.937 119.590 118.700 -0.079 0.000 2.364 322 N HA -0.125 4.619 4.740 0.007 0.000 0.183 322 N C 1.230 176.663 175.510 -0.128 0.000 1.022 322 N CA 0.964 53.962 53.050 -0.086 0.000 0.883 322 N CB 0.022 38.457 38.487 -0.088 0.000 0.965 322 N HN 0.168 nan 8.380 nan 0.000 0.438 323 R N 0.431 120.809 120.500 -0.203 0.000 2.393 323 R HA 0.169 4.513 4.340 0.007 0.000 0.244 323 R C -0.223 176.038 176.300 -0.066 0.000 0.920 323 R CA -0.034 55.959 56.100 -0.178 0.000 1.076 323 R CB 0.334 30.443 30.300 -0.317 0.000 1.119 323 R HN 0.152 nan 8.270 nan 0.000 0.524 324 Q N 0.660 120.457 119.800 -0.004 0.000 2.470 324 Q HA -0.182 4.162 4.340 0.007 0.000 0.294 324 Q C -0.705 175.333 176.000 0.063 0.000 1.356 324 Q CA 0.350 56.185 55.803 0.055 0.000 0.805 324 Q CB -1.438 27.308 28.738 0.014 0.000 1.157 324 Q HN 0.361 nan 8.270 nan 0.000 0.431 325 L N -1.121 120.161 121.223 0.097 0.000 2.475 325 L HA 0.354 4.698 4.340 0.007 0.000 0.253 325 L C 1.632 178.591 176.870 0.148 0.000 1.198 325 L CA 0.517 55.414 54.840 0.095 0.000 0.814 325 L CB 0.218 42.328 42.059 0.085 0.000 1.134 325 L HN 0.365 nan 8.230 nan 0.000 0.478 326 A N 0.478 123.355 122.820 0.095 0.000 2.014 326 A HA 0.353 4.677 4.320 0.007 0.000 0.218 326 A C 0.879 178.550 177.584 0.146 0.000 1.163 326 A CA 1.255 53.330 52.037 0.064 0.000 0.652 326 A CB -0.257 18.755 19.000 0.019 0.000 0.808 326 A HN 0.955 nan 8.150 nan 0.000 0.449 327 G N -2.927 105.967 108.800 0.156 0.000 2.344 327 G HA2 0.576 4.540 3.960 0.007 0.000 0.282 327 G HA3 0.576 4.540 3.960 0.007 0.000 0.282 327 G C -1.005 173.934 174.900 0.066 0.000 1.281 327 G CA -0.089 45.097 45.100 0.143 0.000 0.877 327 G HN 1.157 nan 8.290 nan 0.000 0.494 328 A N -0.406 122.437 122.820 0.039 0.000 2.356 328 A HA 0.870 5.194 4.320 0.007 0.000 0.323 328 A C -0.268 177.360 177.584 0.073 0.000 1.119 328 A CA -0.537 51.537 52.037 0.061 0.000 0.790 328 A CB 1.878 20.908 19.000 0.049 0.000 1.273 328 A HN 1.399 nan 8.150 nan 0.000 0.452 329 M N 2.392 122.080 119.600 0.147 0.000 2.393 329 M HA 0.606 5.090 4.480 0.007 0.000 0.316 329 M C -2.089 174.389 176.300 0.296 0.000 1.087 329 M CA -0.543 54.895 55.300 0.230 0.000 0.937 329 M CB 1.466 34.258 32.600 0.321 0.000 1.668 329 M HN 0.393 nan 8.290 nan 0.000 0.438 330 V N 5.548 125.647 119.914 0.309 0.000 2.487 330 V HA 0.488 4.612 4.120 0.007 0.000 0.298 330 V C -1.268 175.059 176.094 0.389 0.000 1.028 330 V CA -0.575 61.900 62.300 0.293 0.000 0.860 330 V CB 2.051 33.967 31.823 0.155 0.000 0.991 330 V HN 0.864 nan 8.190 nan 0.000 0.427 331 W N 6.284 127.697 121.300 0.188 0.000 2.393 331 W HA 0.801 5.464 4.660 0.006 0.000 0.315 331 W C -0.719 175.854 176.519 0.091 0.000 1.009 331 W CA -0.564 56.842 57.345 0.102 0.000 1.313 331 W CB 1.657 31.114 29.460 -0.006 0.000 1.269 331 W HN 0.687 nan 8.180 nan 0.000 0.420 332 A N 5.186 127.860 122.820 -0.242 0.000 2.556 332 A HA 0.451 4.776 4.320 0.007 0.000 0.294 332 A C 0.308 177.772 177.584 -0.199 0.000 1.091 332 A CA -0.661 51.071 52.037 -0.509 0.000 0.704 332 A CB 1.412 19.624 19.000 -1.314 0.000 1.300 332 A HN 0.615 nan 8.150 nan 0.000 0.406 333 L N 0.549 121.702 121.223 -0.116 0.000 2.081 333 L HA -0.218 4.126 4.340 0.007 0.000 0.212 333 L C 2.036 178.984 176.870 0.130 0.000 1.080 333 L CA 2.118 57.021 54.840 0.105 0.000 0.754 333 L CB -0.381 41.731 42.059 0.089 0.000 0.893 333 L HN 0.957 nan 8.230 nan 0.000 0.433 334 D N -0.331 119.972 120.400 -0.162 0.000 2.363 334 D HA -0.118 4.527 4.640 0.007 0.000 0.226 334 D C 1.772 178.062 176.300 -0.017 0.000 1.020 334 D CA 0.661 54.464 54.000 -0.328 0.000 0.892 334 D CB 0.140 40.619 40.800 -0.536 0.000 0.900 334 D HN 0.431 nan 8.370 nan 0.000 0.531 335 L N -0.208 121.034 121.223 0.031 0.000 2.664 335 L HA 0.168 4.512 4.340 0.007 0.000 0.233 335 L C 0.963 177.958 176.870 0.208 0.000 1.113 335 L CA -0.288 54.594 54.840 0.071 0.000 0.896 335 L CB 0.267 42.317 42.059 -0.014 0.000 1.163 335 L HN -0.117 nan 8.230 nan 0.000 0.497 336 D N 0.334 120.926 120.400 0.320 0.000 2.411 336 D HA -0.021 4.623 4.640 0.007 0.000 0.251 336 D C -0.324 176.240 176.300 0.440 0.000 1.201 336 D CA -0.185 54.044 54.000 0.383 0.000 0.996 336 D CB 1.133 42.180 40.800 0.413 0.000 1.101 336 D HN -0.161 nan 8.370 nan 0.000 0.504 337 D N 0.820 121.415 120.400 0.325 0.000 2.551 337 D HA 0.004 4.649 4.640 0.007 0.000 0.223 337 D C 1.062 177.209 176.300 -0.254 0.000 1.144 337 D CA -0.345 53.692 54.000 0.062 0.000 1.025 337 D CB -0.919 39.945 40.800 0.107 0.000 1.085 337 D HN 0.305 nan 8.370 nan 0.000 0.506 338 F N 1.012 120.665 119.950 -0.494 0.000 2.216 338 F HA 0.004 4.534 4.527 0.006 0.000 0.300 338 F C 1.790 177.212 175.800 -0.629 0.000 1.085 338 F CA 0.642 57.995 58.000 -1.079 0.000 1.326 338 F CB -0.517 37.997 39.000 -0.811 0.000 1.027 338 F HN 0.072 nan 8.300 nan 0.000 0.497 339 R N 0.507 120.487 120.500 -0.866 0.000 2.161 339 R HA 0.197 4.541 4.340 0.007 0.000 0.213 339 R C 1.669 177.800 176.300 -0.282 0.000 1.055 339 R CA 0.645 56.449 56.100 -0.493 0.000 0.996 339 R CB -0.578 29.403 30.300 -0.531 0.000 0.901 339 R HN 0.541 nan 8.270 nan 0.000 0.456 340 G N 1.134 109.784 108.800 -0.251 0.000 2.198 340 G HA2 -0.288 3.676 3.960 0.007 0.000 0.260 340 G HA3 -0.288 3.676 3.960 0.007 0.000 0.260 340 G C 0.600 175.459 174.900 -0.068 0.000 1.025 340 G CA 0.857 45.896 45.100 -0.101 0.000 0.769 340 G HN 0.482 nan 8.290 nan 0.000 0.507 341 T N -4.066 110.436 114.554 -0.086 0.000 3.040 341 T HA 0.514 4.868 4.350 0.007 0.000 0.266 341 T C 1.447 176.014 174.700 -0.222 0.000 1.005 341 T CA 0.563 62.561 62.100 -0.170 0.000 0.906 341 T CB -0.011 68.680 68.868 -0.295 0.000 1.082 341 T HN 0.152 nan 8.240 nan 0.000 0.531 342 F N 0.408 120.267 119.950 -0.153 0.000 2.622 342 F HA 0.358 4.889 4.527 0.007 0.000 0.288 342 F C 2.012 177.778 175.800 -0.055 0.000 1.120 342 F CA -0.612 57.330 58.000 -0.097 0.000 1.423 342 F CB 0.133 39.068 39.000 -0.108 0.000 1.127 342 F HN 0.244 nan 8.300 nan 0.000 0.588 343 c N 0.424 119.100 118.600 0.128 0.000 2.625 343 c HA 0.639 5.213 4.570 0.007 0.000 0.285 343 c C 1.575 175.704 174.090 0.065 0.000 1.279 343 c CA 0.258 56.619 56.329 0.054 0.000 1.698 343 c CB -1.431 41.105 42.510 0.043 0.000 1.821 343 c HN 0.801 nan 8.230 nan 0.000 0.600 344 G N 1.289 110.125 108.800 0.061 0.000 2.754 344 G HA2 -0.182 3.782 3.960 0.007 0.000 0.241 344 G HA3 -0.182 3.782 3.960 0.007 0.000 0.241 344 G C -0.034 174.889 174.900 0.039 0.000 1.281 344 G CA -0.039 45.093 45.100 0.053 0.000 0.971 344 G HN 0.623 nan 8.290 nan 0.000 0.569 345 Q N 1.988 121.816 119.800 0.047 0.000 2.955 345 Q HA -0.062 4.282 4.340 0.007 0.000 0.361 345 Q C -0.025 175.997 176.000 0.037 0.000 1.060 345 Q CA 1.397 57.224 55.803 0.042 0.000 1.177 345 Q CB -0.974 27.796 28.738 0.053 0.000 0.991 345 Q HN 0.642 nan 8.270 nan 0.000 0.414 346 N N 3.944 122.655 118.700 0.019 0.000 2.484 346 N HA 0.181 4.925 4.740 0.007 0.000 0.295 346 N C -0.720 174.805 175.510 0.025 0.000 1.240 346 N CA 0.116 53.172 53.050 0.009 0.000 1.085 346 N CB 0.108 38.593 38.487 -0.004 0.000 1.465 346 N HN 0.539 nan 8.380 nan 0.000 0.496 347 L N 1.220 122.467 121.223 0.040 0.000 2.476 347 L HA 0.336 4.680 4.340 0.007 0.000 0.269 347 L C -0.305 176.607 176.870 0.070 0.000 0.965 347 L CA -0.663 54.216 54.840 0.065 0.000 0.845 347 L CB 1.930 44.039 42.059 0.084 0.000 1.259 347 L HN 0.228 nan 8.230 nan 0.000 0.403 348 T N 3.882 118.484 114.554 0.082 0.000 2.814 348 T HA 0.338 4.692 4.350 0.007 0.000 0.297 348 T C -0.092 174.742 174.700 0.223 0.000 0.956 348 T CA 0.407 62.538 62.100 0.052 0.000 1.123 348 T CB -0.232 68.692 68.868 0.093 0.000 0.902 348 T HN 0.438 nan 8.240 nan 0.000 0.528 349 F N 5.024 125.052 119.950 0.130 0.000 2.803 349 F HA -0.119 4.412 4.527 0.007 0.000 0.323 349 F C -1.376 174.494 175.800 0.116 0.000 1.033 349 F CA 0.206 58.290 58.000 0.140 0.000 1.066 349 F CB -1.446 37.624 39.000 0.117 0.000 1.283 349 F HN 0.546 nan 8.300 nan 0.000 0.816 350 P HA -0.191 nan 4.420 nan 0.000 0.215 350 P C 1.830 179.209 177.300 0.132 0.000 1.157 350 P CA 1.332 64.552 63.100 0.201 0.000 0.863 350 P CB 0.380 32.228 31.700 0.248 0.000 0.787 351 L N 0.023 121.293 121.223 0.077 0.000 1.976 351 L HA -0.099 4.246 4.340 0.007 0.000 0.209 351 L C 2.740 179.632 176.870 0.036 0.000 1.071 351 L CA 2.270 57.086 54.840 -0.041 0.000 0.746 351 L CB -2.142 39.803 42.059 -0.190 0.000 0.890 351 L HN -0.011 nan 8.230 nan 0.000 0.432 352 T N -1.198 113.418 114.554 0.103 0.000 2.759 352 T HA -0.180 4.174 4.350 0.007 0.000 0.269 352 T C 2.098 176.829 174.700 0.052 0.000 1.042 352 T CA 1.623 63.765 62.100 0.069 0.000 1.140 352 T CB -0.272 68.621 68.868 0.042 0.000 0.864 352 T HN 0.257 nan 8.240 nan 0.000 0.455 353 S N 1.232 116.988 115.700 0.094 0.000 2.368 353 S HA -0.030 4.444 4.470 0.007 0.000 0.225 353 S C 2.617 177.247 174.600 0.050 0.000 1.030 353 S CA 0.924 59.170 58.200 0.076 0.000 0.999 353 S CB -0.606 62.664 63.200 0.116 0.000 0.844 353 S HN 0.610 nan 8.310 nan 0.000 0.459 354 A N 1.237 124.086 122.820 0.048 0.000 1.917 354 A HA -0.106 4.219 4.320 0.007 0.000 0.219 354 A C 2.337 179.928 177.584 0.011 0.000 1.182 354 A CA 1.807 53.861 52.037 0.028 0.000 0.633 354 A CB -1.009 18.002 19.000 0.019 0.000 0.819 354 A HN 0.356 nan 8.150 nan 0.000 0.448 355 V N 0.308 120.227 119.914 0.009 0.000 2.295 355 V HA -0.282 3.842 4.120 0.007 0.000 0.246 355 V C 2.539 178.626 176.094 -0.012 0.000 1.049 355 V CA 2.375 64.673 62.300 -0.004 0.000 1.024 355 V CB -0.715 31.111 31.823 0.006 0.000 0.648 355 V HN 0.712 nan 8.190 nan 0.000 0.447 356 K N -0.137 120.264 120.400 0.002 0.000 2.103 356 K HA -0.257 4.067 4.320 0.007 0.000 0.207 356 K C 1.819 178.421 176.600 0.002 0.000 1.048 356 K CA 1.972 58.262 56.287 0.004 0.000 0.930 356 K CB -0.245 32.264 32.500 0.016 0.000 0.716 356 K HN 0.461 nan 8.250 nan 0.000 0.444 357 D N 0.276 120.680 120.400 0.007 0.000 2.097 357 D HA -0.135 4.509 4.640 0.007 0.000 0.195 357 D C 1.984 178.278 176.300 -0.010 0.000 0.989 357 D CA 1.148 55.152 54.000 0.006 0.000 0.827 357 D CB -0.201 40.608 40.800 0.014 0.000 0.966 357 D HN 0.045 nan 8.370 nan 0.000 0.456 358 V N 0.978 120.877 119.914 -0.025 0.000 2.407 358 V HA -0.204 3.920 4.120 0.007 0.000 0.248 358 V C 2.400 178.436 176.094 -0.097 0.000 1.055 358 V CA 0.973 63.244 62.300 -0.049 0.000 1.049 358 V CB -0.294 31.497 31.823 -0.053 0.000 0.662 358 V HN 0.140 nan 8.190 nan 0.000 0.455 359 L N 0.286 121.437 121.223 -0.121 0.000 2.201 359 L HA 0.018 4.362 4.340 0.007 0.000 0.212 359 L C 2.372 179.207 176.870 -0.057 0.000 1.105 359 L CA 1.935 56.652 54.840 -0.205 0.000 0.775 359 L CB -1.122 40.847 42.059 -0.150 0.000 0.913 359 L HN 0.312 nan 8.230 nan 0.000 0.440 360 A N -1.715 121.101 122.820 -0.006 0.000 2.169 360 A HA 0.015 4.340 4.320 0.007 0.000 0.212 360 A C 1.199 178.804 177.584 0.036 0.000 1.153 360 A CA 0.105 52.164 52.037 0.037 0.000 0.756 360 A CB -0.249 18.770 19.000 0.030 0.000 0.813 360 A HN 0.401 nan 8.150 nan 0.000 0.471 361 E N -0.545 119.663 120.200 0.013 0.000 2.622 361 E HA 0.356 4.710 4.350 0.007 0.000 0.255 361 E C 0.061 176.685 176.600 0.040 0.000 1.313 361 E CA -0.746 55.665 56.400 0.019 0.000 1.011 361 E CB 0.485 30.188 29.700 0.004 0.000 1.173 361 E HN 0.101 nan 8.360 nan 0.000 0.601 362 V N 0.000 119.937 119.914 0.038 0.000 2.409 362 V HA 0.000 4.124 4.120 0.007 0.000 0.244 362 V CA 0.000 62.332 62.300 0.054 0.000 1.235 362 V CB 0.000 31.845 31.823 0.037 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556