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 1zu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 1 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 2 K N 3.561 124.046 120.400 0.141 0.000 2.118 2 K HA 0.666 4.990 4.320 0.006 0.000 0.267 2 K C -0.941 175.677 176.600 0.029 0.000 0.991 2 K CA -0.827 55.487 56.287 0.045 0.000 0.916 2 K CB 1.779 34.199 32.500 -0.132 0.000 1.041 2 K HN 0.572 nan 8.250 nan 0.000 0.455 3 L N 4.743 125.989 121.223 0.037 0.000 2.454 3 L HA 0.336 4.680 4.340 0.006 0.000 0.258 3 L C -1.322 175.555 176.870 0.011 0.000 1.025 3 L CA -0.872 53.980 54.840 0.019 0.000 0.901 3 L CB 0.696 42.769 42.059 0.022 0.000 1.210 3 L HN 0.561 nan 8.230 nan 0.000 0.457 4 I N 2.937 123.478 120.570 -0.047 0.000 2.416 4 I HA 0.148 4.321 4.170 0.006 0.000 0.288 4 I C -0.103 176.005 176.117 -0.016 0.000 1.051 4 I CA 0.377 61.639 61.300 -0.063 0.000 1.375 4 I CB 0.811 38.719 38.000 -0.152 0.000 1.407 4 I HN 0.449 nan 8.210 nan 0.000 0.516 5 c N 6.154 124.725 118.600 -0.049 0.000 2.369 5 c HA 0.453 5.027 4.570 0.006 0.000 0.322 5 c C -0.316 173.715 174.090 -0.097 0.000 1.258 5 c CA -1.110 55.199 56.329 -0.032 0.000 1.487 5 c CB 0.108 42.583 42.510 -0.058 0.000 2.165 5 c HN 0.514 nan 8.230 nan 0.000 0.483 6 Y N 1.502 121.776 120.300 -0.043 0.000 2.316 6 Y HA 0.385 4.939 4.550 0.006 0.000 0.331 6 Y C 0.024 175.720 175.900 -0.341 0.000 1.083 6 Y CA 0.089 58.076 58.100 -0.189 0.000 1.206 6 Y CB 0.528 38.824 38.460 -0.274 0.000 1.195 6 Y HN 0.716 nan 8.280 nan 0.000 0.497 7 Y N 3.505 123.622 120.300 -0.305 0.000 2.328 7 Y HA 0.371 4.925 4.550 0.006 0.000 0.336 7 Y C -0.318 175.185 175.900 -0.662 0.000 0.960 7 Y CA -1.404 56.435 58.100 -0.435 0.000 1.134 7 Y CB 0.991 39.283 38.460 -0.279 0.000 1.166 7 Y HN 0.635 nan 8.280 nan 0.000 0.464 8 T N 1.823 115.452 114.554 -1.542 0.000 2.749 8 T HA 0.151 4.505 4.350 0.006 0.000 0.295 8 T C 1.156 174.743 174.700 -1.855 0.000 0.936 8 T CA -0.060 61.004 62.100 -1.728 0.000 1.060 8 T CB 1.496 69.127 68.868 -2.061 0.000 0.904 8 T HN 0.764 nan 8.240 nan 0.000 0.500 9 S N 2.352 117.260 115.700 -1.321 0.000 2.387 9 S HA -0.131 4.343 4.470 0.006 0.000 0.230 9 S C 1.226 175.509 174.600 -0.529 0.000 1.035 9 S CA 1.534 59.267 58.200 -0.779 0.000 1.014 9 S CB -0.530 62.456 63.200 -0.358 0.000 0.836 9 S HN 0.976 nan 8.310 nan 0.000 0.466 10 W N 1.971 123.025 121.300 -0.409 0.000 3.466 10 W HA 0.407 5.071 4.660 0.006 0.000 0.323 10 W C 1.211 177.557 176.519 -0.288 0.000 1.264 10 W CA 0.218 57.414 57.345 -0.247 0.000 1.750 10 W CB -0.869 28.590 29.460 -0.002 0.000 1.040 10 W HN 0.295 nan 8.180 nan 0.000 0.742 11 S N -0.207 115.078 115.700 -0.692 0.000 2.556 11 S HA -0.082 4.391 4.470 0.006 0.000 0.216 11 S C 1.661 175.989 174.600 -0.453 0.000 0.970 11 S CA 0.337 58.214 58.200 -0.539 0.000 0.912 11 S CB -0.435 62.340 63.200 -0.708 0.000 0.790 11 S HN 0.644 nan 8.310 nan 0.000 0.504 12 Q N 0.132 119.543 119.800 -0.649 0.000 2.172 12 Q HA -0.050 4.293 4.340 0.006 0.000 0.200 12 Q C 1.067 176.865 176.000 -0.336 0.000 0.964 12 Q CA 1.009 56.313 55.803 -0.832 0.000 0.855 12 Q CB -0.880 27.177 28.738 -1.135 0.000 0.918 12 Q HN 0.603 nan 8.270 nan 0.000 0.444 13 Y N 1.406 121.709 120.300 0.005 0.000 2.509 13 Y HA 0.106 4.660 4.550 0.006 0.000 0.293 13 Y C 0.646 176.628 175.900 0.135 0.000 1.133 13 Y CA -0.147 58.028 58.100 0.124 0.000 1.283 13 Y CB -0.317 38.244 38.460 0.168 0.000 1.001 13 Y HN -0.008 nan 8.280 nan 0.000 0.555 14 R N 2.272 122.907 120.500 0.224 0.000 2.585 14 R HA 0.029 4.372 4.340 0.006 0.000 0.275 14 R C 0.529 176.988 176.300 0.265 0.000 1.018 14 R CA -0.002 56.241 56.100 0.240 0.000 1.072 14 R CB 0.209 30.641 30.300 0.220 0.000 0.953 14 R HN 0.411 nan 8.270 nan 0.000 0.419 15 E N 1.729 122.089 120.200 0.266 0.000 2.371 15 E HA 0.384 4.738 4.350 0.006 0.000 0.257 15 E C 0.735 177.540 176.600 0.342 0.000 1.134 15 E CA -0.438 56.110 56.400 0.246 0.000 0.919 15 E CB 0.542 30.331 29.700 0.149 0.000 1.025 15 E HN 0.646 nan 8.360 nan 0.000 0.438 16 G N 1.879 110.845 108.800 0.278 0.000 2.582 16 G HA2 -0.382 3.582 3.960 0.006 0.000 0.288 16 G HA3 -0.382 3.582 3.960 0.006 0.000 0.288 16 G C 0.377 175.457 174.900 0.301 0.000 1.247 16 G CA 0.379 45.670 45.100 0.318 0.000 0.972 16 G HN 0.787 nan 8.290 nan 0.000 0.557 17 D N 1.241 121.813 120.400 0.287 0.000 2.264 17 D HA -0.047 4.597 4.640 0.006 0.000 0.208 17 D C 2.471 178.767 176.300 -0.007 0.000 0.966 17 D CA 1.468 55.511 54.000 0.071 0.000 0.864 17 D CB -0.682 40.118 40.800 0.000 0.000 0.933 17 D HN 0.667 nan 8.370 nan 0.000 0.499 18 G N 0.780 109.618 108.800 0.063 0.000 2.479 18 G HA2 -0.197 3.766 3.960 0.006 0.000 0.220 18 G HA3 -0.197 3.766 3.960 0.006 0.000 0.220 18 G C 0.918 175.967 174.900 0.249 0.000 1.115 18 G CA 0.307 45.479 45.100 0.120 0.000 0.757 18 G HN 0.226 nan 8.290 nan 0.000 0.560 19 S N -0.802 115.056 115.700 0.264 0.000 2.531 19 S HA 0.338 4.811 4.470 0.006 0.000 0.279 19 S C -0.288 174.436 174.600 0.208 0.000 1.305 19 S CA -0.546 57.770 58.200 0.194 0.000 1.058 19 S CB 0.381 63.749 63.200 0.279 0.000 0.899 19 S HN 0.380 nan 8.310 nan 0.000 0.493 20 C N 6.815 126.039 119.300 -0.127 0.000 2.535 20 C HA 0.819 5.283 4.460 0.006 0.000 0.319 20 C C -1.274 173.552 174.990 -0.275 0.000 1.171 20 C CA -0.797 58.081 59.018 -0.233 0.000 1.394 20 C CB -0.383 26.828 27.740 -0.881 0.000 1.990 20 C HN 0.866 nan 8.230 nan 0.000 0.466 21 F N 4.505 124.430 119.950 -0.042 0.000 2.618 21 F HA 0.533 5.064 4.527 0.006 0.000 0.332 21 F C -1.425 174.210 175.800 -0.275 0.000 1.061 21 F CA -2.020 55.935 58.000 -0.074 0.000 0.974 21 F CB 0.847 39.825 39.000 -0.036 0.000 1.310 21 F HN 0.305 nan 8.300 nan 0.000 0.491 22 P HA -0.199 nan 4.420 nan 0.000 0.217 22 P C 1.018 178.224 177.300 -0.157 0.000 1.151 22 P CA 1.685 64.577 63.100 -0.346 0.000 0.849 22 P CB 0.187 31.771 31.700 -0.193 0.000 0.787 23 D N -0.748 119.638 120.400 -0.024 0.000 2.157 23 D HA -0.214 4.429 4.640 0.006 0.000 0.191 23 D C 1.769 178.102 176.300 0.056 0.000 1.004 23 D CA 1.850 55.861 54.000 0.019 0.000 0.854 23 D CB -0.796 40.036 40.800 0.053 0.000 0.936 23 D HN 0.059 nan 8.370 nan 0.000 0.446 24 A N -0.359 122.528 122.820 0.110 0.000 2.216 24 A HA 0.038 4.362 4.320 0.006 0.000 0.214 24 A C 1.078 178.833 177.584 0.284 0.000 1.160 24 A CA 0.091 52.256 52.037 0.212 0.000 0.725 24 A CB -0.420 18.786 19.000 0.343 0.000 0.784 24 A HN 0.259 nan 8.150 nan 0.000 0.472 25 I N 0.789 121.442 120.570 0.138 0.000 2.474 25 I HA 0.057 4.231 4.170 0.006 0.000 0.287 25 I C -0.153 175.985 176.117 0.036 0.000 1.048 25 I CA -0.485 60.865 61.300 0.083 0.000 1.383 25 I CB 0.860 38.799 38.000 -0.101 0.000 1.412 25 I HN 0.086 nan 8.210 nan 0.000 0.531 26 D N 9.068 129.455 120.400 -0.022 0.000 2.336 26 D HA 0.152 4.795 4.640 0.006 0.000 0.249 26 D C -1.676 174.558 176.300 -0.110 0.000 1.213 26 D CA -2.168 51.830 54.000 -0.004 0.000 0.870 26 D CB 1.530 42.339 40.800 0.015 0.000 1.076 26 D HN 0.164 nan 8.370 nan 0.000 0.483 27 P HA -0.109 nan 4.420 nan 0.000 0.217 27 P C 0.636 177.597 177.300 -0.565 0.000 1.148 27 P CA 1.079 63.932 63.100 -0.413 0.000 0.828 27 P CB 0.030 31.400 31.700 -0.550 0.000 0.783 28 F N -2.901 117.011 119.950 -0.063 0.000 2.727 28 F HA 0.136 4.667 4.527 0.006 0.000 0.302 28 F C 1.879 177.637 175.800 -0.070 0.000 1.097 28 F CA -0.199 57.766 58.000 -0.058 0.000 1.330 28 F CB -0.683 38.295 39.000 -0.036 0.000 1.084 28 F HN -0.172 nan 8.300 nan 0.000 0.578 29 L N -0.144 121.074 121.223 -0.009 0.000 1.961 29 L HA -0.039 4.305 4.340 0.006 0.000 0.209 29 L C 1.188 178.012 176.870 -0.076 0.000 1.075 29 L CA 1.410 56.208 54.840 -0.069 0.000 0.749 29 L CB -0.496 41.428 42.059 -0.225 0.000 0.890 29 L HN 0.056 nan 8.230 nan 0.000 0.433 30 c N -1.147 117.379 118.600 -0.124 0.000 2.411 30 c HA 0.450 5.024 4.570 0.006 0.000 0.358 30 c C 2.059 176.101 174.090 -0.080 0.000 1.349 30 c CA 0.136 56.413 56.329 -0.087 0.000 2.326 30 c CB 0.823 43.272 42.510 -0.101 0.000 2.166 30 c HN 0.685 nan 8.230 nan 0.000 0.609 31 T N -2.658 111.868 114.554 -0.047 0.000 3.018 31 T HA 0.169 4.522 4.350 0.006 0.000 0.246 31 T C -0.001 174.496 174.700 -0.339 0.000 1.026 31 T CA 0.595 62.615 62.100 -0.134 0.000 1.081 31 T CB -0.182 68.680 68.868 -0.011 0.000 0.970 31 T HN 0.764 nan 8.240 nan 0.000 0.475 32 H N 0.087 119.103 119.070 -0.090 0.000 2.667 32 H HA 0.723 5.283 4.556 0.006 0.000 0.353 32 H C -1.392 173.888 175.328 -0.080 0.000 1.072 32 H CA -0.766 55.241 56.048 -0.068 0.000 1.214 32 H CB 2.118 31.843 29.762 -0.061 0.000 1.600 32 H HN 0.042 nan 8.280 nan 0.000 0.527 33 V N 4.633 124.571 119.914 0.040 0.000 2.409 33 V HA 0.312 4.436 4.120 0.006 0.000 0.291 33 V C 0.024 176.146 176.094 0.048 0.000 1.020 33 V CA -0.553 61.748 62.300 0.003 0.000 0.848 33 V CB 1.272 33.081 31.823 -0.024 0.000 0.990 33 V HN 0.671 nan 8.190 nan 0.000 0.430 34 I N 5.123 125.669 120.570 -0.041 0.000 2.307 34 I HA 0.288 4.462 4.170 0.006 0.000 0.289 34 I C -0.472 175.693 176.117 0.080 0.000 1.021 34 I CA -0.655 60.630 61.300 -0.025 0.000 1.224 34 I CB 0.850 38.661 38.000 -0.314 0.000 1.376 34 I HN 0.592 nan 8.210 nan 0.000 0.470 35 Y N 5.988 126.338 120.300 0.082 0.000 2.544 35 Y HA 0.019 4.573 4.550 0.006 0.000 0.330 35 Y C 0.712 176.604 175.900 -0.013 0.000 1.136 35 Y CA 0.572 58.743 58.100 0.118 0.000 1.417 35 Y CB 0.723 39.322 38.460 0.232 0.000 1.229 35 Y HN 0.468 nan 8.280 nan 0.000 0.532 36 S N 7.044 122.423 115.700 -0.534 0.000 2.430 36 S HA 0.466 4.940 4.470 0.006 0.000 0.289 36 S C -1.627 172.646 174.600 -0.545 0.000 1.143 36 S CA -0.349 57.438 58.200 -0.687 0.000 1.067 36 S CB -0.622 62.036 63.200 -0.902 0.000 0.964 36 S HN 0.543 nan 8.310 nan 0.000 0.485 37 F N 0.334 120.343 119.950 0.098 0.000 2.144 37 F HA -0.141 4.390 4.527 0.006 0.000 0.487 37 F C 0.366 176.315 175.800 0.248 0.000 1.250 37 F CA -0.023 58.030 58.000 0.088 0.000 1.572 37 F CB -1.795 37.151 39.000 -0.090 0.000 2.498 37 F HN 0.600 nan 8.300 nan 0.000 0.729 38 A N 1.746 124.876 122.820 0.517 0.000 2.269 38 A HA 0.860 5.184 4.320 0.006 0.000 0.327 38 A C 0.112 178.006 177.584 0.516 0.000 1.112 38 A CA -0.186 52.157 52.037 0.510 0.000 0.865 38 A CB 1.449 20.648 19.000 0.331 0.000 1.227 38 A HN 0.729 nan 8.150 nan 0.000 0.498 39 N N -1.403 117.541 118.700 0.408 0.000 2.906 39 N HA 0.724 5.468 4.740 0.006 0.000 0.327 39 N C -1.274 174.300 175.510 0.107 0.000 1.344 39 N CA -0.508 52.723 53.050 0.301 0.000 0.823 39 N CB 1.020 39.560 38.487 0.089 0.000 1.351 39 N HN 0.501 nan 8.380 nan 0.000 0.604 40 I N 0.332 120.963 120.570 0.102 0.000 2.534 40 I HA 0.346 4.519 4.170 0.006 0.000 0.288 40 I C -1.192 174.896 176.117 -0.048 0.000 1.077 40 I CA -0.634 60.659 61.300 -0.013 0.000 1.051 40 I CB 2.031 39.939 38.000 -0.154 0.000 1.234 40 I HN 0.512 nan 8.210 nan 0.000 0.425 41 S N 3.215 118.886 115.700 -0.049 0.000 2.668 41 S HA 0.457 4.930 4.470 0.006 0.000 0.277 41 S C -0.354 174.223 174.600 -0.038 0.000 1.170 41 S CA -0.913 57.249 58.200 -0.063 0.000 0.994 41 S CB 1.391 64.554 63.200 -0.062 0.000 1.051 41 S HN 0.852 nan 8.310 nan 0.000 0.484 42 N N 2.245 120.916 118.700 -0.049 0.000 2.780 42 N HA -0.166 4.577 4.740 0.006 0.000 0.248 42 N C -0.643 174.861 175.510 -0.011 0.000 1.102 42 N CA 0.296 53.329 53.050 -0.028 0.000 0.697 42 N CB -1.129 37.352 38.487 -0.011 0.000 1.028 42 N HN 0.806 nan 8.380 nan 0.000 0.554 43 N N -0.873 117.807 118.700 -0.033 0.000 2.725 43 N HA -0.193 4.551 4.740 0.006 0.000 0.249 43 N C -0.745 174.838 175.510 0.121 0.000 1.103 43 N CA 1.546 54.592 53.050 -0.007 0.000 0.707 43 N CB -0.852 37.636 38.487 0.001 0.000 1.043 43 N HN 0.727 nan 8.380 nan 0.000 0.553 44 E N -0.286 119.975 120.200 0.102 0.000 2.272 44 E HA 0.464 4.818 4.350 0.006 0.000 0.269 44 E C -0.047 176.616 176.600 0.106 0.000 0.877 44 E CA -0.825 55.660 56.400 0.142 0.000 0.755 44 E CB 2.317 32.051 29.700 0.056 0.000 1.192 44 E HN 0.214 nan 8.360 nan 0.000 0.422 45 I N 2.103 122.722 120.570 0.081 0.000 2.892 45 I HA 0.020 4.194 4.170 0.006 0.000 0.287 45 I C -0.289 175.613 176.117 -0.359 0.000 1.205 45 I CA 1.067 62.319 61.300 -0.081 0.000 1.409 45 I CB 0.495 38.368 38.000 -0.212 0.000 1.367 45 I HN 0.608 nan 8.210 nan 0.000 0.597 46 D N 2.487 122.692 120.400 -0.325 0.000 2.692 46 D HA 0.280 4.924 4.640 0.006 0.000 0.290 46 D C -0.896 175.444 176.300 0.066 0.000 1.281 46 D CA -0.110 53.763 54.000 -0.211 0.000 0.804 46 D CB 1.309 42.087 40.800 -0.038 0.000 1.331 46 D HN 0.636 nan 8.370 nan 0.000 0.432 47 T N -1.751 112.952 114.554 0.249 0.000 2.698 47 T HA 0.158 4.512 4.350 0.006 0.000 0.295 47 T C 0.238 175.134 174.700 0.327 0.000 1.007 47 T CA -0.176 62.127 62.100 0.340 0.000 0.980 47 T CB 0.920 69.927 68.868 0.232 0.000 1.036 47 T HN 0.540 nan 8.240 nan 0.000 0.526 48 W N -0.170 121.262 121.300 0.221 0.000 4.332 48 W HA 0.267 4.930 4.660 0.006 0.000 0.205 48 W C -0.050 176.611 176.519 0.237 0.000 0.907 48 W CA 0.085 57.570 57.345 0.234 0.000 2.184 48 W CB 0.090 29.727 29.460 0.294 0.000 0.933 48 W HN 0.583 nan 8.180 nan 0.000 0.867 49 E N 1.822 122.376 120.200 0.591 0.000 2.349 49 E HA 0.019 4.373 4.350 0.006 0.000 0.265 49 E C 1.441 178.208 176.600 0.277 0.000 1.064 49 E CA -0.093 56.589 56.400 0.470 0.000 0.886 49 E CB 0.199 30.090 29.700 0.317 0.000 1.036 49 E HN 0.248 nan 8.360 nan 0.000 0.413 50 W N 3.217 124.651 121.300 0.223 0.000 2.333 50 W HA -0.208 4.455 4.660 0.006 0.000 0.316 50 W C 0.837 177.422 176.519 0.110 0.000 1.215 50 W CA 1.271 58.703 57.345 0.145 0.000 1.278 50 W CB -1.320 28.222 29.460 0.136 0.000 1.154 50 W HN 0.416 nan 8.180 nan 0.000 0.486 51 N N 1.360 119.624 118.700 -0.726 0.000 2.421 51 N HA -0.105 4.639 4.740 0.006 0.000 0.201 51 N C 0.521 175.802 175.510 -0.382 0.000 1.198 51 N CA 0.796 53.483 53.050 -0.604 0.000 0.838 51 N CB -0.893 36.945 38.487 -1.082 0.000 1.011 51 N HN 0.028 nan 8.380 nan 0.000 0.463 52 D N 0.616 120.821 120.400 -0.325 0.000 2.158 52 D HA -0.140 4.504 4.640 0.006 0.000 0.197 52 D C 2.039 177.776 176.300 -0.937 0.000 0.995 52 D CA 1.262 54.947 54.000 -0.525 0.000 0.846 52 D CB 0.034 40.557 40.800 -0.461 0.000 0.941 52 D HN 0.316 nan 8.370 nan 0.000 0.456 53 V N -1.350 118.190 119.914 -0.624 0.000 2.407 53 V HA -0.198 3.926 4.120 0.006 0.000 0.248 53 V C 2.213 178.182 176.094 -0.208 0.000 1.055 53 V CA 1.895 63.944 62.300 -0.419 0.000 1.049 53 V CB -1.314 30.445 31.823 -0.108 0.000 0.662 53 V HN 0.054 nan 8.190 nan 0.000 0.455 54 T N 1.047 115.496 114.554 -0.175 0.000 2.812 54 T HA 0.107 4.460 4.350 0.006 0.000 0.264 54 T C 1.919 176.578 174.700 -0.069 0.000 1.042 54 T CA 1.651 63.697 62.100 -0.090 0.000 1.140 54 T CB -0.303 68.517 68.868 -0.080 0.000 0.870 54 T HN 0.373 nan 8.240 nan 0.000 0.445 55 L N -0.282 120.890 121.223 -0.086 0.000 2.141 55 L HA -0.056 4.288 4.340 0.006 0.000 0.209 55 L C 2.510 179.376 176.870 -0.007 0.000 1.094 55 L CA 1.121 55.967 54.840 0.010 0.000 0.763 55 L CB -0.681 41.455 42.059 0.129 0.000 0.908 55 L HN 0.217 nan 8.230 nan 0.000 0.437 56 Y N 0.844 120.977 120.300 -0.278 0.000 2.081 56 Y HA -0.337 4.217 4.550 0.006 0.000 0.280 56 Y C 2.561 178.294 175.900 -0.277 0.000 1.163 56 Y CA 1.621 59.513 58.100 -0.346 0.000 1.135 56 Y CB -0.947 37.332 38.460 -0.301 0.000 0.970 56 Y HN 0.333 nan 8.280 nan 0.000 0.498 57 D N -0.950 119.452 120.400 0.003 0.000 2.149 57 D HA -0.146 4.497 4.640 0.006 0.000 0.198 57 D C 1.868 178.123 176.300 -0.076 0.000 0.990 57 D CA 2.047 56.017 54.000 -0.049 0.000 0.839 57 D CB -0.093 40.699 40.800 -0.014 0.000 0.948 57 D HN 0.256 nan 8.370 nan 0.000 0.460 58 T N 0.057 114.578 114.554 -0.056 0.000 2.777 58 T HA -0.103 4.250 4.350 0.006 0.000 0.266 58 T C 1.766 176.417 174.700 -0.083 0.000 1.040 58 T CA 1.060 63.126 62.100 -0.056 0.000 1.141 58 T CB -0.342 68.511 68.868 -0.024 0.000 0.868 58 T HN 0.145 nan 8.240 nan 0.000 0.444 59 L N 1.709 122.876 121.223 -0.094 0.000 2.027 59 L HA 0.081 4.424 4.340 0.006 0.000 0.206 59 L C 1.673 178.446 176.870 -0.161 0.000 1.074 59 L CA 1.790 56.557 54.840 -0.121 0.000 0.745 59 L CB -0.856 41.163 42.059 -0.067 0.000 0.898 59 L HN 0.165 nan 8.230 nan 0.000 0.433 60 N N -1.338 117.234 118.700 -0.213 0.000 2.609 60 N HA -0.123 4.621 4.740 0.006 0.000 0.190 60 N C 1.155 176.558 175.510 -0.177 0.000 1.157 60 N CA 0.937 53.838 53.050 -0.248 0.000 0.918 60 N CB -0.017 38.258 38.487 -0.354 0.000 0.978 60 N HN 0.632 nan 8.380 nan 0.000 0.448 61 T N -1.887 112.582 114.554 -0.141 0.000 3.067 61 T HA 0.099 4.453 4.350 0.006 0.000 0.257 61 T C 1.690 176.319 174.700 -0.119 0.000 1.105 61 T CA 0.130 62.162 62.100 -0.113 0.000 1.104 61 T CB -0.165 68.651 68.868 -0.086 0.000 0.925 61 T HN 0.114 nan 8.240 nan 0.000 0.498 62 L N 0.203 121.343 121.223 -0.138 0.000 2.191 62 L HA 0.019 4.363 4.340 0.006 0.000 0.212 62 L C 2.563 179.320 176.870 -0.188 0.000 1.103 62 L CA 1.152 55.896 54.840 -0.161 0.000 0.769 62 L CB -0.562 41.391 42.059 -0.178 0.000 0.908 62 L HN 0.226 nan 8.230 nan 0.000 0.438 63 K N -0.043 120.255 120.400 -0.170 0.000 2.574 63 K HA -0.071 4.253 4.320 0.006 0.000 0.193 63 K C 1.494 178.016 176.600 -0.130 0.000 1.035 63 K CA 0.363 56.552 56.287 -0.163 0.000 0.982 63 K CB -0.019 32.392 32.500 -0.149 0.000 0.795 63 K HN 0.296 nan 8.250 nan 0.000 0.491 64 N N 0.212 118.843 118.700 -0.115 0.000 2.409 64 N HA 0.000 4.744 4.740 0.006 0.000 0.174 64 N C 1.182 176.656 175.510 -0.060 0.000 1.037 64 N CA 0.615 53.618 53.050 -0.077 0.000 0.898 64 N CB 0.323 38.772 38.487 -0.064 0.000 1.010 64 N HN 0.183 nan 8.380 nan 0.000 0.445 65 R N 0.180 120.627 120.500 -0.088 0.000 2.161 65 R HA 0.099 4.443 4.340 0.006 0.000 0.213 65 R C 0.068 176.323 176.300 -0.076 0.000 1.055 65 R CA 0.388 56.463 56.100 -0.041 0.000 0.996 65 R CB -0.115 30.161 30.300 -0.040 0.000 0.901 65 R HN 0.047 nan 8.270 nan 0.000 0.456 66 N N 0.522 119.069 118.700 -0.255 0.000 2.577 66 N HA 0.197 4.941 4.740 0.006 0.000 0.275 66 N C -2.361 173.046 175.510 -0.172 0.000 1.091 66 N CA -2.129 50.741 53.050 -0.299 0.000 0.843 66 N CB 1.955 39.944 38.487 -0.831 0.000 1.295 66 N HN -0.324 nan 8.380 nan 0.000 0.530 67 P HA -0.163 nan 4.420 nan 0.000 0.215 67 P C 0.565 177.819 177.300 -0.078 0.000 1.157 67 P CA 1.545 64.609 63.100 -0.060 0.000 0.874 67 P CB 0.300 31.989 31.700 -0.019 0.000 0.790 68 K N -1.109 119.250 120.400 -0.067 0.000 2.504 68 K HA 0.010 4.334 4.320 0.006 0.000 0.195 68 K C 1.044 177.558 176.600 -0.143 0.000 1.036 68 K CA 0.144 56.382 56.287 -0.083 0.000 0.984 68 K CB -0.469 32.003 32.500 -0.048 0.000 0.788 68 K HN 0.224 nan 8.250 nan 0.000 0.488 69 L N 2.310 123.427 121.223 -0.177 0.000 2.483 69 L HA -0.011 4.333 4.340 0.006 0.000 0.276 69 L C -0.090 176.659 176.870 -0.202 0.000 1.213 69 L CA 1.021 55.731 54.840 -0.217 0.000 0.843 69 L CB 0.414 42.331 42.059 -0.237 0.000 1.107 69 L HN 0.057 nan 8.230 nan 0.000 0.487 70 K N 2.842 123.096 120.400 -0.243 0.000 2.422 70 K HA 0.483 4.807 4.320 0.006 0.000 0.251 70 K C -0.588 175.981 176.600 -0.052 0.000 0.933 70 K CA -0.592 55.602 56.287 -0.157 0.000 0.798 70 K CB 2.355 34.740 32.500 -0.192 0.000 1.238 70 K HN 0.694 nan 8.250 nan 0.000 0.428 71 T N -0.395 114.183 114.554 0.040 0.000 2.907 71 T HA 0.775 5.129 4.350 0.006 0.000 0.292 71 T C -0.442 174.442 174.700 0.307 0.000 1.043 71 T CA -0.839 61.352 62.100 0.152 0.000 1.003 71 T CB 1.176 70.103 68.868 0.099 0.000 1.084 71 T HN 0.273 nan 8.240 nan 0.000 0.483 72 L N 1.195 122.605 121.223 0.312 0.000 2.359 72 L HA 0.762 5.105 4.340 0.006 0.000 0.256 72 L C -1.189 175.655 176.870 -0.044 0.000 1.026 72 L CA -1.013 53.938 54.840 0.185 0.000 0.828 72 L CB 2.061 44.212 42.059 0.153 0.000 1.406 72 L HN 0.702 nan 8.230 nan 0.000 0.413 73 L N 0.132 121.168 121.223 -0.313 0.000 2.334 73 L HA 0.758 5.102 4.340 0.006 0.000 0.276 73 L C -0.261 176.589 176.870 -0.033 0.000 1.014 73 L CA 0.191 54.795 54.840 -0.392 0.000 0.815 73 L CB 1.919 43.525 42.059 -0.754 0.000 1.268 73 L HN 0.571 nan 8.230 nan 0.000 0.428 74 S N 2.809 118.576 115.700 0.110 0.000 2.565 74 S HA 0.833 5.306 4.470 0.006 0.000 0.290 74 S C -1.044 173.760 174.600 0.340 0.000 1.150 74 S CA -0.571 57.785 58.200 0.260 0.000 1.058 74 S CB 1.089 64.501 63.200 0.354 0.000 1.032 74 S HN 0.461 nan 8.310 nan 0.000 0.510 75 V N 3.671 123.767 119.914 0.303 0.000 2.448 75 V HA 0.877 5.001 4.120 0.006 0.000 0.295 75 V C 1.010 177.116 176.094 0.020 0.000 1.025 75 V CA 0.219 62.620 62.300 0.169 0.000 0.859 75 V CB 0.224 32.161 31.823 0.191 0.000 0.988 75 V HN 1.297 nan 8.190 nan 0.000 0.431 76 G N 3.057 111.613 108.800 -0.407 0.000 2.846 76 G HA2 0.460 4.423 3.960 0.006 0.000 0.225 76 G HA3 0.460 4.423 3.960 0.006 0.000 0.225 76 G C 0.432 174.827 174.900 -0.841 0.000 1.285 76 G CA 0.054 44.749 45.100 -0.676 0.000 1.055 76 G HN 2.610 nan 8.290 nan 0.000 0.579 77 G N -2.646 105.534 108.800 -1.034 0.000 2.655 77 G HA2 0.053 4.016 3.960 0.006 0.000 0.680 77 G HA3 0.053 4.016 3.960 0.006 0.000 0.680 77 G C 0.654 175.111 174.900 -0.737 0.000 1.302 77 G CA 0.554 44.629 45.100 -1.708 0.000 0.872 77 G HN 1.341 nan 8.290 nan 0.000 0.540 78 W N -0.027 121.040 121.300 -0.388 0.000 2.436 78 W HA -0.012 4.652 4.660 0.007 0.000 0.284 78 W C 2.102 178.554 176.519 -0.113 0.000 1.225 78 W CA 1.240 58.473 57.345 -0.187 0.000 1.271 78 W CB -0.226 29.149 29.460 -0.141 0.000 1.114 78 W HN 0.563 nan 8.180 nan 0.000 0.559 79 N N -0.463 118.282 118.700 0.074 0.000 2.362 79 N HA -0.011 4.733 4.740 0.006 0.000 0.211 79 N C -0.769 174.878 175.510 0.229 0.000 1.170 79 N CA -0.101 53.009 53.050 0.100 0.000 0.828 79 N CB -0.278 38.224 38.487 0.025 0.000 1.034 79 N HN -0.182 nan 8.380 nan 0.000 0.475 80 F N 0.705 120.661 119.950 0.011 0.000 2.430 80 F HA 0.421 4.951 4.527 0.006 0.000 0.362 80 F C 0.740 176.525 175.800 -0.025 0.000 1.103 80 F CA -1.119 56.898 58.000 0.028 0.000 1.045 80 F CB 0.457 39.448 39.000 -0.016 0.000 1.276 80 F HN -0.113 nan 8.300 nan 0.000 0.444 81 G N 7.171 115.826 108.800 -0.241 0.000 2.134 81 G HA2 -0.072 3.892 3.960 0.006 0.000 0.253 81 G HA3 -0.072 3.892 3.960 0.006 0.000 0.253 81 G C -1.857 173.036 174.900 -0.011 0.000 0.960 81 G CA -0.708 44.307 45.100 -0.142 0.000 0.922 81 G HN 0.550 nan 8.290 nan 0.000 0.394 82 P HA -0.153 nan 4.420 nan 0.000 0.216 82 P C 1.629 179.021 177.300 0.153 0.000 1.153 82 P CA 1.605 64.851 63.100 0.243 0.000 0.858 82 P CB 0.217 32.099 31.700 0.302 0.000 0.789 83 E N -0.227 120.019 120.200 0.077 0.000 2.058 83 E HA -0.191 4.162 4.350 0.006 0.000 0.194 83 E C 1.977 178.532 176.600 -0.074 0.000 0.997 83 E CA 1.220 57.635 56.400 0.026 0.000 0.801 83 E CB -1.057 28.638 29.700 -0.009 0.000 0.746 83 E HN 0.259 nan 8.360 nan 0.000 0.450 84 R N -0.442 119.954 120.500 -0.173 0.000 2.103 84 R HA -0.152 4.192 4.340 0.006 0.000 0.242 84 R C 2.161 178.304 176.300 -0.262 0.000 1.142 84 R CA 1.462 57.388 56.100 -0.291 0.000 0.960 84 R CB -0.510 29.434 30.300 -0.594 0.000 0.858 84 R HN 0.157 nan 8.270 nan 0.000 0.439 85 F N 0.661 120.410 119.950 -0.334 0.000 2.113 85 F HA -0.131 4.400 4.527 0.006 0.000 0.297 85 F C 2.742 178.079 175.800 -0.771 0.000 1.103 85 F CA 1.393 58.984 58.000 -0.682 0.000 1.248 85 F CB -0.610 37.544 39.000 -1.410 0.000 0.999 85 F HN -0.086 nan 8.300 nan 0.000 0.475 86 S N -0.480 115.027 115.700 -0.322 0.000 2.419 86 S HA -0.238 4.236 4.470 0.006 0.000 0.235 86 S C 2.187 176.786 174.600 -0.002 0.000 1.019 86 S CA 1.458 59.665 58.200 0.011 0.000 0.982 86 S CB -0.379 62.986 63.200 0.274 0.000 0.789 86 S HN 0.416 nan 8.310 nan 0.000 0.490 87 K N 0.398 120.750 120.400 -0.080 0.000 2.167 87 K HA 0.114 4.437 4.320 0.006 0.000 0.203 87 K C 1.853 178.388 176.600 -0.108 0.000 1.052 87 K CA 1.060 57.299 56.287 -0.080 0.000 0.956 87 K CB -0.120 32.320 32.500 -0.099 0.000 0.735 87 K HN 0.411 nan 8.250 nan 0.000 0.451 88 I N 0.772 121.248 120.570 -0.157 0.000 2.500 88 I HA -0.121 4.052 4.170 0.006 0.000 0.252 88 I C 2.302 178.360 176.117 -0.098 0.000 1.142 88 I CA 0.879 62.083 61.300 -0.161 0.000 1.451 88 I CB -0.303 37.523 38.000 -0.291 0.000 1.093 88 I HN 0.189 nan 8.210 nan 0.000 0.430 89 A N 0.241 123.019 122.820 -0.070 0.000 2.021 89 A HA -0.056 4.267 4.320 0.006 0.000 0.216 89 A C 2.450 179.949 177.584 -0.141 0.000 1.163 89 A CA 1.181 53.225 52.037 0.012 0.000 0.676 89 A CB -0.315 18.803 19.000 0.197 0.000 0.818 89 A HN 0.324 nan 8.150 nan 0.000 0.453 90 S N -0.024 115.536 115.700 -0.233 0.000 2.387 90 S HA -0.012 4.461 4.470 0.006 0.000 0.226 90 S C 0.743 175.157 174.600 -0.310 0.000 1.026 90 S CA 0.877 58.772 58.200 -0.509 0.000 0.972 90 S CB -0.096 62.961 63.200 -0.238 0.000 0.814 90 S HN 0.538 nan 8.310 nan 0.000 0.477 91 K N 2.366 122.670 120.400 -0.160 0.000 2.263 91 K HA 0.184 4.507 4.320 0.006 0.000 0.282 91 K C 1.279 177.836 176.600 -0.072 0.000 1.089 91 K CA -0.019 56.210 56.287 -0.097 0.000 0.907 91 K CB 1.009 33.469 32.500 -0.066 0.000 1.148 91 K HN 0.259 nan 8.250 nan 0.000 0.470 92 T N 0.097 114.615 114.554 -0.060 0.000 2.721 92 T HA -0.331 4.023 4.350 0.006 0.000 0.268 92 T C 1.773 176.468 174.700 -0.009 0.000 1.038 92 T CA 1.713 63.798 62.100 -0.025 0.000 1.145 92 T CB -0.114 68.748 68.868 -0.012 0.000 0.858 92 T HN 0.645 nan 8.240 nan 0.000 0.459 93 Q N 1.788 121.581 119.800 -0.012 0.000 2.061 93 Q HA -0.161 4.182 4.340 0.006 0.000 0.204 93 Q C 2.428 178.431 176.000 0.004 0.000 0.984 93 Q CA 2.644 58.445 55.803 -0.003 0.000 0.846 93 Q CB -0.769 27.965 28.738 -0.007 0.000 0.902 93 Q HN 0.780 nan 8.270 nan 0.000 0.421 94 S N 0.140 115.836 115.700 -0.007 0.000 2.461 94 S HA -0.052 4.421 4.470 0.006 0.000 0.228 94 S C 2.012 176.632 174.600 0.032 0.000 1.005 94 S CA 0.709 58.909 58.200 -0.001 0.000 0.942 94 S CB -0.210 62.970 63.200 -0.033 0.000 0.776 94 S HN 0.473 nan 8.310 nan 0.000 0.514 95 R N 1.633 122.154 120.500 0.034 0.000 2.073 95 R HA 0.135 4.478 4.340 0.006 0.000 0.229 95 R C 2.635 179.008 176.300 0.120 0.000 1.120 95 R CA 0.729 56.884 56.100 0.092 0.000 0.967 95 R CB -0.249 30.084 30.300 0.056 0.000 0.862 95 R HN 0.341 nan 8.270 nan 0.000 0.436 96 R N -0.156 120.382 120.500 0.064 0.000 2.115 96 R HA -0.078 4.266 4.340 0.006 0.000 0.230 96 R C 1.512 177.844 176.300 0.053 0.000 1.111 96 R CA 1.831 57.958 56.100 0.045 0.000 0.976 96 R CB -0.211 30.103 30.300 0.024 0.000 0.870 96 R HN 0.242 nan 8.270 nan 0.000 0.445 97 T N 0.720 115.315 114.554 0.068 0.000 2.821 97 T HA -0.135 4.218 4.350 0.006 0.000 0.267 97 T C 1.229 175.993 174.700 0.107 0.000 1.046 97 T CA 1.312 63.453 62.100 0.069 0.000 1.139 97 T CB -0.283 68.620 68.868 0.059 0.000 0.871 97 T HN 0.266 nan 8.240 nan 0.000 0.454 98 F N 1.769 121.711 119.950 -0.013 0.000 2.113 98 F HA 0.044 4.575 4.527 0.006 0.000 0.297 98 F C 1.935 177.738 175.800 0.005 0.000 1.103 98 F CA 0.784 58.774 58.000 -0.016 0.000 1.248 98 F CB -0.568 38.414 39.000 -0.030 0.000 0.999 98 F HN 0.073 nan 8.300 nan 0.000 0.475 99 I N 0.490 120.973 120.570 -0.146 0.000 2.127 99 I HA -0.326 3.847 4.170 0.006 0.000 0.241 99 I C 2.455 178.482 176.117 -0.150 0.000 1.075 99 I CA 1.521 62.675 61.300 -0.244 0.000 1.334 99 I CB -0.664 37.280 38.000 -0.093 0.000 1.040 99 I HN 0.089 nan 8.210 nan 0.000 0.405 100 K N 0.773 121.139 120.400 -0.056 0.000 2.360 100 K HA -0.142 4.182 4.320 0.006 0.000 0.201 100 K C 2.052 178.649 176.600 -0.005 0.000 1.046 100 K CA 1.596 57.877 56.287 -0.011 0.000 0.940 100 K CB -0.131 32.376 32.500 0.011 0.000 0.748 100 K HN 0.421 nan 8.250 nan 0.000 0.465 101 S N -0.963 114.709 115.700 -0.047 0.000 2.548 101 S HA 0.024 4.498 4.470 0.006 0.000 0.215 101 S C 1.822 176.416 174.600 -0.009 0.000 0.976 101 S CA -0.004 58.189 58.200 -0.012 0.000 0.908 101 S CB 0.262 63.459 63.200 -0.005 0.000 0.781 101 S HN -0.056 nan 8.310 nan 0.000 0.519 102 V N 2.626 122.500 119.914 -0.066 0.000 2.302 102 V HA 0.069 4.192 4.120 0.006 0.000 0.243 102 V C -0.445 175.738 176.094 0.148 0.000 1.036 102 V CA 1.161 63.475 62.300 0.024 0.000 1.020 102 V CB -1.432 30.375 31.823 -0.026 0.000 0.657 102 V HN 0.311 nan 8.190 nan 0.000 0.453 103 P HA -0.175 nan 4.420 nan 0.000 0.218 103 P C -1.384 175.955 177.300 0.064 0.000 1.165 103 P CA 2.350 65.490 63.100 0.067 0.000 0.922 103 P CB -1.422 30.321 31.700 0.072 0.000 0.794 104 P HA -0.208 nan 4.420 nan 0.000 0.214 104 P C 1.600 178.961 177.300 0.102 0.000 1.169 104 P CA 1.297 64.444 63.100 0.079 0.000 0.908 104 P CB -0.640 31.115 31.700 0.091 0.000 0.791 105 F N -0.490 119.488 119.950 0.048 0.000 2.120 105 F HA -0.218 4.312 4.527 0.006 0.000 0.300 105 F C 1.936 177.825 175.800 0.148 0.000 1.095 105 F CA 1.499 59.568 58.000 0.114 0.000 1.249 105 F CB -0.830 38.260 39.000 0.151 0.000 0.995 105 F HN -0.224 nan 8.300 nan 0.000 0.480 106 L N -0.195 121.158 121.223 0.216 0.000 2.072 106 L HA -0.111 4.233 4.340 0.006 0.000 0.205 106 L C 2.438 179.334 176.870 0.044 0.000 1.079 106 L CA 1.456 56.397 54.840 0.168 0.000 0.752 106 L CB -1.199 40.933 42.059 0.121 0.000 0.906 106 L HN -0.063 nan 8.230 nan 0.000 0.436 107 R N -0.831 119.660 120.500 -0.015 0.000 2.105 107 R HA -0.105 4.238 4.340 0.006 0.000 0.239 107 R C 2.233 178.462 176.300 -0.120 0.000 1.135 107 R CA 1.673 57.735 56.100 -0.063 0.000 0.967 107 R CB -1.059 29.208 30.300 -0.056 0.000 0.861 107 R HN 0.342 nan 8.270 nan 0.000 0.442 108 T N -0.408 114.033 114.554 -0.189 0.000 2.770 108 T HA -0.067 4.287 4.350 0.006 0.000 0.263 108 T C 1.133 175.588 174.700 -0.408 0.000 1.039 108 T CA 1.186 63.088 62.100 -0.328 0.000 1.142 108 T CB -0.199 68.378 68.868 -0.484 0.000 0.868 108 T HN 0.316 nan 8.240 nan 0.000 0.435 109 H N 0.091 119.051 119.070 -0.184 0.000 2.539 109 H HA 0.313 4.872 4.556 0.006 0.000 0.267 109 H C 1.850 176.984 175.328 -0.323 0.000 0.982 109 H CA 0.549 56.484 56.048 -0.187 0.000 1.146 109 H CB 0.013 29.695 29.762 -0.134 0.000 1.382 109 H HN 0.554 nan 8.280 nan 0.000 0.577 110 G N 0.614 109.305 108.800 -0.182 0.000 2.132 110 G HA2 -0.253 3.710 3.960 0.006 0.000 0.234 110 G HA3 -0.253 3.710 3.960 0.006 0.000 0.234 110 G C -0.156 174.551 174.900 -0.322 0.000 0.989 110 G CA -0.240 44.706 45.100 -0.257 0.000 0.676 110 G HN 0.176 nan 8.290 nan 0.000 0.522 111 F N 0.696 120.582 119.950 -0.106 0.000 2.380 111 F HA 0.437 4.968 4.527 0.006 0.000 0.325 111 F C 1.323 177.076 175.800 -0.078 0.000 1.136 111 F CA -0.294 57.652 58.000 -0.090 0.000 1.171 111 F CB 0.777 39.726 39.000 -0.085 0.000 1.230 111 F HN 0.007 nan 8.300 nan 0.000 0.554 112 D N 0.739 121.228 120.400 0.149 0.000 2.402 112 D HA 0.300 4.944 4.640 0.006 0.000 0.216 112 D C 0.572 176.900 176.300 0.047 0.000 1.128 112 D CA 0.338 54.369 54.000 0.053 0.000 0.833 112 D CB 0.725 41.550 40.800 0.041 0.000 0.971 112 D HN 0.655 nan 8.370 nan 0.000 0.503 113 G N 0.648 109.495 108.800 0.079 0.000 2.322 113 G HA2 0.362 4.326 3.960 0.006 0.000 0.295 113 G HA3 0.362 4.326 3.960 0.006 0.000 0.295 113 G C -2.335 172.619 174.900 0.089 0.000 1.369 113 G CA -0.840 44.291 45.100 0.052 0.000 0.821 113 G HN 0.057 nan 8.290 nan 0.000 0.536 114 L N 0.030 121.354 121.223 0.168 0.000 2.342 114 L HA 0.882 5.225 4.340 0.006 0.000 0.271 114 L C -1.295 175.648 176.870 0.121 0.000 1.008 114 L CA -0.638 54.300 54.840 0.164 0.000 0.818 114 L CB 2.316 44.548 42.059 0.288 0.000 1.296 114 L HN 0.626 nan 8.230 nan 0.000 0.427 115 D N 3.315 123.782 120.400 0.112 0.000 2.481 115 D HA 0.393 5.037 4.640 0.006 0.000 0.246 115 D C -1.338 175.056 176.300 0.158 0.000 1.109 115 D CA -0.163 53.902 54.000 0.108 0.000 0.845 115 D CB 1.021 41.907 40.800 0.143 0.000 1.160 115 D HN 0.506 nan 8.370 nan 0.000 0.534 116 L N 3.024 124.314 121.223 0.111 0.000 2.281 116 L HA 0.618 4.962 4.340 0.006 0.000 0.285 116 L C 0.418 177.331 176.870 0.073 0.000 1.074 116 L CA -0.687 54.222 54.840 0.116 0.000 0.817 116 L CB 1.517 43.618 42.059 0.070 0.000 1.168 116 L HN 0.591 nan 8.230 nan 0.000 0.434 117 A N 3.981 126.839 122.820 0.064 0.000 3.113 117 A HA 0.123 4.446 4.320 0.006 0.000 0.307 117 A C -0.566 176.924 177.584 -0.157 0.000 1.025 117 A CA -0.496 51.513 52.037 -0.048 0.000 1.012 117 A CB -0.052 18.957 19.000 0.016 0.000 1.085 117 A HN 0.748 nan 8.150 nan 0.000 0.519 118 W N 2.257 123.268 121.300 -0.482 0.000 2.774 118 W HA 0.216 4.880 4.660 0.006 0.000 0.353 118 W C -0.829 175.435 176.519 -0.426 0.000 1.373 118 W CA -0.434 56.508 57.345 -0.671 0.000 1.432 118 W CB -0.057 28.837 29.460 -0.944 0.000 1.545 118 W HN 0.336 nan 8.180 nan 0.000 0.531 119 L N 9.920 131.113 121.223 -0.049 0.000 2.404 119 L HA -0.006 4.338 4.340 0.006 0.000 0.277 119 L C -0.750 175.898 176.870 -0.370 0.000 1.184 119 L CA -0.307 54.181 54.840 -0.586 0.000 1.013 119 L CB -1.001 40.541 42.059 -0.863 0.000 1.318 119 L HN 0.306 nan 8.230 nan 0.000 0.435 120 Y N 1.098 121.391 120.300 -0.012 0.000 2.805 120 Y HA -0.129 4.424 4.550 0.006 0.000 0.044 120 Y C -2.331 173.371 175.900 -0.331 0.000 2.040 120 Y CA -1.410 56.605 58.100 -0.143 0.000 1.187 120 Y CB -1.765 36.685 38.460 -0.016 0.000 1.859 120 Y HN 0.488 nan 8.280 nan 0.000 0.293 121 P HA 0.356 nan 4.420 nan 0.000 0.271 121 P C 0.784 177.813 177.300 -0.453 0.000 1.216 121 P CA 0.676 63.252 63.100 -0.874 0.000 0.771 121 P CB 1.066 32.012 31.700 -1.256 0.000 0.864 122 G N 1.720 110.368 108.800 -0.254 0.000 2.531 122 G HA2 0.178 4.142 3.960 0.006 0.000 0.313 122 G HA3 0.178 4.142 3.960 0.006 0.000 0.313 122 G C 0.872 175.662 174.900 -0.182 0.000 1.238 122 G CA -0.541 44.465 45.100 -0.156 0.000 0.994 122 G HN 0.401 nan 8.290 nan 0.000 0.493 123 R N -0.636 119.785 120.500 -0.131 0.000 2.139 123 R HA -0.061 4.283 4.340 0.006 0.000 0.243 123 R C 2.102 178.333 176.300 -0.116 0.000 1.145 123 R CA 1.146 57.172 56.100 -0.125 0.000 0.976 123 R CB -0.109 30.138 30.300 -0.088 0.000 0.866 123 R HN 0.454 nan 8.270 nan 0.000 0.449 124 R N -0.179 120.275 120.500 -0.077 0.000 2.319 124 R HA 0.009 4.352 4.340 0.006 0.000 0.204 124 R C 0.366 176.631 176.300 -0.058 0.000 0.954 124 R CA 0.352 56.420 56.100 -0.054 0.000 1.066 124 R CB 0.325 30.633 30.300 0.013 0.000 0.991 124 R HN 0.326 nan 8.270 nan 0.000 0.486 125 D N 0.012 120.349 120.400 -0.105 0.000 2.431 125 D HA -0.046 4.598 4.640 0.006 0.000 0.227 125 D C 1.456 177.623 176.300 -0.222 0.000 1.030 125 D CA 0.141 54.093 54.000 -0.080 0.000 0.897 125 D CB 0.248 40.952 40.800 -0.161 0.000 1.058 125 D HN 0.033 nan 8.370 nan 0.000 0.500 126 K N 1.670 121.906 120.400 -0.274 0.000 2.090 126 K HA -0.257 4.066 4.320 0.006 0.000 0.218 126 K C 2.096 178.589 176.600 -0.178 0.000 1.055 126 K CA 1.409 57.552 56.287 -0.239 0.000 0.941 126 K CB 0.075 32.456 32.500 -0.198 0.000 0.722 126 K HN -0.059 nan 8.250 nan 0.000 0.458 127 R N -0.510 119.844 120.500 -0.243 0.000 2.096 127 R HA -0.141 4.202 4.340 0.006 0.000 0.235 127 R C 2.144 178.371 176.300 -0.121 0.000 1.127 127 R CA 1.720 57.685 56.100 -0.224 0.000 0.968 127 R CB -0.216 29.877 30.300 -0.346 0.000 0.861 127 R HN 0.488 nan 8.270 nan 0.000 0.440 128 H N 0.214 119.314 119.070 0.051 0.000 2.436 128 H HA -0.049 4.510 4.556 0.006 0.000 0.294 128 H C 2.075 177.488 175.328 0.141 0.000 1.048 128 H CA 0.585 56.697 56.048 0.107 0.000 1.353 128 H CB -0.349 29.512 29.762 0.164 0.000 1.414 128 H HN 0.183 nan 8.280 nan 0.000 0.536 129 L N 0.671 122.011 121.223 0.195 0.000 2.012 129 L HA -0.207 4.136 4.340 0.006 0.000 0.210 129 L C 2.020 178.960 176.870 0.117 0.000 1.073 129 L CA 1.769 56.694 54.840 0.143 0.000 0.748 129 L CB -0.416 41.589 42.059 -0.091 0.000 0.891 129 L HN 0.232 nan 8.230 nan 0.000 0.431 130 T N -0.120 114.478 114.554 0.072 0.000 2.803 130 T HA -0.159 4.195 4.350 0.006 0.000 0.269 130 T C 1.824 176.573 174.700 0.080 0.000 1.052 130 T CA 1.182 63.327 62.100 0.075 0.000 1.136 130 T CB -0.289 68.609 68.868 0.050 0.000 0.864 130 T HN 0.550 nan 8.240 nan 0.000 0.467 131 A N 1.239 124.122 122.820 0.106 0.000 1.873 131 A HA 0.065 4.388 4.320 0.006 0.000 0.215 131 A C 2.239 179.863 177.584 0.067 0.000 1.186 131 A CA 1.137 53.229 52.037 0.091 0.000 0.616 131 A CB -0.796 18.293 19.000 0.148 0.000 0.823 131 A HN 0.413 nan 8.150 nan 0.000 0.442 132 L N -0.022 121.271 121.223 0.118 0.000 2.012 132 L HA -0.131 4.213 4.340 0.006 0.000 0.210 132 L C 2.361 179.254 176.870 0.039 0.000 1.073 132 L CA 2.004 56.912 54.840 0.114 0.000 0.748 132 L CB -0.426 41.756 42.059 0.206 0.000 0.891 132 L HN 0.153 nan 8.230 nan 0.000 0.431 133 V N -0.178 119.758 119.914 0.037 0.000 2.307 133 V HA -0.298 3.826 4.120 0.006 0.000 0.245 133 V C 2.627 178.649 176.094 -0.120 0.000 1.045 133 V CA 2.118 64.410 62.300 -0.013 0.000 1.024 133 V CB -0.693 31.161 31.823 0.052 0.000 0.651 133 V HN 0.523 nan 8.190 nan 0.000 0.449 134 K N 0.115 120.419 120.400 -0.161 0.000 2.020 134 K HA -0.271 4.053 4.320 0.006 0.000 0.212 134 K C 2.161 178.569 176.600 -0.321 0.000 1.050 134 K CA 2.269 58.286 56.287 -0.451 0.000 0.929 134 K CB -0.169 32.157 32.500 -0.291 0.000 0.714 134 K HN 0.529 nan 8.250 nan 0.000 0.443 135 E N -0.044 120.053 120.200 -0.172 0.000 2.106 135 E HA -0.199 4.154 4.350 0.006 0.000 0.192 135 E C 1.919 178.418 176.600 -0.168 0.000 0.984 135 E CA 1.389 57.711 56.400 -0.130 0.000 0.806 135 E CB -0.046 29.617 29.700 -0.061 0.000 0.750 135 E HN 0.274 nan 8.360 nan 0.000 0.458 136 M N 1.003 120.476 119.600 -0.211 0.000 2.117 136 M HA -0.167 4.317 4.480 0.006 0.000 0.262 136 M C 1.958 177.924 176.300 -0.557 0.000 1.065 136 M CA 1.602 56.675 55.300 -0.378 0.000 1.114 136 M CB 0.095 32.464 32.600 -0.385 0.000 1.361 136 M HN -0.210 nan 8.290 nan 0.000 0.408 137 K N 0.388 120.559 120.400 -0.383 0.000 2.057 137 K HA 0.067 4.390 4.320 0.006 0.000 0.206 137 K C 1.815 178.351 176.600 -0.106 0.000 1.050 137 K CA 1.764 57.904 56.287 -0.245 0.000 0.935 137 K CB -0.813 31.626 32.500 -0.102 0.000 0.715 137 K HN 0.399 nan 8.250 nan 0.000 0.439 138 A N 0.647 123.390 122.820 -0.127 0.000 1.940 138 A HA -0.213 4.111 4.320 0.006 0.000 0.219 138 A C 2.129 179.712 177.584 -0.002 0.000 1.176 138 A CA 2.130 54.136 52.037 -0.052 0.000 0.631 138 A CB -0.717 18.241 19.000 -0.071 0.000 0.814 138 A HN 0.511 nan 8.150 nan 0.000 0.446 139 E N -0.696 119.485 120.200 -0.032 0.000 2.110 139 E HA -0.135 4.218 4.350 0.006 0.000 0.193 139 E C 1.535 178.271 176.600 0.226 0.000 0.988 139 E CA 1.219 57.649 56.400 0.050 0.000 0.804 139 E CB -0.412 29.286 29.700 -0.004 0.000 0.745 139 E HN 0.507 nan 8.360 nan 0.000 0.458 140 F N 0.287 120.232 119.950 -0.009 0.000 2.234 140 F HA 0.128 4.659 4.527 0.006 0.000 0.299 140 F C 2.285 178.090 175.800 0.009 0.000 1.087 140 F CA 0.798 58.799 58.000 0.002 0.000 1.340 140 F CB -1.244 37.760 39.000 0.007 0.000 1.031 140 F HN 0.167 nan 8.300 nan 0.000 0.500 141 A N -0.237 122.705 122.820 0.202 0.000 1.929 141 A HA -0.150 4.174 4.320 0.006 0.000 0.216 141 A C 2.360 179.993 177.584 0.082 0.000 1.176 141 A CA 1.327 53.433 52.037 0.115 0.000 0.628 141 A CB -0.640 18.411 19.000 0.085 0.000 0.816 141 A HN 0.272 nan 8.150 nan 0.000 0.444 142 R N -0.328 120.221 120.500 0.082 0.000 2.115 142 R HA -0.073 4.271 4.340 0.006 0.000 0.226 142 R C 2.040 178.372 176.300 0.054 0.000 1.100 142 R CA 1.388 57.523 56.100 0.057 0.000 0.980 142 R CB -0.110 30.219 30.300 0.049 0.000 0.875 142 R HN 0.545 nan 8.270 nan 0.000 0.445 143 E N 0.008 120.250 120.200 0.071 0.000 2.427 143 E HA -0.059 4.294 4.350 0.006 0.000 0.196 143 E C 1.138 177.750 176.600 0.019 0.000 1.028 143 E CA 0.764 57.190 56.400 0.044 0.000 0.864 143 E CB 0.234 29.964 29.700 0.050 0.000 0.813 143 E HN 0.441 nan 8.360 nan 0.000 0.514 144 A N 0.561 123.396 122.820 0.025 0.000 2.168 144 A HA -0.097 4.227 4.320 0.006 0.000 0.215 144 A C 1.930 179.520 177.584 0.010 0.000 1.152 144 A CA 0.503 52.546 52.037 0.009 0.000 0.716 144 A CB -0.224 18.787 19.000 0.018 0.000 0.794 144 A HN 0.242 nan 8.150 nan 0.000 0.465 145 Q N -0.485 119.325 119.800 0.017 0.000 2.226 145 Q HA -0.050 4.294 4.340 0.006 0.000 0.204 145 Q C 1.998 178.002 176.000 0.007 0.000 0.975 145 Q CA 1.044 56.855 55.803 0.013 0.000 0.866 145 Q CB -0.340 28.408 28.738 0.017 0.000 0.915 145 Q HN 0.673 nan 8.270 nan 0.000 0.440 146 A N 0.267 123.090 122.820 0.005 0.000 2.264 146 A HA 0.147 4.471 4.320 0.006 0.000 0.207 146 A C 1.415 178.996 177.584 -0.005 0.000 1.196 146 A CA 0.881 52.918 52.037 -0.001 0.000 0.778 146 A CB -0.736 18.262 19.000 -0.003 0.000 0.779 146 A HN 0.482 nan 8.150 nan 0.000 0.483 147 G N -1.758 107.040 108.800 -0.004 0.000 2.132 147 G HA2 -0.170 3.794 3.960 0.006 0.000 0.234 147 G HA3 -0.170 3.794 3.960 0.006 0.000 0.234 147 G C 0.360 175.253 174.900 -0.012 0.000 0.989 147 G CA 0.780 45.877 45.100 -0.006 0.000 0.676 147 G HN 1.343 nan 8.290 nan 0.000 0.522 148 T N -1.142 113.403 114.554 -0.016 0.000 2.942 148 T HA 0.593 4.947 4.350 0.006 0.000 0.289 148 T C 0.178 174.863 174.700 -0.025 0.000 1.044 148 T CA 0.190 62.276 62.100 -0.024 0.000 1.023 148 T CB 1.718 70.566 68.868 -0.033 0.000 1.123 148 T HN 0.388 nan 8.240 nan 0.000 0.512 149 E N 1.814 121.997 120.200 -0.029 0.000 2.417 149 E HA 0.082 4.435 4.350 0.006 0.000 0.261 149 E C 0.241 176.819 176.600 -0.037 0.000 1.000 149 E CA -0.155 56.231 56.400 -0.025 0.000 0.919 149 E CB 0.413 30.099 29.700 -0.024 0.000 0.955 149 E HN 0.396 nan 8.360 nan 0.000 0.455 150 R N 4.618 125.106 120.500 -0.021 0.000 2.502 150 R HA 0.007 4.351 4.340 0.006 0.000 0.292 150 R C -0.081 176.183 176.300 -0.061 0.000 0.998 150 R CA -0.105 55.978 56.100 -0.028 0.000 1.056 150 R CB 0.228 30.543 30.300 0.025 0.000 0.939 150 R HN 0.592 nan 8.270 nan 0.000 0.411 151 L N 5.070 126.175 121.223 -0.197 0.000 2.483 151 L HA 0.041 4.384 4.340 0.006 0.000 0.275 151 L C 0.517 177.324 176.870 -0.105 0.000 1.220 151 L CA 0.101 54.757 54.840 -0.306 0.000 0.833 151 L CB 0.248 41.800 42.059 -0.844 0.000 1.102 151 L HN 0.469 nan 8.230 nan 0.000 0.490 152 L N 2.485 123.713 121.223 0.008 0.000 2.416 152 L HA 0.504 4.847 4.340 0.006 0.000 0.262 152 L C -0.523 176.498 176.870 0.252 0.000 1.093 152 L CA -0.566 54.364 54.840 0.150 0.000 0.801 152 L CB 1.351 43.518 42.059 0.180 0.000 1.191 152 L HN 0.358 nan 8.230 nan 0.000 0.459 153 L N 1.269 122.609 121.223 0.194 0.000 2.470 153 L HA 0.619 4.962 4.340 0.006 0.000 0.268 153 L C -0.496 176.312 176.870 -0.104 0.000 0.964 153 L CA 0.189 55.115 54.840 0.143 0.000 0.839 153 L CB 1.859 44.006 42.059 0.146 0.000 1.276 153 L HN 0.763 nan 8.230 nan 0.000 0.403 154 S N 3.125 118.700 115.700 -0.209 0.000 2.794 154 S HA 1.065 5.539 4.470 0.006 0.000 0.299 154 S C -0.874 173.588 174.600 -0.230 0.000 1.179 154 S CA -0.271 57.648 58.200 -0.467 0.000 0.838 154 S CB 1.738 64.216 63.200 -1.203 0.000 1.206 154 S HN 1.525 nan 8.310 nan 0.000 0.523 155 A N -0.281 122.410 122.820 -0.214 0.000 2.566 155 A HA 0.845 5.168 4.320 0.006 0.000 0.297 155 A C -0.743 176.829 177.584 -0.019 0.000 1.059 155 A CA -0.367 51.628 52.037 -0.071 0.000 0.691 155 A CB 0.991 19.950 19.000 -0.069 0.000 1.282 155 A HN 1.899 nan 8.150 nan 0.000 0.401 156 A N 1.431 124.265 122.820 0.024 0.000 2.252 156 A HA 0.648 4.972 4.320 0.006 0.000 0.309 156 A C -0.373 177.177 177.584 -0.057 0.000 1.285 156 A CA -0.310 51.747 52.037 0.034 0.000 0.900 156 A CB 0.152 19.180 19.000 0.046 0.000 1.157 156 A HN 1.329 nan 8.150 nan 0.000 0.536 157 V N 2.039 121.898 119.914 -0.093 0.000 2.715 157 V HA 0.501 4.625 4.120 0.006 0.000 0.310 157 V C 0.892 176.936 176.094 -0.082 0.000 1.054 157 V CA -0.560 61.605 62.300 -0.224 0.000 0.928 157 V CB 1.966 33.539 31.823 -0.416 0.000 1.007 157 V HN 0.987 nan 8.190 nan 0.000 0.437 158 S N 2.089 117.806 115.700 0.029 0.000 2.584 158 S HA 0.453 4.926 4.470 0.006 0.000 0.270 158 S C 0.791 175.389 174.600 -0.004 0.000 1.346 158 S CA 0.323 58.574 58.200 0.085 0.000 1.018 158 S CB 1.195 64.425 63.200 0.051 0.000 0.899 158 S HN 1.123 nan 8.310 nan 0.000 0.542 159 A N 2.725 125.529 122.820 -0.027 0.000 2.564 159 A HA 0.502 4.825 4.320 0.006 0.000 0.279 159 A C 0.736 178.474 177.584 0.257 0.000 1.232 159 A CA 0.068 52.158 52.037 0.088 0.000 0.950 159 A CB -0.295 18.718 19.000 0.022 0.000 1.138 159 A HN 0.929 nan 8.150 nan 0.000 0.526 160 G N 0.087 108.979 108.800 0.153 0.000 2.350 160 G HA2 0.333 4.297 3.960 0.006 0.000 0.306 160 G HA3 0.333 4.297 3.960 0.006 0.000 0.306 160 G C 0.717 175.679 174.900 0.103 0.000 1.094 160 G CA -0.209 44.999 45.100 0.181 0.000 0.953 160 G HN 0.317 nan 8.290 nan 0.000 0.420 161 K N 2.507 122.947 120.400 0.066 0.000 2.049 161 K HA -0.226 4.097 4.320 0.006 0.000 0.219 161 K C 2.108 178.652 176.600 -0.094 0.000 1.056 161 K CA 1.527 57.737 56.287 -0.128 0.000 0.946 161 K CB -0.158 32.031 32.500 -0.518 0.000 0.723 161 K HN 0.606 nan 8.250 nan 0.000 0.453 162 I N 0.508 121.004 120.570 -0.123 0.000 2.163 162 I HA -0.303 3.871 4.170 0.006 0.000 0.243 162 I C 2.518 178.596 176.117 -0.066 0.000 1.085 162 I CA 1.387 62.625 61.300 -0.103 0.000 1.347 162 I CB -0.529 37.408 38.000 -0.106 0.000 1.044 162 I HN 0.343 nan 8.210 nan 0.000 0.408 163 A N 1.041 123.827 122.820 -0.057 0.000 1.940 163 A HA -0.186 4.138 4.320 0.006 0.000 0.219 163 A C 2.228 179.822 177.584 0.016 0.000 1.176 163 A CA 1.529 53.520 52.037 -0.077 0.000 0.631 163 A CB -0.720 18.198 19.000 -0.137 0.000 0.814 163 A HN 0.432 nan 8.150 nan 0.000 0.446 164 I N -0.397 120.263 120.570 0.151 0.000 2.233 164 I HA -0.177 3.997 4.170 0.006 0.000 0.243 164 I C 1.684 177.895 176.117 0.155 0.000 1.093 164 I CA 1.301 62.782 61.300 0.301 0.000 1.380 164 I CB -0.552 37.624 38.000 0.293 0.000 1.067 164 I HN 0.190 nan 8.210 nan 0.000 0.413 165 D N 0.687 121.148 120.400 0.102 0.000 2.178 165 D HA -0.165 4.479 4.640 0.006 0.000 0.201 165 D C 2.203 178.484 176.300 -0.031 0.000 0.980 165 D CA 0.932 54.961 54.000 0.048 0.000 0.842 165 D CB -0.250 40.570 40.800 0.033 0.000 0.948 165 D HN 0.273 nan 8.370 nan 0.000 0.472 166 R N 0.092 120.547 120.500 -0.075 0.000 2.075 166 R HA -0.023 4.320 4.340 0.006 0.000 0.226 166 R C 1.591 177.767 176.300 -0.206 0.000 1.114 166 R CA 1.466 57.489 56.100 -0.129 0.000 0.972 166 R CB 0.035 30.253 30.300 -0.137 0.000 0.869 166 R HN 0.191 nan 8.270 nan 0.000 0.437 167 G N -1.210 107.387 108.800 -0.340 0.000 3.528 167 G HA2 0.148 4.112 3.960 0.006 0.000 0.266 167 G HA3 0.148 4.112 3.960 0.006 0.000 0.266 167 G C -0.813 173.718 174.900 -0.614 0.000 1.004 167 G CA -0.289 44.493 45.100 -0.529 0.000 0.853 167 G HN 0.090 nan 8.290 nan 0.000 0.501 168 Y N 0.310 120.533 120.300 -0.130 0.000 2.409 168 Y HA 0.497 5.050 4.550 0.006 0.000 0.343 168 Y C -0.874 174.972 175.900 -0.091 0.000 0.973 168 Y CA -1.991 56.038 58.100 -0.118 0.000 1.064 168 Y CB 2.148 40.550 38.460 -0.096 0.000 1.207 168 Y HN -0.096 nan 8.280 nan 0.000 0.452 169 D N 3.722 124.161 120.400 0.067 0.000 2.540 169 D HA 0.192 4.836 4.640 0.006 0.000 0.251 169 D C 1.028 177.337 176.300 0.015 0.000 1.159 169 D CA -0.009 54.001 54.000 0.016 0.000 0.974 169 D CB 0.251 41.050 40.800 -0.002 0.000 0.996 169 D HN 0.409 nan 8.370 nan 0.000 0.512 170 I N 1.609 122.182 120.570 0.004 0.000 2.185 170 I HA -0.303 3.871 4.170 0.006 0.000 0.246 170 I C 2.314 178.399 176.117 -0.053 0.000 1.088 170 I CA 1.041 62.318 61.300 -0.038 0.000 1.347 170 I CB -1.422 36.535 38.000 -0.071 0.000 1.041 170 I HN 0.314 nan 8.210 nan 0.000 0.415 171 A N 0.039 122.825 122.820 -0.058 0.000 1.940 171 A HA -0.214 4.109 4.320 0.006 0.000 0.219 171 A C 2.262 179.808 177.584 -0.064 0.000 1.176 171 A CA 1.366 53.365 52.037 -0.063 0.000 0.631 171 A CB -0.408 18.557 19.000 -0.059 0.000 0.814 171 A HN 0.467 nan 8.150 nan 0.000 0.446 172 Q N -0.247 119.529 119.800 -0.040 0.000 2.033 172 Q HA -0.081 4.262 4.340 0.006 0.000 0.196 172 Q C 2.266 178.247 176.000 -0.032 0.000 0.970 172 Q CA 1.656 57.444 55.803 -0.025 0.000 0.828 172 Q CB -0.514 28.239 28.738 0.025 0.000 0.895 172 Q HN 0.937 nan 8.270 nan 0.000 0.440 173 I N -2.041 118.534 120.570 0.008 0.000 2.830 173 I HA -0.040 4.133 4.170 0.006 0.000 0.263 173 I C 1.999 178.094 176.117 -0.036 0.000 1.230 173 I CA 0.700 62.021 61.300 0.036 0.000 1.480 173 I CB -0.209 37.818 38.000 0.044 0.000 1.095 173 I HN -0.130 nan 8.210 nan 0.000 0.455 174 S N 2.035 117.691 115.700 -0.073 0.000 2.382 174 S HA -0.127 4.347 4.470 0.006 0.000 0.228 174 S C 2.064 176.595 174.600 -0.114 0.000 1.027 174 S CA 1.668 59.821 58.200 -0.079 0.000 0.991 174 S CB -0.292 62.863 63.200 -0.074 0.000 0.823 174 S HN 0.650 nan 8.310 nan 0.000 0.469 175 R N -0.002 120.364 120.500 -0.222 0.000 2.236 175 R HA 0.066 4.410 4.340 0.006 0.000 0.208 175 R C 1.170 177.263 176.300 -0.345 0.000 1.036 175 R CA 1.046 56.962 56.100 -0.308 0.000 1.001 175 R CB -0.484 29.581 30.300 -0.392 0.000 0.896 175 R HN 0.486 nan 8.270 nan 0.000 0.464 176 H N 0.695 119.760 119.070 -0.008 0.000 2.639 176 H HA 0.281 4.841 4.556 0.006 0.000 0.267 176 H C 0.690 176.010 175.328 -0.013 0.000 0.958 176 H CA -0.140 55.903 56.048 -0.009 0.000 1.221 176 H CB 0.423 30.173 29.762 -0.019 0.000 1.446 176 H HN 0.020 nan 8.280 nan 0.000 0.512 177 L N 2.207 123.467 121.223 0.063 0.000 2.367 177 L HA 0.020 4.363 4.340 0.006 0.000 0.275 177 L C 1.225 178.097 176.870 0.003 0.000 1.129 177 L CA -0.199 54.642 54.840 0.002 0.000 0.839 177 L CB 1.002 43.035 42.059 -0.042 0.000 1.133 177 L HN 0.034 nan 8.230 nan 0.000 0.453 178 D N 2.798 123.195 120.400 -0.005 0.000 2.144 178 D HA -0.061 4.583 4.640 0.006 0.000 0.200 178 D C -0.042 176.352 176.300 0.158 0.000 0.978 178 D CA 1.591 55.636 54.000 0.075 0.000 0.833 178 D CB 0.221 41.093 40.800 0.120 0.000 0.961 178 D HN 0.402 nan 8.370 nan 0.000 0.470 179 F N -1.366 118.587 119.950 0.006 0.000 2.688 179 F HA 0.477 5.008 4.527 0.006 0.000 0.308 179 F C -1.782 174.015 175.800 -0.005 0.000 1.117 179 F CA -1.312 56.680 58.000 -0.013 0.000 0.976 179 F CB 0.768 39.740 39.000 -0.046 0.000 1.291 179 F HN -0.375 nan 8.300 nan 0.000 0.439 180 I N 2.561 123.238 120.570 0.178 0.000 2.378 180 I HA 0.461 4.634 4.170 0.006 0.000 0.291 180 I C -0.635 175.589 176.117 0.179 0.000 0.992 180 I CA -0.843 60.505 61.300 0.081 0.000 1.154 180 I CB 2.149 40.156 38.000 0.012 0.000 1.315 180 I HN 0.643 nan 8.210 nan 0.000 0.448 181 S N 6.973 122.772 115.700 0.165 0.000 2.433 181 S HA 0.509 4.982 4.470 0.006 0.000 0.310 181 S C -0.244 174.412 174.600 0.094 0.000 1.097 181 S CA -0.630 57.688 58.200 0.197 0.000 1.103 181 S CB 0.950 64.332 63.200 0.302 0.000 0.992 181 S HN 0.381 nan 8.310 nan 0.000 0.469 182 L N 3.763 125.025 121.223 0.065 0.000 2.281 182 L HA 0.313 4.657 4.340 0.006 0.000 0.285 182 L C 0.029 176.840 176.870 -0.098 0.000 1.074 182 L CA -0.432 54.404 54.840 -0.007 0.000 0.817 182 L CB 0.581 42.655 42.059 0.025 0.000 1.168 182 L HN 0.556 nan 8.230 nan 0.000 0.434 183 L N 4.336 125.439 121.223 -0.199 0.000 2.416 183 L HA 0.043 4.387 4.340 0.006 0.000 0.243 183 L C 0.907 177.373 176.870 -0.673 0.000 1.373 183 L CA -0.134 54.399 54.840 -0.511 0.000 1.227 183 L CB -0.665 41.248 42.059 -0.244 0.000 1.428 183 L HN 0.685 nan 8.230 nan 0.000 0.425 184 T N -2.782 111.435 114.554 -0.562 0.000 3.624 184 T HA 0.071 4.424 4.350 0.006 0.000 0.231 184 T C 0.383 174.889 174.700 -0.324 0.000 0.865 184 T CA -0.235 61.624 62.100 -0.401 0.000 0.926 184 T CB -0.708 68.161 68.868 0.002 0.000 1.189 184 T HN 0.514 nan 8.240 nan 0.000 0.640 185 Y N -2.711 117.490 120.300 -0.165 0.000 2.890 185 Y HA 0.550 5.104 4.550 0.006 0.000 0.266 185 Y C -0.012 175.944 175.900 0.094 0.000 1.090 185 Y CA -1.968 56.136 58.100 0.007 0.000 1.258 185 Y CB -0.486 38.050 38.460 0.127 0.000 1.346 185 Y HN 0.204 nan 8.280 nan 0.000 0.578 186 D N 0.111 120.515 120.400 0.006 0.000 2.643 186 D HA 0.261 4.905 4.640 0.006 0.000 0.244 186 D C 0.798 177.165 176.300 0.112 0.000 1.257 186 D CA 0.082 54.181 54.000 0.165 0.000 0.831 186 D CB -0.158 40.755 40.800 0.189 0.000 1.043 186 D HN 0.128 nan 8.370 nan 0.000 0.488 187 F N 0.139 120.262 119.950 0.288 0.000 2.128 187 F HA -0.018 4.513 4.527 0.006 0.000 0.295 187 F C 1.582 177.527 175.800 0.242 0.000 1.100 187 F CA 0.736 58.872 58.000 0.226 0.000 1.260 187 F CB -0.507 38.597 39.000 0.173 0.000 1.009 187 F HN 0.177 nan 8.300 nan 0.000 0.476 188 H N 1.027 120.332 119.070 0.392 0.000 2.955 188 H HA 0.204 4.763 4.556 0.006 0.000 0.290 188 H C 0.458 175.891 175.328 0.176 0.000 1.047 188 H CA 0.028 56.219 56.048 0.238 0.000 1.484 188 H CB 0.301 30.207 29.762 0.240 0.000 1.501 188 H HN 0.232 nan 8.280 nan 0.000 0.521 189 G N 3.237 111.945 108.800 -0.153 0.000 2.187 189 G HA2 0.052 4.015 3.960 0.006 0.000 0.239 189 G HA3 0.052 4.015 3.960 0.006 0.000 0.239 189 G C 1.038 175.891 174.900 -0.079 0.000 1.200 189 G CA 0.154 45.203 45.100 -0.085 0.000 0.888 189 G HN 0.844 nan 8.290 nan 0.000 0.482 190 A N 4.109 127.080 122.820 0.252 0.000 2.070 190 A HA -0.028 4.296 4.320 0.006 0.000 0.220 190 A C 1.947 179.647 177.584 0.194 0.000 1.159 190 A CA 1.676 53.848 52.037 0.225 0.000 0.656 190 A CB -0.456 18.682 19.000 0.230 0.000 0.800 190 A HN 0.929 nan 8.150 nan 0.000 0.453 191 W N 0.187 121.531 121.300 0.073 0.000 2.327 191 W HA 0.091 4.755 4.660 0.007 0.000 0.320 191 W C 0.624 177.164 176.519 0.034 0.000 1.161 191 W CA 0.283 57.652 57.345 0.041 0.000 1.232 191 W CB -1.327 28.142 29.460 0.014 0.000 1.203 191 W HN -0.001 nan 8.180 nan 0.000 0.453 192 R N 2.383 122.571 120.500 -0.520 0.000 2.738 192 R HA 0.023 4.367 4.340 0.006 0.000 0.268 192 R C 0.251 176.361 176.300 -0.318 0.000 1.062 192 R CA -0.133 55.699 56.100 -0.446 0.000 1.158 192 R CB 0.108 29.942 30.300 -0.777 0.000 1.046 192 R HN 0.380 nan 8.270 nan 0.000 0.493 193 Q N -0.165 119.502 119.800 -0.222 0.000 2.673 193 Q HA 0.337 4.680 4.340 0.006 0.000 0.224 193 Q C -1.032 174.805 176.000 -0.272 0.000 1.226 193 Q CA -0.406 55.265 55.803 -0.219 0.000 1.019 193 Q CB 0.670 29.329 28.738 -0.132 0.000 1.312 193 Q HN 0.466 nan 8.270 nan 0.000 0.566 194 T N -1.468 112.868 114.554 -0.362 0.000 3.097 194 T HA 0.262 4.616 4.350 0.006 0.000 0.332 194 T C -0.415 173.903 174.700 -0.637 0.000 1.269 194 T CA -0.853 61.014 62.100 -0.387 0.000 1.076 194 T CB 1.204 69.920 68.868 -0.254 0.000 1.209 194 T HN 0.256 nan 8.240 nan 0.000 0.474 195 V N 2.257 121.694 119.914 -0.795 0.000 2.599 195 V HA 0.544 4.667 4.120 0.006 0.000 0.300 195 V C 0.906 176.463 176.094 -0.895 0.000 1.034 195 V CA 1.368 62.949 62.300 -1.198 0.000 1.115 195 V CB 0.652 31.583 31.823 -1.486 0.000 0.934 195 V HN 1.262 nan 8.190 nan 0.000 0.485 196 G N 3.916 112.143 108.800 -0.955 0.000 2.698 196 G HA2 0.372 4.336 3.960 0.006 0.000 0.293 196 G HA3 0.372 4.336 3.960 0.006 0.000 0.293 196 G C -1.591 173.320 174.900 0.018 0.000 1.437 196 G CA -0.624 44.203 45.100 -0.454 0.000 0.852 196 G HN 0.635 nan 8.290 nan 0.000 0.499 197 H N 0.341 119.567 119.070 0.260 0.000 2.604 197 H HA 0.205 4.765 4.556 0.007 0.000 0.306 197 H C 1.581 177.124 175.328 0.360 0.000 1.075 197 H CA 0.104 56.400 56.048 0.413 0.000 1.357 197 H CB 1.049 31.066 29.762 0.424 0.000 1.426 197 H HN 0.847 nan 8.280 nan 0.000 0.470 198 H N 1.469 120.801 119.070 0.437 0.000 2.423 198 H HA -0.039 4.521 4.556 0.006 0.000 0.297 198 H C 0.485 176.123 175.328 0.516 0.000 1.075 198 H CA 0.886 57.197 56.048 0.437 0.000 1.342 198 H CB 0.329 30.246 29.762 0.259 0.000 1.395 198 H HN 0.317 nan 8.280 nan 0.000 0.530 199 S N 0.271 115.976 115.700 0.008 0.000 2.143 199 S HA 0.404 4.878 4.470 0.006 0.000 0.188 199 S C -3.006 171.567 174.600 -0.046 0.000 1.431 199 S CA -1.537 56.697 58.200 0.057 0.000 1.253 199 S CB 0.816 63.942 63.200 -0.123 0.000 1.137 199 S HN 0.108 nan 8.310 nan 0.000 0.457 200 P HA 0.237 nan 4.420 nan 0.000 0.275 200 P C 0.710 177.903 177.300 -0.179 0.000 1.228 200 P CA -0.763 62.227 63.100 -0.182 0.000 0.786 200 P CB 0.855 32.488 31.700 -0.111 0.000 0.927 201 L N 2.279 123.341 121.223 -0.269 0.000 2.102 201 L HA 0.312 4.656 4.340 0.006 0.000 0.202 201 L C 0.165 176.696 176.870 -0.565 0.000 1.076 201 L CA 1.780 56.334 54.840 -0.477 0.000 0.761 201 L CB -0.421 41.267 42.059 -0.617 0.000 0.921 201 L HN 0.163 nan 8.230 nan 0.000 0.444 202 F N -0.631 119.224 119.950 -0.158 0.000 2.594 202 F HA 0.413 4.944 4.527 0.006 0.000 0.335 202 F C 1.698 177.421 175.800 -0.129 0.000 1.058 202 F CA -0.802 57.122 58.000 -0.127 0.000 0.981 202 F CB 0.888 39.838 39.000 -0.083 0.000 1.289 202 F HN -0.112 nan 8.300 nan 0.000 0.490 203 R N 1.157 121.752 120.500 0.159 0.000 2.094 203 R HA 0.146 4.490 4.340 0.006 0.000 0.239 203 R C 0.379 176.649 176.300 -0.050 0.000 1.137 203 R CA 1.001 57.097 56.100 -0.008 0.000 0.943 203 R CB -0.972 29.313 30.300 -0.025 0.000 0.850 203 R HN 0.914 nan 8.270 nan 0.000 0.433 204 G N 1.603 110.389 108.800 -0.022 0.000 2.830 204 G HA2 -0.174 3.790 3.960 0.006 0.000 0.298 204 G HA3 -0.174 3.790 3.960 0.006 0.000 0.298 204 G C -0.407 174.449 174.900 -0.072 0.000 1.031 204 G CA -0.078 44.990 45.100 -0.052 0.000 1.179 204 G HN 0.266 nan 8.290 nan 0.000 0.527 205 N N -0.147 118.518 118.700 -0.057 0.000 2.299 205 N HA -0.170 4.573 4.740 0.006 0.000 0.201 205 N C 1.539 177.012 175.510 -0.061 0.000 0.973 205 N CA 1.924 54.940 53.050 -0.057 0.000 0.927 205 N CB 0.031 38.493 38.487 -0.042 0.000 1.013 205 N HN 0.530 nan 8.380 nan 0.000 0.490 206 S N 0.455 116.115 115.700 -0.067 0.000 2.790 206 S HA 0.210 4.683 4.470 0.006 0.000 0.202 206 S C -1.155 173.387 174.600 -0.096 0.000 1.383 206 S CA -0.541 57.617 58.200 -0.071 0.000 1.026 206 S CB 0.090 63.258 63.200 -0.053 0.000 1.253 206 S HN 0.209 nan 8.310 nan 0.000 0.489 207 D N 0.865 121.206 120.400 -0.100 0.000 3.013 207 D HA -0.013 4.631 4.640 0.006 0.000 0.115 207 D C 0.506 176.728 176.300 -0.131 0.000 0.864 207 D CA 0.009 53.940 54.000 -0.115 0.000 1.750 207 D CB -0.116 40.604 40.800 -0.134 0.000 2.537 207 D HN 0.398 nan 8.370 nan 0.000 0.873 208 A N 2.472 125.220 122.820 -0.120 0.000 1.835 208 A HA -0.029 4.295 4.320 0.006 0.000 0.215 208 A C 1.335 178.806 177.584 -0.190 0.000 1.199 208 A CA 1.494 53.449 52.037 -0.137 0.000 0.615 208 A CB -0.194 18.742 19.000 -0.106 0.000 0.838 208 A HN 0.419 nan 8.150 nan 0.000 0.444 209 S N -0.196 115.403 115.700 -0.169 0.000 2.562 209 S HA 0.421 4.895 4.470 0.006 0.000 0.281 209 S C 0.573 175.017 174.600 -0.260 0.000 1.333 209 S CA 0.553 58.633 58.200 -0.199 0.000 1.052 209 S CB -0.506 62.624 63.200 -0.116 0.000 0.884 209 S HN 2.062 nan 8.310 nan 0.000 0.506 213 F N 1.305 120.864 119.950 -0.652 0.000 2.771 213 F HA 0.360 4.891 4.527 0.006 0.000 0.299 213 F C 0.357 175.879 175.800 -0.464 0.000 1.177 213 F CA 0.469 57.953 58.000 -0.860 0.000 1.450 213 F CB 0.145 38.766 39.000 -0.632 0.000 1.114 213 F HN -0.076 nan 8.300 nan 0.000 0.587 214 S N 1.717 117.204 115.700 -0.355 0.000 3.315 214 S HA 0.394 4.867 4.470 0.006 0.000 0.195 214 S C -0.479 173.486 174.600 -1.057 0.000 1.394 214 S CA -0.632 57.170 58.200 -0.663 0.000 0.983 214 S CB -0.892 62.168 63.200 -0.232 0.000 1.370 214 S HN 0.538 nan 8.310 nan 0.000 0.491 215 N N -1.032 116.845 118.700 -1.372 0.000 3.049 215 N HA 0.454 5.198 4.740 0.006 0.000 0.244 215 N C 0.382 175.662 175.510 -0.382 0.000 1.203 215 N CA -0.641 51.921 53.050 -0.813 0.000 0.945 215 N CB 0.271 38.552 38.487 -0.344 0.000 1.616 215 N HN 0.006 nan 8.380 nan 0.000 0.505 216 A N 0.418 123.217 122.820 -0.034 0.000 1.915 216 A HA -0.337 3.987 4.320 0.006 0.000 0.220 216 A C 1.641 179.225 177.584 0.001 0.000 1.198 216 A CA 2.317 54.403 52.037 0.082 0.000 0.647 216 A CB -1.061 17.892 19.000 -0.078 0.000 0.825 216 A HN 0.915 nan 8.150 nan 0.000 0.456 217 D N -2.045 118.264 120.400 -0.153 0.000 2.106 217 D HA -0.234 4.410 4.640 0.006 0.000 0.191 217 D C 1.824 178.240 176.300 0.192 0.000 0.997 217 D CA 1.931 55.950 54.000 0.033 0.000 0.834 217 D CB -0.220 40.648 40.800 0.113 0.000 0.956 217 D HN 0.580 nan 8.370 nan 0.000 0.448 218 Y N 1.169 121.505 120.300 0.060 0.000 2.200 218 Y HA -0.105 4.449 4.550 0.006 0.000 0.290 218 Y C 2.339 178.326 175.900 0.146 0.000 1.137 218 Y CA 1.937 60.096 58.100 0.098 0.000 1.163 218 Y CB -0.424 38.065 38.460 0.047 0.000 0.988 218 Y HN 0.058 nan 8.280 nan 0.000 0.518 219 A N -0.491 122.517 122.820 0.313 0.000 1.883 219 A HA -0.208 4.115 4.320 0.006 0.000 0.217 219 A C 2.298 180.004 177.584 0.203 0.000 1.186 219 A CA 2.314 54.542 52.037 0.317 0.000 0.624 219 A CB -1.374 17.878 19.000 0.420 0.000 0.822 219 A HN 0.338 nan 8.150 nan 0.000 0.444 220 V N -0.298 119.726 119.914 0.182 0.000 2.307 220 V HA -0.212 3.912 4.120 0.006 0.000 0.245 220 V C 2.752 178.902 176.094 0.093 0.000 1.045 220 V CA 2.312 64.703 62.300 0.153 0.000 1.024 220 V CB -0.918 31.041 31.823 0.227 0.000 0.651 220 V HN 0.552 nan 8.190 nan 0.000 0.449 221 S N -1.291 114.452 115.700 0.073 0.000 2.400 221 S HA -0.218 4.255 4.470 0.006 0.000 0.232 221 S C 1.848 176.430 174.600 -0.030 0.000 1.025 221 S CA 1.717 59.923 58.200 0.010 0.000 0.993 221 S CB -0.419 62.778 63.200 -0.006 0.000 0.808 221 S HN 0.661 nan 8.310 nan 0.000 0.478 222 Y N 1.953 122.108 120.300 -0.241 0.000 2.184 222 Y HA -0.003 4.551 4.550 0.006 0.000 0.290 222 Y C 2.242 178.081 175.900 -0.102 0.000 1.129 222 Y CA 1.148 59.105 58.100 -0.239 0.000 1.144 222 Y CB -0.400 37.892 38.460 -0.281 0.000 0.995 222 Y HN 0.121 nan 8.280 nan 0.000 0.513 223 M N -0.409 119.176 119.600 -0.025 0.000 2.149 223 M HA -0.229 4.254 4.480 0.006 0.000 0.261 223 M C 2.245 178.481 176.300 -0.107 0.000 1.064 223 M CA 1.510 56.758 55.300 -0.087 0.000 1.102 223 M CB -1.294 31.300 32.600 -0.009 0.000 1.369 223 M HN 0.347 nan 8.290 nan 0.000 0.408 224 L N -0.983 120.200 121.223 -0.066 0.000 2.131 224 L HA -0.195 4.148 4.340 0.006 0.000 0.210 224 L C 2.853 179.668 176.870 -0.092 0.000 1.092 224 L CA 0.926 55.730 54.840 -0.060 0.000 0.759 224 L CB -0.615 41.426 42.059 -0.029 0.000 0.903 224 L HN 0.265 nan 8.230 nan 0.000 0.435 225 R N 0.241 120.663 120.500 -0.130 0.000 2.073 225 R HA -0.084 4.259 4.340 0.006 0.000 0.229 225 R C 2.079 178.261 176.300 -0.196 0.000 1.120 225 R CA 1.147 57.159 56.100 -0.145 0.000 0.967 225 R CB -0.401 29.810 30.300 -0.148 0.000 0.862 225 R HN 0.235 nan 8.270 nan 0.000 0.436 226 L N -0.332 120.710 121.223 -0.302 0.000 2.353 226 L HA -0.057 4.286 4.340 0.006 0.000 0.220 226 L C 1.414 178.191 176.870 -0.155 0.000 1.133 226 L CA 2.095 56.773 54.840 -0.271 0.000 0.798 226 L CB -0.978 40.878 42.059 -0.339 0.000 0.922 226 L HN 0.599 nan 8.230 nan 0.000 0.445 227 G N -2.162 106.563 108.800 -0.125 0.000 2.227 227 G HA2 -0.119 3.845 3.960 0.006 0.000 0.168 227 G HA3 -0.119 3.845 3.960 0.006 0.000 0.168 227 G C 0.495 175.351 174.900 -0.073 0.000 1.006 227 G CA -0.049 44.999 45.100 -0.087 0.000 0.684 227 G HN 0.586 nan 8.290 nan 0.000 0.489 228 A N 1.048 123.824 122.820 -0.074 0.000 2.440 228 A HA 0.666 4.989 4.320 0.006 0.000 0.251 228 A C -1.835 175.727 177.584 -0.037 0.000 1.089 228 A CA -0.618 51.387 52.037 -0.054 0.000 0.779 228 A CB 0.091 19.061 19.000 -0.050 0.000 1.022 228 A HN 0.146 nan 8.150 nan 0.000 0.492 229 P HA 0.319 nan 4.420 nan 0.000 0.279 229 P C 0.681 177.979 177.300 -0.003 0.000 1.239 229 P CA 0.144 63.233 63.100 -0.017 0.000 0.789 229 P CB 1.288 32.979 31.700 -0.015 0.000 0.933 230 A N 3.630 126.449 122.820 -0.002 0.000 2.019 230 A HA -0.213 4.111 4.320 0.006 0.000 0.219 230 A C 1.477 179.072 177.584 0.019 0.000 1.164 230 A CA 1.901 53.944 52.037 0.009 0.000 0.644 230 A CB -1.406 17.596 19.000 0.003 0.000 0.805 230 A HN 0.747 nan 8.150 nan 0.000 0.449 231 N N -1.243 117.463 118.700 0.011 0.000 2.515 231 N HA 0.013 4.756 4.740 0.006 0.000 0.191 231 N C 0.866 176.396 175.510 0.032 0.000 1.182 231 N CA 0.798 53.855 53.050 0.012 0.000 0.879 231 N CB 0.032 38.516 38.487 -0.005 0.000 0.984 231 N HN 0.470 nan 8.380 nan 0.000 0.453 232 K N -0.439 119.989 120.400 0.046 0.000 2.440 232 K HA 0.261 4.584 4.320 0.006 0.000 0.207 232 K C -0.267 176.397 176.600 0.107 0.000 1.112 232 K CA -0.214 56.124 56.287 0.085 0.000 1.036 232 K CB 0.785 33.322 32.500 0.062 0.000 0.935 232 K HN 0.160 nan 8.250 nan 0.000 0.564 233 L N 2.194 123.463 121.223 0.077 0.000 2.305 233 L HA 0.251 4.594 4.340 0.006 0.000 0.281 233 L C -0.495 176.434 176.870 0.097 0.000 1.085 233 L CA -0.565 54.326 54.840 0.085 0.000 0.813 233 L CB 1.420 43.517 42.059 0.063 0.000 1.157 233 L HN -0.225 nan 8.230 nan 0.000 0.436 234 V N 4.952 124.938 119.914 0.120 0.000 2.483 234 V HA 0.323 4.446 4.120 0.006 0.000 0.297 234 V C -0.010 176.157 176.094 0.122 0.000 1.027 234 V CA -0.477 61.888 62.300 0.108 0.000 0.855 234 V CB 1.844 33.731 31.823 0.107 0.000 0.995 234 V HN 0.746 nan 8.190 nan 0.000 0.424 235 M N 3.894 123.563 119.600 0.116 0.000 2.180 235 M HA 0.610 5.094 4.480 0.006 0.000 0.358 235 M C 0.635 177.022 176.300 0.145 0.000 1.233 235 M CA -0.070 55.304 55.300 0.123 0.000 1.114 235 M CB 0.880 33.558 32.600 0.131 0.000 1.594 235 M HN 0.796 nan 8.290 nan 0.000 0.467 236 G N 5.946 114.828 108.800 0.137 0.000 2.403 236 G HA2 0.528 4.492 3.960 0.006 0.000 0.259 236 G HA3 0.528 4.492 3.960 0.006 0.000 0.259 236 G C -0.816 174.284 174.900 0.334 0.000 1.244 236 G CA -0.584 44.666 45.100 0.249 0.000 0.849 236 G HN 0.799 nan 8.290 nan 0.000 0.532 237 I N 3.520 124.334 120.570 0.407 0.000 2.447 237 I HA 0.235 4.408 4.170 0.006 0.000 0.287 237 I C -2.344 173.959 176.117 0.310 0.000 1.023 237 I CA -2.140 59.344 61.300 0.308 0.000 1.083 237 I CB 3.104 41.206 38.000 0.170 0.000 1.245 237 I HN 0.269 nan 8.210 nan 0.000 0.434 238 P HA 0.123 nan 4.420 nan 0.000 0.271 238 P C 0.104 177.453 177.300 0.082 0.000 1.218 238 P CA 0.031 63.147 63.100 0.026 0.000 0.780 238 P CB 0.819 32.382 31.700 -0.229 0.000 0.901 239 T N 1.265 115.939 114.554 0.200 0.000 3.231 239 T HA 0.355 4.709 4.350 0.006 0.000 0.292 239 T C -0.566 174.288 174.700 0.257 0.000 1.001 239 T CA -0.216 61.976 62.100 0.155 0.000 0.920 239 T CB -0.563 68.401 68.868 0.160 0.000 1.140 239 T HN 0.338 nan 8.240 nan 0.000 0.525 240 F N -1.081 118.918 119.950 0.081 0.000 2.650 240 F HA 0.909 5.439 4.527 0.006 0.000 0.320 240 F C -0.132 175.710 175.800 0.070 0.000 1.091 240 F CA -1.553 56.472 58.000 0.041 0.000 0.962 240 F CB 0.742 39.734 39.000 -0.013 0.000 1.363 240 F HN -0.096 nan 8.300 nan 0.000 0.482 241 G N 0.536 109.395 108.800 0.099 0.000 2.533 241 G HA2 0.635 4.598 3.960 0.006 0.000 0.304 241 G HA3 0.635 4.598 3.960 0.006 0.000 0.304 241 G C -2.044 172.742 174.900 -0.191 0.000 1.263 241 G CA -1.341 43.719 45.100 -0.068 0.000 0.964 241 G HN 0.839 nan 8.290 nan 0.000 0.479 242 R N 0.040 120.306 120.500 -0.389 0.000 2.338 242 R HA 0.570 4.914 4.340 0.006 0.000 0.317 242 R C 0.210 176.223 176.300 -0.477 0.000 0.968 242 R CA -0.328 55.502 56.100 -0.451 0.000 0.849 242 R CB 1.361 31.307 30.300 -0.590 0.000 1.128 242 R HN 0.695 nan 8.270 nan 0.000 0.448 243 S N 2.576 117.963 115.700 -0.523 0.000 2.638 243 S HA 0.704 5.178 4.470 0.006 0.000 0.298 243 S C -0.768 173.474 174.600 -0.598 0.000 1.111 243 S CA -0.629 57.310 58.200 -0.434 0.000 1.027 243 S CB 1.252 64.286 63.200 -0.276 0.000 1.064 243 S HN 0.324 nan 8.310 nan 0.000 0.525 244 F N -0.442 119.573 119.950 0.108 0.000 2.613 244 F HA 0.488 5.017 4.527 0.005 0.000 0.310 244 F C 0.127 175.987 175.800 0.100 0.000 1.085 244 F CA -0.704 57.344 58.000 0.080 0.000 0.945 244 F CB 2.288 41.322 39.000 0.057 0.000 1.298 244 F HN 0.537 nan 8.300 nan 0.000 0.455 245 T N 3.959 118.680 114.554 0.280 0.000 2.733 245 T HA 0.508 4.861 4.350 0.006 0.000 0.294 245 T C 0.178 174.962 174.700 0.140 0.000 0.956 245 T CA -0.480 61.730 62.100 0.184 0.000 0.987 245 T CB 0.142 69.084 68.868 0.123 0.000 0.920 245 T HN 0.292 nan 8.240 nan 0.000 0.470 246 L N 2.068 123.376 121.223 0.141 0.000 2.482 246 L HA 0.318 4.661 4.340 0.006 0.000 0.273 246 L C 1.171 178.067 176.870 0.044 0.000 1.228 246 L CA -0.245 54.639 54.840 0.073 0.000 0.827 246 L CB 0.252 42.375 42.059 0.106 0.000 1.099 246 L HN 0.730 nan 8.230 nan 0.000 0.494 247 A N 1.108 123.931 122.820 0.006 0.000 2.610 247 A HA 0.483 4.807 4.320 0.006 0.000 0.291 247 A C 0.057 177.643 177.584 0.002 0.000 1.116 247 A CA 0.380 52.419 52.037 0.004 0.000 0.963 247 A CB 0.144 19.135 19.000 -0.014 0.000 1.220 247 A HN 0.697 nan 8.150 nan 0.000 0.530 248 S N -2.092 113.615 115.700 0.012 0.000 2.633 248 S HA 0.263 4.737 4.470 0.006 0.000 0.271 248 S C 0.300 174.920 174.600 0.034 0.000 1.112 248 S CA 0.294 58.502 58.200 0.014 0.000 0.828 248 S CB 0.229 63.426 63.200 -0.004 0.000 1.086 248 S HN 0.684 nan 8.310 nan 0.000 0.461 249 S N -0.212 115.510 115.700 0.037 0.000 2.660 249 S HA 0.104 4.578 4.470 0.006 0.000 0.228 249 S C 0.465 175.101 174.600 0.060 0.000 0.966 249 S CA 0.150 58.383 58.200 0.055 0.000 0.940 249 S CB -0.623 62.605 63.200 0.047 0.000 0.773 249 S HN 0.724 nan 8.310 nan 0.000 0.535 250 K N 1.382 121.804 120.400 0.038 0.000 2.349 250 K HA 0.226 4.550 4.320 0.006 0.000 0.288 250 K C 0.678 177.311 176.600 0.055 0.000 1.058 250 K CA 0.073 56.378 56.287 0.031 0.000 0.953 250 K CB 0.595 33.090 32.500 -0.009 0.000 0.997 250 K HN 0.015 nan 8.250 nan 0.000 0.477 251 T N 2.235 116.854 114.554 0.109 0.000 2.969 251 T HA -0.017 4.337 4.350 0.006 0.000 0.250 251 T C -0.110 174.731 174.700 0.234 0.000 1.021 251 T CA -0.040 62.196 62.100 0.227 0.000 1.003 251 T CB 0.042 69.100 68.868 0.316 0.000 1.040 251 T HN 0.845 nan 8.240 nan 0.000 0.492 252 D N 2.195 122.670 120.400 0.125 0.000 2.371 252 D HA 0.108 4.752 4.640 0.006 0.000 0.242 252 D C 0.660 176.974 176.300 0.024 0.000 1.218 252 D CA -0.294 53.774 54.000 0.113 0.000 0.945 252 D CB 0.783 41.625 40.800 0.070 0.000 1.137 252 D HN 0.222 nan 8.370 nan 0.000 0.464 253 V N -2.381 117.570 119.914 0.062 0.000 2.726 253 V HA 0.299 4.423 4.120 0.006 0.000 0.304 253 V C 1.432 177.462 176.094 -0.107 0.000 1.115 253 V CA 0.634 62.914 62.300 -0.034 0.000 1.264 253 V CB -0.308 31.500 31.823 -0.024 0.000 0.867 253 V HN 1.167 nan 8.190 nan 0.000 0.498 254 G N 2.241 110.926 108.800 -0.192 0.000 2.232 254 G HA2 -0.006 3.957 3.960 0.006 0.000 0.226 254 G HA3 -0.006 3.957 3.960 0.006 0.000 0.226 254 G C 0.697 175.477 174.900 -0.201 0.000 0.996 254 G CA 0.029 45.021 45.100 -0.180 0.000 0.626 254 G HN 2.413 nan 8.290 nan 0.000 0.509 255 A N 1.535 124.223 122.820 -0.221 0.000 2.587 255 A HA 0.509 4.833 4.320 0.006 0.000 0.233 255 A C -1.219 176.218 177.584 -0.245 0.000 1.049 255 A CA 0.332 52.248 52.037 -0.202 0.000 0.754 255 A CB -0.191 18.690 19.000 -0.197 0.000 0.977 255 A HN 0.248 nan 8.150 nan 0.000 0.509 256 P HA 0.160 nan 4.420 nan 0.000 0.266 256 P C -0.486 176.705 177.300 -0.182 0.000 1.193 256 P CA 0.441 63.448 63.100 -0.155 0.000 0.770 256 P CB 0.325 31.970 31.700 -0.092 0.000 0.836 257 I N 1.311 121.771 120.570 -0.183 0.000 2.828 257 I HA 0.156 4.330 4.170 0.006 0.000 0.302 257 I C 1.044 177.114 176.117 -0.078 0.000 1.101 257 I CA -0.418 60.783 61.300 -0.166 0.000 1.031 257 I CB 1.946 39.760 38.000 -0.310 0.000 1.231 257 I HN 0.330 nan 8.210 nan 0.000 0.427 258 S N 1.689 117.379 115.700 -0.016 0.000 2.540 258 S HA 0.592 5.066 4.470 0.006 0.000 0.222 258 S C 0.475 175.098 174.600 0.039 0.000 1.008 258 S CA 0.283 58.489 58.200 0.010 0.000 0.939 258 S CB 0.790 64.003 63.200 0.022 0.000 0.865 258 S HN 1.214 nan 8.310 nan 0.000 0.499 259 G N 1.472 110.316 108.800 0.073 0.000 2.356 259 G HA2 0.317 4.281 3.960 0.006 0.000 0.300 259 G HA3 0.317 4.281 3.960 0.006 0.000 0.300 259 G C -3.497 171.524 174.900 0.202 0.000 1.331 259 G CA -0.608 44.561 45.100 0.115 0.000 0.905 259 G HN 0.096 nan 8.290 nan 0.000 0.587 260 P HA 0.369 nan 4.420 nan 0.000 0.271 260 P C 0.835 178.177 177.300 0.071 0.000 1.238 260 P CA 0.671 63.833 63.100 0.103 0.000 0.794 260 P CB 0.416 32.126 31.700 0.016 0.000 0.959 261 G N 0.052 108.846 108.800 -0.009 0.000 2.580 261 G HA2 0.474 4.438 3.960 0.006 0.000 0.278 261 G HA3 0.474 4.438 3.960 0.006 0.000 0.278 261 G C 0.245 175.147 174.900 0.003 0.000 1.212 261 G CA -0.941 44.168 45.100 0.015 0.000 0.939 261 G HN 0.656 nan 8.290 nan 0.000 0.513 262 I N -1.290 119.295 120.570 0.026 0.000 2.754 262 I HA 0.334 4.508 4.170 0.006 0.000 0.285 262 I C -2.177 173.942 176.117 0.003 0.000 1.166 262 I CA -1.541 59.774 61.300 0.025 0.000 1.417 262 I CB 0.405 38.434 38.000 0.049 0.000 1.382 262 I HN 0.127 nan 8.210 nan 0.000 0.588 263 P HA 0.065 nan 4.420 nan 0.000 0.267 263 P C -0.017 177.290 177.300 0.012 0.000 1.195 263 P CA 0.117 63.218 63.100 0.002 0.000 0.773 263 P CB 0.301 32.007 31.700 0.009 0.000 0.837 264 G N 1.208 110.017 108.800 0.014 0.000 2.448 264 G HA2 0.130 4.093 3.960 0.006 0.000 0.285 264 G HA3 0.130 4.093 3.960 0.006 0.000 0.285 264 G C 0.792 175.728 174.900 0.061 0.000 1.176 264 G CA -0.478 44.650 45.100 0.046 0.000 0.852 264 G HN 0.399 nan 8.290 nan 0.000 0.530 265 R N 0.673 121.213 120.500 0.065 0.000 2.152 265 R HA -0.027 4.317 4.340 0.006 0.000 0.232 265 R C 1.193 177.354 176.300 -0.231 0.000 1.117 265 R CA 1.331 57.365 56.100 -0.111 0.000 0.981 265 R CB -0.081 30.084 30.300 -0.224 0.000 0.870 265 R HN 0.621 nan 8.270 nan 0.000 0.451 266 F N -2.219 117.800 119.950 0.115 0.000 2.553 266 F HA 0.131 4.662 4.527 0.007 0.000 0.282 266 F C 2.423 178.291 175.800 0.114 0.000 1.089 266 F CA 0.358 58.444 58.000 0.143 0.000 1.411 266 F CB -0.514 38.624 39.000 0.230 0.000 1.125 266 F HN -0.153 nan 8.300 nan 0.000 0.610 267 T N -0.205 114.512 114.554 0.271 0.000 2.867 267 T HA -0.120 4.234 4.350 0.006 0.000 0.268 267 T C 0.737 175.502 174.700 0.109 0.000 1.057 267 T CA 0.842 63.028 62.100 0.144 0.000 1.136 267 T CB -0.351 68.543 68.868 0.042 0.000 0.874 267 T HN 0.077 nan 8.240 nan 0.000 0.466 268 K N 1.766 122.217 120.400 0.084 0.000 3.311 268 K HA -0.182 4.142 4.320 0.006 0.000 0.270 268 K C -0.264 176.359 176.600 0.039 0.000 0.927 268 K CA 0.466 56.786 56.287 0.055 0.000 0.706 268 K CB -0.990 31.550 32.500 0.066 0.000 1.418 268 K HN 0.536 nan 8.250 nan 0.000 0.459 269 E N 0.970 121.180 120.200 0.017 0.000 2.311 269 E HA 0.152 4.506 4.350 0.006 0.000 0.281 269 E C -1.073 175.509 176.600 -0.030 0.000 0.905 269 E CA -0.755 55.641 56.400 -0.006 0.000 0.778 269 E CB 1.250 30.945 29.700 -0.008 0.000 1.240 269 E HN 0.084 nan 8.360 nan 0.000 0.410 270 K N 1.110 121.493 120.400 -0.030 0.000 2.485 270 K HA 0.171 4.495 4.320 0.006 0.000 0.277 270 K C 0.940 177.496 176.600 -0.073 0.000 0.990 270 K CA 1.399 57.662 56.287 -0.039 0.000 0.994 270 K CB 0.477 32.965 32.500 -0.019 0.000 0.906 270 K HN 0.844 nan 8.250 nan 0.000 0.488 271 G N 2.170 110.909 108.800 -0.103 0.000 2.267 271 G HA2 -0.296 3.668 3.960 0.006 0.000 0.257 271 G HA3 -0.296 3.668 3.960 0.006 0.000 0.257 271 G C 0.186 174.962 174.900 -0.207 0.000 0.998 271 G CA 0.118 45.109 45.100 -0.181 0.000 0.620 271 G HN 0.534 nan 8.290 nan 0.000 0.529 272 I N 0.524 121.006 120.570 -0.147 0.000 2.693 272 I HA 0.724 4.898 4.170 0.006 0.000 0.303 272 I C -0.004 176.043 176.117 -0.116 0.000 1.025 272 I CA -1.073 60.152 61.300 -0.125 0.000 1.086 272 I CB 1.981 39.905 38.000 -0.127 0.000 1.268 272 I HN -0.005 nan 8.210 nan 0.000 0.440 273 L N 3.932 125.090 121.223 -0.107 0.000 2.455 273 L HA 0.622 4.965 4.340 0.006 0.000 0.264 273 L C -0.266 176.517 176.870 -0.146 0.000 0.968 273 L CA -0.705 54.044 54.840 -0.152 0.000 0.827 273 L CB 2.080 44.001 42.059 -0.230 0.000 1.317 273 L HN 0.679 nan 8.230 nan 0.000 0.407 274 A N 1.189 123.839 122.820 -0.283 0.000 2.332 274 A HA 0.150 4.473 4.320 0.006 0.000 0.258 274 A C 0.326 177.681 177.584 -0.383 0.000 1.087 274 A CA 0.108 51.897 52.037 -0.414 0.000 0.802 274 A CB 0.152 18.575 19.000 -0.961 0.000 1.042 274 A HN 0.770 nan 8.150 nan 0.000 0.489 275 Y N 1.050 121.160 120.300 -0.317 0.000 2.274 275 Y HA -0.278 4.276 4.550 0.007 0.000 0.290 275 Y C 1.891 177.671 175.900 -0.200 0.000 1.145 275 Y CA 2.691 60.689 58.100 -0.169 0.000 1.203 275 Y CB -0.523 37.929 38.460 -0.014 0.000 0.984 275 Y HN 0.801 nan 8.280 nan 0.000 0.533 276 Y N -1.482 118.668 120.300 -0.250 0.000 2.509 276 Y HA 0.094 4.647 4.550 0.006 0.000 0.293 276 Y C 1.756 177.392 175.900 -0.439 0.000 1.133 276 Y CA 0.802 58.623 58.100 -0.466 0.000 1.283 276 Y CB -1.014 36.953 38.460 -0.822 0.000 1.001 276 Y HN 0.137 nan 8.280 nan 0.000 0.555 277 E N 0.771 120.689 120.200 -0.470 0.000 2.122 277 E HA -0.004 4.349 4.350 0.006 0.000 0.190 277 E C 1.976 178.492 176.600 -0.140 0.000 0.977 277 E CA 0.823 57.118 56.400 -0.175 0.000 0.820 277 E CB -0.090 29.486 29.700 -0.205 0.000 0.770 277 E HN 0.517 nan 8.360 nan 0.000 0.462 278 I N 0.799 121.191 120.570 -0.297 0.000 2.493 278 I HA -0.272 3.902 4.170 0.006 0.000 0.254 278 I C 2.075 178.002 176.117 -0.318 0.000 1.160 278 I CA 0.457 61.550 61.300 -0.345 0.000 1.445 278 I CB -0.083 37.620 38.000 -0.495 0.000 1.086 278 I HN 0.250 nan 8.210 nan 0.000 0.433 279 c N 0.325 118.706 118.600 -0.365 0.000 2.457 279 c HA -0.136 4.438 4.570 0.006 0.000 0.278 279 c C 2.545 176.514 174.090 -0.202 0.000 1.309 279 c CA 1.152 57.289 56.329 -0.321 0.000 1.735 279 c CB -0.809 41.546 42.510 -0.257 0.000 1.992 279 c HN 0.574 nan 8.230 nan 0.000 0.493 280 D N -0.091 120.303 120.400 -0.011 0.000 2.137 280 D HA -0.134 4.510 4.640 0.006 0.000 0.202 280 D C 1.850 178.174 176.300 0.040 0.000 0.970 280 D CA 0.816 54.881 54.000 0.108 0.000 0.837 280 D CB -0.506 40.453 40.800 0.265 0.000 0.981 280 D HN 0.460 nan 8.370 nan 0.000 0.475 281 F N 0.356 120.237 119.950 -0.115 0.000 2.202 281 F HA -0.120 4.410 4.527 0.005 0.000 0.301 281 F C 1.778 177.462 175.800 -0.192 0.000 1.082 281 F CA 0.711 58.634 58.000 -0.128 0.000 1.313 281 F CB -0.056 38.846 39.000 -0.163 0.000 1.024 281 F HN -0.002 nan 8.300 nan 0.000 0.495 282 L N 0.378 121.506 121.223 -0.158 0.000 2.191 282 L HA -0.190 4.154 4.340 0.006 0.000 0.212 282 L C 0.776 177.452 176.870 -0.323 0.000 1.103 282 L CA 1.122 55.807 54.840 -0.258 0.000 0.769 282 L CB -1.433 40.449 42.059 -0.295 0.000 0.908 282 L HN 0.070 nan 8.230 nan 0.000 0.438 283 H N 0.402 119.378 119.070 -0.156 0.000 3.138 283 H HA 0.273 4.832 4.556 0.005 0.000 0.275 283 H C 1.440 176.657 175.328 -0.185 0.000 0.997 283 H CA 0.613 56.578 56.048 -0.138 0.000 1.460 283 H CB -0.347 29.360 29.762 -0.092 0.000 1.524 283 H HN 0.312 nan 8.280 nan 0.000 0.532 284 G N 2.138 110.914 108.800 -0.039 0.000 2.137 284 G HA2 -0.140 3.824 3.960 0.006 0.000 0.237 284 G HA3 -0.140 3.824 3.960 0.006 0.000 0.237 284 G C 0.264 175.068 174.900 -0.159 0.000 1.002 284 G CA 0.094 45.142 45.100 -0.087 0.000 0.702 284 G HN 0.913 nan 8.290 nan 0.000 0.515 285 A N -0.669 122.029 122.820 -0.204 0.000 2.354 285 A HA 0.917 5.241 4.320 0.006 0.000 0.321 285 A C 0.259 177.740 177.584 -0.172 0.000 1.125 285 A CA 0.246 52.145 52.037 -0.230 0.000 0.799 285 A CB 1.275 20.066 19.000 -0.348 0.000 1.293 285 A HN 0.720 nan 8.150 nan 0.000 0.452 286 T N 2.019 116.469 114.554 -0.172 0.000 2.799 286 T HA 0.538 4.892 4.350 0.006 0.000 0.286 286 T C 0.444 174.841 174.700 -0.504 0.000 0.973 286 T CA 0.042 61.979 62.100 -0.271 0.000 1.035 286 T CB 0.764 69.507 68.868 -0.208 0.000 0.932 286 T HN 0.890 nan 8.240 nan 0.000 0.469 287 T N 1.158 115.395 114.554 -0.529 0.000 2.929 287 T HA 0.640 4.993 4.350 0.006 0.000 0.284 287 T C -0.711 173.462 174.700 -0.878 0.000 1.014 287 T CA -0.864 60.895 62.100 -0.569 0.000 1.051 287 T CB 1.064 69.779 68.868 -0.254 0.000 1.028 287 T HN 0.602 nan 8.240 nan 0.000 0.485 288 H N 0.500 119.237 119.070 -0.555 0.000 2.977 288 H HA 0.691 5.250 4.556 0.005 0.000 0.350 288 H C -0.749 174.234 175.328 -0.576 0.000 1.238 288 H CA -0.960 54.682 56.048 -0.676 0.000 1.124 288 H CB 2.119 31.101 29.762 -1.301 0.000 1.866 288 H HN 0.754 nan 8.280 nan 0.000 0.550 289 R N 1.285 121.686 120.500 -0.165 0.000 2.518 289 R HA 0.232 4.576 4.340 0.006 0.000 0.287 289 R C -1.491 174.872 176.300 0.105 0.000 1.135 289 R CA -0.585 55.477 56.100 -0.065 0.000 0.967 289 R CB 0.730 31.010 30.300 -0.034 0.000 1.212 289 R HN 0.205 nan 8.270 nan 0.000 0.422 290 F N 4.989 125.101 119.950 0.269 0.000 2.538 290 F HA 0.088 4.619 4.527 0.006 0.000 0.382 290 F C 1.797 177.661 175.800 0.106 0.000 1.069 290 F CA -0.199 57.920 58.000 0.198 0.000 1.138 290 F CB 0.689 39.788 39.000 0.165 0.000 1.068 290 F HN 0.567 nan 8.300 nan 0.000 0.556 291 R N 0.322 120.976 120.500 0.257 0.000 2.119 291 R HA -0.052 4.291 4.340 0.006 0.000 0.222 291 R C 1.140 177.522 176.300 0.136 0.000 1.088 291 R CA 1.211 57.404 56.100 0.155 0.000 0.984 291 R CB -0.303 30.066 30.300 0.115 0.000 0.884 291 R HN 0.328 nan 8.270 nan 0.000 0.447 292 D N 1.307 121.785 120.400 0.131 0.000 2.078 292 D HA -0.144 4.499 4.640 0.006 0.000 0.193 292 D C 1.890 178.271 176.300 0.135 0.000 0.990 292 D CA 1.493 55.544 54.000 0.084 0.000 0.827 292 D CB -0.156 40.663 40.800 0.032 0.000 0.975 292 D HN 0.346 nan 8.370 nan 0.000 0.451 293 Q N -0.142 119.734 119.800 0.126 0.000 2.311 293 Q HA 0.061 4.405 4.340 0.006 0.000 0.203 293 Q C -0.155 175.885 176.000 0.067 0.000 0.954 293 Q CA 0.192 56.052 55.803 0.095 0.000 0.885 293 Q CB 0.135 28.876 28.738 0.005 0.000 0.963 293 Q HN 0.251 nan 8.270 nan 0.000 0.471 294 Q N -0.834 119.032 119.800 0.110 0.000 2.459 294 Q HA -0.126 4.218 4.340 0.006 0.000 0.314 294 Q C -1.223 174.756 176.000 -0.034 0.000 1.432 294 Q CA 0.432 56.268 55.803 0.055 0.000 0.823 294 Q CB -2.522 26.254 28.738 0.063 0.000 1.124 294 Q HN 0.252 nan 8.270 nan 0.000 0.392 295 V N -4.801 115.098 119.914 -0.025 0.000 2.969 295 V HA 0.753 4.876 4.120 0.006 0.000 0.304 295 V C -2.828 173.243 176.094 -0.037 0.000 1.192 295 V CA -2.456 59.756 62.300 -0.146 0.000 0.962 295 V CB 2.320 33.800 31.823 -0.571 0.000 1.045 295 V HN -0.109 nan 8.190 nan 0.000 0.428 296 P HA 0.518 nan 4.420 nan 0.000 0.277 296 P C -1.557 175.652 177.300 -0.152 0.000 1.276 296 P CA 0.142 63.052 63.100 -0.317 0.000 0.788 296 P CB 0.183 31.273 31.700 -1.016 0.000 1.114 297 Y N -3.058 117.031 120.300 -0.352 0.000 2.457 297 Y HA 0.695 5.248 4.550 0.005 0.000 0.322 297 Y C -2.069 173.681 175.900 -0.249 0.000 1.218 297 Y CA -1.434 56.421 58.100 -0.407 0.000 1.116 297 Y CB 0.099 38.094 38.460 -0.774 0.000 1.335 297 Y HN 0.521 nan 8.280 nan 0.000 0.452 298 A N 2.108 124.820 122.820 -0.180 0.000 2.454 298 A HA 0.976 5.299 4.320 0.006 0.000 0.302 298 A C -1.041 176.500 177.584 -0.071 0.000 1.079 298 A CA -0.659 51.292 52.037 -0.143 0.000 0.731 298 A CB 1.753 20.778 19.000 0.043 0.000 1.299 298 A HN 0.951 nan 8.150 nan 0.000 0.413 299 T N 0.946 115.523 114.554 0.037 0.000 2.909 299 T HA 0.725 5.078 4.350 0.006 0.000 0.299 299 T C -0.859 173.917 174.700 0.128 0.000 1.073 299 T CA -0.793 61.426 62.100 0.198 0.000 0.999 299 T CB 1.716 70.769 68.868 0.309 0.000 1.098 299 T HN 0.719 nan 8.240 nan 0.000 0.477 300 K N 1.373 121.871 120.400 0.164 0.000 2.587 300 K HA 0.493 4.817 4.320 0.006 0.000 0.256 300 K C 0.477 177.122 176.600 0.074 0.000 0.974 300 K CA 0.201 56.487 56.287 -0.001 0.000 0.855 300 K CB 1.222 33.538 32.500 -0.308 0.000 1.292 300 K HN 1.017 nan 8.250 nan 0.000 0.444 301 G N 3.920 112.755 108.800 0.058 0.000 2.556 301 G HA2 -0.371 3.592 3.960 0.006 0.000 0.283 301 G HA3 -0.371 3.592 3.960 0.006 0.000 0.283 301 G C -0.115 174.858 174.900 0.121 0.000 1.177 301 G CA 0.535 45.680 45.100 0.075 0.000 0.978 301 G HN 0.874 nan 8.290 nan 0.000 0.554 302 N N 0.995 119.774 118.700 0.131 0.000 2.380 302 N HA 0.262 5.006 4.740 0.006 0.000 0.255 302 N C -0.085 175.545 175.510 0.201 0.000 1.158 302 N CA 0.154 53.293 53.050 0.149 0.000 0.878 302 N CB 0.770 39.323 38.487 0.110 0.000 1.138 302 N HN 0.560 nan 8.380 nan 0.000 0.509 303 Q N 0.413 120.367 119.800 0.256 0.000 2.331 303 Q HA 0.274 4.618 4.340 0.006 0.000 0.267 303 Q C -1.544 174.705 176.000 0.416 0.000 1.006 303 Q CA -0.271 55.722 55.803 0.316 0.000 0.818 303 Q CB 2.046 31.001 28.738 0.362 0.000 1.276 303 Q HN 0.503 nan 8.270 nan 0.000 0.450 304 W N 3.768 125.192 121.300 0.206 0.000 2.475 304 W HA 0.566 5.228 4.660 0.005 0.000 0.320 304 W C -1.387 175.229 176.519 0.162 0.000 1.022 304 W CA -0.571 56.919 57.345 0.241 0.000 1.240 304 W CB 1.103 30.713 29.460 0.251 0.000 1.328 304 W HN 0.282 nan 8.180 nan 0.000 0.439 305 V N 6.002 125.801 119.914 -0.193 0.000 2.448 305 V HA 0.718 4.841 4.120 0.006 0.000 0.295 305 V C 0.036 175.875 176.094 -0.425 0.000 1.025 305 V CA -0.894 61.227 62.300 -0.299 0.000 0.859 305 V CB 1.201 32.707 31.823 -0.528 0.000 0.988 305 V HN 0.655 nan 8.190 nan 0.000 0.431 306 A N 5.766 128.438 122.820 -0.245 0.000 2.276 306 A HA 0.902 5.226 4.320 0.006 0.000 0.316 306 A C -0.848 176.720 177.584 -0.028 0.000 1.229 306 A CA -0.311 51.570 52.037 -0.261 0.000 0.851 306 A CB 0.487 19.374 19.000 -0.188 0.000 1.165 306 A HN 1.150 nan 8.150 nan 0.000 0.513 307 Y N -0.245 119.993 120.300 -0.103 0.000 2.900 307 Y HA 0.736 5.289 4.550 0.006 0.000 0.318 307 Y C -1.386 174.621 175.900 0.178 0.000 1.457 307 Y CA -1.646 56.494 58.100 0.066 0.000 1.082 307 Y CB 0.856 39.321 38.460 0.007 0.000 1.419 307 Y HN 0.434 nan 8.280 nan 0.000 0.459 308 D N 1.307 121.780 120.400 0.123 0.000 2.629 308 D HA 0.267 4.911 4.640 0.006 0.000 0.250 308 D C -1.456 174.909 176.300 0.108 0.000 1.126 308 D CA -0.294 53.701 54.000 -0.008 0.000 0.852 308 D CB 2.311 43.111 40.800 -0.001 0.000 1.335 308 D HN 0.683 nan 8.370 nan 0.000 0.518 309 D N -0.014 120.404 120.400 0.030 0.000 2.564 309 D HA 0.099 4.742 4.640 0.006 0.000 0.273 309 D C 1.166 177.471 176.300 0.009 0.000 1.192 309 D CA -0.448 53.631 54.000 0.131 0.000 1.080 309 D CB 0.863 41.785 40.800 0.202 0.000 1.160 309 D HN 0.116 nan 8.370 nan 0.000 0.607 310 Q N -0.719 119.106 119.800 0.041 0.000 2.096 310 Q HA -0.226 4.118 4.340 0.006 0.000 0.204 310 Q C 1.778 177.784 176.000 0.011 0.000 0.982 310 Q CA 1.957 57.771 55.803 0.018 0.000 0.850 310 Q CB -0.157 28.613 28.738 0.053 0.000 0.901 310 Q HN 0.759 nan 8.270 nan 0.000 0.422 311 E N 0.621 120.832 120.200 0.019 0.000 2.112 311 E HA -0.136 4.218 4.350 0.006 0.000 0.190 311 E C 1.988 178.583 176.600 -0.009 0.000 0.979 311 E CA 1.413 57.819 56.400 0.009 0.000 0.814 311 E CB -0.100 29.609 29.700 0.015 0.000 0.762 311 E HN 0.225 nan 8.360 nan 0.000 0.460 312 S N -0.150 115.533 115.700 -0.028 0.000 2.423 312 S HA -0.067 4.406 4.470 0.006 0.000 0.231 312 S C 2.025 176.596 174.600 -0.048 0.000 1.014 312 S CA 0.945 59.114 58.200 -0.052 0.000 0.965 312 S CB -0.146 63.000 63.200 -0.090 0.000 0.785 312 S HN 0.179 nan 8.310 nan 0.000 0.495 313 V N 1.759 121.652 119.914 -0.035 0.000 2.649 313 V HA 0.030 4.154 4.120 0.006 0.000 0.248 313 V C 2.450 178.536 176.094 -0.014 0.000 1.054 313 V CA 1.517 63.802 62.300 -0.026 0.000 1.073 313 V CB -0.461 31.344 31.823 -0.031 0.000 0.699 313 V HN 0.486 nan 8.190 nan 0.000 0.463 314 K N 0.088 120.482 120.400 -0.009 0.000 2.211 314 K HA -0.106 4.218 4.320 0.006 0.000 0.203 314 K C 2.000 178.601 176.600 0.001 0.000 1.050 314 K CA 1.009 57.294 56.287 -0.003 0.000 0.945 314 K CB -0.199 32.304 32.500 0.005 0.000 0.732 314 K HN 0.450 nan 8.250 nan 0.000 0.451 315 N N 1.306 120.005 118.700 -0.002 0.000 2.080 315 N HA -0.133 4.610 4.740 0.006 0.000 0.189 315 N C 1.449 176.964 175.510 0.007 0.000 1.036 315 N CA 1.184 54.239 53.050 0.007 0.000 0.846 315 N CB 0.161 38.642 38.487 -0.011 0.000 1.015 315 N HN 0.135 nan 8.380 nan 0.000 0.423 316 K N 0.706 121.088 120.400 -0.030 0.000 2.103 316 K HA -0.073 4.250 4.320 0.006 0.000 0.207 316 K C 2.064 178.693 176.600 0.048 0.000 1.048 316 K CA 1.135 57.406 56.287 -0.028 0.000 0.930 316 K CB -0.089 32.383 32.500 -0.046 0.000 0.716 316 K HN 0.173 nan 8.250 nan 0.000 0.444 317 A N 1.573 124.403 122.820 0.016 0.000 1.933 317 A HA -0.161 4.163 4.320 0.006 0.000 0.218 317 A C 2.046 179.614 177.584 -0.027 0.000 1.175 317 A CA 1.242 53.271 52.037 -0.014 0.000 0.628 317 A CB -0.304 18.674 19.000 -0.037 0.000 0.814 317 A HN 0.201 nan 8.150 nan 0.000 0.444 318 R N -2.289 118.217 120.500 0.009 0.000 2.073 318 R HA -0.092 4.252 4.340 0.006 0.000 0.229 318 R C 2.171 178.502 176.300 0.052 0.000 1.120 318 R CA 1.498 57.605 56.100 0.012 0.000 0.967 318 R CB -0.526 29.796 30.300 0.037 0.000 0.862 318 R HN 0.697 nan 8.270 nan 0.000 0.436 319 Y N 1.843 122.127 120.300 -0.028 0.000 2.097 319 Y HA -0.271 4.283 4.550 0.006 0.000 0.282 319 Y C 2.165 178.060 175.900 -0.009 0.000 1.152 319 Y CA 1.699 59.793 58.100 -0.011 0.000 1.136 319 Y CB -0.383 38.042 38.460 -0.058 0.000 0.975 319 Y HN 0.032 nan 8.280 nan 0.000 0.498 320 L N 0.422 121.731 121.223 0.144 0.000 2.051 320 L HA -0.328 4.016 4.340 0.006 0.000 0.214 320 L C 2.270 179.113 176.870 -0.046 0.000 1.076 320 L CA 2.193 57.064 54.840 0.053 0.000 0.758 320 L CB -0.415 41.680 42.059 0.060 0.000 0.890 320 L HN 0.259 nan 8.230 nan 0.000 0.433 321 K N -0.406 119.945 120.400 -0.082 0.000 2.062 321 K HA -0.097 4.227 4.320 0.006 0.000 0.205 321 K C 1.806 178.401 176.600 -0.008 0.000 1.051 321 K CA 1.420 57.671 56.287 -0.059 0.000 0.941 321 K CB -0.117 32.302 32.500 -0.135 0.000 0.719 321 K HN 0.366 nan 8.250 nan 0.000 0.440 322 N N 0.794 119.451 118.700 -0.071 0.000 2.381 322 N HA -0.099 4.644 4.740 0.006 0.000 0.182 322 N C 1.116 176.556 175.510 -0.118 0.000 1.025 322 N CA 0.945 53.949 53.050 -0.078 0.000 0.888 322 N CB 0.086 38.523 38.487 -0.083 0.000 0.965 322 N HN 0.165 nan 8.380 nan 0.000 0.438 323 R N 0.442 120.826 120.500 -0.193 0.000 2.334 323 R HA 0.185 4.529 4.340 0.006 0.000 0.216 323 R C -0.196 176.069 176.300 -0.059 0.000 0.905 323 R CA -0.014 55.986 56.100 -0.166 0.000 1.064 323 R CB 0.286 30.420 30.300 -0.276 0.000 1.046 323 R HN 0.196 nan 8.270 nan 0.000 0.508 324 Q N 0.824 120.619 119.800 -0.008 0.000 2.470 324 Q HA -0.163 4.181 4.340 0.006 0.000 0.290 324 Q C -0.751 175.296 176.000 0.079 0.000 1.353 324 Q CA 0.392 56.234 55.803 0.065 0.000 0.787 324 Q CB -1.743 27.012 28.738 0.029 0.000 1.158 324 Q HN 0.373 nan 8.270 nan 0.000 0.426 325 L N -1.087 120.199 121.223 0.104 0.000 2.468 325 L HA 0.385 4.729 4.340 0.006 0.000 0.254 325 L C 1.681 178.647 176.870 0.160 0.000 1.171 325 L CA 0.426 55.327 54.840 0.102 0.000 0.809 325 L CB 0.265 42.376 42.059 0.087 0.000 1.155 325 L HN 0.329 nan 8.230 nan 0.000 0.473 326 A N 0.764 123.648 122.820 0.106 0.000 2.015 326 A HA 0.316 4.640 4.320 0.006 0.000 0.219 326 A C 0.924 178.601 177.584 0.155 0.000 1.163 326 A CA 1.399 53.489 52.037 0.087 0.000 0.646 326 A CB -0.365 18.656 19.000 0.036 0.000 0.806 326 A HN 0.970 nan 8.150 nan 0.000 0.448 327 G N -3.241 105.645 108.800 0.144 0.000 2.333 327 G HA2 0.575 4.539 3.960 0.006 0.000 0.288 327 G HA3 0.575 4.539 3.960 0.006 0.000 0.288 327 G C -0.863 174.073 174.900 0.060 0.000 1.286 327 G CA -0.160 45.015 45.100 0.125 0.000 0.865 327 G HN 1.122 nan 8.290 nan 0.000 0.506 328 A N -0.319 122.525 122.820 0.039 0.000 2.311 328 A HA 0.877 5.201 4.320 0.006 0.000 0.334 328 A C -0.120 177.508 177.584 0.073 0.000 1.139 328 A CA -0.521 51.552 52.037 0.060 0.000 0.830 328 A CB 1.708 20.736 19.000 0.048 0.000 1.234 328 A HN 1.425 nan 8.150 nan 0.000 0.483 329 M N 2.513 122.200 119.600 0.145 0.000 2.259 329 M HA 0.522 5.006 4.480 0.006 0.000 0.304 329 M C -2.149 174.331 176.300 0.300 0.000 1.019 329 M CA -0.469 54.962 55.300 0.218 0.000 0.922 329 M CB 1.434 34.214 32.600 0.301 0.000 1.600 329 M HN 0.366 nan 8.290 nan 0.000 0.433 330 V N 5.790 125.877 119.914 0.288 0.000 2.357 330 V HA 0.325 4.448 4.120 0.006 0.000 0.284 330 V C -0.747 175.588 176.094 0.401 0.000 1.018 330 V CA -0.587 61.890 62.300 0.294 0.000 0.841 330 V CB 1.713 33.629 31.823 0.154 0.000 0.991 330 V HN 0.874 nan 8.190 nan 0.000 0.437 331 W N 6.865 128.332 121.300 0.279 0.000 2.387 331 W HA 0.564 5.228 4.660 0.005 0.000 0.310 331 W C 0.223 176.815 176.519 0.122 0.000 1.181 331 W CA 0.071 57.547 57.345 0.218 0.000 1.333 331 W CB 0.809 30.335 29.460 0.111 0.000 1.286 331 W HN 0.923 nan 8.180 nan 0.000 0.455 332 A N 5.567 127.945 122.820 -0.736 0.000 1.953 332 A HA -0.242 4.082 4.320 0.006 0.000 0.445 332 A C 0.101 177.549 177.584 -0.227 0.000 0.794 332 A CA 0.262 51.868 52.037 -0.717 0.000 0.493 332 A CB -1.438 17.096 19.000 -0.777 0.000 2.549 332 A HN 0.840 nan 8.150 nan 0.000 0.365 333 L N 1.108 122.255 121.223 -0.127 0.000 2.217 333 L HA -0.071 4.273 4.340 0.006 0.000 0.211 333 L C 2.078 179.022 176.870 0.123 0.000 1.107 333 L CA 1.836 56.756 54.840 0.133 0.000 0.783 333 L CB -0.283 41.875 42.059 0.165 0.000 0.919 333 L HN 0.983 nan 8.230 nan 0.000 0.442 334 D N -0.903 119.409 120.400 -0.147 0.000 2.349 334 D HA -0.093 4.551 4.640 0.006 0.000 0.224 334 D C 1.761 178.006 176.300 -0.091 0.000 1.029 334 D CA 0.502 54.319 54.000 -0.306 0.000 0.879 334 D CB 0.033 40.539 40.800 -0.490 0.000 0.906 334 D HN 0.291 nan 8.370 nan 0.000 0.528 335 L N -0.611 120.593 121.223 -0.033 0.000 2.638 335 L HA 0.198 4.542 4.340 0.006 0.000 0.232 335 L C 0.911 177.867 176.870 0.142 0.000 1.099 335 L CA -0.233 54.609 54.840 0.004 0.000 0.883 335 L CB 0.117 42.148 42.059 -0.047 0.000 1.136 335 L HN 0.083 nan 8.230 nan 0.000 0.492 336 D N 0.559 121.097 120.400 0.230 0.000 2.377 336 D HA -0.038 4.605 4.640 0.006 0.000 0.245 336 D C -0.333 176.183 176.300 0.359 0.000 1.196 336 D CA -0.084 54.094 54.000 0.295 0.000 0.962 336 D CB 1.182 42.187 40.800 0.341 0.000 1.127 336 D HN -0.145 nan 8.370 nan 0.000 0.471 337 D N 1.040 121.610 120.400 0.283 0.000 2.608 337 D HA -0.011 4.633 4.640 0.006 0.000 0.224 337 D C 1.117 177.283 176.300 -0.224 0.000 1.123 337 D CA -0.334 53.723 54.000 0.095 0.000 1.030 337 D CB -0.970 39.923 40.800 0.155 0.000 1.093 337 D HN 0.308 nan 8.370 nan 0.000 0.497 338 F N 0.798 120.451 119.950 -0.495 0.000 2.269 338 F HA 0.003 4.534 4.527 0.006 0.000 0.301 338 F C 1.711 177.162 175.800 -0.583 0.000 1.082 338 F CA 0.690 58.082 58.000 -1.013 0.000 1.360 338 F CB -0.391 38.161 39.000 -0.747 0.000 1.041 338 F HN 0.066 nan 8.300 nan 0.000 0.512 339 R N 0.425 120.386 120.500 -0.898 0.000 2.140 339 R HA 0.230 4.574 4.340 0.006 0.000 0.213 339 R C 1.667 177.797 176.300 -0.284 0.000 1.059 339 R CA 0.682 56.451 56.100 -0.551 0.000 1.000 339 R CB -0.524 29.420 30.300 -0.594 0.000 0.910 339 R HN 0.520 nan 8.270 nan 0.000 0.455 340 G N 1.248 109.912 108.800 -0.228 0.000 2.160 340 G HA2 -0.259 3.705 3.960 0.006 0.000 0.244 340 G HA3 -0.259 3.705 3.960 0.006 0.000 0.244 340 G C 0.504 175.369 174.900 -0.058 0.000 1.022 340 G CA 0.737 45.786 45.100 -0.085 0.000 0.741 340 G HN 0.458 nan 8.290 nan 0.000 0.508 341 T N -3.771 110.739 114.554 -0.074 0.000 3.252 341 T HA 0.612 4.966 4.350 0.006 0.000 0.286 341 T C 1.045 175.601 174.700 -0.240 0.000 1.013 341 T CA 0.217 62.221 62.100 -0.159 0.000 0.914 341 T CB -0.112 68.596 68.868 -0.266 0.000 1.131 341 T HN 0.177 nan 8.240 nan 0.000 0.529 342 F N 0.639 120.508 119.950 -0.134 0.000 2.778 342 F HA 0.402 4.932 4.527 0.005 0.000 0.314 342 F C 0.744 176.512 175.800 -0.053 0.000 1.073 342 F CA -0.819 57.126 58.000 -0.091 0.000 1.218 342 F CB 0.799 39.737 39.000 -0.103 0.000 1.037 342 F HN 0.257 nan 8.300 nan 0.000 0.594 343 c N 1.407 120.087 118.600 0.133 0.000 2.317 343 c HA 0.674 5.247 4.570 0.006 0.000 0.306 343 c C 1.483 175.612 174.090 0.065 0.000 1.087 343 c CA -0.820 55.549 56.329 0.067 0.000 1.529 343 c CB -0.498 42.047 42.510 0.058 0.000 1.880 343 c HN 0.837 nan 8.230 nan 0.000 0.417 344 G N 3.499 112.335 108.800 0.060 0.000 2.693 344 G HA2 -0.312 3.652 3.960 0.006 0.000 0.354 344 G HA3 -0.312 3.652 3.960 0.006 0.000 0.354 344 G C 0.388 175.311 174.900 0.040 0.000 1.207 344 G CA 0.891 46.022 45.100 0.052 0.000 0.958 344 G HN 1.001 nan 8.290 nan 0.000 0.560 345 Q N 1.137 120.965 119.800 0.047 0.000 2.748 345 Q HA -0.068 4.275 4.340 0.006 0.000 0.385 345 Q C 0.492 176.513 176.000 0.034 0.000 1.156 345 Q CA 1.250 57.078 55.803 0.042 0.000 1.143 345 Q CB -0.099 28.673 28.738 0.057 0.000 1.138 345 Q HN 0.702 nan 8.270 nan 0.000 0.445 346 N N 1.199 119.912 118.700 0.021 0.000 2.515 346 N HA 0.088 4.832 4.740 0.006 0.000 0.191 346 N C 0.042 175.565 175.510 0.021 0.000 1.182 346 N CA -0.169 52.886 53.050 0.009 0.000 0.879 346 N CB 0.140 38.627 38.487 -0.000 0.000 0.984 346 N HN 0.470 nan 8.380 nan 0.000 0.453 347 L N 0.246 121.494 121.223 0.041 0.000 2.483 347 L HA 0.060 4.404 4.340 0.006 0.000 0.275 347 L C 0.397 177.304 176.870 0.062 0.000 1.220 347 L CA 0.463 55.339 54.840 0.061 0.000 0.833 347 L CB 0.790 42.896 42.059 0.079 0.000 1.102 347 L HN -0.006 nan 8.230 nan 0.000 0.490 348 T N 3.150 117.757 114.554 0.088 0.000 2.794 348 T HA 0.393 4.746 4.350 0.006 0.000 0.280 348 T C -0.534 174.298 174.700 0.219 0.000 0.987 348 T CA -0.110 62.033 62.100 0.071 0.000 0.993 348 T CB 0.116 69.031 68.868 0.078 0.000 0.939 348 T HN 0.441 nan 8.240 nan 0.000 0.449 349 F N 3.680 123.697 119.950 0.112 0.000 2.890 349 F HA -0.142 4.389 4.527 0.006 0.000 0.333 349 F C -1.901 173.954 175.800 0.092 0.000 1.012 349 F CA -0.399 57.671 58.000 0.116 0.000 1.090 349 F CB -1.630 37.428 39.000 0.097 0.000 1.281 349 F HN 0.533 nan 8.300 nan 0.000 0.786 350 P HA -0.240 nan 4.420 nan 0.000 0.214 350 P C 1.975 179.333 177.300 0.096 0.000 1.172 350 P CA 1.654 64.853 63.100 0.165 0.000 0.925 350 P CB 0.194 32.026 31.700 0.220 0.000 0.793 351 L N -1.203 120.032 121.223 0.019 0.000 1.976 351 L HA -0.142 4.202 4.340 0.006 0.000 0.209 351 L C 2.442 179.330 176.870 0.030 0.000 1.071 351 L CA 2.214 57.021 54.840 -0.055 0.000 0.746 351 L CB -2.040 39.903 42.059 -0.193 0.000 0.890 351 L HN -0.012 nan 8.230 nan 0.000 0.432 352 T N -1.281 113.328 114.554 0.091 0.000 2.849 352 T HA -0.169 4.185 4.350 0.006 0.000 0.270 352 T C 2.093 176.823 174.700 0.049 0.000 1.066 352 T CA 1.494 63.634 62.100 0.067 0.000 1.130 352 T CB -0.208 68.693 68.868 0.054 0.000 0.864 352 T HN 0.257 nan 8.240 nan 0.000 0.481 353 S N 1.057 116.807 115.700 0.083 0.000 2.371 353 S HA 0.058 4.532 4.470 0.006 0.000 0.224 353 S C 2.621 177.247 174.600 0.043 0.000 1.029 353 S CA 0.787 59.027 58.200 0.068 0.000 0.978 353 S CB -0.514 62.748 63.200 0.103 0.000 0.833 353 S HN 0.601 nan 8.310 nan 0.000 0.466 354 A N 1.338 124.182 122.820 0.041 0.000 1.892 354 A HA -0.109 4.215 4.320 0.006 0.000 0.218 354 A C 2.327 179.917 177.584 0.010 0.000 1.188 354 A CA 1.805 53.856 52.037 0.024 0.000 0.631 354 A CB -1.106 17.904 19.000 0.016 0.000 0.822 354 A HN 0.339 nan 8.150 nan 0.000 0.447 355 V N 0.173 120.092 119.914 0.009 0.000 2.392 355 V HA -0.278 3.846 4.120 0.006 0.000 0.249 355 V C 2.562 178.649 176.094 -0.012 0.000 1.059 355 V CA 2.430 64.729 62.300 -0.002 0.000 1.051 355 V CB -0.618 31.211 31.823 0.010 0.000 0.658 355 V HN 0.676 nan 8.190 nan 0.000 0.455 356 K N -0.350 120.051 120.400 0.002 0.000 2.097 356 K HA -0.198 4.126 4.320 0.006 0.000 0.205 356 K C 1.860 178.461 176.600 0.003 0.000 1.050 356 K CA 1.649 57.938 56.287 0.003 0.000 0.938 356 K CB -0.178 32.330 32.500 0.013 0.000 0.718 356 K HN 0.443 nan 8.250 nan 0.000 0.442 357 D N 0.395 120.800 120.400 0.008 0.000 2.097 357 D HA -0.146 4.498 4.640 0.006 0.000 0.195 357 D C 1.951 178.248 176.300 -0.005 0.000 0.989 357 D CA 1.124 55.129 54.000 0.009 0.000 0.827 357 D CB -0.204 40.605 40.800 0.015 0.000 0.966 357 D HN 0.029 nan 8.370 nan 0.000 0.456 358 V N 0.912 120.814 119.914 -0.020 0.000 2.407 358 V HA -0.203 3.921 4.120 0.006 0.000 0.248 358 V C 2.418 178.460 176.094 -0.086 0.000 1.055 358 V CA 0.968 63.243 62.300 -0.042 0.000 1.049 358 V CB -0.315 31.479 31.823 -0.048 0.000 0.662 358 V HN 0.129 nan 8.190 nan 0.000 0.455 359 L N 0.337 121.495 121.223 -0.109 0.000 2.201 359 L HA 0.063 4.406 4.340 0.006 0.000 0.212 359 L C 2.257 179.109 176.870 -0.030 0.000 1.105 359 L CA 1.868 56.596 54.840 -0.188 0.000 0.775 359 L CB -0.970 41.002 42.059 -0.146 0.000 0.913 359 L HN 0.310 nan 8.230 nan 0.000 0.440 360 A N -1.700 121.129 122.820 0.015 0.000 2.278 360 A HA 0.041 4.365 4.320 0.006 0.000 0.212 360 A C 2.233 179.849 177.584 0.053 0.000 1.213 360 A CA 0.105 52.177 52.037 0.059 0.000 0.840 360 A CB -0.376 18.649 19.000 0.043 0.000 0.866 360 A HN 0.285 nan 8.150 nan 0.000 0.489 361 R N -1.496 119.025 120.500 0.035 0.000 2.057 361 R HA 0.327 4.670 4.340 0.006 0.000 0.224 361 R C 0.404 176.739 176.300 0.058 0.000 1.136 361 R CA 1.400 57.520 56.100 0.035 0.000 0.968 361 R CB 0.108 30.416 30.300 0.015 0.000 0.863 361 R HN 0.439 nan 8.270 nan 0.000 0.433 362 V N 0.000 119.966 119.914 0.087 0.000 2.409 362 V HA 0.000 4.124 4.120 0.006 0.000 0.244 362 V CA 0.000 62.363 62.300 0.105 0.000 1.235 362 V CB 0.000 31.859 31.823 0.061 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556