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 2dpe_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSAIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT TLVKEMKAEF IREAQAGTEQ DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFAGNEDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPVSGP GVPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 1 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 2 K N 2.485 122.954 120.400 0.115 0.000 2.110 2 K HA 0.662 4.987 4.320 0.008 0.000 0.263 2 K C -1.254 175.356 176.600 0.016 0.000 0.975 2 K CA -0.862 55.431 56.287 0.011 0.000 0.895 2 K CB 1.703 34.070 32.500 -0.222 0.000 1.060 2 K HN 0.525 nan 8.250 nan 0.000 0.448 3 L N 5.011 126.250 121.223 0.027 0.000 2.401 3 L HA 0.344 4.689 4.340 0.008 0.000 0.263 3 L C -1.241 175.632 176.870 0.006 0.000 1.004 3 L CA -0.810 54.042 54.840 0.020 0.000 0.881 3 L CB 0.816 42.895 42.059 0.033 0.000 1.219 3 L HN 0.555 nan 8.230 nan 0.000 0.441 4 I N 3.312 123.856 120.570 -0.043 0.000 2.352 4 I HA 0.228 4.403 4.170 0.008 0.000 0.290 4 I C -0.027 176.117 176.117 0.044 0.000 1.036 4 I CA -0.219 61.054 61.300 -0.045 0.000 1.336 4 I CB 0.832 38.759 38.000 -0.121 0.000 1.407 4 I HN 0.508 nan 8.210 nan 0.000 0.497 5 c N 6.904 125.510 118.600 0.011 0.000 2.369 5 c HA 0.500 5.074 4.570 0.008 0.000 0.322 5 c C -0.034 174.054 174.090 -0.004 0.000 1.258 5 c CA -0.902 55.453 56.329 0.043 0.000 1.487 5 c CB 0.539 43.042 42.510 -0.011 0.000 2.165 5 c HN 0.556 nan 8.230 nan 0.000 0.483 6 Y N 1.287 121.597 120.300 0.016 0.000 2.310 6 Y HA 0.459 5.014 4.550 0.008 0.000 0.326 6 Y C -0.018 175.710 175.900 -0.286 0.000 1.151 6 Y CA 0.078 58.111 58.100 -0.111 0.000 1.195 6 Y CB 0.680 39.047 38.460 -0.154 0.000 1.210 6 Y HN 0.714 nan 8.280 nan 0.000 0.483 7 Y N 2.472 122.602 120.300 -0.283 0.000 2.376 7 Y HA 0.483 5.038 4.550 0.008 0.000 0.340 7 Y C -0.535 174.930 175.900 -0.724 0.000 0.965 7 Y CA -1.191 56.634 58.100 -0.459 0.000 1.078 7 Y CB 1.351 39.614 38.460 -0.328 0.000 1.193 7 Y HN 0.635 nan 8.280 nan 0.000 0.452 8 T N 1.338 114.830 114.554 -1.770 0.000 2.824 8 T HA 0.296 4.651 4.350 0.008 0.000 0.280 8 T C 0.950 174.475 174.700 -1.959 0.000 0.995 8 T CA -0.074 60.896 62.100 -1.884 0.000 1.009 8 T CB 1.362 68.834 68.868 -2.326 0.000 0.955 8 T HN 0.776 nan 8.240 nan 0.000 0.452 9 S N 2.090 117.005 115.700 -1.308 0.000 2.382 9 S HA -0.152 4.323 4.470 0.008 0.000 0.228 9 S C 1.659 175.989 174.600 -0.450 0.000 1.027 9 S CA 0.969 58.739 58.200 -0.718 0.000 0.991 9 S CB -1.118 61.953 63.200 -0.216 0.000 0.823 9 S HN 1.018 nan 8.310 nan 0.000 0.469 10 W N 2.997 124.128 121.300 -0.282 0.000 2.825 10 W HA 0.238 4.902 4.660 0.008 0.000 0.243 10 W C 1.871 178.308 176.519 -0.135 0.000 1.293 10 W CA 0.355 57.674 57.345 -0.043 0.000 1.403 10 W CB -0.915 28.604 29.460 0.098 0.000 1.134 10 W HN 0.372 nan 8.180 nan 0.000 0.666 11 S N 1.005 116.314 115.700 -0.652 0.000 2.515 11 S HA -0.251 4.224 4.470 0.008 0.000 0.231 11 S C 1.777 176.142 174.600 -0.393 0.000 0.987 11 S CA 0.989 58.898 58.200 -0.484 0.000 0.936 11 S CB -0.799 61.997 63.200 -0.673 0.000 0.766 11 S HN 0.717 nan 8.310 nan 0.000 0.528 12 Q N -0.146 119.284 119.800 -0.617 0.000 2.291 12 Q HA -0.094 4.250 4.340 0.008 0.000 0.205 12 Q C 1.030 176.783 176.000 -0.413 0.000 0.970 12 Q CA 1.157 56.442 55.803 -0.864 0.000 0.876 12 Q CB -0.786 27.183 28.738 -1.283 0.000 0.935 12 Q HN 0.692 nan 8.270 nan 0.000 0.455 13 Y N 1.096 121.405 120.300 0.015 0.000 2.511 13 Y HA 0.225 4.780 4.550 0.008 0.000 0.279 13 Y C 0.543 176.540 175.900 0.162 0.000 1.157 13 Y CA -0.389 57.794 58.100 0.139 0.000 1.300 13 Y CB 0.073 38.641 38.460 0.179 0.000 1.052 13 Y HN -0.028 nan 8.280 nan 0.000 0.529 14 R N 2.208 122.869 120.500 0.267 0.000 2.643 14 R HA 0.074 4.419 4.340 0.008 0.000 0.270 14 R C 0.425 176.913 176.300 0.312 0.000 1.061 14 R CA -0.192 56.085 56.100 0.294 0.000 1.107 14 R CB 0.314 30.790 30.300 0.294 0.000 0.999 14 R HN 0.382 nan 8.270 nan 0.000 0.460 15 E N 1.186 121.586 120.200 0.334 0.000 2.373 15 E HA 0.343 4.698 4.350 0.008 0.000 0.263 15 E C 0.642 177.488 176.600 0.410 0.000 1.073 15 E CA -0.378 56.211 56.400 0.314 0.000 0.894 15 E CB 0.720 30.551 29.700 0.219 0.000 1.008 15 E HN 0.689 nan 8.360 nan 0.000 0.420 16 G N 3.053 112.039 108.800 0.311 0.000 2.611 16 G HA2 -0.401 3.564 3.960 0.008 0.000 0.301 16 G HA3 -0.401 3.564 3.960 0.008 0.000 0.301 16 G C 0.462 175.508 174.900 0.243 0.000 1.233 16 G CA 0.429 45.707 45.100 0.296 0.000 0.993 16 G HN 0.756 nan 8.290 nan 0.000 0.553 17 D N 1.321 121.828 120.400 0.178 0.000 2.263 17 D HA -0.035 4.610 4.640 0.008 0.000 0.208 17 D C 2.434 178.622 176.300 -0.186 0.000 0.971 17 D CA 1.618 55.594 54.000 -0.040 0.000 0.867 17 D CB -0.775 39.953 40.800 -0.119 0.000 0.929 17 D HN 0.632 nan 8.370 nan 0.000 0.492 18 G N 0.239 108.926 108.800 -0.188 0.000 2.534 18 G HA2 -0.141 3.824 3.960 0.008 0.000 0.217 18 G HA3 -0.141 3.824 3.960 0.008 0.000 0.217 18 G C 0.841 175.889 174.900 0.247 0.000 1.128 18 G CA 0.044 45.095 45.100 -0.083 0.000 0.784 18 G HN 0.194 nan 8.290 nan 0.000 0.542 19 S N -0.387 115.464 115.700 0.251 0.000 2.515 19 S HA 0.262 4.737 4.470 0.008 0.000 0.285 19 S C -0.228 174.479 174.600 0.180 0.000 1.265 19 S CA -0.457 57.865 58.200 0.204 0.000 1.079 19 S CB 0.014 63.384 63.200 0.283 0.000 0.877 19 S HN 0.297 nan 8.310 nan 0.000 0.493 20 C N 7.264 126.483 119.300 -0.134 0.000 2.396 20 C HA 0.778 5.243 4.460 0.008 0.000 0.321 20 C C -1.054 173.764 174.990 -0.287 0.000 1.233 20 C CA -0.831 57.968 59.018 -0.366 0.000 1.440 20 C CB -0.627 26.579 27.740 -0.891 0.000 2.110 20 C HN 0.859 nan 8.230 nan 0.000 0.473 21 F N 5.121 124.985 119.950 -0.143 0.000 2.575 21 F HA 0.499 5.031 4.527 0.008 0.000 0.330 21 F C -1.417 174.173 175.800 -0.350 0.000 1.056 21 F CA -1.976 55.937 58.000 -0.145 0.000 0.964 21 F CB 1.127 40.072 39.000 -0.093 0.000 1.258 21 F HN 0.359 nan 8.300 nan 0.000 0.484 22 P HA -0.183 nan 4.420 nan 0.000 0.218 22 P C 0.665 177.842 177.300 -0.206 0.000 1.146 22 P CA 1.534 64.344 63.100 -0.482 0.000 0.813 22 P CB -0.003 31.498 31.700 -0.331 0.000 0.778 23 D N -0.937 119.420 120.400 -0.072 0.000 2.378 23 D HA -0.028 4.617 4.640 0.008 0.000 0.227 23 D C 1.456 177.765 176.300 0.016 0.000 1.012 23 D CA 0.606 54.586 54.000 -0.033 0.000 0.905 23 D CB -0.930 39.857 40.800 -0.023 0.000 0.895 23 D HN 0.128 nan 8.370 nan 0.000 0.532 24 A N 0.324 123.162 122.820 0.030 0.000 2.169 24 A HA 0.183 4.508 4.320 0.008 0.000 0.212 24 A C 1.174 178.899 177.584 0.234 0.000 1.153 24 A CA -0.230 51.883 52.037 0.127 0.000 0.756 24 A CB -0.377 18.687 19.000 0.107 0.000 0.813 24 A HN 0.251 nan 8.150 nan 0.000 0.471 25 I N 1.347 121.981 120.570 0.107 0.000 2.416 25 I HA 0.053 4.228 4.170 0.008 0.000 0.288 25 I C -0.190 175.941 176.117 0.024 0.000 1.051 25 I CA -0.513 60.831 61.300 0.072 0.000 1.375 25 I CB 0.738 38.672 38.000 -0.109 0.000 1.407 25 I HN 0.088 nan 8.210 nan 0.000 0.516 26 D N 9.630 130.039 120.400 0.015 0.000 2.358 26 D HA 0.081 4.726 4.640 0.008 0.000 0.258 26 D C -1.614 174.637 176.300 -0.082 0.000 1.223 26 D CA -1.994 52.027 54.000 0.034 0.000 0.886 26 D CB 1.376 42.219 40.800 0.072 0.000 1.120 26 D HN 0.214 nan 8.370 nan 0.000 0.482 27 P HA -0.082 nan 4.420 nan 0.000 0.219 27 P C 0.544 177.537 177.300 -0.512 0.000 1.146 27 P CA 1.004 63.879 63.100 -0.374 0.000 0.808 27 P CB 0.005 31.374 31.700 -0.552 0.000 0.779 28 F N -2.576 117.339 119.950 -0.058 0.000 2.695 28 F HA 0.181 4.712 4.527 0.008 0.000 0.303 28 F C 1.842 177.606 175.800 -0.061 0.000 1.091 28 F CA -0.261 57.708 58.000 -0.051 0.000 1.300 28 F CB -0.576 38.407 39.000 -0.029 0.000 1.071 28 F HN -0.174 nan 8.300 nan 0.000 0.578 29 L N -0.183 121.049 121.223 0.015 0.000 1.988 29 L HA -0.004 4.340 4.340 0.008 0.000 0.207 29 L C 0.902 177.739 176.870 -0.056 0.000 1.071 29 L CA 1.385 56.194 54.840 -0.052 0.000 0.744 29 L CB -0.265 41.654 42.059 -0.232 0.000 0.893 29 L HN 0.064 nan 8.230 nan 0.000 0.433 30 c N -1.230 117.314 118.600 -0.094 0.000 2.349 30 c HA 0.477 5.052 4.570 0.008 0.000 0.361 30 c C 2.011 176.074 174.090 -0.045 0.000 1.189 30 c CA 0.040 56.335 56.329 -0.057 0.000 2.155 30 c CB 1.225 43.692 42.510 -0.072 0.000 2.336 30 c HN 0.629 nan 8.230 nan 0.000 0.540 31 T N -2.041 112.519 114.554 0.009 0.000 3.031 31 T HA 0.080 4.435 4.350 0.008 0.000 0.254 31 T C 0.135 174.726 174.700 -0.183 0.000 1.060 31 T CA 0.966 63.048 62.100 -0.030 0.000 1.135 31 T CB -0.203 68.729 68.868 0.106 0.000 0.896 31 T HN 0.787 nan 8.240 nan 0.000 0.472 32 H N -0.285 118.737 119.070 -0.079 0.000 2.759 32 H HA 0.719 5.280 4.556 0.008 0.000 0.354 32 H C -1.384 173.909 175.328 -0.059 0.000 1.074 32 H CA -0.773 55.242 56.048 -0.055 0.000 1.226 32 H CB 2.122 31.850 29.762 -0.057 0.000 1.648 32 H HN 0.032 nan 8.280 nan 0.000 0.529 33 V N 4.677 124.627 119.914 0.060 0.000 2.448 33 V HA 0.374 4.499 4.120 0.008 0.000 0.295 33 V C -0.121 176.007 176.094 0.056 0.000 1.025 33 V CA -0.604 61.708 62.300 0.020 0.000 0.859 33 V CB 1.547 33.363 31.823 -0.012 0.000 0.988 33 V HN 0.641 nan 8.190 nan 0.000 0.431 34 I N 4.569 125.111 120.570 -0.047 0.000 2.378 34 I HA 0.376 4.551 4.170 0.008 0.000 0.291 34 I C -0.942 175.208 176.117 0.055 0.000 0.992 34 I CA -0.713 60.546 61.300 -0.069 0.000 1.154 34 I CB 1.480 39.195 38.000 -0.474 0.000 1.315 34 I HN 0.596 nan 8.210 nan 0.000 0.448 35 Y N 5.537 125.864 120.300 0.045 0.000 2.336 35 Y HA 0.325 4.880 4.550 0.008 0.000 0.335 35 Y C -0.061 175.817 175.900 -0.036 0.000 1.046 35 Y CA 0.123 58.280 58.100 0.095 0.000 1.198 35 Y CB 1.049 39.654 38.460 0.242 0.000 1.182 35 Y HN 0.513 nan 8.280 nan 0.000 0.502 36 S N 6.427 121.885 115.700 -0.404 0.000 2.502 36 S HA 0.634 5.109 4.470 0.008 0.000 0.304 36 S C -1.440 172.886 174.600 -0.457 0.000 1.097 36 S CA -0.525 57.264 58.200 -0.685 0.000 1.045 36 S CB 0.792 63.139 63.200 -1.421 0.000 1.019 36 S HN 0.522 nan 8.310 nan 0.000 0.481 37 F N 0.899 120.894 119.950 0.076 0.000 2.613 37 F HA 0.743 5.274 4.527 0.008 0.000 0.314 37 F C 0.331 176.311 175.800 0.301 0.000 1.075 37 F CA -0.906 57.176 58.000 0.135 0.000 0.945 37 F CB 1.442 40.412 39.000 -0.051 0.000 1.310 37 F HN 0.643 nan 8.300 nan 0.000 0.467 38 A N 1.515 124.673 122.820 0.562 0.000 2.279 38 A HA 0.633 4.958 4.320 0.008 0.000 0.303 38 A C -0.602 177.349 177.584 0.612 0.000 1.108 38 A CA -0.398 51.967 52.037 0.546 0.000 0.830 38 A CB 0.790 19.991 19.000 0.334 0.000 1.106 38 A HN 0.730 nan 8.150 nan 0.000 0.493 39 N N -0.763 118.259 118.700 0.537 0.000 2.563 39 N HA 0.664 5.409 4.740 0.008 0.000 0.288 39 N C -1.193 174.405 175.510 0.147 0.000 1.246 39 N CA -0.531 52.755 53.050 0.394 0.000 0.946 39 N CB 0.867 39.403 38.487 0.082 0.000 1.213 39 N HN 0.489 nan 8.380 nan 0.000 0.578 40 I N 0.516 121.158 120.570 0.120 0.000 2.478 40 I HA 0.303 4.478 4.170 0.008 0.000 0.287 40 I C -0.844 175.229 176.117 -0.072 0.000 1.042 40 I CA -0.458 60.819 61.300 -0.040 0.000 1.067 40 I CB 1.834 39.696 38.000 -0.231 0.000 1.233 40 I HN 0.282 nan 8.210 nan 0.000 0.431 41 S N 4.133 119.794 115.700 -0.064 0.000 2.557 41 S HA 0.372 4.847 4.470 0.008 0.000 0.291 41 S C -0.045 174.526 174.600 -0.048 0.000 1.116 41 S CA -0.713 57.443 58.200 -0.075 0.000 0.992 41 S CB 1.478 64.643 63.200 -0.059 0.000 1.028 41 S HN 0.817 nan 8.310 nan 0.000 0.484 42 N N 2.789 121.454 118.700 -0.059 0.000 2.721 42 N HA -0.189 4.556 4.740 0.008 0.000 0.249 42 N C -0.493 175.006 175.510 -0.018 0.000 1.072 42 N CA 0.311 53.339 53.050 -0.036 0.000 0.710 42 N CB -1.053 37.424 38.487 -0.016 0.000 0.993 42 N HN 0.699 nan 8.380 nan 0.000 0.547 43 N N -1.351 117.325 118.700 -0.040 0.000 2.708 43 N HA -0.186 4.559 4.740 0.008 0.000 0.251 43 N C -0.866 174.710 175.510 0.110 0.000 1.123 43 N CA 1.621 54.666 53.050 -0.009 0.000 0.739 43 N CB -0.770 37.719 38.487 0.004 0.000 1.113 43 N HN 0.717 nan 8.380 nan 0.000 0.561 44 E N -0.132 120.123 120.200 0.093 0.000 2.288 44 E HA 0.459 4.814 4.350 0.008 0.000 0.268 44 E C 0.078 176.743 176.600 0.109 0.000 0.885 44 E CA -0.902 55.584 56.400 0.143 0.000 0.767 44 E CB 2.313 32.047 29.700 0.057 0.000 1.220 44 E HN 0.175 nan 8.360 nan 0.000 0.427 45 I N 1.626 122.256 120.570 0.100 0.000 2.754 45 I HA 0.023 4.198 4.170 0.008 0.000 0.285 45 I C -0.480 175.386 176.117 -0.419 0.000 1.166 45 I CA 0.883 62.135 61.300 -0.080 0.000 1.417 45 I CB 0.400 38.295 38.000 -0.175 0.000 1.382 45 I HN 0.518 nan 8.210 nan 0.000 0.588 46 D N 3.389 123.602 120.400 -0.312 0.000 2.615 46 D HA 0.311 4.956 4.640 0.008 0.000 0.267 46 D C -0.946 175.425 176.300 0.118 0.000 1.236 46 D CA -0.167 53.733 54.000 -0.166 0.000 0.839 46 D CB 1.742 42.533 40.800 -0.015 0.000 1.380 46 D HN 0.619 nan 8.370 nan 0.000 0.433 47 T N -1.581 113.159 114.554 0.310 0.000 2.766 47 T HA 0.128 4.483 4.350 0.008 0.000 0.295 47 T C 0.458 175.383 174.700 0.375 0.000 1.024 47 T CA -0.318 62.021 62.100 0.400 0.000 1.018 47 T CB 1.085 70.108 68.868 0.258 0.000 1.002 47 T HN 0.518 nan 8.240 nan 0.000 0.532 48 W N 0.164 121.612 121.300 0.247 0.000 3.614 48 W HA 0.254 4.919 4.660 0.008 0.000 0.229 48 W C 0.157 176.823 176.519 0.245 0.000 0.916 48 W CA 0.125 57.623 57.345 0.254 0.000 2.162 48 W CB 0.083 29.742 29.460 0.332 0.000 1.061 48 W HN 0.590 nan 8.180 nan 0.000 0.704 49 E N 1.680 122.255 120.200 0.626 0.000 2.349 49 E HA -0.010 4.345 4.350 0.008 0.000 0.262 49 E C 1.424 178.199 176.600 0.292 0.000 1.088 49 E CA -0.071 56.622 56.400 0.488 0.000 0.899 49 E CB 0.102 30.027 29.700 0.376 0.000 1.044 49 E HN 0.317 nan 8.360 nan 0.000 0.420 50 W N 3.390 124.835 121.300 0.240 0.000 2.342 50 W HA -0.160 4.505 4.660 0.008 0.000 0.297 50 W C 0.613 177.205 176.519 0.123 0.000 1.213 50 W CA 1.227 58.669 57.345 0.162 0.000 1.251 50 W CB -0.663 28.892 29.460 0.159 0.000 1.136 50 W HN 0.387 nan 8.180 nan 0.000 0.526 51 N N 0.632 118.788 118.700 -0.906 0.000 2.273 51 N HA -0.049 4.696 4.740 0.008 0.000 0.231 51 N C 0.534 175.760 175.510 -0.474 0.000 1.134 51 N CA 0.216 52.743 53.050 -0.871 0.000 0.856 51 N CB -0.706 36.877 38.487 -1.507 0.000 1.068 51 N HN -0.105 nan 8.380 nan 0.000 0.510 52 D N 0.905 121.090 120.400 -0.358 0.000 2.116 52 D HA -0.117 4.528 4.640 0.008 0.000 0.193 52 D C 1.786 177.518 176.300 -0.947 0.000 0.998 52 D CA 0.888 54.568 54.000 -0.533 0.000 0.836 52 D CB 0.012 40.525 40.800 -0.479 0.000 0.951 52 D HN 0.076 nan 8.370 nan 0.000 0.449 53 V N 0.678 120.165 119.914 -0.711 0.000 2.380 53 V HA -0.263 3.862 4.120 0.008 0.000 0.251 53 V C 2.436 178.349 176.094 -0.303 0.000 1.063 53 V CA 1.984 63.956 62.300 -0.546 0.000 1.055 53 V CB -0.574 31.124 31.823 -0.208 0.000 0.657 53 V HN 0.257 nan 8.190 nan 0.000 0.455 54 T N -0.153 114.246 114.554 -0.258 0.000 2.812 54 T HA 0.004 4.358 4.350 0.008 0.000 0.264 54 T C 1.800 176.427 174.700 -0.121 0.000 1.042 54 T CA 1.129 63.136 62.100 -0.155 0.000 1.140 54 T CB -0.138 68.638 68.868 -0.152 0.000 0.870 54 T HN 0.309 nan 8.240 nan 0.000 0.445 55 L N -0.221 120.916 121.223 -0.144 0.000 2.156 55 L HA -0.038 4.307 4.340 0.008 0.000 0.208 55 L C 2.428 179.300 176.870 0.003 0.000 1.095 55 L CA 1.083 55.923 54.840 -0.000 0.000 0.770 55 L CB -0.633 41.523 42.059 0.161 0.000 0.914 55 L HN 0.252 nan 8.230 nan 0.000 0.439 56 Y N 0.538 120.684 120.300 -0.256 0.000 2.128 56 Y HA -0.304 4.251 4.550 0.008 0.000 0.284 56 Y C 2.498 178.222 175.900 -0.294 0.000 1.154 56 Y CA 1.352 59.245 58.100 -0.346 0.000 1.149 56 Y CB -0.943 37.316 38.460 -0.335 0.000 0.976 56 Y HN 0.288 nan 8.280 nan 0.000 0.505 57 D N -0.848 119.536 120.400 -0.026 0.000 2.117 57 D HA -0.139 4.506 4.640 0.008 0.000 0.197 57 D C 1.948 178.197 176.300 -0.085 0.000 0.987 57 D CA 1.975 55.933 54.000 -0.070 0.000 0.829 57 D CB -0.046 40.726 40.800 -0.047 0.000 0.961 57 D HN 0.237 nan 8.370 nan 0.000 0.460 58 T N 0.307 114.823 114.554 -0.062 0.000 2.708 58 T HA -0.157 4.198 4.350 0.008 0.000 0.266 58 T C 1.843 176.491 174.700 -0.087 0.000 1.037 58 T CA 1.175 63.238 62.100 -0.062 0.000 1.146 58 T CB -0.458 68.392 68.868 -0.030 0.000 0.865 58 T HN 0.129 nan 8.240 nan 0.000 0.435 59 L N 1.737 122.909 121.223 -0.085 0.000 1.994 59 L HA -0.058 4.287 4.340 0.008 0.000 0.208 59 L C 1.780 178.560 176.870 -0.150 0.000 1.071 59 L CA 1.881 56.658 54.840 -0.105 0.000 0.745 59 L CB -0.829 41.221 42.059 -0.015 0.000 0.892 59 L HN 0.218 nan 8.230 nan 0.000 0.431 60 N N -1.476 117.100 118.700 -0.207 0.000 2.520 60 N HA -0.136 4.609 4.740 0.008 0.000 0.185 60 N C 1.308 176.712 175.510 -0.177 0.000 1.068 60 N CA 1.047 53.951 53.050 -0.243 0.000 0.911 60 N CB -0.116 38.155 38.487 -0.359 0.000 0.961 60 N HN 0.625 nan 8.380 nan 0.000 0.446 61 T N -1.532 112.937 114.554 -0.141 0.000 3.085 61 T HA 0.080 4.435 4.350 0.008 0.000 0.263 61 T C 1.604 176.233 174.700 -0.119 0.000 1.127 61 T CA 0.261 62.292 62.100 -0.115 0.000 1.103 61 T CB -0.214 68.601 68.868 -0.090 0.000 0.921 61 T HN 0.144 nan 8.240 nan 0.000 0.510 62 L N -0.006 121.134 121.223 -0.138 0.000 2.275 62 L HA 0.053 4.398 4.340 0.008 0.000 0.215 62 L C 2.654 179.410 176.870 -0.191 0.000 1.119 62 L CA 1.102 55.847 54.840 -0.159 0.000 0.790 62 L CB -0.414 41.541 42.059 -0.173 0.000 0.919 62 L HN 0.245 nan 8.230 nan 0.000 0.443 63 K N -0.108 120.189 120.400 -0.172 0.000 2.442 63 K HA -0.063 4.262 4.320 0.008 0.000 0.198 63 K C 1.493 178.011 176.600 -0.136 0.000 1.042 63 K CA 0.502 56.688 56.287 -0.168 0.000 0.958 63 K CB -0.032 32.377 32.500 -0.152 0.000 0.766 63 K HN 0.291 nan 8.250 nan 0.000 0.474 64 N N 0.433 119.064 118.700 -0.115 0.000 2.463 64 N HA -0.029 4.716 4.740 0.008 0.000 0.181 64 N C 1.178 176.649 175.510 -0.065 0.000 1.078 64 N CA 0.657 53.660 53.050 -0.079 0.000 0.902 64 N CB 0.282 38.730 38.487 -0.064 0.000 0.970 64 N HN 0.213 nan 8.380 nan 0.000 0.451 65 R N -0.105 120.334 120.500 -0.102 0.000 2.146 65 R HA 0.124 4.469 4.340 0.008 0.000 0.206 65 R C 0.054 176.269 176.300 -0.142 0.000 1.049 65 R CA 0.226 56.286 56.100 -0.068 0.000 1.029 65 R CB 0.100 30.358 30.300 -0.069 0.000 0.949 65 R HN 0.015 nan 8.270 nan 0.000 0.471 66 N N 1.141 119.629 118.700 -0.355 0.000 2.623 66 N HA 0.187 4.931 4.740 0.008 0.000 0.256 66 N C -2.388 172.991 175.510 -0.218 0.000 1.045 66 N CA -2.277 50.521 53.050 -0.420 0.000 0.863 66 N CB 1.731 39.681 38.487 -0.894 0.000 1.182 66 N HN -0.224 nan 8.380 nan 0.000 0.523 67 P HA -0.019 nan 4.420 nan 0.000 0.230 67 P C 0.727 177.972 177.300 -0.091 0.000 1.158 67 P CA 0.843 63.892 63.100 -0.086 0.000 0.769 67 P CB 0.421 32.094 31.700 -0.045 0.000 0.807 68 K N -1.025 119.320 120.400 -0.093 0.000 2.361 68 K HA 0.110 4.435 4.320 0.008 0.000 0.196 68 K C 0.911 177.418 176.600 -0.155 0.000 1.039 68 K CA -0.081 56.149 56.287 -0.094 0.000 1.001 68 K CB -0.267 32.201 32.500 -0.054 0.000 0.795 68 K HN 0.277 nan 8.250 nan 0.000 0.495 69 L N 2.691 123.801 121.223 -0.188 0.000 2.499 69 L HA -0.034 4.311 4.340 0.008 0.000 0.273 69 L C -0.027 176.716 176.870 -0.211 0.000 1.195 69 L CA 0.662 55.369 54.840 -0.222 0.000 0.882 69 L CB 0.397 42.315 42.059 -0.236 0.000 1.133 69 L HN -0.081 nan 8.230 nan 0.000 0.483 70 K N 2.834 123.072 120.400 -0.270 0.000 2.207 70 K HA 0.494 4.819 4.320 0.008 0.000 0.255 70 K C -0.331 176.236 176.600 -0.054 0.000 0.941 70 K CA -0.506 55.670 56.287 -0.185 0.000 0.825 70 K CB 2.104 34.436 32.500 -0.280 0.000 1.119 70 K HN 0.650 nan 8.250 nan 0.000 0.430 71 T N -0.438 114.140 114.554 0.040 0.000 2.887 71 T HA 0.768 5.123 4.350 0.008 0.000 0.288 71 T C -0.353 174.533 174.700 0.309 0.000 1.021 71 T CA -0.855 61.342 62.100 0.161 0.000 1.000 71 T CB 1.128 70.062 68.868 0.110 0.000 1.034 71 T HN 0.215 nan 8.240 nan 0.000 0.467 72 L N 1.544 122.949 121.223 0.304 0.000 2.350 72 L HA 0.723 5.067 4.340 0.008 0.000 0.260 72 L C -1.156 175.662 176.870 -0.086 0.000 1.015 72 L CA -1.004 53.932 54.840 0.160 0.000 0.821 72 L CB 2.147 44.288 42.059 0.138 0.000 1.370 72 L HN 0.696 nan 8.230 nan 0.000 0.416 73 L N 0.827 121.804 121.223 -0.411 0.000 2.313 73 L HA 0.666 5.011 4.340 0.008 0.000 0.283 73 L C -0.208 176.618 176.870 -0.073 0.000 1.013 73 L CA 0.168 54.681 54.840 -0.545 0.000 0.816 73 L CB 1.665 43.080 42.059 -1.072 0.000 1.236 73 L HN 0.567 nan 8.230 nan 0.000 0.419 74 S N 3.837 119.605 115.700 0.113 0.000 2.499 74 S HA 0.605 5.079 4.470 0.008 0.000 0.279 74 S C -0.781 174.060 174.600 0.403 0.000 1.219 74 S CA -0.478 57.904 58.200 0.303 0.000 1.062 74 S CB 1.027 64.509 63.200 0.470 0.000 0.978 74 S HN 0.604 nan 8.310 nan 0.000 0.489 75 V N 6.014 126.122 119.914 0.323 0.000 2.435 75 V HA 0.812 4.937 4.120 0.008 0.000 0.290 75 V C 0.848 176.971 176.094 0.049 0.000 1.030 75 V CA 1.236 63.662 62.300 0.209 0.000 0.881 75 V CB 0.601 32.549 31.823 0.209 0.000 0.983 75 V HN 1.331 nan 8.190 nan 0.000 0.445 76 G N 4.340 112.944 108.800 -0.326 0.000 2.659 76 G HA2 0.459 4.424 3.960 0.008 0.000 0.214 76 G HA3 0.459 4.424 3.960 0.008 0.000 0.214 76 G C 0.695 175.114 174.900 -0.802 0.000 1.191 76 G CA 0.108 44.827 45.100 -0.635 0.000 1.141 76 G HN 2.579 nan 8.290 nan 0.000 0.581 77 G N -2.508 105.621 108.800 -1.119 0.000 2.655 77 G HA2 0.051 4.016 3.960 0.008 0.000 0.680 77 G HA3 0.051 4.016 3.960 0.008 0.000 0.680 77 G C 0.666 175.050 174.900 -0.860 0.000 1.302 77 G CA 0.545 44.536 45.100 -1.848 0.000 0.872 77 G HN 1.352 nan 8.290 nan 0.000 0.540 78 W N -0.094 120.968 121.300 -0.396 0.000 2.467 78 W HA -0.020 4.646 4.660 0.009 0.000 0.275 78 W C 2.077 178.550 176.519 -0.078 0.000 1.239 78 W CA 1.230 58.468 57.345 -0.178 0.000 1.266 78 W CB -0.271 29.101 29.460 -0.146 0.000 1.112 78 W HN 0.554 nan 8.180 nan 0.000 0.576 79 N N -0.592 118.191 118.700 0.137 0.000 2.370 79 N HA -0.009 4.735 4.740 0.008 0.000 0.198 79 N C -0.565 175.139 175.510 0.324 0.000 1.156 79 N CA 0.024 53.198 53.050 0.206 0.000 0.839 79 N CB -0.232 38.386 38.487 0.218 0.000 0.989 79 N HN -0.176 nan 8.380 nan 0.000 0.468 80 F N 0.902 120.907 119.950 0.092 0.000 2.388 80 F HA 0.476 5.008 4.527 0.008 0.000 0.358 80 F C 0.841 176.627 175.800 -0.023 0.000 1.122 80 F CA -1.187 56.848 58.000 0.058 0.000 1.056 80 F CB 0.654 39.653 39.000 -0.002 0.000 1.155 80 F HN -0.121 nan 8.300 nan 0.000 0.461 81 G N 7.153 115.814 108.800 -0.232 0.000 2.305 81 G HA2 0.168 4.132 3.960 0.008 0.000 0.243 81 G HA3 0.168 4.132 3.960 0.008 0.000 0.243 81 G C -1.908 173.008 174.900 0.025 0.000 1.288 81 G CA -0.957 44.080 45.100 -0.105 0.000 0.901 81 G HN 0.555 nan 8.290 nan 0.000 0.516 82 P HA -0.077 nan 4.420 nan 0.000 0.220 82 P C 1.154 178.558 177.300 0.173 0.000 1.148 82 P CA 0.981 64.237 63.100 0.260 0.000 0.803 82 P CB 0.377 32.280 31.700 0.338 0.000 0.782 83 E N 0.214 120.460 120.200 0.076 0.000 2.153 83 E HA -0.133 4.221 4.350 0.008 0.000 0.194 83 E C 2.106 178.662 176.600 -0.074 0.000 0.988 83 E CA 0.953 57.368 56.400 0.025 0.000 0.811 83 E CB -0.828 28.865 29.700 -0.011 0.000 0.746 83 E HN 0.275 nan 8.360 nan 0.000 0.466 84 R N -0.443 119.955 120.500 -0.171 0.000 2.096 84 R HA -0.057 4.288 4.340 0.008 0.000 0.235 84 R C 1.928 178.068 176.300 -0.266 0.000 1.127 84 R CA 1.133 57.053 56.100 -0.299 0.000 0.968 84 R CB -0.362 29.550 30.300 -0.646 0.000 0.861 84 R HN 0.159 nan 8.270 nan 0.000 0.440 85 F N 0.789 120.546 119.950 -0.322 0.000 2.146 85 F HA -0.154 4.377 4.527 0.008 0.000 0.298 85 F C 2.704 178.020 175.800 -0.807 0.000 1.096 85 F CA 1.218 58.744 58.000 -0.790 0.000 1.275 85 F CB -0.544 37.398 39.000 -1.763 0.000 1.008 85 F HN -0.081 nan 8.300 nan 0.000 0.480 86 S N -0.324 115.223 115.700 -0.255 0.000 2.368 86 S HA -0.288 4.187 4.470 0.008 0.000 0.226 86 S C 2.336 176.908 174.600 -0.045 0.000 1.044 86 S CA 1.508 59.735 58.200 0.045 0.000 1.062 86 S CB -0.714 62.583 63.200 0.162 0.000 0.931 86 S HN 0.385 nan 8.310 nan 0.000 0.440 87 A N 0.550 123.312 122.820 -0.096 0.000 1.933 87 A HA -0.018 4.306 4.320 0.008 0.000 0.218 87 A C 2.069 179.573 177.584 -0.133 0.000 1.175 87 A CA 1.387 53.358 52.037 -0.110 0.000 0.628 87 A CB -0.619 18.311 19.000 -0.117 0.000 0.814 87 A HN 0.591 nan 8.150 nan 0.000 0.444 88 I N -0.524 119.941 120.570 -0.176 0.000 2.286 88 I HA -0.199 3.976 4.170 0.008 0.000 0.245 88 I C 2.863 178.925 176.117 -0.091 0.000 1.104 88 I CA 1.045 62.246 61.300 -0.164 0.000 1.397 88 I CB -0.187 37.640 38.000 -0.288 0.000 1.072 88 I HN 0.323 nan 8.210 nan 0.000 0.417 89 A N -0.209 122.566 122.820 -0.074 0.000 2.014 89 A HA -0.115 4.209 4.320 0.008 0.000 0.218 89 A C 2.413 179.952 177.584 -0.074 0.000 1.163 89 A CA 1.553 53.611 52.037 0.034 0.000 0.652 89 A CB -0.532 18.590 19.000 0.202 0.000 0.808 89 A HN 0.362 nan 8.150 nan 0.000 0.449 90 S N 0.037 115.586 115.700 -0.252 0.000 2.399 90 S HA -0.054 4.421 4.470 0.008 0.000 0.231 90 S C 0.698 175.100 174.600 -0.331 0.000 1.022 90 S CA 1.017 58.849 58.200 -0.613 0.000 0.983 90 S CB -0.092 62.870 63.200 -0.396 0.000 0.803 90 S HN 0.611 nan 8.310 nan 0.000 0.480 91 K N 1.481 121.789 120.400 -0.153 0.000 2.274 91 K HA 0.273 4.598 4.320 0.008 0.000 0.262 91 K C 1.187 177.770 176.600 -0.028 0.000 0.961 91 K CA -0.058 56.184 56.287 -0.075 0.000 0.833 91 K CB 1.435 33.899 32.500 -0.060 0.000 1.102 91 K HN 0.154 nan 8.250 nan 0.000 0.436 92 T N -0.491 114.059 114.554 -0.006 0.000 2.653 92 T HA -0.299 4.056 4.350 0.008 0.000 0.268 92 T C 1.802 176.511 174.700 0.015 0.000 1.035 92 T CA 1.418 63.527 62.100 0.015 0.000 1.154 92 T CB -0.112 68.766 68.868 0.017 0.000 0.862 92 T HN 0.465 nan 8.240 nan 0.000 0.441 93 Q N 1.498 121.302 119.800 0.006 0.000 2.084 93 Q HA -0.038 4.307 4.340 0.008 0.000 0.202 93 Q C 2.694 178.703 176.000 0.016 0.000 0.978 93 Q CA 2.072 57.880 55.803 0.009 0.000 0.844 93 Q CB -0.454 28.285 28.738 0.002 0.000 0.898 93 Q HN 0.856 nan 8.270 nan 0.000 0.426 94 S N -0.638 115.066 115.700 0.006 0.000 2.406 94 S HA -0.098 4.377 4.470 0.008 0.000 0.228 94 S C 1.878 176.512 174.600 0.057 0.000 1.020 94 S CA 0.808 59.015 58.200 0.012 0.000 0.965 94 S CB -0.222 62.962 63.200 -0.027 0.000 0.798 94 S HN 0.290 nan 8.310 nan 0.000 0.488 95 R N 1.525 122.059 120.500 0.058 0.000 2.075 95 R HA 0.059 4.404 4.340 0.008 0.000 0.232 95 R C 2.736 179.107 176.300 0.119 0.000 1.126 95 R CA 1.065 57.233 56.100 0.115 0.000 0.963 95 R CB -0.230 30.121 30.300 0.086 0.000 0.858 95 R HN 0.397 nan 8.270 nan 0.000 0.435 96 R N -0.244 120.295 120.500 0.065 0.000 2.096 96 R HA -0.101 4.244 4.340 0.008 0.000 0.235 96 R C 1.615 177.940 176.300 0.042 0.000 1.127 96 R CA 1.993 58.117 56.100 0.040 0.000 0.968 96 R CB -0.302 30.013 30.300 0.025 0.000 0.861 96 R HN 0.238 nan 8.270 nan 0.000 0.440 97 T N 0.979 115.570 114.554 0.062 0.000 2.708 97 T HA -0.163 4.192 4.350 0.008 0.000 0.266 97 T C 1.341 176.099 174.700 0.096 0.000 1.037 97 T CA 1.524 63.662 62.100 0.064 0.000 1.146 97 T CB -0.416 68.488 68.868 0.060 0.000 0.865 97 T HN 0.269 nan 8.240 nan 0.000 0.435 98 F N 1.757 121.698 119.950 -0.015 0.000 2.102 98 F HA -0.009 4.523 4.527 0.008 0.000 0.298 98 F C 1.972 177.777 175.800 0.008 0.000 1.105 98 F CA 0.706 58.695 58.000 -0.019 0.000 1.239 98 F CB -0.701 38.278 39.000 -0.036 0.000 0.991 98 F HN 0.088 nan 8.300 nan 0.000 0.474 99 I N 0.366 120.801 120.570 -0.225 0.000 2.208 99 I HA -0.326 3.849 4.170 0.008 0.000 0.245 99 I C 2.449 178.462 176.117 -0.175 0.000 1.097 99 I CA 1.339 62.464 61.300 -0.293 0.000 1.363 99 I CB -0.504 37.423 38.000 -0.122 0.000 1.051 99 I HN 0.055 nan 8.210 nan 0.000 0.413 100 K N 0.559 120.911 120.400 -0.079 0.000 2.147 100 K HA -0.121 4.204 4.320 0.008 0.000 0.205 100 K C 2.251 178.842 176.600 -0.015 0.000 1.049 100 K CA 1.729 58.002 56.287 -0.023 0.000 0.936 100 K CB -0.269 32.233 32.500 0.003 0.000 0.722 100 K HN 0.438 nan 8.250 nan 0.000 0.446 101 S N 0.009 115.681 115.700 -0.046 0.000 2.489 101 S HA -0.033 4.442 4.470 0.008 0.000 0.228 101 S C 2.094 176.694 174.600 0.001 0.000 0.995 101 S CA 0.500 58.696 58.200 -0.006 0.000 0.934 101 S CB -0.231 62.970 63.200 0.003 0.000 0.771 101 S HN -0.055 nan 8.310 nan 0.000 0.522 102 V N 3.098 122.962 119.914 -0.085 0.000 2.244 102 V HA -0.017 4.107 4.120 0.008 0.000 0.244 102 V C -0.308 175.857 176.094 0.119 0.000 1.042 102 V CA 1.713 64.010 62.300 -0.005 0.000 1.006 102 V CB -1.650 30.124 31.823 -0.083 0.000 0.641 102 V HN 0.360 nan 8.190 nan 0.000 0.446 103 P HA -0.108 nan 4.420 nan 0.000 0.215 103 P C -1.396 175.929 177.300 0.043 0.000 1.157 103 P CA 1.992 65.109 63.100 0.029 0.000 0.874 103 P CB -1.186 30.533 31.700 0.033 0.000 0.790 104 P HA -0.139 nan 4.420 nan 0.000 0.218 104 P C 1.443 178.797 177.300 0.090 0.000 1.149 104 P CA 0.939 64.076 63.100 0.061 0.000 0.817 104 P CB -0.453 31.290 31.700 0.071 0.000 0.785 105 F N -0.046 119.923 119.950 0.032 0.000 2.113 105 F HA -0.153 4.379 4.527 0.008 0.000 0.297 105 F C 1.851 177.730 175.800 0.131 0.000 1.103 105 F CA 1.315 59.377 58.000 0.102 0.000 1.248 105 F CB -0.832 38.259 39.000 0.151 0.000 0.999 105 F HN -0.257 nan 8.300 nan 0.000 0.475 106 L N 0.232 121.591 121.223 0.227 0.000 2.046 106 L HA -0.175 4.170 4.340 0.008 0.000 0.208 106 L C 2.504 179.396 176.870 0.037 0.000 1.077 106 L CA 1.576 56.517 54.840 0.169 0.000 0.747 106 L CB -1.217 40.900 42.059 0.096 0.000 0.896 106 L HN -0.003 nan 8.230 nan 0.000 0.432 107 R N -0.986 119.494 120.500 -0.033 0.000 2.073 107 R HA -0.105 4.240 4.340 0.008 0.000 0.234 107 R C 2.280 178.491 176.300 -0.149 0.000 1.134 107 R CA 1.822 57.873 56.100 -0.083 0.000 0.952 107 R CB -1.079 29.179 30.300 -0.070 0.000 0.850 107 R HN 0.301 nan 8.270 nan 0.000 0.433 108 T N 0.013 114.430 114.554 -0.228 0.000 2.720 108 T HA -0.120 4.235 4.350 0.008 0.000 0.268 108 T C 1.035 175.435 174.700 -0.501 0.000 1.037 108 T CA 1.448 63.312 62.100 -0.394 0.000 1.144 108 T CB -0.241 68.288 68.868 -0.565 0.000 0.864 108 T HN 0.339 nan 8.240 nan 0.000 0.444 109 H N -0.304 118.638 119.070 -0.213 0.000 2.551 109 H HA 0.355 4.916 4.556 0.008 0.000 0.271 109 H C 1.793 176.886 175.328 -0.392 0.000 0.984 109 H CA 0.454 56.359 56.048 -0.239 0.000 1.164 109 H CB 0.074 29.710 29.762 -0.210 0.000 1.437 109 H HN 0.518 nan 8.280 nan 0.000 0.550 110 G N 0.920 109.578 108.800 -0.236 0.000 2.149 110 G HA2 -0.262 3.703 3.960 0.008 0.000 0.235 110 G HA3 -0.262 3.703 3.960 0.008 0.000 0.235 110 G C -0.266 174.402 174.900 -0.386 0.000 1.018 110 G CA -0.239 44.685 45.100 -0.293 0.000 0.728 110 G HN 0.162 nan 8.290 nan 0.000 0.508 111 F N 0.431 120.303 119.950 -0.130 0.000 2.371 111 F HA 0.451 4.983 4.527 0.008 0.000 0.329 111 F C 1.329 177.071 175.800 -0.098 0.000 1.107 111 F CA -0.634 57.297 58.000 -0.116 0.000 1.137 111 F CB 0.920 39.847 39.000 -0.123 0.000 1.214 111 F HN -0.006 nan 8.300 nan 0.000 0.536 112 D N 0.752 121.240 120.400 0.146 0.000 2.349 112 D HA 0.254 4.899 4.640 0.008 0.000 0.214 112 D C 0.733 177.056 176.300 0.039 0.000 1.063 112 D CA 0.476 54.507 54.000 0.052 0.000 0.847 112 D CB 0.776 41.603 40.800 0.044 0.000 0.933 112 D HN 0.642 nan 8.370 nan 0.000 0.513 113 G N 0.449 109.296 108.800 0.078 0.000 2.441 113 G HA2 0.402 4.367 3.960 0.008 0.000 0.294 113 G HA3 0.402 4.367 3.960 0.008 0.000 0.294 113 G C -2.314 172.626 174.900 0.065 0.000 1.393 113 G CA -0.781 44.344 45.100 0.040 0.000 0.796 113 G HN 0.048 nan 8.290 nan 0.000 0.494 114 L N 0.331 121.639 121.223 0.142 0.000 2.365 114 L HA 0.824 5.169 4.340 0.008 0.000 0.273 114 L C -1.197 175.743 176.870 0.116 0.000 1.000 114 L CA -0.613 54.316 54.840 0.147 0.000 0.819 114 L CB 2.165 44.390 42.059 0.278 0.000 1.284 114 L HN 0.618 nan 8.230 nan 0.000 0.418 115 D N 3.630 124.093 120.400 0.106 0.000 2.278 115 D HA 0.449 5.094 4.640 0.008 0.000 0.245 115 D C -1.266 175.135 176.300 0.168 0.000 1.052 115 D CA -0.132 53.932 54.000 0.107 0.000 0.834 115 D CB 1.207 42.100 40.800 0.155 0.000 1.194 115 D HN 0.548 nan 8.370 nan 0.000 0.481 116 L N 2.981 124.279 121.223 0.126 0.000 2.257 116 L HA 0.631 4.976 4.340 0.008 0.000 0.290 116 L C 0.015 176.929 176.870 0.074 0.000 1.044 116 L CA -0.805 54.105 54.840 0.117 0.000 0.810 116 L CB 1.617 43.717 42.059 0.070 0.000 1.193 116 L HN 0.571 nan 8.230 nan 0.000 0.425 117 A N 4.121 126.966 122.820 0.042 0.000 3.165 117 A HA 0.197 4.522 4.320 0.008 0.000 0.331 117 A C -1.003 176.440 177.584 -0.235 0.000 1.034 117 A CA -0.419 51.568 52.037 -0.083 0.000 0.906 117 A CB -0.036 18.943 19.000 -0.034 0.000 1.054 117 A HN 0.704 nan 8.150 nan 0.000 0.484 118 W N 3.483 124.445 121.300 -0.564 0.000 2.416 118 W HA 0.542 5.206 4.660 0.008 0.000 0.318 118 W C -1.452 174.764 176.519 -0.505 0.000 1.150 118 W CA -1.074 55.839 57.345 -0.721 0.000 1.392 118 W CB 0.378 29.213 29.460 -1.041 0.000 1.311 118 W HN 0.370 nan 8.180 nan 0.000 0.436 119 L N 8.994 130.084 121.223 -0.221 0.000 2.356 119 L HA 0.346 4.691 4.340 0.008 0.000 0.264 119 L C -1.097 175.536 176.870 -0.396 0.000 1.029 119 L CA -0.633 53.676 54.840 -0.885 0.000 0.897 119 L CB -0.052 41.277 42.059 -1.217 0.000 1.256 119 L HN 0.217 nan 8.230 nan 0.000 0.444 120 Y N 1.416 121.787 120.300 0.119 0.000 2.581 120 Y HA 0.557 5.111 4.550 0.008 0.000 0.345 120 Y C -2.378 173.324 175.900 -0.331 0.000 1.036 120 Y CA -2.717 55.328 58.100 -0.091 0.000 1.042 120 Y CB 1.592 40.023 38.460 -0.048 0.000 1.289 120 Y HN 0.298 nan 8.280 nan 0.000 0.471 121 P HA 0.238 nan 4.420 nan 0.000 0.275 121 P C -0.109 176.934 177.300 -0.428 0.000 1.227 121 P CA -0.091 62.417 63.100 -0.986 0.000 0.781 121 P CB 0.834 31.618 31.700 -1.527 0.000 0.906 122 G N 1.345 110.018 108.800 -0.213 0.000 2.613 122 G HA2 0.227 4.192 3.960 0.008 0.000 0.303 122 G HA3 0.227 4.192 3.960 0.008 0.000 0.303 122 G C 0.820 175.646 174.900 -0.124 0.000 1.312 122 G CA -0.679 44.359 45.100 -0.104 0.000 1.036 122 G HN 0.443 nan 8.290 nan 0.000 0.513 123 R N -0.576 119.882 120.500 -0.071 0.000 2.103 123 R HA -0.095 4.249 4.340 0.008 0.000 0.242 123 R C 2.278 178.542 176.300 -0.060 0.000 1.142 123 R CA 1.501 57.562 56.100 -0.065 0.000 0.960 123 R CB -0.157 30.123 30.300 -0.034 0.000 0.858 123 R HN 0.500 nan 8.270 nan 0.000 0.439 124 R N -0.209 120.280 120.500 -0.018 0.000 2.307 124 R HA -0.016 4.329 4.340 0.008 0.000 0.199 124 R C 0.691 177.019 176.300 0.047 0.000 1.000 124 R CA 0.745 56.855 56.100 0.017 0.000 1.023 124 R CB 0.208 30.548 30.300 0.066 0.000 0.908 124 R HN 0.369 nan 8.270 nan 0.000 0.473 125 D N 0.291 120.691 120.400 0.001 0.000 2.366 125 D HA -0.050 4.595 4.640 0.008 0.000 0.205 125 D C 1.477 177.671 176.300 -0.178 0.000 1.022 125 D CA 0.281 54.301 54.000 0.033 0.000 0.868 125 D CB 0.219 40.987 40.800 -0.052 0.000 0.953 125 D HN 0.099 nan 8.370 nan 0.000 0.514 126 K N 1.646 121.899 120.400 -0.245 0.000 2.077 126 K HA -0.224 4.101 4.320 0.008 0.000 0.213 126 K C 2.124 178.596 176.600 -0.213 0.000 1.051 126 K CA 1.248 57.381 56.287 -0.258 0.000 0.929 126 K CB 0.131 32.518 32.500 -0.188 0.000 0.715 126 K HN -0.071 nan 8.250 nan 0.000 0.451 127 R N -0.400 119.941 120.500 -0.264 0.000 2.092 127 R HA -0.136 4.209 4.340 0.008 0.000 0.231 127 R C 2.050 178.227 176.300 -0.205 0.000 1.119 127 R CA 1.590 57.530 56.100 -0.266 0.000 0.970 127 R CB -0.220 29.862 30.300 -0.364 0.000 0.864 127 R HN 0.481 nan 8.270 nan 0.000 0.440 128 H N 0.514 119.600 119.070 0.026 0.000 2.395 128 H HA -0.100 4.461 4.556 0.008 0.000 0.299 128 H C 2.069 177.469 175.328 0.118 0.000 1.070 128 H CA 0.795 56.897 56.048 0.091 0.000 1.356 128 H CB -0.251 29.608 29.762 0.162 0.000 1.401 128 H HN 0.182 nan 8.280 nan 0.000 0.524 129 L N 0.911 122.214 121.223 0.133 0.000 2.017 129 L HA -0.160 4.185 4.340 0.008 0.000 0.208 129 L C 1.855 178.752 176.870 0.044 0.000 1.073 129 L CA 1.655 56.534 54.840 0.065 0.000 0.745 129 L CB -0.692 41.186 42.059 -0.302 0.000 0.894 129 L HN 0.179 nan 8.230 nan 0.000 0.432 130 T N -0.268 114.283 114.554 -0.004 0.000 2.720 130 T HA -0.179 4.176 4.350 0.008 0.000 0.268 130 T C 1.771 176.472 174.700 0.002 0.000 1.037 130 T CA 2.071 64.174 62.100 0.004 0.000 1.144 130 T CB -0.329 68.534 68.868 -0.009 0.000 0.864 130 T HN 0.452 nan 8.240 nan 0.000 0.444 131 T N 2.395 116.967 114.554 0.030 0.000 2.746 131 T HA -0.058 4.296 4.350 0.008 0.000 0.267 131 T C 1.890 176.606 174.700 0.027 0.000 1.039 131 T CA 0.972 63.090 62.100 0.030 0.000 1.142 131 T CB -0.502 68.420 68.868 0.091 0.000 0.866 131 T HN 0.147 nan 8.240 nan 0.000 0.444 132 L N 1.394 122.671 121.223 0.090 0.000 2.012 132 L HA -0.051 4.294 4.340 0.008 0.000 0.210 132 L C 2.407 179.288 176.870 0.018 0.000 1.073 132 L CA 1.578 56.480 54.840 0.104 0.000 0.748 132 L CB -0.837 41.352 42.059 0.217 0.000 0.891 132 L HN 0.080 nan 8.230 nan 0.000 0.431 133 V N -0.238 119.675 119.914 -0.001 0.000 2.307 133 V HA -0.282 3.843 4.120 0.008 0.000 0.245 133 V C 2.632 178.621 176.094 -0.175 0.000 1.045 133 V CA 2.047 64.314 62.300 -0.055 0.000 1.024 133 V CB -0.624 31.202 31.823 0.005 0.000 0.651 133 V HN 0.458 nan 8.190 nan 0.000 0.449 134 K N -0.075 120.165 120.400 -0.267 0.000 2.009 134 K HA -0.232 4.093 4.320 0.008 0.000 0.210 134 K C 2.152 178.572 176.600 -0.300 0.000 1.049 134 K CA 2.037 58.020 56.287 -0.507 0.000 0.929 134 K CB -0.247 31.987 32.500 -0.443 0.000 0.714 134 K HN 0.554 nan 8.250 nan 0.000 0.440 135 E N 0.283 120.373 120.200 -0.184 0.000 2.150 135 E HA -0.190 4.165 4.350 0.008 0.000 0.193 135 E C 1.927 178.421 176.600 -0.177 0.000 0.985 135 E CA 0.959 57.279 56.400 -0.133 0.000 0.814 135 E CB -0.043 29.615 29.700 -0.069 0.000 0.752 135 E HN 0.168 nan 8.360 nan 0.000 0.466 136 M N 1.238 120.697 119.600 -0.236 0.000 2.099 136 M HA -0.144 4.340 4.480 0.008 0.000 0.262 136 M C 2.009 177.928 176.300 -0.635 0.000 1.067 136 M CA 1.601 56.643 55.300 -0.430 0.000 1.124 136 M CB 0.042 32.382 32.600 -0.434 0.000 1.353 136 M HN -0.222 nan 8.290 nan 0.000 0.410 137 K N 0.326 120.465 120.400 -0.434 0.000 2.097 137 K HA 0.043 4.368 4.320 0.008 0.000 0.206 137 K C 1.799 178.332 176.600 -0.113 0.000 1.049 137 K CA 1.834 57.953 56.287 -0.281 0.000 0.933 137 K CB -0.849 31.596 32.500 -0.090 0.000 0.717 137 K HN 0.395 nan 8.250 nan 0.000 0.442 138 A N 0.465 123.219 122.820 -0.110 0.000 1.933 138 A HA -0.174 4.150 4.320 0.008 0.000 0.218 138 A C 2.134 179.722 177.584 0.006 0.000 1.175 138 A CA 2.003 54.020 52.037 -0.034 0.000 0.628 138 A CB -0.665 18.305 19.000 -0.050 0.000 0.814 138 A HN 0.495 nan 8.150 nan 0.000 0.444 139 E N -0.658 119.527 120.200 -0.025 0.000 2.077 139 E HA -0.143 4.212 4.350 0.008 0.000 0.193 139 E C 1.554 178.289 176.600 0.226 0.000 0.989 139 E CA 1.272 57.708 56.400 0.060 0.000 0.800 139 E CB -0.404 29.309 29.700 0.021 0.000 0.746 139 E HN 0.495 nan 8.360 nan 0.000 0.452 140 F N 0.396 120.342 119.950 -0.007 0.000 2.186 140 F HA -0.025 4.506 4.527 0.008 0.000 0.299 140 F C 2.188 177.994 175.800 0.011 0.000 1.090 140 F CA 0.614 58.615 58.000 0.003 0.000 1.307 140 F CB -0.754 38.251 39.000 0.008 0.000 1.019 140 F HN 0.101 nan 8.300 nan 0.000 0.489 141 I N -0.543 120.154 120.570 0.212 0.000 2.226 141 I HA -0.301 3.874 4.170 0.008 0.000 0.245 141 I C 2.666 178.837 176.117 0.090 0.000 1.100 141 I CA 1.169 62.544 61.300 0.125 0.000 1.374 141 I CB -0.318 37.736 38.000 0.090 0.000 1.057 141 I HN -0.002 nan 8.210 nan 0.000 0.413 142 R N 0.687 121.239 120.500 0.086 0.000 2.075 142 R HA -0.191 4.154 4.340 0.008 0.000 0.232 142 R C 2.395 178.729 176.300 0.056 0.000 1.126 142 R CA 1.349 57.485 56.100 0.061 0.000 0.963 142 R CB -0.174 30.157 30.300 0.053 0.000 0.858 142 R HN 0.223 nan 8.270 nan 0.000 0.435 143 E N 0.294 120.538 120.200 0.074 0.000 2.153 143 E HA -0.163 4.192 4.350 0.008 0.000 0.194 143 E C 1.463 178.076 176.600 0.021 0.000 0.988 143 E CA 1.299 57.726 56.400 0.045 0.000 0.811 143 E CB -0.027 29.701 29.700 0.046 0.000 0.746 143 E HN 0.439 nan 8.360 nan 0.000 0.466 144 A N 0.670 123.507 122.820 0.028 0.000 2.172 144 A HA -0.145 4.180 4.320 0.008 0.000 0.216 144 A C 1.935 179.528 177.584 0.014 0.000 1.154 144 A CA 0.824 52.869 52.037 0.014 0.000 0.701 144 A CB -0.362 18.653 19.000 0.025 0.000 0.789 144 A HN 0.290 nan 8.150 nan 0.000 0.465 145 Q N -0.693 119.119 119.800 0.020 0.000 2.364 145 Q HA -0.022 4.323 4.340 0.008 0.000 0.207 145 Q C 1.959 177.964 176.000 0.008 0.000 0.970 145 Q CA 0.890 56.702 55.803 0.016 0.000 0.888 145 Q CB -0.285 28.464 28.738 0.019 0.000 0.951 145 Q HN 0.693 nan 8.270 nan 0.000 0.469 146 A N -0.134 122.689 122.820 0.005 0.000 2.235 146 A HA 0.228 4.553 4.320 0.008 0.000 0.208 146 A C 1.523 179.103 177.584 -0.006 0.000 1.172 146 A CA 0.880 52.916 52.037 -0.001 0.000 0.786 146 A CB -0.314 18.683 19.000 -0.004 0.000 0.804 146 A HN 0.462 nan 8.150 nan 0.000 0.479 147 G N -1.280 107.517 108.800 -0.005 0.000 2.176 147 G HA2 -0.210 3.755 3.960 0.008 0.000 0.232 147 G HA3 -0.210 3.755 3.960 0.008 0.000 0.232 147 G C 0.487 175.379 174.900 -0.013 0.000 0.986 147 G CA 0.655 45.750 45.100 -0.008 0.000 0.643 147 G HN 1.444 nan 8.290 nan 0.000 0.522 148 T N -1.334 113.209 114.554 -0.018 0.000 2.928 148 T HA 0.630 4.984 4.350 0.008 0.000 0.284 148 T C 0.124 174.808 174.700 -0.026 0.000 1.008 148 T CA 0.122 62.205 62.100 -0.027 0.000 1.057 148 T CB 2.469 71.313 68.868 -0.039 0.000 1.018 148 T HN 0.478 nan 8.240 nan 0.000 0.493 149 E N 1.546 121.729 120.200 -0.028 0.000 2.558 149 E HA -0.057 4.298 4.350 0.008 0.000 0.255 149 E C 0.344 176.925 176.600 -0.031 0.000 0.968 149 E CA -0.001 56.386 56.400 -0.022 0.000 0.939 149 E CB 0.372 30.058 29.700 -0.023 0.000 0.921 149 E HN 0.654 nan 8.360 nan 0.000 0.477 150 Q N 4.133 123.927 119.800 -0.010 0.000 2.286 150 Q HA -0.004 4.341 4.340 0.008 0.000 0.290 150 Q C -0.600 175.372 176.000 -0.046 0.000 1.049 150 Q CA -0.158 55.639 55.803 -0.010 0.000 0.923 150 Q CB 0.484 29.249 28.738 0.044 0.000 1.183 150 Q HN 0.580 nan 8.270 nan 0.000 0.383 151 L N 4.388 125.505 121.223 -0.177 0.000 2.461 151 L HA 0.102 4.447 4.340 0.008 0.000 0.272 151 L C 0.029 176.856 176.870 -0.072 0.000 1.197 151 L CA -0.130 54.517 54.840 -0.322 0.000 0.836 151 L CB 0.244 41.704 42.059 -1.000 0.000 1.105 151 L HN 0.603 nan 8.230 nan 0.000 0.477 152 L N 3.402 124.641 121.223 0.027 0.000 2.375 152 L HA 0.420 4.765 4.340 0.008 0.000 0.271 152 L C -0.459 176.567 176.870 0.259 0.000 1.107 152 L CA -0.441 54.498 54.840 0.165 0.000 0.806 152 L CB 1.304 43.476 42.059 0.188 0.000 1.146 152 L HN 0.374 nan 8.230 nan 0.000 0.447 153 L N 2.407 123.744 121.223 0.190 0.000 2.406 153 L HA 0.600 4.945 4.340 0.008 0.000 0.272 153 L C -0.298 176.479 176.870 -0.156 0.000 0.980 153 L CA 0.182 55.093 54.840 0.118 0.000 0.831 153 L CB 1.736 43.842 42.059 0.078 0.000 1.253 153 L HN 0.734 nan 8.230 nan 0.000 0.406 154 S N 3.476 119.017 115.700 -0.265 0.000 2.704 154 S HA 1.049 5.524 4.470 0.008 0.000 0.296 154 S C -0.778 173.707 174.600 -0.192 0.000 1.138 154 S CA -0.248 57.647 58.200 -0.509 0.000 0.875 154 S CB 1.920 64.372 63.200 -1.246 0.000 1.151 154 S HN 1.261 nan 8.310 nan 0.000 0.500 155 A N -0.008 122.736 122.820 -0.126 0.000 2.547 155 A HA 0.870 5.195 4.320 0.008 0.000 0.297 155 A C -0.591 177.040 177.584 0.078 0.000 1.056 155 A CA -0.486 51.558 52.037 0.013 0.000 0.688 155 A CB 1.164 20.179 19.000 0.024 0.000 1.282 155 A HN 1.797 nan 8.150 nan 0.000 0.400 156 A N 1.200 124.091 122.820 0.119 0.000 2.274 156 A HA 0.672 4.997 4.320 0.008 0.000 0.309 156 A C -0.506 177.116 177.584 0.064 0.000 1.226 156 A CA -0.353 51.762 52.037 0.130 0.000 0.853 156 A CB 0.408 19.489 19.000 0.136 0.000 1.146 156 A HN 1.317 nan 8.150 nan 0.000 0.518 157 V N 1.979 121.898 119.914 0.008 0.000 2.680 157 V HA 0.449 4.573 4.120 0.008 0.000 0.309 157 V C 0.812 176.835 176.094 -0.119 0.000 1.052 157 V CA -0.607 61.615 62.300 -0.129 0.000 0.908 157 V CB 1.980 33.591 31.823 -0.354 0.000 1.001 157 V HN 1.027 nan 8.190 nan 0.000 0.431 158 S N 2.521 118.169 115.700 -0.088 0.000 2.563 158 S HA 0.301 4.775 4.470 0.008 0.000 0.284 158 S C 1.020 175.514 174.600 -0.177 0.000 1.331 158 S CA 0.359 58.496 58.200 -0.105 0.000 1.047 158 S CB 1.062 64.130 63.200 -0.219 0.000 0.859 158 S HN 1.117 nan 8.310 nan 0.000 0.514 159 A N 3.609 126.332 122.820 -0.161 0.000 2.390 159 A HA 0.461 4.785 4.320 0.008 0.000 0.232 159 A C 0.942 178.585 177.584 0.100 0.000 1.233 159 A CA 0.209 52.224 52.037 -0.037 0.000 0.907 159 A CB -0.325 18.634 19.000 -0.069 0.000 0.967 159 A HN 0.939 nan 8.150 nan 0.000 0.512 160 G N -0.073 108.719 108.800 -0.014 0.000 2.349 160 G HA2 0.323 4.288 3.960 0.008 0.000 0.281 160 G HA3 0.323 4.288 3.960 0.008 0.000 0.281 160 G C 0.696 175.602 174.900 0.009 0.000 1.182 160 G CA -0.222 44.908 45.100 0.050 0.000 0.899 160 G HN 0.320 nan 8.290 nan 0.000 0.455 161 K N 2.339 122.723 120.400 -0.027 0.000 2.059 161 K HA -0.175 4.150 4.320 0.008 0.000 0.212 161 K C 2.093 178.611 176.600 -0.136 0.000 1.050 161 K CA 1.366 57.526 56.287 -0.211 0.000 0.927 161 K CB -0.130 31.976 32.500 -0.657 0.000 0.714 161 K HN 0.638 nan 8.250 nan 0.000 0.447 162 I N 0.471 120.975 120.570 -0.109 0.000 2.315 162 I HA -0.228 3.947 4.170 0.008 0.000 0.248 162 I C 2.464 178.568 176.117 -0.022 0.000 1.117 162 I CA 1.014 62.279 61.300 -0.059 0.000 1.404 162 I CB -0.288 37.691 38.000 -0.036 0.000 1.071 162 I HN 0.243 nan 8.210 nan 0.000 0.419 163 A N 1.081 123.881 122.820 -0.033 0.000 1.898 163 A HA -0.148 4.176 4.320 0.008 0.000 0.216 163 A C 2.286 179.944 177.584 0.123 0.000 1.181 163 A CA 1.377 53.401 52.037 -0.022 0.000 0.620 163 A CB -0.735 18.171 19.000 -0.156 0.000 0.819 163 A HN 0.348 nan 8.150 nan 0.000 0.442 164 I N -0.082 120.557 120.570 0.115 0.000 2.179 164 I HA -0.246 3.929 4.170 0.008 0.000 0.242 164 I C 1.869 178.108 176.117 0.203 0.000 1.088 164 I CA 1.563 62.976 61.300 0.188 0.000 1.357 164 I CB -0.453 37.618 38.000 0.119 0.000 1.051 164 I HN 0.237 nan 8.210 nan 0.000 0.409 165 D N 0.302 120.785 120.400 0.139 0.000 2.144 165 D HA -0.184 4.460 4.640 0.008 0.000 0.199 165 D C 2.193 178.522 176.300 0.048 0.000 0.984 165 D CA 0.981 55.041 54.000 0.099 0.000 0.834 165 D CB -0.263 40.581 40.800 0.074 0.000 0.955 165 D HN 0.280 nan 8.370 nan 0.000 0.465 166 R N 0.212 120.729 120.500 0.029 0.000 2.057 166 R HA -0.033 4.312 4.340 0.008 0.000 0.229 166 R C 1.866 178.120 176.300 -0.078 0.000 1.136 166 R CA 1.595 57.683 56.100 -0.020 0.000 0.952 166 R CB -0.222 30.061 30.300 -0.028 0.000 0.848 166 R HN 0.178 nan 8.270 nan 0.000 0.430 167 G N -1.192 107.537 108.800 -0.118 0.000 3.159 167 G HA2 0.121 4.086 3.960 0.008 0.000 0.232 167 G HA3 0.121 4.086 3.960 0.008 0.000 0.232 167 G C -0.489 174.087 174.900 -0.539 0.000 1.116 167 G CA -0.237 44.628 45.100 -0.391 0.000 0.767 167 G HN 0.185 nan 8.290 nan 0.000 0.547 168 Y N -0.116 120.105 120.300 -0.131 0.000 2.425 168 Y HA 0.425 4.980 4.550 0.008 0.000 0.344 168 Y C -0.971 174.874 175.900 -0.091 0.000 0.969 168 Y CA -1.472 56.554 58.100 -0.123 0.000 1.052 168 Y CB 2.219 40.618 38.460 -0.101 0.000 1.215 168 Y HN -0.127 nan 8.280 nan 0.000 0.451 169 D N 3.696 124.135 120.400 0.065 0.000 2.518 169 D HA 0.170 4.814 4.640 0.008 0.000 0.230 169 D C 0.934 177.252 176.300 0.030 0.000 1.138 169 D CA 0.005 54.018 54.000 0.022 0.000 0.964 169 D CB 0.338 41.136 40.800 -0.004 0.000 1.011 169 D HN 0.442 nan 8.370 nan 0.000 0.517 170 I N 2.058 122.636 120.570 0.014 0.000 2.151 170 I HA -0.291 3.884 4.170 0.008 0.000 0.243 170 I C 2.354 178.451 176.117 -0.034 0.000 1.080 170 I CA 1.030 62.315 61.300 -0.024 0.000 1.339 170 I CB -1.458 36.493 38.000 -0.082 0.000 1.039 170 I HN 0.352 nan 8.210 nan 0.000 0.409 171 A N 0.146 122.938 122.820 -0.045 0.000 1.917 171 A HA -0.240 4.085 4.320 0.008 0.000 0.219 171 A C 2.265 179.830 177.584 -0.033 0.000 1.182 171 A CA 1.541 53.549 52.037 -0.047 0.000 0.633 171 A CB -0.506 18.465 19.000 -0.049 0.000 0.819 171 A HN 0.459 nan 8.150 nan 0.000 0.448 172 Q N -0.274 119.524 119.800 -0.004 0.000 2.020 172 Q HA -0.118 4.226 4.340 0.008 0.000 0.198 172 Q C 2.290 178.337 176.000 0.079 0.000 0.974 172 Q CA 1.725 57.549 55.803 0.035 0.000 0.829 172 Q CB -0.542 28.233 28.738 0.061 0.000 0.894 172 Q HN 0.944 nan 8.270 nan 0.000 0.433 173 I N -1.853 118.766 120.570 0.081 0.000 2.493 173 I HA -0.110 4.065 4.170 0.008 0.000 0.254 173 I C 1.965 178.110 176.117 0.046 0.000 1.160 173 I CA 0.973 62.339 61.300 0.110 0.000 1.445 173 I CB -0.360 37.693 38.000 0.087 0.000 1.086 173 I HN -0.141 nan 8.210 nan 0.000 0.433 174 S N 2.060 117.756 115.700 -0.006 0.000 2.383 174 S HA -0.158 4.317 4.470 0.008 0.000 0.229 174 S C 1.996 176.551 174.600 -0.075 0.000 1.030 174 S CA 1.858 60.039 58.200 -0.031 0.000 1.002 174 S CB -0.424 62.752 63.200 -0.040 0.000 0.829 174 S HN 0.640 nan 8.310 nan 0.000 0.467 175 R N 0.379 120.778 120.500 -0.168 0.000 2.189 175 R HA 0.052 4.397 4.340 0.008 0.000 0.218 175 R C 1.327 177.390 176.300 -0.395 0.000 1.074 175 R CA 1.137 57.056 56.100 -0.301 0.000 0.991 175 R CB -0.503 29.554 30.300 -0.404 0.000 0.883 175 R HN 0.494 nan 8.270 nan 0.000 0.457 176 H N 0.330 119.395 119.070 -0.007 0.000 2.654 176 H HA 0.280 4.841 4.556 0.008 0.000 0.264 176 H C 0.605 175.923 175.328 -0.017 0.000 0.954 176 H CA -0.036 56.004 56.048 -0.013 0.000 1.199 176 H CB 0.484 30.230 29.762 -0.027 0.000 1.446 176 H HN 0.041 nan 8.280 nan 0.000 0.516 177 L N 1.458 122.717 121.223 0.059 0.000 2.350 177 L HA 0.088 4.433 4.340 0.008 0.000 0.275 177 L C 1.183 178.061 176.870 0.013 0.000 1.099 177 L CA -0.366 54.480 54.840 0.011 0.000 0.808 177 L CB 1.272 43.321 42.059 -0.017 0.000 1.149 177 L HN -0.016 nan 8.230 nan 0.000 0.442 178 D N 1.806 122.201 120.400 -0.007 0.000 2.194 178 D HA 0.009 4.654 4.640 0.008 0.000 0.204 178 D C -0.184 176.236 176.300 0.200 0.000 0.964 178 D CA 1.419 55.471 54.000 0.087 0.000 0.846 178 D CB 0.321 41.198 40.800 0.128 0.000 0.962 178 D HN 0.343 nan 8.370 nan 0.000 0.490 179 F N -1.239 118.726 119.950 0.024 0.000 2.703 179 F HA 0.505 5.036 4.527 0.008 0.000 0.308 179 F C -1.602 174.214 175.800 0.027 0.000 1.126 179 F CA -1.333 56.672 58.000 0.008 0.000 0.959 179 F CB 0.963 39.946 39.000 -0.029 0.000 1.297 179 F HN -0.387 nan 8.300 nan 0.000 0.441 180 I N 2.318 123.031 120.570 0.238 0.000 2.389 180 I HA 0.386 4.561 4.170 0.008 0.000 0.288 180 I C -0.662 175.589 176.117 0.223 0.000 0.999 180 I CA -0.778 60.605 61.300 0.139 0.000 1.129 180 I CB 2.119 40.154 38.000 0.058 0.000 1.288 180 I HN 0.635 nan 8.210 nan 0.000 0.444 181 S N 6.947 122.790 115.700 0.238 0.000 2.438 181 S HA 0.482 4.957 4.470 0.008 0.000 0.293 181 S C -0.168 174.517 174.600 0.143 0.000 1.141 181 S CA -0.559 57.796 58.200 0.258 0.000 1.080 181 S CB 0.841 64.274 63.200 0.389 0.000 0.978 181 S HN 0.373 nan 8.310 nan 0.000 0.479 182 L N 4.096 125.382 121.223 0.105 0.000 2.290 182 L HA 0.316 4.661 4.340 0.008 0.000 0.284 182 L C -0.116 176.728 176.870 -0.043 0.000 1.078 182 L CA -0.408 54.446 54.840 0.023 0.000 0.815 182 L CB 0.591 42.676 42.059 0.044 0.000 1.162 182 L HN 0.548 nan 8.230 nan 0.000 0.435 183 L N 4.209 125.327 121.223 -0.176 0.000 2.437 183 L HA 0.075 4.419 4.340 0.008 0.000 0.243 183 L C 0.930 177.403 176.870 -0.662 0.000 1.346 183 L CA -0.198 54.332 54.840 -0.517 0.000 1.233 183 L CB -0.589 41.237 42.059 -0.389 0.000 1.436 183 L HN 0.662 nan 8.230 nan 0.000 0.416 184 T N -2.722 111.588 114.554 -0.406 0.000 3.624 184 T HA 0.075 4.430 4.350 0.008 0.000 0.231 184 T C 0.338 174.968 174.700 -0.117 0.000 0.865 184 T CA -0.215 61.759 62.100 -0.209 0.000 0.926 184 T CB -0.806 68.148 68.868 0.144 0.000 1.189 184 T HN 0.525 nan 8.240 nan 0.000 0.640 185 Y N -2.182 118.032 120.300 -0.143 0.000 2.809 185 Y HA 0.573 5.128 4.550 0.008 0.000 0.251 185 Y C -0.074 175.895 175.900 0.116 0.000 1.136 185 Y CA -1.753 56.372 58.100 0.041 0.000 1.185 185 Y CB -0.197 38.355 38.460 0.152 0.000 1.260 185 Y HN 0.242 nan 8.280 nan 0.000 0.576 186 D N 0.281 120.564 120.400 -0.194 0.000 2.891 186 D HA 0.249 4.894 4.640 0.008 0.000 0.332 186 D C -0.282 175.962 176.300 -0.094 0.000 1.369 186 D CA -0.362 53.625 54.000 -0.022 0.000 0.827 186 D CB -0.447 40.325 40.800 -0.046 0.000 1.141 186 D HN 0.213 nan 8.370 nan 0.000 0.464 187 F N 0.073 120.162 119.950 0.232 0.000 2.732 187 F HA 0.308 4.840 4.527 0.008 0.000 0.303 187 F C 0.882 176.835 175.800 0.255 0.000 1.110 187 F CA 0.062 58.170 58.000 0.181 0.000 1.355 187 F CB -0.184 38.896 39.000 0.133 0.000 1.081 187 F HN 0.200 nan 8.300 nan 0.000 0.565 188 H N -2.683 116.579 119.070 0.321 0.000 2.838 188 H HA 0.508 5.068 4.556 0.008 0.000 0.269 188 H C 0.436 175.926 175.328 0.271 0.000 1.463 188 H CA -0.311 55.898 56.048 0.269 0.000 1.141 188 H CB 0.513 30.441 29.762 0.276 0.000 1.821 188 H HN -0.001 nan 8.280 nan 0.000 0.544 189 G N 0.365 109.520 108.800 0.591 0.000 3.035 189 G HA2 0.124 4.089 3.960 0.008 0.000 0.242 189 G HA3 0.124 4.089 3.960 0.008 0.000 0.242 189 G C 0.828 175.802 174.900 0.123 0.000 1.524 189 G CA 1.479 46.797 45.100 0.363 0.000 1.038 189 G HN 1.855 nan 8.290 nan 0.000 0.561 190 A N -1.417 121.423 122.820 0.034 0.000 2.739 190 A HA -0.084 4.240 4.320 0.008 0.000 0.295 190 A C 1.029 178.703 177.584 0.150 0.000 1.477 190 A CA 2.226 54.311 52.037 0.080 0.000 0.931 190 A CB -2.270 16.794 19.000 0.107 0.000 0.959 190 A HN 2.459 nan 8.150 nan 0.000 0.555 191 W N -2.804 118.537 121.300 0.068 0.000 5.721 191 W HA -0.174 4.490 4.660 0.007 0.000 0.406 191 W C 0.473 177.002 176.519 0.016 0.000 1.576 191 W CA 1.030 58.409 57.345 0.058 0.000 0.977 191 W CB -1.404 28.072 29.460 0.027 0.000 2.771 191 W HN 0.862 nan 8.180 nan 0.000 1.435 192 R N 1.501 122.085 120.500 0.140 0.000 2.480 192 R HA 0.257 4.602 4.340 0.008 0.000 0.306 192 R C 1.123 177.451 176.300 0.046 0.000 0.958 192 R CA -0.723 55.393 56.100 0.027 0.000 0.861 192 R CB 0.925 31.122 30.300 -0.172 0.000 1.171 192 R HN 0.061 nan 8.270 nan 0.000 0.445 193 Q N 1.840 121.672 119.800 0.052 0.000 2.362 193 Q HA -0.006 4.339 4.340 0.008 0.000 0.210 193 Q C -0.097 175.867 176.000 -0.060 0.000 0.924 193 Q CA 0.350 56.170 55.803 0.028 0.000 0.982 193 Q CB -0.213 28.550 28.738 0.041 0.000 1.028 193 Q HN 0.503 nan 8.270 nan 0.000 0.482 194 T N -1.672 112.815 114.554 -0.110 0.000 2.883 194 T HA 0.451 4.806 4.350 0.008 0.000 0.296 194 T C -0.889 173.538 174.700 -0.455 0.000 1.117 194 T CA -0.650 61.323 62.100 -0.213 0.000 1.006 194 T CB 2.240 71.037 68.868 -0.119 0.000 1.191 194 T HN -0.019 nan 8.240 nan 0.000 0.508 195 V N 2.359 121.851 119.914 -0.703 0.000 2.546 195 V HA 0.790 4.915 4.120 0.008 0.000 0.284 195 V C 0.815 176.288 176.094 -1.035 0.000 1.050 195 V CA 0.899 62.435 62.300 -1.273 0.000 0.981 195 V CB 0.859 31.756 31.823 -1.543 0.000 0.990 195 V HN 1.187 nan 8.190 nan 0.000 0.474 196 G N 3.569 111.662 108.800 -1.178 0.000 2.576 196 G HA2 0.328 4.293 3.960 0.008 0.000 0.290 196 G HA3 0.328 4.293 3.960 0.008 0.000 0.290 196 G C -1.773 172.996 174.900 -0.218 0.000 1.442 196 G CA -0.628 43.993 45.100 -0.797 0.000 0.792 196 G HN 0.641 nan 8.290 nan 0.000 0.491 197 H N -0.039 119.027 119.070 -0.006 0.000 2.489 197 H HA 0.259 4.820 4.556 0.009 0.000 0.322 197 H C 1.320 176.789 175.328 0.235 0.000 1.091 197 H CA 0.147 56.348 56.048 0.255 0.000 1.291 197 H CB 1.359 31.264 29.762 0.239 0.000 1.436 197 H HN 0.819 nan 8.280 nan 0.000 0.480 198 H N 1.028 120.316 119.070 0.364 0.000 2.529 198 H HA 0.058 4.619 4.556 0.008 0.000 0.277 198 H C 0.446 176.089 175.328 0.525 0.000 0.999 198 H CA 0.622 56.926 56.048 0.427 0.000 1.256 198 H CB 0.460 30.408 29.762 0.310 0.000 1.402 198 H HN 0.287 nan 8.280 nan 0.000 0.566 199 S N -0.105 115.672 115.700 0.129 0.000 2.526 199 S HA 0.326 4.801 4.470 0.008 0.000 0.220 199 S C -2.935 171.661 174.600 -0.007 0.000 1.159 199 S CA -1.334 56.943 58.200 0.130 0.000 1.196 199 S CB 0.599 63.738 63.200 -0.100 0.000 1.225 199 S HN 0.143 nan 8.310 nan 0.000 0.432 200 P HA 0.194 nan 4.420 nan 0.000 0.275 200 P C 0.738 177.879 177.300 -0.264 0.000 1.228 200 P CA -0.570 62.391 63.100 -0.231 0.000 0.786 200 P CB 1.248 32.820 31.700 -0.214 0.000 0.927 201 L N 2.228 123.239 121.223 -0.353 0.000 2.127 201 L HA 0.260 4.605 4.340 0.008 0.000 0.203 201 L C 0.393 176.776 176.870 -0.812 0.000 1.080 201 L CA 1.649 56.107 54.840 -0.637 0.000 0.768 201 L CB -0.555 41.038 42.059 -0.775 0.000 0.924 201 L HN 0.197 nan 8.230 nan 0.000 0.444 202 F N -2.152 117.670 119.950 -0.213 0.000 2.594 202 F HA 0.579 5.110 4.527 0.008 0.000 0.335 202 F C 1.304 177.002 175.800 -0.169 0.000 1.058 202 F CA -0.402 57.497 58.000 -0.168 0.000 0.981 202 F CB 0.825 39.757 39.000 -0.113 0.000 1.289 202 F HN -0.154 nan 8.300 nan 0.000 0.490 203 A N 1.054 123.925 122.820 0.086 0.000 1.873 203 A HA 0.340 4.665 4.320 0.008 0.000 0.215 203 A C 1.183 178.728 177.584 -0.065 0.000 1.186 203 A CA 1.069 53.080 52.037 -0.043 0.000 0.616 203 A CB -1.342 17.634 19.000 -0.041 0.000 0.823 203 A HN 1.735 nan 8.150 nan 0.000 0.442 204 G N 0.281 109.068 108.800 -0.023 0.000 3.316 204 G HA2 -0.219 3.746 3.960 0.008 0.000 0.445 204 G HA3 -0.219 3.746 3.960 0.008 0.000 0.445 204 G C 0.106 174.969 174.900 -0.061 0.000 1.002 204 G CA 0.173 45.247 45.100 -0.044 0.000 0.818 204 G HN 1.063 nan 8.290 nan 0.000 0.404 205 N N 0.545 119.216 118.700 -0.047 0.000 2.661 205 N HA -0.147 4.597 4.740 0.008 0.000 0.196 205 N C 0.767 176.247 175.510 -0.050 0.000 1.129 205 N CA 1.057 54.078 53.050 -0.048 0.000 0.938 205 N CB 0.305 38.770 38.487 -0.037 0.000 0.966 205 N HN 0.677 nan 8.380 nan 0.000 0.450 206 E N 1.517 121.685 120.200 -0.053 0.000 4.126 206 E HA 0.067 4.422 4.350 0.008 0.000 0.314 206 E C -0.345 176.211 176.600 -0.074 0.000 1.438 206 E CA -0.363 56.006 56.400 -0.051 0.000 1.682 206 E CB 0.155 29.834 29.700 -0.036 0.000 1.454 206 E HN 0.130 nan 8.360 nan 0.000 0.810 207 D N 0.948 121.304 120.400 -0.073 0.000 2.668 207 D HA 0.068 4.713 4.640 0.008 0.000 0.285 207 D C -0.590 175.647 176.300 -0.105 0.000 1.492 207 D CA 0.542 54.493 54.000 -0.082 0.000 1.237 207 D CB -0.540 40.214 40.800 -0.077 0.000 1.153 207 D HN 0.283 nan 8.370 nan 0.000 0.571 208 A N 0.954 123.708 122.820 -0.110 0.000 2.413 208 A HA 0.601 4.926 4.320 0.008 0.000 0.307 208 A C 0.679 178.172 177.584 -0.151 0.000 1.087 208 A CA -0.545 51.409 52.037 -0.138 0.000 0.750 208 A CB 2.284 21.193 19.000 -0.153 0.000 1.296 208 A HN 0.227 nan 8.150 nan 0.000 0.423 209 S N 0.084 115.674 115.700 -0.182 0.000 2.391 209 S HA 0.172 4.647 4.470 0.008 0.000 0.275 209 S C 0.715 175.145 174.600 -0.284 0.000 1.032 209 S CA 0.781 58.857 58.200 -0.206 0.000 1.421 209 S CB -0.393 62.722 63.200 -0.142 0.000 1.176 209 S HN 0.810 nan 8.310 nan 0.000 0.615 213 F N -0.248 119.382 119.950 -0.532 0.000 2.789 213 F HA 0.403 4.935 4.527 0.008 0.000 0.320 213 F C 0.853 176.392 175.800 -0.435 0.000 1.079 213 F CA -0.034 57.472 58.000 -0.824 0.000 1.205 213 F CB 1.056 39.632 39.000 -0.705 0.000 1.046 213 F HN -0.221 nan 8.300 nan 0.000 0.586 214 S N 2.066 117.631 115.700 -0.225 0.000 3.983 214 S HA 0.258 4.733 4.470 0.008 0.000 0.194 214 S C -0.329 173.631 174.600 -1.067 0.000 1.464 214 S CA -0.330 57.609 58.200 -0.436 0.000 1.021 214 S CB -1.393 61.782 63.200 -0.042 0.000 1.424 214 S HN 0.528 nan 8.310 nan 0.000 0.473 215 N N -1.326 116.591 118.700 -1.306 0.000 2.591 215 N HA 0.608 5.353 4.740 0.008 0.000 0.263 215 N C 0.440 175.521 175.510 -0.714 0.000 1.308 215 N CA -0.752 51.695 53.050 -1.005 0.000 0.837 215 N CB 0.547 38.779 38.487 -0.424 0.000 1.548 215 N HN -0.069 nan 8.380 nan 0.000 0.493 216 A N 0.272 122.880 122.820 -0.353 0.000 1.902 216 A HA -0.221 4.103 4.320 0.008 0.000 0.217 216 A C 1.658 179.165 177.584 -0.128 0.000 1.181 216 A CA 2.244 54.230 52.037 -0.085 0.000 0.623 216 A CB -1.196 17.718 19.000 -0.144 0.000 0.818 216 A HN 0.927 nan 8.150 nan 0.000 0.443 217 D N -2.086 118.135 120.400 -0.299 0.000 2.123 217 D HA -0.238 4.407 4.640 0.008 0.000 0.196 217 D C 1.735 178.085 176.300 0.083 0.000 0.992 217 D CA 1.663 55.598 54.000 -0.108 0.000 0.833 217 D CB -0.278 40.464 40.800 -0.096 0.000 0.954 217 D HN 0.523 nan 8.370 nan 0.000 0.455 218 Y N 0.672 120.963 120.300 -0.014 0.000 2.114 218 Y HA -0.143 4.412 4.550 0.008 0.000 0.284 218 Y C 2.269 178.225 175.900 0.093 0.000 1.143 218 Y CA 2.010 60.139 58.100 0.049 0.000 1.135 218 Y CB -0.713 37.761 38.460 0.023 0.000 0.980 218 Y HN 0.065 nan 8.280 nan 0.000 0.499 219 A N -0.614 122.331 122.820 0.209 0.000 1.892 219 A HA -0.211 4.114 4.320 0.008 0.000 0.218 219 A C 2.354 180.011 177.584 0.121 0.000 1.188 219 A CA 2.267 54.434 52.037 0.217 0.000 0.631 219 A CB -1.417 17.777 19.000 0.324 0.000 0.822 219 A HN 0.357 nan 8.150 nan 0.000 0.447 220 V N -0.133 119.850 119.914 0.114 0.000 2.261 220 V HA -0.239 3.885 4.120 0.008 0.000 0.246 220 V C 2.829 178.951 176.094 0.046 0.000 1.047 220 V CA 2.399 64.763 62.300 0.107 0.000 1.015 220 V CB -0.895 31.050 31.823 0.203 0.000 0.642 220 V HN 0.591 nan 8.190 nan 0.000 0.446 221 S N -1.142 114.568 115.700 0.017 0.000 2.365 221 S HA -0.271 4.204 4.470 0.008 0.000 0.225 221 S C 1.889 176.442 174.600 -0.078 0.000 1.039 221 S CA 2.100 60.276 58.200 -0.040 0.000 1.033 221 S CB -0.523 62.630 63.200 -0.078 0.000 0.887 221 S HN 0.643 nan 8.310 nan 0.000 0.447 222 Y N 1.816 121.927 120.300 -0.316 0.000 2.181 222 Y HA -0.089 4.466 4.550 0.008 0.000 0.288 222 Y C 2.299 178.113 175.900 -0.144 0.000 1.146 222 Y CA 1.204 59.131 58.100 -0.289 0.000 1.164 222 Y CB -0.345 37.901 38.460 -0.358 0.000 0.982 222 Y HN 0.131 nan 8.280 nan 0.000 0.515 223 M N -0.600 118.955 119.600 -0.075 0.000 2.117 223 M HA -0.206 4.279 4.480 0.008 0.000 0.262 223 M C 2.250 178.470 176.300 -0.133 0.000 1.065 223 M CA 1.474 56.701 55.300 -0.121 0.000 1.114 223 M CB -1.252 31.324 32.600 -0.040 0.000 1.361 223 M HN 0.341 nan 8.290 nan 0.000 0.408 224 L N -0.743 120.426 121.223 -0.090 0.000 2.083 224 L HA -0.201 4.144 4.340 0.008 0.000 0.209 224 L C 2.746 179.551 176.870 -0.108 0.000 1.083 224 L CA 1.154 55.948 54.840 -0.077 0.000 0.752 224 L CB -0.720 41.312 42.059 -0.045 0.000 0.899 224 L HN 0.335 nan 8.230 nan 0.000 0.433 225 R N 0.965 121.378 120.500 -0.146 0.000 2.092 225 R HA -0.140 4.205 4.340 0.008 0.000 0.231 225 R C 2.102 178.277 176.300 -0.208 0.000 1.119 225 R CA 1.255 57.260 56.100 -0.159 0.000 0.970 225 R CB -0.211 29.992 30.300 -0.162 0.000 0.864 225 R HN 0.357 nan 8.270 nan 0.000 0.440 226 L N -0.253 120.785 121.223 -0.309 0.000 2.551 226 L HA 0.066 4.411 4.340 0.008 0.000 0.228 226 L C 1.218 177.988 176.870 -0.167 0.000 1.153 226 L CA 0.946 55.614 54.840 -0.287 0.000 0.851 226 L CB 0.111 41.936 42.059 -0.389 0.000 0.959 226 L HN 0.721 nan 8.230 nan 0.000 0.451 227 G N -0.820 107.901 108.800 -0.132 0.000 2.192 227 G HA2 -0.169 3.796 3.960 0.008 0.000 0.193 227 G HA3 -0.169 3.796 3.960 0.008 0.000 0.193 227 G C 0.288 175.143 174.900 -0.074 0.000 0.999 227 G CA -0.195 44.850 45.100 -0.090 0.000 0.659 227 G HN 0.401 nan 8.290 nan 0.000 0.503 228 A N 0.970 123.743 122.820 -0.077 0.000 2.409 228 A HA 0.709 5.033 4.320 0.008 0.000 0.267 228 A C -1.909 175.652 177.584 -0.038 0.000 1.127 228 A CA -0.901 51.104 52.037 -0.053 0.000 0.795 228 A CB 0.338 19.307 19.000 -0.051 0.000 1.061 228 A HN 0.126 nan 8.150 nan 0.000 0.502 229 P HA 0.288 nan 4.420 nan 0.000 0.275 229 P C 0.835 178.133 177.300 -0.004 0.000 1.227 229 P CA 0.193 63.282 63.100 -0.018 0.000 0.781 229 P CB 1.307 32.997 31.700 -0.017 0.000 0.906 230 A N 3.746 126.564 122.820 -0.004 0.000 1.940 230 A HA -0.233 4.092 4.320 0.008 0.000 0.219 230 A C 1.623 179.220 177.584 0.020 0.000 1.176 230 A CA 2.090 54.132 52.037 0.008 0.000 0.631 230 A CB -1.340 17.660 19.000 0.001 0.000 0.814 230 A HN 0.714 nan 8.150 nan 0.000 0.446 231 N N -0.734 117.973 118.700 0.011 0.000 2.571 231 N HA -0.056 4.689 4.740 0.008 0.000 0.189 231 N C 0.811 176.341 175.510 0.033 0.000 1.154 231 N CA 1.073 54.130 53.050 0.012 0.000 0.907 231 N CB -0.169 38.315 38.487 -0.006 0.000 0.977 231 N HN 0.552 nan 8.380 nan 0.000 0.449 232 K N -0.485 119.943 120.400 0.048 0.000 2.402 232 K HA 0.276 4.601 4.320 0.008 0.000 0.203 232 K C -0.144 176.523 176.600 0.113 0.000 1.077 232 K CA -0.211 56.129 56.287 0.088 0.000 1.051 232 K CB 0.923 33.463 32.500 0.067 0.000 0.907 232 K HN 0.143 nan 8.250 nan 0.000 0.554 233 L N 2.119 123.390 121.223 0.080 0.000 2.292 233 L HA 0.288 4.633 4.340 0.008 0.000 0.284 233 L C -0.584 176.344 176.870 0.097 0.000 1.065 233 L CA -0.653 54.239 54.840 0.087 0.000 0.806 233 L CB 1.566 43.660 42.059 0.059 0.000 1.175 233 L HN -0.235 nan 8.230 nan 0.000 0.431 234 V N 5.002 124.989 119.914 0.121 0.000 2.487 234 V HA 0.344 4.469 4.120 0.008 0.000 0.298 234 V C 0.016 176.191 176.094 0.135 0.000 1.028 234 V CA -0.480 61.886 62.300 0.110 0.000 0.860 234 V CB 2.010 33.884 31.823 0.085 0.000 0.991 234 V HN 0.726 nan 8.190 nan 0.000 0.427 235 M N 3.651 123.329 119.600 0.131 0.000 2.146 235 M HA 0.494 4.979 4.480 0.008 0.000 0.357 235 M C 0.707 177.118 176.300 0.185 0.000 1.261 235 M CA -0.202 55.187 55.300 0.148 0.000 1.106 235 M CB 0.791 33.480 32.600 0.148 0.000 1.612 235 M HN 0.839 nan 8.290 nan 0.000 0.470 236 G N 6.013 114.943 108.800 0.215 0.000 2.378 236 G HA2 0.470 4.435 3.960 0.008 0.000 0.255 236 G HA3 0.470 4.435 3.960 0.008 0.000 0.255 236 G C -0.713 174.420 174.900 0.389 0.000 1.270 236 G CA -0.457 44.859 45.100 0.359 0.000 0.876 236 G HN 0.779 nan 8.290 nan 0.000 0.521 237 I N 4.717 125.505 120.570 0.364 0.000 2.447 237 I HA 0.313 4.488 4.170 0.008 0.000 0.287 237 I C -2.122 174.073 176.117 0.130 0.000 1.023 237 I CA -2.277 59.152 61.300 0.215 0.000 1.083 237 I CB 3.252 41.324 38.000 0.120 0.000 1.245 237 I HN 0.346 nan 8.210 nan 0.000 0.434 238 P HA 0.198 nan 4.420 nan 0.000 0.284 238 P C -0.154 177.025 177.300 -0.201 0.000 1.258 238 P CA -0.282 62.617 63.100 -0.335 0.000 0.824 238 P CB 2.014 33.207 31.700 -0.845 0.000 1.038 239 T N 1.216 115.726 114.554 -0.072 0.000 3.132 239 T HA 0.335 4.689 4.350 0.008 0.000 0.274 239 T C -0.061 174.724 174.700 0.142 0.000 1.011 239 T CA -0.188 61.930 62.100 0.031 0.000 0.899 239 T CB -0.648 68.286 68.868 0.111 0.000 1.089 239 T HN 0.408 nan 8.240 nan 0.000 0.543 240 F N -0.987 119.010 119.950 0.078 0.000 2.654 240 F HA 0.922 5.453 4.527 0.008 0.000 0.334 240 F C 0.145 175.998 175.800 0.089 0.000 1.078 240 F CA -1.612 56.416 58.000 0.046 0.000 0.986 240 F CB 0.671 39.669 39.000 -0.003 0.000 1.362 240 F HN -0.109 nan 8.300 nan 0.000 0.498 241 G N 0.051 108.952 108.800 0.168 0.000 2.569 241 G HA2 0.656 4.621 3.960 0.008 0.000 0.300 241 G HA3 0.656 4.621 3.960 0.008 0.000 0.300 241 G C -1.770 173.096 174.900 -0.056 0.000 1.269 241 G CA -1.379 43.750 45.100 0.048 0.000 0.959 241 G HN 0.678 nan 8.290 nan 0.000 0.478 242 R N 0.109 120.455 120.500 -0.256 0.000 2.445 242 R HA 0.577 4.922 4.340 0.008 0.000 0.308 242 R C -0.259 175.864 176.300 -0.295 0.000 0.961 242 R CA -0.491 55.409 56.100 -0.333 0.000 0.862 242 R CB 1.918 31.943 30.300 -0.458 0.000 1.144 242 R HN 0.676 nan 8.270 nan 0.000 0.447 243 S N 2.065 117.511 115.700 -0.423 0.000 2.578 243 S HA 0.733 5.207 4.470 0.008 0.000 0.301 243 S C -0.638 173.636 174.600 -0.543 0.000 1.091 243 S CA -0.682 57.330 58.200 -0.313 0.000 1.032 243 S CB 1.235 64.292 63.200 -0.240 0.000 1.064 243 S HN 0.383 nan 8.310 nan 0.000 0.508 244 F N -0.347 119.681 119.950 0.130 0.000 2.588 244 F HA 0.483 5.014 4.527 0.007 0.000 0.310 244 F C 0.174 176.045 175.800 0.118 0.000 1.082 244 F CA -0.730 57.327 58.000 0.096 0.000 0.929 244 F CB 2.480 41.536 39.000 0.094 0.000 1.254 244 F HN 0.505 nan 8.300 nan 0.000 0.455 245 T N 3.864 118.577 114.554 0.266 0.000 2.733 245 T HA 0.498 4.853 4.350 0.008 0.000 0.294 245 T C -0.049 174.756 174.700 0.174 0.000 0.956 245 T CA -0.492 61.723 62.100 0.192 0.000 0.987 245 T CB 0.265 69.210 68.868 0.128 0.000 0.920 245 T HN 0.282 nan 8.240 nan 0.000 0.470 246 L N 2.271 123.594 121.223 0.166 0.000 2.439 246 L HA 0.345 4.690 4.340 0.008 0.000 0.269 246 L C 1.495 178.405 176.870 0.067 0.000 1.179 246 L CA -0.396 54.501 54.840 0.095 0.000 0.828 246 L CB 0.427 42.554 42.059 0.114 0.000 1.106 246 L HN 0.757 nan 8.230 nan 0.000 0.467 247 A N 1.401 124.238 122.820 0.029 0.000 2.195 247 A HA 0.195 4.520 4.320 0.008 0.000 0.210 247 A C 0.861 178.459 177.584 0.024 0.000 1.165 247 A CA 0.763 52.817 52.037 0.028 0.000 0.806 247 A CB -0.019 18.989 19.000 0.013 0.000 0.847 247 A HN 0.750 nan 8.150 nan 0.000 0.482 248 S N -1.881 113.832 115.700 0.022 0.000 2.819 248 S HA 0.392 4.866 4.470 0.008 0.000 0.299 248 S C 0.645 175.269 174.600 0.041 0.000 1.192 248 S CA 0.463 58.678 58.200 0.024 0.000 0.847 248 S CB 0.659 63.864 63.200 0.008 0.000 1.224 248 S HN 0.604 nan 8.310 nan 0.000 0.537 249 S N -0.590 115.135 115.700 0.041 0.000 2.593 249 S HA 0.187 4.662 4.470 0.008 0.000 0.217 249 S C 0.454 175.091 174.600 0.063 0.000 0.966 249 S CA -0.097 58.138 58.200 0.058 0.000 0.914 249 S CB -0.648 62.583 63.200 0.051 0.000 0.776 249 S HN 0.764 nan 8.310 nan 0.000 0.523 250 K N 1.356 121.779 120.400 0.038 0.000 2.322 250 K HA 0.243 4.568 4.320 0.008 0.000 0.283 250 K C 0.109 176.733 176.600 0.041 0.000 1.042 250 K CA 0.214 56.518 56.287 0.029 0.000 0.958 250 K CB 0.519 33.015 32.500 -0.007 0.000 0.984 250 K HN 0.036 nan 8.250 nan 0.000 0.473 251 T N 2.484 117.091 114.554 0.088 0.000 2.969 251 T HA -0.005 4.350 4.350 0.008 0.000 0.250 251 T C -0.444 174.354 174.700 0.164 0.000 1.021 251 T CA 0.119 62.336 62.100 0.195 0.000 1.003 251 T CB -0.085 68.964 68.868 0.302 0.000 1.040 251 T HN 0.826 nan 8.240 nan 0.000 0.492 252 D N 1.455 121.894 120.400 0.065 0.000 2.393 252 D HA 0.276 4.921 4.640 0.008 0.000 0.246 252 D C 0.080 176.360 176.300 -0.033 0.000 1.275 252 D CA -0.699 53.332 54.000 0.051 0.000 0.979 252 D CB 0.086 40.914 40.800 0.046 0.000 1.101 252 D HN -0.055 nan 8.370 nan 0.000 0.505 253 V N -0.009 119.926 119.914 0.035 0.000 2.752 253 V HA 0.261 4.386 4.120 0.008 0.000 0.306 253 V C 1.851 177.877 176.094 -0.112 0.000 1.099 253 V CA 1.026 63.314 62.300 -0.020 0.000 1.240 253 V CB -0.335 31.515 31.823 0.044 0.000 0.887 253 V HN 1.030 nan 8.190 nan 0.000 0.499 254 G N 2.665 111.349 108.800 -0.193 0.000 2.184 254 G HA2 -0.128 3.837 3.960 0.008 0.000 0.264 254 G HA3 -0.128 3.837 3.960 0.008 0.000 0.264 254 G C 0.525 175.307 174.900 -0.197 0.000 0.975 254 G CA 0.221 45.216 45.100 -0.175 0.000 0.642 254 G HN 1.902 nan 8.290 nan 0.000 0.536 255 A N 1.081 123.755 122.820 -0.244 0.000 2.587 255 A HA 0.499 4.824 4.320 0.008 0.000 0.233 255 A C -1.126 176.311 177.584 -0.244 0.000 1.049 255 A CA 0.421 52.323 52.037 -0.225 0.000 0.754 255 A CB 0.020 18.861 19.000 -0.266 0.000 0.977 255 A HN 0.297 nan 8.150 nan 0.000 0.509 256 P HA 0.360 nan 4.420 nan 0.000 0.271 256 P C -0.726 176.495 177.300 -0.133 0.000 1.218 256 P CA -0.152 62.875 63.100 -0.121 0.000 0.780 256 P CB 0.822 32.485 31.700 -0.062 0.000 0.901 257 V N 1.413 121.264 119.914 -0.104 0.000 2.789 257 V HA 0.273 4.398 4.120 0.008 0.000 0.311 257 V C 1.118 177.231 176.094 0.032 0.000 1.073 257 V CA 0.016 62.282 62.300 -0.057 0.000 0.921 257 V CB 1.923 33.661 31.823 -0.141 0.000 1.009 257 V HN 0.648 nan 8.190 nan 0.000 0.426 258 S N 2.745 118.490 115.700 0.075 0.000 2.483 258 S HA 0.480 4.955 4.470 0.008 0.000 0.221 258 S C 0.562 175.243 174.600 0.136 0.000 1.030 258 S CA 0.837 59.093 58.200 0.094 0.000 0.925 258 S CB 0.284 63.533 63.200 0.083 0.000 0.795 258 S HN 1.560 nan 8.310 nan 0.000 0.511 259 G N 0.466 109.358 108.800 0.154 0.000 2.321 259 G HA2 0.435 4.400 3.960 0.008 0.000 0.296 259 G HA3 0.435 4.400 3.960 0.008 0.000 0.296 259 G C -3.494 171.455 174.900 0.083 0.000 1.287 259 G CA -0.736 44.451 45.100 0.145 0.000 0.846 259 G HN 0.144 nan 8.290 nan 0.000 0.508 260 P HA 0.409 nan 4.420 nan 0.000 0.273 260 P C 0.691 177.932 177.300 -0.099 0.000 1.250 260 P CA 0.270 63.237 63.100 -0.221 0.000 0.793 260 P CB 0.476 31.959 31.700 -0.361 0.000 1.011 261 G N -0.329 108.377 108.800 -0.156 0.000 2.572 261 G HA2 0.299 4.264 3.960 0.008 0.000 0.261 261 G HA3 0.299 4.264 3.960 0.008 0.000 0.261 261 G C -0.409 174.460 174.900 -0.053 0.000 1.197 261 G CA -0.491 44.572 45.100 -0.062 0.000 0.870 261 G HN 0.366 nan 8.290 nan 0.000 0.548 262 V N 2.621 122.534 119.914 -0.002 0.000 2.673 262 V HA 0.058 4.183 4.120 0.008 0.000 0.303 262 V C -1.383 174.701 176.094 -0.017 0.000 1.046 262 V CA -0.600 61.705 62.300 0.009 0.000 1.126 262 V CB 1.022 32.874 31.823 0.048 0.000 0.934 262 V HN 0.572 nan 8.190 nan 0.000 0.487 263 P HA 0.124 nan 4.420 nan 0.000 0.267 263 P C 0.154 177.446 177.300 -0.013 0.000 1.201 263 P CA 0.255 63.341 63.100 -0.023 0.000 0.775 263 P CB 0.381 32.075 31.700 -0.009 0.000 0.854 264 G N 1.145 109.935 108.800 -0.017 0.000 2.507 264 G HA2 0.104 4.069 3.960 0.008 0.000 0.271 264 G HA3 0.104 4.069 3.960 0.008 0.000 0.271 264 G C 0.807 175.712 174.900 0.009 0.000 1.189 264 G CA -0.498 44.604 45.100 0.003 0.000 0.859 264 G HN 0.395 nan 8.290 nan 0.000 0.542 265 R N 0.353 120.840 120.500 -0.023 0.000 2.105 265 R HA -0.077 4.268 4.340 0.008 0.000 0.239 265 R C 1.693 177.841 176.300 -0.253 0.000 1.135 265 R CA 1.687 57.671 56.100 -0.194 0.000 0.967 265 R CB -0.135 29.937 30.300 -0.379 0.000 0.861 265 R HN 0.645 nan 8.270 nan 0.000 0.442 266 F N -1.709 118.311 119.950 0.117 0.000 2.383 266 F HA 0.009 4.542 4.527 0.010 0.000 0.287 266 F C 2.560 178.442 175.800 0.137 0.000 1.069 266 F CA 0.907 59.005 58.000 0.165 0.000 1.402 266 F CB -0.233 38.941 39.000 0.290 0.000 1.116 266 F HN 0.018 nan 8.300 nan 0.000 0.549 267 T N -2.587 112.123 114.554 0.259 0.000 3.043 267 T HA 0.010 4.364 4.350 0.008 0.000 0.263 267 T C 0.942 175.710 174.700 0.114 0.000 1.094 267 T CA 0.247 62.444 62.100 0.162 0.000 1.127 267 T CB -0.417 68.488 68.868 0.061 0.000 0.905 267 T HN 0.161 nan 8.240 nan 0.000 0.490 268 K N 1.166 121.612 120.400 0.077 0.000 3.035 268 K HA -0.188 4.137 4.320 0.008 0.000 0.262 268 K C -0.242 176.371 176.600 0.022 0.000 1.024 268 K CA 0.756 57.071 56.287 0.046 0.000 0.748 268 K CB -1.400 31.139 32.500 0.064 0.000 1.247 268 K HN 0.726 nan 8.250 nan 0.000 0.482 269 E N 1.177 121.374 120.200 -0.004 0.000 2.218 269 E HA 0.193 4.548 4.350 0.008 0.000 0.263 269 E C -0.950 175.606 176.600 -0.073 0.000 0.879 269 E CA -0.816 55.562 56.400 -0.037 0.000 0.762 269 E CB 1.059 30.729 29.700 -0.051 0.000 1.166 269 E HN 0.044 nan 8.360 nan 0.000 0.415 270 K N 1.769 122.127 120.400 -0.071 0.000 2.489 270 K HA 0.146 4.471 4.320 0.008 0.000 0.278 270 K C 0.855 177.347 176.600 -0.180 0.000 1.000 270 K CA 1.244 57.471 56.287 -0.100 0.000 1.012 270 K CB 0.499 32.956 32.500 -0.071 0.000 0.903 270 K HN 0.865 nan 8.250 nan 0.000 0.485 271 G N 2.073 110.738 108.800 -0.226 0.000 2.225 271 G HA2 -0.215 3.750 3.960 0.008 0.000 0.254 271 G HA3 -0.215 3.750 3.960 0.008 0.000 0.254 271 G C 0.070 174.786 174.900 -0.306 0.000 0.988 271 G CA -0.211 44.686 45.100 -0.338 0.000 0.625 271 G HN 0.464 nan 8.290 nan 0.000 0.527 272 I N 0.546 120.984 120.570 -0.219 0.000 2.689 272 I HA 0.711 4.886 4.170 0.008 0.000 0.299 272 I C -0.006 176.031 176.117 -0.133 0.000 1.059 272 I CA -0.932 60.266 61.300 -0.171 0.000 1.055 272 I CB 1.792 39.677 38.000 -0.191 0.000 1.243 272 I HN 0.029 nan 8.210 nan 0.000 0.425 273 L N 3.077 124.241 121.223 -0.097 0.000 2.455 273 L HA 0.625 4.970 4.340 0.008 0.000 0.264 273 L C 0.052 176.855 176.870 -0.110 0.000 0.968 273 L CA -0.717 54.041 54.840 -0.137 0.000 0.827 273 L CB 2.234 44.169 42.059 -0.207 0.000 1.317 273 L HN 0.724 nan 8.230 nan 0.000 0.407 274 A N 1.077 123.738 122.820 -0.265 0.000 2.366 274 A HA 0.134 4.459 4.320 0.008 0.000 0.249 274 A C 0.372 177.767 177.584 -0.315 0.000 1.084 274 A CA 0.130 51.948 52.037 -0.365 0.000 0.794 274 A CB 0.117 18.526 19.000 -0.984 0.000 1.034 274 A HN 0.769 nan 8.150 nan 0.000 0.491 275 Y N 1.385 121.543 120.300 -0.237 0.000 2.274 275 Y HA -0.296 4.259 4.550 0.009 0.000 0.290 275 Y C 1.944 177.746 175.900 -0.163 0.000 1.145 275 Y CA 2.678 60.702 58.100 -0.127 0.000 1.203 275 Y CB -0.612 37.852 38.460 0.007 0.000 0.984 275 Y HN 0.820 nan 8.280 nan 0.000 0.533 276 Y N -1.207 118.929 120.300 -0.274 0.000 2.352 276 Y HA 0.006 4.560 4.550 0.008 0.000 0.292 276 Y C 1.820 177.424 175.900 -0.494 0.000 1.136 276 Y CA 1.124 58.906 58.100 -0.530 0.000 1.227 276 Y CB -1.137 36.796 38.460 -0.878 0.000 0.991 276 Y HN 0.140 nan 8.280 nan 0.000 0.545 277 E N 0.722 120.605 120.200 -0.528 0.000 2.158 277 E HA -0.027 4.327 4.350 0.008 0.000 0.191 277 E C 2.006 178.516 176.600 -0.150 0.000 0.982 277 E CA 1.001 57.274 56.400 -0.210 0.000 0.823 277 E CB -0.129 29.440 29.700 -0.218 0.000 0.766 277 E HN 0.546 nan 8.360 nan 0.000 0.468 278 I N 0.600 120.995 120.570 -0.292 0.000 2.315 278 I HA -0.284 3.891 4.170 0.008 0.000 0.248 278 I C 2.186 178.118 176.117 -0.308 0.000 1.117 278 I CA 0.512 61.618 61.300 -0.323 0.000 1.404 278 I CB -0.136 37.607 38.000 -0.428 0.000 1.071 278 I HN 0.235 nan 8.210 nan 0.000 0.419 279 c N 0.401 118.757 118.600 -0.408 0.000 2.422 279 c HA -0.192 4.383 4.570 0.008 0.000 0.279 279 c C 2.513 176.500 174.090 -0.172 0.000 1.305 279 c CA 1.294 57.423 56.329 -0.334 0.000 1.757 279 c CB -0.966 41.365 42.510 -0.299 0.000 1.962 279 c HN 0.554 nan 8.230 nan 0.000 0.499 280 D N -0.359 120.053 120.400 0.021 0.000 2.120 280 D HA -0.117 4.528 4.640 0.008 0.000 0.202 280 D C 1.829 178.205 176.300 0.126 0.000 0.972 280 D CA 0.795 54.913 54.000 0.196 0.000 0.837 280 D CB -0.397 40.577 40.800 0.291 0.000 0.989 280 D HN 0.460 nan 8.370 nan 0.000 0.469 281 F N 0.331 120.233 119.950 -0.080 0.000 2.250 281 F HA -0.141 4.390 4.527 0.007 0.000 0.301 281 F C 1.723 177.430 175.800 -0.155 0.000 1.077 281 F CA 0.736 58.676 58.000 -0.100 0.000 1.348 281 F CB 0.008 38.923 39.000 -0.142 0.000 1.040 281 F HN 0.006 nan 8.300 nan 0.000 0.509 282 L N 0.259 121.416 121.223 -0.110 0.000 2.201 282 L HA -0.155 4.190 4.340 0.008 0.000 0.212 282 L C 0.772 177.461 176.870 -0.302 0.000 1.105 282 L CA 1.093 55.791 54.840 -0.237 0.000 0.775 282 L CB -1.475 40.409 42.059 -0.291 0.000 0.913 282 L HN 0.077 nan 8.230 nan 0.000 0.440 283 H N 0.122 119.118 119.070 -0.123 0.000 3.082 283 H HA 0.323 4.884 4.556 0.008 0.000 0.275 283 H C 1.410 176.639 175.328 -0.165 0.000 1.032 283 H CA 0.780 56.761 56.048 -0.111 0.000 1.477 283 H CB -0.005 29.714 29.762 -0.073 0.000 1.520 283 H HN 0.310 nan 8.280 nan 0.000 0.521 284 G N 2.165 110.930 108.800 -0.058 0.000 2.176 284 G HA2 -0.199 3.765 3.960 0.008 0.000 0.232 284 G HA3 -0.199 3.765 3.960 0.008 0.000 0.232 284 G C 0.398 175.193 174.900 -0.176 0.000 0.986 284 G CA -0.003 45.035 45.100 -0.104 0.000 0.643 284 G HN 0.898 nan 8.290 nan 0.000 0.522 285 A N -0.252 122.430 122.820 -0.231 0.000 2.281 285 A HA 0.857 5.182 4.320 0.008 0.000 0.329 285 A C 0.360 177.851 177.584 -0.155 0.000 1.122 285 A CA 0.497 52.390 52.037 -0.240 0.000 0.850 285 A CB 0.946 19.742 19.000 -0.340 0.000 1.207 285 A HN 0.694 nan 8.150 nan 0.000 0.495 286 T N 1.902 116.379 114.554 -0.128 0.000 2.767 286 T HA 0.529 4.884 4.350 0.008 0.000 0.288 286 T C 0.271 174.746 174.700 -0.374 0.000 0.963 286 T CA -0.024 61.946 62.100 -0.216 0.000 1.019 286 T CB 0.677 69.466 68.868 -0.131 0.000 0.923 286 T HN 0.850 nan 8.240 nan 0.000 0.468 287 T N 1.460 115.737 114.554 -0.462 0.000 2.859 287 T HA 0.599 4.954 4.350 0.008 0.000 0.281 287 T C -0.645 173.586 174.700 -0.782 0.000 1.005 287 T CA -0.907 60.915 62.100 -0.464 0.000 1.025 287 T CB 1.063 69.815 68.868 -0.194 0.000 0.977 287 T HN 0.600 nan 8.240 nan 0.000 0.458 288 H N 1.066 119.807 119.070 -0.548 0.000 2.908 288 H HA 0.706 5.267 4.556 0.007 0.000 0.350 288 H C -0.590 174.374 175.328 -0.606 0.000 1.217 288 H CA -0.966 54.683 56.048 -0.665 0.000 1.168 288 H CB 2.346 31.408 29.762 -1.166 0.000 1.891 288 H HN 0.635 nan 8.280 nan 0.000 0.566 289 R N 0.734 121.086 120.500 -0.247 0.000 2.584 289 R HA 0.280 4.625 4.340 0.008 0.000 0.276 289 R C -1.580 174.707 176.300 -0.022 0.000 1.046 289 R CA -0.658 55.357 56.100 -0.141 0.000 0.906 289 R CB 1.427 31.687 30.300 -0.067 0.000 1.215 289 R HN 0.237 nan 8.270 nan 0.000 0.449 290 F N 4.339 124.404 119.950 0.192 0.000 2.444 290 F HA 0.284 4.815 4.527 0.008 0.000 0.360 290 F C 1.591 177.435 175.800 0.074 0.000 1.106 290 F CA -0.300 57.792 58.000 0.153 0.000 1.170 290 F CB 1.077 40.150 39.000 0.121 0.000 1.113 290 F HN 0.473 nan 8.300 nan 0.000 0.521 291 R N 1.124 121.763 120.500 0.233 0.000 2.075 291 R HA -0.116 4.229 4.340 0.008 0.000 0.232 291 R C 1.143 177.516 176.300 0.121 0.000 1.126 291 R CA 1.367 57.548 56.100 0.134 0.000 0.963 291 R CB -0.146 30.210 30.300 0.094 0.000 0.858 291 R HN 0.523 nan 8.270 nan 0.000 0.435 292 D N 1.111 121.587 120.400 0.126 0.000 2.097 292 D HA -0.122 4.522 4.640 0.008 0.000 0.197 292 D C 1.927 178.297 176.300 0.117 0.000 0.984 292 D CA 1.304 55.349 54.000 0.075 0.000 0.826 292 D CB -0.036 40.785 40.800 0.035 0.000 0.973 292 D HN 0.297 nan 8.370 nan 0.000 0.460 293 Q N -0.079 119.783 119.800 0.104 0.000 2.378 293 Q HA 0.042 4.386 4.340 0.008 0.000 0.205 293 Q C 0.044 176.077 176.000 0.056 0.000 0.954 293 Q CA 0.147 55.979 55.803 0.048 0.000 0.901 293 Q CB 0.229 28.905 28.738 -0.103 0.000 0.981 293 Q HN 0.239 nan 8.270 nan 0.000 0.483 294 Q N -0.723 119.145 119.800 0.114 0.000 2.487 294 Q HA -0.142 4.203 4.340 0.008 0.000 0.279 294 Q C -1.126 174.855 176.000 -0.032 0.000 1.228 294 Q CA 0.494 56.337 55.803 0.068 0.000 0.873 294 Q CB -2.182 26.622 28.738 0.111 0.000 1.260 294 Q HN 0.294 nan 8.270 nan 0.000 0.471 295 V N -3.675 116.218 119.914 -0.035 0.000 2.925 295 V HA 0.866 4.991 4.120 0.008 0.000 0.311 295 V C -2.507 173.563 176.094 -0.041 0.000 1.104 295 V CA -2.213 59.979 62.300 -0.179 0.000 0.954 295 V CB 2.276 33.705 31.823 -0.656 0.000 1.022 295 V HN -0.054 nan 8.190 nan 0.000 0.427 296 P HA 0.606 nan 4.420 nan 0.000 0.283 296 P C -1.846 175.387 177.300 -0.111 0.000 1.278 296 P CA -0.293 62.659 63.100 -0.246 0.000 0.834 296 P CB 1.585 32.976 31.700 -0.514 0.000 1.150 297 Y N -2.593 117.596 120.300 -0.185 0.000 2.624 297 Y HA 0.805 5.359 4.550 0.007 0.000 0.334 297 Y C -2.026 173.853 175.900 -0.034 0.000 1.155 297 Y CA -1.427 56.571 58.100 -0.170 0.000 1.046 297 Y CB 0.603 38.718 38.460 -0.576 0.000 1.316 297 Y HN 0.679 nan 8.280 nan 0.000 0.457 298 A N 1.002 123.795 122.820 -0.045 0.000 2.556 298 A HA 0.927 5.252 4.320 0.008 0.000 0.294 298 A C -1.309 176.312 177.584 0.062 0.000 1.091 298 A CA -0.584 51.447 52.037 -0.009 0.000 0.704 298 A CB 1.656 20.715 19.000 0.098 0.000 1.300 298 A HN 1.020 nan 8.150 nan 0.000 0.406 299 T N 0.515 115.177 114.554 0.180 0.000 2.909 299 T HA 0.726 5.081 4.350 0.008 0.000 0.299 299 T C -0.872 173.932 174.700 0.173 0.000 1.073 299 T CA -0.764 61.508 62.100 0.287 0.000 0.999 299 T CB 1.838 70.919 68.868 0.355 0.000 1.098 299 T HN 0.688 nan 8.240 nan 0.000 0.477 300 K N 1.090 121.602 120.400 0.186 0.000 2.588 300 K HA 0.504 4.829 4.320 0.008 0.000 0.250 300 K C 0.700 177.348 176.600 0.079 0.000 0.972 300 K CA 0.142 56.404 56.287 -0.042 0.000 0.821 300 K CB 1.282 33.476 32.500 -0.510 0.000 1.249 300 K HN 1.003 nan 8.250 nan 0.000 0.442 301 G N 3.837 112.673 108.800 0.060 0.000 2.629 301 G HA2 -0.402 3.562 3.960 0.008 0.000 0.313 301 G HA3 -0.402 3.562 3.960 0.008 0.000 0.313 301 G C 0.123 175.105 174.900 0.136 0.000 1.217 301 G CA 0.747 45.897 45.100 0.084 0.000 0.994 301 G HN 0.827 nan 8.290 nan 0.000 0.549 302 N N 1.067 119.856 118.700 0.148 0.000 2.273 302 N HA 0.202 4.947 4.740 0.008 0.000 0.231 302 N C 0.097 175.746 175.510 0.231 0.000 1.134 302 N CA 0.311 53.463 53.050 0.170 0.000 0.856 302 N CB 0.551 39.114 38.487 0.126 0.000 1.068 302 N HN 0.570 nan 8.380 nan 0.000 0.510 303 Q N 0.321 120.295 119.800 0.290 0.000 2.293 303 Q HA 0.272 4.617 4.340 0.008 0.000 0.261 303 Q C -1.462 174.822 176.000 0.473 0.000 0.960 303 Q CA -0.236 55.783 55.803 0.359 0.000 0.882 303 Q CB 1.865 30.849 28.738 0.410 0.000 1.275 303 Q HN 0.440 nan 8.270 nan 0.000 0.445 304 W N 3.165 124.604 121.300 0.232 0.000 2.619 304 W HA 0.541 5.205 4.660 0.006 0.000 0.327 304 W C -1.372 175.266 176.519 0.198 0.000 1.027 304 W CA -0.538 56.965 57.345 0.265 0.000 1.233 304 W CB 1.216 30.827 29.460 0.252 0.000 1.370 304 W HN 0.275 nan 8.180 nan 0.000 0.453 305 V N 5.617 125.419 119.914 -0.187 0.000 2.487 305 V HA 0.717 4.842 4.120 0.008 0.000 0.298 305 V C 0.000 175.945 176.094 -0.248 0.000 1.028 305 V CA -1.009 61.162 62.300 -0.216 0.000 0.860 305 V CB 1.186 32.713 31.823 -0.492 0.000 0.991 305 V HN 0.658 nan 8.190 nan 0.000 0.427 306 A N 5.589 128.390 122.820 -0.031 0.000 2.260 306 A HA 0.881 5.205 4.320 0.008 0.000 0.308 306 A C -0.813 176.853 177.584 0.137 0.000 1.254 306 A CA -0.287 51.714 52.037 -0.060 0.000 0.874 306 A CB 0.340 19.340 19.000 -0.001 0.000 1.153 306 A HN 1.162 nan 8.150 nan 0.000 0.527 307 Y N -0.278 120.046 120.300 0.040 0.000 2.829 307 Y HA 0.753 5.308 4.550 0.008 0.000 0.322 307 Y C -1.224 174.816 175.900 0.233 0.000 1.357 307 Y CA -1.780 56.408 58.100 0.146 0.000 1.081 307 Y CB 0.878 39.389 38.460 0.085 0.000 1.339 307 Y HN 0.449 nan 8.280 nan 0.000 0.469 308 D N 1.176 121.631 120.400 0.092 0.000 2.498 308 D HA 0.295 4.940 4.640 0.008 0.000 0.247 308 D C -1.483 174.812 176.300 -0.009 0.000 1.070 308 D CA -0.233 53.724 54.000 -0.073 0.000 0.842 308 D CB 2.352 43.112 40.800 -0.068 0.000 1.361 308 D HN 0.713 nan 8.370 nan 0.000 0.484 309 D N -0.156 120.202 120.400 -0.070 0.000 2.621 309 D HA 0.109 4.754 4.640 0.008 0.000 0.255 309 D C 0.941 177.212 176.300 -0.048 0.000 1.122 309 D CA -0.449 53.577 54.000 0.042 0.000 1.096 309 D CB 0.734 41.653 40.800 0.198 0.000 1.282 309 D HN 0.132 nan 8.370 nan 0.000 0.619 310 Q N -0.717 119.081 119.800 -0.003 0.000 2.135 310 Q HA -0.229 4.116 4.340 0.008 0.000 0.204 310 Q C 1.654 177.649 176.000 -0.008 0.000 0.981 310 Q CA 2.015 57.812 55.803 -0.011 0.000 0.856 310 Q CB -0.093 28.667 28.738 0.037 0.000 0.902 310 Q HN 0.718 nan 8.270 nan 0.000 0.425 311 E N 0.593 120.794 120.200 0.002 0.000 2.072 311 E HA -0.168 4.186 4.350 0.008 0.000 0.191 311 E C 1.994 178.581 176.600 -0.021 0.000 0.985 311 E CA 1.642 58.040 56.400 -0.003 0.000 0.801 311 E CB -0.068 29.633 29.700 0.002 0.000 0.750 311 E HN 0.285 nan 8.360 nan 0.000 0.452 312 S N -0.333 115.338 115.700 -0.048 0.000 2.406 312 S HA -0.071 4.404 4.470 0.008 0.000 0.228 312 S C 2.127 176.691 174.600 -0.060 0.000 1.020 312 S CA 0.906 59.066 58.200 -0.066 0.000 0.965 312 S CB -0.297 62.835 63.200 -0.113 0.000 0.798 312 S HN 0.166 nan 8.310 nan 0.000 0.488 313 V N 1.956 121.836 119.914 -0.057 0.000 2.427 313 V HA -0.077 4.048 4.120 0.008 0.000 0.248 313 V C 2.642 178.722 176.094 -0.024 0.000 1.051 313 V CA 1.819 64.092 62.300 -0.045 0.000 1.048 313 V CB -0.540 31.246 31.823 -0.062 0.000 0.666 313 V HN 0.493 nan 8.190 nan 0.000 0.456 314 K N -0.068 120.321 120.400 -0.018 0.000 2.097 314 K HA -0.162 4.163 4.320 0.008 0.000 0.205 314 K C 2.123 178.725 176.600 0.003 0.000 1.050 314 K CA 1.431 57.714 56.287 -0.007 0.000 0.938 314 K CB -0.295 32.205 32.500 0.000 0.000 0.718 314 K HN 0.472 nan 8.250 nan 0.000 0.442 315 N N 1.309 120.012 118.700 0.005 0.000 2.120 315 N HA -0.178 4.567 4.740 0.008 0.000 0.188 315 N C 1.421 176.950 175.510 0.033 0.000 1.024 315 N CA 1.279 54.345 53.050 0.027 0.000 0.852 315 N CB 0.166 38.663 38.487 0.017 0.000 1.003 315 N HN 0.134 nan 8.380 nan 0.000 0.424 316 K N 0.368 120.764 120.400 -0.007 0.000 2.097 316 K HA -0.009 4.315 4.320 0.008 0.000 0.205 316 K C 2.091 178.729 176.600 0.064 0.000 1.050 316 K CA 1.047 57.333 56.287 -0.002 0.000 0.938 316 K CB -0.067 32.412 32.500 -0.035 0.000 0.718 316 K HN 0.185 nan 8.250 nan 0.000 0.442 317 A N 1.435 124.267 122.820 0.021 0.000 1.930 317 A HA -0.143 4.182 4.320 0.008 0.000 0.217 317 A C 2.011 179.573 177.584 -0.037 0.000 1.175 317 A CA 1.169 53.195 52.037 -0.018 0.000 0.627 317 A CB -0.288 18.685 19.000 -0.045 0.000 0.815 317 A HN 0.176 nan 8.150 nan 0.000 0.443 318 R N -2.192 118.311 120.500 0.005 0.000 2.075 318 R HA -0.123 4.222 4.340 0.008 0.000 0.232 318 R C 2.149 178.471 176.300 0.036 0.000 1.126 318 R CA 1.597 57.701 56.100 0.006 0.000 0.963 318 R CB -0.502 29.822 30.300 0.040 0.000 0.858 318 R HN 0.712 nan 8.270 nan 0.000 0.435 319 Y N 2.308 122.595 120.300 -0.021 0.000 2.128 319 Y HA -0.222 4.333 4.550 0.008 0.000 0.284 319 Y C 2.084 177.977 175.900 -0.012 0.000 1.154 319 Y CA 1.683 59.780 58.100 -0.004 0.000 1.149 319 Y CB -0.246 38.182 38.460 -0.053 0.000 0.976 319 Y HN 0.035 nan 8.280 nan 0.000 0.505 320 L N -0.113 121.128 121.223 0.030 0.000 2.141 320 L HA -0.130 4.215 4.340 0.008 0.000 0.209 320 L C 1.892 178.702 176.870 -0.100 0.000 1.094 320 L CA 1.860 56.672 54.840 -0.046 0.000 0.763 320 L CB -0.784 41.316 42.059 0.068 0.000 0.908 320 L HN 0.244 nan 8.230 nan 0.000 0.437 321 K N 0.460 120.779 120.400 -0.135 0.000 2.057 321 K HA -0.104 4.221 4.320 0.008 0.000 0.206 321 K C 1.848 178.424 176.600 -0.041 0.000 1.050 321 K CA 1.389 57.605 56.287 -0.119 0.000 0.935 321 K CB -0.130 32.243 32.500 -0.212 0.000 0.715 321 K HN 0.428 nan 8.250 nan 0.000 0.439 322 N N 0.700 119.337 118.700 -0.104 0.000 2.289 322 N HA -0.107 4.637 4.740 0.008 0.000 0.184 322 N C 1.387 176.808 175.510 -0.149 0.000 1.016 322 N CA 0.853 53.838 53.050 -0.107 0.000 0.872 322 N CB 0.044 38.465 38.487 -0.110 0.000 0.973 322 N HN 0.070 nan 8.380 nan 0.000 0.433 323 R N 0.899 121.257 120.500 -0.237 0.000 2.317 323 R HA 0.145 4.490 4.340 0.008 0.000 0.208 323 R C 0.028 176.285 176.300 -0.071 0.000 0.914 323 R CA -0.052 55.928 56.100 -0.201 0.000 1.060 323 R CB -0.188 29.928 30.300 -0.306 0.000 1.015 323 R HN 0.337 nan 8.270 nan 0.000 0.498 324 Q N 0.593 120.386 119.800 -0.011 0.000 2.468 324 Q HA -0.174 4.171 4.340 0.008 0.000 0.289 324 Q C -0.527 175.520 176.000 0.077 0.000 1.299 324 Q CA 0.392 56.233 55.803 0.064 0.000 0.838 324 Q CB -1.801 26.951 28.738 0.024 0.000 1.195 324 Q HN 0.294 nan 8.270 nan 0.000 0.456 325 L N -1.145 120.136 121.223 0.097 0.000 2.475 325 L HA 0.335 4.680 4.340 0.008 0.000 0.253 325 L C 1.693 178.659 176.870 0.159 0.000 1.198 325 L CA 0.433 55.331 54.840 0.096 0.000 0.814 325 L CB 0.146 42.254 42.059 0.081 0.000 1.134 325 L HN 0.307 nan 8.230 nan 0.000 0.478 326 A N 0.484 123.367 122.820 0.104 0.000 2.015 326 A HA 0.312 4.637 4.320 0.008 0.000 0.219 326 A C 0.936 178.616 177.584 0.161 0.000 1.163 326 A CA 1.410 53.494 52.037 0.079 0.000 0.646 326 A CB -0.360 18.655 19.000 0.025 0.000 0.806 326 A HN 0.982 nan 8.150 nan 0.000 0.448 327 G N -2.995 105.902 108.800 0.162 0.000 2.367 327 G HA2 0.577 4.542 3.960 0.008 0.000 0.272 327 G HA3 0.577 4.542 3.960 0.008 0.000 0.272 327 G C -0.983 173.958 174.900 0.069 0.000 1.271 327 G CA -0.073 45.113 45.100 0.144 0.000 0.893 327 G HN 1.195 nan 8.290 nan 0.000 0.485 328 A N -0.441 122.407 122.820 0.046 0.000 2.380 328 A HA 0.874 5.199 4.320 0.008 0.000 0.315 328 A C -0.335 177.299 177.584 0.084 0.000 1.101 328 A CA -0.521 51.558 52.037 0.069 0.000 0.771 328 A CB 1.915 20.948 19.000 0.054 0.000 1.287 328 A HN 1.425 nan 8.150 nan 0.000 0.436 329 M N 2.315 122.013 119.600 0.163 0.000 2.393 329 M HA 0.613 5.098 4.480 0.008 0.000 0.316 329 M C -2.106 174.381 176.300 0.311 0.000 1.087 329 M CA -0.548 54.901 55.300 0.248 0.000 0.937 329 M CB 1.536 34.350 32.600 0.357 0.000 1.668 329 M HN 0.404 nan 8.290 nan 0.000 0.438 330 V N 5.354 125.461 119.914 0.322 0.000 2.487 330 V HA 0.504 4.629 4.120 0.008 0.000 0.298 330 V C -1.269 175.074 176.094 0.415 0.000 1.028 330 V CA -0.579 61.900 62.300 0.299 0.000 0.860 330 V CB 2.081 34.004 31.823 0.167 0.000 0.991 330 V HN 0.865 nan 8.190 nan 0.000 0.427 331 W N 6.132 127.547 121.300 0.193 0.000 2.499 331 W HA 0.802 5.466 4.660 0.007 0.000 0.320 331 W C -0.744 175.865 176.519 0.151 0.000 1.010 331 W CA -0.564 56.878 57.345 0.161 0.000 1.267 331 W CB 1.670 31.192 29.460 0.103 0.000 1.316 331 W HN 0.699 nan 8.180 nan 0.000 0.431 332 A N 5.171 127.918 122.820 -0.122 0.000 2.587 332 A HA 0.458 4.783 4.320 0.008 0.000 0.293 332 A C 0.247 177.763 177.584 -0.114 0.000 1.087 332 A CA -0.658 51.148 52.037 -0.385 0.000 0.692 332 A CB 1.421 19.732 19.000 -1.150 0.000 1.291 332 A HN 0.615 nan 8.150 nan 0.000 0.407 333 L N 0.030 121.226 121.223 -0.045 0.000 2.081 333 L HA -0.232 4.112 4.340 0.008 0.000 0.212 333 L C 1.930 178.924 176.870 0.208 0.000 1.080 333 L CA 2.426 57.368 54.840 0.170 0.000 0.754 333 L CB -0.511 41.636 42.059 0.147 0.000 0.893 333 L HN 1.006 nan 8.230 nan 0.000 0.433 334 D N -0.830 119.538 120.400 -0.053 0.000 2.363 334 D HA -0.117 4.528 4.640 0.008 0.000 0.226 334 D C 1.796 178.190 176.300 0.157 0.000 1.020 334 D CA 0.626 54.546 54.000 -0.134 0.000 0.892 334 D CB -0.077 40.484 40.800 -0.398 0.000 0.900 334 D HN 0.338 nan 8.370 nan 0.000 0.531 335 L N -0.673 120.631 121.223 0.135 0.000 2.590 335 L HA 0.208 4.552 4.340 0.008 0.000 0.227 335 L C 0.894 177.927 176.870 0.272 0.000 1.099 335 L CA -0.286 54.651 54.840 0.163 0.000 0.872 335 L CB 0.056 42.161 42.059 0.077 0.000 1.088 335 L HN 0.031 nan 8.230 nan 0.000 0.479 336 D N 0.497 121.100 120.400 0.339 0.000 2.377 336 D HA -0.041 4.604 4.640 0.008 0.000 0.245 336 D C -0.223 176.298 176.300 0.368 0.000 1.196 336 D CA -0.154 54.062 54.000 0.360 0.000 0.962 336 D CB 0.996 42.031 40.800 0.392 0.000 1.127 336 D HN -0.143 nan 8.370 nan 0.000 0.471 337 D N 1.110 121.677 120.400 0.278 0.000 2.545 337 D HA -0.023 4.622 4.640 0.008 0.000 0.227 337 D C 1.075 177.213 176.300 -0.270 0.000 1.150 337 D CA -0.272 53.745 54.000 0.029 0.000 1.046 337 D CB -0.988 39.881 40.800 0.115 0.000 1.098 337 D HN 0.345 nan 8.370 nan 0.000 0.502 338 F N 0.938 120.628 119.950 -0.433 0.000 2.216 338 F HA 0.006 4.538 4.527 0.008 0.000 0.300 338 F C 1.778 177.221 175.800 -0.594 0.000 1.085 338 F CA 0.578 58.000 58.000 -0.963 0.000 1.326 338 F CB -0.336 38.257 39.000 -0.679 0.000 1.027 338 F HN 0.054 nan 8.300 nan 0.000 0.497 339 R N 0.572 120.601 120.500 -0.786 0.000 2.200 339 R HA 0.192 4.536 4.340 0.008 0.000 0.208 339 R C 1.711 177.864 176.300 -0.246 0.000 1.033 339 R CA 0.669 56.515 56.100 -0.424 0.000 1.000 339 R CB -0.497 29.509 30.300 -0.489 0.000 0.906 339 R HN 0.570 nan 8.270 nan 0.000 0.462 340 G N 0.949 109.615 108.800 -0.223 0.000 2.143 340 G HA2 -0.286 3.679 3.960 0.008 0.000 0.248 340 G HA3 -0.286 3.679 3.960 0.008 0.000 0.248 340 G C 0.690 175.547 174.900 -0.071 0.000 0.991 340 G CA 0.843 45.886 45.100 -0.094 0.000 0.689 340 G HN 0.476 nan 8.290 nan 0.000 0.522 341 T N -3.654 110.835 114.554 -0.108 0.000 3.044 341 T HA 0.504 4.859 4.350 0.008 0.000 0.260 341 T C 1.564 176.118 174.700 -0.244 0.000 1.019 341 T CA 0.694 62.680 62.100 -0.191 0.000 0.921 341 T CB -0.029 68.651 68.868 -0.314 0.000 1.053 341 T HN 0.155 nan 8.240 nan 0.000 0.533 342 F N 0.591 120.455 119.950 -0.142 0.000 2.500 342 F HA 0.338 4.870 4.527 0.007 0.000 0.285 342 F C 2.096 177.871 175.800 -0.042 0.000 1.088 342 F CA -0.550 57.401 58.000 -0.081 0.000 1.432 342 F CB -0.053 38.899 39.000 -0.080 0.000 1.131 342 F HN 0.205 nan 8.300 nan 0.000 0.582 343 c N 0.570 119.258 118.600 0.147 0.000 2.578 343 c HA 0.585 5.160 4.570 0.008 0.000 0.285 343 c C 1.665 175.798 174.090 0.072 0.000 1.297 343 c CA 0.327 56.697 56.329 0.068 0.000 1.690 343 c CB -1.564 40.988 42.510 0.069 0.000 1.773 343 c HN 0.829 nan 8.230 nan 0.000 0.594 344 G N 1.222 110.061 108.800 0.065 0.000 2.833 344 G HA2 -0.221 3.744 3.960 0.008 0.000 0.260 344 G HA3 -0.221 3.744 3.960 0.008 0.000 0.260 344 G C 0.146 175.071 174.900 0.042 0.000 1.412 344 G CA 0.056 45.188 45.100 0.054 0.000 0.986 344 G HN 0.613 nan 8.290 nan 0.000 0.556 345 Q N 2.440 122.271 119.800 0.050 0.000 2.520 345 Q HA 0.019 4.363 4.340 0.008 0.000 0.320 345 Q C -0.079 175.947 176.000 0.043 0.000 1.104 345 Q CA 1.140 56.969 55.803 0.044 0.000 1.062 345 Q CB -0.835 27.935 28.738 0.053 0.000 1.005 345 Q HN 0.586 nan 8.270 nan 0.000 0.390 346 N N 4.211 122.926 118.700 0.026 0.000 2.383 346 N HA 0.124 4.869 4.740 0.008 0.000 0.295 346 N C -0.786 174.744 175.510 0.033 0.000 1.281 346 N CA 0.310 53.371 53.050 0.018 0.000 1.048 346 N CB 0.081 38.572 38.487 0.005 0.000 1.455 346 N HN 0.548 nan 8.380 nan 0.000 0.488 347 L N 1.013 122.263 121.223 0.045 0.000 2.493 347 L HA 0.345 4.690 4.340 0.008 0.000 0.265 347 L C -0.414 176.496 176.870 0.067 0.000 0.954 347 L CA -0.567 54.314 54.840 0.068 0.000 0.844 347 L CB 2.139 44.250 42.059 0.087 0.000 1.302 347 L HN 0.241 nan 8.230 nan 0.000 0.405 348 T N 3.253 117.857 114.554 0.082 0.000 2.869 348 T HA 0.366 4.721 4.350 0.008 0.000 0.295 348 T C -0.101 174.714 174.700 0.191 0.000 0.987 348 T CA 0.337 62.461 62.100 0.041 0.000 1.109 348 T CB -0.072 68.858 68.868 0.104 0.000 0.932 348 T HN 0.407 nan 8.240 nan 0.000 0.518 349 F N 4.218 124.248 119.950 0.132 0.000 2.891 349 F HA -0.145 4.387 4.527 0.008 0.000 0.272 349 F C -1.252 174.611 175.800 0.104 0.000 1.004 349 F CA 0.014 58.094 58.000 0.133 0.000 0.938 349 F CB -1.338 37.731 39.000 0.114 0.000 0.939 349 F HN 0.548 nan 8.300 nan 0.000 0.833 350 P HA -0.201 nan 4.420 nan 0.000 0.216 350 P C 1.800 179.159 177.300 0.099 0.000 1.150 350 P CA 1.325 64.527 63.100 0.171 0.000 0.837 350 P CB 0.350 32.176 31.700 0.210 0.000 0.786 351 L N -0.135 121.112 121.223 0.039 0.000 2.044 351 L HA -0.052 4.293 4.340 0.008 0.000 0.205 351 L C 2.650 179.535 176.870 0.024 0.000 1.075 351 L CA 2.137 56.937 54.840 -0.067 0.000 0.747 351 L CB -1.993 39.932 42.059 -0.224 0.000 0.903 351 L HN -0.028 nan 8.230 nan 0.000 0.435 352 T N -1.414 113.200 114.554 0.100 0.000 2.788 352 T HA -0.139 4.216 4.350 0.008 0.000 0.268 352 T C 2.057 176.796 174.700 0.064 0.000 1.044 352 T CA 1.514 63.663 62.100 0.082 0.000 1.139 352 T CB -0.215 68.703 68.868 0.083 0.000 0.867 352 T HN 0.243 nan 8.240 nan 0.000 0.454 353 S N 1.396 117.158 115.700 0.104 0.000 2.383 353 S HA 0.014 4.489 4.470 0.008 0.000 0.227 353 S C 2.601 177.234 174.600 0.055 0.000 1.026 353 S CA 0.841 59.093 58.200 0.086 0.000 0.981 353 S CB -0.512 62.762 63.200 0.123 0.000 0.818 353 S HN 0.602 nan 8.310 nan 0.000 0.472 354 A N 1.203 124.051 122.820 0.047 0.000 1.902 354 A HA -0.053 4.272 4.320 0.008 0.000 0.217 354 A C 2.327 179.919 177.584 0.012 0.000 1.181 354 A CA 1.523 53.576 52.037 0.026 0.000 0.623 354 A CB -0.872 18.137 19.000 0.014 0.000 0.818 354 A HN 0.348 nan 8.150 nan 0.000 0.443 355 V N 0.284 120.204 119.914 0.010 0.000 2.307 355 V HA -0.259 3.866 4.120 0.008 0.000 0.245 355 V C 2.532 178.623 176.094 -0.005 0.000 1.045 355 V CA 2.306 64.605 62.300 -0.001 0.000 1.024 355 V CB -0.665 31.163 31.823 0.009 0.000 0.651 355 V HN 0.669 nan 8.190 nan 0.000 0.449 356 K N -0.076 120.331 120.400 0.012 0.000 2.063 356 K HA -0.261 4.064 4.320 0.008 0.000 0.208 356 K C 1.876 178.485 176.600 0.015 0.000 1.048 356 K CA 2.056 58.353 56.287 0.017 0.000 0.928 356 K CB -0.281 32.236 32.500 0.027 0.000 0.713 356 K HN 0.449 nan 8.250 nan 0.000 0.442 357 D N 0.303 120.713 120.400 0.017 0.000 2.104 357 D HA -0.151 4.494 4.640 0.008 0.000 0.194 357 D C 1.982 178.283 176.300 0.001 0.000 0.994 357 D CA 1.137 55.146 54.000 0.015 0.000 0.830 357 D CB -0.261 40.551 40.800 0.020 0.000 0.959 357 D HN 0.046 nan 8.370 nan 0.000 0.452 358 V N 0.836 120.741 119.914 -0.015 0.000 2.343 358 V HA -0.206 3.918 4.120 0.008 0.000 0.247 358 V C 2.431 178.479 176.094 -0.076 0.000 1.051 358 V CA 0.988 63.265 62.300 -0.038 0.000 1.036 358 V CB -0.319 31.476 31.823 -0.047 0.000 0.654 358 V HN 0.138 nan 8.190 nan 0.000 0.451 359 L N 0.363 121.528 121.223 -0.096 0.000 2.191 359 L HA -0.044 4.301 4.340 0.008 0.000 0.212 359 L C 2.388 179.264 176.870 0.010 0.000 1.103 359 L CA 2.070 56.818 54.840 -0.153 0.000 0.769 359 L CB -1.168 40.832 42.059 -0.099 0.000 0.908 359 L HN 0.321 nan 8.230 nan 0.000 0.438 360 A N -1.655 121.183 122.820 0.031 0.000 2.169 360 A HA -0.064 4.261 4.320 0.008 0.000 0.212 360 A C 2.090 179.707 177.584 0.054 0.000 1.153 360 A CA 0.414 52.489 52.037 0.063 0.000 0.756 360 A CB -0.363 18.665 19.000 0.047 0.000 0.813 360 A HN 0.435 nan 8.150 nan 0.000 0.471 361 E N -0.747 119.472 120.200 0.032 0.000 2.338 361 E HA 0.028 4.383 4.350 0.008 0.000 0.197 361 E C -0.103 176.530 176.600 0.054 0.000 1.007 361 E CA 0.622 57.040 56.400 0.030 0.000 0.849 361 E CB 0.078 29.784 29.700 0.011 0.000 0.774 361 E HN 0.410 nan 8.360 nan 0.000 0.506 362 V N 0.000 119.972 119.914 0.096 0.000 2.409 362 V HA 0.000 4.125 4.120 0.008 0.000 0.244 362 V CA 0.000 62.396 62.300 0.161 0.000 1.235 362 V CB 0.000 31.934 31.823 0.185 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556