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 1zbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 1 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 1 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 2 K N 3.333 123.805 120.400 0.120 0.000 2.218 2 K HA 0.588 4.912 4.320 0.007 0.000 0.276 2 K C -0.935 175.670 176.600 0.010 0.000 1.022 2 K CA -0.619 55.674 56.287 0.011 0.000 0.946 2 K CB 1.265 33.639 32.500 -0.209 0.000 1.000 2 K HN 0.557 nan 8.250 nan 0.000 0.468 3 L N 4.961 126.196 121.223 0.021 0.000 2.417 3 L HA 0.315 4.659 4.340 0.007 0.000 0.259 3 L C -1.349 175.524 176.870 0.004 0.000 1.023 3 L CA -0.928 53.921 54.840 0.016 0.000 0.901 3 L CB 0.732 42.810 42.059 0.032 0.000 1.227 3 L HN 0.537 nan 8.230 nan 0.000 0.454 4 I N 3.430 123.972 120.570 -0.046 0.000 2.322 4 I HA 0.142 4.316 4.170 0.007 0.000 0.292 4 I C -0.110 176.039 176.117 0.054 0.000 1.060 4 I CA 0.277 61.555 61.300 -0.037 0.000 1.309 4 I CB 0.580 38.514 38.000 -0.109 0.000 1.415 4 I HN 0.436 nan 8.210 nan 0.000 0.492 5 c N 6.506 125.114 118.600 0.013 0.000 2.322 5 c HA 0.465 5.039 4.570 0.007 0.000 0.324 5 c C -0.081 173.991 174.090 -0.029 0.000 1.284 5 c CA -1.039 55.308 56.329 0.031 0.000 1.606 5 c CB -0.312 42.180 42.510 -0.030 0.000 2.251 5 c HN 0.497 nan 8.230 nan 0.000 0.502 6 Y N 1.473 121.753 120.300 -0.034 0.000 2.299 6 Y HA 0.412 4.966 4.550 0.007 0.000 0.326 6 Y C 0.040 175.746 175.900 -0.324 0.000 1.164 6 Y CA 0.196 58.194 58.100 -0.170 0.000 1.234 6 Y CB 0.524 38.822 38.460 -0.270 0.000 1.219 6 Y HN 0.711 nan 8.280 nan 0.000 0.497 7 Y N 2.753 122.854 120.300 -0.331 0.000 2.376 7 Y HA 0.465 5.019 4.550 0.007 0.000 0.340 7 Y C -0.456 175.014 175.900 -0.716 0.000 0.965 7 Y CA -1.208 56.607 58.100 -0.475 0.000 1.078 7 Y CB 1.279 39.534 38.460 -0.341 0.000 1.193 7 Y HN 0.641 nan 8.280 nan 0.000 0.452 8 T N 1.605 115.126 114.554 -1.722 0.000 2.829 8 T HA 0.292 4.646 4.350 0.007 0.000 0.282 8 T C 0.837 174.412 174.700 -1.875 0.000 0.990 8 T CA -0.399 60.605 62.100 -1.827 0.000 1.028 8 T CB 1.637 69.143 68.868 -2.270 0.000 0.951 8 T HN 0.706 nan 8.240 nan 0.000 0.460 9 S N 1.409 116.367 115.700 -1.236 0.000 2.359 9 S HA -0.110 4.364 4.470 0.007 0.000 0.223 9 S C 1.505 175.801 174.600 -0.507 0.000 1.039 9 S CA 1.962 59.767 58.200 -0.659 0.000 1.042 9 S CB -0.599 62.499 63.200 -0.170 0.000 0.915 9 S HN 1.014 nan 8.310 nan 0.000 0.439 10 W N 2.434 123.556 121.300 -0.297 0.000 2.632 10 W HA 0.022 4.685 4.660 0.006 0.000 0.248 10 W C 1.829 178.203 176.519 -0.241 0.000 1.259 10 W CA 0.702 57.976 57.345 -0.119 0.000 1.288 10 W CB -1.017 28.500 29.460 0.095 0.000 1.136 10 W HN 0.295 nan 8.180 nan 0.000 0.640 11 S N 1.017 116.231 115.700 -0.809 0.000 2.555 11 S HA -0.254 4.220 4.470 0.007 0.000 0.230 11 S C 1.761 176.057 174.600 -0.506 0.000 0.978 11 S CA 1.027 58.860 58.200 -0.612 0.000 0.934 11 S CB -0.794 61.928 63.200 -0.797 0.000 0.766 11 S HN 0.744 nan 8.310 nan 0.000 0.533 12 Q N -0.110 119.260 119.800 -0.717 0.000 2.230 12 Q HA -0.082 4.262 4.340 0.007 0.000 0.202 12 Q C 0.971 176.709 176.000 -0.436 0.000 0.963 12 Q CA 1.081 56.329 55.803 -0.925 0.000 0.866 12 Q CB -0.799 27.197 28.738 -1.237 0.000 0.931 12 Q HN 0.680 nan 8.270 nan 0.000 0.452 13 Y N 1.257 121.561 120.300 0.007 0.000 2.529 13 Y HA 0.217 4.771 4.550 0.006 0.000 0.290 13 Y C 0.434 176.426 175.900 0.154 0.000 1.177 13 Y CA -0.356 57.828 58.100 0.139 0.000 1.305 13 Y CB -0.079 38.496 38.460 0.193 0.000 1.047 13 Y HN -0.019 nan 8.280 nan 0.000 0.522 14 R N 2.182 122.821 120.500 0.232 0.000 2.543 14 R HA 0.096 4.440 4.340 0.007 0.000 0.277 14 R C 0.482 176.954 176.300 0.286 0.000 1.074 14 R CA -0.300 55.957 56.100 0.261 0.000 1.076 14 R CB 0.426 30.869 30.300 0.239 0.000 0.993 14 R HN 0.404 nan 8.270 nan 0.000 0.459 15 E N 1.539 121.930 120.200 0.318 0.000 2.390 15 E HA 0.284 4.638 4.350 0.007 0.000 0.261 15 E C 0.690 177.527 176.600 0.396 0.000 1.076 15 E CA -0.294 56.291 56.400 0.309 0.000 0.905 15 E CB 0.528 30.369 29.700 0.235 0.000 0.984 15 E HN 0.690 nan 8.360 nan 0.000 0.427 16 G N 2.939 111.921 108.800 0.303 0.000 2.614 16 G HA2 -0.409 3.555 3.960 0.007 0.000 0.303 16 G HA3 -0.409 3.555 3.960 0.007 0.000 0.303 16 G C 0.445 175.472 174.900 0.211 0.000 1.270 16 G CA 0.455 45.724 45.100 0.281 0.000 0.988 16 G HN 0.796 nan 8.290 nan 0.000 0.551 17 D N 1.342 121.818 120.400 0.126 0.000 2.309 17 D HA -0.050 4.594 4.640 0.007 0.000 0.212 17 D C 2.402 178.599 176.300 -0.172 0.000 0.968 17 D CA 1.540 55.505 54.000 -0.058 0.000 0.882 17 D CB -0.758 39.968 40.800 -0.124 0.000 0.918 17 D HN 0.641 nan 8.370 nan 0.000 0.503 18 G N 0.485 109.184 108.800 -0.168 0.000 2.471 18 G HA2 -0.165 3.799 3.960 0.007 0.000 0.219 18 G HA3 -0.165 3.799 3.960 0.007 0.000 0.219 18 G C 0.903 175.926 174.900 0.205 0.000 1.125 18 G CA 0.131 45.204 45.100 -0.046 0.000 0.775 18 G HN 0.224 nan 8.290 nan 0.000 0.548 19 S N -0.763 115.063 115.700 0.210 0.000 2.549 19 S HA 0.311 4.785 4.470 0.007 0.000 0.283 19 S C -0.363 174.318 174.600 0.134 0.000 1.320 19 S CA -0.399 57.894 58.200 0.154 0.000 1.058 19 S CB 0.345 63.703 63.200 0.264 0.000 0.882 19 S HN 0.335 nan 8.310 nan 0.000 0.498 20 C N 6.745 125.918 119.300 -0.212 0.000 2.551 20 C HA 0.769 5.233 4.460 0.007 0.000 0.332 20 C C -1.377 173.394 174.990 -0.366 0.000 1.139 20 C CA -0.793 58.011 59.018 -0.356 0.000 1.328 20 C CB -0.478 26.698 27.740 -0.941 0.000 1.903 20 C HN 0.861 nan 8.230 nan 0.000 0.459 21 F N 4.888 124.783 119.950 -0.092 0.000 2.579 21 F HA 0.514 5.045 4.527 0.007 0.000 0.324 21 F C -1.483 174.139 175.800 -0.296 0.000 1.058 21 F CA -2.019 55.915 58.000 -0.109 0.000 0.944 21 F CB 1.118 40.075 39.000 -0.072 0.000 1.245 21 F HN 0.318 nan 8.300 nan 0.000 0.477 22 P HA -0.212 nan 4.420 nan 0.000 0.217 22 P C 0.987 178.182 177.300 -0.175 0.000 1.148 22 P CA 1.656 64.486 63.100 -0.451 0.000 0.834 22 P CB 0.189 31.707 31.700 -0.303 0.000 0.783 23 D N -0.758 119.614 120.400 -0.047 0.000 2.170 23 D HA -0.211 4.433 4.640 0.007 0.000 0.193 23 D C 1.733 178.056 176.300 0.038 0.000 1.004 23 D CA 1.647 55.646 54.000 -0.001 0.000 0.860 23 D CB -0.622 40.193 40.800 0.024 0.000 0.931 23 D HN 0.070 nan 8.370 nan 0.000 0.448 24 A N -0.525 122.343 122.820 0.079 0.000 2.235 24 A HA 0.114 4.438 4.320 0.007 0.000 0.208 24 A C 0.858 178.606 177.584 0.272 0.000 1.172 24 A CA -0.013 52.131 52.037 0.179 0.000 0.786 24 A CB -0.334 18.809 19.000 0.237 0.000 0.804 24 A HN 0.252 nan 8.150 nan 0.000 0.479 25 I N 1.037 121.678 120.570 0.119 0.000 2.416 25 I HA 0.064 4.238 4.170 0.007 0.000 0.288 25 I C -0.246 175.873 176.117 0.002 0.000 1.051 25 I CA -0.568 60.759 61.300 0.046 0.000 1.375 25 I CB 0.851 38.779 38.000 -0.120 0.000 1.407 25 I HN 0.054 nan 8.210 nan 0.000 0.516 26 D N 9.603 129.987 120.400 -0.027 0.000 2.346 26 D HA 0.092 4.736 4.640 0.007 0.000 0.260 26 D C -1.607 174.637 176.300 -0.093 0.000 1.252 26 D CA -2.012 51.993 54.000 0.008 0.000 0.895 26 D CB 1.347 42.174 40.800 0.046 0.000 1.097 26 D HN 0.221 nan 8.370 nan 0.000 0.489 27 P HA -0.089 nan 4.420 nan 0.000 0.221 27 P C 0.531 177.521 177.300 -0.517 0.000 1.145 27 P CA 0.970 63.854 63.100 -0.361 0.000 0.795 27 P CB 0.031 31.429 31.700 -0.502 0.000 0.775 28 F N -2.764 117.150 119.950 -0.061 0.000 2.695 28 F HA 0.171 4.702 4.527 0.006 0.000 0.303 28 F C 1.837 177.602 175.800 -0.059 0.000 1.091 28 F CA -0.203 57.767 58.000 -0.051 0.000 1.300 28 F CB -0.561 38.422 39.000 -0.029 0.000 1.071 28 F HN -0.178 nan 8.300 nan 0.000 0.578 29 L N -0.266 120.965 121.223 0.012 0.000 1.988 29 L HA -0.031 4.313 4.340 0.007 0.000 0.207 29 L C 0.995 177.832 176.870 -0.055 0.000 1.071 29 L CA 1.435 56.246 54.840 -0.048 0.000 0.744 29 L CB -0.304 41.633 42.059 -0.202 0.000 0.893 29 L HN 0.061 nan 8.230 nan 0.000 0.433 30 c N -1.535 117.007 118.600 -0.096 0.000 2.354 30 c HA 0.482 5.056 4.570 0.007 0.000 0.381 30 c C 2.010 176.071 174.090 -0.047 0.000 1.240 30 c CA 0.075 56.369 56.329 -0.059 0.000 2.089 30 c CB 1.197 43.662 42.510 -0.075 0.000 2.234 30 c HN 0.627 nan 8.230 nan 0.000 0.544 31 T N -2.311 112.248 114.554 0.009 0.000 3.039 31 T HA 0.134 4.488 4.350 0.007 0.000 0.250 31 T C 0.056 174.635 174.700 -0.202 0.000 1.052 31 T CA 0.820 62.901 62.100 -0.031 0.000 1.125 31 T CB -0.186 68.758 68.868 0.127 0.000 0.908 31 T HN 0.776 nan 8.240 nan 0.000 0.473 32 H N -0.228 118.791 119.070 -0.085 0.000 2.759 32 H HA 0.727 5.287 4.556 0.007 0.000 0.354 32 H C -1.434 173.849 175.328 -0.074 0.000 1.074 32 H CA -0.810 55.200 56.048 -0.064 0.000 1.226 32 H CB 2.127 31.852 29.762 -0.061 0.000 1.648 32 H HN 0.033 nan 8.280 nan 0.000 0.529 33 V N 4.505 124.442 119.914 0.039 0.000 2.444 33 V HA 0.339 4.463 4.120 0.007 0.000 0.294 33 V C -0.082 176.022 176.094 0.017 0.000 1.022 33 V CA -0.572 61.722 62.300 -0.010 0.000 0.850 33 V CB 1.469 33.269 31.823 -0.038 0.000 0.992 33 V HN 0.652 nan 8.190 nan 0.000 0.426 34 I N 4.813 125.320 120.570 -0.105 0.000 2.321 34 I HA 0.323 4.496 4.170 0.007 0.000 0.291 34 I C -0.683 175.416 176.117 -0.029 0.000 0.998 34 I CA -0.672 60.540 61.300 -0.146 0.000 1.227 34 I CB 1.122 38.766 38.000 -0.593 0.000 1.368 34 I HN 0.589 nan 8.210 nan 0.000 0.466 35 Y N 5.851 126.149 120.300 -0.003 0.000 2.436 35 Y HA 0.125 4.679 4.550 0.007 0.000 0.336 35 Y C 0.625 176.490 175.900 -0.057 0.000 1.049 35 Y CA 0.310 58.453 58.100 0.071 0.000 1.294 35 Y CB 0.893 39.468 38.460 0.191 0.000 1.179 35 Y HN 0.476 nan 8.280 nan 0.000 0.520 36 S N 7.260 122.671 115.700 -0.481 0.000 2.416 36 S HA 0.390 4.864 4.470 0.007 0.000 0.287 36 S C -1.552 172.741 174.600 -0.512 0.000 1.139 36 S CA -0.294 57.495 58.200 -0.685 0.000 1.058 36 S CB -0.707 61.920 63.200 -0.955 0.000 0.967 36 S HN 0.548 nan 8.310 nan 0.000 0.495 37 F N 0.052 120.077 119.950 0.125 0.000 2.130 37 F HA -0.161 4.370 4.527 0.006 0.000 0.464 37 F C 0.482 176.406 175.800 0.206 0.000 1.225 37 F CA -0.127 57.916 58.000 0.072 0.000 1.505 37 F CB -1.934 36.988 39.000 -0.130 0.000 2.379 37 F HN 0.588 nan 8.300 nan 0.000 0.732 38 A N 2.128 125.232 122.820 0.473 0.000 2.239 38 A HA 0.829 5.153 4.320 0.007 0.000 0.303 38 A C 0.196 178.084 177.584 0.507 0.000 1.114 38 A CA 0.218 52.536 52.037 0.468 0.000 0.871 38 A CB 1.218 20.398 19.000 0.299 0.000 1.201 38 A HN 0.888 nan 8.150 nan 0.000 0.506 39 N N -1.987 116.989 118.700 0.459 0.000 3.038 39 N HA 0.686 5.430 4.740 0.007 0.000 0.307 39 N C -1.448 174.195 175.510 0.223 0.000 1.441 39 N CA -0.619 52.711 53.050 0.467 0.000 0.772 39 N CB 1.224 39.994 38.487 0.471 0.000 1.651 39 N HN 0.493 nan 8.380 nan 0.000 0.593 40 I N 0.732 121.425 120.570 0.206 0.000 2.478 40 I HA 0.372 4.546 4.170 0.007 0.000 0.287 40 I C -1.041 175.063 176.117 -0.021 0.000 1.042 40 I CA -0.619 60.708 61.300 0.045 0.000 1.067 40 I CB 1.963 39.904 38.000 -0.099 0.000 1.233 40 I HN 0.375 nan 8.210 nan 0.000 0.431 41 S N 4.089 119.778 115.700 -0.019 0.000 2.557 41 S HA 0.367 4.841 4.470 0.007 0.000 0.291 41 S C -0.122 174.465 174.600 -0.023 0.000 1.116 41 S CA -0.769 57.408 58.200 -0.039 0.000 0.992 41 S CB 1.433 64.619 63.200 -0.023 0.000 1.028 41 S HN 0.807 nan 8.310 nan 0.000 0.484 42 N N 2.908 121.585 118.700 -0.038 0.000 2.725 42 N HA -0.182 4.562 4.740 0.007 0.000 0.251 42 N C -0.592 174.916 175.510 -0.003 0.000 1.031 42 N CA 0.200 53.237 53.050 -0.022 0.000 0.720 42 N CB -1.040 37.443 38.487 -0.005 0.000 0.930 42 N HN 0.706 nan 8.380 nan 0.000 0.543 43 N N -1.197 117.490 118.700 -0.022 0.000 2.693 43 N HA -0.206 4.538 4.740 0.007 0.000 0.249 43 N C -0.831 174.757 175.510 0.132 0.000 1.119 43 N CA 1.588 54.644 53.050 0.009 0.000 0.717 43 N CB -0.736 37.759 38.487 0.013 0.000 1.071 43 N HN 0.729 nan 8.380 nan 0.000 0.555 44 E N -0.318 119.949 120.200 0.112 0.000 2.317 44 E HA 0.448 4.801 4.350 0.007 0.000 0.270 44 E C 0.109 176.768 176.600 0.100 0.000 0.885 44 E CA -0.886 55.593 56.400 0.132 0.000 0.760 44 E CB 2.323 32.056 29.700 0.054 0.000 1.227 44 E HN 0.169 nan 8.360 nan 0.000 0.434 45 I N 1.734 122.330 120.570 0.043 0.000 2.892 45 I HA 0.006 4.180 4.170 0.007 0.000 0.287 45 I C -0.432 175.453 176.117 -0.386 0.000 1.205 45 I CA 1.083 62.303 61.300 -0.134 0.000 1.409 45 I CB 0.446 38.249 38.000 -0.328 0.000 1.367 45 I HN 0.611 nan 8.210 nan 0.000 0.597 46 D N 2.983 123.197 120.400 -0.310 0.000 2.694 46 D HA 0.252 4.896 4.640 0.007 0.000 0.260 46 D C -0.789 175.598 176.300 0.145 0.000 1.250 46 D CA -0.146 53.773 54.000 -0.135 0.000 0.763 46 D CB 1.358 42.167 40.800 0.015 0.000 1.311 46 D HN 0.644 nan 8.370 nan 0.000 0.420 47 T N -1.497 113.250 114.554 0.322 0.000 2.667 47 T HA 0.120 4.474 4.350 0.007 0.000 0.305 47 T C 0.276 175.221 174.700 0.408 0.000 1.022 47 T CA -0.079 62.256 62.100 0.392 0.000 0.995 47 T CB 0.845 69.865 68.868 0.252 0.000 1.026 47 T HN 0.566 nan 8.240 nan 0.000 0.527 48 W N -0.394 121.048 121.300 0.237 0.000 4.545 48 W HA 0.261 4.924 4.660 0.006 0.000 0.198 48 W C -0.216 176.452 176.519 0.248 0.000 1.012 48 W CA 0.012 57.507 57.345 0.250 0.000 1.903 48 W CB 0.189 29.841 29.460 0.321 0.000 0.746 48 W HN 0.553 nan 8.180 nan 0.000 0.948 49 E N 1.978 122.543 120.200 0.608 0.000 2.349 49 E HA 0.023 4.377 4.350 0.007 0.000 0.265 49 E C 1.437 178.179 176.600 0.236 0.000 1.064 49 E CA -0.068 56.596 56.400 0.439 0.000 0.886 49 E CB 0.143 29.999 29.700 0.259 0.000 1.036 49 E HN 0.264 nan 8.360 nan 0.000 0.413 50 W N 3.351 124.794 121.300 0.238 0.000 2.338 50 W HA -0.180 4.484 4.660 0.006 0.000 0.304 50 W C 0.737 177.329 176.519 0.122 0.000 1.212 50 W CA 1.173 58.612 57.345 0.156 0.000 1.264 50 W CB -0.957 28.590 29.460 0.145 0.000 1.142 50 W HN 0.394 nan 8.180 nan 0.000 0.512 51 N N 0.902 119.190 118.700 -0.688 0.000 2.295 51 N HA -0.066 4.678 4.740 0.007 0.000 0.221 51 N C 0.554 175.836 175.510 -0.379 0.000 1.129 51 N CA 0.348 53.056 53.050 -0.569 0.000 0.836 51 N CB -0.761 37.109 38.487 -1.028 0.000 1.040 51 N HN -0.028 nan 8.380 nan 0.000 0.494 52 D N 0.885 121.090 120.400 -0.325 0.000 2.133 52 D HA -0.146 4.497 4.640 0.007 0.000 0.195 52 D C 2.099 177.855 176.300 -0.906 0.000 0.997 52 D CA 1.529 55.219 54.000 -0.516 0.000 0.840 52 D CB -0.023 40.466 40.800 -0.517 0.000 0.947 52 D HN 0.302 nan 8.370 nan 0.000 0.452 53 V N -0.734 118.779 119.914 -0.668 0.000 2.380 53 V HA -0.249 3.875 4.120 0.007 0.000 0.251 53 V C 2.260 178.208 176.094 -0.243 0.000 1.063 53 V CA 2.073 64.091 62.300 -0.471 0.000 1.055 53 V CB -1.445 30.294 31.823 -0.141 0.000 0.657 53 V HN 0.051 nan 8.190 nan 0.000 0.455 54 T N 0.844 115.278 114.554 -0.200 0.000 2.770 54 T HA 0.111 4.465 4.350 0.007 0.000 0.263 54 T C 1.912 176.560 174.700 -0.087 0.000 1.039 54 T CA 1.706 63.741 62.100 -0.108 0.000 1.142 54 T CB -0.299 68.514 68.868 -0.092 0.000 0.868 54 T HN 0.387 nan 8.240 nan 0.000 0.435 55 L N -0.124 121.042 121.223 -0.095 0.000 2.083 55 L HA -0.096 4.248 4.340 0.007 0.000 0.209 55 L C 2.538 179.413 176.870 0.008 0.000 1.083 55 L CA 1.330 56.183 54.840 0.022 0.000 0.752 55 L CB -0.753 41.413 42.059 0.178 0.000 0.899 55 L HN 0.247 nan 8.230 nan 0.000 0.433 56 Y N 0.719 120.847 120.300 -0.287 0.000 2.081 56 Y HA -0.342 4.212 4.550 0.006 0.000 0.280 56 Y C 2.552 178.253 175.900 -0.330 0.000 1.163 56 Y CA 1.680 59.540 58.100 -0.400 0.000 1.135 56 Y CB -1.001 37.225 38.460 -0.390 0.000 0.970 56 Y HN 0.335 nan 8.280 nan 0.000 0.498 57 D N -1.052 119.326 120.400 -0.037 0.000 2.117 57 D HA -0.135 4.509 4.640 0.007 0.000 0.197 57 D C 1.964 178.208 176.300 -0.094 0.000 0.987 57 D CA 1.906 55.859 54.000 -0.078 0.000 0.829 57 D CB -0.042 40.733 40.800 -0.041 0.000 0.961 57 D HN 0.220 nan 8.370 nan 0.000 0.460 58 T N 0.070 114.582 114.554 -0.070 0.000 2.746 58 T HA -0.130 4.223 4.350 0.007 0.000 0.267 58 T C 1.775 176.416 174.700 -0.098 0.000 1.039 58 T CA 1.118 63.176 62.100 -0.069 0.000 1.142 58 T CB -0.369 68.476 68.868 -0.038 0.000 0.866 58 T HN 0.136 nan 8.240 nan 0.000 0.444 59 L N 1.525 122.683 121.223 -0.108 0.000 2.056 59 L HA 0.051 4.395 4.340 0.007 0.000 0.207 59 L C 1.719 178.484 176.870 -0.176 0.000 1.078 59 L CA 1.804 56.562 54.840 -0.137 0.000 0.749 59 L CB -0.726 41.290 42.059 -0.073 0.000 0.901 59 L HN 0.199 nan 8.230 nan 0.000 0.433 60 N N -1.670 116.891 118.700 -0.231 0.000 2.550 60 N HA -0.140 4.604 4.740 0.007 0.000 0.186 60 N C 1.482 176.881 175.510 -0.184 0.000 1.110 60 N CA 0.865 53.759 53.050 -0.260 0.000 0.912 60 N CB 0.014 38.280 38.487 -0.368 0.000 0.968 60 N HN 0.525 nan 8.380 nan 0.000 0.448 61 T N -0.163 114.302 114.554 -0.148 0.000 3.043 61 T HA 0.070 4.424 4.350 0.007 0.000 0.263 61 T C 1.739 176.367 174.700 -0.120 0.000 1.094 61 T CA 0.300 62.329 62.100 -0.119 0.000 1.127 61 T CB -0.083 68.729 68.868 -0.093 0.000 0.905 61 T HN 0.118 nan 8.240 nan 0.000 0.490 62 L N 0.271 121.412 121.223 -0.137 0.000 2.129 62 L HA -0.088 4.256 4.340 0.007 0.000 0.212 62 L C 2.749 179.509 176.870 -0.184 0.000 1.087 62 L CA 1.521 56.267 54.840 -0.155 0.000 0.757 62 L CB -0.488 41.467 42.059 -0.173 0.000 0.896 62 L HN 0.268 nan 8.230 nan 0.000 0.434 63 K N -0.144 120.152 120.400 -0.173 0.000 2.360 63 K HA -0.124 4.199 4.320 0.007 0.000 0.201 63 K C 1.742 178.260 176.600 -0.137 0.000 1.046 63 K CA 0.719 56.904 56.287 -0.170 0.000 0.945 63 K CB -0.114 32.293 32.500 -0.155 0.000 0.750 63 K HN 0.314 nan 8.250 nan 0.000 0.464 64 N N 0.519 119.150 118.700 -0.115 0.000 2.270 64 N HA -0.085 4.659 4.740 0.007 0.000 0.181 64 N C 1.403 176.877 175.510 -0.061 0.000 1.016 64 N CA 0.952 53.955 53.050 -0.078 0.000 0.870 64 N CB 0.120 38.569 38.487 -0.064 0.000 0.979 64 N HN 0.209 nan 8.380 nan 0.000 0.431 65 R N -0.016 120.433 120.500 -0.086 0.000 2.140 65 R HA 0.092 4.436 4.340 0.007 0.000 0.213 65 R C 0.091 176.337 176.300 -0.091 0.000 1.059 65 R CA 0.342 56.420 56.100 -0.037 0.000 1.000 65 R CB -0.021 30.263 30.300 -0.027 0.000 0.910 65 R HN 0.062 nan 8.270 nan 0.000 0.455 66 N N 0.655 119.174 118.700 -0.302 0.000 2.623 66 N HA 0.180 4.924 4.740 0.007 0.000 0.256 66 N C -2.340 173.045 175.510 -0.209 0.000 1.045 66 N CA -2.298 50.514 53.050 -0.396 0.000 0.863 66 N CB 1.801 39.736 38.487 -0.919 0.000 1.182 66 N HN -0.257 nan 8.380 nan 0.000 0.523 67 P HA -0.113 nan 4.420 nan 0.000 0.218 67 P C 0.526 177.771 177.300 -0.091 0.000 1.148 67 P CA 1.367 64.421 63.100 -0.076 0.000 0.822 67 P CB 0.355 32.036 31.700 -0.031 0.000 0.784 68 K N -1.097 119.251 120.400 -0.088 0.000 2.459 68 K HA 0.053 4.377 4.320 0.007 0.000 0.193 68 K C 0.877 177.380 176.600 -0.161 0.000 1.030 68 K CA 0.029 56.258 56.287 -0.097 0.000 1.026 68 K CB -0.296 32.171 32.500 -0.055 0.000 0.809 68 K HN 0.185 nan 8.250 nan 0.000 0.504 69 L N 2.563 123.668 121.223 -0.197 0.000 2.455 69 L HA 0.042 4.386 4.340 0.007 0.000 0.272 69 L C -0.349 176.387 176.870 -0.223 0.000 1.174 69 L CA 0.825 55.524 54.840 -0.235 0.000 0.869 69 L CB 0.389 42.293 42.059 -0.258 0.000 1.130 69 L HN -0.015 nan 8.230 nan 0.000 0.474 70 K N 3.562 123.788 120.400 -0.290 0.000 2.207 70 K HA 0.524 4.848 4.320 0.007 0.000 0.255 70 K C -0.264 176.284 176.600 -0.086 0.000 0.941 70 K CA -0.488 55.670 56.287 -0.214 0.000 0.825 70 K CB 2.142 34.444 32.500 -0.331 0.000 1.119 70 K HN 0.748 nan 8.250 nan 0.000 0.430 71 T N -0.555 114.010 114.554 0.019 0.000 2.908 71 T HA 0.784 5.138 4.350 0.007 0.000 0.290 71 T C -0.418 174.445 174.700 0.270 0.000 1.034 71 T CA -0.847 61.332 62.100 0.132 0.000 1.010 71 T CB 1.186 70.108 68.868 0.091 0.000 1.068 71 T HN 0.218 nan 8.240 nan 0.000 0.481 72 L N 1.075 122.459 121.223 0.268 0.000 2.376 72 L HA 0.750 5.094 4.340 0.007 0.000 0.258 72 L C -1.192 175.610 176.870 -0.113 0.000 1.013 72 L CA -0.964 53.953 54.840 0.128 0.000 0.822 72 L CB 2.088 44.218 42.059 0.118 0.000 1.388 72 L HN 0.738 nan 8.230 nan 0.000 0.413 73 L N 0.313 121.280 121.223 -0.427 0.000 2.329 73 L HA 0.757 5.101 4.340 0.007 0.000 0.279 73 L C -0.296 176.515 176.870 -0.100 0.000 1.014 73 L CA 0.192 54.717 54.840 -0.525 0.000 0.814 73 L CB 1.886 43.356 42.059 -0.981 0.000 1.257 73 L HN 0.562 nan 8.230 nan 0.000 0.424 74 S N 3.352 119.091 115.700 0.066 0.000 2.489 74 S HA 0.788 5.262 4.470 0.007 0.000 0.291 74 S C -0.878 173.916 174.600 0.323 0.000 1.151 74 S CA -0.628 57.710 58.200 0.229 0.000 1.082 74 S CB 0.901 64.308 63.200 0.345 0.000 1.019 74 S HN 0.507 nan 8.310 nan 0.000 0.492 75 V N 3.291 123.363 119.914 0.263 0.000 2.483 75 V HA 0.973 5.097 4.120 0.007 0.000 0.295 75 V C 1.090 177.174 176.094 -0.017 0.000 1.035 75 V CA 0.168 62.553 62.300 0.142 0.000 0.896 75 V CB 0.160 32.069 31.823 0.144 0.000 0.986 75 V HN 1.292 nan 8.190 nan 0.000 0.447 76 G N 2.259 110.789 108.800 -0.450 0.000 2.659 76 G HA2 0.495 4.459 3.960 0.007 0.000 0.214 76 G HA3 0.495 4.459 3.960 0.007 0.000 0.214 76 G C 0.360 174.679 174.900 -0.969 0.000 1.191 76 G CA 0.016 44.650 45.100 -0.776 0.000 1.141 76 G HN 2.740 nan 8.290 nan 0.000 0.581 77 G N -2.598 105.419 108.800 -1.304 0.000 2.525 77 G HA2 0.112 4.076 3.960 0.007 0.000 0.685 77 G HA3 0.112 4.076 3.960 0.007 0.000 0.685 77 G C 0.623 174.954 174.900 -0.949 0.000 1.290 77 G CA 0.532 44.377 45.100 -2.091 0.000 0.915 77 G HN 1.311 nan 8.290 nan 0.000 0.548 78 W N -0.218 120.839 121.300 -0.405 0.000 2.453 78 W HA -0.005 4.660 4.660 0.008 0.000 0.289 78 W C 2.147 178.613 176.519 -0.088 0.000 1.215 78 W CA 1.092 58.325 57.345 -0.186 0.000 1.297 78 W CB -0.334 29.039 29.460 -0.145 0.000 1.113 78 W HN 0.548 nan 8.180 nan 0.000 0.551 79 N N -0.078 118.706 118.700 0.140 0.000 2.575 79 N HA -0.076 4.668 4.740 0.007 0.000 0.192 79 N C -0.493 175.179 175.510 0.269 0.000 1.200 79 N CA 0.394 53.552 53.050 0.180 0.000 0.897 79 N CB -0.398 38.206 38.487 0.194 0.000 0.990 79 N HN -0.145 nan 8.380 nan 0.000 0.449 80 F N 0.633 120.598 119.950 0.024 0.000 2.332 80 F HA 0.453 4.984 4.527 0.006 0.000 0.368 80 F C 0.811 176.596 175.800 -0.026 0.000 1.110 80 F CA -1.320 56.695 58.000 0.025 0.000 1.087 80 F CB 0.490 39.455 39.000 -0.059 0.000 1.235 80 F HN -0.131 nan 8.300 nan 0.000 0.470 81 G N 7.062 115.752 108.800 -0.184 0.000 2.202 81 G HA2 0.094 4.058 3.960 0.007 0.000 0.251 81 G HA3 0.094 4.058 3.960 0.007 0.000 0.251 81 G C -1.970 172.951 174.900 0.035 0.000 1.219 81 G CA -0.852 44.198 45.100 -0.083 0.000 0.943 81 G HN 0.573 nan 8.290 nan 0.000 0.465 82 P HA -0.115 nan 4.420 nan 0.000 0.219 82 P C 1.397 178.788 177.300 0.152 0.000 1.146 82 P CA 1.127 64.369 63.100 0.236 0.000 0.808 82 P CB 0.325 32.215 31.700 0.317 0.000 0.779 83 E N -0.246 119.997 120.200 0.072 0.000 2.077 83 E HA -0.151 4.202 4.350 0.007 0.000 0.193 83 E C 1.963 178.525 176.600 -0.064 0.000 0.989 83 E CA 1.103 57.518 56.400 0.025 0.000 0.800 83 E CB -0.925 28.770 29.700 -0.008 0.000 0.746 83 E HN 0.262 nan 8.360 nan 0.000 0.452 84 R N -0.418 119.994 120.500 -0.147 0.000 2.091 84 R HA -0.112 4.232 4.340 0.007 0.000 0.238 84 R C 2.115 178.265 176.300 -0.251 0.000 1.136 84 R CA 1.306 57.249 56.100 -0.262 0.000 0.959 84 R CB -0.467 29.515 30.300 -0.530 0.000 0.856 84 R HN 0.147 nan 8.270 nan 0.000 0.437 85 F N 0.869 120.630 119.950 -0.315 0.000 2.084 85 F HA -0.177 4.354 4.527 0.006 0.000 0.296 85 F C 2.801 178.112 175.800 -0.815 0.000 1.111 85 F CA 1.547 59.106 58.000 -0.735 0.000 1.224 85 F CB -0.735 37.355 39.000 -1.517 0.000 0.991 85 F HN -0.081 nan 8.300 nan 0.000 0.471 86 S N -0.301 115.221 115.700 -0.297 0.000 2.374 86 S HA -0.307 4.167 4.470 0.007 0.000 0.227 86 S C 2.265 176.841 174.600 -0.039 0.000 1.037 86 S CA 1.904 60.124 58.200 0.034 0.000 1.024 86 S CB -0.454 62.894 63.200 0.247 0.000 0.861 86 S HN 0.413 nan 8.310 nan 0.000 0.456 87 K N 0.130 120.472 120.400 -0.097 0.000 2.097 87 K HA -0.004 4.320 4.320 0.007 0.000 0.205 87 K C 1.914 178.431 176.600 -0.139 0.000 1.050 87 K CA 1.298 57.519 56.287 -0.110 0.000 0.938 87 K CB -0.143 32.288 32.500 -0.114 0.000 0.718 87 K HN 0.357 nan 8.250 nan 0.000 0.442 88 I N 1.053 121.507 120.570 -0.193 0.000 2.353 88 I HA -0.146 4.028 4.170 0.007 0.000 0.248 88 I C 2.365 178.412 176.117 -0.117 0.000 1.119 88 I CA 1.182 62.362 61.300 -0.200 0.000 1.417 88 I CB -1.094 36.681 38.000 -0.376 0.000 1.078 88 I HN 0.199 nan 8.210 nan 0.000 0.421 89 A N -0.012 122.759 122.820 -0.082 0.000 2.021 89 A HA -0.048 4.276 4.320 0.007 0.000 0.216 89 A C 2.510 180.045 177.584 -0.081 0.000 1.163 89 A CA 1.137 53.196 52.037 0.037 0.000 0.676 89 A CB -0.392 18.753 19.000 0.242 0.000 0.818 89 A HN 0.343 nan 8.150 nan 0.000 0.453 90 S N -0.029 115.513 115.700 -0.264 0.000 2.383 90 S HA -0.036 4.438 4.470 0.007 0.000 0.227 90 S C 0.684 175.112 174.600 -0.287 0.000 1.026 90 S CA 1.036 58.879 58.200 -0.596 0.000 0.981 90 S CB -0.126 62.822 63.200 -0.420 0.000 0.818 90 S HN 0.549 nan 8.310 nan 0.000 0.472 91 K N 2.195 122.509 120.400 -0.143 0.000 2.263 91 K HA 0.190 4.514 4.320 0.007 0.000 0.282 91 K C 1.204 177.787 176.600 -0.029 0.000 1.089 91 K CA -0.032 56.213 56.287 -0.071 0.000 0.907 91 K CB 1.004 33.470 32.500 -0.057 0.000 1.148 91 K HN 0.227 nan 8.250 nan 0.000 0.470 92 T N -0.005 114.547 114.554 -0.004 0.000 2.802 92 T HA -0.326 4.028 4.350 0.007 0.000 0.269 92 T C 1.684 176.397 174.700 0.021 0.000 1.062 92 T CA 1.740 63.854 62.100 0.022 0.000 1.133 92 T CB -0.131 68.755 68.868 0.029 0.000 0.852 92 T HN 0.652 nan 8.240 nan 0.000 0.485 93 Q N 1.713 121.518 119.800 0.009 0.000 2.046 93 Q HA -0.120 4.223 4.340 0.007 0.000 0.200 93 Q C 2.404 178.415 176.000 0.018 0.000 0.975 93 Q CA 2.254 58.064 55.803 0.011 0.000 0.836 93 Q CB -0.768 27.971 28.738 0.002 0.000 0.896 93 Q HN 0.739 nan 8.270 nan 0.000 0.428 94 S N 0.704 116.408 115.700 0.006 0.000 2.436 94 S HA -0.055 4.419 4.470 0.007 0.000 0.228 94 S C 2.020 176.651 174.600 0.053 0.000 1.014 94 S CA 0.777 58.983 58.200 0.010 0.000 0.950 94 S CB -0.278 62.903 63.200 -0.032 0.000 0.784 94 S HN 0.421 nan 8.310 nan 0.000 0.504 95 R N 1.840 122.374 120.500 0.057 0.000 2.066 95 R HA 0.028 4.372 4.340 0.007 0.000 0.232 95 R C 2.658 179.043 176.300 0.142 0.000 1.131 95 R CA 1.179 57.351 56.100 0.119 0.000 0.955 95 R CB -0.268 30.090 30.300 0.096 0.000 0.851 95 R HN 0.375 nan 8.270 nan 0.000 0.432 96 R N -0.205 120.344 120.500 0.082 0.000 2.096 96 R HA -0.097 4.247 4.340 0.007 0.000 0.235 96 R C 1.610 177.945 176.300 0.058 0.000 1.127 96 R CA 1.969 58.103 56.100 0.057 0.000 0.968 96 R CB -0.309 30.013 30.300 0.036 0.000 0.861 96 R HN 0.258 nan 8.270 nan 0.000 0.440 97 T N 0.891 115.489 114.554 0.073 0.000 2.777 97 T HA -0.143 4.211 4.350 0.007 0.000 0.266 97 T C 1.265 176.028 174.700 0.104 0.000 1.040 97 T CA 1.418 63.560 62.100 0.071 0.000 1.141 97 T CB -0.339 68.567 68.868 0.063 0.000 0.868 97 T HN 0.274 nan 8.240 nan 0.000 0.444 98 F N 1.814 121.756 119.950 -0.014 0.000 2.084 98 F HA 0.016 4.547 4.527 0.007 0.000 0.296 98 F C 1.965 177.768 175.800 0.006 0.000 1.111 98 F CA 0.733 58.719 58.000 -0.022 0.000 1.224 98 F CB -0.691 38.284 39.000 -0.041 0.000 0.991 98 F HN 0.075 nan 8.300 nan 0.000 0.471 99 I N 0.512 120.983 120.570 -0.166 0.000 2.118 99 I HA -0.363 3.811 4.170 0.007 0.000 0.241 99 I C 2.531 178.555 176.117 -0.153 0.000 1.070 99 I CA 1.599 62.752 61.300 -0.245 0.000 1.327 99 I CB -0.596 37.358 38.000 -0.078 0.000 1.034 99 I HN 0.102 nan 8.210 nan 0.000 0.405 100 K N 0.621 120.985 120.400 -0.060 0.000 2.209 100 K HA -0.150 4.174 4.320 0.007 0.000 0.204 100 K C 2.196 178.788 176.600 -0.013 0.000 1.048 100 K CA 1.791 58.070 56.287 -0.013 0.000 0.940 100 K CB -0.171 32.335 32.500 0.009 0.000 0.729 100 K HN 0.456 nan 8.250 nan 0.000 0.451 101 S N -0.379 115.290 115.700 -0.052 0.000 2.496 101 S HA -0.014 4.460 4.470 0.007 0.000 0.224 101 S C 2.015 176.607 174.600 -0.014 0.000 0.996 101 S CA 0.302 58.491 58.200 -0.018 0.000 0.927 101 S CB -0.083 63.108 63.200 -0.016 0.000 0.774 101 S HN -0.054 nan 8.310 nan 0.000 0.524 102 V N 3.068 122.927 119.914 -0.092 0.000 2.244 102 V HA -0.018 4.106 4.120 0.007 0.000 0.244 102 V C -0.291 175.867 176.094 0.108 0.000 1.042 102 V CA 1.687 63.975 62.300 -0.020 0.000 1.006 102 V CB -1.731 30.042 31.823 -0.084 0.000 0.641 102 V HN 0.349 nan 8.190 nan 0.000 0.446 103 P HA -0.128 nan 4.420 nan 0.000 0.215 103 P C -1.339 175.986 177.300 0.042 0.000 1.163 103 P CA 2.162 65.269 63.100 0.011 0.000 0.894 103 P CB -1.326 30.382 31.700 0.014 0.000 0.791 104 P HA -0.194 nan 4.420 nan 0.000 0.216 104 P C 1.496 178.859 177.300 0.105 0.000 1.150 104 P CA 1.163 64.302 63.100 0.066 0.000 0.843 104 P CB -0.492 31.254 31.700 0.077 0.000 0.787 105 F N -0.179 119.792 119.950 0.035 0.000 2.051 105 F HA -0.180 4.351 4.527 0.006 0.000 0.296 105 F C 1.974 177.862 175.800 0.146 0.000 1.122 105 F CA 1.449 59.515 58.000 0.110 0.000 1.201 105 F CB -1.056 38.033 39.000 0.148 0.000 0.978 105 F HN -0.263 nan 8.300 nan 0.000 0.472 106 L N 0.341 121.733 121.223 0.281 0.000 2.043 106 L HA -0.225 4.119 4.340 0.007 0.000 0.212 106 L C 2.519 179.428 176.870 0.065 0.000 1.075 106 L CA 1.683 56.644 54.840 0.202 0.000 0.752 106 L CB -1.203 40.928 42.059 0.119 0.000 0.891 106 L HN 0.040 nan 8.230 nan 0.000 0.432 107 R N -1.099 119.396 120.500 -0.009 0.000 2.073 107 R HA -0.121 4.223 4.340 0.007 0.000 0.234 107 R C 2.278 178.503 176.300 -0.125 0.000 1.134 107 R CA 1.854 57.915 56.100 -0.064 0.000 0.952 107 R CB -0.863 29.401 30.300 -0.060 0.000 0.850 107 R HN 0.328 nan 8.270 nan 0.000 0.433 108 T N -0.109 114.327 114.554 -0.196 0.000 2.684 108 T HA -0.128 4.226 4.350 0.007 0.000 0.267 108 T C 1.129 175.568 174.700 -0.436 0.000 1.036 108 T CA 1.470 63.359 62.100 -0.352 0.000 1.148 108 T CB -0.267 68.281 68.868 -0.534 0.000 0.863 108 T HN 0.368 nan 8.240 nan 0.000 0.436 109 H N -0.128 118.819 119.070 -0.205 0.000 2.539 109 H HA 0.325 4.885 4.556 0.007 0.000 0.267 109 H C 1.818 176.924 175.328 -0.370 0.000 0.982 109 H CA 0.574 56.481 56.048 -0.235 0.000 1.146 109 H CB 0.006 29.645 29.762 -0.204 0.000 1.382 109 H HN 0.548 nan 8.280 nan 0.000 0.577 110 G N 0.831 109.510 108.800 -0.203 0.000 2.137 110 G HA2 -0.256 3.708 3.960 0.007 0.000 0.237 110 G HA3 -0.256 3.708 3.960 0.007 0.000 0.237 110 G C -0.251 174.451 174.900 -0.331 0.000 1.002 110 G CA -0.275 44.667 45.100 -0.263 0.000 0.702 110 G HN 0.173 nan 8.290 nan 0.000 0.515 111 F N 0.537 120.413 119.950 -0.123 0.000 2.371 111 F HA 0.441 4.972 4.527 0.006 0.000 0.329 111 F C 1.309 177.054 175.800 -0.092 0.000 1.107 111 F CA -0.501 57.431 58.000 -0.113 0.000 1.137 111 F CB 0.894 39.824 39.000 -0.118 0.000 1.214 111 F HN 0.009 nan 8.300 nan 0.000 0.536 112 D N 0.889 121.379 120.400 0.149 0.000 2.369 112 D HA 0.275 4.919 4.640 0.007 0.000 0.211 112 D C 0.655 176.985 176.300 0.051 0.000 1.077 112 D CA 0.388 54.420 54.000 0.054 0.000 0.842 112 D CB 0.750 41.573 40.800 0.038 0.000 0.947 112 D HN 0.654 nan 8.370 nan 0.000 0.509 113 G N 0.581 109.430 108.800 0.081 0.000 2.349 113 G HA2 0.381 4.345 3.960 0.007 0.000 0.294 113 G HA3 0.381 4.345 3.960 0.007 0.000 0.294 113 G C -2.333 172.604 174.900 0.061 0.000 1.380 113 G CA -0.814 44.318 45.100 0.052 0.000 0.811 113 G HN 0.051 nan 8.290 nan 0.000 0.519 114 L N 0.248 121.555 121.223 0.140 0.000 2.346 114 L HA 0.849 5.193 4.340 0.007 0.000 0.276 114 L C -1.257 175.674 176.870 0.102 0.000 1.006 114 L CA -0.623 54.295 54.840 0.131 0.000 0.817 114 L CB 2.210 44.420 42.059 0.251 0.000 1.272 114 L HN 0.612 nan 8.230 nan 0.000 0.421 115 D N 3.580 124.031 120.400 0.085 0.000 2.391 115 D HA 0.404 5.048 4.640 0.007 0.000 0.245 115 D C -1.255 175.135 176.300 0.150 0.000 1.069 115 D CA -0.144 53.908 54.000 0.087 0.000 0.831 115 D CB 1.156 42.024 40.800 0.114 0.000 1.204 115 D HN 0.532 nan 8.370 nan 0.000 0.503 116 L N 3.189 124.486 121.223 0.122 0.000 2.261 116 L HA 0.557 4.901 4.340 0.007 0.000 0.289 116 L C 0.453 177.381 176.870 0.096 0.000 1.059 116 L CA -0.654 54.269 54.840 0.138 0.000 0.816 116 L CB 1.411 43.535 42.059 0.109 0.000 1.191 116 L HN 0.583 nan 8.230 nan 0.000 0.431 117 A N 4.152 127.021 122.820 0.083 0.000 3.106 117 A HA 0.100 4.424 4.320 0.007 0.000 0.306 117 A C -0.327 177.146 177.584 -0.185 0.000 1.192 117 A CA -0.507 51.508 52.037 -0.037 0.000 0.994 117 A CB -0.184 18.840 19.000 0.039 0.000 1.107 117 A HN 0.756 nan 8.150 nan 0.000 0.585 118 W N 2.055 123.046 121.300 -0.514 0.000 2.774 118 W HA 0.195 4.859 4.660 0.006 0.000 0.353 118 W C -0.796 175.440 176.519 -0.473 0.000 1.373 118 W CA -0.485 56.387 57.345 -0.788 0.000 1.432 118 W CB -0.230 28.550 29.460 -1.133 0.000 1.545 118 W HN 0.334 nan 8.180 nan 0.000 0.531 119 L N 9.798 130.956 121.223 -0.109 0.000 2.462 119 L HA -0.019 4.325 4.340 0.007 0.000 0.283 119 L C -0.664 176.007 176.870 -0.332 0.000 1.166 119 L CA -0.245 54.274 54.840 -0.534 0.000 0.964 119 L CB -1.020 40.542 42.059 -0.827 0.000 1.294 119 L HN 0.269 nan 8.230 nan 0.000 0.449 120 Y N 1.145 121.461 120.300 0.026 0.000 2.740 120 Y HA -0.143 4.411 4.550 0.006 0.000 0.042 120 Y C -2.456 173.297 175.900 -0.246 0.000 1.950 120 Y CA -1.390 56.668 58.100 -0.071 0.000 1.238 120 Y CB -1.690 36.796 38.460 0.044 0.000 1.901 120 Y HN 0.469 nan 8.280 nan 0.000 0.287 121 P HA 0.537 nan 4.420 nan 0.000 0.281 121 P C 0.616 177.688 177.300 -0.380 0.000 1.249 121 P CA 0.142 62.734 63.100 -0.846 0.000 0.810 121 P CB 1.352 32.138 31.700 -1.523 0.000 1.008 122 G N 0.794 109.483 108.800 -0.186 0.000 2.531 122 G HA2 0.186 4.150 3.960 0.007 0.000 0.313 122 G HA3 0.186 4.150 3.960 0.007 0.000 0.313 122 G C 0.785 175.610 174.900 -0.125 0.000 1.238 122 G CA -0.551 44.493 45.100 -0.093 0.000 0.994 122 G HN 0.390 nan 8.290 nan 0.000 0.493 123 R N -0.581 119.875 120.500 -0.074 0.000 2.091 123 R HA -0.077 4.267 4.340 0.007 0.000 0.238 123 R C 2.437 178.700 176.300 -0.061 0.000 1.136 123 R CA 1.265 57.323 56.100 -0.071 0.000 0.959 123 R CB -0.144 30.131 30.300 -0.041 0.000 0.856 123 R HN 0.491 nan 8.270 nan 0.000 0.437 124 R N -0.071 120.418 120.500 -0.019 0.000 2.339 124 R HA -0.038 4.306 4.340 0.007 0.000 0.199 124 R C 0.749 177.077 176.300 0.047 0.000 1.018 124 R CA 0.635 56.746 56.100 0.018 0.000 1.036 124 R CB 0.127 30.465 30.300 0.064 0.000 0.899 124 R HN 0.321 nan 8.270 nan 0.000 0.473 125 D N 0.408 120.799 120.400 -0.013 0.000 2.355 125 D HA -0.057 4.587 4.640 0.007 0.000 0.206 125 D C 1.545 177.726 176.300 -0.198 0.000 1.010 125 D CA 0.344 54.340 54.000 -0.006 0.000 0.875 125 D CB 0.191 40.925 40.800 -0.110 0.000 0.966 125 D HN 0.117 nan 8.370 nan 0.000 0.512 126 K N 1.671 121.914 120.400 -0.262 0.000 2.052 126 K HA -0.243 4.081 4.320 0.007 0.000 0.215 126 K C 2.120 178.587 176.600 -0.222 0.000 1.053 126 K CA 1.300 57.425 56.287 -0.269 0.000 0.934 126 K CB 0.100 32.483 32.500 -0.196 0.000 0.717 126 K HN -0.077 nan 8.250 nan 0.000 0.450 127 R N -0.370 119.968 120.500 -0.271 0.000 2.083 127 R HA -0.163 4.181 4.340 0.007 0.000 0.237 127 R C 2.308 178.460 176.300 -0.247 0.000 1.137 127 R CA 1.997 57.917 56.100 -0.300 0.000 0.951 127 R CB -0.379 29.652 30.300 -0.447 0.000 0.851 127 R HN 0.527 nan 8.270 nan 0.000 0.434 128 H N 0.294 119.378 119.070 0.023 0.000 2.423 128 H HA -0.101 4.459 4.556 0.006 0.000 0.297 128 H C 2.103 177.499 175.328 0.114 0.000 1.075 128 H CA 0.847 56.947 56.048 0.088 0.000 1.342 128 H CB -0.285 29.572 29.762 0.158 0.000 1.395 128 H HN 0.236 nan 8.280 nan 0.000 0.530 129 L N 0.683 121.964 121.223 0.097 0.000 2.017 129 L HA -0.168 4.176 4.340 0.007 0.000 0.208 129 L C 2.044 178.943 176.870 0.049 0.000 1.073 129 L CA 1.494 56.354 54.840 0.033 0.000 0.745 129 L CB -0.418 41.457 42.059 -0.307 0.000 0.894 129 L HN 0.202 nan 8.230 nan 0.000 0.432 130 T N 0.235 114.793 114.554 0.006 0.000 2.720 130 T HA -0.196 4.158 4.350 0.007 0.000 0.268 130 T C 1.905 176.633 174.700 0.047 0.000 1.037 130 T CA 1.394 63.513 62.100 0.031 0.000 1.144 130 T CB -0.356 68.518 68.868 0.010 0.000 0.864 130 T HN 0.557 nan 8.240 nan 0.000 0.444 131 A N 1.296 124.152 122.820 0.060 0.000 1.883 131 A HA -0.042 4.282 4.320 0.007 0.000 0.217 131 A C 2.244 179.865 177.584 0.061 0.000 1.186 131 A CA 1.366 53.441 52.037 0.063 0.000 0.624 131 A CB -0.881 18.187 19.000 0.114 0.000 0.822 131 A HN 0.386 nan 8.150 nan 0.000 0.444 132 L N 0.026 121.321 121.223 0.119 0.000 1.989 132 L HA -0.144 4.200 4.340 0.007 0.000 0.211 132 L C 2.473 179.373 176.870 0.050 0.000 1.071 132 L CA 2.155 57.077 54.840 0.136 0.000 0.749 132 L CB -0.725 41.480 42.059 0.243 0.000 0.890 132 L HN 0.175 nan 8.230 nan 0.000 0.431 133 V N -0.256 119.682 119.914 0.040 0.000 2.343 133 V HA -0.322 3.802 4.120 0.007 0.000 0.247 133 V C 2.650 178.672 176.094 -0.120 0.000 1.051 133 V CA 2.143 64.436 62.300 -0.012 0.000 1.036 133 V CB -0.704 31.150 31.823 0.051 0.000 0.654 133 V HN 0.514 nan 8.190 nan 0.000 0.451 134 K N 0.008 120.314 120.400 -0.158 0.000 2.002 134 K HA -0.225 4.099 4.320 0.007 0.000 0.209 134 K C 2.177 178.605 176.600 -0.285 0.000 1.048 134 K CA 2.002 58.051 56.287 -0.397 0.000 0.930 134 K CB -0.124 32.215 32.500 -0.269 0.000 0.714 134 K HN 0.537 nan 8.250 nan 0.000 0.438 135 E N -0.009 120.099 120.200 -0.154 0.000 2.107 135 E HA -0.191 4.163 4.350 0.007 0.000 0.191 135 E C 1.891 178.396 176.600 -0.159 0.000 0.982 135 E CA 1.152 57.482 56.400 -0.116 0.000 0.809 135 E CB -0.031 29.641 29.700 -0.046 0.000 0.756 135 E HN 0.228 nan 8.360 nan 0.000 0.459 136 M N 1.318 120.793 119.600 -0.209 0.000 2.067 136 M HA -0.183 4.301 4.480 0.007 0.000 0.260 136 M C 2.027 177.975 176.300 -0.586 0.000 1.069 136 M CA 1.699 56.761 55.300 -0.396 0.000 1.117 136 M CB -0.055 32.304 32.600 -0.401 0.000 1.334 136 M HN -0.209 nan 8.290 nan 0.000 0.407 137 K N 0.335 120.478 120.400 -0.427 0.000 2.063 137 K HA -0.041 4.283 4.320 0.007 0.000 0.208 137 K C 1.788 178.306 176.600 -0.137 0.000 1.048 137 K CA 2.031 58.145 56.287 -0.288 0.000 0.928 137 K CB -0.911 31.500 32.500 -0.148 0.000 0.713 137 K HN 0.420 nan 8.250 nan 0.000 0.442 138 A N 0.503 123.236 122.820 -0.144 0.000 1.908 138 A HA -0.193 4.131 4.320 0.007 0.000 0.218 138 A C 2.160 179.742 177.584 -0.003 0.000 1.181 138 A CA 2.066 54.066 52.037 -0.062 0.000 0.627 138 A CB -0.748 18.206 19.000 -0.077 0.000 0.818 138 A HN 0.528 nan 8.150 nan 0.000 0.445 139 E N -0.698 119.489 120.200 -0.022 0.000 2.110 139 E HA -0.142 4.212 4.350 0.007 0.000 0.193 139 E C 1.566 178.306 176.600 0.234 0.000 0.988 139 E CA 1.227 57.669 56.400 0.069 0.000 0.804 139 E CB -0.410 29.315 29.700 0.041 0.000 0.745 139 E HN 0.499 nan 8.360 nan 0.000 0.458 140 F N 0.536 120.478 119.950 -0.013 0.000 2.134 140 F HA 0.026 4.557 4.527 0.006 0.000 0.299 140 F C 2.367 178.170 175.800 0.004 0.000 1.097 140 F CA 0.937 58.935 58.000 -0.003 0.000 1.264 140 F CB -1.397 37.604 39.000 0.002 0.000 1.001 140 F HN 0.168 nan 8.300 nan 0.000 0.479 141 A N -0.273 122.665 122.820 0.197 0.000 1.933 141 A HA -0.203 4.121 4.320 0.007 0.000 0.218 141 A C 2.364 179.995 177.584 0.079 0.000 1.175 141 A CA 1.697 53.801 52.037 0.112 0.000 0.628 141 A CB -0.721 18.327 19.000 0.080 0.000 0.814 141 A HN 0.280 nan 8.150 nan 0.000 0.444 142 R N -0.467 120.080 120.500 0.078 0.000 2.075 142 R HA -0.108 4.236 4.340 0.007 0.000 0.232 142 R C 2.253 178.583 176.300 0.049 0.000 1.126 142 R CA 1.474 57.607 56.100 0.054 0.000 0.963 142 R CB -0.213 30.116 30.300 0.049 0.000 0.858 142 R HN 0.585 nan 8.270 nan 0.000 0.435 143 E N 0.113 120.351 120.200 0.064 0.000 2.153 143 E HA -0.154 4.200 4.350 0.007 0.000 0.194 143 E C 1.500 178.109 176.600 0.015 0.000 0.988 143 E CA 1.221 57.642 56.400 0.035 0.000 0.811 143 E CB 0.006 29.724 29.700 0.030 0.000 0.746 143 E HN 0.439 nan 8.360 nan 0.000 0.466 144 A N 0.760 123.593 122.820 0.022 0.000 2.121 144 A HA -0.163 4.161 4.320 0.007 0.000 0.218 144 A C 1.988 179.579 177.584 0.011 0.000 1.154 144 A CA 0.938 52.981 52.037 0.010 0.000 0.679 144 A CB -0.365 18.648 19.000 0.022 0.000 0.795 144 A HN 0.292 nan 8.150 nan 0.000 0.458 145 Q N -0.523 119.287 119.800 0.018 0.000 2.234 145 Q HA -0.120 4.224 4.340 0.007 0.000 0.206 145 Q C 1.969 177.974 176.000 0.008 0.000 0.980 145 Q CA 1.151 56.962 55.803 0.014 0.000 0.869 145 Q CB -0.387 28.361 28.738 0.017 0.000 0.912 145 Q HN 0.684 nan 8.270 nan 0.000 0.436 146 A N 0.325 123.148 122.820 0.004 0.000 2.263 146 A HA 0.204 4.527 4.320 0.007 0.000 0.205 146 A C 1.305 178.886 177.584 -0.005 0.000 1.226 146 A CA 0.761 52.798 52.037 -0.001 0.000 0.810 146 A CB -0.724 18.274 19.000 -0.004 0.000 0.784 146 A HN 0.465 nan 8.150 nan 0.000 0.486 147 G N -1.624 107.174 108.800 -0.003 0.000 2.182 147 G HA2 -0.152 3.812 3.960 0.007 0.000 0.248 147 G HA3 -0.152 3.812 3.960 0.007 0.000 0.248 147 G C 0.232 175.125 174.900 -0.011 0.000 1.042 147 G CA 0.582 45.679 45.100 -0.006 0.000 0.775 147 G HN 1.149 nan 8.290 nan 0.000 0.501 148 T N -1.024 113.522 114.554 -0.014 0.000 2.906 148 T HA 0.545 4.899 4.350 0.007 0.000 0.295 148 T C 0.100 174.787 174.700 -0.021 0.000 1.061 148 T CA 0.041 62.128 62.100 -0.022 0.000 1.000 148 T CB 1.583 70.431 68.868 -0.032 0.000 1.103 148 T HN 0.491 nan 8.240 nan 0.000 0.486 149 E N 2.407 122.592 120.200 -0.024 0.000 2.558 149 E HA 0.017 4.371 4.350 0.007 0.000 0.255 149 E C 0.370 176.953 176.600 -0.027 0.000 0.968 149 E CA 0.121 56.511 56.400 -0.018 0.000 0.939 149 E CB 0.380 30.069 29.700 -0.020 0.000 0.921 149 E HN 0.431 nan 8.360 nan 0.000 0.477 150 R N 4.554 125.050 120.500 -0.007 0.000 2.538 150 R HA 0.029 4.373 4.340 0.007 0.000 0.282 150 R C -0.282 175.995 176.300 -0.038 0.000 1.009 150 R CA -0.258 55.837 56.100 -0.008 0.000 1.063 150 R CB 0.255 30.583 30.300 0.046 0.000 0.945 150 R HN 0.600 nan 8.270 nan 0.000 0.414 151 L N 5.180 126.307 121.223 -0.161 0.000 2.461 151 L HA 0.101 4.445 4.340 0.007 0.000 0.272 151 L C 0.388 177.244 176.870 -0.024 0.000 1.197 151 L CA -0.052 54.631 54.840 -0.262 0.000 0.836 151 L CB 0.428 41.979 42.059 -0.847 0.000 1.105 151 L HN 0.499 nan 8.230 nan 0.000 0.477 152 L N 3.090 124.350 121.223 0.062 0.000 2.421 152 L HA 0.431 4.775 4.340 0.007 0.000 0.263 152 L C -0.496 176.521 176.870 0.246 0.000 1.122 152 L CA -0.508 54.436 54.840 0.172 0.000 0.804 152 L CB 1.239 43.417 42.059 0.198 0.000 1.150 152 L HN 0.370 nan 8.230 nan 0.000 0.457 153 L N 1.850 123.171 121.223 0.164 0.000 2.482 153 L HA 0.522 4.865 4.340 0.007 0.000 0.269 153 L C -0.367 176.413 176.870 -0.151 0.000 0.967 153 L CA 0.143 55.041 54.840 0.096 0.000 0.851 153 L CB 1.687 43.798 42.059 0.087 0.000 1.242 153 L HN 0.731 nan 8.230 nan 0.000 0.404 154 S N 3.321 118.855 115.700 -0.277 0.000 2.745 154 S HA 1.060 5.534 4.470 0.007 0.000 0.306 154 S C -0.682 173.786 174.600 -0.219 0.000 1.137 154 S CA -0.269 57.616 58.200 -0.524 0.000 0.900 154 S CB 1.940 64.381 63.200 -1.264 0.000 1.176 154 S HN 1.365 nan 8.310 nan 0.000 0.520 155 A N -0.185 122.539 122.820 -0.161 0.000 2.517 155 A HA 0.831 5.155 4.320 0.007 0.000 0.297 155 A C -0.628 176.988 177.584 0.054 0.000 1.050 155 A CA -0.422 51.611 52.037 -0.007 0.000 0.694 155 A CB 1.056 20.060 19.000 0.008 0.000 1.277 155 A HN 1.775 nan 8.150 nan 0.000 0.400 156 A N 1.590 124.468 122.820 0.097 0.000 2.269 156 A HA 0.632 4.956 4.320 0.007 0.000 0.302 156 A C -0.318 177.286 177.584 0.034 0.000 1.266 156 A CA -0.269 51.828 52.037 0.100 0.000 0.894 156 A CB 0.067 19.127 19.000 0.101 0.000 1.147 156 A HN 1.287 nan 8.150 nan 0.000 0.537 157 V N 2.198 122.103 119.914 -0.014 0.000 2.715 157 V HA 0.474 4.598 4.120 0.007 0.000 0.310 157 V C 0.909 176.936 176.094 -0.111 0.000 1.054 157 V CA -0.582 61.635 62.300 -0.139 0.000 0.928 157 V CB 1.905 33.523 31.823 -0.342 0.000 1.007 157 V HN 0.990 nan 8.190 nan 0.000 0.437 158 S N 2.238 117.891 115.700 -0.078 0.000 2.576 158 S HA 0.392 4.866 4.470 0.007 0.000 0.272 158 S C 0.919 175.434 174.600 -0.141 0.000 1.352 158 S CA 0.338 58.520 58.200 -0.030 0.000 1.021 158 S CB 1.155 64.320 63.200 -0.057 0.000 0.887 158 S HN 1.102 nan 8.310 nan 0.000 0.542 159 A N 3.064 125.803 122.820 -0.135 0.000 2.431 159 A HA 0.495 4.819 4.320 0.007 0.000 0.239 159 A C 0.834 178.495 177.584 0.127 0.000 1.230 159 A CA 0.179 52.194 52.037 -0.036 0.000 0.928 159 A CB -0.262 18.654 19.000 -0.140 0.000 1.006 159 A HN 0.930 nan 8.150 nan 0.000 0.520 160 G N -0.202 108.628 108.800 0.050 0.000 2.325 160 G HA2 0.366 4.330 3.960 0.007 0.000 0.298 160 G HA3 0.366 4.330 3.960 0.007 0.000 0.298 160 G C 0.630 175.579 174.900 0.082 0.000 1.134 160 G CA -0.183 45.000 45.100 0.138 0.000 0.876 160 G HN 0.306 nan 8.290 nan 0.000 0.452 161 K N 2.229 122.664 120.400 0.058 0.000 2.015 161 K HA -0.190 4.134 4.320 0.007 0.000 0.216 161 K C 2.211 178.772 176.600 -0.065 0.000 1.052 161 K CA 1.515 57.737 56.287 -0.109 0.000 0.937 161 K CB -0.203 32.010 32.500 -0.478 0.000 0.719 161 K HN 0.623 nan 8.250 nan 0.000 0.446 162 I N 0.708 121.234 120.570 -0.073 0.000 2.163 162 I HA -0.309 3.865 4.170 0.007 0.000 0.243 162 I C 2.529 178.645 176.117 -0.003 0.000 1.085 162 I CA 1.345 62.619 61.300 -0.043 0.000 1.347 162 I CB -0.494 37.487 38.000 -0.032 0.000 1.044 162 I HN 0.337 nan 8.210 nan 0.000 0.408 163 A N 0.985 123.804 122.820 -0.002 0.000 1.940 163 A HA -0.189 4.135 4.320 0.007 0.000 0.219 163 A C 2.287 179.951 177.584 0.135 0.000 1.176 163 A CA 1.607 53.646 52.037 0.004 0.000 0.631 163 A CB -0.774 18.164 19.000 -0.103 0.000 0.814 163 A HN 0.410 nan 8.150 nan 0.000 0.446 164 I N -0.383 120.273 120.570 0.144 0.000 2.202 164 I HA -0.195 3.979 4.170 0.007 0.000 0.242 164 I C 1.828 178.078 176.117 0.221 0.000 1.091 164 I CA 1.400 62.833 61.300 0.222 0.000 1.368 164 I CB -0.471 37.618 38.000 0.148 0.000 1.058 164 I HN 0.223 nan 8.210 nan 0.000 0.410 165 D N 0.508 120.997 120.400 0.148 0.000 2.144 165 D HA -0.170 4.474 4.640 0.007 0.000 0.199 165 D C 2.206 178.532 176.300 0.043 0.000 0.984 165 D CA 0.981 55.040 54.000 0.098 0.000 0.834 165 D CB -0.249 40.593 40.800 0.070 0.000 0.955 165 D HN 0.230 nan 8.370 nan 0.000 0.465 166 R N -0.003 120.513 120.500 0.025 0.000 2.062 166 R HA -0.047 4.297 4.340 0.007 0.000 0.231 166 R C 1.790 178.037 176.300 -0.088 0.000 1.136 166 R CA 1.573 57.656 56.100 -0.028 0.000 0.948 166 R CB -0.185 30.093 30.300 -0.035 0.000 0.845 166 R HN 0.188 nan 8.270 nan 0.000 0.430 167 G N -1.527 107.183 108.800 -0.150 0.000 3.377 167 G HA2 0.131 4.095 3.960 0.007 0.000 0.257 167 G HA3 0.131 4.095 3.960 0.007 0.000 0.257 167 G C -0.656 173.908 174.900 -0.560 0.000 1.038 167 G CA -0.268 44.587 45.100 -0.408 0.000 0.809 167 G HN 0.134 nan 8.290 nan 0.000 0.526 168 Y N 0.031 120.253 120.300 -0.130 0.000 2.376 168 Y HA 0.425 4.979 4.550 0.006 0.000 0.340 168 Y C -0.828 175.014 175.900 -0.097 0.000 0.965 168 Y CA -1.479 56.546 58.100 -0.124 0.000 1.078 168 Y CB 2.283 40.682 38.460 -0.102 0.000 1.193 168 Y HN -0.087 nan 8.280 nan 0.000 0.452 169 D N 3.917 124.348 120.400 0.051 0.000 2.557 169 D HA 0.177 4.821 4.640 0.007 0.000 0.236 169 D C 0.978 177.285 176.300 0.012 0.000 1.154 169 D CA 0.038 54.043 54.000 0.007 0.000 0.985 169 D CB 0.238 41.026 40.800 -0.020 0.000 1.010 169 D HN 0.453 nan 8.370 nan 0.000 0.516 170 I N 1.674 122.245 120.570 0.002 0.000 2.118 170 I HA -0.301 3.873 4.170 0.007 0.000 0.241 170 I C 2.345 178.430 176.117 -0.055 0.000 1.070 170 I CA 1.108 62.386 61.300 -0.036 0.000 1.327 170 I CB -1.379 36.569 38.000 -0.088 0.000 1.034 170 I HN 0.328 nan 8.210 nan 0.000 0.405 171 A N 0.124 122.904 122.820 -0.067 0.000 1.948 171 A HA -0.238 4.086 4.320 0.007 0.000 0.220 171 A C 2.252 179.791 177.584 -0.074 0.000 1.177 171 A CA 1.492 53.485 52.037 -0.073 0.000 0.636 171 A CB -0.446 18.512 19.000 -0.070 0.000 0.815 171 A HN 0.484 nan 8.150 nan 0.000 0.449 172 Q N -0.204 119.566 119.800 -0.050 0.000 1.969 172 Q HA -0.112 4.231 4.340 0.007 0.000 0.198 172 Q C 2.319 178.290 176.000 -0.047 0.000 0.978 172 Q CA 1.712 57.490 55.803 -0.042 0.000 0.830 172 Q CB -0.633 28.110 28.738 0.009 0.000 0.896 172 Q HN 0.933 nan 8.270 nan 0.000 0.431 173 I N -1.574 119.003 120.570 0.012 0.000 2.614 173 I HA -0.116 4.058 4.170 0.007 0.000 0.258 173 I C 1.916 178.025 176.117 -0.013 0.000 1.189 173 I CA 1.001 62.330 61.300 0.049 0.000 1.462 173 I CB -0.320 37.719 38.000 0.064 0.000 1.092 173 I HN -0.130 nan 8.210 nan 0.000 0.442 174 S N 1.888 117.556 115.700 -0.054 0.000 2.399 174 S HA -0.160 4.314 4.470 0.007 0.000 0.231 174 S C 2.052 176.597 174.600 -0.093 0.000 1.022 174 S CA 1.728 59.893 58.200 -0.059 0.000 0.983 174 S CB -0.460 62.703 63.200 -0.062 0.000 0.803 174 S HN 0.667 nan 8.310 nan 0.000 0.480 175 R N 0.295 120.676 120.500 -0.199 0.000 2.276 175 R HA 0.035 4.379 4.340 0.007 0.000 0.203 175 R C 1.075 177.174 176.300 -0.335 0.000 1.017 175 R CA 1.136 57.064 56.100 -0.286 0.000 1.010 175 R CB -0.322 29.751 30.300 -0.379 0.000 0.900 175 R HN 0.426 nan 8.270 nan 0.000 0.469 176 H N 0.112 119.179 119.070 -0.006 0.000 2.729 176 H HA 0.298 4.858 4.556 0.006 0.000 0.263 176 H C 0.515 175.835 175.328 -0.014 0.000 0.961 176 H CA -0.131 55.911 56.048 -0.010 0.000 1.217 176 H CB 0.476 30.225 29.762 -0.021 0.000 1.447 176 H HN 0.044 nan 8.280 nan 0.000 0.496 177 L N 1.404 122.670 121.223 0.073 0.000 2.395 177 L HA 0.077 4.421 4.340 0.007 0.000 0.269 177 L C 1.295 178.175 176.870 0.017 0.000 1.133 177 L CA -0.260 54.589 54.840 0.015 0.000 0.812 177 L CB 1.121 43.167 42.059 -0.022 0.000 1.125 177 L HN 0.005 nan 8.230 nan 0.000 0.452 178 D N 1.353 121.748 120.400 -0.009 0.000 2.162 178 D HA 0.018 4.662 4.640 0.007 0.000 0.203 178 D C -0.199 176.219 176.300 0.197 0.000 0.967 178 D CA 1.378 55.430 54.000 0.086 0.000 0.840 178 D CB 0.359 41.237 40.800 0.131 0.000 0.972 178 D HN 0.338 nan 8.370 nan 0.000 0.482 179 F N -1.208 118.758 119.950 0.026 0.000 2.678 179 F HA 0.516 5.047 4.527 0.006 0.000 0.308 179 F C -1.646 174.170 175.800 0.026 0.000 1.118 179 F CA -1.332 56.674 58.000 0.010 0.000 0.959 179 F CB 0.969 39.955 39.000 -0.023 0.000 1.305 179 F HN -0.388 nan 8.300 nan 0.000 0.443 180 I N 2.290 123.008 120.570 0.246 0.000 2.418 180 I HA 0.375 4.549 4.170 0.007 0.000 0.287 180 I C -0.633 175.614 176.117 0.218 0.000 1.008 180 I CA -0.783 60.601 61.300 0.140 0.000 1.104 180 I CB 2.099 40.131 38.000 0.053 0.000 1.264 180 I HN 0.626 nan 8.210 nan 0.000 0.438 181 S N 6.860 122.698 115.700 0.230 0.000 2.475 181 S HA 0.466 4.940 4.470 0.007 0.000 0.281 181 S C -0.153 174.519 174.600 0.120 0.000 1.198 181 S CA -0.540 57.804 58.200 0.241 0.000 1.063 181 S CB 0.776 64.187 63.200 0.351 0.000 0.972 181 S HN 0.379 nan 8.310 nan 0.000 0.486 182 L N 4.311 125.589 121.223 0.091 0.000 2.261 182 L HA 0.303 4.647 4.340 0.007 0.000 0.289 182 L C 0.047 176.869 176.870 -0.080 0.000 1.059 182 L CA -0.411 54.433 54.840 0.006 0.000 0.816 182 L CB 0.532 42.613 42.059 0.036 0.000 1.191 182 L HN 0.585 nan 8.230 nan 0.000 0.431 183 L N 4.118 125.221 121.223 -0.200 0.000 2.869 183 L HA -0.018 4.326 4.340 0.007 0.000 0.240 183 L C 1.193 177.641 176.870 -0.704 0.000 1.448 183 L CA -0.086 54.428 54.840 -0.542 0.000 1.158 183 L CB -0.970 40.873 42.059 -0.361 0.000 1.497 183 L HN 0.673 nan 8.230 nan 0.000 0.447 184 T N -2.956 111.318 114.554 -0.466 0.000 3.792 184 T HA 0.023 4.377 4.350 0.007 0.000 0.233 184 T C 0.382 174.951 174.700 -0.218 0.000 0.860 184 T CA -0.163 61.749 62.100 -0.312 0.000 0.915 184 T CB -0.788 68.118 68.868 0.064 0.000 1.216 184 T HN 0.542 nan 8.240 nan 0.000 0.664 185 Y N -2.349 117.846 120.300 -0.176 0.000 2.863 185 Y HA 0.493 5.046 4.550 0.007 0.000 0.254 185 Y C -0.085 175.887 175.900 0.122 0.000 1.124 185 Y CA -1.675 56.444 58.100 0.032 0.000 1.203 185 Y CB -0.207 38.334 38.460 0.134 0.000 1.269 185 Y HN 0.303 nan 8.280 nan 0.000 0.586 186 D N 0.423 120.760 120.400 -0.105 0.000 2.957 186 D HA 0.203 4.847 4.640 0.007 0.000 0.352 186 D C -0.079 176.215 176.300 -0.011 0.000 1.352 186 D CA -0.040 54.000 54.000 0.066 0.000 0.831 186 D CB -0.109 40.724 40.800 0.054 0.000 1.147 186 D HN 0.225 nan 8.370 nan 0.000 0.467 187 F N 0.036 120.122 119.950 0.227 0.000 2.387 187 F HA 0.091 4.622 4.527 0.006 0.000 0.294 187 F C 1.538 177.427 175.800 0.147 0.000 1.093 187 F CA 0.276 58.368 58.000 0.155 0.000 1.420 187 F CB -0.394 38.678 39.000 0.121 0.000 1.086 187 F HN 0.235 nan 8.300 nan 0.000 0.531 188 H N -0.076 119.172 119.070 0.297 0.000 2.690 188 H HA 0.327 4.887 4.556 0.006 0.000 0.365 188 H C 0.079 175.408 175.328 0.002 0.000 1.142 188 H CA 0.296 56.419 56.048 0.125 0.000 1.417 188 H CB 1.139 31.029 29.762 0.212 0.000 1.446 188 H HN 0.179 nan 8.280 nan 0.000 0.599 189 G N 1.778 110.176 108.800 -0.670 0.000 2.356 189 G HA2 0.355 4.319 3.960 0.007 0.000 0.312 189 G HA3 0.355 4.319 3.960 0.007 0.000 0.312 189 G C 0.861 175.400 174.900 -0.601 0.000 1.096 189 G CA 0.088 44.730 45.100 -0.762 0.000 0.950 189 G HN 0.809 nan 8.290 nan 0.000 0.428 190 A N 3.501 126.261 122.820 -0.099 0.000 2.194 190 A HA -0.112 4.212 4.320 0.007 0.000 0.220 190 A C 1.922 179.560 177.584 0.089 0.000 1.162 190 A CA 1.564 53.642 52.037 0.068 0.000 0.674 190 A CB -0.592 18.485 19.000 0.128 0.000 0.789 190 A HN 0.931 nan 8.150 nan 0.000 0.470 191 W N -0.851 120.468 121.300 0.032 0.000 2.407 191 W HA 0.121 4.785 4.660 0.007 0.000 0.305 191 W C 0.750 177.265 176.519 -0.006 0.000 1.196 191 W CA 0.190 57.540 57.345 0.009 0.000 1.311 191 W CB -0.550 28.903 29.460 -0.011 0.000 1.135 191 W HN 0.066 nan 8.180 nan 0.000 0.514 192 R N 1.581 122.050 120.500 -0.052 0.000 2.832 192 R HA 0.130 4.474 4.340 0.007 0.000 0.271 192 R C 0.676 176.895 176.300 -0.135 0.000 0.996 192 R CA -0.719 55.368 56.100 -0.022 0.000 0.977 192 R CB 1.226 31.582 30.300 0.093 0.000 1.168 192 R HN 0.154 nan 8.270 nan 0.000 0.482 193 Q N 0.048 119.802 119.800 -0.077 0.000 2.634 193 Q HA 0.071 4.415 4.340 0.007 0.000 0.222 193 Q C -0.882 174.997 176.000 -0.201 0.000 1.004 193 Q CA 0.266 55.999 55.803 -0.117 0.000 0.965 193 Q CB -0.458 28.244 28.738 -0.060 0.000 1.586 193 Q HN 0.468 nan 8.270 nan 0.000 0.409 194 T N -2.631 111.749 114.554 -0.289 0.000 2.933 194 T HA 0.374 4.728 4.350 0.007 0.000 0.305 194 T C -0.230 174.144 174.700 -0.543 0.000 1.092 194 T CA -0.893 61.002 62.100 -0.341 0.000 1.008 194 T CB 1.534 70.259 68.868 -0.239 0.000 1.102 194 T HN 0.107 nan 8.240 nan 0.000 0.469 195 V N 1.841 121.326 119.914 -0.715 0.000 2.788 195 V HA 0.557 4.681 4.120 0.007 0.000 0.307 195 V C 0.939 176.543 176.094 -0.818 0.000 1.069 195 V CA 1.465 63.086 62.300 -1.131 0.000 1.173 195 V CB 0.765 31.731 31.823 -1.429 0.000 0.925 195 V HN 1.359 nan 8.190 nan 0.000 0.492 196 G N 3.531 111.799 108.800 -0.886 0.000 2.556 196 G HA2 0.321 4.285 3.960 0.007 0.000 0.294 196 G HA3 0.321 4.285 3.960 0.007 0.000 0.294 196 G C -1.654 173.172 174.900 -0.122 0.000 1.516 196 G CA -0.702 44.119 45.100 -0.465 0.000 0.824 196 G HN 0.681 nan 8.290 nan 0.000 0.535 197 H N 0.013 119.183 119.070 0.167 0.000 2.502 197 H HA 0.290 4.850 4.556 0.007 0.000 0.327 197 H C 1.295 176.782 175.328 0.264 0.000 1.099 197 H CA 0.266 56.498 56.048 0.307 0.000 1.323 197 H CB 1.480 31.432 29.762 0.317 0.000 1.450 197 H HN 0.821 nan 8.280 nan 0.000 0.502 198 H N 0.512 119.837 119.070 0.425 0.000 2.544 198 H HA 0.106 4.666 4.556 0.007 0.000 0.269 198 H C 0.519 176.148 175.328 0.502 0.000 0.970 198 H CA 0.503 56.811 56.048 0.434 0.000 1.219 198 H CB 0.472 30.409 29.762 0.291 0.000 1.421 198 H HN 0.284 nan 8.280 nan 0.000 0.555 199 S N -0.444 115.291 115.700 0.059 0.000 2.558 199 S HA 0.380 4.854 4.470 0.007 0.000 0.238 199 S C -2.975 171.594 174.600 -0.051 0.000 1.183 199 S CA -1.424 56.826 58.200 0.083 0.000 1.185 199 S CB 0.324 63.464 63.200 -0.100 0.000 1.003 199 S HN 0.055 nan 8.310 nan 0.000 0.478 200 P HA 0.117 nan 4.420 nan 0.000 0.269 200 P C 0.740 177.898 177.300 -0.236 0.000 1.209 200 P CA -0.513 62.462 63.100 -0.208 0.000 0.776 200 P CB 0.679 32.271 31.700 -0.180 0.000 0.876 201 L N 2.959 123.987 121.223 -0.326 0.000 2.168 201 L HA 0.328 4.672 4.340 0.007 0.000 0.203 201 L C 0.136 176.563 176.870 -0.737 0.000 1.078 201 L CA 1.609 56.102 54.840 -0.578 0.000 0.780 201 L CB -0.451 41.186 42.059 -0.703 0.000 0.939 201 L HN 0.142 nan 8.230 nan 0.000 0.451 202 F N -0.342 119.492 119.950 -0.194 0.000 2.575 202 F HA 0.418 4.949 4.527 0.006 0.000 0.330 202 F C 1.694 177.396 175.800 -0.163 0.000 1.056 202 F CA -0.740 57.166 58.000 -0.157 0.000 0.964 202 F CB 0.902 39.840 39.000 -0.105 0.000 1.258 202 F HN -0.110 nan 8.300 nan 0.000 0.484 203 R N 1.199 121.767 120.500 0.113 0.000 2.091 203 R HA 0.161 4.505 4.340 0.007 0.000 0.238 203 R C 0.380 176.638 176.300 -0.070 0.000 1.136 203 R CA 0.900 56.980 56.100 -0.034 0.000 0.959 203 R CB -0.882 29.402 30.300 -0.026 0.000 0.856 203 R HN 0.925 nan 8.270 nan 0.000 0.437 204 G N 2.522 111.306 108.800 -0.027 0.000 3.313 204 G HA2 -0.233 3.731 3.960 0.007 0.000 0.563 204 G HA3 -0.233 3.731 3.960 0.007 0.000 0.563 204 G C -0.137 174.720 174.900 -0.072 0.000 1.037 204 G CA -0.002 45.062 45.100 -0.060 0.000 0.848 204 G HN 0.696 nan 8.290 nan 0.000 0.416 205 N N 0.128 118.794 118.700 -0.056 0.000 2.668 205 N HA 0.034 4.778 4.740 0.007 0.000 0.201 205 N C 0.932 176.410 175.510 -0.054 0.000 1.408 205 N CA 0.481 53.497 53.050 -0.056 0.000 0.905 205 N CB 0.221 38.678 38.487 -0.049 0.000 1.093 205 N HN 0.281 nan 8.380 nan 0.000 0.453 206 S N -0.187 115.474 115.700 -0.065 0.000 2.952 206 S HA 0.108 4.582 4.470 0.007 0.000 0.251 206 S C -1.082 173.470 174.600 -0.079 0.000 1.021 206 S CA -0.502 57.661 58.200 -0.060 0.000 1.067 206 S CB 0.332 63.507 63.200 -0.041 0.000 1.002 206 S HN 0.367 nan 8.310 nan 0.000 0.574 207 D N 0.768 121.109 120.400 -0.098 0.000 2.362 207 D HA 0.270 4.914 4.640 0.007 0.000 0.228 207 D C 0.831 177.052 176.300 -0.130 0.000 1.326 207 D CA 0.183 54.117 54.000 -0.110 0.000 0.927 207 D CB 1.154 41.880 40.800 -0.124 0.000 1.501 207 D HN 0.173 nan 8.370 nan 0.000 0.519 208 A N 2.393 125.143 122.820 -0.118 0.000 1.883 208 A HA -0.201 4.123 4.320 0.007 0.000 0.222 208 A C 1.395 178.867 177.584 -0.187 0.000 1.339 208 A CA 1.743 53.698 52.037 -0.136 0.000 0.692 208 A CB -0.476 18.462 19.000 -0.104 0.000 0.845 208 A HN 0.456 nan 8.150 nan 0.000 0.467 209 S N -0.837 114.764 115.700 -0.166 0.000 2.572 209 S HA 0.433 4.907 4.470 0.007 0.000 0.279 209 S C 0.519 174.974 174.600 -0.242 0.000 1.341 209 S CA 0.718 58.802 58.200 -0.194 0.000 1.043 209 S CB -0.494 62.637 63.200 -0.115 0.000 0.887 209 S HN 2.319 nan 8.310 nan 0.000 0.516 213 F N 1.037 120.644 119.950 -0.573 0.000 2.748 213 F HA 0.415 4.946 4.527 0.007 0.000 0.299 213 F C 0.596 176.169 175.800 -0.378 0.000 1.154 213 F CA 0.385 57.935 58.000 -0.750 0.000 1.446 213 F CB 0.175 38.809 39.000 -0.611 0.000 1.112 213 F HN -0.092 nan 8.300 nan 0.000 0.584 214 S N 1.472 117.009 115.700 -0.272 0.000 3.548 214 S HA 0.269 4.743 4.470 0.007 0.000 0.195 214 S C -0.314 173.630 174.600 -1.093 0.000 1.432 214 S CA -0.528 57.383 58.200 -0.481 0.000 1.087 214 S CB -1.173 61.942 63.200 -0.142 0.000 1.337 214 S HN 0.556 nan 8.310 nan 0.000 0.505 215 N N -1.387 116.462 118.700 -1.418 0.000 2.745 215 N HA 0.538 5.282 4.740 0.007 0.000 0.256 215 N C 0.436 175.597 175.510 -0.583 0.000 1.268 215 N CA -0.611 51.801 53.050 -1.063 0.000 0.887 215 N CB 0.457 38.678 38.487 -0.444 0.000 1.575 215 N HN -0.072 nan 8.380 nan 0.000 0.496 216 A N 0.870 123.576 122.820 -0.190 0.000 1.884 216 A HA -0.314 4.010 4.320 0.007 0.000 0.219 216 A C 1.687 179.237 177.584 -0.056 0.000 1.197 216 A CA 2.538 54.595 52.037 0.033 0.000 0.637 216 A CB -1.376 17.557 19.000 -0.112 0.000 0.827 216 A HN 0.952 nan 8.150 nan 0.000 0.450 217 D N -2.307 117.943 120.400 -0.251 0.000 2.116 217 D HA -0.250 4.394 4.640 0.007 0.000 0.193 217 D C 1.788 178.176 176.300 0.146 0.000 0.998 217 D CA 1.876 55.840 54.000 -0.060 0.000 0.836 217 D CB -0.286 40.506 40.800 -0.014 0.000 0.951 217 D HN 0.551 nan 8.370 nan 0.000 0.449 218 Y N 0.577 120.893 120.300 0.027 0.000 2.145 218 Y HA -0.135 4.419 4.550 0.007 0.000 0.286 218 Y C 2.212 178.196 175.900 0.140 0.000 1.145 218 Y CA 1.911 60.063 58.100 0.086 0.000 1.148 218 Y CB -0.686 37.807 38.460 0.056 0.000 0.981 218 Y HN 0.074 nan 8.280 nan 0.000 0.507 219 A N -0.509 122.473 122.820 0.270 0.000 1.892 219 A HA -0.220 4.104 4.320 0.007 0.000 0.218 219 A C 2.348 180.022 177.584 0.150 0.000 1.188 219 A CA 2.343 54.539 52.037 0.265 0.000 0.631 219 A CB -1.429 17.796 19.000 0.374 0.000 0.822 219 A HN 0.352 nan 8.150 nan 0.000 0.447 220 V N -0.109 119.893 119.914 0.146 0.000 2.295 220 V HA -0.239 3.885 4.120 0.007 0.000 0.246 220 V C 2.813 178.943 176.094 0.060 0.000 1.049 220 V CA 2.403 64.778 62.300 0.126 0.000 1.024 220 V CB -0.885 31.071 31.823 0.222 0.000 0.648 220 V HN 0.585 nan 8.190 nan 0.000 0.447 221 S N -1.271 114.452 115.700 0.038 0.000 2.383 221 S HA -0.244 4.230 4.470 0.007 0.000 0.229 221 S C 1.864 176.426 174.600 -0.064 0.000 1.030 221 S CA 1.906 60.093 58.200 -0.022 0.000 1.002 221 S CB -0.462 62.715 63.200 -0.038 0.000 0.829 221 S HN 0.648 nan 8.310 nan 0.000 0.467 222 Y N 2.007 122.128 120.300 -0.298 0.000 2.163 222 Y HA -0.063 4.491 4.550 0.007 0.000 0.288 222 Y C 2.296 178.117 175.900 -0.132 0.000 1.136 222 Y CA 1.158 59.095 58.100 -0.273 0.000 1.147 222 Y CB -0.422 37.831 38.460 -0.346 0.000 0.987 222 Y HN 0.107 nan 8.280 nan 0.000 0.509 223 M N -0.327 119.221 119.600 -0.087 0.000 2.108 223 M HA -0.251 4.233 4.480 0.007 0.000 0.261 223 M C 2.276 178.490 176.300 -0.144 0.000 1.066 223 M CA 1.564 56.785 55.300 -0.133 0.000 1.107 223 M CB -1.449 31.124 32.600 -0.045 0.000 1.356 223 M HN 0.347 nan 8.290 nan 0.000 0.406 224 L N -1.196 119.970 121.223 -0.095 0.000 2.046 224 L HA -0.206 4.138 4.340 0.007 0.000 0.208 224 L C 2.844 179.647 176.870 -0.112 0.000 1.077 224 L CA 1.022 55.814 54.840 -0.079 0.000 0.747 224 L CB -0.676 41.356 42.059 -0.045 0.000 0.896 224 L HN 0.282 nan 8.230 nan 0.000 0.432 225 R N 0.259 120.671 120.500 -0.147 0.000 2.081 225 R HA -0.133 4.211 4.340 0.007 0.000 0.235 225 R C 2.011 178.185 176.300 -0.209 0.000 1.131 225 R CA 1.254 57.260 56.100 -0.157 0.000 0.960 225 R CB -0.516 29.694 30.300 -0.149 0.000 0.856 225 R HN 0.213 nan 8.270 nan 0.000 0.436 226 L N -0.179 120.846 121.223 -0.329 0.000 2.633 226 L HA -0.005 4.339 4.340 0.007 0.000 0.235 226 L C 1.408 178.171 176.870 -0.178 0.000 1.163 226 L CA 1.725 56.385 54.840 -0.301 0.000 0.859 226 L CB -0.328 41.489 42.059 -0.402 0.000 0.973 226 L HN 0.574 nan 8.230 nan 0.000 0.451 227 G N -2.328 106.388 108.800 -0.140 0.000 2.201 227 G HA2 -0.172 3.792 3.960 0.007 0.000 0.212 227 G HA3 -0.172 3.792 3.960 0.007 0.000 0.212 227 G C 0.537 175.387 174.900 -0.082 0.000 0.994 227 G CA -0.087 44.954 45.100 -0.098 0.000 0.644 227 G HN 0.646 nan 8.290 nan 0.000 0.508 228 A N 1.226 123.995 122.820 -0.086 0.000 2.454 228 A HA 0.653 4.977 4.320 0.007 0.000 0.260 228 A C -1.659 175.900 177.584 -0.041 0.000 1.106 228 A CA -0.634 51.367 52.037 -0.060 0.000 0.780 228 A CB 0.112 19.078 19.000 -0.056 0.000 1.044 228 A HN 0.165 nan 8.150 nan 0.000 0.498 229 P HA 0.245 nan 4.420 nan 0.000 0.271 229 P C 0.818 178.115 177.300 -0.004 0.000 1.216 229 P CA 0.322 63.412 63.100 -0.018 0.000 0.776 229 P CB 1.112 32.804 31.700 -0.013 0.000 0.881 230 A N 3.880 126.698 122.820 -0.004 0.000 1.978 230 A HA -0.225 4.099 4.320 0.007 0.000 0.220 230 A C 1.574 179.172 177.584 0.022 0.000 1.170 230 A CA 2.030 54.072 52.037 0.008 0.000 0.636 230 A CB -1.544 17.457 19.000 0.002 0.000 0.810 230 A HN 0.796 nan 8.150 nan 0.000 0.448 231 N N -1.686 117.023 118.700 0.015 0.000 2.575 231 N HA 0.000 4.744 4.740 0.007 0.000 0.192 231 N C 0.946 176.479 175.510 0.038 0.000 1.200 231 N CA 0.847 53.908 53.050 0.018 0.000 0.897 231 N CB -0.009 38.479 38.487 0.001 0.000 0.990 231 N HN 0.447 nan 8.380 nan 0.000 0.449 232 K N -0.377 120.054 120.400 0.051 0.000 2.477 232 K HA 0.272 4.596 4.320 0.007 0.000 0.208 232 K C -0.393 176.274 176.600 0.112 0.000 1.117 232 K CA -0.245 56.096 56.287 0.090 0.000 1.039 232 K CB 0.818 33.360 32.500 0.069 0.000 0.937 232 K HN 0.148 nan 8.250 nan 0.000 0.570 233 L N 2.277 123.549 121.223 0.080 0.000 2.276 233 L HA 0.300 4.644 4.340 0.007 0.000 0.286 233 L C -0.684 176.245 176.870 0.098 0.000 1.061 233 L CA -0.663 54.228 54.840 0.086 0.000 0.807 233 L CB 1.478 43.572 42.059 0.059 0.000 1.177 233 L HN -0.206 nan 8.230 nan 0.000 0.429 234 V N 5.255 125.243 119.914 0.123 0.000 2.444 234 V HA 0.315 4.439 4.120 0.007 0.000 0.294 234 V C 0.107 176.281 176.094 0.133 0.000 1.022 234 V CA -0.472 61.897 62.300 0.114 0.000 0.850 234 V CB 1.800 33.691 31.823 0.113 0.000 0.992 234 V HN 0.752 nan 8.190 nan 0.000 0.426 235 M N 3.875 123.552 119.600 0.127 0.000 2.162 235 M HA 0.529 5.013 4.480 0.007 0.000 0.356 235 M C 0.687 177.093 176.300 0.176 0.000 1.303 235 M CA -0.064 55.322 55.300 0.143 0.000 1.116 235 M CB 0.667 33.356 32.600 0.147 0.000 1.632 235 M HN 0.820 nan 8.290 nan 0.000 0.469 236 G N 6.250 115.170 108.800 0.201 0.000 2.380 236 G HA2 0.515 4.479 3.960 0.007 0.000 0.262 236 G HA3 0.515 4.479 3.960 0.007 0.000 0.262 236 G C -0.733 174.406 174.900 0.399 0.000 1.243 236 G CA -0.578 44.730 45.100 0.347 0.000 0.865 236 G HN 0.789 nan 8.290 nan 0.000 0.513 237 I N 4.446 125.234 120.570 0.365 0.000 2.436 237 I HA 0.312 4.486 4.170 0.007 0.000 0.289 237 I C -2.075 174.118 176.117 0.127 0.000 1.010 237 I CA -2.311 59.122 61.300 0.222 0.000 1.098 237 I CB 3.098 41.170 38.000 0.120 0.000 1.266 237 I HN 0.331 nan 8.210 nan 0.000 0.434 238 P HA 0.176 nan 4.420 nan 0.000 0.282 238 P C -0.104 177.107 177.300 -0.148 0.000 1.249 238 P CA -0.224 62.696 63.100 -0.300 0.000 0.806 238 P CB 2.050 33.332 31.700 -0.697 0.000 0.984 239 T N 1.335 115.891 114.554 0.003 0.000 3.044 239 T HA 0.257 4.610 4.350 0.007 0.000 0.260 239 T C 0.351 175.150 174.700 0.165 0.000 1.019 239 T CA -0.001 62.139 62.100 0.066 0.000 0.921 239 T CB -0.406 68.541 68.868 0.130 0.000 1.053 239 T HN 0.414 nan 8.240 nan 0.000 0.533 240 F N -0.266 119.721 119.950 0.063 0.000 2.585 240 F HA 0.893 5.423 4.527 0.006 0.000 0.350 240 F C 0.324 176.173 175.800 0.080 0.000 1.074 240 F CA -1.741 56.282 58.000 0.039 0.000 1.032 240 F CB 0.392 39.386 39.000 -0.009 0.000 1.330 240 F HN -0.117 nan 8.300 nan 0.000 0.495 241 G N 0.013 108.907 108.800 0.156 0.000 2.605 241 G HA2 0.649 4.613 3.960 0.007 0.000 0.296 241 G HA3 0.649 4.613 3.960 0.007 0.000 0.296 241 G C -1.940 172.919 174.900 -0.069 0.000 1.304 241 G CA -1.336 43.785 45.100 0.034 0.000 0.941 241 G HN 0.723 nan 8.290 nan 0.000 0.475 242 R N -0.177 120.177 120.500 -0.244 0.000 2.445 242 R HA 0.594 4.938 4.340 0.007 0.000 0.308 242 R C 0.032 176.076 176.300 -0.427 0.000 0.961 242 R CA -0.378 55.499 56.100 -0.371 0.000 0.862 242 R CB 1.759 31.752 30.300 -0.511 0.000 1.144 242 R HN 0.711 nan 8.270 nan 0.000 0.447 243 S N 2.172 117.573 115.700 -0.498 0.000 2.578 243 S HA 0.712 5.186 4.470 0.007 0.000 0.301 243 S C -0.766 173.485 174.600 -0.582 0.000 1.091 243 S CA -0.647 57.309 58.200 -0.406 0.000 1.032 243 S CB 1.166 64.212 63.200 -0.257 0.000 1.064 243 S HN 0.306 nan 8.310 nan 0.000 0.508 244 F N -0.267 119.763 119.950 0.133 0.000 2.599 244 F HA 0.503 5.033 4.527 0.005 0.000 0.311 244 F C 0.180 176.057 175.800 0.127 0.000 1.076 244 F CA -0.734 57.334 58.000 0.114 0.000 0.937 244 F CB 2.318 41.382 39.000 0.106 0.000 1.282 244 F HN 0.527 nan 8.300 nan 0.000 0.460 245 T N 3.876 118.605 114.554 0.293 0.000 2.753 245 T HA 0.483 4.837 4.350 0.007 0.000 0.297 245 T C 0.088 174.883 174.700 0.160 0.000 0.981 245 T CA -0.512 61.706 62.100 0.198 0.000 0.956 245 T CB 0.139 69.088 68.868 0.135 0.000 0.936 245 T HN 0.298 nan 8.240 nan 0.000 0.463 246 L N 2.229 123.549 121.223 0.162 0.000 2.506 246 L HA 0.197 4.541 4.340 0.007 0.000 0.281 246 L C 1.399 178.304 176.870 0.057 0.000 1.228 246 L CA -0.262 54.633 54.840 0.091 0.000 0.850 246 L CB 0.283 42.416 42.059 0.122 0.000 1.110 246 L HN 0.749 nan 8.230 nan 0.000 0.496 247 A N 1.716 124.545 122.820 0.016 0.000 2.348 247 A HA 0.314 4.638 4.320 0.007 0.000 0.224 247 A C 0.549 178.141 177.584 0.013 0.000 1.227 247 A CA 0.597 52.642 52.037 0.013 0.000 0.885 247 A CB 0.085 19.081 19.000 -0.006 0.000 0.933 247 A HN 0.731 nan 8.150 nan 0.000 0.506 248 S N -1.852 113.858 115.700 0.017 0.000 2.636 248 S HA 0.308 4.782 4.470 0.007 0.000 0.268 248 S C 0.531 175.154 174.600 0.038 0.000 1.159 248 S CA 0.448 58.660 58.200 0.020 0.000 0.815 248 S CB 0.423 63.625 63.200 0.003 0.000 1.130 248 S HN 0.717 nan 8.310 nan 0.000 0.471 249 S N -0.147 115.577 115.700 0.041 0.000 2.595 249 S HA 0.109 4.583 4.470 0.007 0.000 0.235 249 S C 0.470 175.108 174.600 0.063 0.000 0.974 249 S CA 0.237 58.472 58.200 0.058 0.000 0.942 249 S CB -0.692 62.537 63.200 0.049 0.000 0.766 249 S HN 0.690 nan 8.310 nan 0.000 0.536 250 K N 1.459 121.883 120.400 0.040 0.000 2.312 250 K HA 0.216 4.540 4.320 0.007 0.000 0.287 250 K C 0.903 177.533 176.600 0.050 0.000 1.062 250 K CA 0.056 56.362 56.287 0.031 0.000 0.934 250 K CB 0.656 33.150 32.500 -0.010 0.000 1.027 250 K HN 0.124 nan 8.250 nan 0.000 0.478 251 T N 1.967 116.587 114.554 0.110 0.000 2.990 251 T HA -0.020 4.334 4.350 0.007 0.000 0.249 251 T C 0.223 175.060 174.700 0.227 0.000 1.039 251 T CA 0.064 62.306 62.100 0.238 0.000 1.036 251 T CB 0.034 69.106 68.868 0.341 0.000 0.994 251 T HN 0.803 nan 8.240 nan 0.000 0.489 252 D N 2.246 122.711 120.400 0.108 0.000 2.369 252 D HA 0.106 4.750 4.640 0.007 0.000 0.241 252 D C 0.721 177.021 176.300 -0.000 0.000 1.271 252 D CA -0.241 53.813 54.000 0.090 0.000 0.942 252 D CB 0.538 41.371 40.800 0.055 0.000 1.129 252 D HN 0.253 nan 8.370 nan 0.000 0.476 253 V N -3.366 116.577 119.914 0.049 0.000 2.720 253 V HA 0.371 4.495 4.120 0.007 0.000 0.307 253 V C 1.411 177.441 176.094 -0.106 0.000 1.071 253 V CA 0.570 62.855 62.300 -0.024 0.000 1.199 253 V CB -0.148 31.703 31.823 0.047 0.000 0.900 253 V HN 1.146 nan 8.190 nan 0.000 0.494 254 G N 2.277 110.965 108.800 -0.187 0.000 2.195 254 G HA2 -0.033 3.931 3.960 0.007 0.000 0.246 254 G HA3 -0.033 3.931 3.960 0.007 0.000 0.246 254 G C 0.623 175.406 174.900 -0.194 0.000 0.984 254 G CA 0.044 45.041 45.100 -0.172 0.000 0.633 254 G HN 2.371 nan 8.290 nan 0.000 0.525 255 A N 1.075 123.750 122.820 -0.241 0.000 2.565 255 A HA 0.539 4.863 4.320 0.007 0.000 0.237 255 A C -1.307 176.130 177.584 -0.245 0.000 1.053 255 A CA 0.146 52.049 52.037 -0.224 0.000 0.755 255 A CB 0.003 18.849 19.000 -0.256 0.000 0.980 255 A HN 0.245 nan 8.150 nan 0.000 0.506 256 P HA 0.245 nan 4.420 nan 0.000 0.269 256 P C -0.626 176.582 177.300 -0.154 0.000 1.209 256 P CA 0.046 63.062 63.100 -0.140 0.000 0.776 256 P CB 0.477 32.129 31.700 -0.079 0.000 0.876 257 I N 1.920 122.399 120.570 -0.151 0.000 2.465 257 I HA 0.116 4.290 4.170 0.007 0.000 0.291 257 I C 1.245 177.339 176.117 -0.039 0.000 1.014 257 I CA -0.240 60.986 61.300 -0.123 0.000 1.093 257 I CB 1.651 39.501 38.000 -0.250 0.000 1.267 257 I HN 0.369 nan 8.210 nan 0.000 0.431 258 S N 3.531 119.239 115.700 0.014 0.000 2.503 258 S HA 0.462 4.936 4.470 0.007 0.000 0.217 258 S C 0.704 175.340 174.600 0.059 0.000 0.999 258 S CA 0.391 58.610 58.200 0.032 0.000 0.914 258 S CB 0.677 63.900 63.200 0.039 0.000 0.782 258 S HN 0.944 nan 8.310 nan 0.000 0.520 259 G N 0.532 109.391 108.800 0.098 0.000 2.317 259 G HA2 0.448 4.411 3.960 0.007 0.000 0.293 259 G HA3 0.448 4.411 3.960 0.007 0.000 0.293 259 G C -3.622 171.403 174.900 0.209 0.000 1.287 259 G CA -0.925 44.253 45.100 0.129 0.000 0.850 259 G HN 0.086 nan 8.290 nan 0.000 0.515 260 P HA 0.405 nan 4.420 nan 0.000 0.272 260 P C 0.725 178.066 177.300 0.069 0.000 1.230 260 P CA 0.433 63.595 63.100 0.103 0.000 0.788 260 P CB 0.750 32.466 31.700 0.027 0.000 0.949 261 G N 1.366 110.165 108.800 -0.002 0.000 2.667 261 G HA2 0.362 4.326 3.960 0.007 0.000 0.250 261 G HA3 0.362 4.326 3.960 0.007 0.000 0.250 261 G C 0.130 175.032 174.900 0.003 0.000 1.212 261 G CA -0.695 44.415 45.100 0.017 0.000 0.874 261 G HN 0.650 nan 8.290 nan 0.000 0.561 262 I N -1.033 119.553 120.570 0.026 0.000 2.779 262 I HA 0.356 4.530 4.170 0.007 0.000 0.285 262 I C -2.229 173.887 176.117 -0.002 0.000 1.134 262 I CA -1.652 59.662 61.300 0.023 0.000 1.398 262 I CB 0.702 38.730 38.000 0.046 0.000 1.404 262 I HN 0.158 nan 8.210 nan 0.000 0.587 263 P HA 0.165 nan 4.420 nan 0.000 0.270 263 P C -0.146 177.153 177.300 -0.003 0.000 1.227 263 P CA -0.157 62.938 63.100 -0.009 0.000 0.788 263 P CB 0.404 32.105 31.700 0.001 0.000 0.926 264 G N 0.134 108.933 108.800 -0.002 0.000 2.437 264 G HA2 0.170 4.134 3.960 0.007 0.000 0.319 264 G HA3 0.170 4.134 3.960 0.007 0.000 0.319 264 G C 0.713 175.618 174.900 0.008 0.000 1.158 264 G CA -0.503 44.606 45.100 0.015 0.000 0.899 264 G HN 0.406 nan 8.290 nan 0.000 0.502 265 R N 0.459 120.935 120.500 -0.040 0.000 2.117 265 R HA -0.102 4.242 4.340 0.007 0.000 0.243 265 R C 1.384 177.491 176.300 -0.321 0.000 1.143 265 R CA 1.679 57.625 56.100 -0.257 0.000 0.968 265 R CB -0.170 29.812 30.300 -0.531 0.000 0.863 265 R HN 0.605 nan 8.270 nan 0.000 0.444 266 F N -2.112 117.913 119.950 0.124 0.000 2.622 266 F HA 0.166 4.698 4.527 0.008 0.000 0.288 266 F C 2.387 178.266 175.800 0.131 0.000 1.120 266 F CA 0.271 58.365 58.000 0.157 0.000 1.423 266 F CB -0.250 38.898 39.000 0.246 0.000 1.127 266 F HN -0.123 nan 8.300 nan 0.000 0.588 267 T N -0.482 114.227 114.554 0.258 0.000 2.896 267 T HA -0.061 4.293 4.350 0.007 0.000 0.263 267 T C 0.727 175.493 174.700 0.111 0.000 1.050 267 T CA 0.614 62.804 62.100 0.149 0.000 1.140 267 T CB -0.231 68.666 68.868 0.049 0.000 0.877 267 T HN 0.072 nan 8.240 nan 0.000 0.457 268 K N 1.690 122.135 120.400 0.075 0.000 3.278 268 K HA -0.176 4.147 4.320 0.007 0.000 0.270 268 K C -0.318 176.301 176.600 0.032 0.000 0.955 268 K CA 0.402 56.718 56.287 0.049 0.000 0.723 268 K CB -1.114 31.426 32.500 0.067 0.000 1.382 268 K HN 0.502 nan 8.250 nan 0.000 0.461 269 E N 1.010 121.214 120.200 0.007 0.000 2.307 269 E HA 0.158 4.512 4.350 0.007 0.000 0.280 269 E C -1.131 175.444 176.600 -0.043 0.000 0.900 269 E CA -0.769 55.620 56.400 -0.020 0.000 0.790 269 E CB 1.205 30.887 29.700 -0.031 0.000 1.261 269 E HN 0.091 nan 8.360 nan 0.000 0.405 270 K N 1.188 121.565 120.400 -0.038 0.000 2.448 270 K HA 0.225 4.549 4.320 0.007 0.000 0.278 270 K C 0.944 177.494 176.600 -0.082 0.000 1.009 270 K CA 1.207 57.468 56.287 -0.045 0.000 0.995 270 K CB 0.519 33.006 32.500 -0.021 0.000 0.917 270 K HN 0.826 nan 8.250 nan 0.000 0.481 271 G N 2.157 110.888 108.800 -0.115 0.000 2.234 271 G HA2 -0.282 3.682 3.960 0.007 0.000 0.260 271 G HA3 -0.282 3.682 3.960 0.007 0.000 0.260 271 G C 0.130 174.895 174.900 -0.226 0.000 0.987 271 G CA -0.072 44.906 45.100 -0.205 0.000 0.625 271 G HN 0.531 nan 8.290 nan 0.000 0.532 272 I N 0.432 120.905 120.570 -0.162 0.000 2.646 272 I HA 0.725 4.899 4.170 0.007 0.000 0.299 272 I C -0.113 175.934 176.117 -0.116 0.000 1.036 272 I CA -1.104 60.114 61.300 -0.136 0.000 1.074 272 I CB 2.042 39.950 38.000 -0.153 0.000 1.258 272 I HN -0.017 nan 8.210 nan 0.000 0.430 273 L N 4.102 125.270 121.223 -0.092 0.000 2.493 273 L HA 0.577 4.921 4.340 0.007 0.000 0.265 273 L C -0.246 176.555 176.870 -0.115 0.000 0.954 273 L CA -0.714 54.048 54.840 -0.131 0.000 0.844 273 L CB 2.055 43.990 42.059 -0.207 0.000 1.302 273 L HN 0.670 nan 8.230 nan 0.000 0.405 274 A N 1.139 123.801 122.820 -0.264 0.000 2.386 274 A HA 0.112 4.436 4.320 0.007 0.000 0.248 274 A C 0.409 177.783 177.584 -0.350 0.000 1.082 274 A CA 0.166 51.959 52.037 -0.406 0.000 0.789 274 A CB 0.099 18.458 19.000 -1.068 0.000 1.025 274 A HN 0.769 nan 8.150 nan 0.000 0.490 275 Y N 1.770 121.912 120.300 -0.264 0.000 2.256 275 Y HA -0.302 4.253 4.550 0.007 0.000 0.288 275 Y C 1.906 177.713 175.900 -0.155 0.000 1.155 275 Y CA 2.655 60.676 58.100 -0.131 0.000 1.203 275 Y CB -0.630 37.833 38.460 0.006 0.000 0.980 275 Y HN 0.824 nan 8.280 nan 0.000 0.530 276 Y N -1.250 118.874 120.300 -0.294 0.000 2.373 276 Y HA 0.035 4.588 4.550 0.006 0.000 0.293 276 Y C 1.841 177.489 175.900 -0.421 0.000 1.129 276 Y CA 0.979 58.778 58.100 -0.503 0.000 1.226 276 Y CB -1.108 36.833 38.460 -0.864 0.000 1.000 276 Y HN 0.145 nan 8.280 nan 0.000 0.549 277 E N 0.890 120.827 120.200 -0.438 0.000 2.076 277 E HA -0.048 4.306 4.350 0.007 0.000 0.190 277 E C 2.075 178.610 176.600 -0.108 0.000 0.979 277 E CA 1.123 57.438 56.400 -0.141 0.000 0.807 277 E CB -0.152 29.443 29.700 -0.175 0.000 0.761 277 E HN 0.533 nan 8.360 nan 0.000 0.454 278 I N 0.857 121.273 120.570 -0.255 0.000 2.454 278 I HA -0.281 3.893 4.170 0.007 0.000 0.254 278 I C 2.244 178.201 176.117 -0.266 0.000 1.156 278 I CA 0.469 61.594 61.300 -0.291 0.000 1.433 278 I CB -0.188 37.577 38.000 -0.391 0.000 1.082 278 I HN 0.241 nan 8.210 nan 0.000 0.432 279 c N 0.459 118.855 118.600 -0.339 0.000 2.440 279 c HA -0.172 4.402 4.570 0.007 0.000 0.278 279 c C 2.564 176.598 174.090 -0.094 0.000 1.295 279 c CA 1.312 57.477 56.329 -0.274 0.000 1.738 279 c CB -0.868 41.489 42.510 -0.254 0.000 1.987 279 c HN 0.559 nan 8.230 nan 0.000 0.492 280 D N -0.309 120.140 120.400 0.081 0.000 2.149 280 D HA -0.137 4.507 4.640 0.007 0.000 0.201 280 D C 1.841 178.248 176.300 0.179 0.000 0.972 280 D CA 0.845 54.987 54.000 0.237 0.000 0.835 280 D CB -0.393 40.593 40.800 0.310 0.000 0.966 280 D HN 0.483 nan 8.370 nan 0.000 0.476 281 F N 0.284 120.203 119.950 -0.051 0.000 2.216 281 F HA -0.110 4.421 4.527 0.006 0.000 0.300 281 F C 1.756 177.474 175.800 -0.137 0.000 1.085 281 F CA 0.745 58.695 58.000 -0.083 0.000 1.326 281 F CB -0.089 38.829 39.000 -0.136 0.000 1.027 281 F HN -0.029 nan 8.300 nan 0.000 0.497 282 L N 0.391 121.565 121.223 -0.082 0.000 2.127 282 L HA -0.225 4.119 4.340 0.007 0.000 0.211 282 L C 0.907 177.594 176.870 -0.305 0.000 1.089 282 L CA 1.158 55.862 54.840 -0.228 0.000 0.757 282 L CB -1.371 40.525 42.059 -0.273 0.000 0.899 282 L HN 0.090 nan 8.230 nan 0.000 0.434 283 H N 0.446 119.429 119.070 -0.145 0.000 3.184 283 H HA 0.211 4.771 4.556 0.006 0.000 0.274 283 H C 1.429 176.647 175.328 -0.183 0.000 0.962 283 H CA 0.852 56.821 56.048 -0.131 0.000 1.441 283 H CB -0.258 29.451 29.762 -0.089 0.000 1.518 283 H HN 0.339 nan 8.280 nan 0.000 0.539 284 G N 2.204 110.971 108.800 -0.056 0.000 2.136 284 G HA2 -0.176 3.788 3.960 0.007 0.000 0.242 284 G HA3 -0.176 3.788 3.960 0.007 0.000 0.242 284 G C 0.321 175.116 174.900 -0.176 0.000 0.989 284 G CA 0.108 45.148 45.100 -0.099 0.000 0.682 284 G HN 0.909 nan 8.290 nan 0.000 0.522 285 A N -0.742 121.943 122.820 -0.224 0.000 2.322 285 A HA 0.917 5.240 4.320 0.007 0.000 0.327 285 A C 0.272 177.749 177.584 -0.179 0.000 1.134 285 A CA 0.286 52.173 52.037 -0.249 0.000 0.831 285 A CB 1.234 20.011 19.000 -0.372 0.000 1.288 285 A HN 0.690 nan 8.150 nan 0.000 0.472 286 T N 1.911 116.362 114.554 -0.171 0.000 2.767 286 T HA 0.542 4.896 4.350 0.007 0.000 0.284 286 T C 0.131 174.560 174.700 -0.451 0.000 0.973 286 T CA -0.072 61.868 62.100 -0.266 0.000 0.996 286 T CB 0.744 69.486 68.868 -0.210 0.000 0.927 286 T HN 0.821 nan 8.240 nan 0.000 0.456 287 T N 1.686 115.947 114.554 -0.487 0.000 2.795 287 T HA 0.570 4.924 4.350 0.007 0.000 0.282 287 T C -0.592 173.672 174.700 -0.728 0.000 0.980 287 T CA -0.921 60.888 62.100 -0.485 0.000 1.012 287 T CB 0.860 69.596 68.868 -0.221 0.000 0.936 287 T HN 0.548 nan 8.240 nan 0.000 0.457 288 H N 1.526 120.260 119.070 -0.561 0.000 2.855 288 H HA 0.716 5.275 4.556 0.006 0.000 0.363 288 H C -0.472 174.495 175.328 -0.603 0.000 1.185 288 H CA -1.026 54.623 56.048 -0.665 0.000 1.174 288 H CB 2.237 31.300 29.762 -1.165 0.000 1.857 288 H HN 0.645 nan 8.280 nan 0.000 0.565 289 R N 1.183 121.557 120.500 -0.211 0.000 2.508 289 R HA 0.230 4.574 4.340 0.007 0.000 0.283 289 R C -1.508 174.798 176.300 0.010 0.000 1.120 289 R CA -0.625 55.399 56.100 -0.127 0.000 0.958 289 R CB 0.982 31.242 30.300 -0.067 0.000 1.215 289 R HN 0.226 nan 8.270 nan 0.000 0.427 290 F N 4.943 125.024 119.950 0.218 0.000 2.502 290 F HA 0.135 4.666 4.527 0.006 0.000 0.371 290 F C 1.901 177.749 175.800 0.081 0.000 1.083 290 F CA -0.294 57.803 58.000 0.162 0.000 1.174 290 F CB 0.837 39.916 39.000 0.132 0.000 1.096 290 F HN 0.580 nan 8.300 nan 0.000 0.545 291 R N 0.956 121.601 120.500 0.241 0.000 2.075 291 R HA -0.116 4.228 4.340 0.007 0.000 0.232 291 R C 0.992 177.369 176.300 0.129 0.000 1.126 291 R CA 1.812 57.997 56.100 0.142 0.000 0.963 291 R CB -0.323 30.036 30.300 0.099 0.000 0.858 291 R HN 0.413 nan 8.270 nan 0.000 0.435 292 D N 0.905 121.380 120.400 0.126 0.000 2.097 292 D HA -0.147 4.497 4.640 0.007 0.000 0.197 292 D C 1.990 178.373 176.300 0.137 0.000 0.984 292 D CA 1.452 55.500 54.000 0.080 0.000 0.826 292 D CB -0.223 40.595 40.800 0.030 0.000 0.973 292 D HN 0.406 nan 8.370 nan 0.000 0.460 293 Q N -0.021 119.850 119.800 0.118 0.000 2.311 293 Q HA 0.046 4.390 4.340 0.007 0.000 0.203 293 Q C 0.039 176.080 176.000 0.068 0.000 0.954 293 Q CA 0.210 56.055 55.803 0.070 0.000 0.885 293 Q CB 0.108 28.815 28.738 -0.052 0.000 0.963 293 Q HN 0.229 nan 8.270 nan 0.000 0.471 294 Q N -0.936 118.937 119.800 0.122 0.000 2.478 294 Q HA -0.140 4.204 4.340 0.007 0.000 0.286 294 Q C -1.123 174.858 176.000 -0.033 0.000 1.299 294 Q CA 0.485 56.330 55.803 0.070 0.000 0.826 294 Q CB -2.442 26.354 28.738 0.098 0.000 1.199 294 Q HN 0.288 nan 8.270 nan 0.000 0.451 295 V N -3.554 116.341 119.914 -0.032 0.000 2.876 295 V HA 0.902 5.026 4.120 0.007 0.000 0.312 295 V C -2.539 173.521 176.094 -0.057 0.000 1.085 295 V CA -2.164 60.027 62.300 -0.181 0.000 0.945 295 V CB 2.401 33.845 31.823 -0.631 0.000 1.017 295 V HN -0.031 nan 8.190 nan 0.000 0.428 296 P HA 0.666 nan 4.420 nan 0.000 0.288 296 P C -2.026 175.195 177.300 -0.131 0.000 1.297 296 P CA -0.480 62.485 63.100 -0.226 0.000 0.864 296 P CB 2.006 33.454 31.700 -0.420 0.000 1.237 297 Y N -2.684 117.455 120.300 -0.269 0.000 2.609 297 Y HA 0.821 5.375 4.550 0.006 0.000 0.336 297 Y C -1.903 173.923 175.900 -0.123 0.000 1.129 297 Y CA -1.529 56.406 58.100 -0.276 0.000 1.040 297 Y CB 0.604 38.603 38.460 -0.769 0.000 1.310 297 Y HN 0.655 nan 8.280 nan 0.000 0.460 298 A N 0.968 123.714 122.820 -0.123 0.000 2.479 298 A HA 0.953 5.277 4.320 0.007 0.000 0.296 298 A C -1.214 176.362 177.584 -0.013 0.000 1.121 298 A CA -0.752 51.227 52.037 -0.098 0.000 0.743 298 A CB 1.711 20.745 19.000 0.058 0.000 1.323 298 A HN 0.894 nan 8.150 nan 0.000 0.415 299 T N 0.817 115.430 114.554 0.098 0.000 2.916 299 T HA 0.677 5.031 4.350 0.007 0.000 0.305 299 T C -0.957 173.832 174.700 0.148 0.000 1.119 299 T CA -0.694 61.550 62.100 0.240 0.000 1.008 299 T CB 1.671 70.749 68.868 0.349 0.000 1.129 299 T HN 0.690 nan 8.240 nan 0.000 0.480 300 K N 1.316 121.822 120.400 0.177 0.000 2.571 300 K HA 0.509 4.833 4.320 0.007 0.000 0.252 300 K C 0.612 177.266 176.600 0.090 0.000 0.956 300 K CA 0.139 56.421 56.287 -0.008 0.000 0.822 300 K CB 1.303 33.586 32.500 -0.360 0.000 1.286 300 K HN 0.951 nan 8.250 nan 0.000 0.439 301 G N 3.771 112.611 108.800 0.067 0.000 2.622 301 G HA2 -0.399 3.565 3.960 0.007 0.000 0.307 301 G HA3 -0.399 3.565 3.960 0.007 0.000 0.307 301 G C 0.132 175.114 174.900 0.137 0.000 1.226 301 G CA 0.695 45.847 45.100 0.087 0.000 0.997 301 G HN 0.851 nan 8.290 nan 0.000 0.551 302 N N 0.989 119.776 118.700 0.144 0.000 2.251 302 N HA 0.178 4.922 4.740 0.007 0.000 0.217 302 N C 0.154 175.799 175.510 0.224 0.000 1.124 302 N CA 0.381 53.529 53.050 0.164 0.000 0.843 302 N CB 0.523 39.082 38.487 0.121 0.000 1.024 302 N HN 0.547 nan 8.380 nan 0.000 0.501 303 Q N 0.425 120.389 119.800 0.272 0.000 2.290 303 Q HA 0.235 4.579 4.340 0.007 0.000 0.259 303 Q C -1.445 174.817 176.000 0.437 0.000 0.941 303 Q CA -0.204 55.798 55.803 0.331 0.000 0.912 303 Q CB 1.539 30.503 28.738 0.376 0.000 1.244 303 Q HN 0.432 nan 8.270 nan 0.000 0.441 304 W N 3.582 125.009 121.300 0.212 0.000 2.538 304 W HA 0.526 5.189 4.660 0.005 0.000 0.322 304 W C -1.268 175.347 176.519 0.160 0.000 1.028 304 W CA -0.577 56.916 57.345 0.248 0.000 1.228 304 W CB 1.163 30.779 29.460 0.261 0.000 1.356 304 W HN 0.259 nan 8.180 nan 0.000 0.452 305 V N 5.914 125.710 119.914 -0.196 0.000 2.409 305 V HA 0.665 4.789 4.120 0.007 0.000 0.291 305 V C 0.024 175.922 176.094 -0.327 0.000 1.020 305 V CA -0.976 61.155 62.300 -0.282 0.000 0.848 305 V CB 1.152 32.661 31.823 -0.525 0.000 0.990 305 V HN 0.651 nan 8.190 nan 0.000 0.430 306 A N 5.997 128.707 122.820 -0.182 0.000 2.260 306 A HA 0.822 5.146 4.320 0.007 0.000 0.312 306 A C -0.707 176.888 177.584 0.018 0.000 1.321 306 A CA -0.286 51.617 52.037 -0.223 0.000 0.928 306 A CB 0.135 19.012 19.000 -0.206 0.000 1.158 306 A HN 1.043 nan 8.150 nan 0.000 0.542 307 Y N -0.016 120.241 120.300 -0.071 0.000 2.965 307 Y HA 0.799 5.353 4.550 0.007 0.000 0.310 307 Y C -1.015 174.983 175.900 0.163 0.000 1.480 307 Y CA -1.775 56.368 58.100 0.071 0.000 1.094 307 Y CB 0.879 39.356 38.460 0.028 0.000 1.377 307 Y HN 0.414 nan 8.280 nan 0.000 0.514 308 D N 0.757 121.154 120.400 -0.006 0.000 2.780 308 D HA 0.275 4.919 4.640 0.007 0.000 0.242 308 D C -1.551 174.705 176.300 -0.075 0.000 1.135 308 D CA -0.285 53.629 54.000 -0.143 0.000 0.859 308 D CB 2.493 43.233 40.800 -0.101 0.000 1.530 308 D HN 0.701 nan 8.370 nan 0.000 0.493 309 D N -0.211 120.119 120.400 -0.118 0.000 2.650 309 D HA 0.118 4.762 4.640 0.007 0.000 0.255 309 D C 1.081 177.335 176.300 -0.077 0.000 1.135 309 D CA -0.417 53.578 54.000 -0.007 0.000 1.099 309 D CB 0.695 41.576 40.800 0.135 0.000 1.273 309 D HN 0.131 nan 8.370 nan 0.000 0.628 310 Q N -0.586 119.201 119.800 -0.021 0.000 2.096 310 Q HA -0.238 4.106 4.340 0.007 0.000 0.204 310 Q C 1.767 177.757 176.000 -0.017 0.000 0.982 310 Q CA 2.107 57.900 55.803 -0.017 0.000 0.850 310 Q CB -0.179 28.578 28.738 0.031 0.000 0.901 310 Q HN 0.764 nan 8.270 nan 0.000 0.422 311 E N 0.628 120.823 120.200 -0.009 0.000 2.107 311 E HA -0.151 4.203 4.350 0.007 0.000 0.191 311 E C 2.022 178.604 176.600 -0.031 0.000 0.982 311 E CA 1.456 57.849 56.400 -0.012 0.000 0.809 311 E CB -0.127 29.571 29.700 -0.003 0.000 0.756 311 E HN 0.238 nan 8.360 nan 0.000 0.459 312 S N 0.153 115.817 115.700 -0.060 0.000 2.383 312 S HA -0.087 4.387 4.470 0.007 0.000 0.227 312 S C 2.124 176.680 174.600 -0.073 0.000 1.026 312 S CA 0.979 59.130 58.200 -0.082 0.000 0.981 312 S CB -0.398 62.722 63.200 -0.133 0.000 0.818 312 S HN 0.182 nan 8.310 nan 0.000 0.472 313 V N 2.154 122.027 119.914 -0.069 0.000 2.427 313 V HA -0.089 4.035 4.120 0.007 0.000 0.248 313 V C 2.645 178.721 176.094 -0.030 0.000 1.051 313 V CA 1.906 64.174 62.300 -0.054 0.000 1.048 313 V CB -0.575 31.209 31.823 -0.065 0.000 0.666 313 V HN 0.523 nan 8.190 nan 0.000 0.456 314 K N -0.159 120.227 120.400 -0.022 0.000 2.155 314 K HA -0.135 4.189 4.320 0.007 0.000 0.203 314 K C 2.065 178.664 176.600 -0.001 0.000 1.052 314 K CA 1.221 57.502 56.287 -0.010 0.000 0.948 314 K CB -0.285 32.214 32.500 -0.002 0.000 0.728 314 K HN 0.491 nan 8.250 nan 0.000 0.448 315 N N 1.310 120.008 118.700 -0.003 0.000 2.084 315 N HA -0.173 4.571 4.740 0.007 0.000 0.190 315 N C 1.548 177.067 175.510 0.015 0.000 1.030 315 N CA 1.300 54.358 53.050 0.013 0.000 0.849 315 N CB 0.139 38.624 38.487 -0.003 0.000 1.012 315 N HN 0.141 nan 8.380 nan 0.000 0.423 316 K N 0.538 120.923 120.400 -0.026 0.000 2.097 316 K HA -0.072 4.252 4.320 0.007 0.000 0.206 316 K C 2.108 178.740 176.600 0.054 0.000 1.049 316 K CA 1.133 57.406 56.287 -0.023 0.000 0.933 316 K CB -0.104 32.366 32.500 -0.049 0.000 0.717 316 K HN 0.182 nan 8.250 nan 0.000 0.442 317 A N 1.659 124.489 122.820 0.017 0.000 1.902 317 A HA -0.180 4.144 4.320 0.007 0.000 0.217 317 A C 2.058 179.629 177.584 -0.023 0.000 1.181 317 A CA 1.333 53.362 52.037 -0.014 0.000 0.623 317 A CB -0.380 18.595 19.000 -0.042 0.000 0.818 317 A HN 0.207 nan 8.150 nan 0.000 0.443 318 R N -2.176 118.331 120.500 0.011 0.000 2.081 318 R HA -0.151 4.193 4.340 0.007 0.000 0.235 318 R C 2.164 178.495 176.300 0.050 0.000 1.131 318 R CA 1.636 57.745 56.100 0.015 0.000 0.960 318 R CB -0.597 29.729 30.300 0.043 0.000 0.856 318 R HN 0.702 nan 8.270 nan 0.000 0.436 319 Y N 1.799 122.088 120.300 -0.019 0.000 2.053 319 Y HA -0.292 4.262 4.550 0.007 0.000 0.277 319 Y C 2.167 178.062 175.900 -0.009 0.000 1.159 319 Y CA 1.783 59.881 58.100 -0.004 0.000 1.125 319 Y CB -0.513 37.911 38.460 -0.061 0.000 0.969 319 Y HN 0.032 nan 8.280 nan 0.000 0.492 320 L N 0.293 121.557 121.223 0.069 0.000 2.051 320 L HA -0.328 4.016 4.340 0.007 0.000 0.214 320 L C 2.401 179.216 176.870 -0.091 0.000 1.076 320 L CA 2.208 57.041 54.840 -0.012 0.000 0.758 320 L CB -0.429 41.652 42.059 0.036 0.000 0.890 320 L HN 0.282 nan 8.230 nan 0.000 0.433 321 K N -0.492 119.839 120.400 -0.115 0.000 2.062 321 K HA -0.113 4.211 4.320 0.007 0.000 0.205 321 K C 1.857 178.441 176.600 -0.026 0.000 1.051 321 K CA 1.421 57.653 56.287 -0.092 0.000 0.941 321 K CB -0.046 32.350 32.500 -0.174 0.000 0.719 321 K HN 0.385 nan 8.250 nan 0.000 0.440 322 N N 0.766 119.419 118.700 -0.078 0.000 2.223 322 N HA -0.124 4.620 4.740 0.007 0.000 0.185 322 N C 1.206 176.651 175.510 -0.109 0.000 1.016 322 N CA 1.041 54.048 53.050 -0.072 0.000 0.863 322 N CB 0.005 38.451 38.487 -0.069 0.000 0.983 322 N HN 0.149 nan 8.380 nan 0.000 0.429 323 R N 0.810 121.189 120.500 -0.201 0.000 2.310 323 R HA 0.145 4.489 4.340 0.007 0.000 0.202 323 R C -0.118 176.142 176.300 -0.066 0.000 0.933 323 R CA -0.002 55.993 56.100 -0.176 0.000 1.054 323 R CB 0.111 30.224 30.300 -0.311 0.000 0.985 323 R HN 0.253 nan 8.270 nan 0.000 0.489 324 Q N 0.619 120.414 119.800 -0.008 0.000 2.468 324 Q HA -0.191 4.153 4.340 0.007 0.000 0.289 324 Q C -0.546 175.504 176.000 0.083 0.000 1.299 324 Q CA 0.407 56.252 55.803 0.069 0.000 0.838 324 Q CB -1.686 27.071 28.738 0.033 0.000 1.195 324 Q HN 0.396 nan 8.270 nan 0.000 0.456 325 L N -1.286 119.993 121.223 0.094 0.000 2.482 325 L HA 0.307 4.651 4.340 0.007 0.000 0.242 325 L C 1.727 178.692 176.870 0.159 0.000 1.210 325 L CA 0.462 55.357 54.840 0.093 0.000 0.819 325 L CB 0.050 42.152 42.059 0.072 0.000 1.203 325 L HN 0.291 nan 8.230 nan 0.000 0.495 326 A N -0.122 122.765 122.820 0.111 0.000 1.968 326 A HA 0.330 4.654 4.320 0.007 0.000 0.217 326 A C 0.920 178.611 177.584 0.177 0.000 1.169 326 A CA 1.423 53.517 52.037 0.096 0.000 0.638 326 A CB -0.350 18.672 19.000 0.037 0.000 0.812 326 A HN 0.954 nan 8.150 nan 0.000 0.446 327 G N -2.965 105.923 108.800 0.147 0.000 2.360 327 G HA2 0.577 4.541 3.960 0.007 0.000 0.276 327 G HA3 0.577 4.541 3.960 0.007 0.000 0.276 327 G C -0.997 173.935 174.900 0.054 0.000 1.256 327 G CA -0.047 45.127 45.100 0.122 0.000 0.890 327 G HN 1.153 nan 8.290 nan 0.000 0.486 328 A N -0.394 122.446 122.820 0.035 0.000 2.354 328 A HA 0.865 5.189 4.320 0.007 0.000 0.321 328 A C -0.323 177.309 177.584 0.080 0.000 1.125 328 A CA -0.540 51.533 52.037 0.061 0.000 0.799 328 A CB 1.846 20.873 19.000 0.045 0.000 1.293 328 A HN 1.336 nan 8.150 nan 0.000 0.452 329 M N 2.557 122.251 119.600 0.158 0.000 2.326 329 M HA 0.536 5.020 4.480 0.007 0.000 0.306 329 M C -2.082 174.398 176.300 0.299 0.000 1.054 329 M CA -0.503 54.943 55.300 0.243 0.000 0.922 329 M CB 1.416 34.221 32.600 0.343 0.000 1.632 329 M HN 0.373 nan 8.290 nan 0.000 0.436 330 V N 5.852 125.941 119.914 0.292 0.000 2.357 330 V HA 0.327 4.451 4.120 0.007 0.000 0.284 330 V C -0.696 175.615 176.094 0.363 0.000 1.018 330 V CA -0.628 61.831 62.300 0.265 0.000 0.841 330 V CB 1.619 33.531 31.823 0.149 0.000 0.991 330 V HN 0.874 nan 8.190 nan 0.000 0.437 331 W N 6.654 128.059 121.300 0.174 0.000 2.358 331 W HA 0.575 5.239 4.660 0.006 0.000 0.307 331 W C 0.228 176.817 176.519 0.118 0.000 1.203 331 W CA 0.018 57.444 57.345 0.135 0.000 1.279 331 W CB 0.882 30.351 29.460 0.015 0.000 1.264 331 W HN 0.944 nan 8.180 nan 0.000 0.474 332 A N 5.601 127.974 122.820 -0.746 0.000 1.740 332 A HA -0.249 4.075 4.320 0.007 0.000 0.325 332 A C 0.104 177.558 177.584 -0.215 0.000 1.042 332 A CA 0.395 52.007 52.037 -0.708 0.000 0.567 332 A CB -1.396 17.114 19.000 -0.818 0.000 1.864 332 A HN 0.861 nan 8.150 nan 0.000 0.275 333 L N 1.248 122.397 121.223 -0.123 0.000 2.313 333 L HA -0.063 4.281 4.340 0.007 0.000 0.214 333 L C 2.127 179.090 176.870 0.156 0.000 1.119 333 L CA 1.702 56.619 54.840 0.129 0.000 0.809 333 L CB -0.272 41.865 42.059 0.129 0.000 0.933 333 L HN 1.001 nan 8.230 nan 0.000 0.449 334 D N -0.571 119.751 120.400 -0.129 0.000 2.363 334 D HA -0.134 4.510 4.640 0.007 0.000 0.220 334 D C 1.780 178.099 176.300 0.032 0.000 0.994 334 D CA 0.670 54.501 54.000 -0.283 0.000 0.890 334 D CB -0.007 40.475 40.800 -0.529 0.000 0.906 334 D HN 0.300 nan 8.370 nan 0.000 0.530 335 L N -0.656 120.608 121.223 0.069 0.000 2.664 335 L HA 0.221 4.565 4.340 0.007 0.000 0.233 335 L C 0.851 177.860 176.870 0.232 0.000 1.113 335 L CA -0.291 54.615 54.840 0.109 0.000 0.896 335 L CB 0.093 42.168 42.059 0.027 0.000 1.163 335 L HN 0.044 nan 8.230 nan 0.000 0.497 336 D N 0.187 120.786 120.400 0.332 0.000 2.411 336 D HA -0.013 4.631 4.640 0.007 0.000 0.251 336 D C -0.275 176.265 176.300 0.400 0.000 1.201 336 D CA -0.230 53.993 54.000 0.372 0.000 0.996 336 D CB 1.074 42.106 40.800 0.387 0.000 1.101 336 D HN -0.178 nan 8.370 nan 0.000 0.504 337 D N 0.676 121.235 120.400 0.264 0.000 2.608 337 D HA 0.018 4.662 4.640 0.007 0.000 0.224 337 D C 1.034 177.141 176.300 -0.322 0.000 1.123 337 D CA -0.302 53.699 54.000 0.000 0.000 1.030 337 D CB -0.962 39.884 40.800 0.077 0.000 1.093 337 D HN 0.324 nan 8.370 nan 0.000 0.497 338 F N 0.605 120.248 119.950 -0.512 0.000 2.216 338 F HA -0.030 4.501 4.527 0.006 0.000 0.300 338 F C 1.791 177.215 175.800 -0.627 0.000 1.085 338 F CA 0.695 58.042 58.000 -1.087 0.000 1.326 338 F CB -0.416 38.185 39.000 -0.664 0.000 1.027 338 F HN 0.039 nan 8.300 nan 0.000 0.497 339 R N 0.542 120.519 120.500 -0.872 0.000 2.161 339 R HA 0.193 4.537 4.340 0.007 0.000 0.213 339 R C 1.688 177.817 176.300 -0.285 0.000 1.055 339 R CA 0.666 56.472 56.100 -0.489 0.000 0.996 339 R CB -0.586 29.391 30.300 -0.537 0.000 0.901 339 R HN 0.550 nan 8.270 nan 0.000 0.456 340 G N 1.155 109.798 108.800 -0.262 0.000 2.176 340 G HA2 -0.281 3.683 3.960 0.007 0.000 0.252 340 G HA3 -0.281 3.683 3.960 0.007 0.000 0.252 340 G C 0.597 175.446 174.900 -0.085 0.000 1.024 340 G CA 0.834 45.865 45.100 -0.115 0.000 0.755 340 G HN 0.479 nan 8.290 nan 0.000 0.507 341 T N -3.979 110.507 114.554 -0.113 0.000 3.084 341 T HA 0.543 4.897 4.350 0.007 0.000 0.270 341 T C 1.412 175.936 174.700 -0.293 0.000 1.008 341 T CA 0.565 62.540 62.100 -0.209 0.000 0.900 341 T CB -0.026 68.645 68.868 -0.328 0.000 1.084 341 T HN 0.152 nan 8.240 nan 0.000 0.538 342 F N 0.846 120.703 119.950 -0.155 0.000 2.553 342 F HA 0.377 4.908 4.527 0.006 0.000 0.282 342 F C 1.423 177.190 175.800 -0.055 0.000 1.089 342 F CA -0.843 57.100 58.000 -0.094 0.000 1.411 342 F CB 0.225 39.169 39.000 -0.093 0.000 1.125 342 F HN 0.181 nan 8.300 nan 0.000 0.610 343 c N 1.878 120.553 118.600 0.126 0.000 2.700 343 c HA 0.599 5.173 4.570 0.007 0.000 0.529 343 c C 1.578 175.701 174.090 0.054 0.000 1.093 343 c CA -0.457 55.903 56.329 0.051 0.000 1.320 343 c CB -1.763 40.769 42.510 0.037 0.000 1.478 343 c HN 0.832 nan 8.230 nan 0.000 0.598 344 G N 2.350 111.182 108.800 0.054 0.000 2.702 344 G HA2 -0.325 3.639 3.960 0.007 0.000 0.342 344 G HA3 -0.325 3.639 3.960 0.007 0.000 0.342 344 G C 0.282 175.201 174.900 0.031 0.000 1.258 344 G CA 0.595 45.721 45.100 0.044 0.000 0.990 344 G HN 0.963 nan 8.290 nan 0.000 0.548 345 Q N 1.070 120.894 119.800 0.038 0.000 3.555 345 Q HA -0.133 4.211 4.340 0.007 0.000 0.401 345 Q C 0.419 176.436 176.000 0.029 0.000 1.052 345 Q CA 1.151 56.976 55.803 0.037 0.000 1.214 345 Q CB -0.244 28.526 28.738 0.053 0.000 1.150 345 Q HN 0.609 nan 8.270 nan 0.000 0.509 346 N N 1.847 120.555 118.700 0.014 0.000 2.627 346 N HA 0.041 4.785 4.740 0.007 0.000 0.196 346 N C 0.066 175.584 175.510 0.013 0.000 1.268 346 N CA 0.297 53.347 53.050 0.001 0.000 0.904 346 N CB 0.031 38.514 38.487 -0.007 0.000 1.016 346 N HN 0.524 nan 8.380 nan 0.000 0.448 347 L N 0.173 121.418 121.223 0.036 0.000 2.456 347 L HA 0.054 4.397 4.340 0.007 0.000 0.272 347 L C 0.529 177.431 176.870 0.054 0.000 1.189 347 L CA 0.289 55.164 54.840 0.058 0.000 0.846 347 L CB 0.653 42.759 42.059 0.079 0.000 1.111 347 L HN 0.030 nan 8.230 nan 0.000 0.475 348 T N 4.015 118.614 114.554 0.074 0.000 2.806 348 T HA 0.315 4.668 4.350 0.007 0.000 0.290 348 T C -0.293 174.515 174.700 0.180 0.000 0.966 348 T CA -0.090 62.035 62.100 0.042 0.000 1.060 348 T CB -0.046 68.877 68.868 0.093 0.000 0.927 348 T HN 0.418 nan 8.240 nan 0.000 0.485 349 F N 4.010 124.037 119.950 0.128 0.000 2.807 349 F HA -0.137 4.394 4.527 0.007 0.000 0.297 349 F C -1.931 173.937 175.800 0.114 0.000 1.024 349 F CA -0.288 57.794 58.000 0.138 0.000 1.008 349 F CB -1.564 37.506 39.000 0.117 0.000 1.142 349 F HN 0.553 nan 8.300 nan 0.000 0.829 350 P HA -0.197 nan 4.420 nan 0.000 0.214 350 P C 1.923 179.297 177.300 0.124 0.000 1.163 350 P CA 1.233 64.444 63.100 0.186 0.000 0.883 350 P CB 0.239 32.087 31.700 0.247 0.000 0.788 351 L N -0.925 120.337 121.223 0.066 0.000 1.994 351 L HA -0.132 4.211 4.340 0.007 0.000 0.208 351 L C 2.373 179.267 176.870 0.039 0.000 1.071 351 L CA 2.204 57.018 54.840 -0.044 0.000 0.745 351 L CB -2.011 39.934 42.059 -0.191 0.000 0.892 351 L HN -0.008 nan 8.230 nan 0.000 0.431 352 T N -1.318 113.305 114.554 0.115 0.000 2.720 352 T HA -0.175 4.179 4.350 0.007 0.000 0.268 352 T C 2.085 176.829 174.700 0.073 0.000 1.037 352 T CA 1.590 63.745 62.100 0.092 0.000 1.144 352 T CB -0.323 68.603 68.868 0.096 0.000 0.864 352 T HN 0.262 nan 8.240 nan 0.000 0.444 353 S N 1.454 117.222 115.700 0.113 0.000 2.370 353 S HA -0.102 4.372 4.470 0.007 0.000 0.226 353 S C 2.609 177.243 174.600 0.056 0.000 1.033 353 S CA 1.026 59.280 58.200 0.090 0.000 1.011 353 S CB -0.693 62.580 63.200 0.122 0.000 0.852 353 S HN 0.623 nan 8.310 nan 0.000 0.457 354 A N 1.302 124.152 122.820 0.049 0.000 1.873 354 A HA -0.118 4.206 4.320 0.007 0.000 0.218 354 A C 2.372 179.963 177.584 0.013 0.000 1.193 354 A CA 1.927 53.980 52.037 0.027 0.000 0.629 354 A CB -1.146 17.861 19.000 0.012 0.000 0.826 354 A HN 0.347 nan 8.150 nan 0.000 0.447 355 V N 0.321 120.241 119.914 0.010 0.000 2.332 355 V HA -0.306 3.818 4.120 0.007 0.000 0.248 355 V C 2.571 178.661 176.094 -0.006 0.000 1.055 355 V CA 2.486 64.785 62.300 -0.001 0.000 1.038 355 V CB -0.693 31.135 31.823 0.009 0.000 0.651 355 V HN 0.696 nan 8.190 nan 0.000 0.450 356 K N -0.310 120.097 120.400 0.012 0.000 2.097 356 K HA -0.237 4.087 4.320 0.007 0.000 0.206 356 K C 1.847 178.456 176.600 0.014 0.000 1.049 356 K CA 1.832 58.129 56.287 0.016 0.000 0.933 356 K CB -0.221 32.296 32.500 0.029 0.000 0.717 356 K HN 0.446 nan 8.250 nan 0.000 0.442 357 D N 0.240 120.650 120.400 0.016 0.000 2.117 357 D HA -0.141 4.503 4.640 0.007 0.000 0.197 357 D C 1.921 178.222 176.300 0.002 0.000 0.987 357 D CA 1.022 55.031 54.000 0.016 0.000 0.829 357 D CB -0.132 40.680 40.800 0.020 0.000 0.961 357 D HN 0.025 nan 8.370 nan 0.000 0.460 358 V N 0.722 120.627 119.914 -0.016 0.000 2.358 358 V HA -0.194 3.930 4.120 0.007 0.000 0.246 358 V C 2.351 178.398 176.094 -0.078 0.000 1.047 358 V CA 0.955 63.232 62.300 -0.039 0.000 1.035 358 V CB -0.256 31.537 31.823 -0.050 0.000 0.658 358 V HN 0.145 nan 8.190 nan 0.000 0.452 359 L N 0.198 121.359 121.223 -0.104 0.000 2.201 359 L HA 0.017 4.361 4.340 0.007 0.000 0.212 359 L C 2.320 179.197 176.870 0.010 0.000 1.105 359 L CA 1.986 56.724 54.840 -0.171 0.000 0.775 359 L CB -1.075 40.906 42.059 -0.131 0.000 0.913 359 L HN 0.315 nan 8.230 nan 0.000 0.440 360 A N -1.650 121.190 122.820 0.033 0.000 2.147 360 A HA 0.017 4.341 4.320 0.007 0.000 0.211 360 A C 2.078 179.698 177.584 0.060 0.000 1.160 360 A CA 0.119 52.197 52.037 0.068 0.000 0.781 360 A CB -0.231 18.800 19.000 0.052 0.000 0.842 360 A HN 0.222 nan 8.150 nan 0.000 0.475 361 R N -0.692 119.832 120.500 0.040 0.000 2.423 361 R HA 0.438 4.782 4.340 0.007 0.000 0.248 361 R C -0.792 175.539 176.300 0.053 0.000 1.019 361 R CA 0.322 56.445 56.100 0.038 0.000 1.119 361 R CB -0.196 30.118 30.300 0.024 0.000 1.176 361 R HN 0.236 nan 8.270 nan 0.000 0.526 362 V N 0.000 119.968 119.914 0.090 0.000 2.409 362 V HA 0.000 4.124 4.120 0.007 0.000 0.244 362 V CA 0.000 62.376 62.300 0.127 0.000 1.235 362 V CB 0.000 31.882 31.823 0.098 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556