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 2dfu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKILRFNEGR WGVLEGELVL ETDGPGGNPT GRRYDLASVT LLPPATPTKI DATA SEQUENCE VCVGRNYXXX XXXXXXXXXX XXPKEPGLFL KGPNALARPG NPRDPWGTAE DATA SEQUENCE PVPYPFFTEE LHYEGELAVV VGDRMRHVPP EKALDHVLGY TVAVDITARD DATA SEQUENCE VQKKDLQWVR AKSADKFLPL GPWLETDLNP QDTWVRTYVN GTLRQEGHTS DATA SEQUENCE QMIFSVAEIL SYISTFMTLE PLDVVLTGTP EGVGALRPGD RLEVAVEGVG DATA SEQUENCE TLFTLIGPKE ERPW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 K N 5.518 125.853 120.400 -0.108 0.000 2.253 2 K HA 0.576 4.896 4.320 -0.000 0.000 0.277 2 K C -0.967 175.588 176.600 -0.076 0.000 1.053 2 K CA -0.163 56.015 56.287 -0.182 0.000 0.892 2 K CB 0.887 33.027 32.500 -0.600 0.000 1.102 2 K HN 0.685 nan 8.250 nan 0.000 0.469 3 I N 5.090 125.710 120.570 0.083 0.000 2.377 3 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 3 I C 0.089 176.409 176.117 0.339 0.000 0.987 3 I CA -0.969 60.451 61.300 0.200 0.000 1.185 3 I CB 1.062 39.187 38.000 0.208 0.000 1.341 3 I HN 0.391 nan 8.210 nan 0.000 0.455 4 L N 3.750 125.199 121.223 0.378 0.000 2.359 4 L HA 0.735 5.075 4.340 -0.000 0.000 0.256 4 L C -0.966 176.079 176.870 0.292 0.000 1.026 4 L CA -1.050 54.010 54.840 0.366 0.000 0.828 4 L CB 2.146 44.412 42.059 0.345 0.000 1.406 4 L HN 0.478 nan 8.230 nan 0.000 0.413 5 R N 1.042 121.564 120.500 0.036 0.000 2.562 5 R HA 0.796 5.136 4.340 -0.000 0.000 0.298 5 R C -1.595 174.714 176.300 0.015 0.000 0.961 5 R CA -0.476 55.438 56.100 -0.310 0.000 0.881 5 R CB 2.038 31.926 30.300 -0.686 0.000 1.159 5 R HN 0.701 nan 8.270 nan 0.000 0.450 6 F N 0.619 120.407 119.950 -0.270 0.000 2.686 6 F HA 0.481 5.007 4.527 -0.000 0.000 0.311 6 F C 0.077 175.749 175.800 -0.213 0.000 1.128 6 F CA -1.242 56.637 58.000 -0.201 0.000 0.946 6 F CB 0.395 39.288 39.000 -0.180 0.000 1.336 6 F HN 0.467 nan 8.300 nan 0.000 0.457 7 N N 0.214 118.860 118.700 -0.089 0.000 1.194 7 N HA -0.304 4.436 4.740 -0.000 0.000 0.131 7 N C 0.032 175.410 175.510 -0.219 0.000 0.688 7 N CA 2.046 55.005 53.050 -0.152 0.000 0.927 7 N CB -0.982 37.401 38.487 -0.173 0.000 1.224 7 N HN 0.900 nan 8.380 nan 0.000 0.529 8 E N 1.897 121.945 120.200 -0.254 0.000 2.545 8 E HA 0.442 4.792 4.350 -0.000 0.000 0.271 8 E C 0.904 177.353 176.600 -0.252 0.000 1.508 8 E CA 0.699 56.981 56.400 -0.196 0.000 1.774 8 E CB -0.810 28.810 29.700 -0.134 0.000 1.460 8 E HN 0.747 nan 8.360 nan 0.000 0.449 9 G N 1.296 109.902 108.800 -0.323 0.000 2.176 9 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.252 9 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.252 9 G C 0.105 174.706 174.900 -0.498 0.000 1.024 9 G CA -0.094 44.782 45.100 -0.372 0.000 0.755 9 G HN 0.317 nan 8.290 nan 0.000 0.507 10 R N -1.628 118.462 120.500 -0.684 0.000 2.560 10 R HA 0.542 4.882 4.340 -0.000 0.000 0.270 10 R C -0.181 175.721 176.300 -0.664 0.000 1.074 10 R CA -0.305 55.373 56.100 -0.704 0.000 1.140 10 R CB 0.691 30.318 30.300 -1.123 0.000 1.073 10 R HN 0.289 nan 8.270 nan 0.000 0.527 11 W N -0.497 120.720 121.300 -0.139 0.000 2.639 11 W HA 0.614 5.274 4.660 -0.000 0.000 0.347 11 W C 0.245 176.950 176.519 0.310 0.000 1.067 11 W CA -0.295 57.109 57.345 0.098 0.000 1.218 11 W CB 2.283 31.779 29.460 0.060 0.000 1.393 11 W HN 0.681 nan 8.180 nan 0.000 0.557 12 G N 0.052 109.225 108.800 0.622 0.000 2.608 12 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 12 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 12 G C -2.304 172.733 174.900 0.230 0.000 1.425 12 G CA -0.765 44.580 45.100 0.409 0.000 0.787 12 G HN 0.297 nan 8.290 nan 0.000 0.484 13 V N 0.307 120.286 119.914 0.108 0.000 2.555 13 V HA 0.599 4.719 4.120 -0.000 0.000 0.302 13 V C -0.613 175.442 176.094 -0.066 0.000 1.038 13 V CA -0.775 61.537 62.300 0.020 0.000 0.887 13 V CB 1.666 33.500 31.823 0.017 0.000 0.991 13 V HN 0.748 nan 8.190 nan 0.000 0.434 14 L N 4.315 125.439 121.223 -0.165 0.000 2.275 14 L HA 0.630 4.970 4.340 -0.000 0.000 0.288 14 L C -0.276 176.474 176.870 -0.200 0.000 1.046 14 L CA 0.466 55.158 54.840 -0.246 0.000 0.805 14 L CB 1.062 42.820 42.059 -0.502 0.000 1.193 14 L HN 0.564 nan 8.230 nan 0.000 0.426 15 E N 4.611 124.726 120.200 -0.143 0.000 2.402 15 E HA 0.480 4.830 4.350 -0.000 0.000 0.244 15 E C 0.510 177.056 176.600 -0.090 0.000 0.945 15 E CA 0.382 56.720 56.400 -0.103 0.000 0.774 15 E CB 1.165 30.827 29.700 -0.064 0.000 1.296 15 E HN 0.880 nan 8.360 nan 0.000 0.414 16 G N 4.134 112.876 108.800 -0.097 0.000 2.595 16 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.297 16 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.297 16 G C 0.653 175.514 174.900 -0.065 0.000 1.181 16 G CA 0.332 45.393 45.100 -0.065 0.000 0.963 16 G HN 0.459 nan 8.290 nan 0.000 0.541 17 E N 0.654 120.828 120.200 -0.044 0.000 2.498 17 E HA 0.328 4.678 4.350 -0.000 0.000 0.203 17 E C 0.949 177.526 176.600 -0.039 0.000 1.013 17 E CA 0.012 56.393 56.400 -0.031 0.000 0.927 17 E CB 0.465 30.157 29.700 -0.014 0.000 1.012 17 E HN 0.491 nan 8.360 nan 0.000 0.482 18 L N 1.251 122.444 121.223 -0.050 0.000 2.312 18 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 18 L C -0.137 176.691 176.870 -0.071 0.000 1.070 18 L CA -0.723 54.090 54.840 -0.044 0.000 0.805 18 L CB 1.751 43.791 42.059 -0.032 0.000 1.174 18 L HN -0.287 nan 8.230 nan 0.000 0.434 19 V N 4.892 124.766 119.914 -0.066 0.000 2.334 19 V HA 0.274 4.393 4.120 -0.000 0.000 0.281 19 V C -0.143 175.951 176.094 0.000 0.000 1.016 19 V CA -0.604 61.622 62.300 -0.123 0.000 0.832 19 V CB 1.487 33.097 31.823 -0.355 0.000 0.999 19 V HN 0.368 nan 8.190 nan 0.000 0.439 20 L N 4.499 125.737 121.223 0.024 0.000 2.255 20 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 20 L C 0.529 177.506 176.870 0.179 0.000 1.046 20 L CA 0.076 54.972 54.840 0.094 0.000 0.816 20 L CB 0.687 42.776 42.059 0.051 0.000 1.197 20 L HN 0.741 nan 8.230 nan 0.000 0.427 21 E N 2.540 122.919 120.200 0.298 0.000 2.415 21 E HA 0.256 4.606 4.350 -0.000 0.000 0.262 21 E C -0.426 176.325 176.600 0.251 0.000 1.038 21 E CA -0.041 56.592 56.400 0.389 0.000 0.921 21 E CB 0.847 30.847 29.700 0.499 0.000 0.950 21 E HN 0.726 nan 8.360 nan 0.000 0.438 22 T N 0.762 115.471 114.554 0.258 0.000 2.901 22 T HA 0.200 4.549 4.350 -0.000 0.000 0.293 22 T C -0.662 174.135 174.700 0.162 0.000 1.084 22 T CA -1.103 61.099 62.100 0.170 0.000 1.008 22 T CB 1.499 70.448 68.868 0.135 0.000 1.170 22 T HN 0.331 nan 8.240 nan 0.000 0.509 23 D N 0.523 120.977 120.400 0.090 0.000 2.422 23 D HA 0.496 5.136 4.640 -0.000 0.000 0.227 23 D C 0.897 177.201 176.300 0.006 0.000 1.190 23 D CA 1.279 55.319 54.000 0.067 0.000 0.905 23 D CB -0.469 40.354 40.800 0.038 0.000 1.034 23 D HN 1.191 nan 8.370 nan 0.000 0.507 24 G N 4.081 112.889 108.800 0.013 0.000 2.781 24 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.683 24 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.683 24 G C -2.719 171.834 174.900 -0.578 0.000 1.390 24 G CA -1.143 43.783 45.100 -0.290 0.000 0.850 24 G HN 0.422 nan 8.290 nan 0.000 0.557 25 P HA 0.350 nan 4.420 nan 0.000 0.262 25 P C 1.079 178.141 177.300 -0.398 0.000 1.199 25 P CA 1.928 64.410 63.100 -1.029 0.000 0.763 25 P CB 0.560 31.507 31.700 -1.255 0.000 0.790 26 G N 2.739 111.433 108.800 -0.177 0.000 2.212 26 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.267 26 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.267 26 G C 0.715 175.569 174.900 -0.077 0.000 1.002 26 G CA 0.107 45.155 45.100 -0.087 0.000 0.729 26 G HN 0.830 nan 8.290 nan 0.000 0.517 27 G N -0.566 108.182 108.800 -0.086 0.000 2.553 27 G HA2 0.448 4.407 3.960 -0.000 0.000 0.278 27 G HA3 0.448 4.407 3.960 -0.000 0.000 0.278 27 G C 0.272 175.166 174.900 -0.010 0.000 1.349 27 G CA -0.323 44.744 45.100 -0.056 0.000 1.037 27 G HN 0.347 nan 8.290 nan 0.000 0.508 28 N N 0.914 119.612 118.700 -0.003 0.000 2.454 28 N HA 0.190 4.930 4.740 -0.000 0.000 0.254 28 N C -2.362 173.169 175.510 0.035 0.000 1.228 28 N CA -0.719 52.338 53.050 0.012 0.000 0.900 28 N CB 0.485 38.977 38.487 0.009 0.000 1.089 28 N HN 0.109 nan 8.380 nan 0.000 0.449 29 P HA 0.055 nan 4.420 nan 0.000 0.269 29 P C 0.759 178.095 177.300 0.061 0.000 1.209 29 P CA 0.046 63.182 63.100 0.059 0.000 0.776 29 P CB 0.493 32.220 31.700 0.045 0.000 0.876 30 T N -1.731 112.874 114.554 0.084 0.000 3.037 30 T HA 0.277 4.627 4.350 -0.000 0.000 0.251 30 T C 1.321 176.057 174.700 0.059 0.000 1.079 30 T CA 0.679 62.825 62.100 0.076 0.000 1.067 30 T CB -0.480 68.451 68.868 0.105 0.000 0.948 30 T HN 0.596 nan 8.240 nan 0.000 0.496 31 G N 1.581 110.415 108.800 0.057 0.000 2.218 31 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 31 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 31 G C 0.181 175.093 174.900 0.021 0.000 0.994 31 G CA -0.414 44.705 45.100 0.032 0.000 0.637 31 G HN 0.647 nan 8.290 nan 0.000 0.505 32 R N 0.802 121.330 120.500 0.047 0.000 2.410 32 R HA 0.638 4.978 4.340 -0.000 0.000 0.288 32 R C 0.623 176.927 176.300 0.007 0.000 1.051 32 R CA -0.159 55.937 56.100 -0.008 0.000 1.021 32 R CB 0.779 31.110 30.300 0.051 0.000 1.032 32 R HN 0.621 nan 8.270 nan 0.000 0.481 33 R N 1.035 121.436 120.500 -0.164 0.000 2.837 33 R HA 0.502 4.842 4.340 -0.000 0.000 0.271 33 R C -1.509 174.625 176.300 -0.278 0.000 0.993 33 R CA -0.817 55.239 56.100 -0.074 0.000 0.931 33 R CB 1.315 31.589 30.300 -0.044 0.000 1.206 33 R HN 0.456 nan 8.270 nan 0.000 0.474 34 Y N -0.698 119.576 120.300 -0.042 0.000 2.588 34 Y HA 0.287 4.837 4.550 -0.000 0.000 0.343 34 Y C -0.909 174.937 175.900 -0.090 0.000 1.065 34 Y CA -1.169 56.898 58.100 -0.055 0.000 1.038 34 Y CB 2.098 40.507 38.460 -0.085 0.000 1.297 34 Y HN 0.739 nan 8.280 nan 0.000 0.467 35 D N 0.948 121.411 120.400 0.103 0.000 2.264 35 D HA 0.177 4.817 4.640 -0.000 0.000 0.250 35 D C 0.794 177.101 176.300 0.012 0.000 1.113 35 D CA -0.291 53.729 54.000 0.034 0.000 0.871 35 D CB 1.374 42.191 40.800 0.027 0.000 1.167 35 D HN 0.507 nan 8.370 nan 0.000 0.447 36 L N 5.021 126.233 121.223 -0.017 0.000 1.997 36 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 36 L C 2.008 178.879 176.870 0.002 0.000 1.074 36 L CA 2.608 57.436 54.840 -0.020 0.000 0.763 36 L CB -1.000 41.070 42.059 0.018 0.000 0.890 36 L HN 0.615 nan 8.230 nan 0.000 0.434 37 A N -1.277 121.549 122.820 0.009 0.000 2.032 37 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 37 A C 2.275 179.865 177.584 0.009 0.000 1.165 37 A CA 2.009 54.048 52.037 0.004 0.000 0.645 37 A CB -0.985 18.014 19.000 -0.002 0.000 0.807 37 A HN 0.715 nan 8.150 nan 0.000 0.453 38 S N -1.194 114.520 115.700 0.024 0.000 2.557 38 S HA 0.352 4.822 4.470 -0.000 0.000 0.223 38 S C 0.398 175.031 174.600 0.055 0.000 0.969 38 S CA 0.166 58.392 58.200 0.043 0.000 0.927 38 S CB -0.867 62.372 63.200 0.065 0.000 0.806 38 S HN 0.937 nan 8.310 nan 0.000 0.489 39 V N -1.003 118.926 119.914 0.025 0.000 2.850 39 V HA 0.696 4.816 4.120 -0.000 0.000 0.315 39 V C -0.320 175.801 176.094 0.045 0.000 1.064 39 V CA -0.614 61.705 62.300 0.032 0.000 0.979 39 V CB 1.228 33.002 31.823 -0.081 0.000 1.039 39 V HN 0.167 nan 8.190 nan 0.000 0.452 40 T N 5.128 119.725 114.554 0.071 0.000 2.738 40 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 40 T C -0.013 174.727 174.700 0.067 0.000 0.962 40 T CA -0.137 61.991 62.100 0.047 0.000 0.972 40 T CB 0.223 69.108 68.868 0.028 0.000 0.928 40 T HN 0.596 nan 8.240 nan 0.000 0.474 41 L N 4.489 125.742 121.223 0.050 0.000 2.416 41 L HA 0.396 4.735 4.340 -0.000 0.000 0.272 41 L C 0.010 176.892 176.870 0.020 0.000 1.161 41 L CA -0.217 54.658 54.840 0.058 0.000 0.845 41 L CB 0.400 42.479 42.059 0.033 0.000 1.119 41 L HN 0.424 nan 8.230 nan 0.000 0.464 42 L N 3.893 125.119 121.223 0.004 0.000 2.279 42 L HA 0.558 4.898 4.340 -0.000 0.000 0.262 42 L C -2.339 174.509 176.870 -0.037 0.000 1.019 42 L CA -2.256 52.561 54.840 -0.039 0.000 0.823 42 L CB 1.758 43.757 42.059 -0.102 0.000 1.358 42 L HN 0.331 nan 8.230 nan 0.000 0.432 43 P HA 0.051 nan 4.420 nan 0.000 0.268 43 P C -2.351 174.935 177.300 -0.024 0.000 1.204 43 P CA -0.830 62.266 63.100 -0.008 0.000 0.768 43 P CB 0.039 31.742 31.700 0.007 0.000 0.842 44 P HA 0.219 nan 4.420 nan 0.000 0.228 44 P C -0.807 176.627 177.300 0.223 0.000 1.748 44 P CA 0.428 63.590 63.100 0.103 0.000 0.909 44 P CB -0.270 31.563 31.700 0.223 0.000 1.882 45 A N 0.305 123.209 122.820 0.141 0.000 2.569 45 A HA 0.584 4.904 4.320 -0.000 0.000 0.292 45 A C -0.549 177.118 177.584 0.138 0.000 1.032 45 A CA -0.536 51.647 52.037 0.243 0.000 0.669 45 A CB 0.603 19.704 19.000 0.168 0.000 1.290 45 A HN 0.108 nan 8.150 nan 0.000 0.422 46 T N 0.577 115.236 114.554 0.176 0.000 3.317 46 T HA 0.633 4.983 4.350 -0.000 0.000 0.361 46 T C -2.640 172.113 174.700 0.089 0.000 1.499 46 T CA -1.264 60.902 62.100 0.109 0.000 1.529 46 T CB 0.576 69.523 68.868 0.132 0.000 0.997 46 T HN 0.550 nan 8.240 nan 0.000 0.624 47 P HA 0.180 nan 4.420 nan 0.000 0.275 47 P C 1.102 178.421 177.300 0.031 0.000 1.227 47 P CA -0.223 62.904 63.100 0.045 0.000 0.781 47 P CB 1.513 33.237 31.700 0.040 0.000 0.906 48 T N -0.449 114.116 114.554 0.019 0.000 3.043 48 T HA 0.058 4.408 4.350 -0.000 0.000 0.263 48 T C 0.643 175.348 174.700 0.009 0.000 1.094 48 T CA 0.492 62.598 62.100 0.011 0.000 1.127 48 T CB -0.212 68.656 68.868 0.000 0.000 0.905 48 T HN 0.673 nan 8.240 nan 0.000 0.490 49 K N -0.016 120.388 120.400 0.006 0.000 2.642 49 K HA 0.595 4.915 4.320 -0.000 0.000 0.290 49 K C -2.130 174.472 176.600 0.003 0.000 1.006 49 K CA -1.129 55.162 56.287 0.006 0.000 0.869 49 K CB 0.925 33.421 32.500 -0.006 0.000 1.499 49 K HN 0.106 nan 8.250 nan 0.000 0.403 50 I N 1.877 122.450 120.570 0.005 0.000 2.439 50 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 50 I C -0.941 175.149 176.117 -0.044 0.000 1.021 50 I CA -1.201 60.096 61.300 -0.006 0.000 1.091 50 I CB 2.084 40.096 38.000 0.020 0.000 1.242 50 I HN 0.311 nan 8.210 nan 0.000 0.439 51 V N 5.197 125.068 119.914 -0.071 0.000 2.394 51 V HA 0.416 4.536 4.120 -0.000 0.000 0.282 51 V C -0.166 175.810 176.094 -0.198 0.000 1.031 51 V CA -0.445 61.786 62.300 -0.116 0.000 0.881 51 V CB 1.364 33.142 31.823 -0.075 0.000 0.982 51 V HN 0.811 nan 8.190 nan 0.000 0.451 52 C N 4.348 123.388 119.300 -0.433 0.000 2.507 52 C HA 0.750 5.210 4.460 -0.000 0.000 0.319 52 C C 0.178 174.898 174.990 -0.449 0.000 1.208 52 C CA -0.909 57.743 59.018 -0.611 0.000 1.619 52 C CB 1.352 28.307 27.740 -1.309 0.000 2.230 52 C HN 0.622 nan 8.230 nan 0.000 0.492 53 V N 2.451 122.306 119.914 -0.099 0.000 2.539 53 V HA 0.612 4.732 4.120 -0.000 0.000 0.292 53 V C 1.057 177.356 176.094 0.341 0.000 1.045 53 V CA 0.506 62.880 62.300 0.123 0.000 0.945 53 V CB 1.382 33.290 31.823 0.142 0.000 0.993 53 V HN 1.169 nan 8.190 nan 0.000 0.464 54 G N 3.174 112.216 108.800 0.404 0.000 3.107 54 G HA2 0.095 4.055 3.960 -0.000 0.000 0.155 54 G HA3 0.095 4.055 3.960 -0.000 0.000 0.155 54 G C 0.363 175.458 174.900 0.326 0.000 1.875 54 G CA -0.360 45.012 45.100 0.453 0.000 1.004 54 G HN 0.626 nan 8.290 nan 0.000 0.480 55 R N 0.572 121.233 120.500 0.268 0.000 2.489 55 R HA 0.140 4.480 4.340 -0.000 0.000 0.287 55 R C -0.262 176.185 176.300 0.246 0.000 1.053 55 R CA 0.400 56.636 56.100 0.227 0.000 1.036 55 R CB 0.192 30.594 30.300 0.170 0.000 0.966 55 R HN 0.508 nan 8.270 nan 0.000 0.432 56 N N 2.073 120.923 118.700 0.250 0.000 1.997 56 N HA 0.108 4.848 4.740 -0.000 0.000 0.225 56 N C -1.734 173.751 175.510 -0.041 0.000 1.383 56 N CA -0.022 53.117 53.050 0.149 0.000 0.770 56 N CB 0.397 38.998 38.487 0.191 0.000 1.178 56 N HN 0.428 nan 8.380 nan 0.000 0.515 74 K N 0.258 120.734 120.400 0.127 0.000 2.296 74 K HA 0.140 4.459 4.320 -0.000 0.000 0.200 74 K C 0.172 176.828 176.600 0.093 0.000 1.048 74 K CA 0.597 56.955 56.287 0.117 0.000 0.966 74 K CB 0.780 33.302 32.500 0.036 0.000 0.754 74 K HN 0.510 nan 8.250 nan 0.000 0.466 75 E N 0.871 121.025 120.200 -0.076 0.000 2.369 75 E HA 0.344 4.694 4.350 -0.000 0.000 0.270 75 E C -2.792 173.346 176.600 -0.769 0.000 0.909 75 E CA -2.985 53.068 56.400 -0.578 0.000 0.775 75 E CB 2.087 31.452 29.700 -0.557 0.000 1.270 75 E HN -0.093 nan 8.360 nan 0.000 0.445 76 P HA 0.092 nan 4.420 nan 0.000 0.271 76 P C -0.495 176.662 177.300 -0.239 0.000 1.216 76 P CA -0.118 62.489 63.100 -0.822 0.000 0.771 76 P CB 0.590 31.845 31.700 -0.740 0.000 0.864 77 G N 3.381 112.172 108.800 -0.016 0.000 2.355 77 G HA2 0.503 4.463 3.960 -0.000 0.000 0.276 77 G HA3 0.503 4.463 3.960 -0.000 0.000 0.276 77 G C -0.828 174.166 174.900 0.157 0.000 1.198 77 G CA -0.363 44.786 45.100 0.081 0.000 0.876 77 G HN 0.379 nan 8.290 nan 0.000 0.478 78 L N 1.480 122.795 121.223 0.153 0.000 2.341 78 L HA 0.787 5.127 4.340 -0.000 0.000 0.267 78 L C -0.531 176.479 176.870 0.233 0.000 1.009 78 L CA -1.033 53.908 54.840 0.169 0.000 0.819 78 L CB 2.188 44.348 42.059 0.169 0.000 1.323 78 L HN 0.688 nan 8.230 nan 0.000 0.425 79 F N -0.046 119.951 119.950 0.079 0.000 2.678 79 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 79 F C -1.774 174.093 175.800 0.112 0.000 1.118 79 F CA -1.115 56.926 58.000 0.068 0.000 0.959 79 F CB 0.992 40.075 39.000 0.139 0.000 1.305 79 F HN 0.130 nan 8.300 nan 0.000 0.443 80 L N 2.401 123.768 121.223 0.240 0.000 2.344 80 L HA 0.651 4.991 4.340 -0.000 0.000 0.272 80 L C -0.473 176.529 176.870 0.221 0.000 1.035 80 L CA -0.966 53.952 54.840 0.130 0.000 0.807 80 L CB 1.960 44.078 42.059 0.097 0.000 1.237 80 L HN 0.684 nan 8.230 nan 0.000 0.442 81 K N 0.347 120.827 120.400 0.134 0.000 2.427 81 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 81 K C -0.317 176.341 176.600 0.097 0.000 0.931 81 K CA -0.620 55.763 56.287 0.159 0.000 0.793 81 K CB 2.255 34.858 32.500 0.170 0.000 1.211 81 K HN 0.760 nan 8.250 nan 0.000 0.426 82 G N 1.931 110.782 108.800 0.085 0.000 2.539 82 G HA2 0.170 4.130 3.960 -0.000 0.000 0.258 82 G HA3 0.170 4.130 3.960 -0.000 0.000 0.258 82 G C -1.892 173.042 174.900 0.058 0.000 1.202 82 G CA -1.278 43.856 45.100 0.057 0.000 0.851 82 G HN 0.309 nan 8.290 nan 0.000 0.556 83 P HA -0.128 nan 4.420 nan 0.000 0.221 83 P C 1.767 179.096 177.300 0.048 0.000 1.145 83 P CA 0.984 64.111 63.100 0.045 0.000 0.795 83 P CB 0.126 31.846 31.700 0.035 0.000 0.775 84 N N 0.043 118.770 118.700 0.044 0.000 2.443 84 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 84 N C 1.427 176.973 175.510 0.060 0.000 1.037 84 N CA 1.451 54.526 53.050 0.042 0.000 0.896 84 N CB -0.752 37.752 38.487 0.028 0.000 0.959 84 N HN 0.067 nan 8.380 nan 0.000 0.442 85 A N 1.273 124.141 122.820 0.079 0.000 2.066 85 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 85 A C 1.365 179.028 177.584 0.131 0.000 1.157 85 A CA -0.101 52.012 52.037 0.127 0.000 0.670 85 A CB -0.406 18.693 19.000 0.166 0.000 0.804 85 A HN 0.274 nan 8.150 nan 0.000 0.453 86 L N 0.433 121.712 121.223 0.094 0.000 2.540 86 L HA 0.265 4.604 4.340 -0.000 0.000 0.276 86 L C 0.403 177.318 176.870 0.076 0.000 1.212 86 L CA -0.039 54.848 54.840 0.078 0.000 0.893 86 L CB 0.439 42.531 42.059 0.054 0.000 1.138 86 L HN 0.317 nan 8.230 nan 0.000 0.491 87 A N 4.795 127.658 122.820 0.073 0.000 2.393 87 A HA 0.580 4.900 4.320 -0.000 0.000 0.306 87 A C -0.458 177.153 177.584 0.045 0.000 1.050 87 A CA -0.840 51.237 52.037 0.067 0.000 0.724 87 A CB 1.048 20.101 19.000 0.088 0.000 1.248 87 A HN 0.733 nan 8.150 nan 0.000 0.424 88 R N 2.543 123.064 120.500 0.035 0.000 2.585 88 R HA 0.200 4.539 4.340 -0.000 0.000 0.275 88 R C -2.275 174.036 176.300 0.018 0.000 1.018 88 R CA -0.757 55.354 56.100 0.018 0.000 1.072 88 R CB 0.155 30.464 30.300 0.015 0.000 0.953 88 R HN 0.531 nan 8.270 nan 0.000 0.419 89 P HA 0.070 nan 4.420 nan 0.000 0.276 89 P C -0.256 177.032 177.300 -0.019 0.000 1.244 89 P CA -0.424 62.664 63.100 -0.020 0.000 0.801 89 P CB 0.887 32.542 31.700 -0.074 0.000 1.006 90 G N 1.665 110.464 108.800 -0.001 0.000 2.403 90 G HA2 0.034 3.994 3.960 -0.000 0.000 0.259 90 G HA3 0.034 3.994 3.960 -0.000 0.000 0.259 90 G C 0.214 175.066 174.900 -0.080 0.000 1.244 90 G CA -0.350 44.720 45.100 -0.050 0.000 0.849 90 G HN 0.560 nan 8.290 nan 0.000 0.532 91 N N 2.540 121.171 118.700 -0.115 0.000 2.452 91 N HA 0.080 4.820 4.740 -0.000 0.000 0.266 91 N C -1.471 173.937 175.510 -0.171 0.000 1.209 91 N CA -1.515 51.477 53.050 -0.098 0.000 0.929 91 N CB 1.662 40.109 38.487 -0.067 0.000 1.063 91 N HN 0.035 nan 8.380 nan 0.000 0.472 92 P HA -0.073 nan 4.420 nan 0.000 0.224 92 P C 0.774 177.971 177.300 -0.171 0.000 1.142 92 P CA 0.919 63.973 63.100 -0.077 0.000 0.778 92 P CB 0.348 32.112 31.700 0.107 0.000 0.764 93 R N -1.160 119.263 120.500 -0.128 0.000 2.254 93 R HA 0.114 4.454 4.340 -0.000 0.000 0.195 93 R C 0.234 176.426 176.300 -0.181 0.000 0.957 93 R CA 0.661 56.691 56.100 -0.118 0.000 1.024 93 R CB -0.429 29.842 30.300 -0.049 0.000 0.952 93 R HN 0.168 nan 8.270 nan 0.000 0.484 94 D N -0.397 119.852 120.400 -0.253 0.000 3.036 94 D HA 0.087 4.727 4.640 -0.000 0.000 0.244 94 D C -1.999 174.079 176.300 -0.370 0.000 1.337 94 D CA -1.190 52.652 54.000 -0.262 0.000 0.829 94 D CB 0.992 41.713 40.800 -0.131 0.000 1.478 94 D HN -0.128 nan 8.370 nan 0.000 0.570 95 P HA -0.133 nan 4.420 nan 0.000 0.214 95 P C 1.379 178.322 177.300 -0.595 0.000 1.163 95 P CA 1.092 63.630 63.100 -0.937 0.000 0.883 95 P CB -0.054 30.399 31.700 -2.079 0.000 0.788 96 W N 0.016 121.207 121.300 -0.182 0.000 2.425 96 W HA 0.071 4.731 4.660 -0.000 0.000 0.277 96 W C 2.465 178.948 176.519 -0.059 0.000 1.231 96 W CA 0.427 57.716 57.345 -0.094 0.000 1.248 96 W CB -0.933 28.472 29.460 -0.091 0.000 1.117 96 W HN 0.040 nan 8.180 nan 0.000 0.568 97 G N -0.596 108.259 108.800 0.093 0.000 3.088 97 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.217 97 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.217 97 G C 1.197 176.113 174.900 0.026 0.000 1.159 97 G CA 1.172 46.309 45.100 0.061 0.000 0.760 97 G HN 0.254 nan 8.290 nan 0.000 0.550 98 T N -2.780 111.772 114.554 -0.004 0.000 2.964 98 T HA 0.533 4.882 4.350 -0.000 0.000 0.249 98 T C 1.357 176.064 174.700 0.011 0.000 1.000 98 T CA 0.606 62.701 62.100 -0.008 0.000 0.992 98 T CB 0.241 69.083 68.868 -0.043 0.000 1.087 98 T HN 0.303 nan 8.240 nan 0.000 0.489 99 A N 1.899 124.732 122.820 0.022 0.000 2.531 99 A HA 0.327 4.647 4.320 -0.000 0.000 0.236 99 A C 0.266 177.894 177.584 0.073 0.000 1.062 99 A CA -0.243 51.827 52.037 0.055 0.000 0.760 99 A CB -0.227 18.837 19.000 0.107 0.000 0.995 99 A HN 0.612 nan 8.150 nan 0.000 0.501 100 E N 2.982 123.220 120.200 0.064 0.000 2.217 100 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 100 E C -2.344 174.306 176.600 0.083 0.000 1.068 100 E CA -1.719 54.721 56.400 0.066 0.000 0.882 100 E CB 0.323 30.057 29.700 0.056 0.000 1.039 100 E HN 0.404 nan 8.360 nan 0.000 0.418 101 P HA -0.029 nan 4.420 nan 0.000 0.269 101 P C -1.105 176.249 177.300 0.091 0.000 1.209 101 P CA -0.278 62.876 63.100 0.090 0.000 0.776 101 P CB 0.762 32.510 31.700 0.080 0.000 0.876 102 V N 5.658 125.624 119.914 0.087 0.000 2.334 102 V HA 0.214 4.333 4.120 -0.000 0.000 0.267 102 V C -2.041 174.112 176.094 0.098 0.000 1.040 102 V CA -1.821 60.536 62.300 0.095 0.000 0.866 102 V CB 0.725 32.575 31.823 0.045 0.000 1.019 102 V HN 0.536 nan 8.190 nan 0.000 0.468 103 P HA -0.026 nan 4.420 nan 0.000 0.264 103 P C -0.735 176.652 177.300 0.145 0.000 1.193 103 P CA -0.004 63.175 63.100 0.132 0.000 0.763 103 P CB 0.144 31.919 31.700 0.125 0.000 0.810 104 Y N 6.557 126.877 120.300 0.033 0.000 2.584 104 Y HA 0.212 4.762 4.550 -0.000 0.000 0.351 104 Y C -2.075 173.808 175.900 -0.028 0.000 1.030 104 Y CA -2.660 55.438 58.100 -0.004 0.000 1.332 104 Y CB -0.502 37.946 38.460 -0.019 0.000 1.148 104 Y HN 0.404 nan 8.280 nan 0.000 0.528 105 P HA -0.147 nan 4.420 nan 0.000 0.267 105 P C 0.361 177.631 177.300 -0.051 0.000 1.201 105 P CA 0.433 63.431 63.100 -0.170 0.000 0.775 105 P CB 0.455 31.628 31.700 -0.878 0.000 0.854 106 F N 3.415 123.275 119.950 -0.149 0.000 2.367 106 F HA -0.032 4.494 4.527 -0.000 0.000 0.298 106 F C 1.594 177.371 175.800 -0.037 0.000 1.094 106 F CA 0.720 58.688 58.000 -0.055 0.000 1.409 106 F CB -0.650 38.338 39.000 -0.020 0.000 1.064 106 F HN 0.257 nan 8.300 nan 0.000 0.528 107 F N -0.369 119.559 119.950 -0.036 0.000 2.802 107 F HA 0.237 4.764 4.527 -0.000 0.000 0.300 107 F C 0.658 176.404 175.800 -0.090 0.000 1.168 107 F CA 0.525 58.438 58.000 -0.145 0.000 1.433 107 F CB -1.417 37.551 39.000 -0.052 0.000 1.115 107 F HN -0.082 nan 8.300 nan 0.000 0.582 108 T N -0.303 114.086 114.554 -0.274 0.000 2.887 108 T HA 0.457 4.807 4.350 -0.000 0.000 0.292 108 T C -0.080 174.655 174.700 0.059 0.000 1.087 108 T CA -0.480 61.582 62.100 -0.063 0.000 1.009 108 T CB 1.918 70.721 68.868 -0.109 0.000 1.203 108 T HN 0.298 nan 8.240 nan 0.000 0.518 109 E N 0.327 120.588 120.200 0.101 0.000 2.702 109 E HA 0.169 4.519 4.350 -0.000 0.000 0.225 109 E C -0.766 175.948 176.600 0.189 0.000 0.942 109 E CA -0.053 56.435 56.400 0.147 0.000 1.210 109 E CB 1.056 30.775 29.700 0.031 0.000 1.143 109 E HN 0.380 nan 8.360 nan 0.000 0.544 110 E N 1.752 122.041 120.200 0.147 0.000 3.108 110 E HA 0.223 4.573 4.350 -0.000 0.000 0.228 110 E C -1.745 174.932 176.600 0.129 0.000 1.176 110 E CA -0.435 56.057 56.400 0.154 0.000 0.881 110 E CB 0.553 30.307 29.700 0.090 0.000 1.354 110 E HN -0.017 nan 8.360 nan 0.000 0.400 111 L N 3.468 124.721 121.223 0.050 0.000 2.276 111 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 111 L C -1.033 175.857 176.870 0.033 0.000 1.061 111 L CA -0.225 54.524 54.840 -0.152 0.000 0.807 111 L CB 0.397 42.044 42.059 -0.687 0.000 1.177 111 L HN 0.423 nan 8.230 nan 0.000 0.429 112 H N 3.088 122.008 119.070 -0.250 0.000 2.621 112 H HA 0.524 5.080 4.556 -0.000 0.000 0.360 112 H C -1.068 174.123 175.328 -0.227 0.000 1.163 112 H CA -0.334 55.560 56.048 -0.257 0.000 1.194 112 H CB 1.410 30.994 29.762 -0.297 0.000 1.649 112 H HN 0.536 nan 8.280 nan 0.000 0.532 113 Y N -1.386 118.885 120.300 -0.049 0.000 2.457 113 Y HA 0.723 5.273 4.550 -0.000 0.000 0.333 113 Y C -0.689 175.195 175.900 -0.027 0.000 1.119 113 Y CA -1.088 56.974 58.100 -0.063 0.000 1.143 113 Y CB 1.294 39.714 38.460 -0.066 0.000 1.230 113 Y HN 0.513 nan 8.280 nan 0.000 0.469 114 E N 1.612 121.902 120.200 0.149 0.000 2.448 114 E HA 0.309 4.659 4.350 -0.000 0.000 0.288 114 E C -0.918 175.758 176.600 0.127 0.000 0.936 114 E CA -0.606 55.849 56.400 0.092 0.000 0.809 114 E CB 1.555 31.273 29.700 0.030 0.000 1.408 114 E HN 1.079 nan 8.360 nan 0.000 0.393 115 G N 2.924 111.809 108.800 0.141 0.000 2.380 115 G HA2 0.386 4.346 3.960 -0.000 0.000 0.262 115 G HA3 0.386 4.346 3.960 -0.000 0.000 0.262 115 G C -0.237 174.697 174.900 0.056 0.000 1.243 115 G CA 0.009 45.163 45.100 0.089 0.000 0.865 115 G HN 0.425 nan 8.290 nan 0.000 0.513 116 E N 0.686 120.929 120.200 0.072 0.000 2.433 116 E HA 0.330 4.679 4.350 -0.000 0.000 0.278 116 E C -1.468 175.199 176.600 0.110 0.000 0.976 116 E CA -1.105 55.350 56.400 0.091 0.000 0.793 116 E CB 2.131 31.902 29.700 0.119 0.000 1.311 116 E HN 0.351 nan 8.360 nan 0.000 0.460 117 L N 1.327 122.637 121.223 0.146 0.000 2.305 117 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 117 L C -0.863 176.107 176.870 0.167 0.000 1.085 117 L CA 0.104 55.038 54.840 0.158 0.000 0.813 117 L CB 0.790 42.950 42.059 0.169 0.000 1.157 117 L HN 0.697 nan 8.230 nan 0.000 0.436 118 A N 4.853 127.774 122.820 0.169 0.000 2.337 118 A HA 0.818 5.138 4.320 -0.000 0.000 0.331 118 A C -1.194 176.490 177.584 0.166 0.000 1.137 118 A CA -0.611 51.512 52.037 0.143 0.000 0.807 118 A CB 1.564 20.626 19.000 0.104 0.000 1.250 118 A HN 0.540 nan 8.150 nan 0.000 0.468 119 V N 1.643 121.615 119.914 0.095 0.000 2.495 119 V HA 0.463 4.582 4.120 -0.000 0.000 0.298 119 V C -0.537 175.526 176.094 -0.052 0.000 1.031 119 V CA -0.529 61.765 62.300 -0.010 0.000 0.871 119 V CB 1.645 33.471 31.823 0.005 0.000 0.988 119 V HN 0.631 nan 8.190 nan 0.000 0.432 120 V N 5.292 125.136 119.914 -0.116 0.000 2.357 120 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 120 V C 0.103 176.143 176.094 -0.091 0.000 1.018 120 V CA -0.671 61.596 62.300 -0.055 0.000 0.841 120 V CB 1.737 33.563 31.823 0.005 0.000 0.991 120 V HN 0.635 nan 8.190 nan 0.000 0.437 121 V N 4.805 124.686 119.914 -0.054 0.000 2.585 121 V HA 0.253 4.373 4.120 -0.000 0.000 0.296 121 V C 1.411 177.481 176.094 -0.041 0.000 1.035 121 V CA 1.151 63.423 62.300 -0.046 0.000 1.084 121 V CB 1.007 32.811 31.823 -0.031 0.000 0.953 121 V HN 1.019 nan 8.190 nan 0.000 0.483 122 G N 3.304 112.081 108.800 -0.039 0.000 2.559 122 G HA2 0.087 4.047 3.960 -0.000 0.000 0.209 122 G HA3 0.087 4.047 3.960 -0.000 0.000 0.209 122 G C 0.197 175.074 174.900 -0.038 0.000 1.151 122 G CA 0.013 45.080 45.100 -0.055 0.000 0.824 122 G HN 0.653 nan 8.290 nan 0.000 0.543 123 D N -0.359 120.045 120.400 0.006 0.000 2.457 123 D HA 0.318 4.958 4.640 -0.000 0.000 0.240 123 D C -0.348 176.015 176.300 0.105 0.000 1.041 123 D CA -0.654 53.364 54.000 0.030 0.000 0.861 123 D CB 2.198 42.978 40.800 -0.034 0.000 1.394 123 D HN 0.026 nan 8.370 nan 0.000 0.473 124 R N 1.240 121.777 120.500 0.062 0.000 2.583 124 R HA 0.093 4.433 4.340 -0.000 0.000 0.274 124 R C -0.532 175.792 176.300 0.041 0.000 0.998 124 R CA 0.487 56.603 56.100 0.026 0.000 1.081 124 R CB 0.281 30.578 30.300 -0.005 0.000 0.940 124 R HN 0.404 nan 8.270 nan 0.000 0.413 125 M N 5.249 124.804 119.600 -0.076 0.000 2.134 125 M HA 0.344 4.824 4.480 -0.000 0.000 0.310 125 M C -0.536 175.643 176.300 -0.201 0.000 0.966 125 M CA -0.387 54.793 55.300 -0.199 0.000 0.922 125 M CB 2.135 34.574 32.600 -0.268 0.000 1.537 125 M HN 0.522 nan 8.290 nan 0.000 0.424 126 R N 2.247 122.628 120.500 -0.198 0.000 2.510 126 R HA 0.348 4.687 4.340 -0.000 0.000 0.294 126 R C -1.184 175.010 176.300 -0.176 0.000 1.056 126 R CA -0.398 55.546 56.100 -0.259 0.000 0.918 126 R CB 0.742 30.852 30.300 -0.317 0.000 1.187 126 R HN 0.799 nan 8.270 nan 0.000 0.437 127 H N 0.705 119.702 119.070 -0.122 0.000 2.765 127 H HA -0.122 4.434 4.556 -0.000 0.000 0.332 127 H C -1.276 174.001 175.328 -0.085 0.000 1.180 127 H CA 0.496 56.493 56.048 -0.085 0.000 1.142 127 H CB -1.526 28.205 29.762 -0.052 0.000 1.576 127 H HN 0.219 nan 8.280 nan 0.000 0.420 128 V N 3.270 123.177 119.914 -0.012 0.000 2.357 128 V HA 0.321 4.441 4.120 -0.000 0.000 0.284 128 V C -1.522 174.553 176.094 -0.031 0.000 1.018 128 V CA -1.400 60.856 62.300 -0.073 0.000 0.841 128 V CB 2.109 33.770 31.823 -0.269 0.000 0.991 128 V HN 0.209 nan 8.190 nan 0.000 0.437 129 P HA 0.208 nan 4.420 nan 0.000 0.272 129 P C -2.377 174.935 177.300 0.022 0.000 1.223 129 P CA -1.521 61.589 63.100 0.017 0.000 0.784 129 P CB 0.789 32.504 31.700 0.024 0.000 0.923 130 P HA -0.207 nan 4.420 nan 0.000 0.216 130 P C 1.131 178.458 177.300 0.045 0.000 1.154 130 P CA 1.811 64.935 63.100 0.041 0.000 0.865 130 P CB -0.167 31.561 31.700 0.046 0.000 0.789 131 E N -0.459 119.766 120.200 0.042 0.000 2.265 131 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 131 E C 1.419 178.055 176.600 0.059 0.000 0.996 131 E CA 1.103 57.530 56.400 0.045 0.000 0.832 131 E CB -0.555 29.167 29.700 0.036 0.000 0.756 131 E HN 0.363 nan 8.360 nan 0.000 0.491 132 K N -0.303 120.140 120.400 0.072 0.000 2.355 132 K HA 0.331 4.651 4.320 -0.000 0.000 0.198 132 K C 1.766 178.472 176.600 0.177 0.000 1.039 132 K CA 0.392 56.751 56.287 0.119 0.000 1.075 132 K CB 0.596 33.179 32.500 0.137 0.000 0.870 132 K HN 0.083 nan 8.250 nan 0.000 0.540 133 A N 1.972 124.850 122.820 0.097 0.000 1.851 133 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 133 A C 1.978 179.649 177.584 0.145 0.000 1.195 133 A CA 1.355 53.436 52.037 0.074 0.000 0.622 133 A CB -0.809 18.212 19.000 0.036 0.000 0.831 133 A HN 0.198 nan 8.150 nan 0.000 0.444 134 L N -0.269 121.030 121.223 0.127 0.000 2.349 134 L HA -0.189 4.151 4.340 -0.000 0.000 0.220 134 L C 2.035 178.977 176.870 0.120 0.000 1.130 134 L CA 1.287 56.208 54.840 0.135 0.000 0.791 134 L CB -0.631 41.513 42.059 0.141 0.000 0.918 134 L HN 0.493 nan 8.230 nan 0.000 0.444 135 D N -0.435 120.045 120.400 0.134 0.000 2.312 135 D HA -0.138 4.502 4.640 -0.000 0.000 0.211 135 D C 1.287 177.566 176.300 -0.034 0.000 0.964 135 D CA 0.881 54.909 54.000 0.046 0.000 0.877 135 D CB 0.248 41.057 40.800 0.016 0.000 0.924 135 D HN 0.466 nan 8.370 nan 0.000 0.515 136 H N -1.193 117.867 119.070 -0.017 0.000 2.529 136 H HA 0.198 4.754 4.556 -0.000 0.000 0.277 136 H C -0.033 175.259 175.328 -0.060 0.000 1.004 136 H CA -0.151 55.875 56.048 -0.037 0.000 1.167 136 H CB 0.581 30.322 29.762 -0.037 0.000 1.445 136 H HN -0.135 nan 8.280 nan 0.000 0.554 137 V N 1.823 121.756 119.914 0.031 0.000 2.432 137 V HA -0.022 4.098 4.120 -0.000 0.000 0.275 137 V C 1.079 177.107 176.094 -0.112 0.000 1.043 137 V CA -0.248 62.003 62.300 -0.082 0.000 0.925 137 V CB 1.473 33.199 31.823 -0.161 0.000 0.985 137 V HN 0.265 nan 8.190 nan 0.000 0.466 138 L N 5.111 126.255 121.223 -0.131 0.000 2.068 138 L HA 0.507 4.846 4.340 -0.000 0.000 0.204 138 L C 0.875 177.676 176.870 -0.115 0.000 1.076 138 L CA 2.183 56.959 54.840 -0.106 0.000 0.753 138 L CB -0.358 41.644 42.059 -0.096 0.000 0.910 138 L HN 0.805 nan 8.230 nan 0.000 0.439 139 G N -3.320 105.351 108.800 -0.217 0.000 2.430 139 G HA2 0.356 4.316 3.960 -0.000 0.000 0.300 139 G HA3 0.356 4.316 3.960 -0.000 0.000 0.300 139 G C -2.072 172.580 174.900 -0.414 0.000 1.330 139 G CA -0.538 44.437 45.100 -0.207 0.000 0.813 139 G HN -0.053 nan 8.290 nan 0.000 0.487 140 Y N -0.837 119.525 120.300 0.103 0.000 2.446 140 Y HA 0.817 5.366 4.550 -0.000 0.000 0.345 140 Y C 0.729 176.704 175.900 0.125 0.000 0.984 140 Y CA -0.581 57.581 58.100 0.104 0.000 1.058 140 Y CB 2.669 41.186 38.460 0.094 0.000 1.220 140 Y HN 0.729 nan 8.280 nan 0.000 0.455 141 T N 0.523 115.221 114.554 0.241 0.000 2.669 141 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 141 T C -1.534 173.242 174.700 0.126 0.000 1.019 141 T CA -0.523 61.681 62.100 0.172 0.000 1.039 141 T CB 1.058 70.006 68.868 0.133 0.000 1.374 141 T HN 0.342 nan 8.240 nan 0.000 0.523 142 V N 1.014 120.961 119.914 0.055 0.000 2.769 142 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 142 V C 0.068 176.179 176.094 0.028 0.000 1.058 142 V CA -0.629 61.691 62.300 0.034 0.000 0.952 142 V CB 1.207 33.013 31.823 -0.028 0.000 1.019 142 V HN 1.164 nan 8.190 nan 0.000 0.445 143 A N 2.380 125.227 122.820 0.044 0.000 2.587 143 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 143 A C -1.531 176.089 177.584 0.059 0.000 1.087 143 A CA -0.571 51.497 52.037 0.053 0.000 0.692 143 A CB 2.196 21.240 19.000 0.074 0.000 1.291 143 A HN 0.677 nan 8.150 nan 0.000 0.407 144 V N 2.047 122.000 119.914 0.065 0.000 2.380 144 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 144 V C -0.922 175.221 176.094 0.082 0.000 1.015 144 V CA -0.408 61.936 62.300 0.074 0.000 0.834 144 V CB 1.465 33.324 31.823 0.060 0.000 1.009 144 V HN 0.904 nan 8.190 nan 0.000 0.428 145 D N 5.702 126.162 120.400 0.100 0.000 2.435 145 D HA 0.149 4.789 4.640 -0.000 0.000 0.230 145 D C 0.182 176.509 176.300 0.045 0.000 1.215 145 D CA -0.295 53.781 54.000 0.126 0.000 0.947 145 D CB 0.292 41.206 40.800 0.190 0.000 1.048 145 D HN 0.209 nan 8.370 nan 0.000 0.512 146 I N 3.272 123.819 120.570 -0.038 0.000 2.556 146 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 146 I C 0.586 176.513 176.117 -0.317 0.000 1.114 146 I CA 0.271 61.391 61.300 -0.301 0.000 1.418 146 I CB 0.589 38.182 38.000 -0.677 0.000 1.394 146 I HN 0.286 nan 8.210 nan 0.000 0.552 147 T N 5.297 119.667 114.554 -0.306 0.000 2.881 147 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 147 T C -0.089 174.500 174.700 -0.185 0.000 1.000 147 T CA -0.578 61.404 62.100 -0.197 0.000 0.978 147 T CB 1.918 70.646 68.868 -0.232 0.000 0.997 147 T HN 0.656 nan 8.240 nan 0.000 0.443 148 A N 2.739 125.549 122.820 -0.016 0.000 2.582 148 A HA 0.477 4.797 4.320 -0.000 0.000 0.336 148 A C 1.409 178.932 177.584 -0.102 0.000 1.445 148 A CA -0.557 51.496 52.037 0.027 0.000 0.997 148 A CB 0.103 19.309 19.000 0.344 0.000 1.148 148 A HN 0.744 nan 8.150 nan 0.000 0.514 149 R N 1.383 121.728 120.500 -0.258 0.000 2.117 149 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 149 R C 1.486 177.664 176.300 -0.203 0.000 1.143 149 R CA 2.537 58.422 56.100 -0.359 0.000 0.968 149 R CB -0.186 29.755 30.300 -0.599 0.000 0.863 149 R HN 0.879 nan 8.270 nan 0.000 0.444 150 D N -0.583 119.759 120.400 -0.096 0.000 2.077 150 D HA -0.150 4.489 4.640 -0.000 0.000 0.196 150 D C 1.774 178.061 176.300 -0.023 0.000 0.986 150 D CA 1.711 55.685 54.000 -0.043 0.000 0.829 150 D CB -1.051 39.749 40.800 0.001 0.000 0.983 150 D HN 0.212 nan 8.370 nan 0.000 0.453 151 V N -1.182 118.748 119.914 0.027 0.000 2.720 151 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 151 V C 2.383 178.468 176.094 -0.016 0.000 1.082 151 V CA 1.968 64.283 62.300 0.026 0.000 1.101 151 V CB -1.354 30.506 31.823 0.062 0.000 0.693 151 V HN 0.238 nan 8.190 nan 0.000 0.479 152 Q N 0.630 120.375 119.800 -0.093 0.000 2.291 152 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 152 Q C 2.082 178.040 176.000 -0.070 0.000 0.976 152 Q CA 1.727 57.402 55.803 -0.213 0.000 0.875 152 Q CB -0.008 28.415 28.738 -0.524 0.000 0.927 152 Q HN 0.762 nan 8.270 nan 0.000 0.450 153 K N -0.744 119.630 120.400 -0.043 0.000 2.308 153 K HA 0.046 4.366 4.320 -0.000 0.000 0.197 153 K C 1.714 178.333 176.600 0.032 0.000 1.049 153 K CA 0.568 56.858 56.287 0.006 0.000 0.991 153 K CB 0.409 32.895 32.500 -0.024 0.000 0.836 153 K HN 0.046 nan 8.250 nan 0.000 0.500 154 K N 0.670 121.083 120.400 0.021 0.000 2.141 154 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 154 K C 0.207 176.824 176.600 0.029 0.000 1.045 154 K CA 0.370 56.669 56.287 0.020 0.000 0.971 154 K CB 0.073 32.578 32.500 0.009 0.000 0.795 154 K HN 0.001 nan 8.250 nan 0.000 0.459 155 D N 1.144 121.564 120.400 0.034 0.000 2.364 155 D HA -0.083 4.557 4.640 -0.000 0.000 0.236 155 D C 1.009 177.340 176.300 0.052 0.000 1.221 155 D CA -0.005 54.015 54.000 0.034 0.000 0.891 155 D CB 0.567 41.385 40.800 0.030 0.000 1.190 155 D HN -0.150 nan 8.370 nan 0.000 0.449 156 L N 0.176 121.415 121.223 0.027 0.000 2.056 156 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 156 L C 0.546 177.423 176.870 0.012 0.000 1.078 156 L CA 1.894 56.742 54.840 0.014 0.000 0.749 156 L CB -0.003 42.055 42.059 -0.002 0.000 0.901 156 L HN 0.285 nan 8.230 nan 0.000 0.433 157 Q N -2.648 117.174 119.800 0.036 0.000 2.615 157 Q HA 0.135 4.475 4.340 -0.000 0.000 0.298 157 Q C -0.984 175.137 176.000 0.201 0.000 1.023 157 Q CA -0.554 55.259 55.803 0.018 0.000 0.768 157 Q CB 0.669 29.390 28.738 -0.029 0.000 1.500 157 Q HN 0.149 nan 8.270 nan 0.000 0.441 158 W N 1.293 122.569 121.300 -0.040 0.000 3.314 158 W HA 0.172 4.832 4.660 0.000 0.000 0.413 158 W C 1.077 177.582 176.519 -0.024 0.000 1.007 158 W CA -0.430 56.878 57.345 -0.062 0.000 1.881 158 W CB -1.340 28.030 29.460 -0.149 0.000 0.928 158 W HN 0.273 nan 8.180 nan 0.000 0.818 159 V N 0.628 120.633 119.914 0.153 0.000 2.244 159 V HA -0.245 3.875 4.120 -0.000 0.000 0.244 159 V C 2.495 178.576 176.094 -0.022 0.000 1.042 159 V CA 1.643 63.982 62.300 0.065 0.000 1.006 159 V CB -0.536 31.292 31.823 0.007 0.000 0.641 159 V HN 0.122 nan 8.190 nan 0.000 0.446 160 R N -0.031 120.399 120.500 -0.115 0.000 2.115 160 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 160 R C 2.375 178.627 176.300 -0.079 0.000 1.100 160 R CA 1.206 57.122 56.100 -0.307 0.000 0.980 160 R CB -0.467 29.473 30.300 -0.600 0.000 0.875 160 R HN 0.537 nan 8.270 nan 0.000 0.445 161 A N 0.981 123.823 122.820 0.037 0.000 1.969 161 A HA -0.108 4.211 4.320 -0.000 0.000 0.218 161 A C 1.742 179.465 177.584 0.230 0.000 1.169 161 A CA 1.274 53.374 52.037 0.105 0.000 0.635 161 A CB 0.116 19.037 19.000 -0.132 0.000 0.810 161 A HN 0.051 nan 8.150 nan 0.000 0.445 162 K N -1.918 118.618 120.400 0.226 0.000 2.474 162 K HA 0.185 4.505 4.320 -0.000 0.000 0.204 162 K C 0.912 177.735 176.600 0.373 0.000 1.220 162 K CA 0.658 57.161 56.287 0.361 0.000 0.966 162 K CB 0.509 33.207 32.500 0.331 0.000 1.049 162 K HN 0.260 nan 8.250 nan 0.000 0.554 163 S N 1.023 116.817 115.700 0.156 0.000 2.588 163 S HA 0.369 4.839 4.470 -0.000 0.000 0.245 163 S C 0.054 174.568 174.600 -0.144 0.000 1.021 163 S CA -0.389 57.851 58.200 0.066 0.000 1.006 163 S CB -0.127 63.130 63.200 0.094 0.000 0.830 163 S HN 0.271 nan 8.310 nan 0.000 0.468 164 A N 1.058 123.559 122.820 -0.532 0.000 2.366 164 A HA 0.419 4.738 4.320 -0.000 0.000 0.249 164 A C -0.094 177.258 177.584 -0.387 0.000 1.084 164 A CA -0.418 51.228 52.037 -0.652 0.000 0.794 164 A CB 0.076 18.354 19.000 -1.203 0.000 1.034 164 A HN 0.465 nan 8.150 nan 0.000 0.491 165 D N 1.444 121.750 120.400 -0.156 0.000 2.525 165 D HA 0.120 4.760 4.640 -0.000 0.000 0.235 165 D C 0.344 176.723 176.300 0.132 0.000 1.137 165 D CA 0.974 54.978 54.000 0.007 0.000 0.868 165 D CB 0.336 41.157 40.800 0.035 0.000 1.180 165 D HN 0.496 nan 8.370 nan 0.000 0.465 166 K N 1.535 122.037 120.400 0.171 0.000 3.341 166 K HA -0.222 4.098 4.320 -0.000 0.000 0.305 166 K C 0.641 177.461 176.600 0.367 0.000 1.270 166 K CA 0.448 56.871 56.287 0.227 0.000 0.897 166 K CB -2.054 30.564 32.500 0.195 0.000 1.264 166 K HN 0.381 nan 8.250 nan 0.000 0.468 167 F N 0.145 120.141 119.950 0.076 0.000 2.795 167 F HA 0.151 4.678 4.527 -0.000 0.000 0.303 167 F C 0.971 176.824 175.800 0.088 0.000 1.186 167 F CA -0.172 57.876 58.000 0.080 0.000 1.415 167 F CB 0.144 39.204 39.000 0.100 0.000 1.106 167 F HN 0.077 nan 8.300 nan 0.000 0.558 168 L N 0.930 122.290 121.223 0.228 0.000 2.475 168 L HA 0.501 4.841 4.340 -0.000 0.000 0.253 168 L C -2.889 174.045 176.870 0.106 0.000 1.483 168 L CA -2.036 52.896 54.840 0.153 0.000 0.869 168 L CB 0.579 42.729 42.059 0.151 0.000 1.086 168 L HN -0.266 nan 8.230 nan 0.000 0.514 169 P HA 0.288 nan 4.420 nan 0.000 0.268 169 P C -1.312 176.016 177.300 0.047 0.000 1.204 169 P CA 0.130 63.267 63.100 0.062 0.000 0.768 169 P CB 0.889 32.622 31.700 0.056 0.000 0.842 170 L N 3.046 124.288 121.223 0.030 0.000 2.493 170 L HA 0.809 5.149 4.340 -0.000 0.000 0.265 170 L C -0.019 176.847 176.870 -0.007 0.000 0.954 170 L CA 0.297 55.150 54.840 0.022 0.000 0.844 170 L CB 1.677 43.762 42.059 0.043 0.000 1.302 170 L HN 0.668 nan 8.230 nan 0.000 0.405 171 G N 3.831 112.610 108.800 -0.035 0.000 2.373 171 G HA2 0.140 4.099 3.960 -0.000 0.000 0.250 171 G HA3 0.140 4.099 3.960 -0.000 0.000 0.250 171 G C -2.871 171.899 174.900 -0.217 0.000 1.304 171 G CA 0.175 45.220 45.100 -0.093 0.000 0.948 171 G HN 0.371 nan 8.290 nan 0.000 0.474 172 P HA 0.207 nan 4.420 nan 0.000 0.231 172 P C -0.243 176.859 177.300 -0.331 0.000 1.168 172 P CA 1.632 64.379 63.100 -0.588 0.000 0.779 172 P CB 0.114 31.124 31.700 -1.150 0.000 0.844 173 W N -0.111 121.224 121.300 0.059 0.000 2.881 173 W HA 0.533 5.193 4.660 -0.000 0.000 0.380 173 W C -2.039 174.541 176.519 0.102 0.000 1.170 173 W CA -1.482 55.913 57.345 0.085 0.000 1.171 173 W CB -0.514 28.993 29.460 0.078 0.000 1.464 173 W HN -0.265 nan 8.180 nan 0.000 0.574 174 L N 0.131 121.635 121.223 0.469 0.000 2.334 174 L HA 0.878 5.218 4.340 -0.000 0.000 0.273 174 L C -0.370 176.679 176.870 0.298 0.000 1.013 174 L CA -1.123 53.919 54.840 0.336 0.000 0.816 174 L CB 1.703 43.903 42.059 0.234 0.000 1.278 174 L HN 0.441 nan 8.230 nan 0.000 0.431 175 E N 0.261 120.633 120.200 0.287 0.000 2.133 175 E HA 0.372 4.722 4.350 -0.000 0.000 0.274 175 E C 0.628 177.370 176.600 0.237 0.000 0.930 175 E CA 0.115 56.656 56.400 0.234 0.000 0.770 175 E CB 1.537 31.384 29.700 0.246 0.000 1.104 175 E HN 0.840 nan 8.360 nan 0.000 0.403 176 T N 0.617 115.262 114.554 0.151 0.000 3.014 176 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 176 T C 0.419 175.216 174.700 0.162 0.000 1.078 176 T CA 0.514 62.689 62.100 0.125 0.000 1.135 176 T CB -0.037 68.867 68.868 0.059 0.000 0.895 176 T HN 0.360 nan 8.240 nan 0.000 0.480 177 D N 0.319 120.805 120.400 0.143 0.000 2.441 177 D HA 0.605 5.245 4.640 -0.000 0.000 0.231 177 D C -1.085 175.280 176.300 0.108 0.000 1.073 177 D CA -0.617 53.454 54.000 0.118 0.000 0.850 177 D CB 0.855 41.697 40.800 0.070 0.000 1.062 177 D HN 0.331 nan 8.370 nan 0.000 0.524 178 L N 3.371 124.650 121.223 0.095 0.000 2.672 178 L HA 0.408 4.748 4.340 -0.000 0.000 0.256 178 L C -1.940 174.863 176.870 -0.112 0.000 0.946 178 L CA -0.693 54.130 54.840 -0.027 0.000 0.889 178 L CB 1.975 43.968 42.059 -0.109 0.000 1.441 178 L HN 0.242 nan 8.230 nan 0.000 0.418 179 N N 4.620 123.255 118.700 -0.107 0.000 2.500 179 N HA 0.384 5.124 4.740 -0.000 0.000 0.236 179 N C -1.926 173.469 175.510 -0.191 0.000 1.022 179 N CA -2.088 50.902 53.050 -0.101 0.000 0.935 179 N CB 1.459 39.923 38.487 -0.037 0.000 1.147 179 N HN 0.477 nan 8.380 nan 0.000 0.512 180 P HA -0.147 nan 4.420 nan 0.000 0.218 180 P C 0.232 177.437 177.300 -0.158 0.000 1.146 180 P CA 1.257 64.158 63.100 -0.330 0.000 0.813 180 P CB 0.511 32.041 31.700 -0.283 0.000 0.778 181 Q N -0.308 119.418 119.800 -0.123 0.000 2.280 181 Q HA 0.081 4.420 4.340 -0.000 0.000 0.202 181 Q C 0.076 175.981 176.000 -0.158 0.000 0.903 181 Q CA 0.526 56.242 55.803 -0.144 0.000 0.948 181 Q CB -0.206 28.454 28.738 -0.129 0.000 1.058 181 Q HN 0.296 nan 8.270 nan 0.000 0.493 182 D N 0.299 120.658 120.400 -0.068 0.000 2.879 182 D HA 0.163 4.803 4.640 -0.000 0.000 0.351 182 D C -1.163 175.216 176.300 0.132 0.000 1.239 182 D CA -0.069 53.968 54.000 0.062 0.000 0.771 182 D CB 0.385 41.224 40.800 0.065 0.000 1.176 182 D HN -0.085 nan 8.370 nan 0.000 0.496 183 T N -0.762 113.860 114.554 0.114 0.000 2.816 183 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 183 T C -1.690 173.043 174.700 0.056 0.000 1.230 183 T CA -0.535 61.641 62.100 0.127 0.000 1.007 183 T CB 0.581 69.498 68.868 0.081 0.000 1.289 183 T HN 0.067 nan 8.240 nan 0.000 0.508 184 W N 1.342 122.696 121.300 0.089 0.000 2.606 184 W HA 0.685 5.345 4.660 0.000 0.000 0.332 184 W C -0.863 175.702 176.519 0.077 0.000 1.052 184 W CA -0.568 56.824 57.345 0.079 0.000 1.223 184 W CB 1.700 31.160 29.460 0.001 0.000 1.383 184 W HN 0.383 nan 8.180 nan 0.000 0.524 185 V N 4.486 124.565 119.914 0.275 0.000 2.350 185 V HA 0.500 4.619 4.120 -0.000 0.000 0.285 185 V C -0.151 176.040 176.094 0.162 0.000 1.014 185 V CA -1.155 61.249 62.300 0.172 0.000 0.831 185 V CB 0.818 32.698 31.823 0.096 0.000 1.000 185 V HN 0.476 nan 8.190 nan 0.000 0.433 186 R N 2.672 123.263 120.500 0.151 0.000 2.494 186 R HA 0.707 5.047 4.340 -0.000 0.000 0.305 186 R C -0.754 175.592 176.300 0.078 0.000 0.959 186 R CA -0.569 55.585 56.100 0.089 0.000 0.864 186 R CB 2.293 32.669 30.300 0.126 0.000 1.159 186 R HN 0.601 nan 8.270 nan 0.000 0.446 187 T N 2.912 117.436 114.554 -0.049 0.000 2.807 187 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 187 T C -1.119 173.486 174.700 -0.159 0.000 0.993 187 T CA -0.477 61.615 62.100 -0.012 0.000 0.970 187 T CB 0.616 69.482 68.868 -0.003 0.000 0.950 187 T HN 0.273 nan 8.240 nan 0.000 0.441 188 Y N 1.101 121.351 120.300 -0.084 0.000 2.364 188 Y HA 0.576 5.126 4.550 -0.000 0.000 0.340 188 Y C -0.180 175.637 175.900 -0.139 0.000 0.975 188 Y CA -1.224 56.831 58.100 -0.075 0.000 1.089 188 Y CB 1.505 39.962 38.460 -0.006 0.000 1.192 188 Y HN 0.296 nan 8.280 nan 0.000 0.454 189 V N 4.171 124.057 119.914 -0.047 0.000 2.350 189 V HA 0.258 4.378 4.120 -0.000 0.000 0.285 189 V C -0.284 175.775 176.094 -0.059 0.000 1.014 189 V CA -1.109 61.106 62.300 -0.142 0.000 0.831 189 V CB 0.957 32.616 31.823 -0.274 0.000 1.000 189 V HN 0.952 nan 8.190 nan 0.000 0.433 190 N N 4.128 122.788 118.700 -0.067 0.000 2.741 190 N HA -0.213 4.526 4.740 -0.000 0.000 0.250 190 N C 1.143 176.644 175.510 -0.014 0.000 1.115 190 N CA 1.645 54.644 53.050 -0.085 0.000 0.724 190 N CB -1.168 37.265 38.487 -0.090 0.000 1.090 190 N HN 1.483 nan 8.380 nan 0.000 0.558 191 G N -2.731 106.112 108.800 0.071 0.000 2.176 191 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 191 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 191 G C 0.098 175.116 174.900 0.197 0.000 0.986 191 G CA 0.515 45.694 45.100 0.131 0.000 0.643 191 G HN 0.490 nan 8.290 nan 0.000 0.522 192 T N 1.436 116.069 114.554 0.133 0.000 2.771 192 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 192 T C 0.063 174.753 174.700 -0.018 0.000 0.982 192 T CA -0.420 61.724 62.100 0.074 0.000 0.978 192 T CB 2.017 70.891 68.868 0.011 0.000 0.930 192 T HN 0.589 nan 8.240 nan 0.000 0.447 193 L N 4.601 125.734 121.223 -0.150 0.000 2.534 193 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 193 L C 1.122 177.850 176.870 -0.237 0.000 1.178 193 L CA 0.677 55.237 54.840 -0.466 0.000 0.907 193 L CB 0.178 41.961 42.059 -0.460 0.000 1.164 193 L HN 0.510 nan 8.230 nan 0.000 0.482 194 R N 2.794 123.163 120.500 -0.218 0.000 2.342 194 R HA 0.290 4.630 4.340 -0.000 0.000 0.204 194 R C -0.224 176.063 176.300 -0.022 0.000 0.882 194 R CA 0.232 56.293 56.100 -0.065 0.000 1.041 194 R CB 0.375 30.679 30.300 0.006 0.000 1.188 194 R HN 0.679 nan 8.270 nan 0.000 0.598 195 Q N 0.230 119.990 119.800 -0.066 0.000 2.397 195 Q HA 0.420 4.760 4.340 -0.000 0.000 0.275 195 Q C -1.271 174.703 176.000 -0.043 0.000 1.090 195 Q CA -0.462 55.327 55.803 -0.022 0.000 0.809 195 Q CB 3.240 31.994 28.738 0.026 0.000 1.362 195 Q HN -0.037 nan 8.270 nan 0.000 0.431 196 E N 0.676 120.889 120.200 0.022 0.000 2.593 196 E HA 0.401 4.751 4.350 -0.000 0.000 0.362 196 E C -1.626 175.113 176.600 0.232 0.000 0.962 196 E CA -0.218 56.263 56.400 0.135 0.000 0.760 196 E CB 0.664 30.427 29.700 0.105 0.000 1.521 196 E HN 0.777 nan 8.360 nan 0.000 0.384 197 G N 2.077 110.991 108.800 0.189 0.000 2.533 197 G HA2 0.354 4.314 3.960 -0.000 0.000 0.304 197 G HA3 0.354 4.314 3.960 -0.000 0.000 0.304 197 G C -1.631 173.211 174.900 -0.096 0.000 1.263 197 G CA -0.619 44.534 45.100 0.088 0.000 0.964 197 G HN 0.500 nan 8.290 nan 0.000 0.479 198 H N -0.108 118.660 119.070 -0.504 0.000 2.476 198 H HA 0.279 4.834 4.556 -0.000 0.000 0.328 198 H C 1.677 176.806 175.328 -0.333 0.000 1.073 198 H CA -0.100 55.388 56.048 -0.934 0.000 1.229 198 H CB 1.597 30.610 29.762 -1.248 0.000 1.432 198 H HN 0.556 nan 8.280 nan 0.000 0.477 199 T N 0.401 114.864 114.554 -0.150 0.000 3.025 199 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 199 T C 1.938 176.385 174.700 -0.422 0.000 1.126 199 T CA 1.120 63.100 62.100 -0.200 0.000 1.105 199 T CB -0.280 68.533 68.868 -0.091 0.000 0.884 199 T HN 0.539 nan 8.240 nan 0.000 0.522 200 S N 1.129 116.378 115.700 -0.751 0.000 2.447 200 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 200 S C 1.784 176.115 174.600 -0.449 0.000 1.006 200 S CA 0.219 58.033 58.200 -0.644 0.000 0.957 200 S CB -0.380 62.279 63.200 -0.901 0.000 0.773 200 S HN 0.407 nan 8.310 nan 0.000 0.507 201 Q N 0.643 120.185 119.800 -0.430 0.000 2.322 201 Q HA 0.341 4.680 4.340 -0.000 0.000 0.203 201 Q C -0.015 175.735 176.000 -0.417 0.000 0.923 201 Q CA 0.056 55.673 55.803 -0.310 0.000 0.949 201 Q CB -0.350 28.292 28.738 -0.159 0.000 1.039 201 Q HN 0.660 nan 8.270 nan 0.000 0.496 202 M N 0.445 119.734 119.600 -0.517 0.000 2.219 202 M HA 0.075 4.555 4.480 -0.000 0.000 0.353 202 M C 1.353 177.424 176.300 -0.381 0.000 1.304 202 M CA 0.048 55.013 55.300 -0.559 0.000 1.115 202 M CB 0.689 33.027 32.600 -0.437 0.000 1.664 202 M HN 0.059 nan 8.290 nan 0.000 0.459 203 I N 1.966 122.297 120.570 -0.398 0.000 2.226 203 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 203 I C 0.107 175.797 176.117 -0.711 0.000 1.100 203 I CA 1.188 62.148 61.300 -0.566 0.000 1.374 203 I CB -0.060 37.521 38.000 -0.698 0.000 1.057 203 I HN 0.441 nan 8.210 nan 0.000 0.413 204 F N 0.725 120.604 119.950 -0.118 0.000 2.493 204 F HA 0.304 4.831 4.527 -0.000 0.000 0.329 204 F C 0.711 176.458 175.800 -0.088 0.000 1.126 204 F CA -1.226 56.721 58.000 -0.087 0.000 0.937 204 F CB 1.228 40.188 39.000 -0.067 0.000 1.146 204 F HN -0.172 nan 8.300 nan 0.000 0.442 205 S N 1.241 116.993 115.700 0.086 0.000 2.593 205 S HA 0.244 4.713 4.470 -0.000 0.000 0.269 205 S C 1.056 175.702 174.600 0.077 0.000 1.334 205 S CA -0.785 57.433 58.200 0.030 0.000 1.015 205 S CB 1.282 64.487 63.200 0.009 0.000 0.912 205 S HN 0.438 nan 8.310 nan 0.000 0.541 206 V N 2.198 122.153 119.914 0.069 0.000 2.282 206 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 206 V C 3.002 179.156 176.094 0.101 0.000 1.057 206 V CA 2.546 64.911 62.300 0.109 0.000 1.032 206 V CB -1.833 30.092 31.823 0.170 0.000 0.645 206 V HN 1.038 nan 8.190 nan 0.000 0.447 207 A N -0.572 122.302 122.820 0.090 0.000 1.940 207 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 207 A C 2.165 179.792 177.584 0.071 0.000 1.176 207 A CA 1.995 54.078 52.037 0.077 0.000 0.631 207 A CB -0.440 18.602 19.000 0.069 0.000 0.814 207 A HN 0.677 nan 8.150 nan 0.000 0.446 208 E N -0.394 119.857 120.200 0.085 0.000 2.072 208 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 208 E C 1.881 178.539 176.600 0.098 0.000 0.982 208 E CA 0.997 57.457 56.400 0.099 0.000 0.803 208 E CB -0.265 29.521 29.700 0.143 0.000 0.755 208 E HN 0.697 nan 8.360 nan 0.000 0.453 209 I N 1.264 121.890 120.570 0.093 0.000 2.142 209 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 209 I C 2.422 178.588 176.117 0.083 0.000 1.078 209 I CA 1.159 62.510 61.300 0.085 0.000 1.343 209 I CB -0.308 37.742 38.000 0.082 0.000 1.046 209 I HN 0.104 nan 8.210 nan 0.000 0.405 210 L N -0.151 121.100 121.223 0.046 0.000 2.013 210 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 210 L C 2.779 179.630 176.870 -0.031 0.000 1.073 210 L CA 1.729 56.565 54.840 -0.008 0.000 0.753 210 L CB -0.749 41.302 42.059 -0.012 0.000 0.890 210 L HN 0.293 nan 8.230 nan 0.000 0.432 211 S N -0.920 114.785 115.700 0.008 0.000 2.359 211 S HA -0.275 4.195 4.470 -0.000 0.000 0.224 211 S C 2.071 176.692 174.600 0.036 0.000 1.035 211 S CA 1.461 59.665 58.200 0.007 0.000 1.018 211 S CB -0.427 62.797 63.200 0.041 0.000 0.876 211 S HN 0.460 nan 8.310 nan 0.000 0.448 212 Y N 1.992 122.274 120.300 -0.031 0.000 2.097 212 Y HA -0.120 4.429 4.550 -0.000 0.000 0.282 212 Y C 1.954 177.864 175.900 0.016 0.000 1.152 212 Y CA 1.846 59.948 58.100 0.003 0.000 1.136 212 Y CB -0.734 37.705 38.460 -0.035 0.000 0.975 212 Y HN 0.319 nan 8.280 nan 0.000 0.498 213 I N 0.115 120.570 120.570 -0.192 0.000 2.151 213 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 213 I C 2.617 178.322 176.117 -0.687 0.000 1.080 213 I CA 1.924 62.918 61.300 -0.510 0.000 1.339 213 I CB -0.801 37.026 38.000 -0.287 0.000 1.039 213 I HN 0.393 nan 8.210 nan 0.000 0.409 214 S N 0.063 115.549 115.700 -0.356 0.000 2.500 214 S HA -0.172 4.297 4.470 -0.000 0.000 0.239 214 S C 1.944 176.451 174.600 -0.157 0.000 0.989 214 S CA 1.396 59.429 58.200 -0.278 0.000 0.951 214 S CB -1.101 61.991 63.200 -0.181 0.000 0.759 214 S HN 0.641 nan 8.310 nan 0.000 0.523 215 T N -0.817 113.646 114.554 -0.150 0.000 2.904 215 T HA 0.040 4.390 4.350 -0.000 0.000 0.267 215 T C 1.302 176.087 174.700 0.142 0.000 1.059 215 T CA 0.893 63.028 62.100 0.059 0.000 1.137 215 T CB -0.658 68.226 68.868 0.025 0.000 0.879 215 T HN 0.743 nan 8.240 nan 0.000 0.467 216 F N -0.859 119.031 119.950 -0.100 0.000 2.834 216 F HA 0.584 5.111 4.527 -0.000 0.000 0.332 216 F C 0.162 175.908 175.800 -0.091 0.000 1.056 216 F CA -1.376 56.577 58.000 -0.079 0.000 1.178 216 F CB 0.488 39.408 39.000 -0.134 0.000 1.037 216 F HN 0.086 nan 8.300 nan 0.000 0.580 217 M N 2.366 121.414 119.600 -0.920 0.000 2.142 217 M HA 0.449 4.929 4.480 -0.000 0.000 0.299 217 M C -1.189 174.856 176.300 -0.424 0.000 0.960 217 M CA -0.319 54.614 55.300 -0.612 0.000 0.920 217 M CB 1.732 33.856 32.600 -0.793 0.000 1.541 217 M HN 0.001 nan 8.290 nan 0.000 0.429 218 T N 5.879 120.272 114.554 -0.268 0.000 2.834 218 T HA 0.318 4.668 4.350 -0.000 0.000 0.298 218 T C -0.084 174.509 174.700 -0.180 0.000 0.966 218 T CA -0.032 61.938 62.100 -0.216 0.000 1.141 218 T CB -0.009 68.760 68.868 -0.165 0.000 0.905 218 T HN 0.566 nan 8.240 nan 0.000 0.535 219 L N 4.185 125.306 121.223 -0.169 0.000 2.276 219 L HA 0.335 4.675 4.340 -0.000 0.000 0.286 219 L C 0.774 177.594 176.870 -0.084 0.000 1.061 219 L CA -0.762 54.003 54.840 -0.126 0.000 0.807 219 L CB 0.786 42.769 42.059 -0.126 0.000 1.177 219 L HN 0.496 nan 8.230 nan 0.000 0.429 220 E N 4.108 124.271 120.200 -0.061 0.000 2.318 220 E HA 0.324 4.674 4.350 -0.000 0.000 0.265 220 E C -2.296 174.289 176.600 -0.024 0.000 1.069 220 E CA -2.168 54.209 56.400 -0.039 0.000 0.893 220 E CB 0.756 30.438 29.700 -0.030 0.000 1.076 220 E HN 0.237 nan 8.360 nan 0.000 0.414 221 P HA 0.015 nan 4.420 nan 0.000 0.264 221 P C 0.218 177.516 177.300 -0.002 0.000 1.193 221 P CA 0.578 63.668 63.100 -0.018 0.000 0.763 221 P CB 0.297 31.982 31.700 -0.026 0.000 0.810 222 L N -0.817 120.408 121.223 0.002 0.000 5.044 222 L HA -0.216 4.124 4.340 -0.000 0.000 0.412 222 L C 0.255 177.149 176.870 0.040 0.000 0.971 222 L CA 0.395 55.260 54.840 0.042 0.000 1.411 222 L CB -1.508 40.604 42.059 0.089 0.000 1.884 222 L HN 0.409 nan 8.230 nan 0.000 0.631 223 D N 0.301 120.707 120.400 0.011 0.000 2.368 223 D HA 0.459 5.099 4.640 -0.000 0.000 0.240 223 D C 0.264 176.566 176.300 0.004 0.000 1.169 223 D CA 0.131 54.133 54.000 0.003 0.000 0.906 223 D CB 1.414 42.200 40.800 -0.023 0.000 1.187 223 D HN -0.129 nan 8.370 nan 0.000 0.435 224 V N 1.429 121.347 119.914 0.007 0.000 2.628 224 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 224 V C -0.049 176.042 176.094 -0.006 0.000 1.045 224 V CA -0.736 61.570 62.300 0.011 0.000 0.905 224 V CB 2.121 33.963 31.823 0.031 0.000 0.997 224 V HN 0.224 nan 8.190 nan 0.000 0.436 225 V N 5.451 125.365 119.914 -0.000 0.000 2.577 225 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 225 V C -0.350 175.757 176.094 0.022 0.000 1.042 225 V CA -0.519 61.776 62.300 -0.007 0.000 0.872 225 V CB 1.844 33.663 31.823 -0.006 0.000 0.998 225 V HN 0.622 nan 8.190 nan 0.000 0.423 226 L N 4.000 125.223 121.223 0.001 0.000 2.312 226 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 226 L C 1.308 178.222 176.870 0.074 0.000 1.070 226 L CA -0.243 54.623 54.840 0.042 0.000 0.805 226 L CB 1.726 43.796 42.059 0.019 0.000 1.174 226 L HN 0.848 nan 8.230 nan 0.000 0.434 227 T N -1.547 113.086 114.554 0.132 0.000 3.206 227 T HA 0.422 4.772 4.350 -0.000 0.000 0.253 227 T C 0.700 175.545 174.700 0.242 0.000 1.042 227 T CA 0.082 62.281 62.100 0.166 0.000 0.931 227 T CB -0.012 68.958 68.868 0.170 0.000 1.029 227 T HN 0.996 nan 8.240 nan 0.000 0.564 228 G N 0.088 109.037 108.800 0.247 0.000 2.707 228 G HA2 0.110 4.070 3.960 -0.000 0.000 0.686 228 G HA3 0.110 4.070 3.960 -0.000 0.000 0.686 228 G C -0.587 174.485 174.900 0.286 0.000 1.315 228 G CA -0.468 44.820 45.100 0.314 0.000 0.832 228 G HN 0.680 nan 8.290 nan 0.000 0.573 229 T N 2.215 116.864 114.554 0.159 0.000 2.876 229 T HA 0.787 5.137 4.350 -0.000 0.000 0.289 229 T C -2.192 172.264 174.700 -0.406 0.000 1.014 229 T CA -0.694 61.332 62.100 -0.123 0.000 0.986 229 T CB 2.020 70.872 68.868 -0.028 0.000 1.021 229 T HN 0.646 nan 8.240 nan 0.000 0.458 230 P HA 0.228 nan 4.420 nan 0.000 0.275 230 P C -0.525 176.641 177.300 -0.224 0.000 1.266 230 P CA -0.374 62.312 63.100 -0.690 0.000 0.793 230 P CB 0.455 31.742 31.700 -0.687 0.000 1.074 231 E N -0.771 119.369 120.200 -0.101 0.000 2.418 231 E HA 0.327 4.677 4.350 -0.000 0.000 0.261 231 E C 0.759 177.337 176.600 -0.037 0.000 1.070 231 E CA 0.241 56.616 56.400 -0.041 0.000 0.931 231 E CB -0.487 29.212 29.700 -0.002 0.000 0.954 231 E HN 0.793 nan 8.360 nan 0.000 0.439 232 G N 1.360 110.142 108.800 -0.029 0.000 2.273 232 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.162 232 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.162 232 G C -0.082 174.797 174.900 -0.035 0.000 1.006 232 G CA -0.252 44.846 45.100 -0.003 0.000 0.704 232 G HN 0.575 nan 8.290 nan 0.000 0.487 233 V N 1.069 120.904 119.914 -0.133 0.000 2.694 233 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 233 V C 1.192 177.028 176.094 -0.430 0.000 1.054 233 V CA 1.286 63.373 62.300 -0.355 0.000 1.161 233 V CB 0.994 32.693 31.823 -0.207 0.000 0.916 233 V HN 1.044 nan 8.190 nan 0.000 0.490 234 G N 2.388 110.619 108.800 -0.947 0.000 2.708 234 G HA2 0.722 4.682 3.960 -0.000 0.000 0.289 234 G HA3 0.722 4.682 3.960 -0.000 0.000 0.289 234 G C -0.724 173.690 174.900 -0.810 0.000 1.416 234 G CA -0.323 44.416 45.100 -0.602 0.000 0.829 234 G HN 1.026 nan 8.290 nan 0.000 0.480 235 A N -0.816 121.647 122.820 -0.594 0.000 2.332 235 A HA 0.776 5.095 4.320 -0.000 0.000 0.258 235 A C -0.211 177.321 177.584 -0.087 0.000 1.087 235 A CA -0.092 51.628 52.037 -0.529 0.000 0.802 235 A CB 0.354 19.162 19.000 -0.319 0.000 1.042 235 A HN 0.659 nan 8.150 nan 0.000 0.489 236 L N 0.807 122.019 121.223 -0.017 0.000 2.323 236 L HA 0.660 5.000 4.340 -0.000 0.000 0.265 236 L C 0.113 177.085 176.870 0.170 0.000 1.012 236 L CA -0.760 54.133 54.840 0.088 0.000 0.820 236 L CB 1.874 43.971 42.059 0.062 0.000 1.334 236 L HN 0.764 nan 8.230 nan 0.000 0.427 237 R N 1.074 121.661 120.500 0.147 0.000 2.771 237 R HA 0.450 4.790 4.340 -0.000 0.000 0.274 237 R C -2.748 173.629 176.300 0.128 0.000 0.987 237 R CA -2.132 54.056 56.100 0.147 0.000 0.908 237 R CB 1.736 32.054 30.300 0.030 0.000 1.213 237 R HN 0.228 nan 8.270 nan 0.000 0.468 238 P HA -0.075 nan 4.420 nan 0.000 0.261 238 P C 0.748 178.057 177.300 0.015 0.000 1.173 238 P CA 1.493 64.637 63.100 0.073 0.000 0.760 238 P CB 0.374 32.062 31.700 -0.019 0.000 0.783 239 G N 2.075 110.881 108.800 0.009 0.000 2.258 239 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.233 239 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.233 239 G C 0.061 174.913 174.900 -0.080 0.000 1.006 239 G CA -0.277 44.800 45.100 -0.040 0.000 0.620 239 G HN 0.508 nan 8.290 nan 0.000 0.511 240 D N 1.202 121.569 120.400 -0.055 0.000 2.472 240 D HA 0.365 5.005 4.640 -0.000 0.000 0.237 240 D C 0.978 177.199 176.300 -0.132 0.000 1.141 240 D CA 0.493 54.438 54.000 -0.092 0.000 0.875 240 D CB 0.388 41.157 40.800 -0.053 0.000 1.192 240 D HN 0.446 nan 8.370 nan 0.000 0.450 241 R N 1.745 122.114 120.500 -0.218 0.000 2.387 241 R HA 0.525 4.865 4.340 -0.000 0.000 0.314 241 R C -0.457 175.805 176.300 -0.063 0.000 0.958 241 R CA -0.712 55.213 56.100 -0.293 0.000 0.846 241 R CB 1.324 31.091 30.300 -0.888 0.000 1.147 241 R HN 0.270 nan 8.270 nan 0.000 0.447 242 L N 1.776 123.078 121.223 0.132 0.000 2.334 242 L HA 0.499 4.839 4.340 -0.000 0.000 0.276 242 L C -0.143 176.890 176.870 0.271 0.000 1.014 242 L CA -0.585 54.322 54.840 0.112 0.000 0.815 242 L CB 1.933 44.001 42.059 0.014 0.000 1.268 242 L HN 0.603 nan 8.230 nan 0.000 0.428 243 E N 2.342 122.640 120.200 0.164 0.000 2.265 243 E HA 0.436 4.786 4.350 -0.000 0.000 0.262 243 E C -1.884 174.727 176.600 0.020 0.000 0.889 243 E CA -0.503 55.924 56.400 0.045 0.000 0.789 243 E CB 2.292 32.051 29.700 0.098 0.000 1.221 243 E HN 0.325 nan 8.360 nan 0.000 0.414 244 V N 3.221 123.068 119.914 -0.112 0.000 2.326 244 V HA 0.584 4.704 4.120 -0.000 0.000 0.281 244 V C -0.071 175.966 176.094 -0.094 0.000 1.015 244 V CA -0.652 61.629 62.300 -0.032 0.000 0.823 244 V CB 1.060 32.870 31.823 -0.023 0.000 1.009 244 V HN 0.718 nan 8.190 nan 0.000 0.436 245 A N 4.975 127.799 122.820 0.007 0.000 2.276 245 A HA 0.827 5.147 4.320 -0.000 0.000 0.316 245 A C -0.587 177.038 177.584 0.069 0.000 1.229 245 A CA -0.480 51.552 52.037 -0.008 0.000 0.851 245 A CB 1.224 20.237 19.000 0.022 0.000 1.165 245 A HN 0.660 nan 8.150 nan 0.000 0.513 246 V N 3.574 123.522 119.914 0.057 0.000 2.376 246 V HA 0.192 4.312 4.120 -0.000 0.000 0.287 246 V C 0.157 176.321 176.094 0.116 0.000 1.015 246 V CA -0.623 61.740 62.300 0.105 0.000 0.834 246 V CB 1.243 33.123 31.823 0.095 0.000 1.001 246 V HN 1.021 nan 8.190 nan 0.000 0.428 247 E N 3.200 123.490 120.200 0.149 0.000 2.558 247 E HA 0.229 4.579 4.350 -0.000 0.000 0.255 247 E C 1.328 177.999 176.600 0.119 0.000 0.968 247 E CA 1.118 57.600 56.400 0.138 0.000 0.939 247 E CB 0.419 30.227 29.700 0.180 0.000 0.921 247 E HN 1.102 nan 8.360 nan 0.000 0.477 248 G N 1.865 110.731 108.800 0.110 0.000 2.179 248 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 248 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 248 G C 0.685 175.666 174.900 0.135 0.000 0.977 248 G CA 0.384 45.546 45.100 0.105 0.000 0.641 248 G HN 0.430 nan 8.290 nan 0.000 0.533 249 V N -0.675 119.336 119.914 0.161 0.000 2.939 249 V HA 0.785 4.905 4.120 -0.000 0.000 0.228 249 V C 1.510 177.792 176.094 0.313 0.000 1.162 249 V CA 1.797 64.229 62.300 0.221 0.000 1.222 249 V CB 0.424 32.355 31.823 0.179 0.000 1.053 249 V HN 1.773 nan 8.190 nan 0.000 0.504 250 G N -0.700 108.210 108.800 0.183 0.000 2.327 250 G HA2 0.404 4.364 3.960 -0.000 0.000 0.291 250 G HA3 0.404 4.364 3.960 -0.000 0.000 0.291 250 G C -1.348 173.493 174.900 -0.098 0.000 1.290 250 G CA -0.057 45.115 45.100 0.120 0.000 0.857 250 G HN 0.047 nan 8.290 nan 0.000 0.520 251 T N 0.783 115.172 114.554 -0.275 0.000 2.809 251 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 251 T C -0.692 173.597 174.700 -0.686 0.000 0.992 251 T CA -0.305 61.514 62.100 -0.470 0.000 0.957 251 T CB 1.479 69.997 68.868 -0.583 0.000 0.942 251 T HN 0.720 nan 8.240 nan 0.000 0.439 252 L N 4.704 125.600 121.223 -0.544 0.000 2.265 252 L HA 0.621 4.961 4.340 -0.000 0.000 0.288 252 L C -1.504 175.071 176.870 -0.491 0.000 1.058 252 L CA -0.345 54.243 54.840 -0.419 0.000 0.809 252 L CB -0.321 41.617 42.059 -0.202 0.000 1.179 252 L HN 0.468 nan 8.230 nan 0.000 0.429 253 F N 3.886 123.731 119.950 -0.176 0.000 2.444 253 F HA 0.703 5.230 4.527 -0.000 0.000 0.342 253 F C 0.595 176.367 175.800 -0.046 0.000 1.121 253 F CA -0.320 57.569 58.000 -0.186 0.000 0.997 253 F CB 1.972 40.667 39.000 -0.508 0.000 1.130 253 F HN 0.537 nan 8.300 nan 0.000 0.454 254 T N 4.745 119.489 114.554 0.315 0.000 2.821 254 T HA 0.826 5.176 4.350 -0.000 0.000 0.306 254 T C -1.676 173.225 174.700 0.336 0.000 1.313 254 T CA -0.655 61.602 62.100 0.262 0.000 1.012 254 T CB 1.211 70.159 68.868 0.133 0.000 1.298 254 T HN 0.688 nan 8.240 nan 0.000 0.502 255 L N 0.444 121.800 121.223 0.221 0.000 2.469 255 L HA 0.782 5.122 4.340 -0.000 0.000 0.256 255 L C -1.566 175.351 176.870 0.079 0.000 1.006 255 L CA -1.374 53.547 54.840 0.135 0.000 0.832 255 L CB 1.692 43.826 42.059 0.126 0.000 1.421 255 L HN 0.417 nan 8.230 nan 0.000 0.410 256 I N 1.969 122.565 120.570 0.044 0.000 2.342 256 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 256 I C 1.085 177.242 176.117 0.067 0.000 1.010 256 I CA 0.101 61.434 61.300 0.054 0.000 1.308 256 I CB 0.709 38.747 38.000 0.063 0.000 1.400 256 I HN 0.880 nan 8.210 nan 0.000 0.488 257 G N 7.432 116.282 108.800 0.083 0.000 2.563 257 G HA2 0.495 4.455 3.960 -0.000 0.000 0.283 257 G HA3 0.495 4.455 3.960 -0.000 0.000 0.283 257 G C -2.669 172.285 174.900 0.090 0.000 1.309 257 G CA -1.000 44.147 45.100 0.077 0.000 1.022 257 G HN 0.353 nan 8.290 nan 0.000 0.501 258 P HA 0.159 nan 4.420 nan 0.000 0.270 258 P C -0.314 177.027 177.300 0.069 0.000 1.223 258 P CA -0.309 62.816 63.100 0.043 0.000 0.785 258 P CB 0.490 32.204 31.700 0.022 0.000 0.923 259 K N 2.550 122.961 120.400 0.019 0.000 2.412 259 K HA 0.028 4.348 4.320 -0.000 0.000 0.281 259 K C 0.184 176.819 176.600 0.058 0.000 1.027 259 K CA 0.462 56.762 56.287 0.022 0.000 0.989 259 K CB 0.013 32.451 32.500 -0.103 0.000 0.935 259 K HN 0.302 nan 8.250 nan 0.000 0.475 260 E N 3.229 123.496 120.200 0.111 0.000 2.373 260 E HA 0.073 4.423 4.350 -0.000 0.000 0.263 260 E C -0.260 176.342 176.600 0.002 0.000 1.073 260 E CA -0.103 56.334 56.400 0.061 0.000 0.894 260 E CB 0.905 30.659 29.700 0.090 0.000 1.008 260 E HN 0.649 nan 8.360 nan 0.000 0.420 261 E N 0.913 121.009 120.200 -0.175 0.000 2.330 261 E HA 0.199 4.549 4.350 -0.000 0.000 0.256 261 E C 0.055 176.073 176.600 -0.970 0.000 1.146 261 E CA -0.780 55.357 56.400 -0.437 0.000 0.945 261 E CB 0.779 30.315 29.700 -0.272 0.000 1.182 261 E HN 0.345 nan 8.360 nan 0.000 0.480 262 R N 1.221 120.897 120.500 -1.373 0.000 2.640 262 R HA 0.025 4.365 4.340 -0.000 0.000 0.270 262 R C -1.709 174.203 176.300 -0.647 0.000 1.024 262 R CA -0.829 54.471 56.100 -1.334 0.000 1.085 262 R CB -0.154 29.721 30.300 -0.708 0.000 0.963 262 R HN 0.269 nan 8.270 nan 0.000 0.426 263 P HA -0.141 nan 4.420 nan 0.000 0.218 263 P C -0.639 176.423 177.300 -0.397 0.000 1.146 263 P CA 1.428 64.151 63.100 -0.628 0.000 0.813 263 P CB -0.127 30.902 31.700 -1.119 0.000 0.778 264 W N 0.000 121.264 121.300 -0.060 0.000 2.388 264 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 264 W CA 0.000 57.321 57.345 -0.041 0.000 1.226 264 W CB 0.000 29.452 29.460 -0.014 0.000 1.126 264 W HN 0.000 nan 8.180 nan 0.000 0.535