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 2d3a_1_B DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.991 174.990 0.001 0.000 1.270 3 C CA 0.000 59.019 59.018 0.001 0.000 1.963 3 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 4 L N 1.999 123.222 121.223 0.000 0.000 2.131 4 L HA 0.055 4.396 4.340 0.002 0.000 0.206 4 L C 2.807 179.679 176.870 0.003 0.000 1.087 4 L CA 2.863 57.704 54.840 0.001 0.000 0.767 4 L CB -0.468 41.590 42.059 -0.002 0.000 0.917 4 L HN 0.935 nan 8.230 nan 0.000 0.441 5 T N -5.072 109.483 114.554 0.002 0.000 3.035 5 T HA -0.116 4.235 4.350 0.002 0.000 0.268 5 T C 1.564 176.267 174.700 0.005 0.000 1.109 5 T CA 0.906 63.008 62.100 0.004 0.000 1.119 5 T CB -0.395 68.473 68.868 0.001 0.000 0.900 5 T HN 0.197 nan 8.240 nan 0.000 0.503 6 D N 1.438 121.840 120.400 0.004 0.000 2.144 6 D HA 0.023 4.664 4.640 0.002 0.000 0.199 6 D C 1.992 178.297 176.300 0.008 0.000 0.984 6 D CA 0.869 54.872 54.000 0.005 0.000 0.834 6 D CB -0.130 40.673 40.800 0.004 0.000 0.955 6 D HN 0.416 nan 8.370 nan 0.000 0.465 7 L N -0.079 121.150 121.223 0.009 0.000 2.127 7 L HA -0.047 4.294 4.340 0.002 0.000 0.203 7 L C 2.501 179.381 176.870 0.017 0.000 1.080 7 L CA 0.273 55.120 54.840 0.012 0.000 0.768 7 L CB -0.190 41.875 42.059 0.011 0.000 0.924 7 L HN -0.123 nan 8.230 nan 0.000 0.444 8 V N 0.275 120.199 119.914 0.017 0.000 2.490 8 V HA -0.222 3.899 4.120 0.002 0.000 0.250 8 V C 1.545 177.657 176.094 0.029 0.000 1.061 8 V CA 1.550 63.865 62.300 0.025 0.000 1.064 8 V CB -0.535 31.301 31.823 0.022 0.000 0.670 8 V HN 0.502 nan 8.190 nan 0.000 0.461 9 N N -0.212 118.500 118.700 0.019 0.000 2.270 9 N HA 0.199 4.940 4.740 0.002 0.000 0.198 9 N C 0.334 175.853 175.510 0.014 0.000 1.117 9 N CA 0.003 53.062 53.050 0.015 0.000 0.845 9 N CB 0.056 38.546 38.487 0.005 0.000 0.980 9 N HN 0.381 nan 8.380 nan 0.000 0.486 10 L N 1.524 122.758 121.223 0.017 0.000 2.578 10 L HA -0.073 4.269 4.340 0.002 0.000 0.279 10 L C 0.769 177.651 176.870 0.020 0.000 1.227 10 L CA 0.144 54.995 54.840 0.017 0.000 0.900 10 L CB 0.137 42.207 42.059 0.018 0.000 1.144 10 L HN 0.021 nan 8.230 nan 0.000 0.496 11 N N 3.660 122.370 118.700 0.017 0.000 2.415 11 N HA 0.153 4.894 4.740 0.002 0.000 0.246 11 N C 0.645 176.167 175.510 0.020 0.000 1.078 11 N CA -0.044 53.018 53.050 0.020 0.000 0.942 11 N CB 0.874 39.370 38.487 0.016 0.000 1.140 11 N HN 0.523 nan 8.380 nan 0.000 0.501 12 L N 1.722 122.960 121.223 0.024 0.000 2.240 12 L HA -0.059 4.282 4.340 0.002 0.000 0.211 12 L C 1.839 178.720 176.870 0.018 0.000 1.106 12 L CA 0.421 55.274 54.840 0.022 0.000 0.793 12 L CB -0.222 41.853 42.059 0.027 0.000 0.927 12 L HN 0.487 nan 8.230 nan 0.000 0.446 13 S N 0.142 115.854 115.700 0.019 0.000 2.423 13 S HA -0.209 4.262 4.470 0.002 0.000 0.238 13 S C 1.240 175.847 174.600 0.011 0.000 1.028 13 S CA 1.527 59.736 58.200 0.015 0.000 1.000 13 S CB -0.360 62.850 63.200 0.017 0.000 0.797 13 S HN 0.494 nan 8.310 nan 0.000 0.487 14 D N 0.514 120.921 120.400 0.011 0.000 2.371 14 D HA 0.028 4.669 4.640 0.002 0.000 0.221 14 D C 1.327 177.632 176.300 0.007 0.000 0.986 14 D CA 0.925 54.931 54.000 0.008 0.000 0.899 14 D CB -0.111 40.693 40.800 0.008 0.000 0.902 14 D HN 0.453 nan 8.370 nan 0.000 0.530 15 T N -1.665 112.894 114.554 0.009 0.000 3.105 15 T HA 0.092 4.443 4.350 0.002 0.000 0.257 15 T C 0.859 175.563 174.700 0.007 0.000 0.949 15 T CA 0.206 62.310 62.100 0.008 0.000 0.959 15 T CB 1.091 69.965 68.868 0.009 0.000 1.205 15 T HN 0.224 nan 8.240 nan 0.000 0.496 16 T N -0.479 114.080 114.554 0.008 0.000 2.787 16 T HA 0.511 4.862 4.350 0.002 0.000 0.297 16 T C -0.112 174.592 174.700 0.007 0.000 1.221 16 T CA -0.752 61.352 62.100 0.006 0.000 1.006 16 T CB 2.375 71.246 68.868 0.006 0.000 1.328 16 T HN -0.093 nan 8.240 nan 0.000 0.509 17 E N -0.105 120.097 120.200 0.004 0.000 2.442 17 E HA 0.094 4.445 4.350 0.002 0.000 0.195 17 E C 0.245 176.847 176.600 0.004 0.000 1.030 17 E CA 0.061 56.463 56.400 0.003 0.000 0.869 17 E CB 0.234 29.933 29.700 -0.001 0.000 0.857 17 E HN 0.432 nan 8.360 nan 0.000 0.505 18 K N 0.893 121.295 120.400 0.004 0.000 2.440 18 K HA 0.096 4.417 4.320 0.002 0.000 0.270 18 K C -0.410 176.198 176.600 0.013 0.000 0.980 18 K CA 0.317 56.607 56.287 0.005 0.000 0.953 18 K CB 0.526 33.029 32.500 0.005 0.000 0.925 18 K HN -0.130 nan 8.250 nan 0.000 0.497 19 I N 2.231 122.809 120.570 0.014 0.000 2.730 19 I HA 0.327 4.498 4.170 0.002 0.000 0.298 19 I C -0.750 175.390 176.117 0.038 0.000 1.089 19 I CA -0.549 60.768 61.300 0.027 0.000 1.041 19 I CB 1.910 39.923 38.000 0.022 0.000 1.235 19 I HN 0.418 nan 8.210 nan 0.000 0.423 20 I N 4.877 125.484 120.570 0.061 0.000 2.359 20 I HA 0.677 4.848 4.170 0.002 0.000 0.294 20 I C -0.109 176.079 176.117 0.117 0.000 0.987 20 I CA -0.522 60.830 61.300 0.087 0.000 1.225 20 I CB 1.508 39.568 38.000 0.100 0.000 1.366 20 I HN 0.609 nan 8.210 nan 0.000 0.466 21 A N 4.904 127.815 122.820 0.153 0.000 2.319 21 A HA 0.577 4.899 4.320 0.002 0.000 0.310 21 A C -0.609 177.183 177.584 0.346 0.000 1.152 21 A CA -0.513 51.653 52.037 0.214 0.000 0.783 21 A CB 1.036 20.178 19.000 0.237 0.000 1.184 21 A HN 0.689 nan 8.150 nan 0.000 0.474 22 E N 1.873 122.246 120.200 0.289 0.000 2.081 22 E HA 0.447 4.798 4.350 0.002 0.000 0.281 22 E C -1.676 175.129 176.600 0.340 0.000 0.986 22 E CA -0.070 56.523 56.400 0.321 0.000 0.796 22 E CB 0.207 30.040 29.700 0.223 0.000 1.085 22 E HN 0.483 nan 8.360 nan 0.000 0.398 23 Y N 4.406 124.882 120.300 0.293 0.000 2.350 23 Y HA 0.336 4.887 4.550 0.002 0.000 0.340 23 Y C 0.036 176.108 175.900 0.288 0.000 1.006 23 Y CA -0.563 57.733 58.100 0.327 0.000 1.166 23 Y CB 0.620 39.385 38.460 0.507 0.000 1.168 23 Y HN 0.453 nan 8.280 nan 0.000 0.502 24 I N 4.624 125.334 120.570 0.233 0.000 2.377 24 I HA 0.379 4.550 4.170 0.002 0.000 0.293 24 I C -0.726 175.524 176.117 0.222 0.000 0.987 24 I CA -0.667 60.645 61.300 0.021 0.000 1.185 24 I CB 0.952 38.763 38.000 -0.315 0.000 1.341 24 I HN 0.713 nan 8.210 nan 0.000 0.455 25 W N 5.876 127.096 121.300 -0.133 0.000 3.038 25 W HA 0.797 5.458 4.660 0.002 0.000 0.347 25 W C -2.033 174.340 176.519 -0.243 0.000 1.219 25 W CA -1.078 56.163 57.345 -0.174 0.000 1.142 25 W CB 0.465 29.825 29.460 -0.167 0.000 1.484 25 W HN 0.086 nan 8.180 nan 0.000 0.586 26 I N 2.847 123.341 120.570 -0.127 0.000 2.353 26 I HA 0.534 4.705 4.170 0.002 0.000 0.293 26 I C 1.009 177.075 176.117 -0.084 0.000 0.992 26 I CA -0.477 60.646 61.300 -0.296 0.000 1.268 26 I CB 0.988 38.697 38.000 -0.485 0.000 1.387 26 I HN 0.734 nan 8.210 nan 0.000 0.478 27 G N 3.132 111.841 108.800 -0.152 0.000 2.535 27 G HA2 0.318 4.279 3.960 0.002 0.000 0.282 27 G HA3 0.318 4.279 3.960 0.002 0.000 0.282 27 G C 1.064 175.978 174.900 0.024 0.000 1.350 27 G CA -0.058 45.026 45.100 -0.027 0.000 1.039 27 G HN 0.796 nan 8.290 nan 0.000 0.509 28 G N -0.682 108.150 108.800 0.053 0.000 2.462 28 G HA2 -0.176 3.785 3.960 0.002 0.000 0.220 28 G HA3 -0.176 3.785 3.960 0.002 0.000 0.220 28 G C 1.967 176.885 174.900 0.030 0.000 1.121 28 G CA 1.844 46.973 45.100 0.049 0.000 0.758 28 G HN 1.019 nan 8.290 nan 0.000 0.559 29 S N -0.592 115.121 115.700 0.022 0.000 2.562 29 S HA 0.334 4.805 4.470 0.002 0.000 0.221 29 S C 2.049 176.673 174.600 0.040 0.000 0.975 29 S CA 0.960 59.177 58.200 0.029 0.000 0.918 29 S CB -0.151 63.067 63.200 0.030 0.000 0.772 29 S HN 1.531 nan 8.310 nan 0.000 0.531 30 G N 0.851 109.668 108.800 0.027 0.000 2.245 30 G HA2 -0.253 3.708 3.960 0.002 0.000 0.264 30 G HA3 -0.253 3.708 3.960 0.002 0.000 0.264 30 G C 0.694 175.656 174.900 0.103 0.000 0.985 30 G CA 0.690 45.818 45.100 0.047 0.000 0.625 30 G HN 0.487 nan 8.290 nan 0.000 0.536 31 M N 1.409 121.067 119.600 0.097 0.000 2.306 31 M HA 0.210 4.691 4.480 0.002 0.000 0.292 31 M C -0.099 176.276 176.300 0.123 0.000 1.018 31 M CA 0.401 55.806 55.300 0.174 0.000 1.007 31 M CB 0.384 33.067 32.600 0.138 0.000 1.510 31 M HN 0.459 nan 8.290 nan 0.000 0.537 32 D N 1.630 122.041 120.400 0.017 0.000 2.329 32 D HA 0.308 4.949 4.640 0.002 0.000 0.232 32 D C -0.431 175.789 176.300 -0.133 0.000 1.088 32 D CA -0.233 53.749 54.000 -0.030 0.000 0.835 32 D CB 1.528 42.298 40.800 -0.049 0.000 1.078 32 D HN 0.146 nan 8.370 nan 0.000 0.495 33 L N 2.290 123.459 121.223 -0.090 0.000 2.349 33 L HA 0.322 4.663 4.340 0.002 0.000 0.275 33 L C 0.866 177.551 176.870 -0.307 0.000 1.115 33 L CA -0.401 54.339 54.840 -0.167 0.000 0.820 33 L CB 0.620 42.717 42.059 0.065 0.000 1.135 33 L HN 0.164 nan 8.230 nan 0.000 0.445 34 R N 2.065 122.161 120.500 -0.673 0.000 2.803 34 R HA 0.739 5.080 4.340 0.002 0.000 0.276 34 R C -0.837 174.823 176.300 -1.067 0.000 0.978 34 R CA -0.688 54.804 56.100 -1.014 0.000 0.939 34 R CB 2.129 31.398 30.300 -1.718 0.000 1.179 34 R HN 0.743 nan 8.270 nan 0.000 0.472 35 S N 0.149 115.446 115.700 -0.672 0.000 2.588 35 S HA 0.707 5.178 4.470 0.002 0.000 0.269 35 S C -1.319 173.303 174.600 0.036 0.000 1.157 35 S CA -0.979 57.082 58.200 -0.231 0.000 0.824 35 S CB 2.596 65.797 63.200 0.002 0.000 1.126 35 S HN 0.664 nan 8.310 nan 0.000 0.464 36 K N 0.038 120.602 120.400 0.273 0.000 2.555 36 K HA 0.852 5.173 4.320 0.002 0.000 0.279 36 K C -1.305 175.544 176.600 0.414 0.000 0.986 36 K CA -1.163 55.285 56.287 0.267 0.000 0.880 36 K CB 1.601 34.206 32.500 0.176 0.000 1.474 36 K HN 1.045 nan 8.250 nan 0.000 0.433 37 A N 1.410 124.462 122.820 0.386 0.000 2.355 37 A HA 0.777 5.098 4.320 0.002 0.000 0.324 37 A C -1.003 176.795 177.584 0.357 0.000 1.117 37 A CA -0.987 51.276 52.037 0.377 0.000 0.785 37 A CB 1.162 20.310 19.000 0.246 0.000 1.254 37 A HN 0.863 nan 8.150 nan 0.000 0.453 38 R N 0.447 121.044 120.500 0.163 0.000 2.744 38 R HA 0.699 5.040 4.340 0.002 0.000 0.279 38 R C -1.282 174.985 176.300 -0.054 0.000 0.977 38 R CA -0.463 55.578 56.100 -0.098 0.000 0.906 38 R CB 1.251 31.110 30.300 -0.734 0.000 1.197 38 R HN 0.458 nan 8.270 nan 0.000 0.463 39 T N 3.479 117.995 114.554 -0.062 0.000 2.869 39 T HA 0.346 4.697 4.350 0.002 0.000 0.295 39 T C 0.143 174.799 174.700 -0.074 0.000 0.987 39 T CA -0.399 61.679 62.100 -0.037 0.000 1.109 39 T CB 0.536 69.392 68.868 -0.020 0.000 0.932 39 T HN 0.289 nan 8.240 nan 0.000 0.518 40 L N 4.187 125.386 121.223 -0.040 0.000 2.354 40 L HA 0.357 4.698 4.340 0.002 0.000 0.269 40 L C -1.675 175.179 176.870 -0.027 0.000 1.005 40 L CA -2.687 52.127 54.840 -0.044 0.000 0.819 40 L CB 2.289 44.334 42.059 -0.023 0.000 1.311 40 L HN 0.350 nan 8.230 nan 0.000 0.423 41 P HA -0.038 nan 4.420 nan 0.000 0.218 41 P C 0.296 177.587 177.300 -0.014 0.000 1.149 41 P CA 0.580 63.666 63.100 -0.023 0.000 0.817 41 P CB 0.348 32.032 31.700 -0.026 0.000 0.785 42 G N -2.492 106.300 108.800 -0.013 0.000 2.550 42 G HA2 0.446 4.407 3.960 0.002 0.000 0.293 42 G HA3 0.446 4.407 3.960 0.002 0.000 0.293 42 G C -3.272 171.623 174.900 -0.008 0.000 1.402 42 G CA -1.070 44.025 45.100 -0.009 0.000 0.784 42 G HN -0.342 nan 8.290 nan 0.000 0.482 43 P HA 0.346 nan 4.420 nan 0.000 0.266 43 P C -0.589 176.701 177.300 -0.017 0.000 1.186 43 P CA -0.069 63.025 63.100 -0.010 0.000 0.767 43 P CB 0.973 32.666 31.700 -0.011 0.000 0.820 44 V N 2.005 121.906 119.914 -0.022 0.000 2.733 44 V HA 0.274 4.395 4.120 0.002 0.000 0.306 44 V C 0.583 176.651 176.094 -0.044 0.000 1.084 44 V CA -0.342 61.939 62.300 -0.031 0.000 0.905 44 V CB 2.094 33.900 31.823 -0.028 0.000 1.010 44 V HN 0.629 nan 8.190 nan 0.000 0.424 45 T N -0.563 113.961 114.554 -0.051 0.000 2.975 45 T HA 0.170 4.521 4.350 0.002 0.000 0.257 45 T C 0.056 174.710 174.700 -0.077 0.000 1.003 45 T CA 0.035 62.095 62.100 -0.067 0.000 0.932 45 T CB 0.264 69.095 68.868 -0.061 0.000 1.087 45 T HN 0.647 nan 8.240 nan 0.000 0.512 46 D N 1.718 122.080 120.400 -0.064 0.000 2.408 46 D HA 0.391 5.032 4.640 0.002 0.000 0.243 46 D C -1.897 174.366 176.300 -0.063 0.000 1.075 46 D CA -2.514 51.448 54.000 -0.063 0.000 0.832 46 D CB 2.091 42.862 40.800 -0.048 0.000 1.162 46 D HN -0.249 nan 8.370 nan 0.000 0.515 47 P HA -0.219 nan 4.420 nan 0.000 0.218 47 P C 1.042 178.317 177.300 -0.042 0.000 1.154 47 P CA 1.408 64.471 63.100 -0.062 0.000 0.872 47 P CB 0.007 31.675 31.700 -0.054 0.000 0.790 48 S N -1.413 114.264 115.700 -0.038 0.000 2.555 48 S HA -0.004 4.467 4.470 0.002 0.000 0.230 48 S C 1.431 176.008 174.600 -0.040 0.000 0.978 48 S CA 0.610 58.787 58.200 -0.039 0.000 0.934 48 S CB -0.698 62.480 63.200 -0.036 0.000 0.766 48 S HN 0.245 nan 8.310 nan 0.000 0.533 49 K N 0.535 120.913 120.400 -0.037 0.000 2.404 49 K HA 0.324 4.645 4.320 0.002 0.000 0.194 49 K C -0.145 176.440 176.600 -0.026 0.000 1.023 49 K CA -0.037 56.230 56.287 -0.033 0.000 1.094 49 K CB -0.001 32.480 32.500 -0.033 0.000 0.841 49 K HN 0.375 nan 8.250 nan 0.000 0.523 50 L N 3.051 124.263 121.223 -0.019 0.000 2.350 50 L HA 0.251 4.592 4.340 0.002 0.000 0.275 50 L C -1.991 174.899 176.870 0.033 0.000 1.099 50 L CA -2.274 52.573 54.840 0.011 0.000 0.808 50 L CB 0.445 42.508 42.059 0.006 0.000 1.149 50 L HN -0.061 nan 8.230 nan 0.000 0.442 51 P HA 0.113 nan 4.420 nan 0.000 0.271 51 P C -0.820 176.563 177.300 0.140 0.000 1.216 51 P CA -0.315 62.805 63.100 0.034 0.000 0.776 51 P CB 0.674 32.349 31.700 -0.042 0.000 0.881 52 K N 0.953 121.411 120.400 0.096 0.000 2.156 52 K HA 0.279 4.600 4.320 0.002 0.000 0.242 52 K C -0.228 176.534 176.600 0.270 0.000 1.033 52 K CA 0.289 56.691 56.287 0.191 0.000 0.878 52 K CB 0.277 32.811 32.500 0.057 0.000 1.057 52 K HN 0.485 nan 8.250 nan 0.000 0.505 53 W N 0.093 121.427 121.300 0.057 0.000 2.923 53 W HA 0.263 4.924 4.660 0.002 0.000 0.373 53 W C -1.550 174.930 176.519 -0.065 0.000 1.205 53 W CA -0.621 56.678 57.345 -0.077 0.000 1.180 53 W CB 0.681 29.957 29.460 -0.307 0.000 1.477 53 W HN 0.804 nan 8.180 nan 0.000 0.581 54 N N 0.537 119.115 118.700 -0.203 0.000 3.157 54 N HA 0.627 5.368 4.740 0.002 0.000 0.291 54 N C -1.548 173.597 175.510 -0.607 0.000 1.515 54 N CA -0.370 52.463 53.050 -0.363 0.000 0.807 54 N CB 2.923 41.264 38.487 -0.243 0.000 1.672 54 N HN 0.493 nan 8.380 nan 0.000 0.592 55 Y N -2.918 117.048 120.300 -0.557 0.000 2.750 55 Y HA 0.425 4.977 4.550 0.002 0.000 0.335 55 Y C -1.641 174.088 175.900 -0.284 0.000 1.252 55 Y CA -1.179 56.611 58.100 -0.517 0.000 1.064 55 Y CB 0.433 38.459 38.460 -0.723 0.000 1.321 55 Y HN 0.404 nan 8.280 nan 0.000 0.451 56 D N 0.860 121.297 120.400 0.063 0.000 2.435 56 D HA 0.239 4.880 4.640 0.002 0.000 0.230 56 D C 1.133 177.529 176.300 0.159 0.000 1.215 56 D CA 0.664 54.683 54.000 0.032 0.000 0.947 56 D CB 0.910 41.743 40.800 0.055 0.000 1.048 56 D HN 0.927 nan 8.370 nan 0.000 0.512 57 G N 2.070 110.827 108.800 -0.072 0.000 2.509 57 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 57 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 57 G C 1.408 176.359 174.900 0.085 0.000 1.124 57 G CA 0.843 45.970 45.100 0.044 0.000 0.776 57 G HN 0.527 nan 8.290 nan 0.000 0.547 58 S N -0.470 115.252 115.700 0.037 0.000 2.561 58 S HA 0.112 4.583 4.470 0.002 0.000 0.225 58 S C 1.909 176.543 174.600 0.057 0.000 0.977 58 S CA 1.085 59.305 58.200 0.033 0.000 0.926 58 S CB 0.099 63.303 63.200 0.007 0.000 0.769 58 S HN 0.084 nan 8.310 nan 0.000 0.533 59 S N 1.187 116.943 115.700 0.093 0.000 2.540 59 S HA 0.149 4.620 4.470 0.002 0.000 0.218 59 S C 1.244 175.905 174.600 0.102 0.000 0.977 59 S CA 0.493 58.745 58.200 0.086 0.000 0.918 59 S CB 0.414 63.665 63.200 0.086 0.000 0.806 59 S HN 0.888 nan 8.310 nan 0.000 0.496 60 T N -2.260 112.383 114.554 0.147 0.000 3.145 60 T HA 0.439 4.790 4.350 0.002 0.000 0.281 60 T C 1.121 175.889 174.700 0.112 0.000 1.003 60 T CA 0.389 62.574 62.100 0.143 0.000 0.901 60 T CB 0.429 69.448 68.868 0.251 0.000 1.112 60 T HN 0.337 nan 8.240 nan 0.000 0.535 61 G N 1.726 110.578 108.800 0.086 0.000 2.221 61 G HA2 -0.260 3.701 3.960 0.002 0.000 0.265 61 G HA3 -0.260 3.701 3.960 0.002 0.000 0.265 61 G C 0.265 175.201 174.900 0.061 0.000 1.041 61 G CA 0.494 45.629 45.100 0.059 0.000 0.807 61 G HN 0.604 nan 8.290 nan 0.000 0.502 62 Q N -1.422 118.423 119.800 0.076 0.000 2.140 62 Q HA 0.601 4.942 4.340 0.002 0.000 0.227 62 Q C 0.603 176.604 176.000 0.002 0.000 0.798 62 Q CA 0.617 56.455 55.803 0.058 0.000 0.987 62 Q CB 1.400 30.215 28.738 0.129 0.000 1.161 62 Q HN 1.231 nan 8.270 nan 0.000 0.480 63 A N 1.427 124.244 122.820 -0.004 0.000 2.608 63 A HA 0.643 4.964 4.320 0.002 0.000 0.292 63 A C -2.910 174.661 177.584 -0.021 0.000 1.066 63 A CA -1.165 50.850 52.037 -0.037 0.000 0.676 63 A CB 1.136 20.086 19.000 -0.083 0.000 1.277 63 A HN -0.138 nan 8.150 nan 0.000 0.413 64 P HA 0.307 nan 4.420 nan 0.000 0.278 64 P C 0.964 178.251 177.300 -0.022 0.000 1.258 64 P CA 0.351 63.440 63.100 -0.019 0.000 0.811 64 P CB 1.031 32.719 31.700 -0.019 0.000 1.063 65 G N 1.318 110.109 108.800 -0.014 0.000 2.432 65 G HA2 -0.227 3.734 3.960 0.002 0.000 0.219 65 G HA3 -0.227 3.734 3.960 0.002 0.000 0.219 65 G C 0.960 175.847 174.900 -0.020 0.000 1.135 65 G CA 0.605 45.696 45.100 -0.015 0.000 0.767 65 G HN 0.505 nan 8.290 nan 0.000 0.550 66 E N -0.041 120.147 120.200 -0.020 0.000 2.285 66 E HA 0.081 4.432 4.350 0.002 0.000 0.194 66 E C 0.386 176.969 176.600 -0.029 0.000 0.997 66 E CA 0.798 57.185 56.400 -0.021 0.000 0.845 66 E CB 0.222 29.912 29.700 -0.017 0.000 0.782 66 E HN 0.337 nan 8.360 nan 0.000 0.491 67 D N -0.582 119.796 120.400 -0.036 0.000 2.513 67 D HA 0.128 4.769 4.640 0.002 0.000 0.295 67 D C 0.075 176.336 176.300 -0.066 0.000 1.202 67 D CA -0.116 53.856 54.000 -0.047 0.000 0.849 67 D CB 0.224 40.999 40.800 -0.042 0.000 1.116 67 D HN -0.029 nan 8.370 nan 0.000 0.502 68 S N 0.732 116.387 115.700 -0.074 0.000 2.517 68 S HA 0.146 4.617 4.470 0.002 0.000 0.214 68 S C 0.605 175.110 174.600 -0.159 0.000 0.991 68 S CA -0.246 57.898 58.200 -0.092 0.000 0.906 68 S CB 0.040 63.201 63.200 -0.065 0.000 0.789 68 S HN 0.281 nan 8.310 nan 0.000 0.513 69 E N 1.402 121.502 120.200 -0.168 0.000 2.289 69 E HA 0.489 4.840 4.350 0.002 0.000 0.278 69 E C -1.203 175.201 176.600 -0.327 0.000 1.032 69 E CA -0.449 55.803 56.400 -0.247 0.000 0.854 69 E CB 1.667 31.263 29.700 -0.173 0.000 1.046 69 E HN 0.106 nan 8.360 nan 0.000 0.409 70 V N 4.291 123.859 119.914 -0.575 0.000 2.735 70 V HA 0.342 4.463 4.120 0.002 0.000 0.310 70 V C -0.265 175.489 176.094 -0.567 0.000 1.061 70 V CA -0.936 60.991 62.300 -0.622 0.000 0.913 70 V CB 1.838 33.123 31.823 -0.897 0.000 1.005 70 V HN 0.551 nan 8.190 nan 0.000 0.428 71 I N 4.424 124.843 120.570 -0.252 0.000 2.392 71 I HA 0.466 4.637 4.170 0.002 0.000 0.295 71 I C -0.331 175.839 176.117 0.090 0.000 0.985 71 I CA -0.482 60.798 61.300 -0.034 0.000 1.221 71 I CB 1.532 39.615 38.000 0.139 0.000 1.366 71 I HN 0.387 nan 8.210 nan 0.000 0.467 72 L N 6.216 127.559 121.223 0.199 0.000 2.287 72 L HA 0.351 4.692 4.340 0.002 0.000 0.287 72 L C -1.010 176.199 176.870 0.565 0.000 1.022 72 L CA -0.690 54.341 54.840 0.319 0.000 0.814 72 L CB 0.843 43.082 42.059 0.299 0.000 1.217 72 L HN 0.317 nan 8.230 nan 0.000 0.420 73 Y N 3.632 124.092 120.300 0.266 0.000 2.353 73 Y HA 0.363 4.914 4.550 0.002 0.000 0.340 73 Y C -2.079 173.922 175.900 0.169 0.000 0.972 73 Y CA -3.846 54.376 58.100 0.203 0.000 1.157 73 Y CB 0.649 39.224 38.460 0.191 0.000 1.157 73 Y HN 0.367 nan 8.280 nan 0.000 0.495 74 P HA 0.033 nan 4.420 nan 0.000 0.264 74 P C 0.192 177.550 177.300 0.097 0.000 1.193 74 P CA 0.357 63.504 63.100 0.078 0.000 0.763 74 P CB 0.903 32.593 31.700 -0.015 0.000 0.810 75 Q N 1.410 121.259 119.800 0.080 0.000 2.384 75 Q HA 0.372 4.713 4.340 0.002 0.000 0.264 75 Q C 0.262 176.280 176.000 0.031 0.000 0.825 75 Q CA 0.427 56.283 55.803 0.089 0.000 0.984 75 Q CB 0.970 29.792 28.738 0.139 0.000 1.183 75 Q HN 0.506 nan 8.270 nan 0.000 0.537 76 A N 0.708 123.530 122.820 0.003 0.000 2.549 76 A HA 0.746 5.067 4.320 0.002 0.000 0.297 76 A C -1.256 176.183 177.584 -0.242 0.000 1.061 76 A CA -0.530 51.430 52.037 -0.129 0.000 0.690 76 A CB 1.317 20.296 19.000 -0.035 0.000 1.287 76 A HN 0.112 nan 8.150 nan 0.000 0.402 77 I N 1.154 121.433 120.570 -0.485 0.000 2.474 77 I HA 0.627 4.798 4.170 0.002 0.000 0.294 77 I C -1.319 174.360 176.117 -0.730 0.000 1.005 77 I CA -0.393 60.673 61.300 -0.391 0.000 1.113 77 I CB 1.771 39.631 38.000 -0.233 0.000 1.289 77 I HN 0.609 nan 8.210 nan 0.000 0.436 78 F N 3.191 123.124 119.950 -0.028 0.000 2.613 78 F HA 0.464 4.992 4.527 0.002 0.000 0.314 78 F C -0.108 175.681 175.800 -0.019 0.000 1.075 78 F CA -1.072 56.911 58.000 -0.029 0.000 0.945 78 F CB 1.356 40.349 39.000 -0.011 0.000 1.310 78 F HN 0.177 nan 8.300 nan 0.000 0.467 79 K N 0.848 121.329 120.400 0.135 0.000 2.401 79 K HA 0.084 4.405 4.320 0.002 0.000 0.278 79 K C -0.659 176.069 176.600 0.212 0.000 1.018 79 K CA -0.344 55.998 56.287 0.091 0.000 0.981 79 K CB 0.370 32.788 32.500 -0.136 0.000 0.933 79 K HN 0.431 nan 8.250 nan 0.000 0.477 80 D N 4.139 124.671 120.400 0.220 0.000 2.336 80 D HA 0.049 4.690 4.640 0.002 0.000 0.249 80 D C -1.600 174.766 176.300 0.109 0.000 1.213 80 D CA -2.194 51.921 54.000 0.193 0.000 0.870 80 D CB 1.157 42.084 40.800 0.211 0.000 1.076 80 D HN 0.258 nan 8.370 nan 0.000 0.483 81 P HA -0.023 nan 4.420 nan 0.000 0.236 81 P C 1.072 178.001 177.300 -0.618 0.000 1.177 81 P CA 0.459 63.235 63.100 -0.540 0.000 0.773 81 P CB 0.101 31.412 31.700 -0.649 0.000 0.878 82 F N 0.662 120.599 119.950 -0.021 0.000 2.164 82 F HA 0.167 4.695 4.527 0.002 0.000 0.287 82 F C 2.759 178.553 175.800 -0.011 0.000 1.086 82 F CA 0.671 58.659 58.000 -0.021 0.000 1.249 82 F CB -0.809 38.202 39.000 0.018 0.000 1.059 82 F HN -0.309 nan 8.300 nan 0.000 0.490 83 R N 0.185 120.812 120.500 0.212 0.000 2.193 83 R HA 0.088 4.429 4.340 0.002 0.000 0.213 83 R C 0.627 176.975 176.300 0.080 0.000 1.055 83 R CA 0.272 56.455 56.100 0.138 0.000 0.995 83 R CB -0.156 30.236 30.300 0.154 0.000 0.893 83 R HN 0.217 nan 8.270 nan 0.000 0.459 84 R N -1.892 118.644 120.500 0.059 0.000 3.819 84 R HA -0.279 4.062 4.340 0.002 0.000 0.488 84 R C 0.912 177.282 176.300 0.117 0.000 0.241 84 R CA 0.846 56.984 56.100 0.063 0.000 1.530 84 R CB -1.524 28.748 30.300 -0.046 0.000 1.019 84 R HN 0.474 nan 8.270 nan 0.000 0.557 85 G N -0.187 108.682 108.800 0.115 0.000 2.651 85 G HA2 -0.390 3.571 3.960 0.002 0.000 0.315 85 G HA3 -0.390 3.571 3.960 0.002 0.000 0.315 85 G C 0.128 175.082 174.900 0.091 0.000 1.258 85 G CA 0.749 45.903 45.100 0.090 0.000 1.002 85 G HN 0.656 nan 8.290 nan 0.000 0.551 86 N N 2.456 121.193 118.700 0.062 0.000 2.251 86 N HA 0.096 4.837 4.740 0.002 0.000 0.217 86 N C 0.184 175.727 175.510 0.055 0.000 1.124 86 N CA -0.025 53.052 53.050 0.046 0.000 0.843 86 N CB -0.103 38.398 38.487 0.025 0.000 1.024 86 N HN 0.475 nan 8.380 nan 0.000 0.501 87 N N 1.528 120.277 118.700 0.082 0.000 2.482 87 N HA 0.246 4.987 4.740 0.002 0.000 0.260 87 N C 0.405 175.982 175.510 0.111 0.000 1.236 87 N CA 0.086 53.194 53.050 0.097 0.000 0.938 87 N CB 1.540 40.095 38.487 0.114 0.000 1.128 87 N HN 0.217 nan 8.380 nan 0.000 0.448 88 I N -2.431 118.205 120.570 0.111 0.000 2.934 88 I HA 0.545 4.716 4.170 0.002 0.000 0.306 88 I C -1.051 175.145 176.117 0.130 0.000 1.110 88 I CA -1.105 60.257 61.300 0.104 0.000 1.019 88 I CB 1.664 39.691 38.000 0.045 0.000 1.227 88 I HN 0.134 nan 8.210 nan 0.000 0.434 89 L N 4.075 125.385 121.223 0.145 0.000 2.331 89 L HA 0.772 5.113 4.340 0.002 0.000 0.275 89 L C -0.832 176.096 176.870 0.096 0.000 1.022 89 L CA -1.166 53.752 54.840 0.130 0.000 0.812 89 L CB 1.989 44.145 42.059 0.162 0.000 1.257 89 L HN 0.408 nan 8.230 nan 0.000 0.435 90 V N 2.840 122.760 119.914 0.010 0.000 2.462 90 V HA 0.263 4.384 4.120 0.002 0.000 0.288 90 V C -0.214 175.870 176.094 -0.017 0.000 1.020 90 V CA -0.373 61.879 62.300 -0.080 0.000 0.857 90 V CB 1.623 33.201 31.823 -0.409 0.000 1.013 90 V HN 0.699 nan 8.190 nan 0.000 0.431 91 M N 5.152 124.814 119.600 0.103 0.000 2.188 91 M HA 0.457 4.938 4.480 0.002 0.000 0.354 91 M C -0.358 176.021 176.300 0.131 0.000 1.342 91 M CA 0.610 55.997 55.300 0.144 0.000 1.117 91 M CB 0.132 32.892 32.600 0.267 0.000 1.670 91 M HN 0.766 nan 8.290 nan 0.000 0.466 92 C N 2.634 122.030 119.300 0.160 0.000 2.871 92 C HA 0.806 5.267 4.460 0.002 0.000 0.351 92 C C -0.486 174.603 174.990 0.165 0.000 1.338 92 C CA -0.647 58.489 59.018 0.197 0.000 1.686 92 C CB 2.224 30.129 27.740 0.276 0.000 2.135 92 C HN 0.802 nan 8.230 nan 0.000 0.476 93 D N -0.670 119.827 120.400 0.161 0.000 2.857 93 D HA 0.558 5.199 4.640 0.002 0.000 0.227 93 D C -1.466 174.797 176.300 -0.061 0.000 1.192 93 D CA -0.065 53.954 54.000 0.032 0.000 0.857 93 D CB 1.627 42.532 40.800 0.176 0.000 1.645 93 D HN 0.656 nan 8.370 nan 0.000 0.482 94 C N 2.905 122.008 119.300 -0.328 0.000 2.417 94 C HA 0.735 5.196 4.460 0.002 0.000 0.324 94 C C -0.838 173.724 174.990 -0.714 0.000 1.240 94 C CA -0.646 58.179 59.018 -0.321 0.000 1.632 94 C CB -0.298 27.376 27.740 -0.110 0.000 2.241 94 C HN 0.493 nan 8.230 nan 0.000 0.499 95 Y N -0.052 120.064 120.300 -0.307 0.000 2.581 95 Y HA 0.543 5.094 4.550 0.002 0.000 0.345 95 Y C 0.816 176.584 175.900 -0.220 0.000 1.036 95 Y CA -0.689 57.215 58.100 -0.326 0.000 1.042 95 Y CB 1.388 39.551 38.460 -0.495 0.000 1.289 95 Y HN 0.715 nan 8.280 nan 0.000 0.471 96 T N -1.577 112.969 114.554 -0.012 0.000 2.813 96 T HA 0.171 4.522 4.350 0.002 0.000 0.297 96 T C -2.089 172.611 174.700 0.000 0.000 1.036 96 T CA -1.505 60.572 62.100 -0.039 0.000 1.044 96 T CB 1.075 69.917 68.868 -0.044 0.000 0.993 96 T HN 0.367 nan 8.240 nan 0.000 0.535 97 P HA 0.071 nan 4.420 nan 0.000 0.220 97 P C 1.303 178.608 177.300 0.007 0.000 1.148 97 P CA 0.935 64.031 63.100 -0.007 0.000 0.803 97 P CB -0.291 31.392 31.700 -0.029 0.000 0.782 98 A N -0.709 122.111 122.820 -0.000 0.000 2.239 98 A HA 0.335 4.656 4.320 0.002 0.000 0.209 98 A C 1.760 179.351 177.584 0.012 0.000 1.171 98 A CA 1.025 53.062 52.037 0.002 0.000 0.768 98 A CB -1.411 17.585 19.000 -0.007 0.000 0.790 98 A HN 0.271 nan 8.150 nan 0.000 0.478 99 G N -0.997 107.822 108.800 0.031 0.000 2.157 99 G HA2 -0.190 3.771 3.960 0.002 0.000 0.239 99 G HA3 -0.190 3.771 3.960 0.002 0.000 0.239 99 G C -0.200 174.726 174.900 0.043 0.000 0.982 99 G CA 0.158 45.274 45.100 0.027 0.000 0.650 99 G HN 0.509 nan 8.290 nan 0.000 0.527 100 E N 1.713 121.933 120.200 0.032 0.000 2.338 100 E HA 0.312 4.663 4.350 0.002 0.000 0.272 100 E C -2.229 174.342 176.600 -0.049 0.000 1.029 100 E CA -1.667 54.716 56.400 -0.028 0.000 0.872 100 E CB 1.268 30.932 29.700 -0.059 0.000 1.015 100 E HN 0.288 nan 8.360 nan 0.000 0.417 101 P HA 0.089 nan 4.420 nan 0.000 0.271 101 P C 0.207 177.294 177.300 -0.355 0.000 1.216 101 P CA -0.139 62.603 63.100 -0.596 0.000 0.771 101 P CB 0.358 31.591 31.700 -0.779 0.000 0.864 102 I N 1.346 121.712 120.570 -0.339 0.000 2.720 102 I HA 0.250 4.421 4.170 0.002 0.000 0.287 102 I C -1.484 174.541 176.117 -0.153 0.000 1.090 102 I CA -2.390 58.793 61.300 -0.194 0.000 1.384 102 I CB -0.296 37.611 38.000 -0.155 0.000 1.420 102 I HN 0.106 nan 8.210 nan 0.000 0.575 103 P HA -0.161 nan 4.420 nan 0.000 0.218 103 P C 1.143 178.419 177.300 -0.041 0.000 1.146 103 P CA 1.661 64.728 63.100 -0.056 0.000 0.813 103 P CB -0.235 31.445 31.700 -0.032 0.000 0.778 104 T N -5.318 109.210 114.554 -0.043 0.000 3.129 104 T HA 0.012 4.363 4.350 0.002 0.000 0.251 104 T C 0.624 175.296 174.700 -0.046 0.000 1.117 104 T CA -0.332 61.755 62.100 -0.022 0.000 1.034 104 T CB -1.113 67.754 68.868 -0.002 0.000 0.968 104 T HN 0.120 nan 8.240 nan 0.000 0.526 105 N N 1.567 120.203 118.700 -0.105 0.000 2.415 105 N HA 0.098 4.839 4.740 0.002 0.000 0.250 105 N C 0.863 176.322 175.510 -0.085 0.000 1.127 105 N CA -0.526 52.431 53.050 -0.156 0.000 0.945 105 N CB 0.248 38.533 38.487 -0.337 0.000 1.196 105 N HN 0.005 nan 8.380 nan 0.000 0.499 106 K N 2.512 122.896 120.400 -0.026 0.000 2.358 106 K HA 0.016 4.337 4.320 0.002 0.000 0.197 106 K C 1.446 177.996 176.600 -0.083 0.000 1.025 106 K CA -0.027 56.281 56.287 0.036 0.000 1.104 106 K CB 0.265 32.869 32.500 0.172 0.000 0.855 106 K HN 0.543 nan 8.250 nan 0.000 0.531 107 R N 0.095 120.377 120.500 -0.364 0.000 2.092 107 R HA -0.115 4.226 4.340 0.002 0.000 0.231 107 R C 1.884 178.064 176.300 -0.199 0.000 1.119 107 R CA 1.085 56.767 56.100 -0.697 0.000 0.970 107 R CB -0.143 29.660 30.300 -0.828 0.000 0.864 107 R HN 0.153 nan 8.270 nan 0.000 0.440 108 Y N 0.926 121.111 120.300 -0.192 0.000 2.070 108 Y HA -0.264 4.287 4.550 0.002 0.000 0.280 108 Y C 2.442 178.329 175.900 -0.021 0.000 1.148 108 Y CA 2.349 60.408 58.100 -0.069 0.000 1.125 108 Y CB -0.236 38.176 38.460 -0.080 0.000 0.975 108 Y HN 0.055 nan 8.280 nan 0.000 0.492 109 S N 0.561 116.299 115.700 0.063 0.000 2.359 109 S HA -0.297 4.174 4.470 0.002 0.000 0.224 109 S C 2.232 176.800 174.600 -0.053 0.000 1.035 109 S CA 1.219 59.410 58.200 -0.015 0.000 1.018 109 S CB -1.006 62.219 63.200 0.042 0.000 0.876 109 S HN 0.651 nan 8.310 nan 0.000 0.448 110 A N 1.755 124.578 122.820 0.006 0.000 1.908 110 A HA 0.041 4.362 4.320 0.002 0.000 0.218 110 A C 2.402 180.082 177.584 0.160 0.000 1.181 110 A CA 1.864 53.954 52.037 0.089 0.000 0.627 110 A CB -1.205 17.948 19.000 0.255 0.000 0.818 110 A HN 0.546 nan 8.150 nan 0.000 0.445 111 A N -0.499 122.375 122.820 0.091 0.000 1.902 111 A HA -0.165 4.156 4.320 0.002 0.000 0.217 111 A C 2.142 179.744 177.584 0.031 0.000 1.181 111 A CA 1.781 53.884 52.037 0.110 0.000 0.623 111 A CB -0.454 18.552 19.000 0.010 0.000 0.818 111 A HN 0.463 nan 8.150 nan 0.000 0.443 112 K N -0.404 119.921 120.400 -0.125 0.000 2.015 112 K HA -0.185 4.136 4.320 0.002 0.000 0.216 112 K C 1.898 178.457 176.600 -0.069 0.000 1.052 112 K CA 1.941 58.147 56.287 -0.134 0.000 0.937 112 K CB -0.559 31.821 32.500 -0.200 0.000 0.719 112 K HN 0.591 nan 8.250 nan 0.000 0.446 113 I N 0.032 120.531 120.570 -0.118 0.000 2.208 113 I HA -0.276 3.895 4.170 0.002 0.000 0.245 113 I C 1.998 178.008 176.117 -0.179 0.000 1.097 113 I CA 1.394 62.575 61.300 -0.197 0.000 1.363 113 I CB -0.300 37.488 38.000 -0.353 0.000 1.051 113 I HN 0.043 nan 8.210 nan 0.000 0.413 114 F N 0.180 120.169 119.950 0.065 0.000 2.661 114 F HA -0.038 4.490 4.527 0.002 0.000 0.298 114 F C 2.559 178.404 175.800 0.076 0.000 1.137 114 F CA 0.599 58.658 58.000 0.099 0.000 1.454 114 F CB -0.463 38.611 39.000 0.124 0.000 1.103 114 F HN -0.075 nan 8.300 nan 0.000 0.577 115 S N -0.886 114.919 115.700 0.175 0.000 2.371 115 S HA -0.087 4.384 4.470 0.002 0.000 0.221 115 S C 1.025 175.673 174.600 0.080 0.000 1.036 115 S CA 0.469 58.735 58.200 0.110 0.000 0.965 115 S CB -0.444 62.792 63.200 0.059 0.000 0.845 115 S HN 0.300 nan 8.310 nan 0.000 0.475 116 S N 3.182 118.912 115.700 0.051 0.000 3.116 116 S HA -0.033 4.438 4.470 0.002 0.000 0.367 116 S C -1.847 172.789 174.600 0.059 0.000 1.202 116 S CA -0.748 57.476 58.200 0.039 0.000 1.018 116 S CB 0.449 63.660 63.200 0.017 0.000 0.726 116 S HN 0.059 nan 8.310 nan 0.000 0.506 117 P HA -0.098 nan 4.420 nan 0.000 0.221 117 P C 1.433 178.767 177.300 0.058 0.000 1.150 117 P CA 1.000 64.133 63.100 0.055 0.000 0.800 117 P CB 0.008 31.733 31.700 0.042 0.000 0.787 118 E N -0.239 119.993 120.200 0.053 0.000 2.358 118 E HA -0.044 4.307 4.350 0.002 0.000 0.195 118 E C 1.625 178.269 176.600 0.073 0.000 1.010 118 E CA 0.877 57.309 56.400 0.054 0.000 0.856 118 E CB -1.115 28.613 29.700 0.046 0.000 0.795 118 E HN 0.108 nan 8.360 nan 0.000 0.504 119 V N 1.875 121.842 119.914 0.088 0.000 2.331 119 V HA -0.045 4.076 4.120 0.002 0.000 0.242 119 V C 2.681 178.870 176.094 0.159 0.000 1.034 119 V CA 1.559 63.936 62.300 0.128 0.000 1.027 119 V CB -0.799 31.090 31.823 0.111 0.000 0.667 119 V HN 0.386 nan 8.190 nan 0.000 0.457 120 A N 0.300 123.211 122.820 0.152 0.000 1.948 120 A HA -0.212 4.109 4.320 0.002 0.000 0.220 120 A C 2.387 180.036 177.584 0.109 0.000 1.177 120 A CA 2.342 54.470 52.037 0.151 0.000 0.636 120 A CB -0.803 18.274 19.000 0.128 0.000 0.815 120 A HN 0.593 nan 8.150 nan 0.000 0.449 121 A N -0.622 122.247 122.820 0.081 0.000 1.902 121 A HA -0.168 4.153 4.320 0.002 0.000 0.217 121 A C 1.930 179.537 177.584 0.039 0.000 1.181 121 A CA 1.656 53.725 52.037 0.054 0.000 0.623 121 A CB -0.428 18.598 19.000 0.043 0.000 0.818 121 A HN 0.466 nan 8.150 nan 0.000 0.443 122 E N -0.522 119.707 120.200 0.048 0.000 2.338 122 E HA -0.099 4.252 4.350 0.002 0.000 0.197 122 E C 0.039 176.631 176.600 -0.013 0.000 1.007 122 E CA 0.484 56.894 56.400 0.017 0.000 0.849 122 E CB -0.233 29.496 29.700 0.048 0.000 0.774 122 E HN 0.679 nan 8.360 nan 0.000 0.506 123 E N 0.900 121.134 120.200 0.057 0.000 2.369 123 E HA -0.162 4.189 4.350 0.002 0.000 0.165 123 E C -2.408 174.213 176.600 0.034 0.000 1.622 123 E CA -0.258 56.191 56.400 0.082 0.000 0.660 123 E CB -0.297 29.434 29.700 0.051 0.000 1.085 123 E HN 0.071 nan 8.360 nan 0.000 0.346 124 P HA 0.147 nan 4.420 nan 0.000 0.280 124 P C -0.639 176.764 177.300 0.172 0.000 1.244 124 P CA -0.022 63.101 63.100 0.038 0.000 0.784 124 P CB 0.383 32.252 31.700 0.281 0.000 0.913 125 W N 2.770 123.856 121.300 -0.356 0.000 2.520 125 W HA 0.401 5.062 4.660 0.002 0.000 0.323 125 W C -0.579 175.674 176.519 -0.444 0.000 1.062 125 W CA -0.096 57.085 57.345 -0.272 0.000 1.215 125 W CB 0.483 29.819 29.460 -0.206 0.000 1.340 125 W HN 0.328 nan 8.180 nan 0.000 0.516 126 Y N 0.888 121.310 120.300 0.202 0.000 2.446 126 Y HA 0.660 5.211 4.550 0.002 0.000 0.345 126 Y C 0.746 176.646 175.900 0.001 0.000 0.984 126 Y CA -1.327 56.845 58.100 0.121 0.000 1.058 126 Y CB 2.180 40.705 38.460 0.107 0.000 1.220 126 Y HN 0.496 nan 8.280 nan 0.000 0.455 127 G N 3.079 111.957 108.800 0.129 0.000 2.728 127 G HA2 0.518 4.479 3.960 0.002 0.000 0.296 127 G HA3 0.518 4.479 3.960 0.002 0.000 0.296 127 G C -1.534 173.388 174.900 0.035 0.000 1.401 127 G CA -0.514 44.594 45.100 0.014 0.000 1.007 127 G HN 0.629 nan 8.290 nan 0.000 0.527 128 I N -0.120 120.453 120.570 0.005 0.000 2.359 128 I HA 0.590 4.761 4.170 0.002 0.000 0.294 128 I C -0.330 175.725 176.117 -0.103 0.000 0.987 128 I CA -0.786 60.487 61.300 -0.044 0.000 1.225 128 I CB 1.617 39.557 38.000 -0.101 0.000 1.366 128 I HN 0.361 nan 8.210 nan 0.000 0.466 129 E N 5.622 125.750 120.200 -0.119 0.000 2.014 129 E HA 0.202 4.553 4.350 0.002 0.000 0.275 129 E C -0.994 175.412 176.600 -0.323 0.000 0.997 129 E CA -0.520 55.766 56.400 -0.191 0.000 0.804 129 E CB 0.996 30.613 29.700 -0.138 0.000 1.090 129 E HN 0.525 nan 8.360 nan 0.000 0.401 130 Q N 3.300 122.797 119.800 -0.504 0.000 2.377 130 Q HA 0.105 4.446 4.340 0.002 0.000 0.249 130 Q C -0.930 174.872 176.000 -0.329 0.000 1.005 130 Q CA 0.107 55.576 55.803 -0.557 0.000 0.912 130 Q CB 0.526 28.660 28.738 -1.007 0.000 1.223 130 Q HN 0.349 nan 8.270 nan 0.000 0.459 131 E N 3.128 123.228 120.200 -0.166 0.000 2.242 131 E HA 0.481 4.832 4.350 0.002 0.000 0.275 131 E C -1.127 175.513 176.600 0.066 0.000 1.002 131 E CA -0.702 55.629 56.400 -0.116 0.000 0.841 131 E CB 1.073 30.671 29.700 -0.171 0.000 1.109 131 E HN 0.642 nan 8.360 nan 0.000 0.394 132 Y N -2.141 118.129 120.300 -0.050 0.000 2.689 132 Y HA 0.566 5.117 4.550 0.002 0.000 0.333 132 Y C -1.115 174.717 175.900 -0.114 0.000 1.208 132 Y CA -1.163 56.865 58.100 -0.119 0.000 1.055 132 Y CB 1.150 39.488 38.460 -0.203 0.000 1.304 132 Y HN 0.212 nan 8.280 nan 0.000 0.455 133 T N 2.854 117.360 114.554 -0.081 0.000 2.861 133 T HA 0.579 4.930 4.350 0.002 0.000 0.287 133 T C -0.785 173.864 174.700 -0.084 0.000 1.003 133 T CA -0.701 61.318 62.100 -0.136 0.000 0.977 133 T CB 1.322 70.054 68.868 -0.227 0.000 0.996 133 T HN 0.641 nan 8.240 nan 0.000 0.448 134 L N 3.536 124.730 121.223 -0.049 0.000 2.292 134 L HA 0.591 4.932 4.340 0.002 0.000 0.284 134 L C -0.484 176.275 176.870 -0.186 0.000 1.065 134 L CA -0.737 54.068 54.840 -0.059 0.000 0.806 134 L CB 0.609 42.696 42.059 0.047 0.000 1.175 134 L HN 0.380 nan 8.230 nan 0.000 0.431 135 L N 2.707 123.821 121.223 -0.182 0.000 2.341 135 L HA 0.462 4.803 4.340 0.002 0.000 0.267 135 L C -0.382 176.403 176.870 -0.142 0.000 1.009 135 L CA -0.854 53.856 54.840 -0.215 0.000 0.819 135 L CB 1.997 43.931 42.059 -0.207 0.000 1.323 135 L HN 0.549 nan 8.230 nan 0.000 0.425 136 Q N 1.722 121.449 119.800 -0.122 0.000 2.314 136 Q HA 0.175 4.516 4.340 0.002 0.000 0.258 136 Q C -0.413 175.552 176.000 -0.059 0.000 0.954 136 Q CA -0.153 55.608 55.803 -0.070 0.000 0.890 136 Q CB 1.346 30.063 28.738 -0.036 0.000 1.210 136 Q HN 0.286 nan 8.270 nan 0.000 0.410 137 K N 2.194 122.561 120.400 -0.055 0.000 2.436 137 K HA -0.131 4.190 4.320 0.002 0.000 0.275 137 K C -0.347 176.228 176.600 -0.042 0.000 0.999 137 K CA 0.317 56.572 56.287 -0.052 0.000 0.980 137 K CB 0.444 32.913 32.500 -0.051 0.000 0.919 137 K HN 0.675 nan 8.250 nan 0.000 0.484 138 D N 0.095 120.470 120.400 -0.041 0.000 3.429 138 D HA -0.239 4.402 4.640 0.002 0.000 0.200 138 D C 1.141 177.421 176.300 -0.034 0.000 1.351 138 D CA 2.603 56.581 54.000 -0.036 0.000 2.227 138 D CB -1.198 39.581 40.800 -0.036 0.000 1.277 138 D HN 0.803 nan 8.370 nan 0.000 0.455 139 T N -1.750 112.787 114.554 -0.028 0.000 3.043 139 T HA 0.019 4.370 4.350 0.002 0.000 0.263 139 T C 0.861 175.573 174.700 0.019 0.000 1.094 139 T CA 1.308 63.394 62.100 -0.022 0.000 1.127 139 T CB 0.000 68.855 68.868 -0.022 0.000 0.905 139 T HN 0.198 nan 8.240 nan 0.000 0.490 140 N N 0.523 119.226 118.700 0.005 0.000 2.725 140 N HA -0.128 4.613 4.740 0.002 0.000 0.249 140 N C -0.854 174.677 175.510 0.035 0.000 1.103 140 N CA 0.781 53.826 53.050 -0.008 0.000 0.707 140 N CB -1.728 36.750 38.487 -0.015 0.000 1.043 140 N HN 0.785 nan 8.380 nan 0.000 0.553 141 W N 0.471 121.622 121.300 -0.250 0.000 2.573 141 W HA 0.385 5.046 4.660 0.002 0.000 0.326 141 W C -2.372 173.867 176.519 -0.468 0.000 1.049 141 W CA -1.889 55.248 57.345 -0.348 0.000 1.220 141 W CB 1.522 30.830 29.460 -0.253 0.000 1.373 141 W HN -0.110 nan 8.180 nan 0.000 0.507 142 P HA -0.079 nan 4.420 nan 0.000 0.266 142 P C 0.158 177.019 177.300 -0.732 0.000 1.193 142 P CA 0.326 62.708 63.100 -1.197 0.000 0.770 142 P CB 0.531 30.853 31.700 -2.296 0.000 0.836 143 L N 2.553 123.534 121.223 -0.403 0.000 2.543 143 L HA -0.023 4.318 4.340 0.002 0.000 0.285 143 L C 1.655 178.357 176.870 -0.279 0.000 1.236 143 L CA 1.586 56.303 54.840 -0.206 0.000 0.871 143 L CB -0.592 41.440 42.059 -0.045 0.000 1.121 143 L HN 0.841 nan 8.230 nan 0.000 0.501 144 G N 2.643 111.210 108.800 -0.388 0.000 2.245 144 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 144 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 144 G C -0.318 174.280 174.900 -0.504 0.000 0.985 144 G CA 0.071 44.603 45.100 -0.947 0.000 0.625 144 G HN 0.572 nan 8.290 nan 0.000 0.536 145 W N 2.514 123.496 121.300 -0.529 0.000 2.261 145 W HA 0.578 5.239 4.660 0.001 0.000 0.323 145 W C -1.632 174.839 176.519 -0.079 0.000 1.243 145 W CA -2.522 54.627 57.345 -0.327 0.000 1.210 145 W CB 0.236 29.395 29.460 -0.502 0.000 1.149 145 W HN 0.002 nan 8.180 nan 0.000 0.562 146 P HA 0.169 nan 4.420 nan 0.000 0.275 146 P C -0.196 177.197 177.300 0.156 0.000 1.227 146 P CA -0.137 63.033 63.100 0.117 0.000 0.781 146 P CB 0.889 32.621 31.700 0.054 0.000 0.906 147 I N 1.479 122.058 120.570 0.015 0.000 2.668 147 I HA 0.131 4.302 4.170 0.002 0.000 0.285 147 I C 1.628 177.549 176.117 -0.327 0.000 1.168 147 I CA 0.849 62.030 61.300 -0.197 0.000 1.424 147 I CB -0.737 37.167 38.000 -0.160 0.000 1.377 147 I HN 0.716 nan 8.210 nan 0.000 0.560 148 G N 3.903 112.281 108.800 -0.703 0.000 2.179 148 G HA2 -0.101 3.860 3.960 0.002 0.000 0.257 148 G HA3 -0.101 3.860 3.960 0.002 0.000 0.257 148 G C 0.221 174.902 174.900 -0.364 0.000 1.010 148 G CA 0.089 44.837 45.100 -0.586 0.000 0.736 148 G HN 1.206 nan 8.290 nan 0.000 0.513 149 G N -1.745 106.882 108.800 -0.289 0.000 2.782 149 G HA2 0.817 4.778 3.960 0.002 0.000 0.304 149 G HA3 0.817 4.778 3.960 0.002 0.000 0.304 149 G C -1.299 173.431 174.900 -0.283 0.000 1.315 149 G CA -0.967 44.037 45.100 -0.161 0.000 0.791 149 G HN 0.540 nan 8.290 nan 0.000 0.519 150 F N 0.623 120.666 119.950 0.156 0.000 2.588 150 F HA 0.600 5.128 4.527 0.001 0.000 0.310 150 F C -1.877 173.793 175.800 -0.216 0.000 1.082 150 F CA -1.396 56.545 58.000 -0.097 0.000 0.929 150 F CB 2.516 41.562 39.000 0.076 0.000 1.254 150 F HN 0.303 nan 8.300 nan 0.000 0.455 151 P HA 0.276 nan 4.420 nan 0.000 0.279 151 P C -0.085 177.290 177.300 0.126 0.000 1.282 151 P CA -0.332 62.670 63.100 -0.163 0.000 0.788 151 P CB 0.428 31.872 31.700 -0.428 0.000 1.139 152 G N 0.271 109.199 108.800 0.213 0.000 2.690 152 G HA2 0.274 4.235 3.960 0.002 0.000 0.239 152 G HA3 0.274 4.235 3.960 0.002 0.000 0.239 152 G C -2.301 172.786 174.900 0.311 0.000 1.233 152 G CA -0.581 44.652 45.100 0.222 0.000 0.847 152 G HN 0.374 nan 8.290 nan 0.000 0.588 153 P HA 0.065 nan 4.420 nan 0.000 0.270 153 P C 0.101 177.505 177.300 0.173 0.000 1.223 153 P CA -0.156 62.947 63.100 0.006 0.000 0.785 153 P CB 0.427 32.065 31.700 -0.103 0.000 0.923 154 Q N 0.024 119.886 119.800 0.102 0.000 2.386 154 Q HA 0.304 4.645 4.340 0.002 0.000 0.282 154 Q C 1.074 177.108 176.000 0.057 0.000 1.050 154 Q CA 1.323 57.279 55.803 0.256 0.000 0.918 154 Q CB -0.006 28.820 28.738 0.145 0.000 1.266 154 Q HN 0.826 nan 8.270 nan 0.000 0.423 155 G N 1.689 110.494 108.800 0.008 0.000 4.386 155 G HA2 -0.136 3.825 3.960 0.002 0.000 0.185 155 G HA3 -0.136 3.825 3.960 0.002 0.000 0.185 155 G C -1.817 172.986 174.900 -0.161 0.000 1.725 155 G CA -0.049 44.999 45.100 -0.086 0.000 0.941 155 G HN 0.618 nan 8.290 nan 0.000 0.315 156 P HA 0.283 nan 4.420 nan 0.000 0.255 156 P C 0.591 177.661 177.300 -0.384 0.000 1.248 156 P CA 0.483 63.344 63.100 -0.399 0.000 0.807 156 P CB -0.156 31.259 31.700 -0.476 0.000 1.150 157 Y N -1.652 118.649 120.300 0.003 0.000 2.389 157 Y HA 0.056 4.608 4.550 0.002 0.000 0.292 157 Y C 1.330 177.169 175.900 -0.102 0.000 1.117 157 Y CA -0.579 57.480 58.100 -0.069 0.000 1.195 157 Y CB -0.862 37.577 38.460 -0.036 0.000 1.076 157 Y HN -0.186 nan 8.280 nan 0.000 0.548 158 Y N 1.254 121.550 120.300 -0.006 0.000 2.804 158 Y HA -0.034 4.517 4.550 0.002 0.000 0.338 158 Y C 0.852 176.699 175.900 -0.089 0.000 1.252 158 Y CA -0.596 57.463 58.100 -0.069 0.000 1.576 158 Y CB -0.126 38.315 38.460 -0.032 0.000 1.223 158 Y HN 0.390 nan 8.280 nan 0.000 0.536 159 C N 3.903 122.826 119.300 -0.628 0.000 4.184 159 C HA -0.228 4.233 4.460 0.002 0.000 0.295 159 C C 1.336 176.203 174.990 -0.205 0.000 1.477 159 C CA 0.548 59.295 59.018 -0.452 0.000 2.037 159 C CB -2.458 24.960 27.740 -0.537 0.000 1.282 159 C HN 1.246 nan 8.230 nan 0.000 0.783 160 G N -0.353 108.347 108.800 -0.168 0.000 2.616 160 G HA2 0.645 4.606 3.960 0.002 0.000 0.268 160 G HA3 0.645 4.606 3.960 0.002 0.000 0.268 160 G C -0.426 174.435 174.900 -0.065 0.000 1.213 160 G CA -0.015 45.024 45.100 -0.101 0.000 0.926 160 G HN 1.126 nan 8.290 nan 0.000 0.523 161 I N -3.269 117.275 120.570 -0.044 0.000 2.934 161 I HA 0.912 5.083 4.170 0.002 0.000 0.306 161 I C 0.102 176.204 176.117 -0.026 0.000 1.110 161 I CA -0.812 60.479 61.300 -0.014 0.000 1.019 161 I CB 2.320 40.323 38.000 0.004 0.000 1.227 161 I HN 1.365 nan 8.210 nan 0.000 0.434 162 G N 2.064 110.858 108.800 -0.012 0.000 2.640 162 G HA2 0.278 4.239 3.960 0.002 0.000 0.686 162 G HA3 0.278 4.239 3.960 0.002 0.000 0.686 162 G C 0.117 175.006 174.900 -0.019 0.000 1.229 162 G CA -0.238 44.856 45.100 -0.009 0.000 0.796 162 G HN 1.427 nan 8.290 nan 0.000 0.654 163 A N 0.369 123.203 122.820 0.025 0.000 2.024 163 A HA 0.076 4.397 4.320 0.002 0.000 0.220 163 A C 2.020 179.667 177.584 0.105 0.000 1.164 163 A CA 2.492 54.571 52.037 0.070 0.000 0.643 163 A CB -0.341 18.717 19.000 0.096 0.000 0.806 163 A HN 1.212 nan 8.150 nan 0.000 0.451 164 E N 0.168 120.416 120.200 0.081 0.000 2.442 164 E HA 0.024 4.375 4.350 0.002 0.000 0.195 164 E C 1.419 178.051 176.600 0.054 0.000 1.030 164 E CA 1.032 57.531 56.400 0.164 0.000 0.869 164 E CB -0.096 29.694 29.700 0.149 0.000 0.857 164 E HN 0.679 nan 8.360 nan 0.000 0.505 165 K N -0.082 120.225 120.400 -0.156 0.000 2.365 165 K HA 0.219 4.540 4.320 0.002 0.000 0.195 165 K C 0.422 176.710 176.600 -0.520 0.000 1.079 165 K CA 0.365 56.558 56.287 -0.156 0.000 0.979 165 K CB 0.775 33.212 32.500 -0.103 0.000 0.929 165 K HN -0.006 nan 8.250 nan 0.000 0.523 166 S N 1.111 116.417 115.700 -0.657 0.000 2.707 166 S HA 0.481 4.952 4.470 0.002 0.000 0.312 166 S C -1.394 173.028 174.600 -0.296 0.000 1.116 166 S CA -0.839 57.133 58.200 -0.380 0.000 1.078 166 S CB 0.178 63.353 63.200 -0.042 0.000 0.997 166 S HN 0.059 nan 8.310 nan 0.000 0.477 167 F N 3.036 123.208 119.950 0.370 0.000 2.375 167 F HA 0.662 5.190 4.527 0.002 0.000 0.361 167 F C 1.287 177.320 175.800 0.387 0.000 1.117 167 F CA -0.578 57.607 58.000 0.308 0.000 1.037 167 F CB 1.421 40.544 39.000 0.204 0.000 1.192 167 F HN 0.838 nan 8.300 nan 0.000 0.452 168 G N 2.174 111.161 108.800 0.312 0.000 2.138 168 G HA2 -0.270 3.691 3.960 0.002 0.000 0.193 168 G HA3 -0.270 3.691 3.960 0.002 0.000 0.193 168 G C 1.329 176.054 174.900 -0.291 0.000 0.998 168 G CA 0.117 45.239 45.100 0.037 0.000 0.668 168 G HN 0.654 nan 8.290 nan 0.000 0.516 169 R N 0.191 120.559 120.500 -0.220 0.000 2.105 169 R HA -0.130 4.211 4.340 0.002 0.000 0.239 169 R C 2.078 178.216 176.300 -0.270 0.000 1.135 169 R CA 2.093 57.948 56.100 -0.408 0.000 0.967 169 R CB -0.317 29.941 30.300 -0.071 0.000 0.861 169 R HN 0.385 nan 8.270 nan 0.000 0.442 170 D N 0.502 120.820 120.400 -0.135 0.000 2.204 170 D HA -0.244 4.397 4.640 0.002 0.000 0.189 170 D C 1.783 178.017 176.300 -0.110 0.000 1.006 170 D CA 1.943 55.889 54.000 -0.089 0.000 0.855 170 D CB -0.270 40.498 40.800 -0.053 0.000 0.946 170 D HN 0.306 nan 8.370 nan 0.000 0.448 171 I N -0.141 120.339 120.570 -0.150 0.000 2.163 171 I HA -0.252 3.919 4.170 0.002 0.000 0.243 171 I C 2.425 178.457 176.117 -0.142 0.000 1.085 171 I CA 0.658 61.875 61.300 -0.137 0.000 1.347 171 I CB -0.170 37.736 38.000 -0.157 0.000 1.044 171 I HN -0.050 nan 8.210 nan 0.000 0.408 172 V N 0.363 120.109 119.914 -0.281 0.000 2.323 172 V HA -0.252 3.869 4.120 0.002 0.000 0.244 172 V C 2.024 178.105 176.094 -0.023 0.000 1.041 172 V CA 1.865 64.031 62.300 -0.223 0.000 1.025 172 V CB -0.592 30.857 31.823 -0.624 0.000 0.656 172 V HN 0.369 nan 8.190 nan 0.000 0.451 173 D N 0.325 120.699 120.400 -0.042 0.000 2.178 173 D HA -0.074 4.567 4.640 0.002 0.000 0.202 173 D C 2.196 178.526 176.300 0.049 0.000 0.974 173 D CA 1.490 55.525 54.000 0.058 0.000 0.841 173 D CB -0.167 40.641 40.800 0.012 0.000 0.953 173 D HN 0.422 nan 8.370 nan 0.000 0.478 174 A N 0.261 123.086 122.820 0.007 0.000 1.898 174 A HA -0.208 4.113 4.320 0.002 0.000 0.216 174 A C 2.081 179.672 177.584 0.012 0.000 1.181 174 A CA 1.467 53.499 52.037 -0.007 0.000 0.620 174 A CB -0.812 18.182 19.000 -0.010 0.000 0.819 174 A HN 0.375 nan 8.150 nan 0.000 0.442 175 H N -2.311 116.721 119.070 -0.064 0.000 2.389 175 H HA -0.158 4.399 4.556 0.002 0.000 0.299 175 H C 1.909 177.203 175.328 -0.056 0.000 1.081 175 H CA 1.783 57.767 56.048 -0.108 0.000 1.345 175 H CB -0.319 29.336 29.762 -0.178 0.000 1.393 175 H HN 0.680 nan 8.280 nan 0.000 0.520 176 Y N 1.672 121.889 120.300 -0.138 0.000 2.070 176 Y HA -0.242 4.309 4.550 0.002 0.000 0.280 176 Y C 2.697 178.490 175.900 -0.178 0.000 1.148 176 Y CA 1.346 59.353 58.100 -0.155 0.000 1.125 176 Y CB 0.124 38.562 38.460 -0.036 0.000 0.975 176 Y HN 0.158 nan 8.280 nan 0.000 0.492 177 K N 0.022 120.422 120.400 0.000 0.000 2.057 177 K HA -0.200 4.121 4.320 0.002 0.000 0.207 177 K C 2.247 178.791 176.600 -0.094 0.000 1.049 177 K CA 1.003 57.233 56.287 -0.095 0.000 0.931 177 K CB -0.347 32.088 32.500 -0.108 0.000 0.714 177 K HN 0.373 nan 8.250 nan 0.000 0.440 178 A N 1.190 123.915 122.820 -0.159 0.000 1.908 178 A HA -0.202 4.119 4.320 0.002 0.000 0.218 178 A C 2.480 179.956 177.584 -0.180 0.000 1.181 178 A CA 1.584 53.484 52.037 -0.228 0.000 0.627 178 A CB -1.007 17.800 19.000 -0.323 0.000 0.818 178 A HN 0.407 nan 8.150 nan 0.000 0.445 179 C N -0.926 118.207 119.300 -0.279 0.000 2.429 179 C HA -0.027 4.434 4.460 0.002 0.000 0.277 179 C C 2.659 177.588 174.990 -0.102 0.000 1.262 179 C CA 0.956 59.812 59.018 -0.271 0.000 1.733 179 C CB -1.450 26.018 27.740 -0.453 0.000 2.010 179 C HN 0.629 nan 8.230 nan 0.000 0.483 180 L N -0.629 120.571 121.223 -0.039 0.000 2.017 180 L HA -0.185 4.156 4.340 0.002 0.000 0.208 180 L C 2.507 179.383 176.870 0.009 0.000 1.073 180 L CA 1.943 56.780 54.840 -0.006 0.000 0.745 180 L CB -0.869 41.174 42.059 -0.028 0.000 0.894 180 L HN 0.428 nan 8.230 nan 0.000 0.432 181 Y N 0.770 121.011 120.300 -0.098 0.000 2.165 181 Y HA -0.312 4.239 4.550 0.001 0.000 0.286 181 Y C 2.397 178.266 175.900 -0.051 0.000 1.155 181 Y CA 1.568 59.618 58.100 -0.084 0.000 1.164 181 Y CB -0.139 38.253 38.460 -0.113 0.000 0.978 181 Y HN 0.126 nan 8.280 nan 0.000 0.513 182 A N -0.321 122.548 122.820 0.082 0.000 2.119 182 A HA 0.192 4.513 4.320 0.002 0.000 0.217 182 A C 1.965 179.618 177.584 0.116 0.000 1.153 182 A CA 1.217 53.301 52.037 0.079 0.000 0.692 182 A CB -1.276 17.755 19.000 0.052 0.000 0.799 182 A HN 1.078 nan 8.150 nan 0.000 0.458 183 G N -1.381 107.452 108.800 0.056 0.000 2.144 183 G HA2 -0.164 3.797 3.960 0.002 0.000 0.218 183 G HA3 -0.164 3.797 3.960 0.002 0.000 0.218 183 G C 0.025 175.033 174.900 0.180 0.000 0.988 183 G CA 0.000 45.166 45.100 0.108 0.000 0.659 183 G HN 0.347 nan 8.290 nan 0.000 0.522 184 I N 1.043 121.656 120.570 0.072 0.000 2.588 184 I HA 0.104 4.275 4.170 0.002 0.000 0.283 184 I C 0.766 176.890 176.117 0.012 0.000 1.119 184 I CA -0.359 60.939 61.300 -0.003 0.000 1.419 184 I CB 0.806 38.704 38.000 -0.170 0.000 1.394 184 I HN 0.130 nan 8.210 nan 0.000 0.562 185 N N 6.843 125.557 118.700 0.024 0.000 2.895 185 N HA 0.141 4.882 4.740 0.002 0.000 0.277 185 N C -0.454 175.066 175.510 0.017 0.000 1.185 185 N CA -0.039 53.015 53.050 0.008 0.000 1.106 185 N CB -0.194 38.280 38.487 -0.021 0.000 1.422 185 N HN 0.565 nan 8.380 nan 0.000 0.521 186 I N 1.698 122.292 120.570 0.040 0.000 2.312 186 I HA 0.119 4.290 4.170 0.002 0.000 0.291 186 I C 0.896 177.073 176.117 0.101 0.000 1.031 186 I CA -0.105 61.233 61.300 0.064 0.000 1.293 186 I CB 0.718 38.733 38.000 0.024 0.000 1.403 186 I HN 0.413 nan 8.210 nan 0.000 0.484 187 S N 5.078 120.816 115.700 0.063 0.000 2.501 187 S HA 0.497 4.968 4.470 0.002 0.000 0.220 187 S C 0.713 175.361 174.600 0.080 0.000 0.997 187 S CA 0.164 58.403 58.200 0.065 0.000 0.919 187 S CB 0.227 63.440 63.200 0.022 0.000 0.778 187 S HN 0.950 nan 8.310 nan 0.000 0.523 188 G N 0.920 109.711 108.800 -0.015 0.000 2.324 188 G HA2 0.431 4.393 3.960 0.002 0.000 0.293 188 G HA3 0.431 4.393 3.960 0.002 0.000 0.293 188 G C -1.818 172.936 174.900 -0.243 0.000 1.297 188 G CA -0.547 44.491 45.100 -0.103 0.000 0.853 188 G HN 0.754 nan 8.290 nan 0.000 0.535 189 I N -1.949 118.510 120.570 -0.185 0.000 2.994 189 I HA 0.928 5.099 4.170 0.002 0.000 0.306 189 I C -1.141 175.013 176.117 0.061 0.000 1.195 189 I CA -1.340 59.928 61.300 -0.053 0.000 1.001 189 I CB 2.716 40.652 38.000 -0.107 0.000 1.244 189 I HN 0.945 nan 8.210 nan 0.000 0.437 190 N N 1.447 120.214 118.700 0.112 0.000 2.484 190 N HA 0.588 5.329 4.740 0.002 0.000 0.269 190 N C -0.752 174.777 175.510 0.032 0.000 1.237 190 N CA -0.834 52.240 53.050 0.040 0.000 0.838 190 N CB 1.678 40.103 38.487 -0.103 0.000 1.593 190 N HN 0.963 nan 8.380 nan 0.000 0.485 191 G N 0.276 108.936 108.800 -0.234 0.000 2.378 191 G HA2 0.272 4.233 3.960 0.002 0.000 0.255 191 G HA3 0.272 4.233 3.960 0.002 0.000 0.255 191 G C -0.312 174.248 174.900 -0.567 0.000 1.270 191 G CA -0.185 44.386 45.100 -0.882 0.000 0.876 191 G HN 0.531 nan 8.290 nan 0.000 0.521 192 E N 0.877 120.769 120.200 -0.513 0.000 2.330 192 E HA 0.201 4.552 4.350 0.002 0.000 0.256 192 E C 1.676 178.270 176.600 -0.010 0.000 1.146 192 E CA -0.779 55.527 56.400 -0.157 0.000 0.945 192 E CB 1.533 31.145 29.700 -0.147 0.000 1.182 192 E HN 0.119 nan 8.360 nan 0.000 0.480 193 V N 0.542 120.538 119.914 0.137 0.000 2.358 193 V HA -0.124 3.997 4.120 0.002 0.000 0.246 193 V C 1.573 177.795 176.094 0.214 0.000 1.047 193 V CA 1.209 63.626 62.300 0.195 0.000 1.035 193 V CB -0.238 31.664 31.823 0.130 0.000 0.658 193 V HN 0.543 nan 8.190 nan 0.000 0.452 194 M N 2.798 122.477 119.600 0.132 0.000 2.200 194 M HA 0.266 4.747 4.480 0.002 0.000 0.355 194 M C -2.402 173.895 176.300 -0.005 0.000 1.283 194 M CA -1.757 53.640 55.300 0.163 0.000 1.124 194 M CB 1.298 33.987 32.600 0.148 0.000 1.625 194 M HN -0.014 nan 8.290 nan 0.000 0.463 195 P HA 0.110 nan 4.420 nan 0.000 0.268 195 P C 0.444 177.832 177.300 0.147 0.000 1.204 195 P CA 0.901 63.857 63.100 -0.240 0.000 0.768 195 P CB 0.605 31.879 31.700 -0.710 0.000 0.842 196 G N 1.246 110.160 108.800 0.190 0.000 2.176 196 G HA2 -0.252 3.709 3.960 0.002 0.000 0.253 196 G HA3 -0.252 3.709 3.960 0.002 0.000 0.253 196 G C 0.082 174.995 174.900 0.021 0.000 0.979 196 G CA 0.018 45.223 45.100 0.175 0.000 0.641 196 G HN 0.702 nan 8.290 nan 0.000 0.530 197 Q N -0.581 119.094 119.800 -0.209 0.000 2.271 197 Q HA 0.612 4.953 4.340 0.002 0.000 0.258 197 Q C -0.760 174.904 176.000 -0.560 0.000 0.936 197 Q CA -0.946 54.682 55.803 -0.291 0.000 0.909 197 Q CB 0.945 29.554 28.738 -0.216 0.000 1.253 197 Q HN 0.349 nan 8.270 nan 0.000 0.440 198 W N 1.283 122.225 121.300 -0.597 0.000 3.040 198 W HA 0.490 5.150 4.660 0.001 0.000 0.344 198 W C -0.809 175.317 176.519 -0.656 0.000 1.201 198 W CA -0.551 56.446 57.345 -0.579 0.000 1.119 198 W CB 1.652 30.803 29.460 -0.514 0.000 1.478 198 W HN 0.539 nan 8.180 nan 0.000 0.586 199 E N 1.312 121.519 120.200 0.011 0.000 2.321 199 E HA 0.488 4.839 4.350 0.002 0.000 0.278 199 E C -1.747 174.985 176.600 0.219 0.000 0.902 199 E CA -0.704 55.707 56.400 0.018 0.000 0.758 199 E CB 1.702 31.367 29.700 -0.057 0.000 1.213 199 E HN 0.284 nan 8.360 nan 0.000 0.426 200 F N 0.733 120.780 119.950 0.161 0.000 2.577 200 F HA 0.639 5.167 4.527 0.002 0.000 0.318 200 F C -1.046 174.762 175.800 0.014 0.000 1.065 200 F CA -0.947 57.088 58.000 0.057 0.000 0.929 200 F CB 1.333 40.394 39.000 0.102 0.000 1.237 200 F HN 0.207 nan 8.300 nan 0.000 0.468 201 Q N 1.687 121.569 119.800 0.137 0.000 2.322 201 Q HA 0.604 4.945 4.340 0.002 0.000 0.265 201 Q C -1.162 174.920 176.000 0.136 0.000 0.985 201 Q CA -0.875 54.958 55.803 0.050 0.000 0.849 201 Q CB 2.403 31.151 28.738 0.018 0.000 1.274 201 Q HN 0.662 nan 8.270 nan 0.000 0.449 202 V N 2.933 122.906 119.914 0.099 0.000 2.353 202 V HA 0.457 4.578 4.120 0.002 0.000 0.264 202 V C 0.823 176.925 176.094 0.012 0.000 1.049 202 V CA -0.419 61.928 62.300 0.079 0.000 0.896 202 V CB 0.484 32.356 31.823 0.082 0.000 1.025 202 V HN 0.879 nan 8.190 nan 0.000 0.475 203 G N 6.574 115.370 108.800 -0.007 0.000 2.631 203 G HA2 0.312 4.273 3.960 0.002 0.000 0.271 203 G HA3 0.312 4.273 3.960 0.002 0.000 0.271 203 G C -2.570 172.265 174.900 -0.108 0.000 1.302 203 G CA -1.048 44.020 45.100 -0.053 0.000 1.002 203 G HN 0.572 nan 8.290 nan 0.000 0.519 204 P HA 0.216 nan 4.420 nan 0.000 0.266 204 P C -0.673 176.403 177.300 -0.373 0.000 1.215 204 P CA 0.208 63.127 63.100 -0.302 0.000 0.763 204 P CB 1.010 32.402 31.700 -0.514 0.000 0.806 205 S N 1.736 117.314 115.700 -0.202 0.000 2.538 205 S HA 0.429 4.900 4.470 0.002 0.000 0.288 205 S C -0.309 174.275 174.600 -0.026 0.000 1.108 205 S CA -0.814 57.304 58.200 -0.138 0.000 0.971 205 S CB 1.600 64.781 63.200 -0.031 0.000 1.041 205 S HN 0.393 nan 8.310 nan 0.000 0.483 206 V N 2.641 122.532 119.914 -0.038 0.000 2.530 206 V HA 0.778 4.899 4.120 0.002 0.000 0.282 206 V C 0.961 177.068 176.094 0.021 0.000 1.048 206 V CA 0.863 63.222 62.300 0.098 0.000 0.997 206 V CB -0.068 31.840 31.823 0.142 0.000 0.987 206 V HN 1.265 nan 8.190 nan 0.000 0.477 207 G N 5.074 113.874 108.800 -0.000 0.000 2.684 207 G HA2 -0.394 3.567 3.960 0.002 0.000 0.332 207 G HA3 -0.394 3.567 3.960 0.002 0.000 0.332 207 G C 0.669 175.026 174.900 -0.906 0.000 1.306 207 G CA 1.023 45.686 45.100 -0.728 0.000 1.002 207 G HN 1.403 nan 8.290 nan 0.000 0.545 208 I N 2.201 122.329 120.570 -0.737 0.000 2.530 208 I HA -0.099 4.072 4.170 0.002 0.000 0.257 208 I C 2.994 179.098 176.117 -0.021 0.000 1.179 208 I CA 2.558 63.707 61.300 -0.251 0.000 1.440 208 I CB -0.385 37.623 38.000 0.013 0.000 1.087 208 I HN 0.750 nan 8.210 nan 0.000 0.440 209 S N -1.829 113.848 115.700 -0.038 0.000 2.489 209 S HA -0.112 4.359 4.470 0.002 0.000 0.228 209 S C 2.149 176.783 174.600 0.058 0.000 0.995 209 S CA 1.032 59.266 58.200 0.056 0.000 0.934 209 S CB -0.662 62.564 63.200 0.042 0.000 0.771 209 S HN 0.491 nan 8.310 nan 0.000 0.522 210 S N 1.861 117.553 115.700 -0.013 0.000 2.343 210 S HA 0.025 4.496 4.470 0.002 0.000 0.219 210 S C 2.140 176.699 174.600 -0.069 0.000 1.033 210 S CA 1.562 59.740 58.200 -0.035 0.000 1.014 210 S CB -1.422 61.737 63.200 -0.068 0.000 0.915 210 S HN 0.717 nan 8.310 nan 0.000 0.435 211 G N 1.017 109.768 108.800 -0.082 0.000 2.442 211 G HA2 -0.225 3.736 3.960 0.002 0.000 0.219 211 G HA3 -0.225 3.736 3.960 0.002 0.000 0.219 211 G C 1.194 176.044 174.900 -0.084 0.000 1.141 211 G CA 1.246 46.209 45.100 -0.229 0.000 0.763 211 G HN 0.534 nan 8.290 nan 0.000 0.554 212 D N 0.165 120.701 120.400 0.227 0.000 2.117 212 D HA -0.061 4.580 4.640 0.002 0.000 0.198 212 D C 2.659 179.083 176.300 0.206 0.000 0.982 212 D CA 0.854 55.054 54.000 0.334 0.000 0.828 212 D CB -0.256 40.767 40.800 0.372 0.000 0.967 212 D HN 0.380 nan 8.370 nan 0.000 0.464 213 Q N -0.016 119.859 119.800 0.125 0.000 2.119 213 Q HA -0.065 4.276 4.340 0.002 0.000 0.201 213 Q C 2.305 178.271 176.000 -0.057 0.000 0.972 213 Q CA 0.613 56.415 55.803 -0.003 0.000 0.847 213 Q CB 0.196 28.956 28.738 0.037 0.000 0.903 213 Q HN 0.124 nan 8.270 nan 0.000 0.433 214 V N -0.641 119.227 119.914 -0.077 0.000 2.307 214 V HA -0.237 3.884 4.120 0.002 0.000 0.245 214 V C 1.571 177.573 176.094 -0.153 0.000 1.045 214 V CA 1.679 63.895 62.300 -0.140 0.000 1.024 214 V CB -0.545 31.091 31.823 -0.312 0.000 0.651 214 V HN 0.495 nan 8.190 nan 0.000 0.449 215 W N -0.449 120.757 121.300 -0.156 0.000 2.342 215 W HA -0.156 4.505 4.660 0.002 0.000 0.297 215 W C 2.377 178.864 176.519 -0.053 0.000 1.213 215 W CA 1.118 58.386 57.345 -0.127 0.000 1.251 215 W CB -0.426 28.951 29.460 -0.139 0.000 1.136 215 W HN 0.021 nan 8.180 nan 0.000 0.526 216 V N 0.137 120.123 119.914 0.120 0.000 2.453 216 V HA -0.222 3.899 4.120 0.002 0.000 0.247 216 V C 2.302 178.404 176.094 0.013 0.000 1.048 216 V CA 1.730 64.029 62.300 -0.002 0.000 1.049 216 V CB -1.351 30.255 31.823 -0.362 0.000 0.672 216 V HN 0.211 nan 8.190 nan 0.000 0.457 217 A N 0.181 122.970 122.820 -0.051 0.000 1.908 217 A HA -0.257 4.064 4.320 0.002 0.000 0.218 217 A C 2.374 180.025 177.584 0.111 0.000 1.181 217 A CA 1.979 53.992 52.037 -0.041 0.000 0.627 217 A CB -0.478 18.505 19.000 -0.027 0.000 0.818 217 A HN 0.509 nan 8.150 nan 0.000 0.445 218 R N -2.319 118.262 120.500 0.135 0.000 2.073 218 R HA -0.140 4.201 4.340 0.002 0.000 0.234 218 R C 2.188 178.580 176.300 0.154 0.000 1.134 218 R CA 1.659 57.834 56.100 0.125 0.000 0.952 218 R CB -0.578 29.700 30.300 -0.036 0.000 0.850 218 R HN 0.692 nan 8.270 nan 0.000 0.433 219 Y N 1.562 121.916 120.300 0.089 0.000 2.114 219 Y HA -0.248 4.303 4.550 0.002 0.000 0.282 219 Y C 1.971 177.932 175.900 0.101 0.000 1.165 219 Y CA 1.676 59.822 58.100 0.077 0.000 1.148 219 Y CB -0.183 38.319 38.460 0.070 0.000 0.972 219 Y HN -0.034 nan 8.280 nan 0.000 0.504 220 I N -0.804 119.902 120.570 0.226 0.000 2.252 220 I HA -0.275 3.896 4.170 0.002 0.000 0.245 220 I C 2.293 178.524 176.117 0.190 0.000 1.102 220 I CA 1.052 62.517 61.300 0.275 0.000 1.385 220 I CB -0.485 37.618 38.000 0.172 0.000 1.064 220 I HN 0.302 nan 8.210 nan 0.000 0.414 221 L N 1.084 122.359 121.223 0.087 0.000 1.989 221 L HA -0.263 4.078 4.340 0.002 0.000 0.211 221 L C 2.448 179.221 176.870 -0.162 0.000 1.071 221 L CA 2.048 56.777 54.840 -0.184 0.000 0.749 221 L CB -0.628 41.133 42.059 -0.498 0.000 0.890 221 L HN 0.217 nan 8.230 nan 0.000 0.431 222 E N -1.396 118.718 120.200 -0.144 0.000 2.208 222 E HA -0.171 4.180 4.350 0.002 0.000 0.193 222 E C 2.171 178.624 176.600 -0.245 0.000 0.988 222 E CA 0.350 56.646 56.400 -0.174 0.000 0.828 222 E CB 0.070 29.701 29.700 -0.116 0.000 0.763 222 E HN 0.349 nan 8.360 nan 0.000 0.478 223 R N 0.157 120.453 120.500 -0.341 0.000 2.115 223 R HA -0.066 4.275 4.340 0.002 0.000 0.230 223 R C 2.261 178.393 176.300 -0.279 0.000 1.111 223 R CA 0.781 56.607 56.100 -0.456 0.000 0.976 223 R CB -0.282 29.524 30.300 -0.824 0.000 0.870 223 R HN 0.357 nan 8.270 nan 0.000 0.445 224 I N 0.675 121.192 120.570 -0.088 0.000 2.286 224 I HA -0.222 3.949 4.170 0.002 0.000 0.245 224 I C 2.458 178.531 176.117 -0.074 0.000 1.104 224 I CA 1.626 62.925 61.300 -0.001 0.000 1.397 224 I CB -0.571 37.478 38.000 0.081 0.000 1.072 224 I HN 0.237 nan 8.210 nan 0.000 0.417 225 T N -1.546 112.939 114.554 -0.114 0.000 2.720 225 T HA -0.271 4.080 4.350 0.002 0.000 0.268 225 T C 1.711 176.344 174.700 -0.113 0.000 1.037 225 T CA 1.544 63.574 62.100 -0.116 0.000 1.144 225 T CB -0.546 68.239 68.868 -0.139 0.000 0.864 225 T HN 0.410 nan 8.240 nan 0.000 0.444 226 E N 0.946 121.061 120.200 -0.140 0.000 2.070 226 E HA -0.163 4.188 4.350 0.002 0.000 0.197 226 E C 2.180 178.710 176.600 -0.116 0.000 1.004 226 E CA 1.556 57.872 56.400 -0.140 0.000 0.805 226 E CB -0.372 29.216 29.700 -0.187 0.000 0.744 226 E HN 0.660 nan 8.360 nan 0.000 0.451 227 I N 0.675 121.176 120.570 -0.115 0.000 2.226 227 I HA -0.243 3.928 4.170 0.002 0.000 0.245 227 I C 2.362 178.444 176.117 -0.058 0.000 1.100 227 I CA 1.087 62.339 61.300 -0.081 0.000 1.374 227 I CB -0.219 37.748 38.000 -0.054 0.000 1.057 227 I HN 0.162 nan 8.210 nan 0.000 0.413 228 A N 0.240 123.025 122.820 -0.058 0.000 2.206 228 A HA 0.228 4.549 4.320 0.002 0.000 0.211 228 A C 1.849 179.404 177.584 -0.048 0.000 1.158 228 A CA 0.798 52.808 52.037 -0.046 0.000 0.761 228 A CB -0.737 18.234 19.000 -0.048 0.000 0.801 228 A HN 0.589 nan 8.150 nan 0.000 0.473 229 G N -1.559 107.206 108.800 -0.058 0.000 2.160 229 G HA2 -0.162 3.799 3.960 0.002 0.000 0.251 229 G HA3 -0.162 3.799 3.960 0.002 0.000 0.251 229 G C 0.075 174.940 174.900 -0.058 0.000 1.008 229 G CA 0.388 45.455 45.100 -0.055 0.000 0.724 229 G HN 0.837 nan 8.290 nan 0.000 0.514 230 V N -0.716 119.157 119.914 -0.069 0.000 2.960 230 V HA 0.760 4.881 4.120 0.002 0.000 0.315 230 V C 0.377 176.416 176.094 -0.092 0.000 1.087 230 V CA -0.840 61.416 62.300 -0.073 0.000 0.982 230 V CB 2.295 34.079 31.823 -0.065 0.000 1.039 230 V HN 0.237 nan 8.190 nan 0.000 0.437 231 V N 2.950 122.803 119.914 -0.101 0.000 2.581 231 V HA 0.570 4.691 4.120 0.002 0.000 0.303 231 V C -0.444 175.560 176.094 -0.150 0.000 1.041 231 V CA -0.549 61.680 62.300 -0.119 0.000 0.907 231 V CB 2.003 33.761 31.823 -0.108 0.000 0.994 231 V HN 0.659 nan 8.190 nan 0.000 0.442 232 V N 1.774 121.572 119.914 -0.194 0.000 2.547 232 V HA 0.785 4.906 4.120 0.002 0.000 0.299 232 V C 0.048 175.928 176.094 -0.357 0.000 1.040 232 V CA -0.519 61.601 62.300 -0.299 0.000 0.913 232 V CB 1.523 33.060 31.823 -0.476 0.000 0.992 232 V HN 0.937 nan 8.190 nan 0.000 0.449 233 T N 0.228 114.547 114.554 -0.391 0.000 2.912 233 T HA 0.701 5.052 4.350 0.002 0.000 0.288 233 T C -0.379 174.011 174.700 -0.516 0.000 1.030 233 T CA -0.285 61.608 62.100 -0.344 0.000 1.020 233 T CB 1.719 70.481 68.868 -0.176 0.000 1.056 233 T HN 0.389 nan 8.240 nan 0.000 0.480 234 F N -0.006 119.937 119.950 -0.013 0.000 2.708 234 F HA 0.265 4.793 4.527 0.002 0.000 0.300 234 F C 1.142 176.928 175.800 -0.024 0.000 1.118 234 F CA -0.916 57.074 58.000 -0.016 0.000 1.307 234 F CB 0.403 39.380 39.000 -0.039 0.000 0.986 234 F HN 0.593 nan 8.300 nan 0.000 0.522 235 D N 3.540 123.982 120.400 0.070 0.000 2.425 235 D HA 0.003 4.644 4.640 0.002 0.000 0.247 235 D C -1.500 174.818 176.300 0.030 0.000 1.147 235 D CA -1.216 52.810 54.000 0.044 0.000 0.879 235 D CB 1.686 42.486 40.800 0.000 0.000 1.179 235 D HN 0.041 nan 8.370 nan 0.000 0.456 236 P HA -0.074 nan 4.420 nan 0.000 0.223 236 P C 0.142 177.458 177.300 0.027 0.000 1.151 236 P CA 0.973 64.097 63.100 0.040 0.000 0.787 236 P CB 0.328 32.060 31.700 0.054 0.000 0.788 237 K N -0.023 120.388 120.400 0.019 0.000 3.050 237 K HA 0.249 4.570 4.320 0.002 0.000 0.185 237 K C -2.100 174.494 176.600 -0.010 0.000 1.147 237 K CA -1.640 54.657 56.287 0.015 0.000 0.916 237 K CB 0.552 33.078 32.500 0.044 0.000 1.119 237 K HN -0.193 nan 8.250 nan 0.000 0.605 238 P HA -0.064 nan 4.420 nan 0.000 0.219 238 P C 0.035 177.259 177.300 -0.126 0.000 1.150 238 P CA 0.694 63.725 63.100 -0.114 0.000 0.814 238 P CB 0.304 31.883 31.700 -0.201 0.000 0.787 239 I N 0.912 121.413 120.570 -0.114 0.000 2.406 239 I HA 0.358 4.529 4.170 0.002 0.000 0.290 239 I C -2.544 173.654 176.117 0.134 0.000 0.999 239 I CA -3.622 57.649 61.300 -0.048 0.000 1.124 239 I CB 1.061 38.917 38.000 -0.240 0.000 1.289 239 I HN -0.212 nan 8.210 nan 0.000 0.441 240 P HA 0.495 nan 4.420 nan 0.000 0.274 240 P C 0.433 177.909 177.300 0.293 0.000 1.237 240 P CA 0.406 63.627 63.100 0.201 0.000 0.793 240 P CB 0.935 32.740 31.700 0.175 0.000 0.977 241 G N 1.444 110.367 108.800 0.204 0.000 2.445 241 G HA2 -0.181 3.780 3.960 0.002 0.000 0.212 241 G HA3 -0.181 3.780 3.960 0.002 0.000 0.212 241 G C -0.707 174.221 174.900 0.047 0.000 1.217 241 G CA -0.108 45.082 45.100 0.151 0.000 1.002 241 G HN 0.570 nan 8.290 nan 0.000 0.574 242 D N 1.104 121.386 120.400 -0.197 0.000 2.845 242 D HA 0.485 5.126 4.640 0.002 0.000 0.235 242 D C -0.730 175.063 176.300 -0.845 0.000 1.158 242 D CA -0.011 53.776 54.000 -0.356 0.000 0.990 242 D CB -0.495 40.093 40.800 -0.353 0.000 1.094 242 D HN 0.435 nan 8.370 nan 0.000 0.486 243 W N 0.745 121.862 121.300 -0.304 0.000 3.129 243 W HA 0.348 5.009 4.660 0.001 0.000 0.333 243 W C 0.021 176.274 176.519 -0.443 0.000 1.141 243 W CA -1.236 55.972 57.345 -0.230 0.000 1.224 243 W CB 0.710 30.172 29.460 0.002 0.000 1.393 243 W HN -0.199 nan 8.180 nan 0.000 0.499 244 N N 0.966 119.631 118.700 -0.059 0.000 2.395 244 N HA 0.302 5.043 4.740 0.002 0.000 0.246 244 N C 0.511 176.020 175.510 -0.003 0.000 1.246 244 N CA 0.660 53.678 53.050 -0.053 0.000 0.879 244 N CB 0.597 39.118 38.487 0.056 0.000 1.098 244 N HN 0.622 nan 8.380 nan 0.000 0.444 245 G N -0.735 108.073 108.800 0.014 0.000 2.532 245 G HA2 0.645 4.606 3.960 0.002 0.000 0.291 245 G HA3 0.645 4.606 3.960 0.002 0.000 0.291 245 G C -1.173 173.736 174.900 0.016 0.000 1.349 245 G CA -0.406 44.708 45.100 0.023 0.000 1.038 245 G HN 0.644 nan 8.290 nan 0.000 0.518 246 A N -0.928 121.898 122.820 0.009 0.000 2.335 246 A HA 0.806 5.127 4.320 0.002 0.000 0.304 246 A C 0.236 177.819 177.584 -0.002 0.000 1.118 246 A CA 0.077 52.106 52.037 -0.014 0.000 0.757 246 A CB 1.344 20.330 19.000 -0.024 0.000 1.188 246 A HN 1.353 nan 8.150 nan 0.000 0.460 247 G N 0.065 108.838 108.800 -0.046 0.000 2.597 247 G HA2 0.669 4.630 3.960 0.002 0.000 0.317 247 G HA3 0.669 4.630 3.960 0.002 0.000 0.317 247 G C -0.200 174.601 174.900 -0.166 0.000 1.230 247 G CA -0.081 44.989 45.100 -0.050 0.000 0.996 247 G HN 1.670 nan 8.290 nan 0.000 0.490 248 A N 0.436 123.180 122.820 -0.127 0.000 3.105 248 A HA 0.517 4.838 4.320 0.002 0.000 0.336 248 A C -0.049 177.489 177.584 -0.076 0.000 1.042 248 A CA -0.579 51.349 52.037 -0.181 0.000 0.851 248 A CB -0.651 18.224 19.000 -0.207 0.000 1.068 248 A HN 0.760 nan 8.150 nan 0.000 0.477 249 H N 0.718 119.755 119.070 -0.056 0.000 3.001 249 H HA 0.155 4.712 4.556 0.002 0.000 0.334 249 H C 0.018 175.336 175.328 -0.017 0.000 1.034 249 H CA 0.539 56.581 56.048 -0.009 0.000 1.420 249 H CB 0.611 30.395 29.762 0.038 0.000 1.405 249 H HN 0.373 nan 8.280 nan 0.000 0.593 250 T N 4.840 119.477 114.554 0.138 0.000 2.788 250 T HA 0.128 4.479 4.350 0.002 0.000 0.296 250 T C 0.197 174.987 174.700 0.150 0.000 1.009 250 T CA -0.968 61.200 62.100 0.114 0.000 0.949 250 T CB 0.187 69.096 68.868 0.068 0.000 0.946 250 T HN 0.542 nan 8.240 nan 0.000 0.453 251 N N 2.836 121.618 118.700 0.137 0.000 2.518 251 N HA 0.361 5.102 4.740 0.002 0.000 0.283 251 N C -1.112 174.450 175.510 0.087 0.000 1.119 251 N CA -0.260 52.851 53.050 0.101 0.000 0.983 251 N CB 1.726 40.208 38.487 -0.009 0.000 1.139 251 N HN 0.669 nan 8.380 nan 0.000 0.465 252 Y N 0.277 120.440 120.300 -0.230 0.000 2.513 252 Y HA 0.356 4.907 4.550 0.002 0.000 0.340 252 Y C -1.136 174.591 175.900 -0.289 0.000 1.055 252 Y CA -0.603 57.279 58.100 -0.363 0.000 1.020 252 Y CB 1.413 39.566 38.460 -0.511 0.000 1.301 252 Y HN 0.617 nan 8.280 nan 0.000 0.453 253 S N 2.458 117.657 115.700 -0.836 0.000 2.537 253 S HA 0.664 5.135 4.470 0.002 0.000 0.271 253 S C -1.003 173.109 174.600 -0.814 0.000 1.148 253 S CA -0.474 57.331 58.200 -0.658 0.000 0.868 253 S CB 1.444 64.501 63.200 -0.238 0.000 1.115 253 S HN 0.895 nan 8.310 nan 0.000 0.461 254 T N -0.680 113.518 114.554 -0.595 0.000 2.948 254 T HA 0.580 4.931 4.350 0.002 0.000 0.285 254 T C 0.975 175.446 174.700 -0.382 0.000 1.019 254 T CA -0.374 61.472 62.100 -0.423 0.000 1.013 254 T CB 1.319 70.054 68.868 -0.222 0.000 1.117 254 T HN 0.680 nan 8.240 nan 0.000 0.533 255 E N 1.176 121.184 120.200 -0.320 0.000 2.065 255 E HA -0.216 4.135 4.350 0.002 0.000 0.201 255 E C 2.181 178.669 176.600 -0.187 0.000 1.016 255 E CA 2.527 58.765 56.400 -0.270 0.000 0.818 255 E CB -0.727 28.877 29.700 -0.160 0.000 0.749 255 E HN 0.767 nan 8.360 nan 0.000 0.453 256 S N -1.013 114.612 115.700 -0.125 0.000 2.489 256 S HA -0.053 4.418 4.470 0.002 0.000 0.228 256 S C 2.011 176.572 174.600 -0.066 0.000 0.995 256 S CA 0.954 59.110 58.200 -0.075 0.000 0.934 256 S CB -0.209 62.967 63.200 -0.039 0.000 0.771 256 S HN 0.238 nan 8.310 nan 0.000 0.522 257 M N 1.362 120.906 119.600 -0.094 0.000 2.349 257 M HA 0.093 4.575 4.480 0.002 0.000 0.266 257 M C 1.990 178.255 176.300 -0.058 0.000 1.076 257 M CA 0.919 56.189 55.300 -0.050 0.000 1.126 257 M CB -0.088 32.485 32.600 -0.045 0.000 1.392 257 M HN 0.352 nan 8.290 nan 0.000 0.440 258 R N -0.310 120.110 120.500 -0.133 0.000 2.317 258 R HA 0.221 4.562 4.340 0.002 0.000 0.208 258 R C 0.587 176.838 176.300 -0.082 0.000 0.914 258 R CA 0.090 56.117 56.100 -0.122 0.000 1.060 258 R CB 0.061 30.218 30.300 -0.239 0.000 1.015 258 R HN 0.175 nan 8.270 nan 0.000 0.498 259 K N 1.320 121.678 120.400 -0.070 0.000 2.177 259 K HA 0.124 4.445 4.320 0.002 0.000 0.238 259 K C -0.382 176.209 176.600 -0.014 0.000 1.015 259 K CA -0.790 55.472 56.287 -0.042 0.000 0.922 259 K CB 1.018 33.490 32.500 -0.047 0.000 1.127 259 K HN -0.250 nan 8.250 nan 0.000 0.469 260 E N 0.060 120.257 120.200 -0.005 0.000 2.608 260 E HA -0.000 4.351 4.350 0.002 0.000 0.259 260 E C 0.227 176.838 176.600 0.017 0.000 0.951 260 E CA 1.778 58.182 56.400 0.008 0.000 0.945 260 E CB 0.088 29.792 29.700 0.007 0.000 0.916 260 E HN 0.707 nan 8.360 nan 0.000 0.477 261 G N 2.993 111.814 108.800 0.035 0.000 2.249 261 G HA2 -0.292 3.669 3.960 0.002 0.000 0.273 261 G HA3 -0.292 3.669 3.960 0.002 0.000 0.273 261 G C 0.986 175.922 174.900 0.061 0.000 1.036 261 G CA 0.640 45.772 45.100 0.054 0.000 0.824 261 G HN 0.771 nan 8.290 nan 0.000 0.504 262 G N -0.512 108.325 108.800 0.062 0.000 2.432 262 G HA2 -0.175 3.786 3.960 0.002 0.000 0.219 262 G HA3 -0.175 3.786 3.960 0.002 0.000 0.219 262 G C 1.367 176.344 174.900 0.128 0.000 1.135 262 G CA 1.519 46.657 45.100 0.062 0.000 0.767 262 G HN 0.576 nan 8.290 nan 0.000 0.550 263 Y N 1.827 122.124 120.300 -0.005 0.000 2.228 263 Y HA -0.149 4.402 4.550 0.002 0.000 0.285 263 Y C 2.621 178.511 175.900 -0.017 0.000 1.178 263 Y CA 1.455 59.553 58.100 -0.003 0.000 1.202 263 Y CB -0.026 38.441 38.460 0.012 0.000 0.974 263 Y HN 0.218 nan 8.280 nan 0.000 0.527 264 E N -0.720 119.476 120.200 -0.006 0.000 2.072 264 E HA -0.116 4.235 4.350 0.002 0.000 0.190 264 E C 2.491 179.037 176.600 -0.090 0.000 0.982 264 E CA 1.337 57.677 56.400 -0.101 0.000 0.803 264 E CB -0.635 29.039 29.700 -0.044 0.000 0.755 264 E HN 0.387 nan 8.360 nan 0.000 0.453 265 V N 1.673 121.569 119.914 -0.030 0.000 2.343 265 V HA -0.239 3.882 4.120 0.002 0.000 0.247 265 V C 2.472 178.550 176.094 -0.026 0.000 1.051 265 V CA 1.348 63.639 62.300 -0.016 0.000 1.036 265 V CB -0.599 31.231 31.823 0.013 0.000 0.654 265 V HN 0.154 nan 8.190 nan 0.000 0.451 266 I N 0.066 120.632 120.570 -0.007 0.000 2.087 266 I HA -0.347 3.824 4.170 0.002 0.000 0.240 266 I C 2.658 178.579 176.117 -0.326 0.000 1.054 266 I CA 2.055 63.325 61.300 -0.050 0.000 1.311 266 I CB -0.486 37.585 38.000 0.117 0.000 1.024 266 I HN 0.279 nan 8.210 nan 0.000 0.402 267 K N 0.690 120.851 120.400 -0.398 0.000 2.103 267 K HA -0.184 4.137 4.320 0.002 0.000 0.207 267 K C 2.221 178.612 176.600 -0.349 0.000 1.048 267 K CA 1.563 57.544 56.287 -0.510 0.000 0.930 267 K CB -0.340 31.923 32.500 -0.396 0.000 0.716 267 K HN 0.381 nan 8.250 nan 0.000 0.444 268 A N 1.661 124.354 122.820 -0.212 0.000 1.877 268 A HA -0.108 4.213 4.320 0.002 0.000 0.216 268 A C 2.424 179.940 177.584 -0.114 0.000 1.186 268 A CA 1.800 53.761 52.037 -0.128 0.000 0.620 268 A CB -0.730 18.227 19.000 -0.071 0.000 0.822 268 A HN 0.329 nan 8.150 nan 0.000 0.443 269 A N 0.067 122.824 122.820 -0.105 0.000 1.877 269 A HA -0.115 4.206 4.320 0.002 0.000 0.216 269 A C 2.118 179.596 177.584 -0.177 0.000 1.186 269 A CA 1.580 53.595 52.037 -0.036 0.000 0.620 269 A CB -0.704 18.366 19.000 0.118 0.000 0.822 269 A HN 0.495 nan 8.150 nan 0.000 0.443 270 I N -0.665 119.633 120.570 -0.453 0.000 2.151 270 I HA -0.292 3.879 4.170 0.002 0.000 0.243 270 I C 2.567 178.494 176.117 -0.317 0.000 1.080 270 I CA 1.859 62.853 61.300 -0.510 0.000 1.339 270 I CB -0.339 37.097 38.000 -0.939 0.000 1.039 270 I HN 0.328 nan 8.210 nan 0.000 0.409 271 E N 1.414 121.454 120.200 -0.266 0.000 2.085 271 E HA -0.223 4.128 4.350 0.002 0.000 0.194 271 E C 2.068 178.592 176.600 -0.126 0.000 0.994 271 E CA 1.552 57.855 56.400 -0.163 0.000 0.801 271 E CB -0.048 29.592 29.700 -0.099 0.000 0.743 271 E HN 0.346 nan 8.360 nan 0.000 0.453 272 K N -0.128 120.244 120.400 -0.046 0.000 2.057 272 K HA -0.108 4.213 4.320 0.002 0.000 0.207 272 K C 2.360 178.918 176.600 -0.070 0.000 1.049 272 K CA 1.227 57.580 56.287 0.110 0.000 0.931 272 K CB -0.341 32.309 32.500 0.249 0.000 0.714 272 K HN 0.198 nan 8.250 nan 0.000 0.440 273 L N 1.506 122.622 121.223 -0.178 0.000 2.042 273 L HA -0.219 4.122 4.340 0.002 0.000 0.210 273 L C 2.716 179.227 176.870 -0.598 0.000 1.076 273 L CA 1.381 56.031 54.840 -0.317 0.000 0.749 273 L CB -0.464 41.547 42.059 -0.081 0.000 0.893 273 L HN 0.216 nan 8.230 nan 0.000 0.432 274 K N 0.573 120.412 120.400 -0.934 0.000 2.074 274 K HA -0.209 4.112 4.320 0.002 0.000 0.209 274 K C 2.062 178.332 176.600 -0.549 0.000 1.048 274 K CA 1.470 56.979 56.287 -1.296 0.000 0.926 274 K CB -0.112 31.851 32.500 -0.895 0.000 0.713 274 K HN 0.271 nan 8.250 nan 0.000 0.444 275 L N 0.003 121.046 121.223 -0.300 0.000 2.217 275 L HA -0.073 4.268 4.340 0.002 0.000 0.211 275 L C 1.662 178.429 176.870 -0.172 0.000 1.107 275 L CA 0.872 55.640 54.840 -0.120 0.000 0.783 275 L CB -0.100 42.023 42.059 0.107 0.000 0.919 275 L HN 0.070 nan 8.230 nan 0.000 0.442 276 R N -1.317 118.991 120.500 -0.320 0.000 2.609 276 R HA 0.064 4.405 4.340 0.002 0.000 0.326 276 R C 1.452 177.576 176.300 -0.293 0.000 1.090 276 R CA -0.151 55.730 56.100 -0.364 0.000 1.072 276 R CB -0.111 29.847 30.300 -0.571 0.000 1.330 276 R HN 0.325 nan 8.270 nan 0.000 0.572 277 H N 1.712 120.614 119.070 -0.280 0.000 2.290 277 H HA -0.154 4.403 4.556 0.002 0.000 0.298 277 H C 1.513 176.789 175.328 -0.087 0.000 1.087 277 H CA 1.857 57.818 56.048 -0.144 0.000 1.291 277 H CB 0.540 30.295 29.762 -0.011 0.000 1.369 277 H HN -0.025 nan 8.280 nan 0.000 0.492 278 K N 0.539 120.933 120.400 -0.011 0.000 2.044 278 K HA -0.159 4.162 4.320 0.002 0.000 0.210 278 K C 2.302 178.833 176.600 -0.114 0.000 1.049 278 K CA 2.142 58.405 56.287 -0.040 0.000 0.927 278 K CB -0.040 32.469 32.500 0.015 0.000 0.713 278 K HN 0.564 nan 8.250 nan 0.000 0.443 279 E N -1.024 119.113 120.200 -0.104 0.000 2.216 279 E HA -0.162 4.189 4.350 0.002 0.000 0.192 279 E C 1.841 178.371 176.600 -0.116 0.000 0.988 279 E CA 1.076 57.423 56.400 -0.089 0.000 0.834 279 E CB -0.476 29.175 29.700 -0.080 0.000 0.772 279 E HN 0.563 nan 8.360 nan 0.000 0.479 280 H N 0.896 119.732 119.070 -0.391 0.000 2.276 280 H HA -0.049 4.508 4.556 0.002 0.000 0.301 280 H C 2.222 177.072 175.328 -0.797 0.000 1.073 280 H CA 1.102 56.750 56.048 -0.666 0.000 1.311 280 H CB 0.144 29.410 29.762 -0.828 0.000 1.379 280 H HN 0.061 nan 8.280 nan 0.000 0.494 281 I N 1.362 121.611 120.570 -0.535 0.000 2.147 281 I HA -0.318 3.853 4.170 0.002 0.000 0.245 281 I C 2.774 178.822 176.117 -0.115 0.000 1.059 281 I CA 1.407 62.524 61.300 -0.306 0.000 1.320 281 I CB -1.435 36.402 38.000 -0.272 0.000 1.021 281 I HN 0.236 nan 8.210 nan 0.000 0.415 282 A N -0.047 122.708 122.820 -0.110 0.000 2.070 282 A HA 0.021 4.342 4.320 0.002 0.000 0.220 282 A C 2.142 179.726 177.584 -0.001 0.000 1.159 282 A CA 1.762 53.776 52.037 -0.039 0.000 0.656 282 A CB -0.527 18.448 19.000 -0.042 0.000 0.800 282 A HN 0.465 nan 8.150 nan 0.000 0.453 283 A N -2.880 119.939 122.820 -0.003 0.000 2.503 283 A HA 0.446 4.767 4.320 0.002 0.000 0.263 283 A C 0.928 178.657 177.584 0.242 0.000 1.258 283 A CA -0.277 51.804 52.037 0.072 0.000 0.936 283 A CB -0.230 18.779 19.000 0.015 0.000 1.070 283 A HN 0.560 nan 8.150 nan 0.000 0.522 284 Y N 0.377 120.664 120.300 -0.021 0.000 2.524 284 Y HA 0.375 4.926 4.550 0.002 0.000 0.266 284 Y C 1.147 177.047 175.900 0.000 0.000 1.180 284 Y CA 0.170 58.264 58.100 -0.010 0.000 1.244 284 Y CB 0.518 38.983 38.460 0.009 0.000 1.125 284 Y HN 0.493 nan 8.280 nan 0.000 0.524 285 G N 1.903 110.779 108.800 0.127 0.000 2.885 285 G HA2 -0.147 3.814 3.960 0.002 0.000 0.685 285 G HA3 -0.147 3.814 3.960 0.002 0.000 0.685 285 G C -0.957 173.989 174.900 0.076 0.000 1.216 285 G CA -1.009 44.134 45.100 0.071 0.000 0.790 285 G HN 0.258 nan 8.290 nan 0.000 0.631 286 E N 0.899 121.137 120.200 0.063 0.000 2.343 286 E HA 0.566 4.917 4.350 0.002 0.000 0.269 286 E C 1.192 177.827 176.600 0.058 0.000 1.047 286 E CA -0.173 56.263 56.400 0.059 0.000 0.874 286 E CB 1.519 31.250 29.700 0.053 0.000 1.033 286 E HN 2.404 nan 8.360 nan 0.000 0.409 287 G N 2.655 111.489 108.800 0.056 0.000 2.176 287 G HA2 -0.396 3.565 3.960 0.002 0.000 0.253 287 G HA3 -0.396 3.565 3.960 0.002 0.000 0.253 287 G C 0.714 175.652 174.900 0.063 0.000 0.979 287 G CA 0.437 45.570 45.100 0.056 0.000 0.641 287 G HN 0.769 nan 8.290 nan 0.000 0.530 288 N N 0.307 119.050 118.700 0.071 0.000 2.364 288 N HA -0.089 4.652 4.740 0.002 0.000 0.183 288 N C 1.945 177.505 175.510 0.083 0.000 1.022 288 N CA 1.420 54.521 53.050 0.084 0.000 0.883 288 N CB -0.036 38.513 38.487 0.102 0.000 0.965 288 N HN 0.663 nan 8.380 nan 0.000 0.438 289 E N 0.415 120.660 120.200 0.074 0.000 2.204 289 E HA -0.159 4.192 4.350 0.002 0.000 0.195 289 E C 1.548 178.192 176.600 0.073 0.000 0.990 289 E CA 0.904 57.347 56.400 0.072 0.000 0.821 289 E CB -0.049 29.688 29.700 0.062 0.000 0.750 289 E HN 0.369 nan 8.360 nan 0.000 0.477 290 R N 0.126 120.669 120.500 0.071 0.000 2.200 290 R HA 0.132 4.473 4.340 0.002 0.000 0.208 290 R C 2.293 178.643 176.300 0.083 0.000 1.033 290 R CA 0.845 56.989 56.100 0.073 0.000 1.000 290 R CB -0.052 30.287 30.300 0.065 0.000 0.906 290 R HN 0.086 nan 8.270 nan 0.000 0.462 291 R N 0.930 121.481 120.500 0.085 0.000 2.064 291 R HA 0.094 4.435 4.340 0.002 0.000 0.221 291 R C 0.334 176.700 176.300 0.109 0.000 1.136 291 R CA 0.510 56.667 56.100 0.095 0.000 0.980 291 R CB 0.126 30.480 30.300 0.089 0.000 0.876 291 R HN 0.044 nan 8.270 nan 0.000 0.437 292 L N 2.827 124.113 121.223 0.105 0.000 2.404 292 L HA 0.158 4.499 4.340 0.002 0.000 0.277 292 L C 0.490 177.415 176.870 0.092 0.000 1.184 292 L CA -0.167 54.736 54.840 0.106 0.000 1.013 292 L CB 1.164 43.295 42.059 0.119 0.000 1.318 292 L HN 0.451 nan 8.230 nan 0.000 0.435 293 T N -3.555 111.050 114.554 0.086 0.000 2.975 293 T HA 0.269 4.620 4.350 0.002 0.000 0.257 293 T C 1.320 176.043 174.700 0.038 0.000 1.003 293 T CA 0.429 62.570 62.100 0.068 0.000 0.932 293 T CB 1.048 69.966 68.868 0.085 0.000 1.087 293 T HN 0.627 nan 8.240 nan 0.000 0.512 294 G N 1.585 110.404 108.800 0.031 0.000 2.254 294 G HA2 -0.208 3.753 3.960 0.002 0.000 0.225 294 G HA3 -0.208 3.753 3.960 0.002 0.000 0.225 294 G C 0.271 175.151 174.900 -0.034 0.000 1.003 294 G CA -0.131 44.968 45.100 -0.002 0.000 0.622 294 G HN 0.680 nan 8.290 nan 0.000 0.507 295 R N -0.548 119.923 120.500 -0.049 0.000 2.606 295 R HA 0.599 4.940 4.340 0.002 0.000 0.249 295 R C 0.790 177.035 176.300 -0.091 0.000 1.127 295 R CA -0.418 55.578 56.100 -0.173 0.000 1.133 295 R CB 0.196 30.293 30.300 -0.339 0.000 1.243 295 R HN 0.395 nan 8.270 nan 0.000 0.558 296 H N 1.306 120.372 119.070 -0.006 0.000 2.655 296 H HA -0.173 4.384 4.556 0.002 0.000 0.313 296 H C -0.658 174.681 175.328 0.017 0.000 1.141 296 H CA 1.162 57.212 56.048 0.004 0.000 1.138 296 H CB -1.625 28.152 29.762 0.025 0.000 1.446 296 H HN 0.831 nan 8.280 nan 0.000 0.415 297 E N -1.778 118.458 120.200 0.059 0.000 2.513 297 E HA -0.188 4.163 4.350 0.002 0.000 0.257 297 E C 0.261 176.898 176.600 0.061 0.000 1.098 297 E CA 0.980 57.406 56.400 0.043 0.000 0.752 297 E CB -1.339 28.390 29.700 0.049 0.000 1.324 297 E HN 0.778 nan 8.360 nan 0.000 0.403 298 T N -3.216 111.372 114.554 0.058 0.000 2.930 298 T HA 0.788 5.139 4.350 0.002 0.000 0.290 298 T C -0.085 174.631 174.700 0.027 0.000 1.052 298 T CA -0.424 61.712 62.100 0.060 0.000 1.017 298 T CB 2.334 71.259 68.868 0.095 0.000 1.137 298 T HN 0.359 nan 8.240 nan 0.000 0.511 299 A N 1.036 123.873 122.820 0.027 0.000 2.303 299 A HA 0.612 4.933 4.320 0.002 0.000 0.317 299 A C -0.054 177.557 177.584 0.044 0.000 1.149 299 A CA -0.698 51.345 52.037 0.011 0.000 0.822 299 A CB 0.349 19.335 19.000 -0.023 0.000 1.131 299 A HN 1.023 nan 8.150 nan 0.000 0.493 300 D N 1.153 121.573 120.400 0.033 0.000 2.488 300 D HA 0.099 4.740 4.640 0.002 0.000 0.238 300 D C 1.206 177.562 176.300 0.095 0.000 1.138 300 D CA 0.196 54.228 54.000 0.053 0.000 0.873 300 D CB 0.238 41.057 40.800 0.031 0.000 1.183 300 D HN 0.380 nan 8.370 nan 0.000 0.458 301 I N 2.068 122.712 120.570 0.123 0.000 2.335 301 I HA -0.254 3.917 4.170 0.002 0.000 0.251 301 I C 1.696 177.970 176.117 0.263 0.000 1.129 301 I CA 0.926 62.339 61.300 0.190 0.000 1.402 301 I CB -0.519 37.565 38.000 0.140 0.000 1.069 301 I HN 0.382 nan 8.210 nan 0.000 0.424 302 N N 0.603 119.391 118.700 0.147 0.000 2.376 302 N HA -0.021 4.720 4.740 0.002 0.000 0.177 302 N C 1.092 176.618 175.510 0.027 0.000 1.024 302 N CA 1.278 54.397 53.050 0.114 0.000 0.893 302 N CB -0.239 38.290 38.487 0.071 0.000 0.980 302 N HN 0.565 nan 8.380 nan 0.000 0.439 303 T N -1.797 112.750 114.554 -0.011 0.000 2.902 303 T HA 0.451 4.802 4.350 0.002 0.000 0.280 303 T C -0.414 174.156 174.700 -0.216 0.000 0.992 303 T CA -0.754 61.300 62.100 -0.077 0.000 1.015 303 T CB 1.486 70.332 68.868 -0.036 0.000 1.044 303 T HN 0.024 nan 8.240 nan 0.000 0.520 304 F N 1.664 121.408 119.950 -0.343 0.000 2.495 304 F HA 0.625 5.153 4.527 0.002 0.000 0.327 304 F C -0.287 175.473 175.800 -0.066 0.000 1.103 304 F CA -0.242 57.587 58.000 -0.285 0.000 0.949 304 F CB 1.724 40.522 39.000 -0.336 0.000 1.142 304 F HN 1.031 nan 8.300 nan 0.000 0.457 305 S N 5.375 120.784 115.700 -0.484 0.000 2.607 305 S HA 0.711 5.183 4.470 0.002 0.000 0.273 305 S C -1.607 172.861 174.600 -0.220 0.000 1.148 305 S CA -0.848 57.237 58.200 -0.191 0.000 0.833 305 S CB 2.144 65.269 63.200 -0.125 0.000 1.130 305 S HN 1.009 nan 8.310 nan 0.000 0.470 306 W N 0.067 121.267 121.300 -0.166 0.000 3.075 306 W HA 0.807 5.468 4.660 0.001 0.000 0.334 306 W C -0.684 175.809 176.519 -0.043 0.000 1.243 306 W CA -0.777 56.501 57.345 -0.113 0.000 1.170 306 W CB 0.953 30.389 29.460 -0.040 0.000 1.452 306 W HN 1.356 nan 8.180 nan 0.000 0.572 307 G N -0.268 108.580 108.800 0.078 0.000 2.451 307 G HA2 0.399 4.360 3.960 0.002 0.000 0.292 307 G HA3 0.399 4.360 3.960 0.002 0.000 0.292 307 G C -1.095 173.856 174.900 0.086 0.000 1.427 307 G CA -0.259 44.763 45.100 -0.130 0.000 0.792 307 G HN 0.479 nan 8.290 nan 0.000 0.498 308 V N 0.581 120.512 119.914 0.028 0.000 2.300 308 V HA 0.299 4.420 4.120 0.002 0.000 0.233 308 V C 2.477 178.606 176.094 0.059 0.000 1.052 308 V CA 2.112 64.465 62.300 0.089 0.000 1.026 308 V CB -0.334 31.532 31.823 0.071 0.000 0.661 308 V HN 1.213 nan 8.190 nan 0.000 0.470 309 A N 0.826 123.659 122.820 0.022 0.000 2.988 309 A HA 0.297 4.618 4.320 0.002 0.000 0.288 309 A C 0.364 177.954 177.584 0.009 0.000 1.385 309 A CA -0.071 51.978 52.037 0.020 0.000 1.001 309 A CB -0.876 18.129 19.000 0.009 0.000 1.071 309 A HN 0.441 nan 8.150 nan 0.000 0.608 310 N N 0.552 119.259 118.700 0.011 0.000 2.500 310 N HA 0.203 4.944 4.740 0.002 0.000 0.236 310 N C 0.658 176.160 175.510 -0.012 0.000 1.022 310 N CA -0.295 52.747 53.050 -0.012 0.000 0.935 310 N CB 0.445 38.913 38.487 -0.032 0.000 1.147 310 N HN 0.340 nan 8.380 nan 0.000 0.512 311 R N 1.644 122.132 120.500 -0.020 0.000 2.323 311 R HA 0.109 4.450 4.340 0.002 0.000 0.198 311 R C 1.220 177.503 176.300 -0.029 0.000 0.988 311 R CA 0.486 56.571 56.100 -0.024 0.000 1.041 311 R CB 0.318 30.607 30.300 -0.018 0.000 0.926 311 R HN 0.520 nan 8.270 nan 0.000 0.476 312 G N -0.224 108.555 108.800 -0.035 0.000 3.088 312 G HA2 0.208 4.169 3.960 0.002 0.000 0.217 312 G HA3 0.208 4.169 3.960 0.002 0.000 0.217 312 G C 0.231 175.103 174.900 -0.046 0.000 1.159 312 G CA -0.022 45.055 45.100 -0.039 0.000 0.760 312 G HN 0.253 nan 8.290 nan 0.000 0.550 313 A N -0.164 122.626 122.820 -0.050 0.000 2.269 313 A HA 0.662 4.983 4.320 0.002 0.000 0.319 313 A C 1.548 179.079 177.584 -0.088 0.000 1.110 313 A CA 0.101 52.094 52.037 -0.073 0.000 0.847 313 A CB 0.969 19.937 19.000 -0.053 0.000 1.161 313 A HN 0.081 nan 8.150 nan 0.000 0.497 314 S N -0.964 114.626 115.700 -0.183 0.000 2.382 314 S HA 0.006 4.477 4.470 0.002 0.000 0.228 314 S C 0.564 175.096 174.600 -0.114 0.000 1.027 314 S CA 1.284 59.357 58.200 -0.213 0.000 0.991 314 S CB -0.168 62.694 63.200 -0.564 0.000 0.823 314 S HN 0.533 nan 8.310 nan 0.000 0.469 315 V N 0.905 120.767 119.914 -0.086 0.000 2.841 315 V HA 0.527 4.648 4.120 0.002 0.000 0.310 315 V C -0.375 175.823 176.094 0.173 0.000 1.090 315 V CA -1.008 61.355 62.300 0.106 0.000 0.930 315 V CB 2.185 34.093 31.823 0.141 0.000 1.014 315 V HN 0.244 nan 8.190 nan 0.000 0.425 316 R N 2.726 123.351 120.500 0.208 0.000 2.686 316 R HA 0.851 5.192 4.340 0.002 0.000 0.286 316 R C -2.152 174.296 176.300 0.245 0.000 0.969 316 R CA -0.448 55.770 56.100 0.195 0.000 0.898 316 R CB 2.301 32.661 30.300 0.101 0.000 1.183 316 R HN 0.481 nan 8.270 nan 0.000 0.456 317 V N 3.045 123.099 119.914 0.234 0.000 2.448 317 V HA 0.466 4.587 4.120 0.002 0.000 0.295 317 V C 0.729 176.854 176.094 0.053 0.000 1.025 317 V CA -0.660 61.743 62.300 0.172 0.000 0.859 317 V CB 1.524 33.515 31.823 0.279 0.000 0.988 317 V HN 0.971 nan 8.190 nan 0.000 0.431 318 G N 3.307 112.066 108.800 -0.069 0.000 2.491 318 G HA2 0.161 4.122 3.960 0.002 0.000 0.238 318 G HA3 0.161 4.122 3.960 0.002 0.000 0.238 318 G C 0.894 175.747 174.900 -0.079 0.000 1.277 318 G CA -0.328 44.726 45.100 -0.077 0.000 0.851 318 G HN 0.621 nan 8.290 nan 0.000 0.573 319 R N 0.533 121.009 120.500 -0.040 0.000 2.096 319 R HA -0.117 4.224 4.340 0.002 0.000 0.240 319 R C 2.256 178.511 176.300 -0.075 0.000 1.139 319 R CA 1.533 57.606 56.100 -0.045 0.000 0.952 319 R CB -0.672 29.618 30.300 -0.018 0.000 0.854 319 R HN 0.848 nan 8.270 nan 0.000 0.436 320 E N -0.151 120.011 120.200 -0.063 0.000 2.049 320 E HA -0.203 4.148 4.350 0.002 0.000 0.198 320 E C 1.786 178.320 176.600 -0.110 0.000 1.007 320 E CA 2.271 58.636 56.400 -0.060 0.000 0.809 320 E CB -0.003 29.686 29.700 -0.019 0.000 0.749 320 E HN 0.486 nan 8.360 nan 0.000 0.450 321 T N -1.471 112.977 114.554 -0.176 0.000 2.951 321 T HA -0.119 4.232 4.350 0.002 0.000 0.268 321 T C 1.756 176.243 174.700 -0.355 0.000 1.073 321 T CA 1.312 63.277 62.100 -0.226 0.000 1.134 321 T CB 0.022 68.727 68.868 -0.271 0.000 0.884 321 T HN 0.217 nan 8.240 nan 0.000 0.479 322 E N 0.794 120.762 120.200 -0.388 0.000 2.028 322 E HA -0.233 4.118 4.350 0.002 0.000 0.191 322 E C 2.398 178.794 176.600 -0.340 0.000 0.988 322 E CA 1.050 57.108 56.400 -0.570 0.000 0.799 322 E CB -0.335 29.191 29.700 -0.290 0.000 0.755 322 E HN 0.671 nan 8.360 nan 0.000 0.447 323 Q N 0.003 119.695 119.800 -0.181 0.000 2.234 323 Q HA -0.131 4.210 4.340 0.002 0.000 0.206 323 Q C 0.984 176.934 176.000 -0.085 0.000 0.980 323 Q CA 1.459 57.202 55.803 -0.099 0.000 0.869 323 Q CB -0.024 28.678 28.738 -0.061 0.000 0.912 323 Q HN 0.387 nan 8.270 nan 0.000 0.436 324 N N -1.647 116.989 118.700 -0.108 0.000 2.236 324 N HA 0.107 4.848 4.740 0.002 0.000 0.196 324 N C 0.552 176.023 175.510 -0.065 0.000 1.114 324 N CA 0.276 53.286 53.050 -0.065 0.000 0.859 324 N CB 0.880 39.339 38.487 -0.045 0.000 0.982 324 N HN 0.290 nan 8.380 nan 0.000 0.493 325 G N 2.265 110.990 108.800 -0.125 0.000 2.200 325 G HA2 -0.347 3.614 3.960 0.002 0.000 0.267 325 G HA3 -0.347 3.614 3.960 0.002 0.000 0.267 325 G C -0.056 174.851 174.900 0.013 0.000 0.993 325 G CA 1.281 46.350 45.100 -0.052 0.000 0.701 325 G HN 0.539 nan 8.290 nan 0.000 0.524 326 K N -2.382 117.991 120.400 -0.046 0.000 2.546 326 K HA 0.768 5.090 4.320 0.002 0.000 0.264 326 K C 0.280 176.864 176.600 -0.026 0.000 0.937 326 K CA -0.496 55.789 56.287 -0.002 0.000 0.833 326 K CB 1.744 34.247 32.500 0.005 0.000 1.378 326 K HN 1.336 nan 8.250 nan 0.000 0.432 327 G N 0.955 109.760 108.800 0.009 0.000 2.419 327 G HA2 0.172 4.133 3.960 0.002 0.000 0.061 327 G HA3 0.172 4.133 3.960 0.002 0.000 0.061 327 G C -1.874 173.104 174.900 0.129 0.000 0.907 327 G CA 0.020 45.147 45.100 0.045 0.000 1.174 327 G HN 0.915 nan 8.290 nan 0.000 0.468 328 Y N -0.397 119.942 120.300 0.064 0.000 2.677 328 Y HA 0.862 5.413 4.550 0.001 0.000 0.334 328 Y C -0.773 175.246 175.900 0.199 0.000 1.154 328 Y CA -1.978 56.156 58.100 0.057 0.000 1.070 328 Y CB 1.166 39.623 38.460 -0.004 0.000 1.294 328 Y HN 1.076 nan 8.280 nan 0.000 0.475 329 F N -1.017 119.098 119.950 0.275 0.000 2.620 329 F HA 0.712 5.240 4.527 0.002 0.000 0.320 329 F C -0.963 175.050 175.800 0.355 0.000 1.069 329 F CA -1.325 56.805 58.000 0.216 0.000 0.953 329 F CB 2.182 41.270 39.000 0.147 0.000 1.322 329 F HN 0.684 nan 8.300 nan 0.000 0.479 330 E N 1.671 122.137 120.200 0.443 0.000 2.129 330 E HA 0.132 4.483 4.350 0.002 0.000 0.268 330 E C -1.665 175.132 176.600 0.328 0.000 0.900 330 E CA -0.675 55.910 56.400 0.308 0.000 0.755 330 E CB 1.011 30.857 29.700 0.243 0.000 1.117 330 E HN 0.702 nan 8.360 nan 0.000 0.410 331 D N 4.195 124.769 120.400 0.289 0.000 2.365 331 D HA 0.090 4.731 4.640 0.002 0.000 0.237 331 D C 0.391 176.791 176.300 0.167 0.000 1.190 331 D CA -0.121 54.059 54.000 0.299 0.000 0.867 331 D CB 0.576 41.593 40.800 0.362 0.000 1.050 331 D HN 0.449 nan 8.370 nan 0.000 0.491 332 R N 2.869 123.413 120.500 0.072 0.000 2.310 332 R HA 0.163 4.504 4.340 0.002 0.000 0.202 332 R C 1.499 177.874 176.300 0.126 0.000 0.933 332 R CA 0.041 56.097 56.100 -0.073 0.000 1.054 332 R CB 0.564 30.700 30.300 -0.273 0.000 0.985 332 R HN 0.286 nan 8.270 nan 0.000 0.489 333 R N 0.723 121.350 120.500 0.211 0.000 2.127 333 R HA 0.043 4.384 4.340 0.002 0.000 0.217 333 R C -1.684 174.768 176.300 0.254 0.000 1.074 333 R CA 0.140 56.415 56.100 0.292 0.000 0.991 333 R CB -0.970 29.597 30.300 0.445 0.000 0.895 333 R HN 0.131 nan 8.270 nan 0.000 0.450 334 P HA 0.049 nan 4.420 nan 0.000 0.271 334 P C -0.804 176.475 177.300 -0.036 0.000 1.216 334 P CA 0.144 63.120 63.100 -0.207 0.000 0.771 334 P CB 1.139 32.516 31.700 -0.539 0.000 0.864 335 A N 2.788 125.604 122.820 -0.006 0.000 2.346 335 A HA 0.243 4.564 4.320 0.002 0.000 0.252 335 A C 1.654 179.211 177.584 -0.044 0.000 1.089 335 A CA 0.370 52.413 52.037 0.010 0.000 0.797 335 A CB -0.326 18.698 19.000 0.040 0.000 1.047 335 A HN 0.601 nan 8.150 nan 0.000 0.494 336 S N 0.644 116.337 115.700 -0.013 0.000 2.419 336 S HA -0.185 4.286 4.470 0.002 0.000 0.233 336 S C 0.954 175.535 174.600 -0.032 0.000 1.016 336 S CA 1.307 59.503 58.200 -0.006 0.000 0.974 336 S CB -0.564 62.692 63.200 0.093 0.000 0.786 336 S HN 0.909 nan 8.310 nan 0.000 0.492 337 N N 1.577 120.272 118.700 -0.008 0.000 2.322 337 N HA 0.110 4.851 4.740 0.002 0.000 0.216 337 N C 0.410 175.855 175.510 -0.108 0.000 1.144 337 N CA -0.262 52.756 53.050 -0.052 0.000 0.830 337 N CB -0.447 38.071 38.487 0.052 0.000 1.034 337 N HN 0.509 nan 8.380 nan 0.000 0.484 338 M N 0.652 120.156 119.600 -0.160 0.000 2.248 338 M HA 0.095 4.576 4.480 0.002 0.000 0.337 338 M C -0.745 175.411 176.300 -0.239 0.000 1.121 338 M CA 0.239 55.439 55.300 -0.166 0.000 1.155 338 M CB 0.603 33.068 32.600 -0.225 0.000 1.514 338 M HN -0.027 nan 8.290 nan 0.000 0.452 339 D N 6.546 126.886 120.400 -0.101 0.000 2.336 339 D HA 0.257 4.898 4.640 0.002 0.000 0.249 339 D C -1.801 174.418 176.300 -0.135 0.000 1.213 339 D CA -1.794 52.192 54.000 -0.022 0.000 0.870 339 D CB 1.207 42.141 40.800 0.223 0.000 1.076 339 D HN 0.394 nan 8.370 nan 0.000 0.483 340 P HA -0.170 nan 4.420 nan 0.000 0.220 340 P C 1.051 178.267 177.300 -0.139 0.000 1.148 340 P CA 0.892 63.786 63.100 -0.344 0.000 0.803 340 P CB 0.143 31.522 31.700 -0.536 0.000 0.782 341 Y N 0.332 120.698 120.300 0.111 0.000 2.097 341 Y HA -0.173 4.379 4.550 0.002 0.000 0.282 341 Y C 2.691 178.645 175.900 0.090 0.000 1.152 341 Y CA 0.745 58.932 58.100 0.144 0.000 1.136 341 Y CB -1.894 36.691 38.460 0.209 0.000 0.975 341 Y HN -0.232 nan 8.280 nan 0.000 0.498 342 V N -1.057 118.993 119.914 0.227 0.000 2.261 342 V HA -0.251 3.870 4.120 0.002 0.000 0.246 342 V C 2.348 178.470 176.094 0.046 0.000 1.047 342 V CA 1.657 64.028 62.300 0.118 0.000 1.015 342 V CB -1.011 30.875 31.823 0.104 0.000 0.642 342 V HN 0.235 nan 8.190 nan 0.000 0.446 343 V N -0.688 119.223 119.914 -0.005 0.000 2.295 343 V HA -0.292 3.829 4.120 0.002 0.000 0.246 343 V C 2.647 178.714 176.094 -0.044 0.000 1.049 343 V CA 2.713 64.980 62.300 -0.055 0.000 1.024 343 V CB -0.766 30.907 31.823 -0.250 0.000 0.648 343 V HN 0.614 nan 8.190 nan 0.000 0.447 344 T N -0.009 114.481 114.554 -0.107 0.000 2.684 344 T HA -0.186 4.165 4.350 0.002 0.000 0.267 344 T C 2.118 176.871 174.700 0.087 0.000 1.036 344 T CA 2.237 64.194 62.100 -0.238 0.000 1.148 344 T CB -0.235 68.354 68.868 -0.464 0.000 0.863 344 T HN 0.756 nan 8.240 nan 0.000 0.436 345 S N 0.391 116.161 115.700 0.116 0.000 2.395 345 S HA 0.016 4.487 4.470 0.002 0.000 0.225 345 S C 2.178 176.724 174.600 -0.090 0.000 1.027 345 S CA 1.045 59.190 58.200 -0.093 0.000 0.965 345 S CB -0.574 62.538 63.200 -0.146 0.000 0.812 345 S HN 0.519 nan 8.310 nan 0.000 0.482 346 M N 1.090 120.656 119.600 -0.057 0.000 2.213 346 M HA 0.042 4.523 4.480 0.002 0.000 0.263 346 M C 1.820 178.102 176.300 -0.030 0.000 1.062 346 M CA 1.450 56.682 55.300 -0.113 0.000 1.105 346 M CB -0.353 32.101 32.600 -0.243 0.000 1.385 346 M HN 0.352 nan 8.290 nan 0.000 0.417 347 I N -0.147 120.452 120.570 0.048 0.000 2.202 347 I HA -0.219 3.952 4.170 0.002 0.000 0.242 347 I C 2.582 178.710 176.117 0.018 0.000 1.091 347 I CA 1.102 62.459 61.300 0.094 0.000 1.368 347 I CB -0.653 37.328 38.000 -0.032 0.000 1.058 347 I HN 0.352 nan 8.210 nan 0.000 0.410 348 A N 0.107 122.965 122.820 0.064 0.000 1.940 348 A HA -0.266 4.055 4.320 0.002 0.000 0.219 348 A C 2.326 179.976 177.584 0.110 0.000 1.176 348 A CA 1.839 53.970 52.037 0.156 0.000 0.631 348 A CB -0.593 18.498 19.000 0.152 0.000 0.814 348 A HN 0.457 nan 8.150 nan 0.000 0.446 349 E N -1.053 119.174 120.200 0.043 0.000 2.072 349 E HA -0.124 4.227 4.350 0.002 0.000 0.190 349 E C 1.788 178.469 176.600 0.135 0.000 0.982 349 E CA 1.487 57.921 56.400 0.056 0.000 0.803 349 E CB -0.069 29.628 29.700 -0.005 0.000 0.755 349 E HN 0.533 nan 8.360 nan 0.000 0.453 350 T N -0.448 114.184 114.554 0.130 0.000 3.035 350 T HA -0.045 4.306 4.350 0.002 0.000 0.268 350 T C 1.571 176.422 174.700 0.251 0.000 1.109 350 T CA 1.220 63.400 62.100 0.132 0.000 1.119 350 T CB 0.015 68.938 68.868 0.091 0.000 0.900 350 T HN 0.083 nan 8.240 nan 0.000 0.503 351 T N 0.174 114.867 114.554 0.233 0.000 3.000 351 T HA 0.377 4.728 4.350 0.002 0.000 0.248 351 T C 1.531 176.376 174.700 0.240 0.000 1.034 351 T CA 0.074 62.331 62.100 0.261 0.000 1.060 351 T CB 0.236 69.299 68.868 0.325 0.000 0.983 351 T HN 0.232 nan 8.240 nan 0.000 0.482 352 I N -0.536 120.164 120.570 0.216 0.000 3.393 352 I HA 0.102 4.273 4.170 0.002 0.000 0.250 352 I C 2.152 178.355 176.117 0.143 0.000 1.122 352 I CA 0.266 61.665 61.300 0.165 0.000 1.484 352 I CB -0.085 38.010 38.000 0.158 0.000 1.468 352 I HN -0.071 nan 8.210 nan 0.000 0.461 353 V N 0.286 120.290 119.914 0.150 0.000 2.237 353 V HA -0.228 3.893 4.120 0.002 0.000 0.245 353 V C 0.827 177.027 176.094 0.176 0.000 1.046 353 V CA 1.247 63.628 62.300 0.134 0.000 1.007 353 V CB -0.469 31.423 31.823 0.115 0.000 0.638 353 V HN 0.489 nan 8.190 nan 0.000 0.445 354 W N 1.761 123.076 121.300 0.024 0.000 2.181 354 W HA 0.347 5.008 4.660 0.002 0.000 0.335 354 W C 0.408 176.933 176.519 0.010 0.000 1.310 354 W CA 0.212 57.567 57.345 0.016 0.000 1.226 354 W CB 0.280 29.753 29.460 0.021 0.000 1.155 354 W HN 0.002 nan 8.180 nan 0.000 0.565 355 K N 0.000 120.017 120.400 -0.639 0.000 2.780 355 K HA 0.000 4.321 4.320 0.002 0.000 0.191 355 K CA 0.000 55.858 56.287 -0.716 0.000 0.838 355 K CB 0.000 32.297 32.500 -0.338 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543