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 2h0k_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALRGTVTDFS GFDGEADAEV LEKAMEGLGT DEDSILNLLT ARSNAQRQQI DATA SEQUENCE AEEFETLFGR DLVNDMKSEL TGKFEKLIVA LMKPSRLYDA YELKHALKGA DATA SEQUENCE GTDEKVLTEI IASRTPEELR AIKQAYEEEY GSNLEDDVVG DTSGYYQRML DATA SEQUENCE VVLLQANRDP DTAIDDAQVE LDAQALFQAG ELKWGTDEEE FITILGTRSV DATA SEQUENCE SHLRRVFDKY MTISGFQIEE TIDRETSGNL ENLLLAVVKS IRSIPAYLAE DATA SEQUENCE TLYYAMKGAG TDDHTLIRVI VSRSEIDLFN IRKEFRKNFA TSLYSMIKGD DATA SEQUENCE TSGDYKKALL LLSGGEDD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.639 177.584 0.092 0.000 1.274 2 A CA 0.000 52.078 52.037 0.069 0.000 0.836 2 A CB 0.000 19.039 19.000 0.066 0.000 0.831 3 L N 2.458 123.727 121.223 0.077 0.000 2.385 3 L HA 0.457 4.797 4.340 0.001 0.000 0.281 3 L C 0.452 177.372 176.870 0.085 0.000 1.106 3 L CA 0.703 55.598 54.840 0.091 0.000 0.856 3 L CB 0.012 42.115 42.059 0.073 0.000 1.186 3 L HN 0.378 nan 8.230 nan 0.000 0.453 4 R N 2.575 123.152 120.500 0.128 0.000 2.534 4 R HA 0.604 4.945 4.340 0.001 0.000 0.301 4 R C -0.036 176.346 176.300 0.136 0.000 0.961 4 R CA -0.471 55.682 56.100 0.087 0.000 0.871 4 R CB 1.606 31.901 30.300 -0.009 0.000 1.170 4 R HN 0.765 nan 8.270 nan 0.000 0.446 5 G N -0.130 108.716 108.800 0.077 0.000 2.563 5 G HA2 0.144 4.105 3.960 0.001 0.000 0.283 5 G HA3 0.144 4.105 3.960 0.001 0.000 0.283 5 G C 0.731 175.686 174.900 0.090 0.000 1.309 5 G CA 0.086 45.239 45.100 0.088 0.000 1.022 5 G HN 0.633 nan 8.290 nan 0.000 0.501 6 T N -4.067 110.539 114.554 0.086 0.000 2.975 6 T HA 0.294 4.644 4.350 0.001 0.000 0.257 6 T C 0.234 174.961 174.700 0.046 0.000 1.003 6 T CA -0.012 62.139 62.100 0.084 0.000 0.932 6 T CB 0.291 69.228 68.868 0.115 0.000 1.087 6 T HN 0.250 nan 8.240 nan 0.000 0.512 7 V N 3.314 123.246 119.914 0.030 0.000 2.417 7 V HA 0.696 4.816 4.120 0.001 0.000 0.291 7 V C 0.254 176.352 176.094 0.007 0.000 1.024 7 V CA -0.431 61.877 62.300 0.014 0.000 0.861 7 V CB 1.481 33.304 31.823 -0.001 0.000 0.985 7 V HN 0.723 nan 8.190 nan 0.000 0.436 8 T N 0.108 114.668 114.554 0.010 0.000 2.888 8 T HA 0.499 4.849 4.350 0.001 0.000 0.288 8 T C -0.690 174.014 174.700 0.007 0.000 1.063 8 T CA -0.975 61.127 62.100 0.002 0.000 1.010 8 T CB 1.636 70.505 68.868 0.001 0.000 1.214 8 T HN 0.423 nan 8.240 nan 0.000 0.533 9 D N 0.941 121.333 120.400 -0.013 0.000 2.488 9 D HA 0.135 4.776 4.640 0.001 0.000 0.238 9 D C -0.566 175.768 176.300 0.058 0.000 1.138 9 D CA 0.194 54.178 54.000 -0.027 0.000 0.873 9 D CB 0.068 40.839 40.800 -0.048 0.000 1.183 9 D HN 0.465 nan 8.370 nan 0.000 0.458 10 F N 1.993 121.896 119.950 -0.080 0.000 2.467 10 F HA 0.109 4.637 4.527 0.001 0.000 0.362 10 F C 0.392 176.231 175.800 0.065 0.000 1.090 10 F CA -0.507 57.498 58.000 0.009 0.000 1.202 10 F CB 0.441 39.473 39.000 0.053 0.000 1.113 10 F HN -0.002 nan 8.300 nan 0.000 0.541 11 S N 3.997 119.391 115.700 -0.510 0.000 2.564 11 S HA 0.431 4.902 4.470 0.001 0.000 0.278 11 S C 0.749 174.887 174.600 -0.771 0.000 1.333 11 S CA 0.311 58.234 58.200 -0.461 0.000 1.048 11 S CB 0.746 63.767 63.200 -0.297 0.000 0.900 11 S HN 1.339 nan 8.310 nan 0.000 0.505 12 G N 2.073 110.670 108.800 -0.339 0.000 2.176 12 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 12 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 12 G C -0.080 174.783 174.900 -0.060 0.000 1.024 12 G CA -0.080 44.885 45.100 -0.224 0.000 0.755 12 G HN 0.678 nan 8.290 nan 0.000 0.507 13 F N 1.519 121.412 119.950 -0.095 0.000 2.578 13 F HA 0.502 5.030 4.527 0.001 0.000 0.376 13 F C 0.137 176.006 175.800 0.115 0.000 1.085 13 F CA -0.663 57.445 58.000 0.179 0.000 1.260 13 F CB 1.021 40.124 39.000 0.172 0.000 1.095 13 F HN 0.077 nan 8.300 nan 0.000 0.573 14 D N 4.778 124.839 120.400 -0.565 0.000 2.389 14 D HA 0.238 4.879 4.640 0.001 0.000 0.256 14 D C 1.001 176.876 176.300 -0.709 0.000 1.239 14 D CA 0.001 53.693 54.000 -0.514 0.000 0.925 14 D CB 1.219 41.921 40.800 -0.164 0.000 1.145 14 D HN 0.732 nan 8.370 nan 0.000 0.542 15 G N 2.750 110.997 108.800 -0.922 0.000 2.469 15 G HA2 -0.281 3.680 3.960 0.001 0.000 0.219 15 G HA3 -0.281 3.680 3.960 0.001 0.000 0.219 15 G C 1.187 175.995 174.900 -0.153 0.000 1.150 15 G CA 0.767 45.563 45.100 -0.507 0.000 0.763 15 G HN 0.523 nan 8.290 nan 0.000 0.561 16 E N 0.263 120.380 120.200 -0.138 0.000 2.076 16 E HA 0.102 4.453 4.350 0.001 0.000 0.190 16 E C 2.982 179.571 176.600 -0.017 0.000 0.979 16 E CA 0.544 56.907 56.400 -0.062 0.000 0.807 16 E CB -0.171 29.478 29.700 -0.086 0.000 0.761 16 E HN 0.375 nan 8.360 nan 0.000 0.454 17 A N 1.772 124.569 122.820 -0.039 0.000 1.917 17 A HA -0.273 4.048 4.320 0.001 0.000 0.219 17 A C 1.720 179.336 177.584 0.055 0.000 1.182 17 A CA 2.069 54.111 52.037 0.008 0.000 0.633 17 A CB -0.545 18.454 19.000 -0.002 0.000 0.819 17 A HN 0.119 nan 8.150 nan 0.000 0.448 18 D N -0.316 120.113 120.400 0.047 0.000 2.144 18 D HA -0.014 4.626 4.640 0.001 0.000 0.199 18 D C 2.258 178.661 176.300 0.171 0.000 0.984 18 D CA 1.450 55.513 54.000 0.106 0.000 0.834 18 D CB -0.384 40.507 40.800 0.151 0.000 0.955 18 D HN 0.426 nan 8.370 nan 0.000 0.465 19 A N 0.958 123.913 122.820 0.224 0.000 1.858 19 A HA -0.206 4.115 4.320 0.001 0.000 0.216 19 A C 2.072 179.931 177.584 0.458 0.000 1.190 19 A CA 1.508 53.804 52.037 0.432 0.000 0.617 19 A CB -0.615 18.643 19.000 0.431 0.000 0.827 19 A HN 0.178 nan 8.150 nan 0.000 0.443 20 E N -0.394 120.002 120.200 0.327 0.000 2.114 20 E HA -0.187 4.164 4.350 0.001 0.000 0.199 20 E C 2.039 178.752 176.600 0.189 0.000 1.008 20 E CA 1.557 58.139 56.400 0.304 0.000 0.810 20 E CB -0.372 29.437 29.700 0.181 0.000 0.739 20 E HN 0.404 nan 8.360 nan 0.000 0.456 21 V N 1.435 121.437 119.914 0.147 0.000 2.233 21 V HA -0.288 3.833 4.120 0.001 0.000 0.247 21 V C 2.391 178.543 176.094 0.096 0.000 1.050 21 V CA 1.716 64.074 62.300 0.097 0.000 1.010 21 V CB -0.494 31.372 31.823 0.072 0.000 0.637 21 V HN 0.278 nan 8.190 nan 0.000 0.444 22 L N 0.096 121.399 121.223 0.134 0.000 2.079 22 L HA -0.222 4.119 4.340 0.001 0.000 0.210 22 L C 2.641 179.582 176.870 0.120 0.000 1.081 22 L CA 1.987 56.890 54.840 0.105 0.000 0.752 22 L CB -0.670 41.430 42.059 0.068 0.000 0.896 22 L HN 0.500 nan 8.230 nan 0.000 0.433 23 E N 1.035 121.342 120.200 0.179 0.000 2.051 23 E HA -0.276 4.074 4.350 0.001 0.000 0.192 23 E C 2.129 178.685 176.600 -0.072 0.000 0.991 23 E CA 1.604 57.973 56.400 -0.052 0.000 0.799 23 E CB -0.198 29.123 29.700 -0.632 0.000 0.748 23 E HN 0.206 nan 8.360 nan 0.000 0.449 24 K N -0.461 119.929 120.400 -0.017 0.000 2.152 24 K HA -0.060 4.261 4.320 0.001 0.000 0.206 24 K C 1.838 178.439 176.600 0.001 0.000 1.048 24 K CA 1.120 57.404 56.287 -0.005 0.000 0.933 24 K CB -0.246 32.267 32.500 0.022 0.000 0.721 24 K HN 0.275 nan 8.250 nan 0.000 0.447 25 A N -0.051 122.777 122.820 0.013 0.000 2.206 25 A HA 0.016 4.337 4.320 0.001 0.000 0.211 25 A C 1.669 179.258 177.584 0.009 0.000 1.158 25 A CA 0.744 52.790 52.037 0.015 0.000 0.761 25 A CB -0.040 18.976 19.000 0.026 0.000 0.801 25 A HN 0.252 nan 8.150 nan 0.000 0.473 26 M N -1.823 117.776 119.600 -0.002 0.000 2.777 26 M HA 0.141 4.622 4.480 0.001 0.000 0.244 26 M C 0.337 176.628 176.300 -0.015 0.000 1.457 26 M CA 0.063 55.361 55.300 -0.005 0.000 1.174 26 M CB 0.355 32.952 32.600 -0.005 0.000 1.321 26 M HN 0.235 nan 8.290 nan 0.000 0.546 27 E N 2.147 122.326 120.200 -0.036 0.000 2.081 27 E HA 0.423 4.774 4.350 0.001 0.000 0.270 27 E C -0.047 176.538 176.600 -0.025 0.000 1.180 27 E CA 0.739 57.112 56.400 -0.044 0.000 0.926 27 E CB -0.375 29.273 29.700 -0.086 0.000 1.035 27 E HN 0.442 nan 8.360 nan 0.000 0.418 28 G N 2.743 111.534 108.800 -0.016 0.000 2.354 28 G HA2 -0.061 3.900 3.960 0.001 0.000 0.582 28 G HA3 -0.061 3.900 3.960 0.001 0.000 0.582 28 G C -1.274 173.624 174.900 -0.004 0.000 1.316 28 G CA -0.710 44.385 45.100 -0.009 0.000 0.995 28 G HN 0.627 nan 8.290 nan 0.000 0.573 29 L N 1.564 122.786 121.223 -0.003 0.000 2.601 29 L HA 0.478 4.818 4.340 0.001 0.000 0.277 29 L C 1.402 178.272 176.870 0.000 0.000 1.219 29 L CA 2.896 57.736 54.840 -0.001 0.000 0.915 29 L CB -0.108 41.950 42.059 -0.001 0.000 1.160 29 L HN 2.834 nan 8.230 nan 0.000 0.494 30 G N 3.595 112.396 108.800 0.002 0.000 2.632 30 G HA2 -0.127 3.834 3.960 0.001 0.000 0.224 30 G HA3 -0.127 3.834 3.960 0.001 0.000 0.224 30 G C -0.382 174.523 174.900 0.009 0.000 1.341 30 G CA -0.329 44.773 45.100 0.005 0.000 0.880 30 G HN 1.017 nan 8.290 nan 0.000 0.566 31 T N 0.232 114.794 114.554 0.013 0.000 3.237 31 T HA 0.433 4.783 4.350 0.001 0.000 0.319 31 T C -1.260 173.454 174.700 0.023 0.000 1.037 31 T CA -0.260 61.855 62.100 0.024 0.000 1.048 31 T CB 1.870 70.763 68.868 0.042 0.000 1.081 31 T HN 0.747 nan 8.240 nan 0.000 0.455 32 D N 2.468 122.882 120.400 0.024 0.000 2.551 32 D HA 0.170 4.810 4.640 0.001 0.000 0.223 32 D C 1.059 177.383 176.300 0.040 0.000 1.144 32 D CA -0.173 53.839 54.000 0.020 0.000 1.025 32 D CB 0.611 41.420 40.800 0.016 0.000 1.085 32 D HN 0.434 nan 8.370 nan 0.000 0.506 33 E N 1.137 121.358 120.200 0.036 0.000 2.049 33 E HA -0.192 4.158 4.350 0.001 0.000 0.198 33 E C 1.415 178.049 176.600 0.056 0.000 1.007 33 E CA 1.254 57.694 56.400 0.066 0.000 0.809 33 E CB 0.108 29.736 29.700 -0.120 0.000 0.749 33 E HN 0.458 nan 8.360 nan 0.000 0.450 34 D N -0.281 120.112 120.400 -0.011 0.000 2.126 34 D HA -0.212 4.428 4.640 0.001 0.000 0.190 34 D C 2.042 178.356 176.300 0.024 0.000 1.001 34 D CA 1.625 55.621 54.000 -0.007 0.000 0.841 34 D CB -0.576 40.212 40.800 -0.020 0.000 0.949 34 D HN 0.099 nan 8.370 nan 0.000 0.446 35 S N -0.255 115.460 115.700 0.024 0.000 2.383 35 S HA -0.133 4.338 4.470 0.001 0.000 0.229 35 S C 2.201 176.822 174.600 0.035 0.000 1.030 35 S CA 0.710 58.924 58.200 0.023 0.000 1.002 35 S CB -0.243 62.969 63.200 0.021 0.000 0.829 35 S HN 0.178 nan 8.310 nan 0.000 0.467 36 I N 1.391 121.999 120.570 0.062 0.000 2.202 36 I HA -0.124 4.047 4.170 0.001 0.000 0.242 36 I C 2.377 178.541 176.117 0.079 0.000 1.091 36 I CA 1.169 62.508 61.300 0.064 0.000 1.368 36 I CB -0.348 37.705 38.000 0.087 0.000 1.058 36 I HN 0.366 nan 8.210 nan 0.000 0.410 37 L N 0.454 121.765 121.223 0.147 0.000 2.093 37 L HA -0.176 4.165 4.340 0.001 0.000 0.208 37 L C 2.227 179.136 176.870 0.065 0.000 1.085 37 L CA 1.681 56.622 54.840 0.167 0.000 0.755 37 L CB -0.424 41.762 42.059 0.211 0.000 0.904 37 L HN 0.262 nan 8.230 nan 0.000 0.435 38 N N 0.179 118.898 118.700 0.032 0.000 2.270 38 N HA -0.156 4.585 4.740 0.001 0.000 0.181 38 N C 1.853 177.340 175.510 -0.037 0.000 1.016 38 N CA 1.546 54.593 53.050 -0.004 0.000 0.870 38 N CB -0.154 38.327 38.487 -0.011 0.000 0.979 38 N HN 0.426 nan 8.380 nan 0.000 0.431 39 L N 0.665 121.869 121.223 -0.032 0.000 2.049 39 L HA 0.033 4.374 4.340 0.001 0.000 0.203 39 L C 2.026 178.862 176.870 -0.057 0.000 1.074 39 L CA 0.810 55.613 54.840 -0.062 0.000 0.749 39 L CB -0.175 41.866 42.059 -0.029 0.000 0.907 39 L HN 0.029 nan 8.230 nan 0.000 0.439 40 L N -0.518 120.687 121.223 -0.030 0.000 2.141 40 L HA -0.133 4.208 4.340 0.001 0.000 0.209 40 L C 2.452 179.296 176.870 -0.045 0.000 1.094 40 L CA 1.509 56.325 54.840 -0.040 0.000 0.763 40 L CB -0.902 41.128 42.059 -0.049 0.000 0.908 40 L HN 0.476 nan 8.230 nan 0.000 0.437 41 T N -3.389 111.148 114.554 -0.029 0.000 3.118 41 T HA 0.110 4.461 4.350 0.001 0.000 0.260 41 T C 1.264 175.945 174.700 -0.031 0.000 1.139 41 T CA 0.639 62.725 62.100 -0.024 0.000 1.085 41 T CB 0.102 68.969 68.868 -0.002 0.000 0.934 41 T HN 0.270 nan 8.240 nan 0.000 0.518 42 A N 0.823 123.608 122.820 -0.058 0.000 2.503 42 A HA 0.476 4.797 4.320 0.001 0.000 0.263 42 A C 0.550 178.084 177.584 -0.083 0.000 1.258 42 A CA -0.690 51.300 52.037 -0.078 0.000 0.936 42 A CB 0.256 19.166 19.000 -0.151 0.000 1.070 42 A HN 0.233 nan 8.150 nan 0.000 0.522 43 R N 0.481 120.940 120.500 -0.069 0.000 2.686 43 R HA 0.462 4.803 4.340 0.001 0.000 0.286 43 R C -0.089 176.154 176.300 -0.094 0.000 0.969 43 R CA -0.141 55.911 56.100 -0.079 0.000 0.898 43 R CB 1.585 31.832 30.300 -0.088 0.000 1.183 43 R HN 0.374 nan 8.270 nan 0.000 0.456 44 S N 0.543 116.168 115.700 -0.126 0.000 2.608 44 S HA 0.038 4.509 4.470 0.001 0.000 0.261 44 S C 1.119 175.647 174.600 -0.121 0.000 1.314 44 S CA -0.494 57.642 58.200 -0.108 0.000 0.992 44 S CB 1.021 64.160 63.200 -0.101 0.000 0.935 44 S HN 0.681 nan 8.310 nan 0.000 0.564 45 N N 1.186 119.829 118.700 -0.094 0.000 2.061 45 N HA -0.207 4.533 4.740 0.001 0.000 0.193 45 N C 1.903 177.360 175.510 -0.088 0.000 1.030 45 N CA 1.728 54.724 53.050 -0.091 0.000 0.856 45 N CB -0.821 37.620 38.487 -0.077 0.000 1.023 45 N HN 0.818 nan 8.380 nan 0.000 0.424 46 A N 0.672 123.440 122.820 -0.086 0.000 1.978 46 A HA -0.179 4.141 4.320 0.001 0.000 0.220 46 A C 2.182 179.703 177.584 -0.105 0.000 1.170 46 A CA 1.389 53.382 52.037 -0.074 0.000 0.636 46 A CB -0.502 18.460 19.000 -0.062 0.000 0.810 46 A HN 0.533 nan 8.150 nan 0.000 0.448 47 Q N -0.994 118.674 119.800 -0.220 0.000 2.137 47 Q HA -0.058 4.283 4.340 0.001 0.000 0.198 47 Q C 2.319 178.252 176.000 -0.111 0.000 0.960 47 Q CA 0.930 56.491 55.803 -0.403 0.000 0.847 47 Q CB -0.084 28.087 28.738 -0.945 0.000 0.915 47 Q HN 0.646 nan 8.270 nan 0.000 0.448 48 R N 0.397 120.846 120.500 -0.085 0.000 2.103 48 R HA -0.180 4.160 4.340 0.001 0.000 0.242 48 R C 2.209 178.518 176.300 0.015 0.000 1.142 48 R CA 1.209 57.297 56.100 -0.019 0.000 0.960 48 R CB -0.212 30.050 30.300 -0.062 0.000 0.858 48 R HN 0.239 nan 8.270 nan 0.000 0.439 49 Q N 0.932 120.731 119.800 -0.002 0.000 2.096 49 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 49 Q C 2.023 178.064 176.000 0.068 0.000 0.982 49 Q CA 1.613 57.426 55.803 0.017 0.000 0.850 49 Q CB -0.259 28.481 28.738 0.004 0.000 0.901 49 Q HN 0.511 nan 8.270 nan 0.000 0.422 50 Q N -0.143 119.727 119.800 0.117 0.000 2.079 50 Q HA -0.042 4.299 4.340 0.001 0.000 0.200 50 Q C 2.223 178.353 176.000 0.218 0.000 0.974 50 Q CA 0.848 56.767 55.803 0.193 0.000 0.840 50 Q CB -0.067 28.864 28.738 0.322 0.000 0.898 50 Q HN 0.365 nan 8.270 nan 0.000 0.430 51 I N 0.477 121.204 120.570 0.262 0.000 2.163 51 I HA -0.310 3.860 4.170 0.001 0.000 0.243 51 I C 2.384 178.610 176.117 0.182 0.000 1.085 51 I CA 1.136 62.572 61.300 0.228 0.000 1.347 51 I CB -0.446 37.686 38.000 0.220 0.000 1.044 51 I HN 0.170 nan 8.210 nan 0.000 0.408 52 A N 0.250 123.135 122.820 0.109 0.000 1.972 52 A HA -0.199 4.122 4.320 0.001 0.000 0.219 52 A C 2.243 179.911 177.584 0.140 0.000 1.169 52 A CA 1.598 53.683 52.037 0.080 0.000 0.635 52 A CB -0.485 18.519 19.000 0.006 0.000 0.810 52 A HN 0.471 nan 8.150 nan 0.000 0.446 53 E N -0.497 119.774 120.200 0.118 0.000 2.112 53 E HA -0.125 4.226 4.350 0.001 0.000 0.190 53 E C 1.833 178.501 176.600 0.113 0.000 0.979 53 E CA 0.847 57.309 56.400 0.103 0.000 0.814 53 E CB -0.153 29.590 29.700 0.072 0.000 0.762 53 E HN 0.555 nan 8.360 nan 0.000 0.460 54 E N 0.653 120.927 120.200 0.123 0.000 2.106 54 E HA -0.154 4.197 4.350 0.001 0.000 0.192 54 E C 1.851 178.511 176.600 0.101 0.000 0.984 54 E CA 0.516 56.965 56.400 0.082 0.000 0.806 54 E CB -0.385 29.352 29.700 0.063 0.000 0.750 54 E HN 0.204 nan 8.360 nan 0.000 0.458 55 F N 2.523 122.516 119.950 0.073 0.000 2.091 55 F HA -0.253 4.275 4.527 0.001 0.000 0.299 55 F C 2.438 178.330 175.800 0.155 0.000 1.103 55 F CA 1.836 59.946 58.000 0.183 0.000 1.228 55 F CB 0.078 39.198 39.000 0.199 0.000 0.984 55 F HN -0.019 nan 8.300 nan 0.000 0.477 56 E N 0.037 120.421 120.200 0.307 0.000 2.085 56 E HA -0.238 4.113 4.350 0.001 0.000 0.194 56 E C 2.213 178.822 176.600 0.015 0.000 0.994 56 E CA 2.130 58.635 56.400 0.175 0.000 0.801 56 E CB -0.514 29.276 29.700 0.151 0.000 0.743 56 E HN 0.575 nan 8.360 nan 0.000 0.453 57 T N -1.249 113.287 114.554 -0.031 0.000 2.867 57 T HA -0.049 4.302 4.350 0.001 0.000 0.268 57 T C 2.214 176.789 174.700 -0.208 0.000 1.057 57 T CA 0.971 63.017 62.100 -0.090 0.000 1.136 57 T CB -0.304 68.522 68.868 -0.071 0.000 0.874 57 T HN 0.125 nan 8.240 nan 0.000 0.466 58 L N -1.551 119.443 121.223 -0.382 0.000 2.209 58 L HA 0.299 4.640 4.340 0.001 0.000 0.207 58 L C 1.671 178.008 176.870 -0.888 0.000 1.094 58 L CA 0.857 55.247 54.840 -0.751 0.000 0.790 58 L CB -0.157 41.174 42.059 -1.213 0.000 0.932 58 L HN 0.220 nan 8.230 nan 0.000 0.447 59 F N -1.121 118.665 119.950 -0.273 0.000 2.767 59 F HA 0.371 4.899 4.527 0.001 0.000 0.323 59 F C 1.618 177.331 175.800 -0.145 0.000 1.091 59 F CA 0.040 57.872 58.000 -0.280 0.000 1.192 59 F CB -0.081 38.587 39.000 -0.553 0.000 1.056 59 F HN 0.011 nan 8.300 nan 0.000 0.571 60 G N 1.817 110.638 108.800 0.035 0.000 2.249 60 G HA2 -0.303 3.657 3.960 0.001 0.000 0.273 60 G HA3 -0.303 3.657 3.960 0.001 0.000 0.273 60 G C 0.211 175.173 174.900 0.104 0.000 1.036 60 G CA 0.117 45.251 45.100 0.056 0.000 0.824 60 G HN 0.381 nan 8.290 nan 0.000 0.504 61 R N -0.442 120.164 120.500 0.176 0.000 2.854 61 R HA 0.456 4.797 4.340 0.001 0.000 0.271 61 R C -1.187 175.308 176.300 0.324 0.000 0.994 61 R CA -1.001 55.240 56.100 0.235 0.000 0.945 61 R CB 1.464 31.939 30.300 0.291 0.000 1.194 61 R HN 0.212 nan 8.270 nan 0.000 0.476 62 D N 2.567 123.094 120.400 0.212 0.000 2.347 62 D HA 0.013 4.654 4.640 0.001 0.000 0.235 62 D C 0.909 177.230 176.300 0.035 0.000 1.149 62 D CA -0.301 53.782 54.000 0.140 0.000 0.850 62 D CB 1.387 42.224 40.800 0.060 0.000 1.061 62 D HN 0.303 nan 8.370 nan 0.000 0.487 63 L N 5.442 126.600 121.223 -0.109 0.000 1.978 63 L HA -0.243 4.097 4.340 0.001 0.000 0.218 63 L C 2.084 178.753 176.870 -0.334 0.000 1.075 63 L CA 1.882 56.361 54.840 -0.601 0.000 0.767 63 L CB -0.765 40.868 42.059 -0.710 0.000 0.890 63 L HN 0.418 nan 8.230 nan 0.000 0.434 64 V N 0.269 120.063 119.914 -0.200 0.000 2.282 64 V HA -0.384 3.736 4.120 0.001 0.000 0.249 64 V C 2.325 178.346 176.094 -0.122 0.000 1.057 64 V CA 2.504 64.711 62.300 -0.155 0.000 1.032 64 V CB -0.945 30.809 31.823 -0.116 0.000 0.645 64 V HN 0.610 nan 8.190 nan 0.000 0.447 65 N N -0.475 118.176 118.700 -0.081 0.000 2.188 65 N HA -0.175 4.566 4.740 0.001 0.000 0.184 65 N C 1.511 176.991 175.510 -0.050 0.000 1.018 65 N CA 1.199 54.219 53.050 -0.050 0.000 0.858 65 N CB -0.154 38.323 38.487 -0.017 0.000 0.989 65 N HN 0.464 nan 8.380 nan 0.000 0.426 66 D N 0.818 121.182 120.400 -0.059 0.000 2.104 66 D HA -0.119 4.522 4.640 0.001 0.000 0.194 66 D C 1.896 178.149 176.300 -0.080 0.000 0.994 66 D CA 1.138 55.108 54.000 -0.051 0.000 0.830 66 D CB -0.035 40.740 40.800 -0.041 0.000 0.959 66 D HN 0.251 nan 8.370 nan 0.000 0.452 67 M N -0.123 119.398 119.600 -0.132 0.000 2.175 67 M HA -0.126 4.355 4.480 0.001 0.000 0.264 67 M C 2.057 178.298 176.300 -0.100 0.000 1.063 67 M CA 1.162 56.386 55.300 -0.127 0.000 1.119 67 M CB -0.068 32.425 32.600 -0.177 0.000 1.377 67 M HN -0.128 nan 8.290 nan 0.000 0.415 68 K N 0.246 120.589 120.400 -0.094 0.000 2.103 68 K HA -0.146 4.175 4.320 0.001 0.000 0.207 68 K C 2.057 178.630 176.600 -0.044 0.000 1.048 68 K CA 1.885 58.129 56.287 -0.072 0.000 0.930 68 K CB -0.188 32.275 32.500 -0.061 0.000 0.716 68 K HN 0.364 nan 8.250 nan 0.000 0.444 69 S N 0.050 115.730 115.700 -0.035 0.000 2.527 69 S HA 0.016 4.487 4.470 0.001 0.000 0.222 69 S C 1.372 175.966 174.600 -0.010 0.000 0.985 69 S CA 0.476 58.665 58.200 -0.018 0.000 0.921 69 S CB 0.137 63.331 63.200 -0.011 0.000 0.772 69 S HN 0.191 nan 8.310 nan 0.000 0.529 70 E N 0.330 120.522 120.200 -0.014 0.000 2.447 70 E HA 0.342 4.693 4.350 0.001 0.000 0.204 70 E C 0.308 176.924 176.600 0.028 0.000 0.977 70 E CA 0.056 56.458 56.400 0.004 0.000 0.950 70 E CB 0.406 30.106 29.700 -0.000 0.000 0.975 70 E HN 0.530 nan 8.360 nan 0.000 0.496 71 L N -0.250 120.983 121.223 0.017 0.000 2.335 71 L HA 0.498 4.838 4.340 0.001 0.000 0.268 71 L C 0.322 177.220 176.870 0.047 0.000 1.016 71 L CA -0.447 54.431 54.840 0.063 0.000 0.805 71 L CB 1.878 43.929 42.059 -0.012 0.000 1.311 71 L HN -0.199 nan 8.230 nan 0.000 0.456 72 T N -1.228 113.384 114.554 0.096 0.000 2.816 72 T HA 0.588 4.939 4.350 0.001 0.000 0.299 72 T C 0.045 174.775 174.700 0.051 0.000 1.230 72 T CA 0.493 62.625 62.100 0.053 0.000 1.007 72 T CB 1.576 70.472 68.868 0.046 0.000 1.289 72 T HN 1.030 nan 8.240 nan 0.000 0.508 73 G N 2.364 111.165 108.800 0.002 0.000 2.627 73 G HA2 -0.303 3.658 3.960 0.001 0.000 0.312 73 G HA3 -0.303 3.658 3.960 0.001 0.000 0.312 73 G C 0.849 175.701 174.900 -0.080 0.000 1.299 73 G CA 1.055 46.134 45.100 -0.036 0.000 0.989 73 G HN 0.833 nan 8.290 nan 0.000 0.547 74 K N -0.523 119.767 120.400 -0.184 0.000 2.211 74 K HA 0.039 4.360 4.320 0.001 0.000 0.203 74 K C 2.303 178.749 176.600 -0.258 0.000 1.050 74 K CA 1.440 57.474 56.287 -0.421 0.000 0.945 74 K CB -0.075 31.831 32.500 -0.991 0.000 0.732 74 K HN 0.335 nan 8.250 nan 0.000 0.451 75 F N 3.060 122.901 119.950 -0.181 0.000 2.102 75 F HA -0.199 4.329 4.527 0.002 0.000 0.298 75 F C 2.385 178.188 175.800 0.005 0.000 1.105 75 F CA 1.663 59.674 58.000 0.020 0.000 1.239 75 F CB -0.417 38.605 39.000 0.037 0.000 0.991 75 F HN 0.077 nan 8.300 nan 0.000 0.474 76 E N 0.236 120.330 120.200 -0.176 0.000 2.118 76 E HA -0.263 4.088 4.350 0.001 0.000 0.195 76 E C 2.208 178.696 176.600 -0.188 0.000 0.992 76 E CA 1.635 57.887 56.400 -0.247 0.000 0.804 76 E CB -0.203 29.429 29.700 -0.114 0.000 0.741 76 E HN 0.437 nan 8.360 nan 0.000 0.458 77 K N -0.021 120.314 120.400 -0.109 0.000 2.097 77 K HA -0.162 4.159 4.320 0.001 0.000 0.206 77 K C 2.233 178.818 176.600 -0.024 0.000 1.049 77 K CA 1.137 57.394 56.287 -0.050 0.000 0.933 77 K CB -0.186 32.298 32.500 -0.026 0.000 0.717 77 K HN 0.172 nan 8.250 nan 0.000 0.442 78 L N 1.413 122.627 121.223 -0.015 0.000 2.005 78 L HA -0.139 4.202 4.340 0.001 0.000 0.207 78 L C 1.921 178.731 176.870 -0.100 0.000 1.072 78 L CA 1.530 56.385 54.840 0.024 0.000 0.744 78 L CB -0.467 41.689 42.059 0.161 0.000 0.895 78 L HN 0.057 nan 8.230 nan 0.000 0.433 79 I N -0.544 119.884 120.570 -0.237 0.000 2.151 79 I HA -0.273 3.898 4.170 0.001 0.000 0.243 79 I C 2.631 178.622 176.117 -0.210 0.000 1.080 79 I CA 1.417 62.548 61.300 -0.282 0.000 1.339 79 I CB -1.352 36.360 38.000 -0.479 0.000 1.039 79 I HN 0.130 nan 8.210 nan 0.000 0.409 80 V N 1.348 121.150 119.914 -0.187 0.000 2.287 80 V HA -0.283 3.838 4.120 0.001 0.000 0.248 80 V C 2.823 178.822 176.094 -0.159 0.000 1.053 80 V CA 1.899 64.107 62.300 -0.155 0.000 1.027 80 V CB -1.167 30.585 31.823 -0.117 0.000 0.646 80 V HN 0.486 nan 8.190 nan 0.000 0.447 81 A N -0.530 122.219 122.820 -0.119 0.000 1.933 81 A HA -0.173 4.148 4.320 0.001 0.000 0.218 81 A C 2.122 179.500 177.584 -0.344 0.000 1.175 81 A CA 1.693 53.634 52.037 -0.160 0.000 0.628 81 A CB -0.551 18.447 19.000 -0.004 0.000 0.814 81 A HN 0.409 nan 8.150 nan 0.000 0.444 82 L N -1.041 120.037 121.223 -0.243 0.000 2.131 82 L HA -0.073 4.267 4.340 0.001 0.000 0.210 82 L C 2.230 178.974 176.870 -0.211 0.000 1.092 82 L CA 1.579 56.285 54.840 -0.223 0.000 0.759 82 L CB -0.604 41.362 42.059 -0.155 0.000 0.903 82 L HN 0.305 nan 8.230 nan 0.000 0.435 83 M N -1.411 118.070 119.600 -0.198 0.000 2.506 83 M HA 0.022 4.503 4.480 0.001 0.000 0.260 83 M C 0.729 176.930 176.300 -0.166 0.000 1.104 83 M CA 0.316 55.518 55.300 -0.164 0.000 1.112 83 M CB -0.595 31.913 32.600 -0.154 0.000 1.401 83 M HN -0.078 nan 8.290 nan 0.000 0.473 84 K N 2.108 122.379 120.400 -0.215 0.000 2.412 84 K HA 0.159 4.480 4.320 0.001 0.000 0.284 84 K C -2.306 174.219 176.600 -0.126 0.000 1.046 84 K CA -1.486 54.690 56.287 -0.185 0.000 0.999 84 K CB 0.146 32.523 32.500 -0.205 0.000 0.941 84 K HN -0.014 nan 8.250 nan 0.000 0.474 85 P HA -0.061 nan 4.420 nan 0.000 0.261 85 P C 0.404 177.715 177.300 0.018 0.000 1.165 85 P CA 0.414 63.497 63.100 -0.027 0.000 0.759 85 P CB 0.511 32.205 31.700 -0.011 0.000 0.772 86 S N 3.613 119.319 115.700 0.011 0.000 2.368 86 S HA -0.253 4.218 4.470 0.001 0.000 0.226 86 S C 1.750 176.416 174.600 0.110 0.000 1.044 86 S CA 1.288 59.522 58.200 0.057 0.000 1.062 86 S CB -0.487 62.733 63.200 0.033 0.000 0.931 86 S HN 0.526 nan 8.310 nan 0.000 0.440 87 R N 0.528 121.074 120.500 0.077 0.000 2.133 87 R HA -0.107 4.234 4.340 0.001 0.000 0.247 87 R C 1.959 178.329 176.300 0.117 0.000 1.151 87 R CA 1.335 57.485 56.100 0.084 0.000 0.971 87 R CB -0.500 29.832 30.300 0.054 0.000 0.866 87 R HN 0.429 nan 8.270 nan 0.000 0.447 88 L N -1.521 119.779 121.223 0.127 0.000 2.554 88 L HA 0.006 4.347 4.340 0.001 0.000 0.225 88 L C 1.935 178.965 176.870 0.267 0.000 1.104 88 L CA -0.047 54.890 54.840 0.161 0.000 0.866 88 L CB -0.318 41.799 42.059 0.096 0.000 1.047 88 L HN 0.099 nan 8.230 nan 0.000 0.468 89 Y N 1.948 122.315 120.300 0.112 0.000 2.070 89 Y HA -0.303 4.248 4.550 0.001 0.000 0.280 89 Y C 2.296 178.339 175.900 0.237 0.000 1.148 89 Y CA 1.717 59.906 58.100 0.148 0.000 1.125 89 Y CB -0.209 38.302 38.460 0.086 0.000 0.975 89 Y HN 0.195 nan 8.280 nan 0.000 0.492 90 D N -0.205 120.260 120.400 0.108 0.000 2.116 90 D HA -0.215 4.426 4.640 0.001 0.000 0.193 90 D C 2.286 178.649 176.300 0.105 0.000 0.998 90 D CA 1.738 55.756 54.000 0.030 0.000 0.836 90 D CB -0.725 40.128 40.800 0.089 0.000 0.951 90 D HN 0.441 nan 8.370 nan 0.000 0.449 91 A N -0.087 122.868 122.820 0.226 0.000 1.978 91 A HA -0.227 4.094 4.320 0.001 0.000 0.220 91 A C 2.180 180.014 177.584 0.415 0.000 1.170 91 A CA 1.393 53.665 52.037 0.392 0.000 0.636 91 A CB -0.977 18.294 19.000 0.452 0.000 0.810 91 A HN 0.387 nan 8.150 nan 0.000 0.448 92 Y N 0.568 120.998 120.300 0.216 0.000 2.163 92 Y HA -0.164 4.387 4.550 0.001 0.000 0.288 92 Y C 2.318 178.272 175.900 0.091 0.000 1.136 92 Y CA 2.102 60.316 58.100 0.190 0.000 1.147 92 Y CB -0.057 38.502 38.460 0.164 0.000 0.987 92 Y HN 0.296 nan 8.280 nan 0.000 0.509 93 E N 0.428 120.626 120.200 -0.003 0.000 2.106 93 E HA -0.159 4.192 4.350 0.001 0.000 0.192 93 E C 2.304 178.900 176.600 -0.007 0.000 0.984 93 E CA 1.251 57.620 56.400 -0.053 0.000 0.806 93 E CB -0.382 29.240 29.700 -0.130 0.000 0.750 93 E HN 0.559 nan 8.360 nan 0.000 0.458 94 L N 0.670 121.912 121.223 0.031 0.000 2.027 94 L HA -0.187 4.153 4.340 0.001 0.000 0.206 94 L C 2.559 179.459 176.870 0.048 0.000 1.074 94 L CA 1.211 56.077 54.840 0.045 0.000 0.745 94 L CB -0.431 41.664 42.059 0.060 0.000 0.898 94 L HN 0.047 nan 8.230 nan 0.000 0.433 95 K N -0.226 120.212 120.400 0.063 0.000 2.032 95 K HA -0.271 4.050 4.320 0.001 0.000 0.209 95 K C 2.216 178.716 176.600 -0.167 0.000 1.048 95 K CA 1.671 57.875 56.287 -0.138 0.000 0.927 95 K CB -0.541 31.512 32.500 -0.745 0.000 0.712 95 K HN 0.349 nan 8.250 nan 0.000 0.441 96 H N -1.052 117.836 119.070 -0.304 0.000 2.489 96 H HA -0.036 4.521 4.556 0.001 0.000 0.293 96 H C 1.166 176.409 175.328 -0.142 0.000 1.066 96 H CA 1.157 57.043 56.048 -0.271 0.000 1.305 96 H CB 0.242 29.774 29.762 -0.382 0.000 1.386 96 H HN 0.363 nan 8.280 nan 0.000 0.551 97 A N 0.098 122.821 122.820 -0.162 0.000 2.132 97 A HA 0.115 4.435 4.320 0.001 0.000 0.213 97 A C 2.256 179.775 177.584 -0.109 0.000 1.154 97 A CA -0.001 51.946 52.037 -0.151 0.000 0.753 97 A CB 0.001 18.971 19.000 -0.050 0.000 0.826 97 A HN 0.349 nan 8.150 nan 0.000 0.469 98 L N -0.690 120.479 121.223 -0.089 0.000 2.269 98 L HA 0.131 4.471 4.340 0.001 0.000 0.200 98 L C 1.208 178.036 176.870 -0.072 0.000 1.069 98 L CA 0.092 54.895 54.840 -0.061 0.000 0.804 98 L CB -0.324 41.717 42.059 -0.031 0.000 0.987 98 L HN 0.303 nan 8.230 nan 0.000 0.468 99 K N 1.696 122.043 120.400 -0.089 0.000 2.539 99 K HA 0.016 4.337 4.320 0.001 0.000 0.271 99 K C 0.168 176.721 176.600 -0.080 0.000 1.004 99 K CA 0.920 57.158 56.287 -0.083 0.000 1.117 99 K CB -0.249 32.200 32.500 -0.086 0.000 0.815 99 K HN 0.301 nan 8.250 nan 0.000 0.481 100 G N 2.505 111.272 108.800 -0.055 0.000 2.764 100 G HA2 -0.074 3.886 3.960 0.001 0.000 0.686 100 G HA3 -0.074 3.886 3.960 0.001 0.000 0.686 100 G C 0.680 175.553 174.900 -0.045 0.000 1.258 100 G CA -0.033 45.039 45.100 -0.048 0.000 0.846 100 G HN 1.048 nan 8.290 nan 0.000 0.596 101 A N 1.746 124.546 122.820 -0.034 0.000 1.894 101 A HA 0.202 4.523 4.320 0.001 0.000 0.220 101 A C 2.305 179.870 177.584 -0.031 0.000 1.237 101 A CA 2.758 54.778 52.037 -0.029 0.000 0.660 101 A CB -0.807 18.179 19.000 -0.024 0.000 0.835 101 A HN 2.587 nan 8.150 nan 0.000 0.461 102 G N 0.062 108.840 108.800 -0.037 0.000 2.394 102 G HA2 0.444 4.405 3.960 0.001 0.000 0.298 102 G HA3 0.444 4.405 3.960 0.001 0.000 0.298 102 G C -0.004 174.867 174.900 -0.048 0.000 1.087 102 G CA 0.200 45.276 45.100 -0.039 0.000 1.035 102 G HN 0.272 nan 8.290 nan 0.000 0.420 103 T N 1.593 116.125 114.554 -0.037 0.000 2.898 103 T HA 0.078 4.429 4.350 0.001 0.000 0.301 103 T C 0.160 174.838 174.700 -0.036 0.000 1.049 103 T CA 0.193 62.272 62.100 -0.036 0.000 1.095 103 T CB 1.157 70.021 68.868 -0.006 0.000 0.976 103 T HN 0.487 nan 8.240 nan 0.000 0.539 104 D N 1.614 121.989 120.400 -0.042 0.000 2.499 104 D HA 0.206 4.846 4.640 0.001 0.000 0.225 104 D C 0.754 177.064 176.300 0.017 0.000 1.124 104 D CA -0.368 53.618 54.000 -0.024 0.000 0.938 104 D CB 0.694 41.470 40.800 -0.040 0.000 1.014 104 D HN 0.387 nan 8.370 nan 0.000 0.517 105 E N 1.859 122.073 120.200 0.023 0.000 2.085 105 E HA -0.181 4.170 4.350 0.001 0.000 0.194 105 E C 1.743 178.391 176.600 0.081 0.000 0.994 105 E CA 0.875 57.316 56.400 0.069 0.000 0.801 105 E CB 0.126 29.787 29.700 -0.065 0.000 0.743 105 E HN 0.314 nan 8.360 nan 0.000 0.453 106 K N 0.617 121.037 120.400 0.034 0.000 2.059 106 K HA -0.194 4.127 4.320 0.001 0.000 0.212 106 K C 2.010 178.650 176.600 0.067 0.000 1.050 106 K CA 1.517 57.830 56.287 0.044 0.000 0.927 106 K CB -0.392 32.123 32.500 0.025 0.000 0.714 106 K HN 0.090 nan 8.250 nan 0.000 0.447 107 V N 1.741 121.686 119.914 0.052 0.000 2.358 107 V HA -0.247 3.874 4.120 0.001 0.000 0.246 107 V C 2.466 178.594 176.094 0.058 0.000 1.047 107 V CA 1.458 63.783 62.300 0.041 0.000 1.035 107 V CB -0.341 31.503 31.823 0.034 0.000 0.658 107 V HN 0.268 nan 8.190 nan 0.000 0.452 108 L N -0.431 120.834 121.223 0.071 0.000 1.989 108 L HA -0.210 4.131 4.340 0.001 0.000 0.211 108 L C 2.633 179.556 176.870 0.088 0.000 1.071 108 L CA 2.161 57.039 54.840 0.064 0.000 0.749 108 L CB -1.267 40.837 42.059 0.075 0.000 0.890 108 L HN 0.328 nan 8.230 nan 0.000 0.431 109 T N -0.899 113.755 114.554 0.166 0.000 2.622 109 T HA -0.267 4.084 4.350 0.001 0.000 0.266 109 T C 1.752 176.540 174.700 0.148 0.000 1.047 109 T CA 1.740 63.949 62.100 0.181 0.000 1.159 109 T CB -0.233 68.772 68.868 0.229 0.000 0.863 109 T HN 0.400 nan 8.240 nan 0.000 0.422 110 E N 0.538 120.848 120.200 0.183 0.000 2.048 110 E HA -0.183 4.168 4.350 0.001 0.000 0.202 110 E C 2.191 178.904 176.600 0.188 0.000 1.021 110 E CA 1.553 58.105 56.400 0.254 0.000 0.825 110 E CB -0.299 29.512 29.700 0.185 0.000 0.756 110 E HN 0.494 nan 8.360 nan 0.000 0.454 111 I N 0.453 121.090 120.570 0.112 0.000 2.163 111 I HA -0.265 3.906 4.170 0.001 0.000 0.240 111 I C 2.525 178.676 176.117 0.057 0.000 1.081 111 I CA 1.053 62.401 61.300 0.080 0.000 1.353 111 I CB -0.229 37.799 38.000 0.046 0.000 1.054 111 I HN 0.227 nan 8.210 nan 0.000 0.407 112 I N 0.777 121.365 120.570 0.031 0.000 2.315 112 I HA -0.228 3.943 4.170 0.001 0.000 0.248 112 I C 2.650 178.765 176.117 -0.003 0.000 1.117 112 I CA 1.191 62.491 61.300 -0.001 0.000 1.404 112 I CB -0.401 37.577 38.000 -0.036 0.000 1.071 112 I HN 0.163 nan 8.210 nan 0.000 0.419 113 A N 0.060 122.880 122.820 -0.001 0.000 2.066 113 A HA -0.110 4.211 4.320 0.001 0.000 0.218 113 A C 2.240 179.788 177.584 -0.059 0.000 1.157 113 A CA 1.620 53.627 52.037 -0.050 0.000 0.670 113 A CB -0.368 18.568 19.000 -0.107 0.000 0.804 113 A HN 0.484 nan 8.150 nan 0.000 0.453 114 S N -1.916 113.791 115.700 0.012 0.000 2.578 114 S HA 0.399 4.869 4.470 0.001 0.000 0.231 114 S C 0.289 174.934 174.600 0.075 0.000 0.994 114 S CA -0.533 57.702 58.200 0.059 0.000 0.956 114 S CB 0.149 63.466 63.200 0.195 0.000 0.870 114 S HN 0.237 nan 8.310 nan 0.000 0.494 115 R N 3.247 123.779 120.500 0.055 0.000 2.346 115 R HA 0.493 4.834 4.340 0.001 0.000 0.311 115 R C 0.207 176.531 176.300 0.039 0.000 0.983 115 R CA -0.214 55.919 56.100 0.055 0.000 0.880 115 R CB 1.156 31.487 30.300 0.053 0.000 1.100 115 R HN 0.451 nan 8.270 nan 0.000 0.453 116 T N 0.761 115.340 114.554 0.042 0.000 2.900 116 T HA 0.148 4.499 4.350 0.001 0.000 0.307 116 T C -1.604 173.111 174.700 0.025 0.000 1.065 116 T CA -1.381 60.738 62.100 0.031 0.000 1.105 116 T CB 0.830 69.718 68.868 0.034 0.000 0.979 116 T HN 0.275 nan 8.240 nan 0.000 0.544 117 P HA -0.233 nan 4.420 nan 0.000 0.219 117 P C 1.333 178.644 177.300 0.018 0.000 1.161 117 P CA 1.661 64.769 63.100 0.013 0.000 0.909 117 P CB -0.019 31.686 31.700 0.009 0.000 0.793 118 E N -0.325 119.888 120.200 0.022 0.000 2.070 118 E HA -0.219 4.132 4.350 0.001 0.000 0.197 118 E C 1.966 178.585 176.600 0.032 0.000 1.004 118 E CA 1.495 57.910 56.400 0.025 0.000 0.805 118 E CB -0.858 28.857 29.700 0.026 0.000 0.744 118 E HN 0.480 nan 8.360 nan 0.000 0.451 119 E N 0.274 120.496 120.200 0.037 0.000 2.072 119 E HA -0.100 4.251 4.350 0.001 0.000 0.191 119 E C 2.179 178.805 176.600 0.044 0.000 0.985 119 E CA 0.664 57.092 56.400 0.046 0.000 0.801 119 E CB -0.119 29.613 29.700 0.053 0.000 0.750 119 E HN 0.217 nan 8.360 nan 0.000 0.452 120 L N 1.050 122.293 121.223 0.032 0.000 2.056 120 L HA -0.174 4.167 4.340 0.001 0.000 0.207 120 L C 2.716 179.599 176.870 0.022 0.000 1.078 120 L CA 1.358 56.212 54.840 0.022 0.000 0.749 120 L CB -0.396 41.668 42.059 0.008 0.000 0.901 120 L HN 0.145 nan 8.230 nan 0.000 0.433 121 R N 0.237 120.751 120.500 0.022 0.000 2.148 121 R HA -0.044 4.297 4.340 0.001 0.000 0.227 121 R C 2.201 178.523 176.300 0.037 0.000 1.103 121 R CA 1.079 57.194 56.100 0.024 0.000 0.983 121 R CB -0.651 29.660 30.300 0.019 0.000 0.874 121 R HN 0.209 nan 8.270 nan 0.000 0.451 122 A N 1.935 124.780 122.820 0.043 0.000 1.898 122 A HA -0.049 4.271 4.320 0.001 0.000 0.216 122 A C 2.216 179.844 177.584 0.074 0.000 1.181 122 A CA 1.135 53.205 52.037 0.054 0.000 0.620 122 A CB -0.429 18.603 19.000 0.053 0.000 0.819 122 A HN 0.278 nan 8.150 nan 0.000 0.442 123 I N -0.230 120.386 120.570 0.077 0.000 2.179 123 I HA -0.302 3.869 4.170 0.001 0.000 0.242 123 I C 2.469 178.660 176.117 0.124 0.000 1.088 123 I CA 1.657 63.020 61.300 0.105 0.000 1.357 123 I CB -0.237 37.812 38.000 0.082 0.000 1.051 123 I HN 0.286 nan 8.210 nan 0.000 0.409 124 K N 0.103 120.546 120.400 0.072 0.000 2.063 124 K HA -0.294 4.027 4.320 0.001 0.000 0.208 124 K C 2.164 178.837 176.600 0.122 0.000 1.048 124 K CA 1.765 58.091 56.287 0.065 0.000 0.928 124 K CB -0.280 32.231 32.500 0.019 0.000 0.713 124 K HN 0.371 nan 8.250 nan 0.000 0.442 125 Q N 0.419 120.277 119.800 0.096 0.000 2.046 125 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 125 Q C 2.084 178.149 176.000 0.108 0.000 0.975 125 Q CA 1.558 57.414 55.803 0.090 0.000 0.836 125 Q CB -0.111 28.664 28.738 0.061 0.000 0.896 125 Q HN 0.346 nan 8.270 nan 0.000 0.428 126 A N -0.181 122.708 122.820 0.115 0.000 1.883 126 A HA -0.240 4.081 4.320 0.001 0.000 0.217 126 A C 1.928 179.595 177.584 0.138 0.000 1.186 126 A CA 1.585 53.684 52.037 0.104 0.000 0.624 126 A CB -1.172 17.894 19.000 0.110 0.000 0.822 126 A HN 0.680 nan 8.150 nan 0.000 0.444 127 Y N 0.404 120.767 120.300 0.105 0.000 2.165 127 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 127 Y C 2.324 178.334 175.900 0.184 0.000 1.155 127 Y CA 2.333 60.557 58.100 0.207 0.000 1.164 127 Y CB -0.279 38.297 38.460 0.195 0.000 0.978 127 Y HN 0.502 nan 8.280 nan 0.000 0.513 128 E N -0.235 120.167 120.200 0.337 0.000 2.150 128 E HA -0.185 4.166 4.350 0.001 0.000 0.193 128 E C 1.954 178.598 176.600 0.073 0.000 0.985 128 E CA 1.256 57.781 56.400 0.209 0.000 0.814 128 E CB -0.025 29.777 29.700 0.170 0.000 0.752 128 E HN 0.642 nan 8.360 nan 0.000 0.466 129 E N 0.097 120.317 120.200 0.033 0.000 2.047 129 E HA -0.168 4.182 4.350 0.001 0.000 0.191 129 E C 2.068 178.598 176.600 -0.117 0.000 0.987 129 E CA 0.866 57.251 56.400 -0.026 0.000 0.799 129 E CB 0.066 29.755 29.700 -0.018 0.000 0.752 129 E HN 0.194 nan 8.360 nan 0.000 0.449 130 E N -0.040 120.012 120.200 -0.246 0.000 2.047 130 E HA -0.143 4.208 4.350 0.001 0.000 0.191 130 E C 1.581 177.841 176.600 -0.566 0.000 0.987 130 E CA 1.269 57.346 56.400 -0.540 0.000 0.799 130 E CB 0.006 29.107 29.700 -0.997 0.000 0.752 130 E HN 0.408 nan 8.360 nan 0.000 0.449 131 Y N -1.269 118.929 120.300 -0.170 0.000 2.430 131 Y HA 0.314 4.865 4.550 0.001 0.000 0.248 131 Y C 1.594 177.438 175.900 -0.094 0.000 1.108 131 Y CA 0.298 58.282 58.100 -0.193 0.000 1.264 131 Y CB 0.652 38.854 38.460 -0.430 0.000 1.172 131 Y HN 0.116 nan 8.280 nan 0.000 0.520 132 G N 0.492 109.328 108.800 0.061 0.000 2.166 132 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 132 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 132 G C 0.207 175.169 174.900 0.102 0.000 0.986 132 G CA 0.606 45.747 45.100 0.068 0.000 0.683 132 G HN 0.275 nan 8.290 nan 0.000 0.527 133 S N -0.105 115.690 115.700 0.159 0.000 2.549 133 S HA 0.521 4.992 4.470 0.001 0.000 0.297 133 S C 0.093 174.872 174.600 0.298 0.000 1.115 133 S CA -0.710 57.618 58.200 0.212 0.000 1.059 133 S CB 1.281 64.641 63.200 0.266 0.000 1.046 133 S HN 0.437 nan 8.310 nan 0.000 0.506 134 N N 2.545 121.358 118.700 0.190 0.000 2.430 134 N HA 0.049 4.789 4.740 0.001 0.000 0.265 134 N C 0.923 176.468 175.510 0.059 0.000 1.100 134 N CA -0.299 52.830 53.050 0.132 0.000 0.961 134 N CB 0.843 39.366 38.487 0.061 0.000 1.075 134 N HN 0.534 nan 8.380 nan 0.000 0.478 135 L N 5.056 126.220 121.223 -0.099 0.000 1.989 135 L HA -0.132 4.209 4.340 0.001 0.000 0.211 135 L C 2.174 178.883 176.870 -0.268 0.000 1.071 135 L CA 1.906 56.437 54.840 -0.515 0.000 0.749 135 L CB -0.718 40.911 42.059 -0.716 0.000 0.890 135 L HN 0.708 nan 8.230 nan 0.000 0.431 136 E N -0.631 119.475 120.200 -0.156 0.000 2.049 136 E HA -0.286 4.065 4.350 0.001 0.000 0.198 136 E C 1.816 178.367 176.600 -0.082 0.000 1.007 136 E CA 1.817 58.152 56.400 -0.109 0.000 0.809 136 E CB -0.115 29.543 29.700 -0.071 0.000 0.749 136 E HN 0.604 nan 8.360 nan 0.000 0.450 137 D N 0.609 120.978 120.400 -0.050 0.000 2.123 137 D HA -0.163 4.478 4.640 0.001 0.000 0.196 137 D C 1.624 177.907 176.300 -0.029 0.000 0.992 137 D CA 1.108 55.091 54.000 -0.027 0.000 0.833 137 D CB -0.434 40.366 40.800 0.000 0.000 0.954 137 D HN 0.214 nan 8.370 nan 0.000 0.455 138 D N 0.019 120.401 120.400 -0.030 0.000 2.117 138 D HA -0.098 4.543 4.640 0.001 0.000 0.197 138 D C 2.301 178.569 176.300 -0.054 0.000 0.987 138 D CA 0.395 54.382 54.000 -0.022 0.000 0.829 138 D CB -0.275 40.536 40.800 0.017 0.000 0.961 138 D HN 0.070 nan 8.370 nan 0.000 0.460 139 V N 0.530 120.386 119.914 -0.097 0.000 2.295 139 V HA -0.193 3.928 4.120 0.001 0.000 0.246 139 V C 2.663 178.710 176.094 -0.078 0.000 1.049 139 V CA 0.933 63.173 62.300 -0.100 0.000 1.024 139 V CB -0.433 31.306 31.823 -0.139 0.000 0.648 139 V HN 0.056 nan 8.190 nan 0.000 0.447 140 V N 1.015 120.886 119.914 -0.072 0.000 2.324 140 V HA -0.253 3.868 4.120 0.001 0.000 0.250 140 V C 2.596 178.667 176.094 -0.038 0.000 1.060 140 V CA 2.319 64.585 62.300 -0.056 0.000 1.042 140 V CB -1.300 30.494 31.823 -0.049 0.000 0.650 140 V HN 0.641 nan 8.190 nan 0.000 0.450 141 G N -0.933 107.849 108.800 -0.031 0.000 2.448 141 G HA2 -0.208 3.753 3.960 0.001 0.000 0.219 141 G HA3 -0.208 3.753 3.960 0.001 0.000 0.219 141 G C 0.970 175.860 174.900 -0.017 0.000 1.127 141 G CA 1.113 46.201 45.100 -0.020 0.000 0.766 141 G HN 0.582 nan 8.290 nan 0.000 0.552 142 D N -1.109 119.280 120.400 -0.018 0.000 2.433 142 D HA 0.180 4.821 4.640 0.001 0.000 0.211 142 D C 1.285 177.595 176.300 0.016 0.000 1.114 142 D CA 0.517 54.513 54.000 -0.007 0.000 0.837 142 D CB 0.823 41.616 40.800 -0.012 0.000 0.984 142 D HN 0.395 nan 8.370 nan 0.000 0.505 143 T N -2.275 112.287 114.554 0.015 0.000 2.858 143 T HA 0.802 5.152 4.350 0.001 0.000 0.285 143 T C -0.147 174.574 174.700 0.034 0.000 1.052 143 T CA -0.685 61.452 62.100 0.062 0.000 1.009 143 T CB 2.145 71.038 68.868 0.042 0.000 1.241 143 T HN -0.031 nan 8.240 nan 0.000 0.542 144 S N -1.569 114.172 115.700 0.069 0.000 2.643 144 S HA 0.794 5.264 4.470 0.001 0.000 0.270 144 S C 0.572 175.186 174.600 0.023 0.000 1.166 144 S CA -0.220 57.990 58.200 0.017 0.000 0.815 144 S CB 0.798 63.998 63.200 0.000 0.000 1.139 144 S HN 2.442 nan 8.310 nan 0.000 0.472 145 G N 0.767 109.530 108.800 -0.062 0.000 2.578 145 G HA2 -0.295 3.666 3.960 0.001 0.000 0.275 145 G HA3 -0.295 3.666 3.960 0.001 0.000 0.275 145 G C 0.201 175.025 174.900 -0.126 0.000 1.271 145 G CA 0.786 45.794 45.100 -0.152 0.000 0.941 145 G HN 1.157 nan 8.290 nan 0.000 0.564 146 Y N -0.805 119.520 120.300 0.042 0.000 2.352 146 Y HA 0.049 4.600 4.550 0.001 0.000 0.292 146 Y C 2.574 178.513 175.900 0.065 0.000 1.136 146 Y CA 1.962 60.084 58.100 0.037 0.000 1.227 146 Y CB -0.620 37.854 38.460 0.024 0.000 0.991 146 Y HN 0.570 nan 8.280 nan 0.000 0.545 147 Y N 1.302 121.664 120.300 0.105 0.000 2.128 147 Y HA -0.347 4.204 4.550 0.001 0.000 0.284 147 Y C 2.637 178.551 175.900 0.022 0.000 1.154 147 Y CA 2.194 60.322 58.100 0.046 0.000 1.149 147 Y CB -0.744 37.727 38.460 0.018 0.000 0.976 147 Y HN 0.227 nan 8.280 nan 0.000 0.505 148 Q N 0.038 119.788 119.800 -0.083 0.000 2.061 148 Q HA -0.263 4.078 4.340 0.001 0.000 0.204 148 Q C 2.509 178.431 176.000 -0.129 0.000 0.984 148 Q CA 1.734 57.438 55.803 -0.164 0.000 0.846 148 Q CB -0.278 28.415 28.738 -0.075 0.000 0.902 148 Q HN 0.376 nan 8.270 nan 0.000 0.421 149 R N -0.192 120.279 120.500 -0.047 0.000 2.083 149 R HA -0.136 4.204 4.340 0.001 0.000 0.237 149 R C 2.297 178.589 176.300 -0.012 0.000 1.137 149 R CA 1.472 57.567 56.100 -0.007 0.000 0.951 149 R CB -0.392 29.950 30.300 0.070 0.000 0.851 149 R HN 0.396 nan 8.270 nan 0.000 0.434 150 M N 0.749 120.347 119.600 -0.003 0.000 2.086 150 M HA -0.149 4.332 4.480 0.001 0.000 0.261 150 M C 2.292 178.543 176.300 -0.082 0.000 1.067 150 M CA 1.467 56.758 55.300 -0.015 0.000 1.116 150 M CB -0.768 31.842 32.600 0.017 0.000 1.348 150 M HN 0.141 nan 8.290 nan 0.000 0.407 151 L N -1.160 119.951 121.223 -0.187 0.000 2.042 151 L HA -0.228 4.112 4.340 0.001 0.000 0.210 151 L C 2.387 179.175 176.870 -0.136 0.000 1.076 151 L CA 0.947 55.660 54.840 -0.212 0.000 0.749 151 L CB -0.918 40.925 42.059 -0.360 0.000 0.893 151 L HN 0.081 nan 8.230 nan 0.000 0.432 152 V N -0.616 119.228 119.914 -0.117 0.000 2.332 152 V HA -0.259 3.862 4.120 0.001 0.000 0.248 152 V C 2.463 178.524 176.094 -0.054 0.000 1.055 152 V CA 1.490 63.742 62.300 -0.080 0.000 1.038 152 V CB -0.213 31.570 31.823 -0.065 0.000 0.651 152 V HN 0.187 nan 8.190 nan 0.000 0.450 153 V N -0.249 119.640 119.914 -0.041 0.000 2.287 153 V HA -0.277 3.844 4.120 0.001 0.000 0.248 153 V C 2.292 178.370 176.094 -0.026 0.000 1.053 153 V CA 2.205 64.491 62.300 -0.022 0.000 1.027 153 V CB -0.469 31.351 31.823 -0.005 0.000 0.646 153 V HN 0.454 nan 8.190 nan 0.000 0.447 154 L N -0.901 120.301 121.223 -0.036 0.000 2.083 154 L HA -0.177 4.164 4.340 0.001 0.000 0.209 154 L C 2.298 179.147 176.870 -0.035 0.000 1.083 154 L CA 1.405 56.225 54.840 -0.032 0.000 0.752 154 L CB -0.484 41.551 42.059 -0.040 0.000 0.899 154 L HN 0.297 nan 8.230 nan 0.000 0.433 155 L N -0.515 120.678 121.223 -0.050 0.000 2.362 155 L HA -0.149 4.191 4.340 0.001 0.000 0.219 155 L C 2.479 179.328 176.870 -0.035 0.000 1.134 155 L CA 0.291 55.101 54.840 -0.050 0.000 0.807 155 L CB -0.387 41.628 42.059 -0.073 0.000 0.927 155 L HN 0.345 nan 8.230 nan 0.000 0.447 156 Q N 0.416 120.198 119.800 -0.029 0.000 2.364 156 Q HA -0.069 4.271 4.340 0.001 0.000 0.209 156 Q C 1.362 177.354 176.000 -0.013 0.000 0.977 156 Q CA 0.838 56.629 55.803 -0.019 0.000 0.885 156 Q CB -0.410 28.318 28.738 -0.016 0.000 0.941 156 Q HN 0.439 nan 8.270 nan 0.000 0.464 157 A N 1.673 124.486 122.820 -0.013 0.000 2.560 157 A HA -0.223 4.098 4.320 0.001 0.000 0.299 157 A C 0.687 178.268 177.584 -0.004 0.000 1.484 157 A CA 1.089 53.123 52.037 -0.006 0.000 0.749 157 A CB -1.922 17.076 19.000 -0.002 0.000 1.072 157 A HN 0.374 nan 8.150 nan 0.000 0.426 158 N N -0.872 117.824 118.700 -0.007 0.000 2.118 158 N HA 0.072 4.812 4.740 0.001 0.000 0.226 158 N C 0.392 175.896 175.510 -0.009 0.000 1.305 158 N CA 0.258 53.304 53.050 -0.008 0.000 0.890 158 N CB 0.297 38.779 38.487 -0.009 0.000 1.118 158 N HN 0.750 nan 8.380 nan 0.000 0.511 159 R N 1.178 121.673 120.500 -0.008 0.000 2.638 159 R HA -0.035 4.305 4.340 0.001 0.000 0.268 159 R C -0.729 175.562 176.300 -0.015 0.000 1.006 159 R CA -0.018 56.075 56.100 -0.010 0.000 1.088 159 R CB 0.234 30.530 30.300 -0.006 0.000 0.950 159 R HN 0.049 nan 8.270 nan 0.000 0.419 160 D N 5.347 125.732 120.400 -0.024 0.000 2.571 160 D HA -0.000 4.641 4.640 0.001 0.000 0.231 160 D C -2.144 174.142 176.300 -0.023 0.000 1.133 160 D CA -0.406 53.575 54.000 -0.033 0.000 0.862 160 D CB 0.476 41.241 40.800 -0.059 0.000 1.179 160 D HN 0.379 nan 8.370 nan 0.000 0.474 161 P HA 0.125 nan 4.420 nan 0.000 0.278 161 P C -0.534 176.759 177.300 -0.012 0.000 1.238 161 P CA -0.509 62.583 63.100 -0.012 0.000 0.794 161 P CB 0.588 32.282 31.700 -0.010 0.000 0.955 162 D N 0.651 121.049 120.400 -0.004 0.000 2.450 162 D HA 0.224 4.865 4.640 0.001 0.000 0.247 162 D C 0.513 176.813 176.300 -0.000 0.000 1.162 162 D CA 1.040 55.040 54.000 0.001 0.000 0.879 162 D CB 0.192 40.994 40.800 0.004 0.000 1.163 162 D HN 0.198 nan 8.370 nan 0.000 0.472 163 T N -0.044 114.512 114.554 0.002 0.000 2.654 163 T HA 0.618 4.969 4.350 0.001 0.000 0.289 163 T C -1.153 173.552 174.700 0.007 0.000 1.062 163 T CA -0.542 61.558 62.100 -0.001 0.000 1.041 163 T CB 0.817 69.678 68.868 -0.012 0.000 1.417 163 T HN 0.308 nan 8.240 nan 0.000 0.510 164 A N 1.521 124.344 122.820 0.005 0.000 2.566 164 A HA 0.352 4.672 4.320 0.001 0.000 0.245 164 A C 0.135 177.731 177.584 0.021 0.000 1.056 164 A CA 0.148 52.191 52.037 0.010 0.000 0.757 164 A CB -0.751 18.252 19.000 0.005 0.000 0.979 164 A HN 0.691 nan 8.150 nan 0.000 0.508 165 I N 2.192 122.779 120.570 0.028 0.000 2.416 165 I HA 0.201 4.372 4.170 0.001 0.000 0.288 165 I C -0.131 176.016 176.117 0.049 0.000 1.051 165 I CA 0.049 61.379 61.300 0.050 0.000 1.375 165 I CB 0.937 38.957 38.000 0.032 0.000 1.407 165 I HN 0.659 nan 8.210 nan 0.000 0.516 166 D N 5.351 125.799 120.400 0.081 0.000 2.349 166 D HA 0.207 4.848 4.640 0.001 0.000 0.232 166 D C 0.491 176.832 176.300 0.069 0.000 1.071 166 D CA -0.237 53.800 54.000 0.062 0.000 0.832 166 D CB 1.071 41.901 40.800 0.050 0.000 1.086 166 D HN 0.450 nan 8.370 nan 0.000 0.504 167 D N 2.715 123.138 120.400 0.039 0.000 2.178 167 D HA -0.117 4.524 4.640 0.001 0.000 0.201 167 D C 1.805 178.126 176.300 0.036 0.000 0.980 167 D CA 1.178 55.194 54.000 0.027 0.000 0.842 167 D CB 0.019 40.828 40.800 0.015 0.000 0.948 167 D HN 0.530 nan 8.370 nan 0.000 0.472 168 A N 0.554 123.397 122.820 0.039 0.000 1.877 168 A HA -0.194 4.127 4.320 0.001 0.000 0.216 168 A C 2.124 179.743 177.584 0.059 0.000 1.186 168 A CA 1.200 53.261 52.037 0.040 0.000 0.620 168 A CB -0.426 18.591 19.000 0.030 0.000 0.822 168 A HN 0.046 nan 8.150 nan 0.000 0.443 169 Q N -0.171 119.680 119.800 0.085 0.000 2.084 169 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 169 Q C 2.332 178.455 176.000 0.205 0.000 0.978 169 Q CA 1.620 57.507 55.803 0.139 0.000 0.844 169 Q CB -0.733 28.091 28.738 0.142 0.000 0.898 169 Q HN 0.464 nan 8.270 nan 0.000 0.426 170 V N 0.851 120.856 119.914 0.151 0.000 2.295 170 V HA -0.249 3.872 4.120 0.001 0.000 0.246 170 V C 2.330 178.435 176.094 0.019 0.000 1.049 170 V CA 2.150 64.444 62.300 -0.009 0.000 1.024 170 V CB -0.541 31.223 31.823 -0.097 0.000 0.648 170 V HN 0.443 nan 8.190 nan 0.000 0.447 171 E N -0.317 119.905 120.200 0.037 0.000 2.110 171 E HA -0.245 4.106 4.350 0.001 0.000 0.193 171 E C 2.207 178.845 176.600 0.064 0.000 0.988 171 E CA 1.278 57.705 56.400 0.044 0.000 0.804 171 E CB -0.097 29.625 29.700 0.036 0.000 0.745 171 E HN 0.468 nan 8.360 nan 0.000 0.458 172 L N 1.245 122.507 121.223 0.066 0.000 1.994 172 L HA -0.209 4.132 4.340 0.001 0.000 0.208 172 L C 1.930 178.844 176.870 0.073 0.000 1.071 172 L CA 1.894 56.773 54.840 0.065 0.000 0.745 172 L CB -0.212 41.881 42.059 0.056 0.000 0.892 172 L HN 0.129 nan 8.230 nan 0.000 0.431 173 D N -0.646 119.808 120.400 0.089 0.000 2.117 173 D HA -0.140 4.500 4.640 0.001 0.000 0.198 173 D C 2.181 178.528 176.300 0.079 0.000 0.982 173 D CA 1.366 55.416 54.000 0.084 0.000 0.828 173 D CB -0.096 40.793 40.800 0.149 0.000 0.967 173 D HN 0.448 nan 8.370 nan 0.000 0.464 174 A N 1.111 123.992 122.820 0.102 0.000 1.908 174 A HA -0.227 4.094 4.320 0.001 0.000 0.218 174 A C 2.134 179.862 177.584 0.240 0.000 1.181 174 A CA 1.377 53.521 52.037 0.179 0.000 0.627 174 A CB -0.462 18.625 19.000 0.145 0.000 0.818 174 A HN 0.112 nan 8.150 nan 0.000 0.445 175 Q N -0.683 119.225 119.800 0.179 0.000 2.084 175 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 175 Q C 2.492 178.598 176.000 0.175 0.000 0.978 175 Q CA 1.598 57.528 55.803 0.211 0.000 0.844 175 Q CB -0.708 28.114 28.738 0.140 0.000 0.898 175 Q HN 0.663 nan 8.270 nan 0.000 0.426 176 A N 0.955 123.830 122.820 0.091 0.000 1.908 176 A HA -0.167 4.154 4.320 0.001 0.000 0.218 176 A C 2.255 179.820 177.584 -0.032 0.000 1.181 176 A CA 1.229 53.280 52.037 0.023 0.000 0.627 176 A CB -0.781 18.215 19.000 -0.008 0.000 0.818 176 A HN 0.327 nan 8.150 nan 0.000 0.445 177 L N -2.081 119.101 121.223 -0.068 0.000 2.046 177 L HA -0.154 4.187 4.340 0.001 0.000 0.208 177 L C 2.523 179.438 176.870 0.075 0.000 1.077 177 L CA 1.358 56.025 54.840 -0.288 0.000 0.747 177 L CB -0.565 41.262 42.059 -0.385 0.000 0.896 177 L HN 0.454 nan 8.230 nan 0.000 0.432 178 F N 1.138 121.209 119.950 0.202 0.000 2.134 178 F HA -0.238 4.289 4.527 0.001 0.000 0.299 178 F C 2.633 178.516 175.800 0.138 0.000 1.097 178 F CA 1.801 59.975 58.000 0.291 0.000 1.264 178 F CB -0.467 38.648 39.000 0.191 0.000 1.001 178 F HN 0.054 nan 8.300 nan 0.000 0.479 179 Q N 0.210 120.065 119.800 0.093 0.000 2.167 179 Q HA 0.005 4.345 4.340 0.001 0.000 0.202 179 Q C 2.096 178.107 176.000 0.019 0.000 0.970 179 Q CA 1.656 57.438 55.803 -0.036 0.000 0.855 179 Q CB -0.455 28.272 28.738 -0.017 0.000 0.911 179 Q HN 0.363 nan 8.270 nan 0.000 0.438 180 A N -1.042 121.802 122.820 0.039 0.000 2.066 180 A HA 0.187 4.508 4.320 0.001 0.000 0.218 180 A C 1.697 179.441 177.584 0.266 0.000 1.157 180 A CA 1.273 53.359 52.037 0.081 0.000 0.670 180 A CB -0.416 18.552 19.000 -0.053 0.000 0.804 180 A HN 0.497 nan 8.150 nan 0.000 0.453 181 G N -1.291 107.693 108.800 0.307 0.000 2.495 181 G HA2 0.163 4.123 3.960 0.001 0.000 0.219 181 G HA3 0.163 4.123 3.960 0.001 0.000 0.219 181 G C 1.072 176.083 174.900 0.185 0.000 1.875 181 G CA 0.395 45.720 45.100 0.375 0.000 0.757 181 G HN 0.206 nan 8.290 nan 0.000 0.682 182 E N 0.661 121.006 120.200 0.241 0.000 2.150 182 E HA 0.029 4.380 4.350 0.001 0.000 0.193 182 E C 2.525 179.150 176.600 0.041 0.000 0.985 182 E CA 0.493 56.985 56.400 0.153 0.000 0.814 182 E CB -0.026 29.888 29.700 0.356 0.000 0.752 182 E HN 0.352 nan 8.360 nan 0.000 0.466 183 L N 0.291 121.468 121.223 -0.077 0.000 2.418 183 L HA 0.046 4.387 4.340 0.001 0.000 0.218 183 L C 1.405 178.258 176.870 -0.028 0.000 1.125 183 L CA 0.342 55.088 54.840 -0.156 0.000 0.835 183 L CB 0.037 41.885 42.059 -0.351 0.000 0.953 183 L HN -0.108 nan 8.230 nan 0.000 0.454 184 K N 0.047 120.463 120.400 0.026 0.000 2.159 184 K HA 0.047 4.368 4.320 0.001 0.000 0.266 184 K C -0.959 175.714 176.600 0.123 0.000 0.975 184 K CA -0.793 55.544 56.287 0.082 0.000 0.865 184 K CB 0.978 33.525 32.500 0.078 0.000 1.087 184 K HN -0.084 nan 8.250 nan 0.000 0.446 185 W N 5.632 126.926 121.300 -0.010 0.000 2.489 185 W HA 0.217 4.877 4.660 0.001 0.000 0.327 185 W C 0.573 177.089 176.519 -0.006 0.000 1.436 185 W CA 2.016 59.356 57.345 -0.008 0.000 1.315 185 W CB -0.319 29.137 29.460 -0.007 0.000 1.373 185 W HN 0.974 nan 8.180 nan 0.000 0.557 186 G N 3.772 112.295 108.800 -0.461 0.000 2.553 186 G HA2 -0.125 3.836 3.960 0.001 0.000 0.242 186 G HA3 -0.125 3.836 3.960 0.001 0.000 0.242 186 G C -0.547 174.247 174.900 -0.177 0.000 1.277 186 G CA -0.053 44.801 45.100 -0.410 0.000 0.910 186 G HN 0.832 nan 8.290 nan 0.000 0.576 187 T N 0.231 114.698 114.554 -0.144 0.000 2.952 187 T HA 0.491 4.841 4.350 0.001 0.000 0.305 187 T C -1.108 173.562 174.700 -0.051 0.000 1.064 187 T CA -0.276 61.772 62.100 -0.088 0.000 1.008 187 T CB 2.055 70.801 68.868 -0.203 0.000 1.078 187 T HN 0.674 nan 8.240 nan 0.000 0.459 188 D N 2.112 122.543 120.400 0.052 0.000 2.558 188 D HA 0.146 4.786 4.640 0.001 0.000 0.221 188 D C 0.816 177.153 176.300 0.062 0.000 1.143 188 D CA -0.133 53.897 54.000 0.050 0.000 1.010 188 D CB 0.632 41.480 40.800 0.079 0.000 1.068 188 D HN 0.455 nan 8.370 nan 0.000 0.511 189 E N 1.003 121.104 120.200 -0.165 0.000 2.130 189 E HA -0.187 4.164 4.350 0.001 0.000 0.196 189 E C 1.615 178.137 176.600 -0.130 0.000 0.998 189 E CA 0.907 57.109 56.400 -0.329 0.000 0.806 189 E CB 0.207 29.252 29.700 -1.092 0.000 0.738 189 E HN 0.401 nan 8.360 nan 0.000 0.459 190 E N 0.476 120.632 120.200 -0.074 0.000 2.110 190 E HA -0.193 4.158 4.350 0.001 0.000 0.193 190 E C 1.891 178.523 176.600 0.053 0.000 0.988 190 E CA 0.785 57.208 56.400 0.038 0.000 0.804 190 E CB 0.049 29.795 29.700 0.076 0.000 0.745 190 E HN 0.268 nan 8.360 nan 0.000 0.458 191 E N -0.071 120.159 120.200 0.050 0.000 2.031 191 E HA -0.155 4.196 4.350 0.001 0.000 0.193 191 E C 2.102 178.688 176.600 -0.023 0.000 0.994 191 E CA 0.667 57.066 56.400 -0.001 0.000 0.800 191 E CB -0.531 29.139 29.700 -0.050 0.000 0.752 191 E HN 0.248 nan 8.360 nan 0.000 0.447 192 F N 1.133 121.054 119.950 -0.048 0.000 2.063 192 F HA -0.233 4.294 4.527 0.001 0.000 0.298 192 F C 2.514 178.296 175.800 -0.030 0.000 1.109 192 F CA 1.215 59.185 58.000 -0.051 0.000 1.212 192 F CB -0.540 38.407 39.000 -0.089 0.000 0.973 192 F HN 0.009 nan 8.300 nan 0.000 0.480 193 I N -0.831 119.836 120.570 0.161 0.000 2.099 193 I HA -0.354 3.817 4.170 0.001 0.000 0.239 193 I C 2.391 178.546 176.117 0.063 0.000 1.066 193 I CA 1.911 63.268 61.300 0.095 0.000 1.324 193 I CB -0.937 37.114 38.000 0.084 0.000 1.037 193 I HN 0.136 nan 8.210 nan 0.000 0.401 194 T N 1.091 115.673 114.554 0.047 0.000 2.720 194 T HA -0.162 4.188 4.350 0.001 0.000 0.268 194 T C 1.874 176.584 174.700 0.017 0.000 1.037 194 T CA 1.533 63.649 62.100 0.026 0.000 1.144 194 T CB -0.222 68.656 68.868 0.018 0.000 0.864 194 T HN 0.222 nan 8.240 nan 0.000 0.444 195 I N 0.102 120.678 120.570 0.011 0.000 2.193 195 I HA -0.074 4.097 4.170 0.001 0.000 0.240 195 I C 1.942 178.080 176.117 0.035 0.000 1.084 195 I CA 0.770 62.075 61.300 0.007 0.000 1.365 195 I CB -0.148 37.833 38.000 -0.032 0.000 1.064 195 I HN 0.161 nan 8.210 nan 0.000 0.410 196 L N 0.574 121.833 121.223 0.059 0.000 2.291 196 L HA -0.010 4.331 4.340 0.001 0.000 0.214 196 L C 2.316 179.225 176.870 0.065 0.000 1.120 196 L CA 1.509 56.406 54.840 0.095 0.000 0.799 196 L CB -1.432 40.711 42.059 0.140 0.000 0.925 196 L HN 0.201 nan 8.230 nan 0.000 0.446 197 G N -2.267 106.561 108.800 0.046 0.000 2.492 197 G HA2 -0.078 3.883 3.960 0.001 0.000 0.214 197 G HA3 -0.078 3.883 3.960 0.001 0.000 0.214 197 G C 1.353 176.261 174.900 0.013 0.000 1.147 197 G CA 0.950 46.066 45.100 0.027 0.000 0.809 197 G HN 0.398 nan 8.290 nan 0.000 0.533 198 T N 0.090 114.650 114.554 0.010 0.000 2.978 198 T HA 0.281 4.631 4.350 0.001 0.000 0.248 198 T C 1.089 175.780 174.700 -0.014 0.000 1.018 198 T CA -0.488 61.609 62.100 -0.004 0.000 1.026 198 T CB 0.565 69.428 68.868 -0.009 0.000 1.032 198 T HN -0.056 nan 8.240 nan 0.000 0.485 199 R N 3.244 123.739 120.500 -0.007 0.000 2.694 199 R HA 0.353 4.694 4.340 0.001 0.000 0.268 199 R C 0.887 177.185 176.300 -0.004 0.000 1.061 199 R CA 0.002 56.092 56.100 -0.017 0.000 1.133 199 R CB 0.320 30.651 30.300 0.051 0.000 1.020 199 R HN 0.484 nan 8.270 nan 0.000 0.475 200 S N -0.108 115.585 115.700 -0.011 0.000 2.584 200 S HA 0.019 4.490 4.470 0.001 0.000 0.270 200 S C 1.543 176.144 174.600 0.002 0.000 1.346 200 S CA -0.753 57.448 58.200 0.001 0.000 1.018 200 S CB 0.802 64.002 63.200 0.001 0.000 0.899 200 S HN 0.296 nan 8.310 nan 0.000 0.542 201 V N 2.446 122.351 119.914 -0.016 0.000 2.237 201 V HA -0.186 3.935 4.120 0.001 0.000 0.245 201 V C 3.062 179.115 176.094 -0.068 0.000 1.046 201 V CA 2.493 64.767 62.300 -0.044 0.000 1.007 201 V CB -1.629 30.182 31.823 -0.021 0.000 0.638 201 V HN 1.111 nan 8.190 nan 0.000 0.445 202 S N -0.176 115.506 115.700 -0.029 0.000 2.370 202 S HA -0.355 4.116 4.470 0.001 0.000 0.226 202 S C 1.954 176.527 174.600 -0.045 0.000 1.033 202 S CA 2.158 60.338 58.200 -0.033 0.000 1.011 202 S CB -0.825 62.371 63.200 -0.005 0.000 0.852 202 S HN 0.800 nan 8.310 nan 0.000 0.457 203 H N 1.535 120.544 119.070 -0.102 0.000 2.321 203 H HA 0.123 4.679 4.556 0.001 0.000 0.300 203 H C 1.932 177.150 175.328 -0.182 0.000 1.087 203 H CA 1.933 57.916 56.048 -0.110 0.000 1.319 203 H CB -0.466 29.246 29.762 -0.084 0.000 1.379 203 H HN 0.357 nan 8.280 nan 0.000 0.501 204 L N -0.153 120.918 121.223 -0.255 0.000 2.141 204 L HA -0.128 4.212 4.340 0.001 0.000 0.209 204 L C 2.719 179.037 176.870 -0.919 0.000 1.094 204 L CA 1.170 55.680 54.840 -0.549 0.000 0.763 204 L CB -0.285 41.484 42.059 -0.483 0.000 0.908 204 L HN 0.290 nan 8.230 nan 0.000 0.437 205 R N -0.632 119.505 120.500 -0.604 0.000 2.091 205 R HA -0.132 4.208 4.340 0.001 0.000 0.238 205 R C 2.427 178.562 176.300 -0.275 0.000 1.136 205 R CA 1.073 56.914 56.100 -0.432 0.000 0.959 205 R CB -0.212 29.979 30.300 -0.182 0.000 0.856 205 R HN 0.250 nan 8.270 nan 0.000 0.437 206 R N 0.217 120.557 120.500 -0.266 0.000 2.092 206 R HA -0.054 4.287 4.340 0.001 0.000 0.231 206 R C 2.250 178.445 176.300 -0.175 0.000 1.119 206 R CA 0.958 56.946 56.100 -0.186 0.000 0.970 206 R CB -0.557 29.628 30.300 -0.192 0.000 0.864 206 R HN 0.139 nan 8.270 nan 0.000 0.440 207 V N 1.118 120.853 119.914 -0.298 0.000 2.343 207 V HA -0.231 3.890 4.120 0.001 0.000 0.247 207 V C 2.199 178.367 176.094 0.124 0.000 1.051 207 V CA 1.515 63.724 62.300 -0.150 0.000 1.036 207 V CB -0.596 31.094 31.823 -0.221 0.000 0.654 207 V HN 0.041 nan 8.190 nan 0.000 0.451 208 F N 0.834 120.768 119.950 -0.028 0.000 2.046 208 F HA -0.172 4.356 4.527 0.001 0.000 0.297 208 F C 2.432 178.268 175.800 0.059 0.000 1.123 208 F CA 1.413 59.430 58.000 0.029 0.000 1.199 208 F CB -1.440 37.565 39.000 0.007 0.000 0.972 208 F HN 0.248 nan 8.300 nan 0.000 0.474 209 D N 0.024 120.551 120.400 0.212 0.000 2.133 209 D HA -0.186 4.454 4.640 0.001 0.000 0.195 209 D C 2.226 178.568 176.300 0.070 0.000 0.997 209 D CA 1.394 55.457 54.000 0.105 0.000 0.840 209 D CB -0.304 40.525 40.800 0.048 0.000 0.947 209 D HN 0.118 nan 8.370 nan 0.000 0.452 210 K N -0.416 120.023 120.400 0.066 0.000 2.103 210 K HA -0.126 4.194 4.320 0.001 0.000 0.204 210 K C 2.057 178.677 176.600 0.032 0.000 1.052 210 K CA 0.564 56.870 56.287 0.032 0.000 0.945 210 K CB -0.521 31.991 32.500 0.021 0.000 0.722 210 K HN 0.115 nan 8.250 nan 0.000 0.443 211 Y N 0.313 120.611 120.300 -0.004 0.000 2.128 211 Y HA -0.282 4.268 4.550 0.001 0.000 0.284 211 Y C 2.141 177.983 175.900 -0.097 0.000 1.154 211 Y CA 2.341 60.414 58.100 -0.045 0.000 1.149 211 Y CB -0.321 38.150 38.460 0.018 0.000 0.976 211 Y HN 0.146 nan 8.280 nan 0.000 0.505 212 M N -0.182 119.410 119.600 -0.013 0.000 2.086 212 M HA -0.186 4.295 4.480 0.001 0.000 0.261 212 M C 2.003 178.190 176.300 -0.188 0.000 1.067 212 M CA 2.590 57.831 55.300 -0.098 0.000 1.116 212 M CB -0.980 31.623 32.600 0.006 0.000 1.348 212 M HN 0.189 nan 8.290 nan 0.000 0.407 213 T N 1.371 115.848 114.554 -0.128 0.000 2.759 213 T HA -0.114 4.237 4.350 0.001 0.000 0.269 213 T C 1.673 176.264 174.700 -0.181 0.000 1.042 213 T CA 2.009 64.035 62.100 -0.123 0.000 1.140 213 T CB -0.773 68.053 68.868 -0.070 0.000 0.864 213 T HN 0.736 nan 8.240 nan 0.000 0.455 214 I N -0.293 120.118 120.570 -0.266 0.000 3.645 214 I HA 0.232 4.403 4.170 0.001 0.000 0.300 214 I C 2.116 177.890 176.117 -0.573 0.000 1.260 214 I CA 0.723 61.841 61.300 -0.303 0.000 1.365 214 I CB -0.013 37.864 38.000 -0.204 0.000 1.077 214 I HN 0.188 nan 8.210 nan 0.000 0.439 215 S N -0.008 115.201 115.700 -0.820 0.000 2.524 215 S HA 0.422 4.893 4.470 0.001 0.000 0.222 215 S C 1.770 176.083 174.600 -0.478 0.000 1.040 215 S CA 0.531 58.106 58.200 -1.041 0.000 0.915 215 S CB 0.500 62.741 63.200 -1.597 0.000 0.831 215 S HN 0.705 nan 8.310 nan 0.000 0.492 216 G N 0.642 109.187 108.800 -0.424 0.000 2.253 216 G HA2 -0.235 3.726 3.960 0.001 0.000 0.251 216 G HA3 -0.235 3.726 3.960 0.001 0.000 0.251 216 G C -0.082 174.532 174.900 -0.477 0.000 0.998 216 G CA 0.389 45.235 45.100 -0.423 0.000 0.621 216 G HN 0.521 nan 8.290 nan 0.000 0.524 217 F N 1.426 121.264 119.950 -0.187 0.000 2.397 217 F HA 0.657 5.184 4.527 0.001 0.000 0.331 217 F C 0.765 176.584 175.800 0.032 0.000 1.090 217 F CA -0.880 57.095 58.000 -0.042 0.000 1.065 217 F CB 1.116 40.149 39.000 0.055 0.000 1.184 217 F HN -0.094 nan 8.300 nan 0.000 0.499 218 Q N 1.810 121.765 119.800 0.259 0.000 2.299 218 Q HA 0.129 4.470 4.340 0.001 0.000 0.246 218 Q C 1.273 177.399 176.000 0.210 0.000 0.935 218 Q CA -0.216 55.698 55.803 0.186 0.000 0.887 218 Q CB 1.424 30.205 28.738 0.070 0.000 1.223 218 Q HN 0.740 nan 8.270 nan 0.000 0.439 219 I N 2.664 123.262 120.570 0.048 0.000 2.315 219 I HA -0.307 3.863 4.170 0.001 0.000 0.251 219 I C 1.371 177.389 176.117 -0.165 0.000 1.125 219 I CA 1.679 62.840 61.300 -0.232 0.000 1.392 219 I CB 0.095 37.736 38.000 -0.599 0.000 1.065 219 I HN 0.632 nan 8.210 nan 0.000 0.424 220 E N 0.204 120.319 120.200 -0.141 0.000 2.106 220 E HA -0.194 4.157 4.350 0.001 0.000 0.192 220 E C 2.100 178.677 176.600 -0.038 0.000 0.984 220 E CA 1.364 57.708 56.400 -0.093 0.000 0.806 220 E CB -0.161 29.498 29.700 -0.068 0.000 0.750 220 E HN 0.584 nan 8.360 nan 0.000 0.458 221 E N -0.184 120.031 120.200 0.025 0.000 2.047 221 E HA -0.135 4.215 4.350 0.001 0.000 0.191 221 E C 2.024 178.604 176.600 -0.033 0.000 0.987 221 E CA 1.501 57.932 56.400 0.051 0.000 0.799 221 E CB -0.099 29.720 29.700 0.197 0.000 0.752 221 E HN 0.138 nan 8.360 nan 0.000 0.449 222 T N 1.329 115.865 114.554 -0.030 0.000 2.708 222 T HA -0.140 4.211 4.350 0.001 0.000 0.266 222 T C 1.956 176.572 174.700 -0.139 0.000 1.037 222 T CA 1.008 63.048 62.100 -0.100 0.000 1.146 222 T CB -0.236 68.674 68.868 0.069 0.000 0.865 222 T HN 0.098 nan 8.240 nan 0.000 0.435 223 I N 1.159 121.646 120.570 -0.140 0.000 2.208 223 I HA -0.207 3.964 4.170 0.001 0.000 0.245 223 I C 2.453 178.451 176.117 -0.199 0.000 1.097 223 I CA 1.515 62.677 61.300 -0.231 0.000 1.363 223 I CB -0.369 37.524 38.000 -0.178 0.000 1.051 223 I HN 0.224 nan 8.210 nan 0.000 0.413 224 D N 0.845 121.166 120.400 -0.131 0.000 2.117 224 D HA -0.169 4.472 4.640 0.001 0.000 0.198 224 D C 2.305 178.532 176.300 -0.122 0.000 0.982 224 D CA 1.407 55.342 54.000 -0.108 0.000 0.828 224 D CB 0.051 40.812 40.800 -0.065 0.000 0.967 224 D HN 0.117 nan 8.370 nan 0.000 0.464 225 R N -0.220 120.201 120.500 -0.132 0.000 2.189 225 R HA 0.012 4.352 4.340 0.001 0.000 0.223 225 R C 1.801 178.004 176.300 -0.162 0.000 1.092 225 R CA 0.941 56.958 56.100 -0.139 0.000 0.989 225 R CB 0.088 30.282 30.300 -0.177 0.000 0.876 225 R HN 0.251 nan 8.270 nan 0.000 0.457 226 E N -0.307 119.769 120.200 -0.207 0.000 2.307 226 E HA 0.014 4.364 4.350 0.001 0.000 0.195 226 E C 0.601 177.043 176.600 -0.263 0.000 0.975 226 E CA 0.848 57.099 56.400 -0.249 0.000 0.878 226 E CB 0.825 30.326 29.700 -0.332 0.000 0.845 226 E HN 0.296 nan 8.360 nan 0.000 0.488 227 T N -1.031 113.374 114.554 -0.249 0.000 2.901 227 T HA 0.629 4.979 4.350 0.001 0.000 0.293 227 T C -0.195 174.412 174.700 -0.154 0.000 1.084 227 T CA -0.823 61.147 62.100 -0.216 0.000 1.008 227 T CB 2.272 70.984 68.868 -0.259 0.000 1.170 227 T HN -0.033 nan 8.240 nan 0.000 0.509 228 S N -0.545 115.080 115.700 -0.125 0.000 2.588 228 S HA 0.873 5.343 4.470 0.001 0.000 0.275 228 S C 0.753 175.294 174.600 -0.099 0.000 1.130 228 S CA -0.338 57.800 58.200 -0.103 0.000 0.855 228 S CB 1.016 64.162 63.200 -0.090 0.000 1.116 228 S HN 2.266 nan 8.310 nan 0.000 0.472 229 G N 2.634 111.373 108.800 -0.102 0.000 2.581 229 G HA2 -0.389 3.572 3.960 0.001 0.000 0.291 229 G HA3 -0.389 3.572 3.960 0.001 0.000 0.291 229 G C 0.636 175.437 174.900 -0.166 0.000 1.277 229 G CA 0.755 45.781 45.100 -0.124 0.000 0.959 229 G HN 0.889 nan 8.290 nan 0.000 0.554 230 N N -1.036 117.512 118.700 -0.253 0.000 2.063 230 N HA -0.263 4.477 4.740 0.001 0.000 0.158 230 N C 2.233 177.574 175.510 -0.281 0.000 0.717 230 N CA 2.503 55.262 53.050 -0.484 0.000 0.861 230 N CB -0.630 37.582 38.487 -0.459 0.000 0.936 230 N HN 0.814 nan 8.380 nan 0.000 1.115 231 L N 1.676 122.852 121.223 -0.079 0.000 2.027 231 L HA -0.062 4.279 4.340 0.001 0.000 0.206 231 L C 2.331 179.188 176.870 -0.022 0.000 1.074 231 L CA 1.883 56.748 54.840 0.043 0.000 0.745 231 L CB -0.853 41.229 42.059 0.037 0.000 0.898 231 L HN 0.305 nan 8.230 nan 0.000 0.433 232 E N -0.488 119.663 120.200 -0.081 0.000 2.033 232 E HA -0.296 4.054 4.350 0.001 0.000 0.199 232 E C 1.866 178.431 176.600 -0.057 0.000 1.011 232 E CA 1.748 58.091 56.400 -0.095 0.000 0.815 232 E CB -0.090 29.546 29.700 -0.107 0.000 0.755 232 E HN 0.573 nan 8.360 nan 0.000 0.451 233 N N 0.911 119.579 118.700 -0.054 0.000 2.094 233 N HA -0.195 4.546 4.740 0.001 0.000 0.191 233 N C 1.915 177.447 175.510 0.036 0.000 1.023 233 N CA 0.856 53.896 53.050 -0.016 0.000 0.857 233 N CB -0.487 37.973 38.487 -0.046 0.000 1.013 233 N HN 0.262 nan 8.380 nan 0.000 0.426 234 L N 0.717 121.983 121.223 0.071 0.000 2.005 234 L HA -0.053 4.288 4.340 0.001 0.000 0.207 234 L C 2.036 178.932 176.870 0.045 0.000 1.072 234 L CA 1.027 55.944 54.840 0.127 0.000 0.744 234 L CB -0.371 41.861 42.059 0.288 0.000 0.895 234 L HN 0.118 nan 8.230 nan 0.000 0.433 235 L N -0.392 120.847 121.223 0.027 0.000 2.042 235 L HA -0.300 4.040 4.340 0.001 0.000 0.210 235 L C 2.607 179.463 176.870 -0.023 0.000 1.076 235 L CA 1.220 56.060 54.840 0.001 0.000 0.749 235 L CB -0.619 41.420 42.059 -0.034 0.000 0.893 235 L HN 0.308 nan 8.230 nan 0.000 0.432 236 L N -0.375 120.830 121.223 -0.030 0.000 2.042 236 L HA -0.233 4.108 4.340 0.001 0.000 0.210 236 L C 2.896 179.747 176.870 -0.032 0.000 1.076 236 L CA 1.220 56.046 54.840 -0.023 0.000 0.749 236 L CB -0.692 41.369 42.059 0.003 0.000 0.893 236 L HN 0.288 nan 8.230 nan 0.000 0.432 237 A N -0.416 122.369 122.820 -0.059 0.000 1.855 237 A HA -0.147 4.174 4.320 0.001 0.000 0.215 237 A C 2.317 179.652 177.584 -0.415 0.000 1.191 237 A CA 1.698 53.551 52.037 -0.307 0.000 0.613 237 A CB -0.842 18.052 19.000 -0.176 0.000 0.829 237 A HN 0.168 nan 8.150 nan 0.000 0.442 238 V N -0.292 119.514 119.914 -0.179 0.000 2.255 238 V HA -0.270 3.851 4.120 0.001 0.000 0.247 238 V C 2.596 178.672 176.094 -0.030 0.000 1.051 238 V CA 2.139 64.380 62.300 -0.099 0.000 1.018 238 V CB -0.919 30.895 31.823 -0.015 0.000 0.641 238 V HN 0.367 nan 8.190 nan 0.000 0.445 239 V N -0.345 119.577 119.914 0.014 0.000 2.282 239 V HA -0.351 3.770 4.120 0.001 0.000 0.249 239 V C 2.443 178.594 176.094 0.095 0.000 1.057 239 V CA 2.455 64.811 62.300 0.094 0.000 1.032 239 V CB -0.712 31.055 31.823 -0.093 0.000 0.645 239 V HN 0.541 nan 8.190 nan 0.000 0.447 240 K N -0.206 120.195 120.400 0.002 0.000 2.097 240 K HA -0.123 4.197 4.320 0.001 0.000 0.206 240 K C 2.377 179.020 176.600 0.070 0.000 1.049 240 K CA 1.618 57.948 56.287 0.071 0.000 0.933 240 K CB -0.310 32.301 32.500 0.185 0.000 0.717 240 K HN 0.379 nan 8.250 nan 0.000 0.442 241 S N 0.983 116.630 115.700 -0.088 0.000 2.382 241 S HA -0.089 4.381 4.470 0.001 0.000 0.228 241 S C 1.841 176.469 174.600 0.045 0.000 1.027 241 S CA 0.861 59.040 58.200 -0.034 0.000 0.991 241 S CB -0.166 62.944 63.200 -0.151 0.000 0.823 241 S HN 0.163 nan 8.310 nan 0.000 0.469 242 I N 1.975 122.588 120.570 0.070 0.000 2.127 242 I HA -0.191 3.979 4.170 0.001 0.000 0.241 242 I C 2.495 178.672 176.117 0.099 0.000 1.075 242 I CA 1.536 62.886 61.300 0.083 0.000 1.334 242 I CB -1.136 36.940 38.000 0.128 0.000 1.040 242 I HN 0.309 nan 8.210 nan 0.000 0.405 243 R N 0.290 120.900 120.500 0.183 0.000 2.080 243 R HA -0.088 4.253 4.340 0.001 0.000 0.236 243 R C 0.836 177.200 176.300 0.106 0.000 1.137 243 R CA 1.499 57.696 56.100 0.163 0.000 0.943 243 R CB -0.232 30.178 30.300 0.183 0.000 0.846 243 R HN 0.334 nan 8.270 nan 0.000 0.431 244 S N -1.290 114.479 115.700 0.114 0.000 2.428 244 S HA 0.173 4.643 4.470 0.001 0.000 0.269 244 S C 0.459 175.148 174.600 0.150 0.000 1.026 244 S CA -0.674 57.591 58.200 0.109 0.000 1.019 244 S CB 0.439 63.694 63.200 0.092 0.000 1.191 244 S HN 0.167 nan 8.310 nan 0.000 0.429 245 I N 4.403 125.058 120.570 0.141 0.000 2.163 245 I HA -0.034 4.136 4.170 0.001 0.000 0.243 245 I C -0.886 175.354 176.117 0.204 0.000 1.085 245 I CA 1.003 62.417 61.300 0.191 0.000 1.347 245 I CB -0.894 37.195 38.000 0.149 0.000 1.044 245 I HN 0.468 nan 8.210 nan 0.000 0.408 246 P HA -0.199 nan 4.420 nan 0.000 0.215 246 P C 1.431 178.816 177.300 0.141 0.000 1.153 246 P CA 1.930 65.110 63.100 0.133 0.000 0.853 246 P CB -0.034 31.727 31.700 0.102 0.000 0.788 247 A N -1.701 121.202 122.820 0.138 0.000 1.968 247 A HA -0.201 4.120 4.320 0.001 0.000 0.217 247 A C 2.251 179.943 177.584 0.180 0.000 1.169 247 A CA 1.179 53.291 52.037 0.126 0.000 0.638 247 A CB -1.782 17.266 19.000 0.081 0.000 0.812 247 A HN 0.159 nan 8.150 nan 0.000 0.446 248 Y N 0.569 120.934 120.300 0.107 0.000 2.145 248 Y HA -0.109 4.442 4.550 0.002 0.000 0.286 248 Y C 1.803 177.796 175.900 0.154 0.000 1.145 248 Y CA 1.794 59.968 58.100 0.123 0.000 1.148 248 Y CB -0.338 38.185 38.460 0.106 0.000 0.981 248 Y HN 0.192 nan 8.280 nan 0.000 0.507 249 L N -0.325 120.895 121.223 -0.005 0.000 2.217 249 L HA -0.078 4.263 4.340 0.001 0.000 0.211 249 L C 2.701 179.594 176.870 0.038 0.000 1.107 249 L CA 0.778 55.573 54.840 -0.076 0.000 0.783 249 L CB -0.809 41.292 42.059 0.069 0.000 0.919 249 L HN 0.334 nan 8.230 nan 0.000 0.442 250 A N 0.180 123.089 122.820 0.148 0.000 1.898 250 A HA -0.257 4.063 4.320 0.001 0.000 0.216 250 A C 2.260 180.057 177.584 0.355 0.000 1.181 250 A CA 1.809 54.043 52.037 0.329 0.000 0.620 250 A CB -0.460 18.750 19.000 0.349 0.000 0.819 250 A HN 0.460 nan 8.150 nan 0.000 0.442 251 E N -0.685 119.668 120.200 0.255 0.000 2.110 251 E HA -0.169 4.181 4.350 0.001 0.000 0.193 251 E C 1.898 178.594 176.600 0.160 0.000 0.988 251 E CA 1.647 58.203 56.400 0.260 0.000 0.804 251 E CB -0.202 29.665 29.700 0.279 0.000 0.745 251 E HN 0.535 nan 8.360 nan 0.000 0.458 252 T N 1.269 115.822 114.554 -0.002 0.000 2.684 252 T HA -0.151 4.200 4.350 0.001 0.000 0.267 252 T C 1.848 176.584 174.700 0.060 0.000 1.036 252 T CA 1.318 63.398 62.100 -0.034 0.000 1.148 252 T CB -0.197 68.538 68.868 -0.221 0.000 0.863 252 T HN 0.154 nan 8.240 nan 0.000 0.436 253 L N -0.435 120.844 121.223 0.094 0.000 2.017 253 L HA -0.105 4.236 4.340 0.001 0.000 0.208 253 L C 2.358 179.303 176.870 0.125 0.000 1.073 253 L CA 1.642 56.548 54.840 0.111 0.000 0.745 253 L CB -0.622 41.513 42.059 0.126 0.000 0.894 253 L HN 0.279 nan 8.230 nan 0.000 0.432 254 Y N -0.317 119.972 120.300 -0.017 0.000 2.097 254 Y HA -0.347 4.203 4.550 0.001 0.000 0.282 254 Y C 2.424 178.111 175.900 -0.355 0.000 1.152 254 Y CA 1.731 59.605 58.100 -0.377 0.000 1.136 254 Y CB -0.471 37.123 38.460 -1.443 0.000 0.975 254 Y HN 0.049 nan 8.280 nan 0.000 0.498 255 Y N -0.174 120.060 120.300 -0.110 0.000 2.421 255 Y HA -0.038 4.513 4.550 0.002 0.000 0.292 255 Y C 2.483 178.303 175.900 -0.133 0.000 1.136 255 Y CA 0.734 58.748 58.100 -0.143 0.000 1.255 255 Y CB -0.895 37.560 38.460 -0.008 0.000 0.991 255 Y HN 0.289 nan 8.280 nan 0.000 0.552 256 A N -1.234 121.608 122.820 0.036 0.000 2.167 256 A HA -0.034 4.287 4.320 0.001 0.000 0.214 256 A C 1.966 179.529 177.584 -0.034 0.000 1.151 256 A CA 1.211 53.256 52.037 0.013 0.000 0.735 256 A CB -0.354 18.660 19.000 0.023 0.000 0.802 256 A HN 0.456 nan 8.150 nan 0.000 0.467 257 M N -1.670 117.860 119.600 -0.117 0.000 2.329 257 M HA 0.066 4.546 4.480 0.001 0.000 0.281 257 M C 1.768 177.941 176.300 -0.211 0.000 1.088 257 M CA 0.816 56.034 55.300 -0.136 0.000 1.108 257 M CB 0.465 32.992 32.600 -0.121 0.000 1.657 257 M HN 0.368 nan 8.290 nan 0.000 0.579 258 K N 1.093 121.267 120.400 -0.378 0.000 2.211 258 K HA 0.097 4.417 4.320 0.001 0.000 0.203 258 K C 1.007 177.487 176.600 -0.200 0.000 1.050 258 K CA 1.238 57.259 56.287 -0.443 0.000 0.945 258 K CB -0.627 31.314 32.500 -0.933 0.000 0.732 258 K HN 0.161 nan 8.250 nan 0.000 0.451 259 G N -0.138 108.592 108.800 -0.116 0.000 2.525 259 G HA2 0.323 4.284 3.960 0.001 0.000 0.276 259 G HA3 0.323 4.284 3.960 0.001 0.000 0.276 259 G C 0.898 175.772 174.900 -0.044 0.000 1.388 259 G CA -0.156 44.913 45.100 -0.053 0.000 1.050 259 G HN 0.283 nan 8.290 nan 0.000 0.520 260 A N -1.089 121.717 122.820 -0.023 0.000 1.969 260 A HA 0.306 4.627 4.320 0.001 0.000 0.218 260 A C 1.707 179.283 177.584 -0.012 0.000 1.169 260 A CA 1.901 53.928 52.037 -0.016 0.000 0.635 260 A CB -0.794 18.201 19.000 -0.009 0.000 0.810 260 A HN 1.010 nan 8.150 nan 0.000 0.445 261 G N -1.785 107.010 108.800 -0.009 0.000 2.695 261 G HA2 0.499 4.459 3.960 0.001 0.000 0.213 261 G HA3 0.499 4.459 3.960 0.001 0.000 0.213 261 G C -0.641 174.260 174.900 0.002 0.000 1.406 261 G CA 0.289 45.390 45.100 0.001 0.000 1.049 261 G HN 0.191 nan 8.290 nan 0.000 0.573 262 T N 0.339 114.905 114.554 0.021 0.000 2.928 262 T HA 0.293 4.644 4.350 0.001 0.000 0.296 262 T C -1.298 173.432 174.700 0.051 0.000 1.000 262 T CA -0.390 61.730 62.100 0.034 0.000 0.989 262 T CB 1.773 70.681 68.868 0.068 0.000 1.005 262 T HN 0.447 nan 8.240 nan 0.000 0.442 263 D N 2.614 123.042 120.400 0.047 0.000 2.541 263 D HA 0.051 4.691 4.640 0.001 0.000 0.231 263 D C 0.856 177.218 176.300 0.102 0.000 1.163 263 D CA -0.165 53.877 54.000 0.069 0.000 1.077 263 D CB 0.123 40.955 40.800 0.053 0.000 1.110 263 D HN 0.377 nan 8.370 nan 0.000 0.499 264 D N 1.030 121.509 120.400 0.132 0.000 2.117 264 D HA -0.220 4.421 4.640 0.001 0.000 0.197 264 D C 1.608 178.038 176.300 0.216 0.000 0.987 264 D CA 0.846 54.960 54.000 0.190 0.000 0.829 264 D CB -0.193 40.695 40.800 0.146 0.000 0.961 264 D HN 0.697 nan 8.370 nan 0.000 0.460 265 H N 0.650 119.776 119.070 0.094 0.000 2.321 265 H HA -0.137 4.420 4.556 0.001 0.000 0.295 265 H C 1.578 176.976 175.328 0.117 0.000 1.102 265 H CA 1.900 58.013 56.048 0.107 0.000 1.266 265 H CB 0.356 30.174 29.762 0.094 0.000 1.363 265 H HN 0.039 nan 8.280 nan 0.000 0.492 266 T N 1.767 116.299 114.554 -0.037 0.000 2.812 266 T HA -0.077 4.274 4.350 0.001 0.000 0.264 266 T C 2.250 176.956 174.700 0.010 0.000 1.042 266 T CA 0.639 62.691 62.100 -0.080 0.000 1.140 266 T CB -0.288 68.555 68.868 -0.041 0.000 0.870 266 T HN 0.261 nan 8.240 nan 0.000 0.445 267 L N 0.574 121.832 121.223 0.058 0.000 1.990 267 L HA -0.142 4.199 4.340 0.001 0.000 0.213 267 L C 2.352 179.268 176.870 0.077 0.000 1.072 267 L CA 1.764 56.639 54.840 0.057 0.000 0.755 267 L CB -0.401 41.703 42.059 0.075 0.000 0.889 267 L HN 0.306 nan 8.230 nan 0.000 0.432 268 I N -0.647 120.008 120.570 0.141 0.000 2.113 268 I HA -0.359 3.812 4.170 0.001 0.000 0.238 268 I C 2.783 179.001 176.117 0.169 0.000 1.070 268 I CA 1.481 62.883 61.300 0.170 0.000 1.332 268 I CB -0.455 37.688 38.000 0.238 0.000 1.044 268 I HN 0.291 nan 8.210 nan 0.000 0.402 269 R N 0.897 121.502 120.500 0.175 0.000 2.103 269 R HA -0.184 4.157 4.340 0.001 0.000 0.242 269 R C 2.191 178.614 176.300 0.205 0.000 1.142 269 R CA 1.988 58.230 56.100 0.238 0.000 0.960 269 R CB -0.265 30.069 30.300 0.057 0.000 0.858 269 R HN 0.200 nan 8.270 nan 0.000 0.439 270 V N 1.337 121.315 119.914 0.106 0.000 2.283 270 V HA -0.233 3.888 4.120 0.001 0.000 0.243 270 V C 2.495 178.640 176.094 0.084 0.000 1.039 270 V CA 1.469 63.822 62.300 0.087 0.000 1.016 270 V CB -0.410 31.441 31.823 0.046 0.000 0.650 270 V HN 0.298 nan 8.190 nan 0.000 0.449 271 I N 0.149 120.753 120.570 0.057 0.000 2.163 271 I HA -0.212 3.959 4.170 0.001 0.000 0.243 271 I C 2.478 178.617 176.117 0.036 0.000 1.085 271 I CA 1.674 62.992 61.300 0.029 0.000 1.347 271 I CB -1.155 36.843 38.000 -0.003 0.000 1.044 271 I HN 0.176 nan 8.210 nan 0.000 0.408 272 V N 1.400 121.342 119.914 0.046 0.000 2.270 272 V HA -0.228 3.893 4.120 0.001 0.000 0.245 272 V C 2.721 178.815 176.094 -0.002 0.000 1.043 272 V CA 2.091 64.374 62.300 -0.027 0.000 1.014 272 V CB -0.930 30.810 31.823 -0.139 0.000 0.645 272 V HN 0.568 nan 8.190 nan 0.000 0.447 273 S N 0.135 115.925 115.700 0.151 0.000 2.419 273 S HA -0.169 4.301 4.470 0.001 0.000 0.233 273 S C 1.866 176.547 174.600 0.136 0.000 1.016 273 S CA 1.054 59.392 58.200 0.230 0.000 0.974 273 S CB -0.272 63.142 63.200 0.357 0.000 0.786 273 S HN 0.502 nan 8.310 nan 0.000 0.492 274 R N 0.981 121.543 120.500 0.104 0.000 2.365 274 R HA 0.252 4.592 4.340 0.001 0.000 0.223 274 R C 2.252 178.594 176.300 0.071 0.000 0.899 274 R CA 0.821 56.976 56.100 0.091 0.000 1.059 274 R CB -0.494 29.863 30.300 0.095 0.000 1.086 274 R HN 0.701 nan 8.270 nan 0.000 0.522 275 S N 0.769 116.498 115.700 0.049 0.000 2.440 275 S HA -0.119 4.351 4.470 0.001 0.000 0.238 275 S C 1.124 175.747 174.600 0.038 0.000 1.010 275 S CA 1.131 59.353 58.200 0.037 0.000 0.972 275 S CB -0.044 63.161 63.200 0.008 0.000 0.774 275 S HN 0.357 nan 8.310 nan 0.000 0.501 276 E N -0.487 119.736 120.200 0.037 0.000 2.693 276 E HA 0.439 4.790 4.350 0.001 0.000 0.214 276 E C 0.463 177.090 176.600 0.044 0.000 0.990 276 E CA -0.039 56.379 56.400 0.031 0.000 1.047 276 E CB 0.470 30.177 29.700 0.011 0.000 1.039 276 E HN 0.551 nan 8.360 nan 0.000 0.475 277 I N 0.329 120.936 120.570 0.063 0.000 3.664 277 I HA 0.026 4.196 4.170 0.001 0.000 0.251 277 I C 0.488 176.658 176.117 0.088 0.000 1.134 277 I CA 0.148 61.491 61.300 0.071 0.000 1.520 277 I CB 0.743 38.789 38.000 0.077 0.000 1.638 277 I HN -0.048 nan 8.210 nan 0.000 0.431 278 D N 0.293 120.755 120.400 0.103 0.000 2.651 278 D HA 0.051 4.692 4.640 0.001 0.000 0.280 278 D C 1.225 177.604 176.300 0.132 0.000 1.496 278 D CA -0.183 53.892 54.000 0.124 0.000 0.792 278 D CB -0.172 40.696 40.800 0.113 0.000 1.144 278 D HN 0.090 nan 8.370 nan 0.000 0.470 279 L N -0.126 121.172 121.223 0.126 0.000 2.191 279 L HA 0.130 4.471 4.340 0.001 0.000 0.212 279 L C 1.652 178.600 176.870 0.130 0.000 1.103 279 L CA 1.272 56.177 54.840 0.108 0.000 0.769 279 L CB -0.708 41.403 42.059 0.086 0.000 0.908 279 L HN 0.152 nan 8.230 nan 0.000 0.438 280 F N 0.305 120.279 119.950 0.040 0.000 2.113 280 F HA -0.191 4.336 4.527 0.001 0.000 0.297 280 F C 2.073 177.904 175.800 0.052 0.000 1.103 280 F CA 1.951 59.974 58.000 0.040 0.000 1.248 280 F CB -0.403 38.617 39.000 0.033 0.000 0.999 280 F HN 0.238 nan 8.300 nan 0.000 0.475 281 N N 0.845 119.617 118.700 0.120 0.000 2.069 281 N HA -0.222 4.519 4.740 0.001 0.000 0.191 281 N C 1.938 177.441 175.510 -0.012 0.000 1.031 281 N CA 2.141 55.209 53.050 0.031 0.000 0.852 281 N CB -0.448 38.107 38.487 0.114 0.000 1.018 281 N HN 0.308 nan 8.380 nan 0.000 0.423 282 I N 0.895 121.491 120.570 0.042 0.000 2.194 282 I HA -0.321 3.850 4.170 0.001 0.000 0.246 282 I C 2.302 178.458 176.117 0.065 0.000 1.093 282 I CA 1.328 62.672 61.300 0.074 0.000 1.355 282 I CB -0.190 37.862 38.000 0.087 0.000 1.046 282 I HN 0.170 nan 8.210 nan 0.000 0.413 283 R N 0.318 120.795 120.500 -0.039 0.000 2.075 283 R HA -0.127 4.213 4.340 0.001 0.000 0.232 283 R C 2.348 178.611 176.300 -0.061 0.000 1.126 283 R CA 0.899 56.960 56.100 -0.065 0.000 0.963 283 R CB -0.209 30.001 30.300 -0.150 0.000 0.858 283 R HN 0.221 nan 8.270 nan 0.000 0.435 284 K N 0.925 121.199 120.400 -0.210 0.000 2.002 284 K HA -0.130 4.191 4.320 0.001 0.000 0.209 284 K C 1.934 178.510 176.600 -0.041 0.000 1.048 284 K CA 1.285 57.466 56.287 -0.176 0.000 0.930 284 K CB -0.256 32.094 32.500 -0.251 0.000 0.714 284 K HN 0.146 nan 8.250 nan 0.000 0.438 285 E N 0.074 120.270 120.200 -0.007 0.000 2.118 285 E HA -0.168 4.182 4.350 0.001 0.000 0.195 285 E C 1.942 178.564 176.600 0.037 0.000 0.992 285 E CA 0.705 57.109 56.400 0.007 0.000 0.804 285 E CB -0.349 29.370 29.700 0.033 0.000 0.741 285 E HN 0.238 nan 8.360 nan 0.000 0.458 286 F N 1.807 121.765 119.950 0.014 0.000 2.102 286 F HA -0.202 4.326 4.527 0.001 0.000 0.298 286 F C 2.634 178.501 175.800 0.112 0.000 1.105 286 F CA 1.733 59.825 58.000 0.152 0.000 1.239 286 F CB -0.089 39.002 39.000 0.150 0.000 0.991 286 F HN -0.091 nan 8.300 nan 0.000 0.474 287 R N 1.017 121.716 120.500 0.330 0.000 2.082 287 R HA -0.197 4.144 4.340 0.001 0.000 0.234 287 R C 2.286 178.585 176.300 -0.003 0.000 1.136 287 R CA 2.198 58.404 56.100 0.177 0.000 0.935 287 R CB -0.824 29.541 30.300 0.108 0.000 0.842 287 R HN 0.246 nan 8.270 nan 0.000 0.430 288 K N -0.404 119.965 120.400 -0.052 0.000 2.077 288 K HA -0.192 4.129 4.320 0.001 0.000 0.213 288 K C 1.326 177.784 176.600 -0.238 0.000 1.051 288 K CA 2.414 58.630 56.287 -0.119 0.000 0.929 288 K CB -0.165 32.272 32.500 -0.105 0.000 0.715 288 K HN 0.467 nan 8.250 nan 0.000 0.451 289 N N -1.885 116.558 118.700 -0.427 0.000 2.325 289 N HA 0.045 4.786 4.740 0.001 0.000 0.182 289 N C 0.031 174.890 175.510 -1.084 0.000 1.088 289 N CA 0.080 52.649 53.050 -0.801 0.000 0.879 289 N CB 0.494 38.308 38.487 -1.122 0.000 0.983 289 N HN 0.037 nan 8.380 nan 0.000 0.471 290 F N -0.343 119.363 119.950 -0.406 0.000 2.772 290 F HA 0.504 5.032 4.527 0.001 0.000 0.316 290 F C 1.176 176.843 175.800 -0.223 0.000 1.114 290 F CA -0.363 57.337 58.000 -0.499 0.000 1.191 290 F CB 0.333 38.757 39.000 -0.960 0.000 1.065 290 F HN -0.099 nan 8.300 nan 0.000 0.534 291 A N -0.430 122.382 122.820 -0.014 0.000 4.219 291 A HA -0.295 4.026 4.320 0.001 0.000 0.252 291 A C 0.967 178.607 177.584 0.094 0.000 0.737 291 A CA 2.040 54.096 52.037 0.031 0.000 1.245 291 A CB -2.333 16.683 19.000 0.027 0.000 1.105 291 A HN 0.430 nan 8.150 nan 0.000 0.713 292 T N -1.123 113.537 114.554 0.176 0.000 2.930 292 T HA 0.686 5.037 4.350 0.001 0.000 0.290 292 T C 0.167 175.071 174.700 0.340 0.000 1.052 292 T CA 0.292 62.523 62.100 0.219 0.000 1.017 292 T CB 1.598 70.594 68.868 0.212 0.000 1.137 292 T HN 1.821 nan 8.240 nan 0.000 0.511 293 S N 0.882 116.722 115.700 0.234 0.000 2.573 293 S HA 0.120 4.591 4.470 0.001 0.000 0.277 293 S C 1.288 175.940 174.600 0.085 0.000 1.346 293 S CA -0.796 57.515 58.200 0.184 0.000 1.034 293 S CB 0.262 63.525 63.200 0.104 0.000 0.879 293 S HN 0.751 nan 8.310 nan 0.000 0.528 294 L N 1.995 123.056 121.223 -0.271 0.000 2.013 294 L HA -0.075 4.265 4.340 0.001 0.000 0.212 294 L C 2.080 178.769 176.870 -0.301 0.000 1.073 294 L CA 1.980 56.336 54.840 -0.807 0.000 0.753 294 L CB -1.561 40.059 42.059 -0.732 0.000 0.890 294 L HN 0.899 nan 8.230 nan 0.000 0.432 295 Y N 0.553 120.725 120.300 -0.213 0.000 2.040 295 Y HA -0.400 4.150 4.550 0.001 0.000 0.275 295 Y C 2.964 178.807 175.900 -0.095 0.000 1.171 295 Y CA 2.859 60.881 58.100 -0.129 0.000 1.123 295 Y CB -0.707 37.708 38.460 -0.075 0.000 0.963 295 Y HN 0.514 nan 8.280 nan 0.000 0.493 296 S N -0.456 115.365 115.700 0.202 0.000 2.400 296 S HA -0.309 4.161 4.470 0.001 0.000 0.232 296 S C 2.115 176.734 174.600 0.033 0.000 1.025 296 S CA 1.659 59.941 58.200 0.136 0.000 0.993 296 S CB -0.726 62.559 63.200 0.141 0.000 0.808 296 S HN 0.647 nan 8.310 nan 0.000 0.478 297 M N 0.666 120.271 119.600 0.009 0.000 2.236 297 M HA 0.145 4.625 4.480 0.001 0.000 0.266 297 M C 2.012 178.256 176.300 -0.094 0.000 1.070 297 M CA 1.220 56.515 55.300 -0.009 0.000 1.137 297 M CB -0.257 32.388 32.600 0.075 0.000 1.378 297 M HN 0.327 nan 8.290 nan 0.000 0.426 298 I N 0.125 120.589 120.570 -0.176 0.000 2.163 298 I HA -0.355 3.815 4.170 0.001 0.000 0.243 298 I C 2.342 178.324 176.117 -0.226 0.000 1.085 298 I CA 1.386 62.548 61.300 -0.230 0.000 1.347 298 I CB -0.457 37.351 38.000 -0.320 0.000 1.044 298 I HN 0.287 nan 8.210 nan 0.000 0.408 299 K N 1.017 121.271 120.400 -0.243 0.000 2.113 299 K HA -0.178 4.142 4.320 0.001 0.000 0.208 299 K C 1.975 178.519 176.600 -0.092 0.000 1.047 299 K CA 1.697 57.876 56.287 -0.180 0.000 0.928 299 K CB -0.325 32.102 32.500 -0.121 0.000 0.716 299 K HN 0.409 nan 8.250 nan 0.000 0.446 300 G N -0.571 108.190 108.800 -0.065 0.000 2.494 300 G HA2 -0.142 3.819 3.960 0.001 0.000 0.216 300 G HA3 -0.142 3.819 3.960 0.001 0.000 0.216 300 G C 0.759 175.636 174.900 -0.038 0.000 1.140 300 G CA 0.661 45.740 45.100 -0.036 0.000 0.801 300 G HN 0.296 nan 8.290 nan 0.000 0.536 301 D N -0.768 119.599 120.400 -0.055 0.000 2.389 301 D HA 0.156 4.797 4.640 0.001 0.000 0.206 301 D C 1.245 177.539 176.300 -0.010 0.000 1.055 301 D CA 0.600 54.579 54.000 -0.035 0.000 0.856 301 D CB 0.665 41.439 40.800 -0.044 0.000 0.957 301 D HN 0.379 nan 8.370 nan 0.000 0.509 302 T N -2.334 112.195 114.554 -0.042 0.000 2.916 302 T HA 0.740 5.091 4.350 0.001 0.000 0.292 302 T C -0.158 174.538 174.700 -0.007 0.000 1.064 302 T CA -0.734 61.364 62.100 -0.004 0.000 1.011 302 T CB 2.119 70.885 68.868 -0.170 0.000 1.152 302 T HN -0.068 nan 8.240 nan 0.000 0.510 303 S N -0.285 115.454 115.700 0.064 0.000 2.704 303 S HA 0.930 5.401 4.470 0.001 0.000 0.296 303 S C 0.702 175.323 174.600 0.034 0.000 1.138 303 S CA -0.256 57.959 58.200 0.025 0.000 0.875 303 S CB 0.968 64.183 63.200 0.024 0.000 1.151 303 S HN 2.394 nan 8.310 nan 0.000 0.500 304 G N 1.217 110.004 108.800 -0.021 0.000 2.601 304 G HA2 -0.236 3.725 3.960 0.001 0.000 0.252 304 G HA3 -0.236 3.725 3.960 0.001 0.000 0.252 304 G C 0.026 174.851 174.900 -0.125 0.000 1.294 304 G CA 0.468 45.529 45.100 -0.064 0.000 0.912 304 G HN 0.778 nan 8.290 nan 0.000 0.574 305 D N -0.951 119.288 120.400 -0.268 0.000 2.178 305 D HA -0.092 4.549 4.640 0.001 0.000 0.202 305 D C 1.898 178.034 176.300 -0.274 0.000 0.974 305 D CA 1.894 55.593 54.000 -0.500 0.000 0.841 305 D CB -0.178 39.903 40.800 -1.199 0.000 0.953 305 D HN 0.437 nan 8.370 nan 0.000 0.478 306 Y N 2.618 122.810 120.300 -0.180 0.000 2.069 306 Y HA -0.321 4.230 4.550 0.001 0.000 0.278 306 Y C 2.323 178.236 175.900 0.021 0.000 1.175 306 Y CA 1.903 60.063 58.100 0.101 0.000 1.134 306 Y CB -0.372 38.138 38.460 0.084 0.000 0.965 306 Y HN -0.139 nan 8.280 nan 0.000 0.498 307 K N 0.388 120.700 120.400 -0.148 0.000 2.009 307 K HA -0.254 4.067 4.320 0.001 0.000 0.210 307 K C 2.356 178.830 176.600 -0.210 0.000 1.049 307 K CA 1.991 58.121 56.287 -0.262 0.000 0.929 307 K CB -0.359 32.042 32.500 -0.164 0.000 0.714 307 K HN 0.302 nan 8.250 nan 0.000 0.440 308 K N -0.048 120.269 120.400 -0.138 0.000 2.044 308 K HA -0.177 4.144 4.320 0.001 0.000 0.210 308 K C 2.123 178.683 176.600 -0.066 0.000 1.049 308 K CA 1.473 57.699 56.287 -0.102 0.000 0.927 308 K CB -0.209 32.234 32.500 -0.095 0.000 0.713 308 K HN 0.324 nan 8.250 nan 0.000 0.443 309 A N 1.019 123.831 122.820 -0.013 0.000 1.855 309 A HA -0.162 4.159 4.320 0.001 0.000 0.215 309 A C 1.977 179.540 177.584 -0.035 0.000 1.191 309 A CA 1.105 53.169 52.037 0.045 0.000 0.613 309 A CB -0.592 18.531 19.000 0.205 0.000 0.829 309 A HN 0.181 nan 8.150 nan 0.000 0.442 310 L N -0.181 120.971 121.223 -0.118 0.000 1.997 310 L HA -0.227 4.114 4.340 0.001 0.000 0.216 310 L C 2.573 179.333 176.870 -0.183 0.000 1.074 310 L CA 1.757 56.483 54.840 -0.190 0.000 0.763 310 L CB -1.096 40.751 42.059 -0.354 0.000 0.890 310 L HN 0.412 nan 8.230 nan 0.000 0.434 311 L N -2.060 119.020 121.223 -0.238 0.000 2.046 311 L HA -0.238 4.103 4.340 0.001 0.000 0.208 311 L C 2.407 179.265 176.870 -0.020 0.000 1.077 311 L CA 0.580 55.247 54.840 -0.288 0.000 0.747 311 L CB -0.488 41.299 42.059 -0.452 0.000 0.896 311 L HN 0.237 nan 8.230 nan 0.000 0.432 312 L N -0.956 120.266 121.223 -0.002 0.000 2.056 312 L HA -0.183 4.157 4.340 0.001 0.000 0.207 312 L C 2.309 179.199 176.870 0.034 0.000 1.078 312 L CA 1.419 56.285 54.840 0.043 0.000 0.749 312 L CB -0.732 41.341 42.059 0.024 0.000 0.901 312 L HN 0.114 nan 8.230 nan 0.000 0.433 313 L N -1.362 119.862 121.223 0.003 0.000 2.017 313 L HA -0.191 4.149 4.340 0.001 0.000 0.208 313 L C 2.737 179.618 176.870 0.017 0.000 1.073 313 L CA 1.927 56.767 54.840 0.000 0.000 0.745 313 L CB -1.062 40.984 42.059 -0.021 0.000 0.894 313 L HN 0.377 nan 8.230 nan 0.000 0.432 314 S N -1.384 114.321 115.700 0.007 0.000 2.325 314 S HA 0.227 4.698 4.470 0.001 0.000 0.214 314 S C 1.171 175.831 174.600 0.101 0.000 1.031 314 S CA 0.934 59.148 58.200 0.024 0.000 0.972 314 S CB -0.611 62.566 63.200 -0.040 0.000 0.908 314 S HN 0.767 nan 8.310 nan 0.000 0.453 315 G N -0.410 108.500 108.800 0.183 0.000 2.698 315 G HA2 0.244 4.204 3.960 0.001 0.000 0.233 315 G HA3 0.244 4.204 3.960 0.001 0.000 0.233 315 G C 0.743 175.762 174.900 0.198 0.000 1.352 315 G CA -0.070 45.156 45.100 0.209 0.000 0.879 315 G HN 1.793 nan 8.290 nan 0.000 0.567 316 G N -1.183 107.645 108.800 0.046 0.000 2.212 316 G HA2 -0.098 3.863 3.960 0.001 0.000 0.255 316 G HA3 -0.098 3.863 3.960 0.001 0.000 0.255 316 G C 0.806 175.607 174.900 -0.166 0.000 1.062 316 G CA 1.375 46.466 45.100 -0.014 0.000 0.815 316 G HN 1.566 nan 8.290 nan 0.000 0.497 317 E N -0.583 119.306 120.200 -0.517 0.000 2.219 317 E HA -0.161 4.189 4.350 0.001 0.000 0.198 317 E C 0.987 177.415 176.600 -0.287 0.000 0.998 317 E CA 1.381 57.315 56.400 -0.777 0.000 0.818 317 E CB 0.060 29.196 29.700 -0.940 0.000 0.741 317 E HN 0.494 nan 8.360 nan 0.000 0.477 318 D N 0.975 121.271 120.400 -0.173 0.000 2.427 318 D HA 0.063 4.704 4.640 0.001 0.000 0.224 318 D C -0.414 175.866 176.300 -0.034 0.000 1.157 318 D CA -0.068 53.883 54.000 -0.082 0.000 0.828 318 D CB 0.037 40.799 40.800 -0.063 0.000 0.974 318 D HN 0.114 nan 8.370 nan 0.000 0.498 319 D N 0.000 120.384 120.400 -0.026 0.000 6.856 319 D HA 0.000 4.641 4.640 0.001 0.000 0.175 319 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 319 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683