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_B 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 0.000 177.642 177.584 0.097 0.000 1.274 2 A CA 0.000 52.081 52.037 0.074 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 L N 2.458 123.729 121.223 0.081 0.000 2.456 3 L HA 0.456 4.947 4.340 0.252 0.000 0.277 3 L C 0.453 177.378 176.870 0.093 0.000 1.124 3 L CA 0.750 55.645 54.840 0.092 0.000 0.880 3 L CB -0.047 42.056 42.059 0.072 0.000 1.192 3 L HN 0.396 nan 8.230 nan 0.000 0.463 4 R N 2.786 123.369 120.500 0.139 0.000 2.561 4 R HA 0.608 5.099 4.340 0.252 0.000 0.297 4 R C -0.091 176.299 176.300 0.149 0.000 0.969 4 R CA -0.464 55.704 56.100 0.113 0.000 0.879 4 R CB 1.587 31.924 30.300 0.060 0.000 1.178 4 R HN 0.752 nan 8.270 nan 0.000 0.445 5 G N -0.057 108.793 108.800 0.084 0.000 2.563 5 G HA2 0.160 4.271 3.960 0.252 0.000 0.283 5 G HA3 0.160 4.271 3.960 0.252 0.000 0.283 5 G C 0.710 175.661 174.900 0.086 0.000 1.309 5 G CA 0.085 45.236 45.100 0.086 0.000 1.022 5 G HN 0.646 nan 8.290 nan 0.000 0.501 6 T N -3.929 110.669 114.554 0.074 0.000 2.975 6 T HA 0.299 4.801 4.350 0.252 0.000 0.257 6 T C 0.280 174.995 174.700 0.025 0.000 1.003 6 T CA -0.009 62.131 62.100 0.067 0.000 0.932 6 T CB 0.277 69.200 68.868 0.093 0.000 1.087 6 T HN 0.253 nan 8.240 nan 0.000 0.512 7 V N 3.111 123.032 119.914 0.012 0.000 2.495 7 V HA 0.736 5.007 4.120 0.252 0.000 0.298 7 V C 0.212 176.301 176.094 -0.009 0.000 1.031 7 V CA -0.474 61.823 62.300 -0.005 0.000 0.871 7 V CB 1.514 33.324 31.823 -0.021 0.000 0.988 7 V HN 0.705 nan 8.190 nan 0.000 0.432 8 T N -0.279 114.272 114.554 -0.006 0.000 2.864 8 T HA 0.497 4.998 4.350 0.252 0.000 0.289 8 T C -0.783 173.916 174.700 -0.002 0.000 1.082 8 T CA -0.928 61.168 62.100 -0.007 0.000 1.009 8 T CB 1.725 70.591 68.868 -0.003 0.000 1.234 8 T HN 0.407 nan 8.240 nan 0.000 0.526 9 D N 1.020 121.411 120.400 -0.014 0.000 2.488 9 D HA 0.175 4.966 4.640 0.252 0.000 0.238 9 D C -0.594 175.747 176.300 0.068 0.000 1.138 9 D CA 0.169 54.154 54.000 -0.025 0.000 0.873 9 D CB 0.017 40.792 40.800 -0.041 0.000 1.183 9 D HN 0.443 nan 8.370 nan 0.000 0.458 10 F N 2.208 122.106 119.950 -0.087 0.000 2.472 10 F HA 0.130 4.808 4.527 0.252 0.000 0.364 10 F C 0.380 176.216 175.800 0.060 0.000 1.090 10 F CA -0.640 57.360 58.000 0.001 0.000 1.188 10 F CB 0.309 39.335 39.000 0.043 0.000 1.105 10 F HN -0.004 nan 8.300 nan 0.000 0.536 11 S N 4.019 119.499 115.700 -0.365 0.000 2.564 11 S HA 0.430 5.051 4.470 0.252 0.000 0.278 11 S C 0.775 174.869 174.600 -0.844 0.000 1.333 11 S CA 0.406 58.352 58.200 -0.424 0.000 1.048 11 S CB 0.620 63.681 63.200 -0.231 0.000 0.900 11 S HN 1.343 nan 8.310 nan 0.000 0.505 12 G N 2.283 110.821 108.800 -0.436 0.000 2.176 12 G HA2 -0.262 3.849 3.960 0.252 0.000 0.252 12 G HA3 -0.262 3.849 3.960 0.252 0.000 0.252 12 G C -0.069 174.652 174.900 -0.299 0.000 1.024 12 G CA -0.120 44.764 45.100 -0.361 0.000 0.755 12 G HN 0.673 nan 8.290 nan 0.000 0.507 13 F N 1.521 121.270 119.950 -0.336 0.000 2.578 13 F HA 0.497 5.177 4.527 0.254 0.000 0.376 13 F C 0.146 175.955 175.800 0.014 0.000 1.085 13 F CA -0.614 57.366 58.000 -0.033 0.000 1.260 13 F CB 1.018 40.039 39.000 0.035 0.000 1.095 13 F HN 0.074 nan 8.300 nan 0.000 0.573 14 D N 4.726 124.746 120.400 -0.634 0.000 2.389 14 D HA 0.252 5.043 4.640 0.252 0.000 0.256 14 D C 1.016 176.869 176.300 -0.744 0.000 1.239 14 D CA 0.047 53.709 54.000 -0.564 0.000 0.925 14 D CB 1.139 41.820 40.800 -0.199 0.000 1.145 14 D HN 0.710 nan 8.370 nan 0.000 0.542 15 G N 2.671 110.887 108.800 -0.975 0.000 2.469 15 G HA2 -0.293 3.818 3.960 0.252 0.000 0.219 15 G HA3 -0.293 3.818 3.960 0.252 0.000 0.219 15 G C 1.145 175.948 174.900 -0.161 0.000 1.150 15 G CA 0.821 45.603 45.100 -0.529 0.000 0.763 15 G HN 0.537 nan 8.290 nan 0.000 0.561 16 E N 0.451 120.562 120.200 -0.147 0.000 2.072 16 E HA 0.077 4.578 4.350 0.252 0.000 0.190 16 E C 2.982 179.568 176.600 -0.022 0.000 0.982 16 E CA 0.546 56.904 56.400 -0.070 0.000 0.803 16 E CB -0.190 29.453 29.700 -0.094 0.000 0.755 16 E HN 0.398 nan 8.360 nan 0.000 0.453 17 A N 1.955 124.749 122.820 -0.042 0.000 1.908 17 A HA -0.254 4.217 4.320 0.252 0.000 0.218 17 A C 1.720 179.344 177.584 0.067 0.000 1.181 17 A CA 1.975 54.019 52.037 0.011 0.000 0.627 17 A CB -0.456 18.545 19.000 0.001 0.000 0.818 17 A HN 0.094 nan 8.150 nan 0.000 0.445 18 D N -0.219 120.222 120.400 0.068 0.000 2.144 18 D HA 0.003 4.794 4.640 0.252 0.000 0.200 18 D C 2.267 178.682 176.300 0.191 0.000 0.978 18 D CA 1.403 55.488 54.000 0.141 0.000 0.833 18 D CB -0.434 40.493 40.800 0.212 0.000 0.961 18 D HN 0.418 nan 8.370 nan 0.000 0.470 19 A N 0.890 123.847 122.820 0.228 0.000 1.858 19 A HA -0.232 4.239 4.320 0.252 0.000 0.216 19 A C 2.132 179.986 177.584 0.450 0.000 1.190 19 A CA 1.792 54.075 52.037 0.410 0.000 0.617 19 A CB -0.732 18.504 19.000 0.393 0.000 0.827 19 A HN 0.204 nan 8.150 nan 0.000 0.443 20 E N -0.558 119.832 120.200 0.316 0.000 2.097 20 E HA -0.172 4.330 4.350 0.252 0.000 0.196 20 E C 1.965 178.687 176.600 0.203 0.000 1.000 20 E CA 1.512 58.092 56.400 0.300 0.000 0.804 20 E CB -0.212 29.591 29.700 0.173 0.000 0.740 20 E HN 0.353 nan 8.360 nan 0.000 0.454 21 V N 0.963 120.974 119.914 0.161 0.000 2.255 21 V HA -0.293 3.978 4.120 0.252 0.000 0.247 21 V C 2.325 178.488 176.094 0.114 0.000 1.051 21 V CA 1.713 64.081 62.300 0.114 0.000 1.018 21 V CB -0.423 31.457 31.823 0.094 0.000 0.641 21 V HN 0.336 nan 8.190 nan 0.000 0.445 22 L N 0.071 121.387 121.223 0.155 0.000 2.083 22 L HA -0.185 4.306 4.340 0.252 0.000 0.209 22 L C 2.633 179.583 176.870 0.134 0.000 1.083 22 L CA 1.844 56.761 54.840 0.127 0.000 0.752 22 L CB -0.675 41.447 42.059 0.106 0.000 0.899 22 L HN 0.478 nan 8.230 nan 0.000 0.433 23 E N 1.063 121.380 120.200 0.194 0.000 2.051 23 E HA -0.248 4.253 4.350 0.252 0.000 0.192 23 E C 2.087 178.665 176.600 -0.037 0.000 0.991 23 E CA 1.573 57.970 56.400 -0.004 0.000 0.799 23 E CB -0.173 29.241 29.700 -0.477 0.000 0.748 23 E HN 0.176 nan 8.360 nan 0.000 0.449 24 K N -0.284 120.122 120.400 0.010 0.000 2.152 24 K HA -0.069 4.402 4.320 0.252 0.000 0.206 24 K C 1.980 178.586 176.600 0.011 0.000 1.048 24 K CA 1.124 57.417 56.287 0.010 0.000 0.933 24 K CB -0.250 32.269 32.500 0.032 0.000 0.721 24 K HN 0.297 nan 8.250 nan 0.000 0.447 25 A N 0.097 122.931 122.820 0.024 0.000 2.168 25 A HA -0.033 4.439 4.320 0.252 0.000 0.215 25 A C 1.755 179.346 177.584 0.012 0.000 1.152 25 A CA 0.984 53.032 52.037 0.020 0.000 0.716 25 A CB -0.105 18.913 19.000 0.031 0.000 0.794 25 A HN 0.214 nan 8.150 nan 0.000 0.465 26 M N -1.539 118.065 119.600 0.006 0.000 2.449 26 M HA 0.141 4.772 4.480 0.252 0.000 0.262 26 M C 0.499 176.792 176.300 -0.011 0.000 1.152 26 M CA 0.007 55.308 55.300 0.001 0.000 1.104 26 M CB 0.458 33.061 32.600 0.005 0.000 1.416 26 M HN 0.391 nan 8.290 nan 0.000 0.519 27 E N 1.674 121.859 120.200 -0.024 0.000 2.415 27 E HA 0.288 4.789 4.350 0.252 0.000 0.260 27 E C 0.526 177.115 176.600 -0.018 0.000 1.016 27 E CA 0.669 57.050 56.400 -0.033 0.000 0.924 27 E CB 0.342 30.014 29.700 -0.047 0.000 0.961 27 E HN 0.394 nan 8.360 nan 0.000 0.459 28 G N 3.199 111.990 108.800 -0.015 0.000 2.642 28 G HA2 -0.293 3.818 3.960 0.252 0.000 0.231 28 G HA3 -0.293 3.818 3.960 0.252 0.000 0.231 28 G C -0.344 174.552 174.900 -0.007 0.000 1.338 28 G CA -0.389 44.705 45.100 -0.009 0.000 0.883 28 G HN 0.640 nan 8.290 nan 0.000 0.570 29 L N 1.902 123.122 121.223 -0.005 0.000 2.628 29 L HA 0.382 4.873 4.340 0.252 0.000 0.274 29 L C 1.644 178.511 176.870 -0.006 0.000 1.209 29 L CA 1.480 56.317 54.840 -0.005 0.000 0.930 29 L CB -0.711 41.346 42.059 -0.005 0.000 1.183 29 L HN 2.444 nan 8.230 nan 0.000 0.492 30 G N 3.159 111.956 108.800 -0.005 0.000 2.632 30 G HA2 -0.161 3.950 3.960 0.252 0.000 0.224 30 G HA3 -0.161 3.950 3.960 0.252 0.000 0.224 30 G C -0.478 174.419 174.900 -0.005 0.000 1.341 30 G CA -0.384 44.712 45.100 -0.007 0.000 0.880 30 G HN 0.665 nan 8.290 nan 0.000 0.566 31 T N 0.201 114.751 114.554 -0.007 0.000 3.237 31 T HA 0.449 4.950 4.350 0.252 0.000 0.319 31 T C -1.233 173.460 174.700 -0.012 0.000 1.037 31 T CA -0.346 61.753 62.100 -0.002 0.000 1.048 31 T CB 1.899 70.772 68.868 0.009 0.000 1.081 31 T HN 0.720 nan 8.240 nan 0.000 0.455 32 D N 2.332 122.729 120.400 -0.005 0.000 2.508 32 D HA 0.183 4.974 4.640 0.252 0.000 0.224 32 D C 1.024 177.318 176.300 -0.011 0.000 1.171 32 D CA -0.197 53.795 54.000 -0.012 0.000 1.006 32 D CB 0.664 41.462 40.800 -0.003 0.000 1.073 32 D HN 0.458 nan 8.370 nan 0.000 0.513 33 E N 1.070 121.241 120.200 -0.049 0.000 2.085 33 E HA -0.171 4.330 4.350 0.252 0.000 0.194 33 E C 1.248 177.814 176.600 -0.056 0.000 0.994 33 E CA 1.127 57.478 56.400 -0.082 0.000 0.801 33 E CB 0.110 29.620 29.700 -0.316 0.000 0.743 33 E HN 0.431 nan 8.360 nan 0.000 0.453 34 D N -0.616 119.739 120.400 -0.075 0.000 2.126 34 D HA -0.195 4.597 4.640 0.252 0.000 0.190 34 D C 1.949 178.248 176.300 -0.002 0.000 1.001 34 D CA 1.554 55.529 54.000 -0.043 0.000 0.841 34 D CB -0.295 40.479 40.800 -0.043 0.000 0.949 34 D HN 0.018 nan 8.370 nan 0.000 0.446 35 S N -1.012 114.691 115.700 0.004 0.000 2.370 35 S HA -0.117 4.504 4.470 0.252 0.000 0.226 35 S C 2.007 176.627 174.600 0.034 0.000 1.033 35 S CA 0.808 59.018 58.200 0.016 0.000 1.011 35 S CB -0.286 62.925 63.200 0.017 0.000 0.852 35 S HN 0.223 nan 8.310 nan 0.000 0.457 36 I N 1.038 121.643 120.570 0.057 0.000 2.202 36 I HA -0.153 4.168 4.170 0.252 0.000 0.242 36 I C 2.389 178.565 176.117 0.099 0.000 1.091 36 I CA 1.080 62.428 61.300 0.081 0.000 1.368 36 I CB -0.400 37.673 38.000 0.122 0.000 1.058 36 I HN 0.332 nan 8.210 nan 0.000 0.410 37 L N 0.921 122.238 121.223 0.157 0.000 2.012 37 L HA -0.246 4.245 4.340 0.252 0.000 0.210 37 L C 2.336 179.247 176.870 0.068 0.000 1.073 37 L CA 1.812 56.763 54.840 0.185 0.000 0.748 37 L CB -0.439 41.721 42.059 0.168 0.000 0.891 37 L HN 0.294 nan 8.230 nan 0.000 0.431 38 N N -0.248 118.468 118.700 0.027 0.000 2.331 38 N HA -0.160 4.731 4.740 0.252 0.000 0.180 38 N C 1.813 177.298 175.510 -0.042 0.000 1.019 38 N CA 1.421 54.463 53.050 -0.013 0.000 0.881 38 N CB -0.079 38.395 38.487 -0.021 0.000 0.972 38 N HN 0.408 nan 8.380 nan 0.000 0.435 39 L N 0.751 121.959 121.223 -0.024 0.000 2.049 39 L HA 0.033 4.524 4.340 0.252 0.000 0.203 39 L C 2.107 178.954 176.870 -0.038 0.000 1.074 39 L CA 0.768 55.584 54.840 -0.039 0.000 0.749 39 L CB -0.183 41.880 42.059 0.006 0.000 0.907 39 L HN 0.010 nan 8.230 nan 0.000 0.439 40 L N -0.499 120.714 121.223 -0.017 0.000 2.141 40 L HA -0.156 4.336 4.340 0.252 0.000 0.209 40 L C 2.429 179.268 176.870 -0.052 0.000 1.094 40 L CA 1.612 56.432 54.840 -0.033 0.000 0.763 40 L CB -0.841 41.193 42.059 -0.043 0.000 0.908 40 L HN 0.488 nan 8.230 nan 0.000 0.437 41 T N -3.583 110.946 114.554 -0.043 0.000 3.118 41 T HA 0.119 4.620 4.350 0.252 0.000 0.260 41 T C 1.226 175.892 174.700 -0.057 0.000 1.139 41 T CA 0.615 62.687 62.100 -0.047 0.000 1.085 41 T CB 0.111 68.962 68.868 -0.028 0.000 0.934 41 T HN 0.269 nan 8.240 nan 0.000 0.518 42 A N 0.796 123.568 122.820 -0.080 0.000 2.503 42 A HA 0.498 4.969 4.320 0.252 0.000 0.263 42 A C 0.465 177.987 177.584 -0.103 0.000 1.258 42 A CA -0.682 51.285 52.037 -0.116 0.000 0.936 42 A CB 0.255 19.130 19.000 -0.209 0.000 1.070 42 A HN 0.203 nan 8.150 nan 0.000 0.522 43 R N 0.512 120.966 120.500 -0.077 0.000 2.686 43 R HA 0.475 4.966 4.340 0.252 0.000 0.286 43 R C 0.004 176.237 176.300 -0.112 0.000 0.969 43 R CA -0.246 55.799 56.100 -0.091 0.000 0.898 43 R CB 1.430 31.674 30.300 -0.092 0.000 1.183 43 R HN 0.367 nan 8.270 nan 0.000 0.456 44 S N 0.556 116.169 115.700 -0.146 0.000 2.608 44 S HA 0.042 4.663 4.470 0.252 0.000 0.261 44 S C 1.117 175.638 174.600 -0.132 0.000 1.314 44 S CA -0.462 57.665 58.200 -0.122 0.000 0.992 44 S CB 1.030 64.163 63.200 -0.112 0.000 0.935 44 S HN 0.675 nan 8.310 nan 0.000 0.564 45 N N 1.293 119.932 118.700 -0.102 0.000 2.069 45 N HA -0.204 4.688 4.740 0.252 0.000 0.191 45 N C 1.894 177.350 175.510 -0.089 0.000 1.031 45 N CA 1.675 54.667 53.050 -0.097 0.000 0.852 45 N CB -0.828 37.608 38.487 -0.085 0.000 1.018 45 N HN 0.823 nan 8.380 nan 0.000 0.423 46 A N 0.747 123.516 122.820 -0.085 0.000 1.986 46 A HA -0.187 4.285 4.320 0.252 0.000 0.220 46 A C 2.173 179.700 177.584 -0.095 0.000 1.171 46 A CA 1.426 53.421 52.037 -0.070 0.000 0.640 46 A CB -0.476 18.488 19.000 -0.059 0.000 0.811 46 A HN 0.558 nan 8.150 nan 0.000 0.451 47 Q N -1.084 118.594 119.800 -0.204 0.000 2.163 47 Q HA -0.041 4.450 4.340 0.252 0.000 0.198 47 Q C 2.302 178.237 176.000 -0.109 0.000 0.954 47 Q CA 0.796 56.376 55.803 -0.372 0.000 0.851 47 Q CB -0.089 28.079 28.738 -0.950 0.000 0.928 47 Q HN 0.651 nan 8.270 nan 0.000 0.459 48 R N 0.587 121.034 120.500 -0.088 0.000 2.091 48 R HA -0.163 4.328 4.340 0.252 0.000 0.238 48 R C 2.235 178.546 176.300 0.019 0.000 1.136 48 R CA 1.165 57.254 56.100 -0.018 0.000 0.959 48 R CB -0.213 30.050 30.300 -0.062 0.000 0.856 48 R HN 0.258 nan 8.270 nan 0.000 0.437 49 Q N 1.023 120.824 119.800 0.001 0.000 2.096 49 Q HA -0.207 4.284 4.340 0.252 0.000 0.204 49 Q C 2.057 178.100 176.000 0.070 0.000 0.982 49 Q CA 1.637 57.452 55.803 0.019 0.000 0.850 49 Q CB -0.295 28.446 28.738 0.005 0.000 0.901 49 Q HN 0.528 nan 8.270 nan 0.000 0.422 50 Q N -0.065 119.803 119.800 0.114 0.000 2.084 50 Q HA -0.082 4.409 4.340 0.252 0.000 0.202 50 Q C 2.243 178.374 176.000 0.217 0.000 0.978 50 Q CA 0.965 56.882 55.803 0.189 0.000 0.844 50 Q CB -0.112 28.813 28.738 0.312 0.000 0.898 50 Q HN 0.374 nan 8.270 nan 0.000 0.426 51 I N 0.413 121.142 120.570 0.264 0.000 2.179 51 I HA -0.280 4.041 4.170 0.252 0.000 0.242 51 I C 2.402 178.635 176.117 0.193 0.000 1.088 51 I CA 1.080 62.524 61.300 0.240 0.000 1.357 51 I CB -0.430 37.719 38.000 0.248 0.000 1.051 51 I HN 0.145 nan 8.210 nan 0.000 0.409 52 A N 0.282 123.174 122.820 0.121 0.000 1.933 52 A HA -0.204 4.267 4.320 0.252 0.000 0.218 52 A C 2.258 179.931 177.584 0.148 0.000 1.175 52 A CA 1.616 53.707 52.037 0.091 0.000 0.628 52 A CB -0.501 18.508 19.000 0.015 0.000 0.814 52 A HN 0.459 nan 8.150 nan 0.000 0.444 53 E N -0.494 119.779 120.200 0.122 0.000 2.072 53 E HA -0.138 4.363 4.350 0.252 0.000 0.190 53 E C 1.892 178.561 176.600 0.114 0.000 0.982 53 E CA 0.913 57.376 56.400 0.105 0.000 0.803 53 E CB -0.165 29.579 29.700 0.074 0.000 0.755 53 E HN 0.548 nan 8.360 nan 0.000 0.453 54 E N 0.638 120.911 120.200 0.121 0.000 2.077 54 E HA -0.166 4.335 4.350 0.252 0.000 0.193 54 E C 1.855 178.508 176.600 0.088 0.000 0.989 54 E CA 0.572 57.018 56.400 0.076 0.000 0.800 54 E CB -0.427 29.310 29.700 0.062 0.000 0.746 54 E HN 0.208 nan 8.360 nan 0.000 0.452 55 F N 2.461 122.449 119.950 0.064 0.000 2.065 55 F HA -0.254 4.426 4.527 0.255 0.000 0.298 55 F C 2.439 178.323 175.800 0.141 0.000 1.112 55 F CA 1.908 60.010 58.000 0.170 0.000 1.212 55 F CB 0.039 39.166 39.000 0.211 0.000 0.975 55 F HN -0.017 nan 8.300 nan 0.000 0.476 56 E N 0.018 120.411 120.200 0.322 0.000 2.085 56 E HA -0.239 4.262 4.350 0.252 0.000 0.194 56 E C 2.220 178.831 176.600 0.018 0.000 0.994 56 E CA 2.061 58.574 56.400 0.189 0.000 0.801 56 E CB -0.519 29.283 29.700 0.171 0.000 0.743 56 E HN 0.584 nan 8.360 nan 0.000 0.453 57 T N -1.330 113.206 114.554 -0.029 0.000 2.915 57 T HA -0.049 4.452 4.350 0.252 0.000 0.269 57 T C 2.188 176.767 174.700 -0.202 0.000 1.071 57 T CA 0.927 62.975 62.100 -0.087 0.000 1.132 57 T CB -0.275 68.552 68.868 -0.068 0.000 0.878 57 T HN 0.128 nan 8.240 nan 0.000 0.479 58 L N -1.634 119.361 121.223 -0.381 0.000 2.249 58 L HA 0.303 4.794 4.340 0.252 0.000 0.207 58 L C 1.668 178.035 176.870 -0.839 0.000 1.090 58 L CA 0.813 55.218 54.840 -0.725 0.000 0.802 58 L CB -0.130 41.233 42.059 -1.159 0.000 0.947 58 L HN 0.222 nan 8.230 nan 0.000 0.453 59 F N -1.035 118.752 119.950 -0.272 0.000 2.784 59 F HA 0.364 5.042 4.527 0.251 0.000 0.323 59 F C 1.633 177.346 175.800 -0.146 0.000 1.085 59 F CA 0.005 57.834 58.000 -0.285 0.000 1.196 59 F CB -0.165 38.483 39.000 -0.586 0.000 1.053 59 F HN 0.015 nan 8.300 nan 0.000 0.578 60 G N 1.893 110.721 108.800 0.046 0.000 2.283 60 G HA2 -0.311 3.800 3.960 0.252 0.000 0.280 60 G HA3 -0.311 3.800 3.960 0.252 0.000 0.280 60 G C 0.171 175.139 174.900 0.114 0.000 1.029 60 G CA 0.207 45.347 45.100 0.066 0.000 0.840 60 G HN 0.413 nan 8.290 nan 0.000 0.505 61 R N -0.884 119.730 120.500 0.189 0.000 2.837 61 R HA 0.564 5.056 4.340 0.252 0.000 0.271 61 R C -1.315 175.200 176.300 0.360 0.000 0.993 61 R CA -1.044 55.210 56.100 0.257 0.000 0.931 61 R CB 1.286 31.773 30.300 0.311 0.000 1.206 61 R HN 0.170 nan 8.270 nan 0.000 0.474 62 D N 1.175 121.719 120.400 0.240 0.000 2.317 62 D HA 0.077 4.868 4.640 0.252 0.000 0.234 62 D C 0.852 177.169 176.300 0.029 0.000 1.112 62 D CA -0.505 53.590 54.000 0.158 0.000 0.840 62 D CB 1.127 41.971 40.800 0.074 0.000 1.078 62 D HN 0.396 nan 8.370 nan 0.000 0.486 63 L N 4.876 126.007 121.223 -0.154 0.000 1.963 63 L HA -0.200 4.292 4.340 0.252 0.000 0.220 63 L C 1.752 178.416 176.870 -0.344 0.000 1.076 63 L CA 1.826 56.261 54.840 -0.675 0.000 0.772 63 L CB -0.684 40.939 42.059 -0.727 0.000 0.892 63 L HN 0.504 nan 8.230 nan 0.000 0.435 64 V N 0.334 120.130 119.914 -0.197 0.000 2.282 64 V HA -0.387 3.884 4.120 0.252 0.000 0.249 64 V C 2.312 178.345 176.094 -0.102 0.000 1.057 64 V CA 2.502 64.719 62.300 -0.139 0.000 1.032 64 V CB -1.069 30.693 31.823 -0.101 0.000 0.645 64 V HN 0.607 nan 8.190 nan 0.000 0.447 65 N N -0.321 118.339 118.700 -0.067 0.000 2.188 65 N HA -0.174 4.717 4.740 0.252 0.000 0.184 65 N C 1.514 177.005 175.510 -0.032 0.000 1.018 65 N CA 1.284 54.315 53.050 -0.032 0.000 0.858 65 N CB -0.189 38.297 38.487 -0.001 0.000 0.989 65 N HN 0.474 nan 8.380 nan 0.000 0.426 66 D N 0.787 121.160 120.400 -0.045 0.000 2.104 66 D HA -0.127 4.664 4.640 0.252 0.000 0.194 66 D C 1.897 178.165 176.300 -0.053 0.000 0.994 66 D CA 1.143 55.122 54.000 -0.035 0.000 0.830 66 D CB -0.079 40.702 40.800 -0.033 0.000 0.959 66 D HN 0.267 nan 8.370 nan 0.000 0.452 67 M N 0.006 119.547 119.600 -0.098 0.000 2.175 67 M HA -0.125 4.506 4.480 0.252 0.000 0.264 67 M C 1.998 178.273 176.300 -0.040 0.000 1.063 67 M CA 1.209 56.465 55.300 -0.073 0.000 1.119 67 M CB -0.124 32.410 32.600 -0.110 0.000 1.377 67 M HN -0.082 nan 8.290 nan 0.000 0.415 68 K N 0.211 120.584 120.400 -0.046 0.000 2.097 68 K HA -0.120 4.351 4.320 0.252 0.000 0.206 68 K C 2.002 178.597 176.600 -0.008 0.000 1.049 68 K CA 1.824 58.094 56.287 -0.028 0.000 0.933 68 K CB -0.208 32.275 32.500 -0.028 0.000 0.717 68 K HN 0.372 nan 8.250 nan 0.000 0.442 69 S N 0.223 115.919 115.700 -0.006 0.000 2.558 69 S HA 0.050 4.671 4.470 0.252 0.000 0.217 69 S C 1.365 175.970 174.600 0.008 0.000 0.975 69 S CA 0.296 58.498 58.200 0.003 0.000 0.912 69 S CB 0.186 63.389 63.200 0.005 0.000 0.776 69 S HN 0.182 nan 8.310 nan 0.000 0.526 70 E N 0.487 120.693 120.200 0.011 0.000 2.447 70 E HA 0.340 4.842 4.350 0.252 0.000 0.204 70 E C 0.310 176.936 176.600 0.043 0.000 0.977 70 E CA 0.053 56.466 56.400 0.020 0.000 0.950 70 E CB 0.380 30.089 29.700 0.016 0.000 0.975 70 E HN 0.522 nan 8.360 nan 0.000 0.496 71 L N -0.078 121.178 121.223 0.056 0.000 2.365 71 L HA 0.474 4.965 4.340 0.252 0.000 0.267 71 L C 0.358 177.277 176.870 0.082 0.000 1.033 71 L CA -0.377 54.530 54.840 0.111 0.000 0.802 71 L CB 1.823 43.967 42.059 0.141 0.000 1.267 71 L HN -0.186 nan 8.230 nan 0.000 0.457 72 T N -1.082 113.543 114.554 0.118 0.000 2.816 72 T HA 0.594 5.095 4.350 0.252 0.000 0.299 72 T C 0.043 174.783 174.700 0.065 0.000 1.230 72 T CA 0.491 62.631 62.100 0.066 0.000 1.007 72 T CB 1.553 70.445 68.868 0.040 0.000 1.289 72 T HN 1.029 nan 8.240 nan 0.000 0.508 73 G N 2.408 111.217 108.800 0.014 0.000 2.614 73 G HA2 -0.298 3.813 3.960 0.252 0.000 0.303 73 G HA3 -0.298 3.813 3.960 0.252 0.000 0.303 73 G C 0.823 175.685 174.900 -0.063 0.000 1.270 73 G CA 1.030 46.114 45.100 -0.026 0.000 0.988 73 G HN 0.839 nan 8.290 nan 0.000 0.551 74 K N -0.492 119.806 120.400 -0.170 0.000 2.217 74 K HA 0.069 4.540 4.320 0.252 0.000 0.202 74 K C 2.326 178.818 176.600 -0.181 0.000 1.051 74 K CA 1.440 57.497 56.287 -0.384 0.000 0.952 74 K CB -0.037 31.871 32.500 -0.987 0.000 0.736 74 K HN 0.339 nan 8.250 nan 0.000 0.453 75 F N 2.956 122.847 119.950 -0.098 0.000 2.102 75 F HA -0.183 4.497 4.527 0.256 0.000 0.298 75 F C 2.395 178.222 175.800 0.045 0.000 1.105 75 F CA 1.585 59.638 58.000 0.088 0.000 1.239 75 F CB -0.181 38.864 39.000 0.076 0.000 0.991 75 F HN 0.052 nan 8.300 nan 0.000 0.474 76 E N 0.316 120.485 120.200 -0.051 0.000 2.085 76 E HA -0.261 4.240 4.350 0.252 0.000 0.194 76 E C 2.191 178.696 176.600 -0.157 0.000 0.994 76 E CA 1.574 57.892 56.400 -0.136 0.000 0.801 76 E CB -0.159 29.526 29.700 -0.025 0.000 0.743 76 E HN 0.425 nan 8.360 nan 0.000 0.453 77 K N 0.064 120.410 120.400 -0.091 0.000 2.057 77 K HA -0.175 4.296 4.320 0.252 0.000 0.207 77 K C 2.295 178.865 176.600 -0.050 0.000 1.049 77 K CA 1.219 57.480 56.287 -0.044 0.000 0.931 77 K CB -0.212 32.284 32.500 -0.006 0.000 0.714 77 K HN 0.180 nan 8.250 nan 0.000 0.440 78 L N 1.279 122.462 121.223 -0.066 0.000 2.027 78 L HA -0.140 4.351 4.340 0.252 0.000 0.206 78 L C 1.956 178.699 176.870 -0.211 0.000 1.074 78 L CA 1.447 56.241 54.840 -0.077 0.000 0.745 78 L CB -0.332 41.732 42.059 0.008 0.000 0.898 78 L HN 0.042 nan 8.230 nan 0.000 0.433 79 I N -0.624 119.722 120.570 -0.373 0.000 2.163 79 I HA -0.258 4.063 4.170 0.252 0.000 0.243 79 I C 2.638 178.610 176.117 -0.242 0.000 1.085 79 I CA 1.331 62.415 61.300 -0.360 0.000 1.347 79 I CB -1.384 36.320 38.000 -0.494 0.000 1.044 79 I HN 0.127 nan 8.210 nan 0.000 0.408 80 V N 1.335 121.127 119.914 -0.204 0.000 2.332 80 V HA -0.289 3.982 4.120 0.252 0.000 0.248 80 V C 2.799 178.781 176.094 -0.187 0.000 1.055 80 V CA 1.945 64.147 62.300 -0.163 0.000 1.038 80 V CB -1.076 30.680 31.823 -0.113 0.000 0.651 80 V HN 0.488 nan 8.190 nan 0.000 0.450 81 A N -0.672 122.047 122.820 -0.170 0.000 1.930 81 A HA -0.134 4.337 4.320 0.252 0.000 0.217 81 A C 2.068 179.410 177.584 -0.403 0.000 1.175 81 A CA 1.442 53.334 52.037 -0.241 0.000 0.627 81 A CB -0.495 18.444 19.000 -0.102 0.000 0.815 81 A HN 0.403 nan 8.150 nan 0.000 0.443 82 L N -0.907 120.142 121.223 -0.290 0.000 2.191 82 L HA -0.041 4.450 4.340 0.252 0.000 0.212 82 L C 2.169 178.901 176.870 -0.230 0.000 1.103 82 L CA 1.417 56.100 54.840 -0.260 0.000 0.769 82 L CB -0.762 41.178 42.059 -0.199 0.000 0.908 82 L HN 0.328 nan 8.230 nan 0.000 0.438 83 M N -1.474 117.997 119.600 -0.215 0.000 2.514 83 M HA 0.032 4.663 4.480 0.252 0.000 0.258 83 M C 0.775 176.972 176.300 -0.171 0.000 1.119 83 M CA 0.243 55.441 55.300 -0.171 0.000 1.111 83 M CB -0.485 32.024 32.600 -0.153 0.000 1.390 83 M HN -0.088 nan 8.290 nan 0.000 0.475 84 K N 2.282 122.545 120.400 -0.228 0.000 2.383 84 K HA 0.195 4.667 4.320 0.252 0.000 0.286 84 K C -2.342 174.180 176.600 -0.130 0.000 1.051 84 K CA -1.636 54.534 56.287 -0.195 0.000 0.974 84 K CB 0.332 32.693 32.500 -0.232 0.000 0.968 84 K HN -0.030 nan 8.250 nan 0.000 0.475 85 P HA -0.061 nan 4.420 nan 0.000 0.263 85 P C 0.391 177.699 177.300 0.013 0.000 1.168 85 P CA 0.403 63.485 63.100 -0.030 0.000 0.759 85 P CB 0.540 32.232 31.700 -0.013 0.000 0.782 86 S N 3.296 119.001 115.700 0.009 0.000 2.359 86 S HA -0.221 4.400 4.470 0.252 0.000 0.223 86 S C 1.754 176.413 174.600 0.099 0.000 1.039 86 S CA 1.191 59.422 58.200 0.051 0.000 1.042 86 S CB -0.443 62.772 63.200 0.026 0.000 0.915 86 S HN 0.511 nan 8.310 nan 0.000 0.439 87 R N 0.451 120.992 120.500 0.068 0.000 2.153 87 R HA -0.136 4.356 4.340 0.252 0.000 0.252 87 R C 1.830 178.191 176.300 0.102 0.000 1.158 87 R CA 1.335 57.478 56.100 0.072 0.000 0.975 87 R CB -0.492 29.835 30.300 0.045 0.000 0.871 87 R HN 0.416 nan 8.270 nan 0.000 0.450 88 L N -1.663 119.628 121.223 0.114 0.000 2.590 88 L HA 0.033 4.524 4.340 0.252 0.000 0.227 88 L C 1.859 178.875 176.870 0.244 0.000 1.099 88 L CA -0.163 54.761 54.840 0.140 0.000 0.872 88 L CB -0.214 41.892 42.059 0.079 0.000 1.088 88 L HN 0.068 nan 8.230 nan 0.000 0.479 89 Y N 1.717 122.073 120.300 0.094 0.000 2.089 89 Y HA -0.289 4.439 4.550 0.295 0.000 0.282 89 Y C 2.244 178.274 175.900 0.217 0.000 1.139 89 Y CA 1.707 59.882 58.100 0.125 0.000 1.123 89 Y CB -0.156 38.339 38.460 0.059 0.000 0.980 89 Y HN 0.176 nan 8.280 nan 0.000 0.493 90 D N -0.174 120.263 120.400 0.061 0.000 2.106 90 D HA -0.216 4.575 4.640 0.252 0.000 0.191 90 D C 2.296 178.645 176.300 0.082 0.000 0.997 90 D CA 1.749 55.747 54.000 -0.004 0.000 0.834 90 D CB -0.695 40.145 40.800 0.067 0.000 0.956 90 D HN 0.441 nan 8.370 nan 0.000 0.448 91 A N -0.167 122.777 122.820 0.206 0.000 1.940 91 A HA -0.238 4.234 4.320 0.252 0.000 0.219 91 A C 2.217 180.065 177.584 0.440 0.000 1.176 91 A CA 1.586 53.852 52.037 0.382 0.000 0.631 91 A CB -1.079 18.177 19.000 0.427 0.000 0.814 91 A HN 0.429 nan 8.150 nan 0.000 0.446 92 Y N 0.503 120.936 120.300 0.222 0.000 2.145 92 Y HA -0.178 4.530 4.550 0.263 0.000 0.286 92 Y C 2.328 178.283 175.900 0.092 0.000 1.145 92 Y CA 2.125 60.346 58.100 0.203 0.000 1.148 92 Y CB -0.063 38.501 38.460 0.173 0.000 0.981 92 Y HN 0.286 nan 8.280 nan 0.000 0.507 93 E N 0.556 120.756 120.200 -0.001 0.000 2.110 93 E HA -0.174 4.327 4.350 0.252 0.000 0.193 93 E C 2.336 178.938 176.600 0.004 0.000 0.988 93 E CA 1.295 57.658 56.400 -0.062 0.000 0.804 93 E CB -0.472 29.136 29.700 -0.154 0.000 0.745 93 E HN 0.566 nan 8.360 nan 0.000 0.458 94 L N 0.666 121.914 121.223 0.041 0.000 2.017 94 L HA -0.215 4.277 4.340 0.252 0.000 0.208 94 L C 2.560 179.469 176.870 0.065 0.000 1.073 94 L CA 1.395 56.269 54.840 0.057 0.000 0.745 94 L CB -0.440 41.658 42.059 0.064 0.000 0.894 94 L HN 0.077 nan 8.230 nan 0.000 0.432 95 K N -0.387 120.074 120.400 0.102 0.000 2.026 95 K HA -0.267 4.204 4.320 0.252 0.000 0.208 95 K C 2.234 178.743 176.600 -0.152 0.000 1.048 95 K CA 1.653 57.897 56.287 -0.073 0.000 0.929 95 K CB -0.553 31.588 32.500 -0.598 0.000 0.713 95 K HN 0.316 nan 8.250 nan 0.000 0.439 96 H N -0.812 118.080 119.070 -0.297 0.000 2.456 96 H HA -0.039 4.635 4.556 0.197 0.000 0.296 96 H C 1.245 176.479 175.328 -0.156 0.000 1.079 96 H CA 1.319 57.198 56.048 -0.280 0.000 1.322 96 H CB 0.227 29.752 29.762 -0.395 0.000 1.388 96 H HN 0.384 nan 8.280 nan 0.000 0.538 97 A N 0.120 122.877 122.820 -0.105 0.000 2.132 97 A HA 0.095 4.566 4.320 0.252 0.000 0.213 97 A C 2.380 179.909 177.584 -0.091 0.000 1.154 97 A CA 0.073 52.054 52.037 -0.093 0.000 0.753 97 A CB -0.051 18.952 19.000 0.005 0.000 0.826 97 A HN 0.349 nan 8.150 nan 0.000 0.469 98 L N -0.858 120.314 121.223 -0.086 0.000 2.262 98 L HA 0.119 4.610 4.340 0.252 0.000 0.197 98 L C 1.259 178.078 176.870 -0.085 0.000 1.073 98 L CA 0.034 54.837 54.840 -0.062 0.000 0.800 98 L CB -0.302 41.741 42.059 -0.027 0.000 0.987 98 L HN 0.245 nan 8.230 nan 0.000 0.470 99 K N 1.647 121.978 120.400 -0.115 0.000 2.579 99 K HA 0.012 4.484 4.320 0.252 0.000 0.277 99 K C 0.109 176.635 176.600 -0.124 0.000 0.985 99 K CA 1.040 57.253 56.287 -0.123 0.000 1.088 99 K CB -0.097 32.312 32.500 -0.152 0.000 0.836 99 K HN 0.300 nan 8.250 nan 0.000 0.487 100 G N 2.210 110.955 108.800 -0.091 0.000 2.764 100 G HA2 -0.119 3.992 3.960 0.252 0.000 0.686 100 G HA3 -0.119 3.992 3.960 0.252 0.000 0.686 100 G C 0.667 175.527 174.900 -0.068 0.000 1.258 100 G CA 0.013 45.065 45.100 -0.081 0.000 0.846 100 G HN 0.922 nan 8.290 nan 0.000 0.596 101 A N 1.801 124.589 122.820 -0.052 0.000 1.915 101 A HA 0.259 4.730 4.320 0.252 0.000 0.220 101 A C 2.238 179.796 177.584 -0.043 0.000 1.198 101 A CA 2.660 54.672 52.037 -0.042 0.000 0.647 101 A CB -0.649 18.330 19.000 -0.035 0.000 0.825 101 A HN 2.533 nan 8.150 nan 0.000 0.456 102 G N 0.058 108.828 108.800 -0.051 0.000 2.394 102 G HA2 0.447 4.558 3.960 0.252 0.000 0.298 102 G HA3 0.447 4.558 3.960 0.252 0.000 0.298 102 G C -0.046 174.817 174.900 -0.061 0.000 1.087 102 G CA 0.106 45.175 45.100 -0.051 0.000 1.035 102 G HN 0.210 nan 8.290 nan 0.000 0.420 103 T N 1.389 115.916 114.554 -0.046 0.000 2.868 103 T HA 0.124 4.625 4.350 0.252 0.000 0.292 103 T C 0.064 174.741 174.700 -0.038 0.000 1.028 103 T CA 0.126 62.200 62.100 -0.042 0.000 1.059 103 T CB 1.177 70.038 68.868 -0.013 0.000 0.991 103 T HN 0.479 nan 8.240 nan 0.000 0.531 104 D N 1.417 121.797 120.400 -0.033 0.000 2.518 104 D HA 0.222 5.013 4.640 0.252 0.000 0.230 104 D C 0.808 177.128 176.300 0.034 0.000 1.138 104 D CA -0.338 53.657 54.000 -0.009 0.000 0.964 104 D CB 0.608 41.402 40.800 -0.009 0.000 1.011 104 D HN 0.400 nan 8.370 nan 0.000 0.517 105 E N 1.648 121.864 120.200 0.028 0.000 2.085 105 E HA -0.193 4.309 4.350 0.252 0.000 0.194 105 E C 1.730 178.390 176.600 0.100 0.000 0.994 105 E CA 0.907 57.351 56.400 0.073 0.000 0.801 105 E CB 0.175 29.821 29.700 -0.091 0.000 0.743 105 E HN 0.292 nan 8.360 nan 0.000 0.453 106 K N 0.611 121.045 120.400 0.057 0.000 2.044 106 K HA -0.182 4.289 4.320 0.252 0.000 0.210 106 K C 1.969 178.633 176.600 0.106 0.000 1.049 106 K CA 1.444 57.777 56.287 0.076 0.000 0.927 106 K CB -0.307 32.229 32.500 0.060 0.000 0.713 106 K HN 0.092 nan 8.250 nan 0.000 0.443 107 V N 1.859 121.833 119.914 0.100 0.000 2.358 107 V HA -0.237 4.034 4.120 0.252 0.000 0.246 107 V C 2.463 178.610 176.094 0.089 0.000 1.047 107 V CA 1.376 63.730 62.300 0.091 0.000 1.035 107 V CB -0.354 31.533 31.823 0.107 0.000 0.658 107 V HN 0.260 nan 8.190 nan 0.000 0.452 108 L N -0.361 120.921 121.223 0.098 0.000 2.012 108 L HA -0.198 4.293 4.340 0.252 0.000 0.210 108 L C 2.641 179.574 176.870 0.104 0.000 1.073 108 L CA 2.112 57.003 54.840 0.085 0.000 0.748 108 L CB -1.383 40.734 42.059 0.097 0.000 0.891 108 L HN 0.325 nan 8.230 nan 0.000 0.431 109 T N -0.729 113.934 114.554 0.181 0.000 2.622 109 T HA -0.275 4.226 4.350 0.252 0.000 0.266 109 T C 1.758 176.556 174.700 0.164 0.000 1.047 109 T CA 1.833 64.046 62.100 0.189 0.000 1.159 109 T CB -0.263 68.754 68.868 0.248 0.000 0.863 109 T HN 0.426 nan 8.240 nan 0.000 0.422 110 E N 0.591 120.912 120.200 0.202 0.000 2.033 110 E HA -0.181 4.320 4.350 0.252 0.000 0.199 110 E C 2.221 178.944 176.600 0.205 0.000 1.011 110 E CA 1.527 58.089 56.400 0.270 0.000 0.815 110 E CB -0.311 29.503 29.700 0.189 0.000 0.755 110 E HN 0.511 nan 8.360 nan 0.000 0.451 111 I N 0.458 121.101 120.570 0.123 0.000 2.163 111 I HA -0.258 4.063 4.170 0.252 0.000 0.240 111 I C 2.559 178.717 176.117 0.068 0.000 1.081 111 I CA 1.002 62.355 61.300 0.088 0.000 1.353 111 I CB -0.232 37.798 38.000 0.049 0.000 1.054 111 I HN 0.204 nan 8.210 nan 0.000 0.407 112 I N 0.902 121.497 120.570 0.042 0.000 2.286 112 I HA -0.250 4.071 4.170 0.252 0.000 0.248 112 I C 2.626 178.750 176.117 0.012 0.000 1.115 112 I CA 1.329 62.635 61.300 0.010 0.000 1.392 112 I CB -0.421 37.561 38.000 -0.030 0.000 1.065 112 I HN 0.166 nan 8.210 nan 0.000 0.418 113 A N -0.045 122.788 122.820 0.023 0.000 2.067 113 A HA -0.092 4.380 4.320 0.252 0.000 0.217 113 A C 2.198 179.775 177.584 -0.011 0.000 1.156 113 A CA 1.564 53.590 52.037 -0.017 0.000 0.683 113 A CB -0.375 18.582 19.000 -0.071 0.000 0.808 113 A HN 0.491 nan 8.150 nan 0.000 0.455 114 S N -2.029 113.710 115.700 0.065 0.000 2.629 114 S HA 0.416 5.037 4.470 0.252 0.000 0.236 114 S C 0.280 174.939 174.600 0.099 0.000 1.010 114 S CA -0.542 57.724 58.200 0.111 0.000 0.981 114 S CB 0.199 63.554 63.200 0.258 0.000 0.919 114 S HN 0.235 nan 8.310 nan 0.000 0.514 115 R N 3.382 123.925 120.500 0.072 0.000 2.346 115 R HA 0.512 5.004 4.340 0.252 0.000 0.311 115 R C 0.089 176.417 176.300 0.047 0.000 0.983 115 R CA -0.203 55.935 56.100 0.063 0.000 0.880 115 R CB 1.064 31.398 30.300 0.057 0.000 1.100 115 R HN 0.443 nan 8.270 nan 0.000 0.453 116 T N 1.181 115.763 114.554 0.048 0.000 2.898 116 T HA 0.141 4.642 4.350 0.252 0.000 0.301 116 T C -1.647 173.071 174.700 0.029 0.000 1.049 116 T CA -1.385 60.737 62.100 0.037 0.000 1.095 116 T CB 0.745 69.636 68.868 0.039 0.000 0.976 116 T HN 0.279 nan 8.240 nan 0.000 0.539 117 P HA -0.232 nan 4.420 nan 0.000 0.222 117 P C 1.405 178.717 177.300 0.020 0.000 1.159 117 P CA 1.539 64.648 63.100 0.016 0.000 0.920 117 P CB 0.019 31.726 31.700 0.012 0.000 0.793 118 E N -0.620 119.593 120.200 0.023 0.000 2.097 118 E HA -0.218 4.283 4.350 0.252 0.000 0.196 118 E C 1.994 178.613 176.600 0.031 0.000 1.000 118 E CA 1.475 57.890 56.400 0.025 0.000 0.804 118 E CB -0.575 29.140 29.700 0.026 0.000 0.740 118 E HN 0.465 nan 8.360 nan 0.000 0.454 119 E N 0.099 120.321 120.200 0.036 0.000 2.072 119 E HA -0.126 4.375 4.350 0.252 0.000 0.191 119 E C 2.157 178.782 176.600 0.042 0.000 0.985 119 E CA 0.648 57.075 56.400 0.045 0.000 0.801 119 E CB -0.085 29.646 29.700 0.052 0.000 0.750 119 E HN 0.208 nan 8.360 nan 0.000 0.452 120 L N 1.081 122.324 121.223 0.033 0.000 2.046 120 L HA -0.195 4.296 4.340 0.252 0.000 0.208 120 L C 2.747 179.631 176.870 0.022 0.000 1.077 120 L CA 1.470 56.324 54.840 0.023 0.000 0.747 120 L CB -0.371 41.695 42.059 0.011 0.000 0.896 120 L HN 0.152 nan 8.230 nan 0.000 0.432 121 R N 0.110 120.624 120.500 0.023 0.000 2.148 121 R HA -0.031 4.460 4.340 0.252 0.000 0.223 121 R C 2.175 178.497 176.300 0.036 0.000 1.088 121 R CA 1.058 57.173 56.100 0.024 0.000 0.985 121 R CB -0.581 29.731 30.300 0.019 0.000 0.880 121 R HN 0.205 nan 8.270 nan 0.000 0.451 122 A N 1.914 124.759 122.820 0.040 0.000 1.898 122 A HA -0.045 4.426 4.320 0.252 0.000 0.216 122 A C 2.199 179.823 177.584 0.066 0.000 1.181 122 A CA 1.149 53.215 52.037 0.049 0.000 0.620 122 A CB -0.432 18.597 19.000 0.047 0.000 0.819 122 A HN 0.288 nan 8.150 nan 0.000 0.442 123 I N -0.219 120.394 120.570 0.070 0.000 2.163 123 I HA -0.315 4.006 4.170 0.252 0.000 0.243 123 I C 2.491 178.678 176.117 0.116 0.000 1.085 123 I CA 1.737 63.094 61.300 0.095 0.000 1.347 123 I CB -0.243 37.801 38.000 0.073 0.000 1.044 123 I HN 0.273 nan 8.210 nan 0.000 0.408 124 K N 0.057 120.499 120.400 0.071 0.000 2.063 124 K HA -0.281 4.190 4.320 0.252 0.000 0.208 124 K C 2.194 178.868 176.600 0.123 0.000 1.048 124 K CA 1.693 58.022 56.287 0.070 0.000 0.928 124 K CB -0.249 32.266 32.500 0.026 0.000 0.713 124 K HN 0.402 nan 8.250 nan 0.000 0.442 125 Q N 0.262 120.117 119.800 0.092 0.000 2.083 125 Q HA -0.104 4.388 4.340 0.252 0.000 0.198 125 Q C 2.057 178.111 176.000 0.090 0.000 0.969 125 Q CA 1.253 57.105 55.803 0.082 0.000 0.838 125 Q CB -0.043 28.727 28.738 0.053 0.000 0.900 125 Q HN 0.327 nan 8.270 nan 0.000 0.436 126 A N -0.024 122.853 122.820 0.095 0.000 1.902 126 A HA -0.235 4.237 4.320 0.252 0.000 0.217 126 A C 1.885 179.514 177.584 0.075 0.000 1.181 126 A CA 1.478 53.557 52.037 0.070 0.000 0.623 126 A CB -1.117 17.930 19.000 0.079 0.000 0.818 126 A HN 0.663 nan 8.150 nan 0.000 0.443 127 Y N 0.403 120.735 120.300 0.053 0.000 2.128 127 Y HA -0.249 4.445 4.550 0.240 0.000 0.284 127 Y C 2.363 178.328 175.900 0.107 0.000 1.154 127 Y CA 2.443 60.623 58.100 0.133 0.000 1.149 127 Y CB -0.250 38.316 38.460 0.177 0.000 0.976 127 Y HN 0.488 nan 8.280 nan 0.000 0.505 128 E N -0.186 120.178 120.200 0.272 0.000 2.150 128 E HA -0.187 4.315 4.350 0.252 0.000 0.193 128 E C 1.974 178.588 176.600 0.025 0.000 0.985 128 E CA 1.350 57.848 56.400 0.163 0.000 0.814 128 E CB -0.047 29.747 29.700 0.157 0.000 0.752 128 E HN 0.634 nan 8.360 nan 0.000 0.466 129 E N 0.047 120.238 120.200 -0.015 0.000 2.047 129 E HA -0.169 4.332 4.350 0.252 0.000 0.191 129 E C 2.070 178.574 176.600 -0.160 0.000 0.987 129 E CA 0.870 57.233 56.400 -0.063 0.000 0.799 129 E CB 0.045 29.717 29.700 -0.047 0.000 0.752 129 E HN 0.201 nan 8.360 nan 0.000 0.449 130 E N 0.052 120.057 120.200 -0.324 0.000 2.051 130 E HA -0.158 4.343 4.350 0.252 0.000 0.192 130 E C 1.670 177.917 176.600 -0.588 0.000 0.991 130 E CA 1.354 57.386 56.400 -0.613 0.000 0.799 130 E CB -0.053 28.922 29.700 -1.209 0.000 0.748 130 E HN 0.405 nan 8.360 nan 0.000 0.449 131 Y N -1.393 118.790 120.300 -0.196 0.000 2.430 131 Y HA 0.334 5.037 4.550 0.256 0.000 0.248 131 Y C 1.606 177.435 175.900 -0.117 0.000 1.108 131 Y CA 0.272 58.242 58.100 -0.217 0.000 1.264 131 Y CB 0.542 38.734 38.460 -0.447 0.000 1.172 131 Y HN 0.129 nan 8.280 nan 0.000 0.520 132 G N 0.375 109.192 108.800 0.028 0.000 2.155 132 G HA2 -0.288 3.823 3.960 0.252 0.000 0.257 132 G HA3 -0.288 3.823 3.960 0.252 0.000 0.257 132 G C 0.259 175.211 174.900 0.086 0.000 0.983 132 G CA 0.598 45.727 45.100 0.048 0.000 0.676 132 G HN 0.290 nan 8.290 nan 0.000 0.528 133 S N -0.213 115.568 115.700 0.135 0.000 2.537 133 S HA 0.533 5.154 4.470 0.252 0.000 0.301 133 S C 0.076 174.862 174.600 0.310 0.000 1.092 133 S CA -0.696 57.626 58.200 0.203 0.000 1.048 133 S CB 1.185 64.530 63.200 0.241 0.000 1.053 133 S HN 0.450 nan 8.310 nan 0.000 0.501 134 N N 2.856 121.682 118.700 0.210 0.000 2.442 134 N HA 0.037 4.928 4.740 0.252 0.000 0.265 134 N C 0.971 176.542 175.510 0.102 0.000 1.138 134 N CA -0.332 52.813 53.050 0.159 0.000 0.956 134 N CB 0.770 39.303 38.487 0.077 0.000 1.067 134 N HN 0.518 nan 8.380 nan 0.000 0.474 135 L N 5.211 126.410 121.223 -0.040 0.000 1.989 135 L HA -0.154 4.337 4.340 0.252 0.000 0.211 135 L C 2.248 178.974 176.870 -0.239 0.000 1.071 135 L CA 1.936 56.499 54.840 -0.461 0.000 0.749 135 L CB -0.843 40.837 42.059 -0.631 0.000 0.890 135 L HN 0.738 nan 8.230 nan 0.000 0.431 136 E N -0.815 119.306 120.200 -0.132 0.000 2.070 136 E HA -0.286 4.215 4.350 0.252 0.000 0.197 136 E C 1.793 178.353 176.600 -0.067 0.000 1.004 136 E CA 1.740 58.085 56.400 -0.092 0.000 0.805 136 E CB -0.108 29.557 29.700 -0.058 0.000 0.744 136 E HN 0.576 nan 8.360 nan 0.000 0.451 137 D N 0.602 120.981 120.400 -0.035 0.000 2.123 137 D HA -0.160 4.631 4.640 0.252 0.000 0.196 137 D C 1.607 177.897 176.300 -0.016 0.000 0.992 137 D CA 1.110 55.102 54.000 -0.014 0.000 0.833 137 D CB -0.380 40.427 40.800 0.012 0.000 0.954 137 D HN 0.236 nan 8.370 nan 0.000 0.455 138 D N -0.099 120.291 120.400 -0.016 0.000 2.117 138 D HA -0.088 4.703 4.640 0.252 0.000 0.197 138 D C 2.276 178.552 176.300 -0.040 0.000 0.987 138 D CA 0.363 54.359 54.000 -0.007 0.000 0.829 138 D CB -0.189 40.630 40.800 0.032 0.000 0.961 138 D HN 0.061 nan 8.370 nan 0.000 0.460 139 V N 0.487 120.353 119.914 -0.080 0.000 2.358 139 V HA -0.174 4.097 4.120 0.252 0.000 0.246 139 V C 2.622 178.681 176.094 -0.058 0.000 1.047 139 V CA 0.862 63.114 62.300 -0.080 0.000 1.035 139 V CB -0.296 31.455 31.823 -0.119 0.000 0.658 139 V HN 0.054 nan 8.190 nan 0.000 0.452 140 V N 0.925 120.806 119.914 -0.054 0.000 2.392 140 V HA -0.206 4.065 4.120 0.252 0.000 0.249 140 V C 2.553 178.632 176.094 -0.026 0.000 1.059 140 V CA 2.219 64.494 62.300 -0.042 0.000 1.051 140 V CB -1.130 30.670 31.823 -0.038 0.000 0.658 140 V HN 0.632 nan 8.190 nan 0.000 0.455 141 G N -0.962 107.826 108.800 -0.020 0.000 2.471 141 G HA2 -0.189 3.923 3.960 0.252 0.000 0.219 141 G HA3 -0.189 3.923 3.960 0.252 0.000 0.219 141 G C 0.948 175.842 174.900 -0.010 0.000 1.125 141 G CA 1.024 46.117 45.100 -0.012 0.000 0.775 141 G HN 0.592 nan 8.290 nan 0.000 0.548 142 D N -1.169 119.227 120.400 -0.007 0.000 2.433 142 D HA 0.174 4.965 4.640 0.252 0.000 0.211 142 D C 1.239 177.556 176.300 0.028 0.000 1.114 142 D CA 0.433 54.434 54.000 0.002 0.000 0.837 142 D CB 0.880 41.677 40.800 -0.005 0.000 0.984 142 D HN 0.366 nan 8.370 nan 0.000 0.505 143 T N -2.103 112.472 114.554 0.035 0.000 2.883 143 T HA 0.786 5.287 4.350 0.252 0.000 0.284 143 T C -0.117 174.616 174.700 0.055 0.000 1.041 143 T CA -0.702 61.453 62.100 0.092 0.000 1.007 143 T CB 2.020 70.954 68.868 0.110 0.000 1.220 143 T HN -0.024 nan 8.240 nan 0.000 0.552 144 S N -1.636 114.117 115.700 0.089 0.000 2.611 144 S HA 0.754 5.375 4.470 0.252 0.000 0.268 144 S C 0.515 175.133 174.600 0.030 0.000 1.156 144 S CA -0.133 58.084 58.200 0.028 0.000 0.817 144 S CB 0.821 64.025 63.200 0.005 0.000 1.122 144 S HN 2.458 nan 8.310 nan 0.000 0.466 145 G N 0.940 109.704 108.800 -0.060 0.000 2.578 145 G HA2 -0.296 3.816 3.960 0.252 0.000 0.275 145 G HA3 -0.296 3.816 3.960 0.252 0.000 0.275 145 G C 0.232 175.050 174.900 -0.137 0.000 1.271 145 G CA 0.766 45.772 45.100 -0.157 0.000 0.941 145 G HN 1.208 nan 8.290 nan 0.000 0.564 146 Y N -0.793 119.532 120.300 0.041 0.000 2.274 146 Y HA -0.007 4.693 4.550 0.249 0.000 0.290 146 Y C 2.615 178.549 175.900 0.057 0.000 1.145 146 Y CA 2.154 60.274 58.100 0.034 0.000 1.203 146 Y CB -0.742 37.730 38.460 0.021 0.000 0.984 146 Y HN 0.576 nan 8.280 nan 0.000 0.533 147 Y N 1.292 121.657 120.300 0.107 0.000 2.114 147 Y HA -0.375 4.316 4.550 0.234 0.000 0.282 147 Y C 2.678 178.593 175.900 0.025 0.000 1.165 147 Y CA 2.309 60.438 58.100 0.049 0.000 1.148 147 Y CB -0.731 37.741 38.460 0.020 0.000 0.972 147 Y HN 0.264 nan 8.280 nan 0.000 0.504 148 Q N -0.107 119.656 119.800 -0.061 0.000 2.096 148 Q HA -0.245 4.246 4.340 0.252 0.000 0.204 148 Q C 2.480 178.408 176.000 -0.119 0.000 0.982 148 Q CA 1.544 57.262 55.803 -0.142 0.000 0.850 148 Q CB -0.268 28.438 28.738 -0.053 0.000 0.901 148 Q HN 0.337 nan 8.270 nan 0.000 0.422 149 R N -0.095 120.378 120.500 -0.045 0.000 2.073 149 R HA -0.116 4.375 4.340 0.252 0.000 0.234 149 R C 2.262 178.554 176.300 -0.014 0.000 1.134 149 R CA 1.352 57.447 56.100 -0.008 0.000 0.952 149 R CB -0.430 29.907 30.300 0.063 0.000 0.850 149 R HN 0.402 nan 8.270 nan 0.000 0.433 150 M N 0.775 120.369 119.600 -0.010 0.000 2.065 150 M HA -0.165 4.466 4.480 0.252 0.000 0.259 150 M C 2.318 178.561 176.300 -0.096 0.000 1.069 150 M CA 1.494 56.776 55.300 -0.030 0.000 1.110 150 M CB -0.866 31.725 32.600 -0.015 0.000 1.328 150 M HN 0.134 nan 8.290 nan 0.000 0.405 151 L N -1.032 120.069 121.223 -0.204 0.000 2.012 151 L HA -0.251 4.240 4.340 0.252 0.000 0.210 151 L C 2.379 179.168 176.870 -0.136 0.000 1.073 151 L CA 1.083 55.789 54.840 -0.223 0.000 0.748 151 L CB -0.854 40.987 42.059 -0.363 0.000 0.891 151 L HN 0.102 nan 8.230 nan 0.000 0.431 152 V N -0.754 119.092 119.914 -0.114 0.000 2.343 152 V HA -0.249 4.023 4.120 0.252 0.000 0.247 152 V C 2.436 178.499 176.094 -0.052 0.000 1.051 152 V CA 1.425 63.680 62.300 -0.075 0.000 1.036 152 V CB -0.182 31.605 31.823 -0.060 0.000 0.654 152 V HN 0.189 nan 8.190 nan 0.000 0.451 153 V N -0.147 119.743 119.914 -0.041 0.000 2.255 153 V HA -0.283 3.988 4.120 0.252 0.000 0.247 153 V C 2.311 178.389 176.094 -0.026 0.000 1.051 153 V CA 2.219 64.506 62.300 -0.023 0.000 1.018 153 V CB -0.528 31.291 31.823 -0.007 0.000 0.641 153 V HN 0.450 nan 8.190 nan 0.000 0.445 154 L N -0.862 120.340 121.223 -0.035 0.000 2.083 154 L HA -0.190 4.301 4.340 0.252 0.000 0.209 154 L C 2.352 179.203 176.870 -0.032 0.000 1.083 154 L CA 1.404 56.225 54.840 -0.031 0.000 0.752 154 L CB -0.521 41.514 42.059 -0.039 0.000 0.899 154 L HN 0.299 nan 8.230 nan 0.000 0.433 155 L N -0.572 120.624 121.223 -0.046 0.000 2.275 155 L HA -0.178 4.313 4.340 0.252 0.000 0.215 155 L C 2.533 179.385 176.870 -0.031 0.000 1.119 155 L CA 0.456 55.269 54.840 -0.046 0.000 0.790 155 L CB -0.405 41.615 42.059 -0.066 0.000 0.919 155 L HN 0.352 nan 8.230 nan 0.000 0.443 156 Q N 0.296 120.080 119.800 -0.026 0.000 2.439 156 Q HA -0.072 4.419 4.340 0.252 0.000 0.211 156 Q C 1.345 177.339 176.000 -0.011 0.000 0.978 156 Q CA 0.836 56.628 55.803 -0.017 0.000 0.897 156 Q CB -0.513 28.217 28.738 -0.014 0.000 0.956 156 Q HN 0.441 nan 8.270 nan 0.000 0.483 157 A N 1.579 124.392 122.820 -0.011 0.000 2.560 157 A HA -0.227 4.244 4.320 0.252 0.000 0.299 157 A C 0.732 178.314 177.584 -0.003 0.000 1.484 157 A CA 1.077 53.112 52.037 -0.004 0.000 0.749 157 A CB -1.898 17.102 19.000 -0.000 0.000 1.072 157 A HN 0.366 nan 8.150 nan 0.000 0.426 158 N N -0.820 117.876 118.700 -0.006 0.000 2.143 158 N HA 0.069 4.960 4.740 0.252 0.000 0.222 158 N C 0.411 175.915 175.510 -0.011 0.000 1.264 158 N CA 0.154 53.199 53.050 -0.008 0.000 0.897 158 N CB 0.265 38.746 38.487 -0.010 0.000 1.092 158 N HN 0.733 nan 8.380 nan 0.000 0.516 159 R N 1.252 121.747 120.500 -0.009 0.000 2.638 159 R HA -0.041 4.450 4.340 0.252 0.000 0.268 159 R C -0.750 175.539 176.300 -0.019 0.000 1.006 159 R CA -0.003 56.090 56.100 -0.012 0.000 1.088 159 R CB 0.241 30.538 30.300 -0.005 0.000 0.950 159 R HN 0.056 nan 8.270 nan 0.000 0.419 160 D N 5.600 125.982 120.400 -0.032 0.000 2.525 160 D HA 0.024 4.815 4.640 0.252 0.000 0.235 160 D C -2.163 174.118 176.300 -0.032 0.000 1.137 160 D CA -0.558 53.416 54.000 -0.043 0.000 0.868 160 D CB 0.388 41.141 40.800 -0.079 0.000 1.180 160 D HN 0.353 nan 8.370 nan 0.000 0.465 161 P HA 0.160 nan 4.420 nan 0.000 0.278 161 P C -0.654 176.636 177.300 -0.016 0.000 1.238 161 P CA -0.577 62.514 63.100 -0.016 0.000 0.794 161 P CB 0.579 32.271 31.700 -0.013 0.000 0.955 162 D N 0.537 120.934 120.400 -0.005 0.000 2.487 162 D HA 0.254 5.046 4.640 0.252 0.000 0.243 162 D C 0.505 176.805 176.300 -0.001 0.000 1.154 162 D CA 1.074 55.075 54.000 0.001 0.000 0.876 162 D CB 0.099 40.903 40.800 0.006 0.000 1.161 162 D HN 0.187 nan 8.370 nan 0.000 0.478 163 T N 0.025 114.580 114.554 0.001 0.000 2.681 163 T HA 0.647 5.149 4.350 0.252 0.000 0.296 163 T C -1.182 173.522 174.700 0.007 0.000 1.157 163 T CA -0.568 61.531 62.100 -0.001 0.000 1.025 163 T CB 0.805 69.665 68.868 -0.014 0.000 1.441 163 T HN 0.316 nan 8.240 nan 0.000 0.504 164 A N 1.455 124.278 122.820 0.005 0.000 2.567 164 A HA 0.395 4.866 4.320 0.252 0.000 0.240 164 A C 0.061 177.658 177.584 0.021 0.000 1.053 164 A CA 0.122 52.165 52.037 0.009 0.000 0.755 164 A CB -0.630 18.373 19.000 0.005 0.000 0.978 164 A HN 0.667 nan 8.150 nan 0.000 0.507 165 I N 2.197 122.781 120.570 0.025 0.000 2.396 165 I HA 0.184 4.505 4.170 0.252 0.000 0.289 165 I C -0.158 175.983 176.117 0.039 0.000 1.056 165 I CA 0.064 61.389 61.300 0.041 0.000 1.365 165 I CB 0.930 38.941 38.000 0.019 0.000 1.407 165 I HN 0.652 nan 8.210 nan 0.000 0.509 166 D N 5.553 125.994 120.400 0.068 0.000 2.392 166 D HA 0.189 4.980 4.640 0.252 0.000 0.228 166 D C 0.527 176.855 176.300 0.047 0.000 1.074 166 D CA -0.251 53.781 54.000 0.052 0.000 0.838 166 D CB 1.007 41.839 40.800 0.052 0.000 1.067 166 D HN 0.437 nan 8.370 nan 0.000 0.511 167 D N 2.798 123.211 120.400 0.021 0.000 2.178 167 D HA -0.130 4.661 4.640 0.252 0.000 0.201 167 D C 1.786 178.095 176.300 0.015 0.000 0.980 167 D CA 1.246 55.251 54.000 0.007 0.000 0.842 167 D CB 0.017 40.818 40.800 0.002 0.000 0.948 167 D HN 0.543 nan 8.370 nan 0.000 0.472 168 A N 0.591 123.425 122.820 0.024 0.000 1.873 168 A HA -0.187 4.284 4.320 0.252 0.000 0.215 168 A C 2.122 179.732 177.584 0.044 0.000 1.186 168 A CA 1.160 53.214 52.037 0.027 0.000 0.616 168 A CB -0.417 18.597 19.000 0.023 0.000 0.823 168 A HN 0.054 nan 8.150 nan 0.000 0.442 169 Q N -0.183 119.659 119.800 0.070 0.000 2.124 169 Q HA -0.106 4.385 4.340 0.252 0.000 0.202 169 Q C 2.343 178.426 176.000 0.139 0.000 0.977 169 Q CA 1.589 57.467 55.803 0.125 0.000 0.850 169 Q CB -0.617 28.226 28.738 0.176 0.000 0.901 169 Q HN 0.489 nan 8.270 nan 0.000 0.429 170 V N 1.637 121.587 119.914 0.060 0.000 2.295 170 V HA -0.278 3.993 4.120 0.252 0.000 0.246 170 V C 2.365 178.443 176.094 -0.027 0.000 1.049 170 V CA 2.300 64.551 62.300 -0.081 0.000 1.024 170 V CB -0.770 30.971 31.823 -0.137 0.000 0.648 170 V HN 0.543 nan 8.190 nan 0.000 0.447 171 E N 0.011 120.212 120.200 0.002 0.000 2.208 171 E HA -0.219 4.282 4.350 0.252 0.000 0.193 171 E C 2.163 178.787 176.600 0.041 0.000 0.988 171 E CA 1.136 57.546 56.400 0.017 0.000 0.828 171 E CB -0.269 29.439 29.700 0.013 0.000 0.763 171 E HN 0.441 nan 8.360 nan 0.000 0.478 172 L N 1.874 123.124 121.223 0.045 0.000 2.027 172 L HA -0.141 4.350 4.340 0.252 0.000 0.206 172 L C 1.854 178.759 176.870 0.058 0.000 1.074 172 L CA 1.996 56.867 54.840 0.052 0.000 0.745 172 L CB -0.341 41.746 42.059 0.048 0.000 0.898 172 L HN 0.105 nan 8.230 nan 0.000 0.433 173 D N -0.720 119.719 120.400 0.065 0.000 2.144 173 D HA -0.115 4.676 4.640 0.252 0.000 0.200 173 D C 2.170 178.502 176.300 0.054 0.000 0.978 173 D CA 1.324 55.359 54.000 0.059 0.000 0.833 173 D CB -0.025 40.839 40.800 0.108 0.000 0.961 173 D HN 0.415 nan 8.370 nan 0.000 0.470 174 A N 1.043 123.905 122.820 0.071 0.000 1.908 174 A HA -0.224 4.247 4.320 0.252 0.000 0.218 174 A C 2.133 179.846 177.584 0.215 0.000 1.181 174 A CA 1.353 53.480 52.037 0.149 0.000 0.627 174 A CB -0.458 18.609 19.000 0.111 0.000 0.818 174 A HN 0.112 nan 8.150 nan 0.000 0.445 175 Q N -0.741 119.155 119.800 0.161 0.000 2.084 175 Q HA -0.115 4.376 4.340 0.252 0.000 0.202 175 Q C 2.478 178.589 176.000 0.185 0.000 0.978 175 Q CA 1.570 57.498 55.803 0.209 0.000 0.844 175 Q CB -0.625 28.197 28.738 0.141 0.000 0.898 175 Q HN 0.663 nan 8.270 nan 0.000 0.426 176 A N 0.766 123.644 122.820 0.097 0.000 1.902 176 A HA -0.148 4.323 4.320 0.252 0.000 0.217 176 A C 2.242 179.820 177.584 -0.011 0.000 1.181 176 A CA 1.097 53.155 52.037 0.035 0.000 0.623 176 A CB -0.714 18.286 19.000 0.001 0.000 0.818 176 A HN 0.321 nan 8.150 nan 0.000 0.443 177 L N -2.125 119.071 121.223 -0.046 0.000 2.046 177 L HA -0.146 4.345 4.340 0.252 0.000 0.208 177 L C 2.487 179.412 176.870 0.091 0.000 1.077 177 L CA 1.327 56.014 54.840 -0.256 0.000 0.747 177 L CB -0.519 41.311 42.059 -0.381 0.000 0.896 177 L HN 0.454 nan 8.230 nan 0.000 0.432 178 F N 0.984 121.052 119.950 0.196 0.000 2.134 178 F HA -0.242 4.436 4.527 0.251 0.000 0.299 178 F C 2.627 178.513 175.800 0.144 0.000 1.097 178 F CA 1.719 59.887 58.000 0.280 0.000 1.264 178 F CB -0.374 38.734 39.000 0.180 0.000 1.001 178 F HN 0.033 nan 8.300 nan 0.000 0.479 179 Q N 0.203 120.040 119.800 0.063 0.000 2.119 179 Q HA -0.016 4.476 4.340 0.252 0.000 0.201 179 Q C 2.151 178.156 176.000 0.009 0.000 0.972 179 Q CA 1.765 57.542 55.803 -0.043 0.000 0.847 179 Q CB -0.524 28.212 28.738 -0.004 0.000 0.903 179 Q HN 0.389 nan 8.270 nan 0.000 0.433 180 A N -1.148 121.698 122.820 0.045 0.000 2.119 180 A HA 0.190 4.661 4.320 0.252 0.000 0.216 180 A C 1.663 179.400 177.584 0.255 0.000 1.152 180 A CA 1.292 53.388 52.037 0.099 0.000 0.708 180 A CB -0.385 18.631 19.000 0.027 0.000 0.805 180 A HN 0.483 nan 8.150 nan 0.000 0.460 181 G N -1.309 107.662 108.800 0.285 0.000 2.463 181 G HA2 0.168 4.279 3.960 0.252 0.000 0.211 181 G HA3 0.168 4.279 3.960 0.252 0.000 0.211 181 G C 1.052 176.033 174.900 0.134 0.000 1.881 181 G CA 0.391 45.689 45.100 0.331 0.000 0.722 181 G HN 0.188 nan 8.290 nan 0.000 0.709 182 E N 0.705 121.001 120.200 0.160 0.000 2.153 182 E HA -0.022 4.479 4.350 0.252 0.000 0.194 182 E C 2.535 179.104 176.600 -0.051 0.000 0.988 182 E CA 0.657 57.093 56.400 0.061 0.000 0.811 182 E CB -0.101 29.744 29.700 0.241 0.000 0.746 182 E HN 0.388 nan 8.360 nan 0.000 0.466 183 L N 0.226 121.342 121.223 -0.179 0.000 2.446 183 L HA 0.062 4.554 4.340 0.252 0.000 0.219 183 L C 1.462 178.301 176.870 -0.052 0.000 1.116 183 L CA 0.294 55.014 54.840 -0.199 0.000 0.844 183 L CB 0.000 41.837 42.059 -0.371 0.000 0.970 183 L HN -0.128 nan 8.230 nan 0.000 0.457 184 K N 0.233 120.632 120.400 -0.001 0.000 2.156 184 K HA 0.044 4.516 4.320 0.252 0.000 0.271 184 K C -0.996 175.672 176.600 0.113 0.000 0.995 184 K CA -0.790 55.536 56.287 0.065 0.000 0.890 184 K CB 0.901 33.438 32.500 0.061 0.000 1.073 184 K HN -0.074 nan 8.250 nan 0.000 0.454 185 W N 5.449 126.737 121.300 -0.020 0.000 2.381 185 W HA 0.229 5.042 4.660 0.255 0.000 0.321 185 W C 0.561 177.072 176.519 -0.013 0.000 1.407 185 W CA 2.005 59.341 57.345 -0.016 0.000 1.274 185 W CB -0.217 29.236 29.460 -0.012 0.000 1.310 185 W HN 0.981 nan 8.180 nan 0.000 0.551 186 G N 3.717 112.246 108.800 -0.451 0.000 2.553 186 G HA2 -0.114 3.997 3.960 0.252 0.000 0.242 186 G HA3 -0.114 3.997 3.960 0.252 0.000 0.242 186 G C -0.572 174.216 174.900 -0.187 0.000 1.277 186 G CA -0.067 44.788 45.100 -0.408 0.000 0.910 186 G HN 0.870 nan 8.290 nan 0.000 0.576 187 T N 0.068 114.527 114.554 -0.158 0.000 2.952 187 T HA 0.507 5.008 4.350 0.252 0.000 0.305 187 T C -1.141 173.517 174.700 -0.069 0.000 1.064 187 T CA -0.212 61.824 62.100 -0.107 0.000 1.008 187 T CB 2.089 70.827 68.868 -0.217 0.000 1.078 187 T HN 0.705 nan 8.240 nan 0.000 0.459 188 D N 1.959 122.375 120.400 0.026 0.000 2.517 188 D HA 0.166 4.958 4.640 0.252 0.000 0.220 188 D C 0.777 177.097 176.300 0.032 0.000 1.158 188 D CA -0.247 53.772 54.000 0.032 0.000 0.992 188 D CB 0.626 41.468 40.800 0.070 0.000 1.058 188 D HN 0.474 nan 8.370 nan 0.000 0.516 189 E N 1.190 121.279 120.200 -0.186 0.000 2.153 189 E HA -0.150 4.351 4.350 0.252 0.000 0.194 189 E C 1.576 178.081 176.600 -0.157 0.000 0.988 189 E CA 0.719 56.915 56.400 -0.339 0.000 0.811 189 E CB 0.227 29.338 29.700 -0.981 0.000 0.746 189 E HN 0.393 nan 8.360 nan 0.000 0.466 190 E N 0.765 120.913 120.200 -0.087 0.000 2.118 190 E HA -0.201 4.300 4.350 0.252 0.000 0.195 190 E C 1.879 178.511 176.600 0.053 0.000 0.992 190 E CA 0.815 57.236 56.400 0.035 0.000 0.804 190 E CB 0.037 29.782 29.700 0.076 0.000 0.741 190 E HN 0.305 nan 8.360 nan 0.000 0.458 191 E N -0.148 120.087 120.200 0.058 0.000 2.031 191 E HA -0.152 4.350 4.350 0.252 0.000 0.193 191 E C 2.103 178.707 176.600 0.006 0.000 0.994 191 E CA 0.662 57.076 56.400 0.022 0.000 0.800 191 E CB -0.443 29.253 29.700 -0.007 0.000 0.752 191 E HN 0.239 nan 8.360 nan 0.000 0.447 192 F N 1.138 121.059 119.950 -0.049 0.000 2.065 192 F HA -0.229 4.449 4.527 0.252 0.000 0.298 192 F C 2.486 178.268 175.800 -0.031 0.000 1.112 192 F CA 1.208 59.178 58.000 -0.049 0.000 1.212 192 F CB -0.488 38.461 39.000 -0.086 0.000 0.975 192 F HN 0.009 nan 8.300 nan 0.000 0.476 193 I N -0.742 119.924 120.570 0.159 0.000 2.099 193 I HA -0.339 3.983 4.170 0.252 0.000 0.239 193 I C 2.310 178.463 176.117 0.060 0.000 1.066 193 I CA 1.897 63.252 61.300 0.092 0.000 1.324 193 I CB -1.000 37.047 38.000 0.079 0.000 1.037 193 I HN 0.130 nan 8.210 nan 0.000 0.401 194 T N 1.161 115.743 114.554 0.046 0.000 2.720 194 T HA -0.157 4.345 4.350 0.252 0.000 0.268 194 T C 1.888 176.596 174.700 0.014 0.000 1.037 194 T CA 1.527 63.642 62.100 0.025 0.000 1.144 194 T CB -0.289 68.590 68.868 0.018 0.000 0.864 194 T HN 0.227 nan 8.240 nan 0.000 0.444 195 I N 0.125 120.700 120.570 0.007 0.000 2.193 195 I HA -0.071 4.250 4.170 0.252 0.000 0.240 195 I C 1.976 178.106 176.117 0.023 0.000 1.084 195 I CA 0.776 62.075 61.300 -0.002 0.000 1.365 195 I CB -0.178 37.794 38.000 -0.045 0.000 1.064 195 I HN 0.130 nan 8.210 nan 0.000 0.410 196 L N 0.547 121.798 121.223 0.047 0.000 2.291 196 L HA -0.023 4.468 4.340 0.252 0.000 0.214 196 L C 2.319 179.226 176.870 0.061 0.000 1.120 196 L CA 1.581 56.472 54.840 0.086 0.000 0.799 196 L CB -1.548 40.590 42.059 0.133 0.000 0.925 196 L HN 0.232 nan 8.230 nan 0.000 0.446 197 G N -2.504 106.322 108.800 0.042 0.000 2.492 197 G HA2 -0.074 4.038 3.960 0.252 0.000 0.214 197 G HA3 -0.074 4.038 3.960 0.252 0.000 0.214 197 G C 1.397 176.303 174.900 0.011 0.000 1.147 197 G CA 0.917 46.032 45.100 0.024 0.000 0.809 197 G HN 0.377 nan 8.290 nan 0.000 0.533 198 T N 0.187 114.744 114.554 0.005 0.000 2.999 198 T HA 0.252 4.753 4.350 0.252 0.000 0.247 198 T C 1.051 175.736 174.700 -0.025 0.000 1.012 198 T CA -0.472 61.622 62.100 -0.010 0.000 1.048 198 T CB 0.562 69.422 68.868 -0.013 0.000 1.020 198 T HN -0.032 nan 8.240 nan 0.000 0.478 199 R N 3.124 123.611 120.500 -0.021 0.000 2.641 199 R HA 0.364 4.855 4.340 0.252 0.000 0.269 199 R C 0.821 177.109 176.300 -0.020 0.000 1.074 199 R CA -0.019 56.055 56.100 -0.043 0.000 1.133 199 R CB 0.354 30.665 30.300 0.018 0.000 1.029 199 R HN 0.440 nan 8.270 nan 0.000 0.488 200 S N -0.044 115.634 115.700 -0.037 0.000 2.589 200 S HA 0.021 4.642 4.470 0.252 0.000 0.265 200 S C 1.537 176.140 174.600 0.005 0.000 1.342 200 S CA -0.772 57.423 58.200 -0.009 0.000 1.005 200 S CB 0.839 64.031 63.200 -0.014 0.000 0.909 200 S HN 0.308 nan 8.310 nan 0.000 0.555 201 V N 2.345 122.255 119.914 -0.006 0.000 2.237 201 V HA -0.183 4.088 4.120 0.252 0.000 0.245 201 V C 3.074 179.139 176.094 -0.048 0.000 1.046 201 V CA 2.519 64.805 62.300 -0.023 0.000 1.007 201 V CB -1.579 30.245 31.823 0.002 0.000 0.638 201 V HN 1.115 nan 8.190 nan 0.000 0.445 202 S N -0.219 115.471 115.700 -0.016 0.000 2.370 202 S HA -0.345 4.276 4.470 0.252 0.000 0.226 202 S C 1.970 176.546 174.600 -0.041 0.000 1.033 202 S CA 2.133 60.320 58.200 -0.023 0.000 1.011 202 S CB -0.820 62.380 63.200 0.001 0.000 0.852 202 S HN 0.813 nan 8.310 nan 0.000 0.457 203 H N 1.318 120.323 119.070 -0.108 0.000 2.321 203 H HA 0.114 4.821 4.556 0.251 0.000 0.300 203 H C 1.939 177.139 175.328 -0.213 0.000 1.087 203 H CA 1.934 57.908 56.048 -0.124 0.000 1.319 203 H CB -0.422 29.283 29.762 -0.095 0.000 1.379 203 H HN 0.369 nan 8.280 nan 0.000 0.501 204 L N -0.115 120.951 121.223 -0.262 0.000 2.141 204 L HA -0.099 4.392 4.340 0.252 0.000 0.209 204 L C 2.715 178.955 176.870 -1.051 0.000 1.094 204 L CA 1.040 55.514 54.840 -0.609 0.000 0.763 204 L CB -0.258 41.493 42.059 -0.512 0.000 0.908 204 L HN 0.284 nan 8.230 nan 0.000 0.437 205 R N -0.633 119.487 120.500 -0.632 0.000 2.091 205 R HA -0.148 4.343 4.340 0.252 0.000 0.238 205 R C 2.418 178.560 176.300 -0.263 0.000 1.136 205 R CA 1.109 56.974 56.100 -0.392 0.000 0.959 205 R CB -0.270 29.952 30.300 -0.129 0.000 0.856 205 R HN 0.232 nan 8.270 nan 0.000 0.437 206 R N 0.327 120.667 120.500 -0.267 0.000 2.096 206 R HA -0.068 4.423 4.340 0.252 0.000 0.235 206 R C 2.276 178.461 176.300 -0.193 0.000 1.127 206 R CA 1.015 56.999 56.100 -0.193 0.000 0.968 206 R CB -0.677 29.500 30.300 -0.205 0.000 0.861 206 R HN 0.144 nan 8.270 nan 0.000 0.440 207 V N 1.126 120.840 119.914 -0.333 0.000 2.343 207 V HA -0.241 4.030 4.120 0.252 0.000 0.247 207 V C 2.207 178.338 176.094 0.063 0.000 1.051 207 V CA 1.565 63.744 62.300 -0.202 0.000 1.036 207 V CB -0.615 31.035 31.823 -0.288 0.000 0.654 207 V HN 0.036 nan 8.190 nan 0.000 0.451 208 F N 0.904 120.838 119.950 -0.026 0.000 2.046 208 F HA -0.177 4.500 4.527 0.251 0.000 0.297 208 F C 2.441 178.277 175.800 0.060 0.000 1.123 208 F CA 1.419 59.435 58.000 0.027 0.000 1.199 208 F CB -1.422 37.581 39.000 0.005 0.000 0.972 208 F HN 0.249 nan 8.300 nan 0.000 0.474 209 D N -0.002 120.527 120.400 0.215 0.000 2.149 209 D HA -0.180 4.611 4.640 0.252 0.000 0.198 209 D C 2.210 178.550 176.300 0.066 0.000 0.990 209 D CA 1.333 55.398 54.000 0.108 0.000 0.839 209 D CB -0.299 40.532 40.800 0.052 0.000 0.948 209 D HN 0.111 nan 8.370 nan 0.000 0.460 210 K N -0.017 120.417 120.400 0.058 0.000 2.103 210 K HA -0.137 4.334 4.320 0.252 0.000 0.204 210 K C 2.060 178.669 176.600 0.015 0.000 1.052 210 K CA 0.653 56.950 56.287 0.016 0.000 0.945 210 K CB -0.688 31.811 32.500 -0.001 0.000 0.722 210 K HN 0.143 nan 8.250 nan 0.000 0.443 211 Y N 0.216 120.506 120.300 -0.016 0.000 2.128 211 Y HA -0.262 4.441 4.550 0.254 0.000 0.284 211 Y C 2.139 177.985 175.900 -0.091 0.000 1.154 211 Y CA 2.381 60.453 58.100 -0.046 0.000 1.149 211 Y CB -0.348 38.137 38.460 0.040 0.000 0.976 211 Y HN 0.152 nan 8.280 nan 0.000 0.505 212 M N -0.036 119.570 119.600 0.010 0.000 2.080 212 M HA -0.206 4.425 4.480 0.252 0.000 0.260 212 M C 2.031 178.219 176.300 -0.186 0.000 1.068 212 M CA 2.628 57.883 55.300 -0.076 0.000 1.109 212 M CB -1.073 31.538 32.600 0.018 0.000 1.342 212 M HN 0.204 nan 8.290 nan 0.000 0.405 213 T N 1.271 115.744 114.554 -0.136 0.000 2.759 213 T HA -0.104 4.398 4.350 0.252 0.000 0.269 213 T C 1.688 176.262 174.700 -0.209 0.000 1.042 213 T CA 1.983 63.999 62.100 -0.139 0.000 1.140 213 T CB -0.731 68.087 68.868 -0.084 0.000 0.864 213 T HN 0.730 nan 8.240 nan 0.000 0.455 214 I N -0.283 120.102 120.570 -0.308 0.000 3.427 214 I HA 0.206 4.527 4.170 0.252 0.000 0.288 214 I C 2.175 177.876 176.117 -0.693 0.000 1.249 214 I CA 0.803 61.870 61.300 -0.388 0.000 1.421 214 I CB -0.049 37.770 38.000 -0.301 0.000 1.086 214 I HN 0.181 nan 8.210 nan 0.000 0.448 215 S N 0.063 115.229 115.700 -0.889 0.000 2.539 215 S HA 0.420 5.042 4.470 0.252 0.000 0.226 215 S C 1.793 176.106 174.600 -0.478 0.000 1.054 215 S CA 0.541 58.130 58.200 -1.019 0.000 0.910 215 S CB 0.454 62.787 63.200 -1.445 0.000 0.818 215 S HN 0.720 nan 8.310 nan 0.000 0.490 216 G N 0.623 109.158 108.800 -0.442 0.000 2.284 216 G HA2 -0.228 3.883 3.960 0.252 0.000 0.247 216 G HA3 -0.228 3.883 3.960 0.252 0.000 0.247 216 G C -0.075 174.543 174.900 -0.471 0.000 1.012 216 G CA 0.349 45.180 45.100 -0.448 0.000 0.618 216 G HN 0.526 nan 8.290 nan 0.000 0.521 217 F N 1.554 121.423 119.950 -0.134 0.000 2.399 217 F HA 0.670 5.348 4.527 0.252 0.000 0.328 217 F C 0.778 176.633 175.800 0.091 0.000 1.084 217 F CA -0.924 57.085 58.000 0.014 0.000 1.053 217 F CB 1.013 40.091 39.000 0.130 0.000 1.209 217 F HN -0.090 nan 8.300 nan 0.000 0.502 218 Q N 1.683 121.664 119.800 0.302 0.000 2.340 218 Q HA 0.133 4.625 4.340 0.252 0.000 0.249 218 Q C 1.297 177.453 176.000 0.259 0.000 0.957 218 Q CA -0.206 55.734 55.803 0.228 0.000 0.882 218 Q CB 1.378 30.168 28.738 0.088 0.000 1.235 218 Q HN 0.762 nan 8.270 nan 0.000 0.439 219 I N 2.297 122.920 120.570 0.090 0.000 2.315 219 I HA -0.312 4.009 4.170 0.252 0.000 0.251 219 I C 1.475 177.519 176.117 -0.121 0.000 1.125 219 I CA 1.641 62.825 61.300 -0.193 0.000 1.392 219 I CB 0.141 37.859 38.000 -0.469 0.000 1.065 219 I HN 0.644 nan 8.210 nan 0.000 0.424 220 E N 0.235 120.371 120.200 -0.107 0.000 2.106 220 E HA -0.213 4.289 4.350 0.252 0.000 0.192 220 E C 2.097 178.684 176.600 -0.022 0.000 0.984 220 E CA 1.472 57.826 56.400 -0.076 0.000 0.806 220 E CB -0.125 29.538 29.700 -0.062 0.000 0.750 220 E HN 0.583 nan 8.360 nan 0.000 0.458 221 E N -0.284 119.940 120.200 0.040 0.000 2.047 221 E HA -0.139 4.362 4.350 0.252 0.000 0.191 221 E C 2.069 178.658 176.600 -0.018 0.000 0.987 221 E CA 1.507 57.944 56.400 0.060 0.000 0.799 221 E CB -0.107 29.708 29.700 0.192 0.000 0.752 221 E HN 0.143 nan 8.360 nan 0.000 0.449 222 T N 1.403 115.952 114.554 -0.008 0.000 2.684 222 T HA -0.160 4.341 4.350 0.252 0.000 0.267 222 T C 1.963 176.596 174.700 -0.111 0.000 1.036 222 T CA 1.024 63.081 62.100 -0.071 0.000 1.148 222 T CB -0.260 68.671 68.868 0.105 0.000 0.863 222 T HN 0.090 nan 8.240 nan 0.000 0.436 223 I N 1.136 121.641 120.570 -0.107 0.000 2.151 223 I HA -0.221 4.100 4.170 0.252 0.000 0.243 223 I C 2.615 178.624 176.117 -0.180 0.000 1.080 223 I CA 1.479 62.659 61.300 -0.199 0.000 1.339 223 I CB -0.307 37.608 38.000 -0.141 0.000 1.039 223 I HN 0.299 nan 8.210 nan 0.000 0.409 224 D N 0.752 121.083 120.400 -0.115 0.000 2.117 224 D HA -0.183 4.609 4.640 0.252 0.000 0.197 224 D C 2.317 178.550 176.300 -0.111 0.000 0.987 224 D CA 1.323 55.265 54.000 -0.096 0.000 0.829 224 D CB 0.109 40.876 40.800 -0.054 0.000 0.961 224 D HN 0.284 nan 8.370 nan 0.000 0.460 225 R N 0.125 120.553 120.500 -0.120 0.000 2.120 225 R HA -0.056 4.435 4.340 0.252 0.000 0.234 225 R C 2.070 178.278 176.300 -0.154 0.000 1.123 225 R CA 0.904 56.926 56.100 -0.130 0.000 0.975 225 R CB 0.123 30.323 30.300 -0.168 0.000 0.866 225 R HN 0.209 nan 8.270 nan 0.000 0.446 226 E N -0.291 119.789 120.200 -0.199 0.000 2.364 226 E HA 0.017 4.519 4.350 0.252 0.000 0.196 226 E C 0.545 176.989 176.600 -0.259 0.000 0.990 226 E CA 0.787 57.041 56.400 -0.243 0.000 0.886 226 E CB 0.884 30.390 29.700 -0.325 0.000 0.866 226 E HN 0.318 nan 8.360 nan 0.000 0.493 227 T N -1.049 113.360 114.554 -0.241 0.000 2.901 227 T HA 0.625 5.126 4.350 0.252 0.000 0.293 227 T C -0.183 174.429 174.700 -0.146 0.000 1.084 227 T CA -0.817 61.157 62.100 -0.210 0.000 1.008 227 T CB 2.295 71.012 68.868 -0.251 0.000 1.170 227 T HN -0.026 nan 8.240 nan 0.000 0.509 228 S N -0.410 115.220 115.700 -0.117 0.000 2.618 228 S HA 0.879 5.500 4.470 0.252 0.000 0.277 228 S C 0.772 175.319 174.600 -0.088 0.000 1.138 228 S CA -0.266 57.877 58.200 -0.095 0.000 0.844 228 S CB 1.013 64.162 63.200 -0.085 0.000 1.127 228 S HN 2.328 nan 8.310 nan 0.000 0.474 229 G N 2.592 111.338 108.800 -0.090 0.000 2.581 229 G HA2 -0.390 3.722 3.960 0.252 0.000 0.291 229 G HA3 -0.390 3.722 3.960 0.252 0.000 0.291 229 G C 0.676 175.493 174.900 -0.138 0.000 1.277 229 G CA 0.709 45.743 45.100 -0.109 0.000 0.959 229 G HN 0.899 nan 8.290 nan 0.000 0.554 230 N N -0.906 117.661 118.700 -0.223 0.000 2.165 230 N HA -0.274 4.617 4.740 0.252 0.000 0.175 230 N C 2.231 177.639 175.510 -0.170 0.000 0.833 230 N CA 2.446 55.245 53.050 -0.417 0.000 0.886 230 N CB -0.600 37.594 38.487 -0.489 0.000 1.015 230 N HN 0.710 nan 8.380 nan 0.000 0.938 231 L N 1.830 123.043 121.223 -0.016 0.000 2.017 231 L HA -0.098 4.393 4.340 0.252 0.000 0.208 231 L C 2.400 179.275 176.870 0.009 0.000 1.073 231 L CA 1.883 56.774 54.840 0.085 0.000 0.745 231 L CB -0.917 41.176 42.059 0.058 0.000 0.894 231 L HN 0.294 nan 8.230 nan 0.000 0.432 232 E N -0.501 119.666 120.200 -0.055 0.000 2.048 232 E HA -0.319 4.182 4.350 0.252 0.000 0.202 232 E C 1.894 178.471 176.600 -0.038 0.000 1.021 232 E CA 1.914 58.269 56.400 -0.076 0.000 0.825 232 E CB -0.116 29.531 29.700 -0.088 0.000 0.756 232 E HN 0.563 nan 8.360 nan 0.000 0.454 233 N N 0.773 119.457 118.700 -0.026 0.000 2.094 233 N HA -0.190 4.702 4.740 0.252 0.000 0.191 233 N C 1.863 177.404 175.510 0.052 0.000 1.023 233 N CA 0.887 53.942 53.050 0.009 0.000 0.857 233 N CB -0.460 38.023 38.487 -0.007 0.000 1.013 233 N HN 0.241 nan 8.380 nan 0.000 0.426 234 L N 0.555 121.837 121.223 0.099 0.000 1.988 234 L HA -0.088 4.403 4.340 0.252 0.000 0.207 234 L C 2.003 178.894 176.870 0.035 0.000 1.071 234 L CA 1.103 56.020 54.840 0.128 0.000 0.744 234 L CB -0.402 41.806 42.059 0.249 0.000 0.893 234 L HN 0.158 nan 8.230 nan 0.000 0.433 235 L N -0.434 120.803 121.223 0.023 0.000 2.013 235 L HA -0.323 4.168 4.340 0.252 0.000 0.212 235 L C 2.615 179.464 176.870 -0.034 0.000 1.073 235 L CA 1.397 56.234 54.840 -0.004 0.000 0.753 235 L CB -0.648 41.389 42.059 -0.036 0.000 0.890 235 L HN 0.325 nan 8.230 nan 0.000 0.432 236 L N -0.489 120.709 121.223 -0.042 0.000 2.042 236 L HA -0.248 4.243 4.340 0.252 0.000 0.210 236 L C 2.882 179.696 176.870 -0.094 0.000 1.076 236 L CA 1.278 56.088 54.840 -0.050 0.000 0.749 236 L CB -0.667 41.384 42.059 -0.013 0.000 0.893 236 L HN 0.296 nan 8.230 nan 0.000 0.432 237 A N -0.428 122.317 122.820 -0.125 0.000 1.858 237 A HA -0.155 4.316 4.320 0.252 0.000 0.216 237 A C 2.301 179.619 177.584 -0.443 0.000 1.190 237 A CA 1.778 53.569 52.037 -0.411 0.000 0.617 237 A CB -0.858 17.997 19.000 -0.242 0.000 0.827 237 A HN 0.180 nan 8.150 nan 0.000 0.443 238 V N -0.220 119.578 119.914 -0.194 0.000 2.231 238 V HA -0.286 3.985 4.120 0.252 0.000 0.248 238 V C 2.588 178.651 176.094 -0.053 0.000 1.054 238 V CA 2.194 64.433 62.300 -0.102 0.000 1.015 238 V CB -1.056 30.756 31.823 -0.018 0.000 0.638 238 V HN 0.370 nan 8.190 nan 0.000 0.444 239 V N -0.241 119.654 119.914 -0.031 0.000 2.252 239 V HA -0.357 3.914 4.120 0.252 0.000 0.249 239 V C 2.455 178.536 176.094 -0.022 0.000 1.056 239 V CA 2.449 64.742 62.300 -0.012 0.000 1.022 239 V CB -0.791 30.915 31.823 -0.195 0.000 0.641 239 V HN 0.550 nan 8.190 nan 0.000 0.445 240 K N -0.208 120.137 120.400 -0.091 0.000 2.097 240 K HA -0.132 4.339 4.320 0.252 0.000 0.206 240 K C 2.400 179.012 176.600 0.021 0.000 1.049 240 K CA 1.656 57.932 56.287 -0.018 0.000 0.933 240 K CB -0.305 32.231 32.500 0.059 0.000 0.717 240 K HN 0.387 nan 8.250 nan 0.000 0.442 241 S N 1.054 116.690 115.700 -0.107 0.000 2.383 241 S HA -0.069 4.552 4.470 0.252 0.000 0.227 241 S C 1.893 176.531 174.600 0.064 0.000 1.026 241 S CA 0.798 58.989 58.200 -0.014 0.000 0.981 241 S CB -0.125 63.012 63.200 -0.105 0.000 0.818 241 S HN 0.167 nan 8.310 nan 0.000 0.472 242 I N 1.910 122.536 120.570 0.094 0.000 2.163 242 I HA -0.171 4.150 4.170 0.252 0.000 0.243 242 I C 2.467 178.683 176.117 0.165 0.000 1.085 242 I CA 1.482 62.868 61.300 0.143 0.000 1.347 242 I CB -1.188 36.957 38.000 0.242 0.000 1.044 242 I HN 0.291 nan 8.210 nan 0.000 0.408 243 R N 0.325 120.958 120.500 0.222 0.000 2.080 243 R HA -0.083 4.408 4.340 0.252 0.000 0.236 243 R C 0.803 177.175 176.300 0.119 0.000 1.137 243 R CA 1.493 57.704 56.100 0.185 0.000 0.943 243 R CB -0.190 30.200 30.300 0.151 0.000 0.846 243 R HN 0.317 nan 8.270 nan 0.000 0.431 244 S N -1.358 114.412 115.700 0.116 0.000 2.428 244 S HA 0.180 4.801 4.470 0.252 0.000 0.269 244 S C 0.454 175.142 174.600 0.147 0.000 1.026 244 S CA -0.684 57.582 58.200 0.109 0.000 1.019 244 S CB 0.514 63.767 63.200 0.088 0.000 1.191 244 S HN 0.173 nan 8.310 nan 0.000 0.429 245 I N 4.550 125.206 120.570 0.144 0.000 2.163 245 I HA -0.041 4.280 4.170 0.252 0.000 0.243 245 I C -0.874 175.358 176.117 0.192 0.000 1.085 245 I CA 1.024 62.439 61.300 0.192 0.000 1.347 245 I CB -0.854 37.237 38.000 0.153 0.000 1.044 245 I HN 0.478 nan 8.210 nan 0.000 0.408 246 P HA -0.215 nan 4.420 nan 0.000 0.216 246 P C 1.421 178.794 177.300 0.122 0.000 1.153 246 P CA 1.993 65.162 63.100 0.114 0.000 0.858 246 P CB -0.049 31.702 31.700 0.085 0.000 0.789 247 A N -1.657 121.238 122.820 0.124 0.000 1.969 247 A HA -0.208 4.263 4.320 0.252 0.000 0.218 247 A C 2.271 179.960 177.584 0.175 0.000 1.169 247 A CA 1.291 53.397 52.037 0.114 0.000 0.635 247 A CB -1.790 17.256 19.000 0.075 0.000 0.810 247 A HN 0.175 nan 8.150 nan 0.000 0.445 248 Y N 0.598 120.954 120.300 0.094 0.000 2.200 248 Y HA -0.078 4.617 4.550 0.242 0.000 0.290 248 Y C 1.790 177.774 175.900 0.141 0.000 1.137 248 Y CA 1.648 59.816 58.100 0.112 0.000 1.163 248 Y CB -0.357 38.161 38.460 0.098 0.000 0.988 248 Y HN 0.188 nan 8.280 nan 0.000 0.518 249 L N -0.211 120.975 121.223 -0.063 0.000 2.217 249 L HA -0.087 4.404 4.340 0.252 0.000 0.211 249 L C 2.741 179.611 176.870 -0.001 0.000 1.107 249 L CA 0.823 55.573 54.840 -0.150 0.000 0.783 249 L CB -0.919 41.141 42.059 0.002 0.000 0.919 249 L HN 0.328 nan 8.230 nan 0.000 0.442 250 A N 0.238 123.130 122.820 0.120 0.000 1.877 250 A HA -0.269 4.202 4.320 0.252 0.000 0.216 250 A C 2.279 180.037 177.584 0.290 0.000 1.186 250 A CA 1.926 54.141 52.037 0.297 0.000 0.620 250 A CB -0.497 18.687 19.000 0.307 0.000 0.822 250 A HN 0.470 nan 8.150 nan 0.000 0.443 251 E N -0.799 119.522 120.200 0.202 0.000 2.110 251 E HA -0.157 4.344 4.350 0.252 0.000 0.193 251 E C 1.881 178.541 176.600 0.101 0.000 0.988 251 E CA 1.558 58.067 56.400 0.182 0.000 0.804 251 E CB -0.158 29.706 29.700 0.275 0.000 0.745 251 E HN 0.550 nan 8.360 nan 0.000 0.458 252 T N 1.255 115.799 114.554 -0.017 0.000 2.746 252 T HA -0.126 4.375 4.350 0.252 0.000 0.267 252 T C 1.857 176.582 174.700 0.041 0.000 1.039 252 T CA 1.140 63.216 62.100 -0.040 0.000 1.142 252 T CB -0.152 68.555 68.868 -0.269 0.000 0.866 252 T HN 0.145 nan 8.240 nan 0.000 0.444 253 L N -0.368 120.897 121.223 0.071 0.000 2.017 253 L HA -0.091 4.400 4.340 0.252 0.000 0.208 253 L C 2.344 179.285 176.870 0.119 0.000 1.073 253 L CA 1.553 56.453 54.840 0.100 0.000 0.745 253 L CB -0.646 41.489 42.059 0.128 0.000 0.894 253 L HN 0.249 nan 8.230 nan 0.000 0.432 254 Y N -0.095 120.189 120.300 -0.027 0.000 2.081 254 Y HA -0.360 4.340 4.550 0.250 0.000 0.280 254 Y C 2.438 178.136 175.900 -0.336 0.000 1.163 254 Y CA 1.774 59.640 58.100 -0.389 0.000 1.135 254 Y CB -0.589 37.001 38.460 -1.451 0.000 0.970 254 Y HN 0.060 nan 8.280 nan 0.000 0.498 255 Y N -0.216 119.985 120.300 -0.165 0.000 2.497 255 Y HA -0.009 4.689 4.550 0.246 0.000 0.292 255 Y C 2.477 178.286 175.900 -0.152 0.000 1.137 255 Y CA 0.639 58.626 58.100 -0.189 0.000 1.285 255 Y CB -1.000 37.447 38.460 -0.021 0.000 0.991 255 Y HN 0.293 nan 8.280 nan 0.000 0.556 256 A N -1.276 121.559 122.820 0.025 0.000 2.167 256 A HA 0.001 4.472 4.320 0.252 0.000 0.214 256 A C 1.931 179.495 177.584 -0.032 0.000 1.151 256 A CA 1.094 53.138 52.037 0.011 0.000 0.735 256 A CB -0.343 18.671 19.000 0.022 0.000 0.802 256 A HN 0.448 nan 8.150 nan 0.000 0.467 257 M N -1.598 117.936 119.600 -0.110 0.000 2.296 257 M HA 0.069 4.700 4.480 0.252 0.000 0.291 257 M C 1.732 177.920 176.300 -0.187 0.000 1.013 257 M CA 0.734 55.963 55.300 -0.118 0.000 1.089 257 M CB 0.500 33.042 32.600 -0.097 0.000 1.677 257 M HN 0.376 nan 8.290 nan 0.000 0.584 258 K N 1.074 121.268 120.400 -0.342 0.000 2.148 258 K HA 0.087 4.558 4.320 0.252 0.000 0.204 258 K C 1.060 177.557 176.600 -0.172 0.000 1.050 258 K CA 1.363 57.412 56.287 -0.398 0.000 0.942 258 K CB -0.649 31.363 32.500 -0.814 0.000 0.724 258 K HN 0.165 nan 8.250 nan 0.000 0.446 259 G N -0.140 108.598 108.800 -0.104 0.000 2.489 259 G HA2 0.330 4.441 3.960 0.252 0.000 0.271 259 G HA3 0.330 4.441 3.960 0.252 0.000 0.271 259 G C 0.930 175.808 174.900 -0.037 0.000 1.427 259 G CA -0.148 44.923 45.100 -0.048 0.000 1.057 259 G HN 0.286 nan 8.290 nan 0.000 0.532 260 A N -1.097 121.711 122.820 -0.020 0.000 1.969 260 A HA 0.301 4.772 4.320 0.252 0.000 0.218 260 A C 1.689 179.267 177.584 -0.010 0.000 1.169 260 A CA 1.941 53.970 52.037 -0.013 0.000 0.635 260 A CB -0.827 18.168 19.000 -0.008 0.000 0.810 260 A HN 1.022 nan 8.150 nan 0.000 0.445 261 G N -1.862 106.933 108.800 -0.009 0.000 2.782 261 G HA2 0.500 4.612 3.960 0.252 0.000 0.201 261 G HA3 0.500 4.612 3.960 0.252 0.000 0.201 261 G C -0.666 174.236 174.900 0.003 0.000 1.374 261 G CA 0.244 45.344 45.100 -0.000 0.000 1.039 261 G HN 0.177 nan 8.290 nan 0.000 0.576 262 T N 0.363 114.928 114.554 0.019 0.000 2.879 262 T HA 0.309 4.811 4.350 0.252 0.000 0.290 262 T C -1.177 173.550 174.700 0.045 0.000 0.993 262 T CA -0.354 61.766 62.100 0.034 0.000 0.975 262 T CB 1.769 70.680 68.868 0.072 0.000 0.981 262 T HN 0.443 nan 8.240 nan 0.000 0.439 263 D N 2.574 123.001 120.400 0.044 0.000 2.545 263 D HA 0.050 4.841 4.640 0.252 0.000 0.227 263 D C 0.867 177.224 176.300 0.096 0.000 1.150 263 D CA -0.182 53.857 54.000 0.066 0.000 1.046 263 D CB 0.062 40.895 40.800 0.056 0.000 1.098 263 D HN 0.385 nan 8.370 nan 0.000 0.502 264 D N 0.903 121.374 120.400 0.118 0.000 2.123 264 D HA -0.225 4.566 4.640 0.252 0.000 0.196 264 D C 1.615 178.028 176.300 0.188 0.000 0.992 264 D CA 0.847 54.949 54.000 0.170 0.000 0.833 264 D CB -0.169 40.701 40.800 0.117 0.000 0.954 264 D HN 0.681 nan 8.370 nan 0.000 0.455 265 H N 0.754 119.874 119.070 0.083 0.000 2.357 265 H HA -0.130 4.455 4.556 0.047 0.000 0.296 265 H C 1.569 176.959 175.328 0.104 0.000 1.108 265 H CA 1.903 58.008 56.048 0.095 0.000 1.273 265 H CB 0.326 30.140 29.762 0.087 0.000 1.367 265 H HN 0.044 nan 8.280 nan 0.000 0.498 266 T N 1.770 116.296 114.554 -0.048 0.000 2.857 266 T HA -0.065 4.437 4.350 0.252 0.000 0.266 266 T C 2.269 176.955 174.700 -0.022 0.000 1.048 266 T CA 0.594 62.639 62.100 -0.091 0.000 1.139 266 T CB -0.243 68.614 68.868 -0.018 0.000 0.874 266 T HN 0.259 nan 8.240 nan 0.000 0.455 267 L N 0.491 121.733 121.223 0.031 0.000 2.012 267 L HA -0.117 4.374 4.340 0.252 0.000 0.210 267 L C 2.316 179.205 176.870 0.030 0.000 1.073 267 L CA 1.706 56.563 54.840 0.029 0.000 0.748 267 L CB -0.359 41.733 42.059 0.055 0.000 0.891 267 L HN 0.297 nan 8.230 nan 0.000 0.431 268 I N -0.618 120.000 120.570 0.079 0.000 2.142 268 I HA -0.339 3.982 4.170 0.252 0.000 0.240 268 I C 2.771 178.941 176.117 0.089 0.000 1.078 268 I CA 1.351 62.707 61.300 0.094 0.000 1.343 268 I CB -0.413 37.686 38.000 0.165 0.000 1.046 268 I HN 0.261 nan 8.210 nan 0.000 0.405 269 R N 0.853 121.404 120.500 0.085 0.000 2.096 269 R HA -0.187 4.304 4.340 0.252 0.000 0.240 269 R C 2.200 178.590 176.300 0.151 0.000 1.139 269 R CA 2.042 58.241 56.100 0.164 0.000 0.952 269 R CB -0.300 29.985 30.300 -0.025 0.000 0.854 269 R HN 0.188 nan 8.270 nan 0.000 0.436 270 V N 1.252 121.202 119.914 0.059 0.000 2.323 270 V HA -0.222 4.049 4.120 0.252 0.000 0.244 270 V C 2.479 178.600 176.094 0.046 0.000 1.041 270 V CA 1.414 63.743 62.300 0.049 0.000 1.025 270 V CB -0.372 31.458 31.823 0.012 0.000 0.656 270 V HN 0.320 nan 8.190 nan 0.000 0.451 271 I N 0.031 120.612 120.570 0.018 0.000 2.163 271 I HA -0.202 4.119 4.170 0.252 0.000 0.243 271 I C 2.492 178.607 176.117 -0.004 0.000 1.085 271 I CA 1.628 62.923 61.300 -0.008 0.000 1.347 271 I CB -0.965 37.009 38.000 -0.044 0.000 1.044 271 I HN 0.179 nan 8.210 nan 0.000 0.408 272 V N 1.420 121.331 119.914 -0.004 0.000 2.261 272 V HA -0.245 4.026 4.120 0.252 0.000 0.246 272 V C 2.707 178.780 176.094 -0.035 0.000 1.047 272 V CA 2.199 64.455 62.300 -0.073 0.000 1.015 272 V CB -0.894 30.814 31.823 -0.191 0.000 0.642 272 V HN 0.567 nan 8.190 nan 0.000 0.446 273 S N 0.056 115.821 115.700 0.108 0.000 2.423 273 S HA -0.128 4.494 4.470 0.252 0.000 0.231 273 S C 1.846 176.513 174.600 0.111 0.000 1.014 273 S CA 0.892 59.209 58.200 0.194 0.000 0.965 273 S CB -0.246 63.146 63.200 0.321 0.000 0.785 273 S HN 0.529 nan 8.310 nan 0.000 0.495 274 R N 1.083 121.630 120.500 0.079 0.000 2.365 274 R HA 0.242 4.734 4.340 0.252 0.000 0.223 274 R C 2.236 178.567 176.300 0.052 0.000 0.899 274 R CA 0.805 56.947 56.100 0.070 0.000 1.059 274 R CB -0.420 29.923 30.300 0.072 0.000 1.086 274 R HN 0.693 nan 8.270 nan 0.000 0.522 275 S N 0.970 116.687 115.700 0.028 0.000 2.440 275 S HA -0.147 4.474 4.470 0.252 0.000 0.240 275 S C 1.115 175.728 174.600 0.022 0.000 1.014 275 S CA 1.208 59.417 58.200 0.016 0.000 0.980 275 S CB -0.061 63.129 63.200 -0.016 0.000 0.775 275 S HN 0.383 nan 8.310 nan 0.000 0.499 276 E N -0.448 119.765 120.200 0.023 0.000 2.693 276 E HA 0.439 4.941 4.350 0.252 0.000 0.214 276 E C 0.531 177.153 176.600 0.036 0.000 0.990 276 E CA -0.050 56.362 56.400 0.020 0.000 1.047 276 E CB 0.468 30.169 29.700 0.001 0.000 1.039 276 E HN 0.562 nan 8.360 nan 0.000 0.475 277 I N 0.311 120.913 120.570 0.053 0.000 3.664 277 I HA 0.035 4.356 4.170 0.252 0.000 0.251 277 I C 0.543 176.709 176.117 0.081 0.000 1.134 277 I CA 0.165 61.503 61.300 0.063 0.000 1.520 277 I CB 0.668 38.709 38.000 0.068 0.000 1.638 277 I HN -0.036 nan 8.210 nan 0.000 0.431 278 D N 0.096 120.551 120.400 0.092 0.000 2.651 278 D HA 0.050 4.841 4.640 0.252 0.000 0.280 278 D C 1.294 177.663 176.300 0.114 0.000 1.496 278 D CA -0.207 53.859 54.000 0.111 0.000 0.792 278 D CB -0.157 40.703 40.800 0.100 0.000 1.144 278 D HN 0.052 nan 8.370 nan 0.000 0.470 279 L N -0.112 121.177 121.223 0.110 0.000 2.191 279 L HA 0.118 4.609 4.340 0.252 0.000 0.212 279 L C 1.614 178.555 176.870 0.118 0.000 1.103 279 L CA 1.356 56.252 54.840 0.093 0.000 0.769 279 L CB -0.832 41.271 42.059 0.073 0.000 0.908 279 L HN 0.171 nan 8.230 nan 0.000 0.438 280 F N 0.388 120.355 119.950 0.029 0.000 2.113 280 F HA -0.196 4.481 4.527 0.251 0.000 0.297 280 F C 2.077 177.903 175.800 0.043 0.000 1.103 280 F CA 1.895 59.913 58.000 0.030 0.000 1.248 280 F CB -0.401 38.614 39.000 0.025 0.000 0.999 280 F HN 0.257 nan 8.300 nan 0.000 0.475 281 N N 0.795 119.530 118.700 0.058 0.000 2.120 281 N HA -0.193 4.698 4.740 0.252 0.000 0.188 281 N C 1.950 177.434 175.510 -0.043 0.000 1.024 281 N CA 1.982 55.019 53.050 -0.021 0.000 0.852 281 N CB -0.468 38.065 38.487 0.076 0.000 1.003 281 N HN 0.319 nan 8.380 nan 0.000 0.424 282 I N 0.911 121.491 120.570 0.016 0.000 2.151 282 I HA -0.318 4.003 4.170 0.252 0.000 0.243 282 I C 2.262 178.408 176.117 0.047 0.000 1.080 282 I CA 1.325 62.657 61.300 0.052 0.000 1.339 282 I CB -0.171 37.869 38.000 0.067 0.000 1.039 282 I HN 0.165 nan 8.210 nan 0.000 0.409 283 R N 0.461 120.930 120.500 -0.051 0.000 2.096 283 R HA -0.136 4.355 4.340 0.252 0.000 0.235 283 R C 2.318 178.573 176.300 -0.075 0.000 1.127 283 R CA 0.962 57.018 56.100 -0.073 0.000 0.968 283 R CB -0.261 29.954 30.300 -0.142 0.000 0.861 283 R HN 0.300 nan 8.270 nan 0.000 0.440 284 K N 0.849 121.111 120.400 -0.230 0.000 2.026 284 K HA -0.121 4.351 4.320 0.252 0.000 0.208 284 K C 1.916 178.482 176.600 -0.058 0.000 1.048 284 K CA 1.141 57.311 56.287 -0.194 0.000 0.929 284 K CB -0.146 32.182 32.500 -0.288 0.000 0.713 284 K HN 0.187 nan 8.250 nan 0.000 0.439 285 E N 0.251 120.437 120.200 -0.023 0.000 2.110 285 E HA -0.156 4.345 4.350 0.252 0.000 0.193 285 E C 1.917 178.534 176.600 0.028 0.000 0.988 285 E CA 0.698 57.095 56.400 -0.004 0.000 0.804 285 E CB -0.341 29.372 29.700 0.021 0.000 0.745 285 E HN 0.226 nan 8.360 nan 0.000 0.458 286 F N 1.929 121.878 119.950 -0.000 0.000 2.102 286 F HA -0.188 4.487 4.527 0.247 0.000 0.298 286 F C 2.633 178.488 175.800 0.091 0.000 1.105 286 F CA 1.677 59.753 58.000 0.127 0.000 1.239 286 F CB -0.089 38.984 39.000 0.122 0.000 0.991 286 F HN -0.099 nan 8.300 nan 0.000 0.474 287 R N 1.024 121.715 120.500 0.319 0.000 2.082 287 R HA -0.200 4.291 4.340 0.252 0.000 0.234 287 R C 2.306 178.606 176.300 -0.000 0.000 1.136 287 R CA 2.239 58.442 56.100 0.171 0.000 0.935 287 R CB -0.844 29.515 30.300 0.100 0.000 0.842 287 R HN 0.253 nan 8.270 nan 0.000 0.430 288 K N -0.376 119.994 120.400 -0.051 0.000 2.077 288 K HA -0.206 4.265 4.320 0.252 0.000 0.213 288 K C 1.254 177.715 176.600 -0.232 0.000 1.051 288 K CA 2.450 58.666 56.287 -0.118 0.000 0.929 288 K CB -0.182 32.253 32.500 -0.109 0.000 0.715 288 K HN 0.481 nan 8.250 nan 0.000 0.451 289 N N -1.968 116.486 118.700 -0.410 0.000 2.282 289 N HA 0.053 4.944 4.740 0.252 0.000 0.185 289 N C -0.077 174.761 175.510 -1.120 0.000 1.099 289 N CA 0.022 52.598 53.050 -0.790 0.000 0.878 289 N CB 0.524 38.373 38.487 -1.064 0.000 0.993 289 N HN 0.043 nan 8.380 nan 0.000 0.481 290 F N -0.308 119.404 119.950 -0.397 0.000 2.817 290 F HA 0.497 5.175 4.527 0.253 0.000 0.319 290 F C 1.107 176.786 175.800 -0.203 0.000 1.136 290 F CA -0.368 57.346 58.000 -0.477 0.000 1.177 290 F CB 0.357 38.798 39.000 -0.931 0.000 1.088 290 F HN -0.105 nan 8.300 nan 0.000 0.520 291 A N -0.514 122.304 122.820 -0.004 0.000 4.219 291 A HA -0.287 4.184 4.320 0.252 0.000 0.252 291 A C 0.926 178.569 177.584 0.097 0.000 0.737 291 A CA 2.022 54.081 52.037 0.037 0.000 1.245 291 A CB -2.299 16.723 19.000 0.036 0.000 1.105 291 A HN 0.426 nan 8.150 nan 0.000 0.713 292 T N -1.016 113.646 114.554 0.181 0.000 2.930 292 T HA 0.684 5.185 4.350 0.252 0.000 0.290 292 T C 0.123 175.017 174.700 0.323 0.000 1.052 292 T CA 0.249 62.478 62.100 0.216 0.000 1.017 292 T CB 1.637 70.634 68.868 0.215 0.000 1.137 292 T HN 1.784 nan 8.240 nan 0.000 0.511 293 S N 0.852 116.681 115.700 0.215 0.000 2.579 293 S HA 0.140 4.761 4.470 0.252 0.000 0.275 293 S C 1.282 175.911 174.600 0.049 0.000 1.345 293 S CA -0.792 57.503 58.200 0.159 0.000 1.031 293 S CB 0.305 63.558 63.200 0.088 0.000 0.892 293 S HN 0.769 nan 8.310 nan 0.000 0.529 294 L N 1.817 122.872 121.223 -0.281 0.000 2.042 294 L HA -0.059 4.432 4.340 0.252 0.000 0.210 294 L C 2.108 178.806 176.870 -0.286 0.000 1.076 294 L CA 1.937 56.310 54.840 -0.777 0.000 0.749 294 L CB -1.343 40.266 42.059 -0.749 0.000 0.893 294 L HN 0.893 nan 8.230 nan 0.000 0.432 295 Y N 0.519 120.694 120.300 -0.208 0.000 2.053 295 Y HA -0.359 4.343 4.550 0.254 0.000 0.277 295 Y C 2.937 178.782 175.900 -0.092 0.000 1.159 295 Y CA 2.466 60.490 58.100 -0.126 0.000 1.125 295 Y CB -0.852 37.564 38.460 -0.073 0.000 0.969 295 Y HN 0.501 nan 8.280 nan 0.000 0.492 296 S N -0.234 115.616 115.700 0.249 0.000 2.387 296 S HA -0.334 4.287 4.470 0.252 0.000 0.230 296 S C 2.160 176.791 174.600 0.051 0.000 1.035 296 S CA 1.756 60.062 58.200 0.176 0.000 1.014 296 S CB -0.821 62.475 63.200 0.160 0.000 0.836 296 S HN 0.677 nan 8.310 nan 0.000 0.466 297 M N 0.725 120.336 119.600 0.018 0.000 2.193 297 M HA 0.161 4.792 4.480 0.252 0.000 0.265 297 M C 1.987 178.242 176.300 -0.075 0.000 1.071 297 M CA 1.254 56.557 55.300 0.004 0.000 1.140 297 M CB -0.244 32.405 32.600 0.082 0.000 1.369 297 M HN 0.326 nan 8.290 nan 0.000 0.423 298 I N 0.090 120.566 120.570 -0.157 0.000 2.163 298 I HA -0.350 3.971 4.170 0.252 0.000 0.243 298 I C 2.397 178.392 176.117 -0.204 0.000 1.085 298 I CA 1.410 62.587 61.300 -0.206 0.000 1.347 298 I CB -0.568 37.258 38.000 -0.290 0.000 1.044 298 I HN 0.320 nan 8.210 nan 0.000 0.408 299 K N 1.076 121.333 120.400 -0.238 0.000 2.152 299 K HA -0.165 4.306 4.320 0.252 0.000 0.206 299 K C 2.007 178.558 176.600 -0.081 0.000 1.048 299 K CA 1.581 57.756 56.287 -0.187 0.000 0.933 299 K CB -0.252 32.153 32.500 -0.157 0.000 0.721 299 K HN 0.424 nan 8.250 nan 0.000 0.447 300 G N -0.290 108.479 108.800 -0.051 0.000 2.494 300 G HA2 -0.140 3.971 3.960 0.252 0.000 0.216 300 G HA3 -0.140 3.971 3.960 0.252 0.000 0.216 300 G C 0.730 175.618 174.900 -0.020 0.000 1.140 300 G CA 0.537 45.626 45.100 -0.019 0.000 0.801 300 G HN 0.283 nan 8.290 nan 0.000 0.536 301 D N -0.712 119.669 120.400 -0.032 0.000 2.392 301 D HA 0.152 4.943 4.640 0.252 0.000 0.206 301 D C 1.305 177.617 176.300 0.021 0.000 1.046 301 D CA 0.637 54.630 54.000 -0.011 0.000 0.865 301 D CB 0.670 41.458 40.800 -0.019 0.000 0.969 301 D HN 0.380 nan 8.370 nan 0.000 0.509 302 T N -2.286 112.269 114.554 0.003 0.000 2.916 302 T HA 0.736 5.237 4.350 0.252 0.000 0.292 302 T C -0.097 174.629 174.700 0.044 0.000 1.064 302 T CA -0.740 61.399 62.100 0.065 0.000 1.011 302 T CB 2.148 71.005 68.868 -0.019 0.000 1.152 302 T HN -0.060 nan 8.240 nan 0.000 0.510 303 S N -0.303 115.463 115.700 0.110 0.000 2.704 303 S HA 0.920 5.542 4.470 0.252 0.000 0.296 303 S C 0.719 175.364 174.600 0.075 0.000 1.138 303 S CA -0.169 58.066 58.200 0.057 0.000 0.875 303 S CB 0.968 64.192 63.200 0.041 0.000 1.151 303 S HN 2.415 nan 8.310 nan 0.000 0.500 304 G N 1.260 110.069 108.800 0.015 0.000 2.569 304 G HA2 -0.246 3.865 3.960 0.252 0.000 0.259 304 G HA3 -0.246 3.865 3.960 0.252 0.000 0.259 304 G C 0.101 174.969 174.900 -0.054 0.000 1.263 304 G CA 0.484 45.573 45.100 -0.019 0.000 0.928 304 G HN 0.805 nan 8.290 nan 0.000 0.572 305 D N -0.916 119.391 120.400 -0.155 0.000 2.144 305 D HA -0.101 4.690 4.640 0.252 0.000 0.200 305 D C 1.915 178.191 176.300 -0.039 0.000 0.978 305 D CA 1.936 55.733 54.000 -0.337 0.000 0.833 305 D CB -0.137 40.066 40.800 -0.995 0.000 0.961 305 D HN 0.443 nan 8.370 nan 0.000 0.470 306 Y N 2.558 122.893 120.300 0.059 0.000 2.069 306 Y HA -0.304 4.393 4.550 0.245 0.000 0.278 306 Y C 2.360 178.320 175.900 0.100 0.000 1.175 306 Y CA 1.893 60.142 58.100 0.249 0.000 1.134 306 Y CB -0.252 38.303 38.460 0.158 0.000 0.965 306 Y HN -0.178 nan 8.280 nan 0.000 0.498 307 K N 0.417 120.782 120.400 -0.058 0.000 2.009 307 K HA -0.226 4.246 4.320 0.252 0.000 0.210 307 K C 2.123 178.622 176.600 -0.169 0.000 1.049 307 K CA 2.027 58.200 56.287 -0.190 0.000 0.929 307 K CB -0.222 32.218 32.500 -0.100 0.000 0.714 307 K HN 0.327 nan 8.250 nan 0.000 0.440 308 K N 0.100 120.446 120.400 -0.091 0.000 2.063 308 K HA -0.155 4.316 4.320 0.252 0.000 0.208 308 K C 2.242 178.816 176.600 -0.043 0.000 1.048 308 K CA 1.333 57.577 56.287 -0.070 0.000 0.928 308 K CB -0.201 32.265 32.500 -0.056 0.000 0.713 308 K HN 0.257 nan 8.250 nan 0.000 0.442 309 A N 1.574 124.406 122.820 0.021 0.000 1.855 309 A HA -0.160 4.311 4.320 0.252 0.000 0.215 309 A C 2.101 179.651 177.584 -0.057 0.000 1.191 309 A CA 1.138 53.205 52.037 0.050 0.000 0.613 309 A CB -0.600 18.519 19.000 0.199 0.000 0.829 309 A HN 0.090 nan 8.150 nan 0.000 0.442 310 L N -0.170 120.964 121.223 -0.149 0.000 1.997 310 L HA -0.233 4.258 4.340 0.252 0.000 0.216 310 L C 2.570 179.325 176.870 -0.191 0.000 1.074 310 L CA 1.824 56.532 54.840 -0.220 0.000 0.763 310 L CB -1.092 40.737 42.059 -0.384 0.000 0.890 310 L HN 0.427 nan 8.230 nan 0.000 0.434 311 L N -2.146 118.941 121.223 -0.227 0.000 2.093 311 L HA -0.222 4.269 4.340 0.252 0.000 0.208 311 L C 2.366 179.213 176.870 -0.039 0.000 1.085 311 L CA 0.468 55.160 54.840 -0.248 0.000 0.755 311 L CB -0.571 41.221 42.059 -0.446 0.000 0.904 311 L HN 0.215 nan 8.230 nan 0.000 0.435 312 L N -0.880 120.329 121.223 -0.023 0.000 2.093 312 L HA -0.169 4.322 4.340 0.252 0.000 0.208 312 L C 2.343 179.216 176.870 0.005 0.000 1.085 312 L CA 1.423 56.273 54.840 0.016 0.000 0.755 312 L CB -0.872 41.189 42.059 0.003 0.000 0.904 312 L HN 0.131 nan 8.230 nan 0.000 0.435 313 L N -1.195 120.013 121.223 -0.025 0.000 2.017 313 L HA -0.188 4.303 4.340 0.252 0.000 0.208 313 L C 2.753 179.617 176.870 -0.011 0.000 1.073 313 L CA 1.926 56.749 54.840 -0.030 0.000 0.745 313 L CB -1.149 40.875 42.059 -0.058 0.000 0.894 313 L HN 0.399 nan 8.230 nan 0.000 0.432 314 S N -1.306 114.383 115.700 -0.018 0.000 2.325 314 S HA 0.204 4.826 4.470 0.252 0.000 0.214 314 S C 1.196 175.841 174.600 0.074 0.000 1.031 314 S CA 0.992 59.194 58.200 0.003 0.000 0.972 314 S CB -0.581 62.590 63.200 -0.048 0.000 0.908 314 S HN 0.758 nan 8.310 nan 0.000 0.453 315 G N -0.385 108.494 108.800 0.132 0.000 2.698 315 G HA2 0.255 4.367 3.960 0.252 0.000 0.233 315 G HA3 0.255 4.367 3.960 0.252 0.000 0.233 315 G C 0.748 175.755 174.900 0.180 0.000 1.352 315 G CA -0.033 45.169 45.100 0.171 0.000 0.879 315 G HN 1.824 nan 8.290 nan 0.000 0.567 316 G N -1.145 107.703 108.800 0.080 0.000 2.256 316 G HA2 -0.096 4.015 3.960 0.252 0.000 0.272 316 G HA3 -0.096 4.015 3.960 0.252 0.000 0.272 316 G C 0.806 175.638 174.900 -0.113 0.000 1.076 316 G CA 1.366 46.480 45.100 0.023 0.000 0.882 316 G HN 1.535 nan 8.290 nan 0.000 0.497 317 E N -0.716 119.242 120.200 -0.403 0.000 2.209 317 E HA -0.147 4.354 4.350 0.252 0.000 0.196 317 E C 0.834 177.251 176.600 -0.305 0.000 0.993 317 E CA 1.300 57.243 56.400 -0.761 0.000 0.819 317 E CB 0.064 29.129 29.700 -1.057 0.000 0.745 317 E HN 0.456 nan 8.360 nan 0.000 0.477 318 D N 1.078 121.375 120.400 -0.172 0.000 2.491 318 D HA 0.088 4.879 4.640 0.252 0.000 0.228 318 D C -0.606 175.675 176.300 -0.031 0.000 1.183 318 D CA -0.103 53.847 54.000 -0.084 0.000 0.827 318 D CB 0.022 40.784 40.800 -0.064 0.000 0.989 318 D HN 0.097 nan 8.370 nan 0.000 0.494 319 D N 0.000 120.387 120.400 -0.022 0.000 6.856 319 D HA 0.000 4.791 4.640 0.252 0.000 0.175 319 D CA 0.000 54.000 54.000 0.000 0.000 0.868 319 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 319 D HN 0.000 nan 8.370 nan 0.000 0.683