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 2hdh_1_A DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLXGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV AKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKRAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVXKLVEV IKTPXTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLXEAIRL YERGDASKED IDTAXKLGAG YPXGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEXDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY KAA 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.604 176.600 0.007 0.000 0.988 12 K CA 0.000 56.293 56.287 0.010 0.000 0.838 12 K CB 0.000 32.509 32.500 0.015 0.000 1.064 13 I N 0.076 120.656 120.570 0.018 0.000 2.420 13 I HA 0.480 4.650 4.170 0.000 0.000 0.282 13 I C -0.408 175.737 176.117 0.047 0.000 1.019 13 I CA -0.836 60.476 61.300 0.020 0.000 1.130 13 I CB 0.765 38.785 38.000 0.034 0.000 1.262 13 I HN 0.375 nan 8.210 nan 0.000 0.454 14 I N 6.054 126.653 120.570 0.048 0.000 2.416 14 I HA 0.169 4.339 4.170 0.000 0.000 0.288 14 I C 0.343 176.525 176.117 0.109 0.000 1.051 14 I CA -0.796 60.552 61.300 0.079 0.000 1.375 14 I CB 1.644 39.686 38.000 0.070 0.000 1.407 14 I HN 0.385 nan 8.210 nan 0.000 0.516 15 V N 8.504 128.502 119.914 0.139 0.000 2.450 15 V HA 0.004 4.124 4.120 0.000 0.000 0.281 15 V C 1.033 177.291 176.094 0.273 0.000 1.019 15 V CA 0.371 62.751 62.300 0.135 0.000 1.062 15 V CB 0.218 32.016 31.823 -0.043 0.000 0.979 15 V HN 0.736 nan 8.190 nan 0.000 0.477 16 K N 2.277 122.808 120.400 0.218 0.000 2.403 16 K HA 0.162 4.482 4.320 0.000 0.000 0.199 16 K C 0.406 177.155 176.600 0.249 0.000 1.199 16 K CA 0.235 56.653 56.287 0.218 0.000 0.924 16 K CB 0.328 32.902 32.500 0.124 0.000 1.137 16 K HN 0.744 nan 8.250 nan 0.000 0.510 17 H N 0.680 119.818 119.070 0.114 0.000 2.476 17 H HA 0.447 5.003 4.556 -0.000 0.000 0.328 17 H C -1.269 174.081 175.328 0.036 0.000 1.073 17 H CA -0.491 55.606 56.048 0.081 0.000 1.229 17 H CB 0.874 30.672 29.762 0.059 0.000 1.432 17 H HN -0.317 nan 8.280 nan 0.000 0.477 18 V N 5.068 124.747 119.914 -0.391 0.000 2.540 18 V HA 0.304 4.424 4.120 0.000 0.000 0.302 18 V C -0.194 175.702 176.094 -0.330 0.000 1.035 18 V CA -0.829 61.303 62.300 -0.281 0.000 0.873 18 V CB 1.949 33.675 31.823 -0.163 0.000 0.992 18 V HN 0.896 nan 8.190 nan 0.000 0.428 19 T N 4.241 118.687 114.554 -0.179 0.000 2.756 19 T HA 0.484 4.834 4.350 0.000 0.000 0.290 19 T C -0.277 174.362 174.700 -0.102 0.000 0.985 19 T CA -0.290 61.739 62.100 -0.118 0.000 0.955 19 T CB 1.232 70.078 68.868 -0.036 0.000 0.930 19 T HN 0.351 nan 8.240 nan 0.000 0.451 20 V N 5.791 125.647 119.914 -0.098 0.000 2.347 20 V HA 0.407 4.527 4.120 0.000 0.000 0.280 20 V C 0.077 176.119 176.094 -0.087 0.000 1.021 20 V CA -0.749 61.499 62.300 -0.086 0.000 0.847 20 V CB 0.866 32.637 31.823 -0.087 0.000 0.990 20 V HN 0.809 nan 8.190 nan 0.000 0.444 21 I N 4.788 125.300 120.570 -0.097 0.000 2.297 21 I HA 0.711 4.881 4.170 0.000 0.000 0.291 21 I C 0.710 176.776 176.117 -0.084 0.000 1.033 21 I CA -0.067 61.167 61.300 -0.110 0.000 1.253 21 I CB 1.212 39.106 38.000 -0.177 0.000 1.396 21 I HN 0.830 nan 8.210 nan 0.000 0.476 22 G N 3.586 112.341 108.800 -0.074 0.000 3.305 22 G HA2 0.019 3.979 3.960 0.000 0.000 0.649 22 G HA3 0.019 3.979 3.960 0.000 0.000 0.649 22 G C 0.084 174.950 174.900 -0.057 0.000 1.255 22 G CA -0.493 44.571 45.100 -0.060 0.000 1.137 22 G HN 0.913 nan 8.290 nan 0.000 0.535 23 G N 0.530 109.299 108.800 -0.052 0.000 3.371 23 G HA2 0.590 4.550 3.960 0.000 0.000 0.248 23 G HA3 0.590 4.550 3.960 0.000 0.000 0.248 23 G C 1.067 175.940 174.900 -0.045 0.000 1.161 23 G CA 1.030 46.101 45.100 -0.048 0.000 0.796 23 G HN 1.263 nan 8.290 nan 0.000 0.539 24 G N 0.081 108.853 108.800 -0.047 0.000 2.525 24 G HA2 0.390 4.350 3.960 0.000 0.000 0.276 24 G HA3 0.390 4.350 3.960 0.000 0.000 0.276 24 G C 0.389 175.261 174.900 -0.046 0.000 1.388 24 G CA -0.578 44.495 45.100 -0.045 0.000 1.050 24 G HN 0.315 nan 8.290 nan 0.000 0.520 28 A N 1.086 123.858 122.820 -0.079 0.000 1.940 28 A HA 0.255 4.575 4.320 0.000 0.000 0.219 28 A C 2.600 180.137 177.584 -0.079 0.000 1.176 28 A CA 2.782 54.779 52.037 -0.067 0.000 0.631 28 A CB -1.055 17.917 19.000 -0.047 0.000 0.814 28 A HN 1.194 nan 8.150 nan 0.000 0.446 29 G N -0.017 108.728 108.800 -0.091 0.000 2.402 29 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 29 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 29 G C 1.522 176.325 174.900 -0.163 0.000 1.162 29 G CA 1.069 46.111 45.100 -0.097 0.000 0.777 29 G HN 0.485 nan 8.290 nan 0.000 0.539 30 I N 1.415 121.829 120.570 -0.260 0.000 2.226 30 I HA -0.198 3.972 4.170 0.000 0.000 0.245 30 I C 3.288 179.281 176.117 -0.208 0.000 1.100 30 I CA 1.032 62.100 61.300 -0.386 0.000 1.374 30 I CB -0.238 37.464 38.000 -0.497 0.000 1.057 30 I HN 0.247 nan 8.210 nan 0.000 0.413 31 A N 0.029 122.765 122.820 -0.141 0.000 1.933 31 A HA -0.277 4.043 4.320 0.000 0.000 0.218 31 A C 2.326 179.870 177.584 -0.068 0.000 1.175 31 A CA 1.786 53.770 52.037 -0.089 0.000 0.628 31 A CB -0.682 18.273 19.000 -0.075 0.000 0.814 31 A HN 0.513 nan 8.150 nan 0.000 0.444 32 Q N -0.192 119.567 119.800 -0.069 0.000 2.020 32 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 32 Q C 1.953 177.927 176.000 -0.043 0.000 0.982 32 Q CA 2.184 57.958 55.803 -0.047 0.000 0.838 32 Q CB -0.207 28.513 28.738 -0.031 0.000 0.899 32 Q HN 0.417 nan 8.270 nan 0.000 0.423 33 V N 0.970 120.851 119.914 -0.055 0.000 2.427 33 V HA -0.232 3.888 4.120 0.000 0.000 0.248 33 V C 2.347 178.422 176.094 -0.031 0.000 1.051 33 V CA 1.648 63.923 62.300 -0.041 0.000 1.048 33 V CB -1.082 30.706 31.823 -0.058 0.000 0.666 33 V HN 0.496 nan 8.190 nan 0.000 0.456 34 A N 0.212 123.004 122.820 -0.046 0.000 1.898 34 A HA -0.047 4.273 4.320 0.000 0.000 0.216 34 A C 2.393 180.065 177.584 0.147 0.000 1.181 34 A CA 1.929 53.970 52.037 0.005 0.000 0.620 34 A CB -0.718 18.285 19.000 0.004 0.000 0.819 34 A HN 0.558 nan 8.150 nan 0.000 0.442 35 A N -0.465 122.385 122.820 0.050 0.000 2.014 35 A HA 0.299 4.619 4.320 0.000 0.000 0.218 35 A C 2.339 179.909 177.584 -0.024 0.000 1.163 35 A CA 1.620 53.670 52.037 0.023 0.000 0.652 35 A CB -0.686 18.300 19.000 -0.024 0.000 0.808 35 A HN 0.967 nan 8.150 nan 0.000 0.449 36 A N -0.277 122.518 122.820 -0.042 0.000 2.067 36 A HA 0.039 4.359 4.320 0.000 0.000 0.217 36 A C 1.992 179.550 177.584 -0.043 0.000 1.156 36 A CA 1.810 53.784 52.037 -0.105 0.000 0.683 36 A CB -0.815 18.134 19.000 -0.086 0.000 0.808 36 A HN 0.688 nan 8.150 nan 0.000 0.455 37 T N -4.532 110.046 114.554 0.041 0.000 3.244 37 T HA 0.448 4.798 4.350 0.000 0.000 0.254 37 T C 1.115 175.806 174.700 -0.014 0.000 1.024 37 T CA 0.827 62.963 62.100 0.060 0.000 0.920 37 T CB -0.021 68.925 68.868 0.131 0.000 1.042 37 T HN 1.554 nan 8.240 nan 0.000 0.572 38 G N 1.148 109.923 108.800 -0.041 0.000 2.157 38 G HA2 -0.213 3.747 3.960 0.000 0.000 0.248 38 G HA3 -0.213 3.747 3.960 0.000 0.000 0.248 38 G C -0.234 174.547 174.900 -0.197 0.000 0.979 38 G CA -0.156 44.868 45.100 -0.127 0.000 0.650 38 G HN 0.742 nan 8.290 nan 0.000 0.529 39 H N 0.416 119.506 119.070 0.034 0.000 2.481 39 H HA 0.601 5.157 4.556 0.000 0.000 0.339 39 H C 0.451 175.794 175.328 0.025 0.000 1.131 39 H CA 0.433 56.519 56.048 0.064 0.000 1.301 39 H CB 1.104 30.945 29.762 0.132 0.000 1.476 39 H HN 0.093 nan 8.280 nan 0.000 0.529 40 T N 3.096 117.731 114.554 0.135 0.000 2.749 40 T HA 0.362 4.712 4.350 0.000 0.000 0.295 40 T C -0.230 174.431 174.700 -0.064 0.000 0.936 40 T CA -0.558 61.593 62.100 0.085 0.000 1.060 40 T CB 0.151 69.145 68.868 0.209 0.000 0.904 40 T HN 0.198 nan 8.240 nan 0.000 0.500 41 V N 3.993 123.867 119.914 -0.066 0.000 2.628 41 V HA 0.550 4.670 4.120 0.000 0.000 0.306 41 V C -0.294 175.735 176.094 -0.108 0.000 1.045 41 V CA -0.827 61.386 62.300 -0.144 0.000 0.905 41 V CB 2.203 33.986 31.823 -0.066 0.000 0.997 41 V HN 0.638 nan 8.190 nan 0.000 0.436 42 V N 5.115 124.943 119.914 -0.143 0.000 2.376 42 V HA 0.402 4.522 4.120 0.000 0.000 0.287 42 V C -0.500 175.561 176.094 -0.056 0.000 1.015 42 V CA -0.472 61.802 62.300 -0.044 0.000 0.834 42 V CB 1.513 33.356 31.823 0.033 0.000 1.001 42 V HN 0.665 nan 8.190 nan 0.000 0.428 43 L N 7.072 128.269 121.223 -0.043 0.000 2.276 43 L HA 0.662 5.002 4.340 0.000 0.000 0.286 43 L C -0.341 176.503 176.870 -0.043 0.000 1.061 43 L CA 0.391 55.201 54.840 -0.050 0.000 0.807 43 L CB 1.482 43.514 42.059 -0.045 0.000 1.177 43 L HN 0.437 nan 8.230 nan 0.000 0.429 44 V N 4.988 124.870 119.914 -0.055 0.000 2.604 44 V HA 0.655 4.775 4.120 0.000 0.000 0.305 44 V C -0.490 175.569 176.094 -0.059 0.000 1.043 44 V CA -0.642 61.625 62.300 -0.055 0.000 0.888 44 V CB 1.686 33.467 31.823 -0.070 0.000 0.995 44 V HN 0.827 nan 8.190 nan 0.000 0.429 45 D N 1.324 121.694 120.400 -0.051 0.000 2.665 45 D HA 0.263 4.903 4.640 0.000 0.000 0.287 45 D C 0.380 176.654 176.300 -0.043 0.000 1.266 45 D CA -0.473 53.498 54.000 -0.049 0.000 0.830 45 D CB 2.310 43.084 40.800 -0.043 0.000 1.356 45 D HN 0.491 nan 8.370 nan 0.000 0.437 46 Q N -0.553 119.222 119.800 -0.041 0.000 2.124 46 Q HA 0.024 4.365 4.340 0.000 0.000 0.202 46 Q C 0.269 176.252 176.000 -0.029 0.000 0.977 46 Q CA 1.082 56.864 55.803 -0.036 0.000 0.850 46 Q CB 0.165 28.882 28.738 -0.034 0.000 0.901 46 Q HN 0.286 nan 8.270 nan 0.000 0.429 47 T N -0.625 113.913 114.554 -0.026 0.000 2.906 47 T HA 0.163 4.513 4.350 0.000 0.000 0.295 47 T C 0.147 174.835 174.700 -0.020 0.000 1.075 47 T CA -0.707 61.380 62.100 -0.021 0.000 1.005 47 T CB 1.980 70.837 68.868 -0.019 0.000 1.136 47 T HN 0.055 nan 8.240 nan 0.000 0.498 48 E N 0.545 120.735 120.200 -0.017 0.000 2.204 48 E HA -0.149 4.201 4.350 0.000 0.000 0.195 48 E C 0.858 177.449 176.600 -0.014 0.000 0.990 48 E CA 0.973 57.364 56.400 -0.015 0.000 0.821 48 E CB 0.111 29.804 29.700 -0.012 0.000 0.750 48 E HN 0.475 nan 8.360 nan 0.000 0.477 49 D N 0.799 121.190 120.400 -0.014 0.000 2.103 49 D HA -0.088 4.552 4.640 0.000 0.000 0.199 49 D C 2.005 178.296 176.300 -0.016 0.000 0.978 49 D CA 0.743 54.735 54.000 -0.014 0.000 0.829 49 D CB -0.190 40.602 40.800 -0.013 0.000 0.981 49 D HN 0.152 nan 8.370 nan 0.000 0.464 50 I N 0.637 121.196 120.570 -0.019 0.000 2.163 50 I HA -0.260 3.911 4.170 0.000 0.000 0.243 50 I C 2.399 178.502 176.117 -0.022 0.000 1.085 50 I CA 0.825 62.112 61.300 -0.021 0.000 1.347 50 I CB -0.239 37.746 38.000 -0.025 0.000 1.044 50 I HN -0.004 nan 8.210 nan 0.000 0.408 51 L N 0.479 121.688 121.223 -0.022 0.000 2.046 51 L HA -0.200 4.140 4.340 0.000 0.000 0.208 51 L C 2.878 179.736 176.870 -0.019 0.000 1.077 51 L CA 1.356 56.182 54.840 -0.023 0.000 0.747 51 L CB -0.681 41.365 42.059 -0.022 0.000 0.896 51 L HN 0.245 nan 8.230 nan 0.000 0.432 52 A N -0.089 122.722 122.820 -0.015 0.000 1.902 52 A HA -0.191 4.129 4.320 0.000 0.000 0.217 52 A C 2.279 179.855 177.584 -0.012 0.000 1.181 52 A CA 1.480 53.510 52.037 -0.012 0.000 0.623 52 A CB -0.270 18.724 19.000 -0.010 0.000 0.818 52 A HN 0.216 nan 8.150 nan 0.000 0.443 53 K N 0.458 120.850 120.400 -0.013 0.000 2.057 53 K HA -0.032 4.288 4.320 0.000 0.000 0.206 53 K C 2.233 178.824 176.600 -0.014 0.000 1.050 53 K CA 1.533 57.812 56.287 -0.013 0.000 0.935 53 K CB -0.976 31.516 32.500 -0.014 0.000 0.715 53 K HN 0.442 nan 8.250 nan 0.000 0.439 54 S N 1.374 117.062 115.700 -0.019 0.000 2.348 54 S HA -0.122 4.348 4.470 0.000 0.000 0.221 54 S C 1.999 176.588 174.600 -0.019 0.000 1.033 54 S CA 1.319 59.506 58.200 -0.022 0.000 1.010 54 S CB -0.124 63.059 63.200 -0.029 0.000 0.891 54 S HN 0.344 nan 8.310 nan 0.000 0.442 55 K N 1.077 121.466 120.400 -0.018 0.000 2.147 55 K HA -0.079 4.242 4.320 0.000 0.000 0.205 55 K C 2.176 178.771 176.600 -0.009 0.000 1.049 55 K CA 0.907 57.185 56.287 -0.015 0.000 0.936 55 K CB 0.003 32.494 32.500 -0.015 0.000 0.722 55 K HN -0.036 nan 8.250 nan 0.000 0.446 56 K N 0.322 120.717 120.400 -0.007 0.000 2.097 56 K HA -0.059 4.261 4.320 0.000 0.000 0.205 56 K C 1.964 178.564 176.600 0.001 0.000 1.050 56 K CA 1.544 57.829 56.287 -0.003 0.000 0.938 56 K CB -0.520 31.978 32.500 -0.003 0.000 0.718 56 K HN 0.327 nan 8.250 nan 0.000 0.442 57 G N 0.917 109.716 108.800 -0.003 0.000 2.422 57 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 57 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 57 G C 1.710 176.613 174.900 0.005 0.000 1.140 57 G CA 0.444 45.545 45.100 0.000 0.000 0.775 57 G HN 0.276 nan 8.290 nan 0.000 0.545 58 I N 0.274 120.844 120.570 0.000 0.000 2.315 58 I HA -0.109 4.061 4.170 0.000 0.000 0.248 58 I C 2.619 178.747 176.117 0.019 0.000 1.117 58 I CA 1.310 62.612 61.300 0.004 0.000 1.404 58 I CB -0.157 37.837 38.000 -0.010 0.000 1.071 58 I HN 0.300 nan 8.210 nan 0.000 0.419 59 E N 1.448 121.658 120.200 0.016 0.000 2.051 59 E HA -0.252 4.099 4.350 0.000 0.000 0.192 59 E C 1.975 178.597 176.600 0.037 0.000 0.991 59 E CA 1.398 57.813 56.400 0.026 0.000 0.799 59 E CB 0.041 29.750 29.700 0.016 0.000 0.748 59 E HN 0.471 nan 8.360 nan 0.000 0.449 60 E N 0.104 120.321 120.200 0.028 0.000 2.160 60 E HA -0.179 4.171 4.350 0.000 0.000 0.195 60 E C 2.106 178.730 176.600 0.040 0.000 0.991 60 E CA 1.134 57.552 56.400 0.029 0.000 0.810 60 E CB -0.107 29.605 29.700 0.020 0.000 0.742 60 E HN 0.126 nan 8.360 nan 0.000 0.466 61 S N 0.378 116.104 115.700 0.044 0.000 2.371 61 S HA -0.046 4.424 4.470 0.000 0.000 0.224 61 S C 1.967 176.619 174.600 0.088 0.000 1.029 61 S CA 0.482 58.715 58.200 0.056 0.000 0.978 61 S CB -0.050 63.178 63.200 0.047 0.000 0.833 61 S HN 0.144 nan 8.310 nan 0.000 0.466 62 L N 0.883 122.171 121.223 0.109 0.000 2.056 62 L HA -0.003 4.337 4.340 0.000 0.000 0.207 62 L C 2.897 179.877 176.870 0.183 0.000 1.078 62 L CA 1.235 56.196 54.840 0.202 0.000 0.749 62 L CB -0.441 41.735 42.059 0.194 0.000 0.901 62 L HN 0.241 nan 8.230 nan 0.000 0.433 63 R N 0.000 120.565 120.500 0.107 0.000 2.115 63 R HA -0.164 4.176 4.340 0.000 0.000 0.230 63 R C 2.267 178.591 176.300 0.041 0.000 1.111 63 R CA 1.015 57.153 56.100 0.063 0.000 0.976 63 R CB -0.178 30.147 30.300 0.043 0.000 0.870 63 R HN 0.290 nan 8.270 nan 0.000 0.445 64 K N 0.781 121.209 120.400 0.047 0.000 2.103 64 K HA -0.056 4.264 4.320 0.000 0.000 0.204 64 K C 1.777 178.396 176.600 0.030 0.000 1.052 64 K CA 0.841 57.149 56.287 0.035 0.000 0.945 64 K CB 0.273 32.796 32.500 0.038 0.000 0.722 64 K HN -0.024 nan 8.250 nan 0.000 0.443 65 V N 1.051 120.993 119.914 0.047 0.000 2.548 65 V HA -0.129 3.991 4.120 0.000 0.000 0.249 65 V C 2.288 178.358 176.094 -0.040 0.000 1.055 65 V CA 1.638 63.956 62.300 0.031 0.000 1.065 65 V CB -0.183 31.700 31.823 0.101 0.000 0.681 65 V HN 0.427 nan 8.190 nan 0.000 0.462 66 A N 0.006 122.787 122.820 -0.066 0.000 1.855 66 A HA -0.145 4.175 4.320 0.000 0.000 0.215 66 A C 2.255 179.846 177.584 0.012 0.000 1.191 66 A CA 1.340 53.305 52.037 -0.121 0.000 0.613 66 A CB -0.399 18.510 19.000 -0.152 0.000 0.829 66 A HN 0.367 nan 8.150 nan 0.000 0.442 67 K N 0.063 120.466 120.400 0.005 0.000 2.152 67 K HA -0.168 4.152 4.320 0.000 0.000 0.206 67 K C 1.878 178.484 176.600 0.010 0.000 1.048 67 K CA 1.764 58.061 56.287 0.016 0.000 0.933 67 K CB -0.258 32.248 32.500 0.011 0.000 0.721 67 K HN 0.640 nan 8.250 nan 0.000 0.447 68 K N 1.088 121.486 120.400 -0.004 0.000 2.166 68 K HA -0.050 4.270 4.320 0.000 0.000 0.201 68 K C 2.126 178.690 176.600 -0.059 0.000 1.052 68 K CA 0.805 57.079 56.287 -0.023 0.000 0.969 68 K CB 0.200 32.689 32.500 -0.018 0.000 0.761 68 K HN -0.058 nan 8.250 nan 0.000 0.459 69 K N -0.439 119.911 120.400 -0.082 0.000 2.098 69 K HA -0.014 4.306 4.320 0.000 0.000 0.203 69 K C 0.273 176.648 176.600 -0.374 0.000 1.051 69 K CA 0.836 56.982 56.287 -0.235 0.000 0.957 69 K CB 0.184 32.503 32.500 -0.302 0.000 0.738 69 K HN 0.021 nan 8.250 nan 0.000 0.447 70 F N 0.602 120.454 119.950 -0.164 0.000 2.925 70 F HA 0.345 4.872 4.527 0.000 0.000 0.302 70 F C 1.186 176.939 175.800 -0.078 0.000 1.189 70 F CA -0.401 57.527 58.000 -0.120 0.000 1.346 70 F CB 0.404 39.319 39.000 -0.142 0.000 0.954 70 F HN 0.045 nan 8.300 nan 0.000 0.506 71 A N -0.273 122.567 122.820 0.032 0.000 1.978 71 A HA -0.141 4.179 4.320 0.000 0.000 0.220 71 A C 2.051 179.649 177.584 0.023 0.000 1.170 71 A CA 1.497 53.547 52.037 0.021 0.000 0.636 71 A CB -0.201 18.794 19.000 -0.008 0.000 0.810 71 A HN 0.241 nan 8.150 nan 0.000 0.448 72 E N -0.250 119.958 120.200 0.013 0.000 2.502 72 E HA 0.016 4.366 4.350 0.000 0.000 0.194 72 E C -0.049 176.578 176.600 0.045 0.000 1.062 72 E CA 0.182 56.591 56.400 0.014 0.000 0.867 72 E CB -0.085 29.608 29.700 -0.011 0.000 0.888 72 E HN 0.571 nan 8.360 nan 0.000 0.510 73 N N 0.101 118.852 118.700 0.086 0.000 3.111 73 N HA 0.028 4.768 4.740 0.000 0.000 0.200 73 N C -2.350 173.224 175.510 0.107 0.000 1.464 73 N CA -0.772 52.337 53.050 0.099 0.000 0.758 73 N CB 1.033 39.597 38.487 0.129 0.000 1.548 73 N HN -0.223 nan 8.380 nan 0.000 0.595 74 P HA -0.221 nan 4.420 nan 0.000 0.217 74 P C 1.271 178.563 177.300 -0.014 0.000 1.148 74 P CA 1.094 64.210 63.100 0.026 0.000 0.828 74 P CB 0.622 32.332 31.700 0.016 0.000 0.783 75 K N 0.379 120.778 120.400 -0.003 0.000 2.032 75 K HA -0.149 4.171 4.320 0.000 0.000 0.209 75 K C 2.186 178.747 176.600 -0.065 0.000 1.048 75 K CA 1.616 57.889 56.287 -0.022 0.000 0.927 75 K CB -0.581 31.919 32.500 -0.001 0.000 0.712 75 K HN -0.029 nan 8.250 nan 0.000 0.441 76 A N 0.875 123.665 122.820 -0.050 0.000 1.877 76 A HA -0.092 4.228 4.320 0.000 0.000 0.216 76 A C 2.413 179.633 177.584 -0.606 0.000 1.186 76 A CA 1.970 53.922 52.037 -0.142 0.000 0.620 76 A CB -1.324 17.774 19.000 0.163 0.000 0.822 76 A HN 0.573 nan 8.150 nan 0.000 0.443 77 G N -0.468 107.926 108.800 -0.676 0.000 2.448 77 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 77 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 77 G C 1.078 175.757 174.900 -0.367 0.000 1.127 77 G CA 1.198 45.772 45.100 -0.876 0.000 0.766 77 G HN 0.494 nan 8.290 nan 0.000 0.552 78 D N 0.558 120.842 120.400 -0.193 0.000 2.183 78 D HA -0.026 4.614 4.640 0.000 0.000 0.203 78 D C 2.389 178.656 176.300 -0.055 0.000 0.969 78 D CA 0.669 54.622 54.000 -0.078 0.000 0.842 78 D CB -0.071 40.700 40.800 -0.048 0.000 0.957 78 D HN 0.470 nan 8.370 nan 0.000 0.484 79 E N 0.126 120.272 120.200 -0.090 0.000 2.072 79 E HA -0.126 4.224 4.350 0.000 0.000 0.190 79 E C 1.947 178.534 176.600 -0.022 0.000 0.982 79 E CA 0.335 56.703 56.400 -0.052 0.000 0.803 79 E CB -0.224 29.445 29.700 -0.052 0.000 0.755 79 E HN 0.233 nan 8.360 nan 0.000 0.453 80 F N 2.026 121.805 119.950 -0.285 0.000 2.069 80 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 80 F C 2.044 177.763 175.800 -0.136 0.000 1.113 80 F CA 1.253 59.110 58.000 -0.237 0.000 1.214 80 F CB -0.559 38.164 39.000 -0.461 0.000 0.978 80 F HN -0.227 nan 8.300 nan 0.000 0.474 81 V N 1.035 121.147 119.914 0.329 0.000 2.295 81 V HA -0.267 3.853 4.120 0.000 0.000 0.246 81 V C 2.885 178.972 176.094 -0.011 0.000 1.049 81 V CA 1.914 64.312 62.300 0.164 0.000 1.024 81 V CB -1.761 30.167 31.823 0.175 0.000 0.648 81 V HN 0.544 nan 8.190 nan 0.000 0.447 82 A N -0.179 122.636 122.820 -0.009 0.000 1.902 82 A HA -0.275 4.045 4.320 0.000 0.000 0.217 82 A C 2.358 179.911 177.584 -0.051 0.000 1.181 82 A CA 2.256 54.277 52.037 -0.026 0.000 0.623 82 A CB -0.501 18.488 19.000 -0.019 0.000 0.818 82 A HN 0.539 nan 8.150 nan 0.000 0.443 83 K N -0.951 119.404 120.400 -0.074 0.000 2.026 83 K HA -0.131 4.189 4.320 0.000 0.000 0.208 83 K C 1.977 178.507 176.600 -0.116 0.000 1.048 83 K CA 1.867 58.102 56.287 -0.087 0.000 0.929 83 K CB -0.321 32.123 32.500 -0.092 0.000 0.713 83 K HN 0.436 nan 8.250 nan 0.000 0.439 84 T N 1.603 116.041 114.554 -0.193 0.000 2.777 84 T HA -0.114 4.236 4.350 0.000 0.000 0.266 84 T C 1.652 176.285 174.700 -0.111 0.000 1.040 84 T CA 0.937 62.918 62.100 -0.199 0.000 1.141 84 T CB -0.107 68.553 68.868 -0.345 0.000 0.868 84 T HN 0.099 nan 8.240 nan 0.000 0.444 85 L N 1.817 122.987 121.223 -0.087 0.000 2.201 85 L HA -0.014 4.326 4.340 0.000 0.000 0.212 85 L C 2.603 179.452 176.870 -0.035 0.000 1.105 85 L CA 1.379 56.190 54.840 -0.048 0.000 0.775 85 L CB -0.625 41.416 42.059 -0.030 0.000 0.913 85 L HN 0.327 nan 8.230 nan 0.000 0.440 86 S N -2.439 113.239 115.700 -0.037 0.000 2.428 86 S HA -0.117 4.353 4.470 0.000 0.000 0.230 86 S C 1.619 176.210 174.600 -0.015 0.000 1.014 86 S CA 0.955 59.142 58.200 -0.023 0.000 0.957 86 S CB -1.097 62.090 63.200 -0.022 0.000 0.784 86 S HN 0.569 nan 8.310 nan 0.000 0.499 87 T N -0.011 114.530 114.554 -0.021 0.000 3.366 87 T HA 0.459 4.809 4.350 0.000 0.000 0.249 87 T C 0.206 174.904 174.700 -0.003 0.000 1.028 87 T CA -0.396 61.701 62.100 -0.005 0.000 0.938 87 T CB -0.905 67.959 68.868 -0.006 0.000 1.046 87 T HN 0.451 nan 8.240 nan 0.000 0.587 88 I N 1.885 122.449 120.570 -0.010 0.000 2.537 88 I HA 0.536 4.707 4.170 0.000 0.000 0.276 88 I C 0.503 176.617 176.117 -0.005 0.000 1.063 88 I CA -1.058 60.233 61.300 -0.014 0.000 1.144 88 I CB 0.961 38.946 38.000 -0.025 0.000 1.252 88 I HN 0.260 nan 8.210 nan 0.000 0.480 89 A N 4.183 127.008 122.820 0.008 0.000 2.272 89 A HA 0.833 5.153 4.320 0.000 0.000 0.275 89 A C 0.241 177.827 177.584 0.003 0.000 1.096 89 A CA -0.210 51.836 52.037 0.015 0.000 0.822 89 A CB 0.675 19.699 19.000 0.041 0.000 1.088 89 A HN 0.625 nan 8.150 nan 0.000 0.495 90 T N -1.685 112.871 114.554 0.003 0.000 2.916 90 T HA 0.727 5.077 4.350 0.000 0.000 0.298 90 T C -0.613 174.085 174.700 -0.003 0.000 1.031 90 T CA -0.505 61.592 62.100 -0.006 0.000 0.993 90 T CB 1.348 70.209 68.868 -0.012 0.000 1.045 90 T HN 0.651 nan 8.240 nan 0.000 0.454 91 S N 0.872 116.567 115.700 -0.008 0.000 2.546 91 S HA 0.549 5.019 4.470 0.000 0.000 0.274 91 S C 1.092 175.680 174.600 -0.020 0.000 1.121 91 S CA -0.669 57.527 58.200 -0.008 0.000 0.887 91 S CB 2.026 65.227 63.200 0.001 0.000 1.094 91 S HN 0.991 nan 8.310 nan 0.000 0.474 92 T N -2.182 112.360 114.554 -0.020 0.000 3.065 92 T HA 0.150 4.500 4.350 0.000 0.000 0.252 92 T C -0.012 174.668 174.700 -0.033 0.000 1.099 92 T CA 0.413 62.496 62.100 -0.027 0.000 1.063 92 T CB -0.155 68.700 68.868 -0.023 0.000 0.948 92 T HN 0.466 nan 8.240 nan 0.000 0.506 93 D N 0.422 120.805 120.400 -0.029 0.000 2.469 93 D HA 0.657 5.298 4.640 0.000 0.000 0.251 93 D C 0.970 177.249 176.300 -0.034 0.000 1.173 93 D CA -0.422 53.557 54.000 -0.035 0.000 0.882 93 D CB 1.434 42.218 40.800 -0.026 0.000 1.129 93 D HN 0.048 nan 8.370 nan 0.000 0.549 94 A N 3.552 126.338 122.820 -0.056 0.000 1.978 94 A HA -0.032 4.288 4.320 0.000 0.000 0.220 94 A C 2.090 179.655 177.584 -0.031 0.000 1.170 94 A CA 1.791 53.794 52.037 -0.058 0.000 0.636 94 A CB -0.575 18.354 19.000 -0.119 0.000 0.810 94 A HN 0.656 nan 8.150 nan 0.000 0.448 95 A N 0.332 123.132 122.820 -0.033 0.000 2.131 95 A HA -0.073 4.247 4.320 0.000 0.000 0.220 95 A C 2.293 179.887 177.584 0.017 0.000 1.158 95 A CA 2.034 54.069 52.037 -0.003 0.000 0.665 95 A CB -0.810 18.185 19.000 -0.009 0.000 0.795 95 A HN 1.043 nan 8.150 nan 0.000 0.460 96 S N -0.974 114.732 115.700 0.010 0.000 2.562 96 S HA 0.091 4.561 4.470 0.000 0.000 0.221 96 S C 1.216 175.838 174.600 0.037 0.000 0.975 96 S CA 0.916 59.126 58.200 0.016 0.000 0.918 96 S CB -0.191 63.013 63.200 0.006 0.000 0.772 96 S HN 1.137 nan 8.310 nan 0.000 0.531 97 V N -1.485 118.459 119.914 0.051 0.000 3.497 97 V HA 0.329 4.449 4.120 0.000 0.000 0.272 97 V C 1.736 177.889 176.094 0.098 0.000 1.474 97 V CA 0.317 62.660 62.300 0.073 0.000 1.025 97 V CB -0.194 31.687 31.823 0.097 0.000 0.820 97 V HN 0.373 nan 8.190 nan 0.000 0.437 98 V N -1.537 118.438 119.914 0.101 0.000 3.078 98 V HA -0.100 4.020 4.120 0.000 0.000 0.265 98 V C 2.387 178.566 176.094 0.142 0.000 1.122 98 V CA 2.328 64.702 62.300 0.124 0.000 1.141 98 V CB -1.812 30.082 31.823 0.118 0.000 0.735 98 V HN 0.694 nan 8.190 nan 0.000 0.498 99 H N 2.317 121.415 119.070 0.047 0.000 2.521 99 H HA 0.017 4.573 4.556 -0.000 0.000 0.286 99 H C 1.821 177.172 175.328 0.039 0.000 1.034 99 H CA 1.339 57.412 56.048 0.043 0.000 1.278 99 H CB 0.007 29.788 29.762 0.031 0.000 1.386 99 H HN 0.746 nan 8.280 nan 0.000 0.567 100 S N -1.973 113.721 115.700 -0.010 0.000 2.855 100 S HA 0.169 4.639 4.470 0.000 0.000 0.249 100 S C 0.412 174.970 174.600 -0.069 0.000 1.033 100 S CA -0.360 57.796 58.200 -0.073 0.000 1.038 100 S CB 0.242 63.382 63.200 -0.099 0.000 0.960 100 S HN 0.190 nan 8.310 nan 0.000 0.548 101 T N 0.804 115.385 114.554 0.046 0.000 2.944 101 T HA 0.396 4.746 4.350 0.000 0.000 0.284 101 T C -0.007 174.749 174.700 0.093 0.000 1.010 101 T CA -0.398 61.846 62.100 0.241 0.000 1.025 101 T CB 1.174 70.237 68.868 0.325 0.000 1.079 101 T HN 0.112 nan 8.240 nan 0.000 0.516 102 D N 0.927 121.404 120.400 0.128 0.000 2.388 102 D HA 0.206 4.846 4.640 0.000 0.000 0.208 102 D C -0.072 176.182 176.300 -0.078 0.000 1.035 102 D CA 0.242 54.260 54.000 0.031 0.000 0.875 102 D CB 0.632 41.513 40.800 0.136 0.000 0.984 102 D HN 0.233 nan 8.370 nan 0.000 0.508 103 L N 0.584 121.763 121.223 -0.073 0.000 2.513 103 L HA 0.366 4.706 4.340 0.000 0.000 0.261 103 L C -1.815 175.020 176.870 -0.059 0.000 0.945 103 L CA -0.732 54.037 54.840 -0.118 0.000 0.848 103 L CB 2.467 44.316 42.059 -0.349 0.000 1.334 103 L HN -0.347 nan 8.230 nan 0.000 0.407 104 V N 5.180 125.113 119.914 0.032 0.000 2.384 104 V HA 0.590 4.710 4.120 0.000 0.000 0.287 104 V C -0.643 175.458 176.094 0.013 0.000 1.020 104 V CA -0.600 61.702 62.300 0.003 0.000 0.850 104 V CB 1.823 33.618 31.823 -0.046 0.000 0.987 104 V HN 0.524 nan 8.190 nan 0.000 0.436 105 V N 4.701 124.609 119.914 -0.009 0.000 2.350 105 V HA 0.410 4.530 4.120 0.000 0.000 0.285 105 V C 0.079 176.197 176.094 0.041 0.000 1.014 105 V CA -0.566 61.767 62.300 0.054 0.000 0.831 105 V CB 1.601 33.469 31.823 0.075 0.000 1.000 105 V HN 0.875 nan 8.190 nan 0.000 0.433 106 E N 4.541 124.812 120.200 0.118 0.000 2.227 106 E HA 0.639 4.989 4.350 0.000 0.000 0.282 106 E C -0.397 176.263 176.600 0.100 0.000 1.015 106 E CA -0.489 55.953 56.400 0.069 0.000 0.823 106 E CB 1.933 31.704 29.700 0.119 0.000 1.081 106 E HN 0.710 nan 8.360 nan 0.000 0.396 107 A N 6.596 129.437 122.820 0.034 0.000 3.365 107 A HA 0.299 4.619 4.320 0.000 0.000 0.258 107 A C 0.007 177.594 177.584 0.005 0.000 0.964 107 A CA -0.571 51.491 52.037 0.041 0.000 0.988 107 A CB -0.602 18.407 19.000 0.015 0.000 1.193 107 A HN 0.613 nan 8.150 nan 0.000 0.508 108 I N -2.763 117.811 120.570 0.007 0.000 3.501 108 I HA 0.735 4.905 4.170 0.000 0.000 0.297 108 I C 0.651 176.762 176.117 -0.010 0.000 1.199 108 I CA -1.246 60.043 61.300 -0.019 0.000 0.987 108 I CB 1.002 38.979 38.000 -0.039 0.000 1.365 108 I HN -0.034 nan 8.210 nan 0.000 0.574 109 V N 1.971 121.867 119.914 -0.029 0.000 2.872 109 V HA -0.141 3.979 4.120 0.000 0.000 0.302 109 V C 0.670 176.754 176.094 -0.017 0.000 1.166 109 V CA 0.472 62.745 62.300 -0.044 0.000 1.298 109 V CB 0.110 31.903 31.823 -0.051 0.000 0.894 109 V HN 0.883 nan 8.190 nan 0.000 0.509 110 E N 5.893 126.065 120.200 -0.046 0.000 1.999 110 E HA 0.153 4.503 4.350 0.000 0.000 0.296 110 E C -0.214 176.436 176.600 0.083 0.000 1.187 110 E CA 0.324 56.738 56.400 0.024 0.000 1.229 110 E CB -0.462 29.228 29.700 -0.017 0.000 1.131 110 E HN 0.672 nan 8.360 nan 0.000 0.478 111 N N 3.663 122.409 118.700 0.077 0.000 2.454 111 N HA 0.036 4.776 4.740 0.000 0.000 0.291 111 N C 0.240 175.799 175.510 0.082 0.000 1.079 111 N CA -0.415 52.684 53.050 0.083 0.000 0.893 111 N CB 1.167 39.681 38.487 0.045 0.000 1.512 111 N HN 0.303 nan 8.380 nan 0.000 0.497 112 L N 5.333 126.605 121.223 0.081 0.000 1.989 112 L HA -0.077 4.263 4.340 0.000 0.000 0.211 112 L C 2.370 179.280 176.870 0.066 0.000 1.071 112 L CA 2.052 56.936 54.840 0.073 0.000 0.749 112 L CB -0.566 41.524 42.059 0.051 0.000 0.890 112 L HN 0.728 nan 8.230 nan 0.000 0.431 113 K N -1.063 119.367 120.400 0.050 0.000 2.044 113 K HA -0.186 4.134 4.320 0.000 0.000 0.210 113 K C 1.895 178.521 176.600 0.044 0.000 1.049 113 K CA 2.237 58.549 56.287 0.041 0.000 0.927 113 K CB -0.248 32.269 32.500 0.029 0.000 0.713 113 K HN 0.300 nan 8.250 nan 0.000 0.443 114 V N 1.598 121.536 119.914 0.039 0.000 2.287 114 V HA -0.277 3.843 4.120 0.000 0.000 0.248 114 V C 2.260 178.377 176.094 0.039 0.000 1.053 114 V CA 2.059 64.375 62.300 0.026 0.000 1.027 114 V CB -0.461 31.370 31.823 0.013 0.000 0.646 114 V HN 0.378 nan 8.190 nan 0.000 0.447 115 K N 0.095 120.544 120.400 0.082 0.000 2.032 115 K HA -0.200 4.120 4.320 0.000 0.000 0.209 115 K C 2.080 178.818 176.600 0.229 0.000 1.048 115 K CA 1.890 58.272 56.287 0.159 0.000 0.927 115 K CB -0.359 32.286 32.500 0.241 0.000 0.712 115 K HN 0.393 nan 8.250 nan 0.000 0.441 116 N N 0.986 119.791 118.700 0.175 0.000 2.104 116 N HA -0.197 4.543 4.740 0.000 0.000 0.190 116 N C 1.628 177.216 175.510 0.131 0.000 1.024 116 N CA 1.179 54.324 53.050 0.158 0.000 0.853 116 N CB -0.116 38.419 38.487 0.081 0.000 1.008 116 N HN 0.299 nan 8.380 nan 0.000 0.424 117 E N -0.011 120.235 120.200 0.076 0.000 2.110 117 E HA -0.159 4.191 4.350 0.000 0.000 0.193 117 E C 1.862 178.476 176.600 0.023 0.000 0.988 117 E CA 0.577 57.004 56.400 0.044 0.000 0.804 117 E CB -0.079 29.633 29.700 0.020 0.000 0.745 117 E HN 0.203 nan 8.360 nan 0.000 0.458 118 L N 0.170 121.383 121.223 -0.016 0.000 1.976 118 L HA -0.148 4.192 4.340 0.000 0.000 0.209 118 L C 2.048 178.818 176.870 -0.167 0.000 1.071 118 L CA 1.838 56.590 54.840 -0.146 0.000 0.746 118 L CB -0.714 41.175 42.059 -0.282 0.000 0.890 118 L HN 0.133 nan 8.230 nan 0.000 0.432 119 F N 0.192 120.139 119.950 -0.005 0.000 2.293 119 F HA -0.125 4.402 4.527 0.000 0.000 0.300 119 F C 2.530 178.396 175.800 0.110 0.000 1.086 119 F CA 1.604 59.617 58.000 0.021 0.000 1.375 119 F CB -0.586 38.523 39.000 0.180 0.000 1.045 119 F HN 0.157 nan 8.300 nan 0.000 0.516 120 K N 0.649 121.196 120.400 0.245 0.000 2.057 120 K HA -0.218 4.102 4.320 0.000 0.000 0.207 120 K C 2.398 179.086 176.600 0.146 0.000 1.049 120 K CA 1.466 57.860 56.287 0.178 0.000 0.931 120 K CB -0.070 32.495 32.500 0.109 0.000 0.714 120 K HN 0.172 nan 8.250 nan 0.000 0.440 121 R N 0.425 120.980 120.500 0.093 0.000 2.093 121 R HA 0.023 4.364 4.340 0.000 0.000 0.224 121 R C 2.241 178.588 176.300 0.077 0.000 1.101 121 R CA 0.728 56.865 56.100 0.062 0.000 0.979 121 R CB -0.088 30.220 30.300 0.014 0.000 0.877 121 R HN 0.191 nan 8.270 nan 0.000 0.441 122 L N 0.868 122.122 121.223 0.052 0.000 2.201 122 L HA -0.144 4.196 4.340 0.000 0.000 0.212 122 L C 1.957 179.018 176.870 0.318 0.000 1.105 122 L CA 1.138 56.012 54.840 0.058 0.000 0.775 122 L CB -0.511 41.410 42.059 -0.230 0.000 0.913 122 L HN 0.277 nan 8.230 nan 0.000 0.440 123 D N 0.785 121.451 120.400 0.443 0.000 2.190 123 D HA -0.206 4.434 4.640 0.000 0.000 0.200 123 D C 1.993 178.449 176.300 0.260 0.000 0.992 123 D CA 1.360 55.653 54.000 0.488 0.000 0.854 123 D CB 0.157 41.188 40.800 0.386 0.000 0.936 123 D HN 0.230 nan 8.370 nan 0.000 0.462 124 K N -0.838 119.676 120.400 0.190 0.000 2.296 124 K HA 0.027 4.347 4.320 0.000 0.000 0.200 124 K C 1.911 178.588 176.600 0.128 0.000 1.048 124 K CA 0.503 56.865 56.287 0.126 0.000 0.966 124 K CB 0.334 32.885 32.500 0.085 0.000 0.754 124 K HN -0.026 nan 8.250 nan 0.000 0.466 125 R N 0.779 121.376 120.500 0.162 0.000 2.103 125 R HA 0.211 4.551 4.340 0.000 0.000 0.212 125 R C 0.452 176.923 176.300 0.286 0.000 1.107 125 R CA 0.466 56.670 56.100 0.173 0.000 1.025 125 R CB -0.536 29.839 30.300 0.124 0.000 0.929 125 R HN 0.068 nan 8.270 nan 0.000 0.456 126 A N 1.615 124.601 122.820 0.277 0.000 2.587 126 A HA 0.361 4.681 4.320 0.000 0.000 0.233 126 A C 0.523 178.174 177.584 0.112 0.000 1.049 126 A CA 0.384 52.562 52.037 0.234 0.000 0.754 126 A CB -0.331 18.906 19.000 0.395 0.000 0.977 126 A HN 0.440 nan 8.150 nan 0.000 0.509 127 A N 0.974 123.769 122.820 -0.041 0.000 2.409 127 A HA 0.242 4.562 4.320 0.000 0.000 0.246 127 A C 1.297 178.836 177.584 -0.075 0.000 1.099 127 A CA 0.601 52.570 52.037 -0.114 0.000 0.789 127 A CB -0.042 18.892 19.000 -0.110 0.000 1.053 127 A HN 1.038 nan 8.150 nan 0.000 0.503 128 E N -0.346 119.857 120.200 0.006 0.000 2.110 128 E HA -0.243 4.107 4.350 0.000 0.000 0.193 128 E C 1.530 178.114 176.600 -0.027 0.000 0.988 128 E CA 1.479 57.877 56.400 -0.003 0.000 0.804 128 E CB -0.230 29.490 29.700 0.034 0.000 0.745 128 E HN 0.910 nan 8.360 nan 0.000 0.458 129 H N -0.389 118.641 119.070 -0.067 0.000 2.547 129 H HA 0.065 4.621 4.556 0.000 0.000 0.272 129 H C 0.189 175.471 175.328 -0.076 0.000 0.989 129 H CA 0.773 56.783 56.048 -0.064 0.000 1.214 129 H CB -0.788 28.946 29.762 -0.047 0.000 1.389 129 H HN -0.136 nan 8.280 nan 0.000 0.577 130 T N 2.979 117.140 114.554 -0.654 0.000 2.908 130 T HA 0.186 4.537 4.350 0.000 0.000 0.301 130 T C 0.694 175.201 174.700 -0.321 0.000 1.019 130 T CA 0.144 61.960 62.100 -0.473 0.000 1.152 130 T CB 0.699 69.411 68.868 -0.260 0.000 0.966 130 T HN 0.209 nan 8.240 nan 0.000 0.540 131 I N 3.538 124.000 120.570 -0.180 0.000 2.392 131 I HA 0.371 4.541 4.170 0.000 0.000 0.295 131 I C -0.458 175.699 176.117 0.066 0.000 0.985 131 I CA -0.757 60.458 61.300 -0.142 0.000 1.221 131 I CB 0.999 38.933 38.000 -0.110 0.000 1.366 131 I HN 0.402 nan 8.210 nan 0.000 0.467 132 F N 4.339 124.129 119.950 -0.267 0.000 2.436 132 F HA 0.700 5.227 4.527 0.000 0.000 0.340 132 F C 0.402 175.694 175.800 -0.846 0.000 1.113 132 F CA -1.428 56.314 58.000 -0.429 0.000 1.022 132 F CB 1.555 40.261 39.000 -0.490 0.000 1.128 132 F HN 0.378 nan 8.300 nan 0.000 0.466 133 A N 1.869 124.498 122.820 -0.318 0.000 2.414 133 A HA 0.664 4.984 4.320 0.000 0.000 0.306 133 A C -0.825 176.716 177.584 -0.071 0.000 1.054 133 A CA -0.676 51.182 52.037 -0.300 0.000 0.724 133 A CB 1.823 20.773 19.000 -0.083 0.000 1.267 133 A HN 0.588 nan 8.150 nan 0.000 0.418 134 S N 0.428 116.119 115.700 -0.015 0.000 2.472 134 S HA 0.380 4.851 4.470 0.000 0.000 0.303 134 S C 0.364 175.097 174.600 0.221 0.000 1.099 134 S CA -0.517 57.802 58.200 0.199 0.000 1.077 134 S CB 0.972 64.340 63.200 0.280 0.000 1.031 134 S HN 0.777 nan 8.310 nan 0.000 0.487 135 N N 2.979 121.838 118.700 0.264 0.000 2.314 135 N HA 0.061 4.801 4.740 0.000 0.000 0.200 135 N C 0.425 176.144 175.510 0.349 0.000 1.135 135 N CA 0.073 53.325 53.050 0.336 0.000 0.835 135 N CB 0.224 38.902 38.487 0.317 0.000 0.989 135 N HN 0.592 nan 8.380 nan 0.000 0.478 136 T N -1.182 113.533 114.554 0.267 0.000 2.946 136 T HA 0.011 4.361 4.350 0.000 0.000 0.312 136 T C 0.998 175.761 174.700 0.106 0.000 1.066 136 T CA 0.359 62.578 62.100 0.200 0.000 1.138 136 T CB 0.517 69.497 68.868 0.186 0.000 1.014 136 T HN 0.232 nan 8.240 nan 0.000 0.544 137 S N 1.892 117.604 115.700 0.020 0.000 2.502 137 S HA 0.076 4.546 4.470 0.000 0.000 0.228 137 S C 1.617 176.058 174.600 -0.264 0.000 1.061 137 S CA 0.383 58.473 58.200 -0.184 0.000 0.935 137 S CB 0.373 63.590 63.200 0.028 0.000 0.809 137 S HN 0.889 nan 8.310 nan 0.000 0.510 138 S N 0.850 116.488 115.700 -0.102 0.000 2.651 138 S HA 0.544 5.014 4.470 0.000 0.000 0.246 138 S C -0.169 174.389 174.600 -0.071 0.000 1.039 138 S CA -0.574 57.545 58.200 -0.135 0.000 1.013 138 S CB -0.300 62.779 63.200 -0.201 0.000 0.861 138 S HN 0.197 nan 8.310 nan 0.000 0.485 139 L N 0.887 122.099 121.223 -0.018 0.000 2.371 139 L HA 0.531 4.871 4.340 0.000 0.000 0.262 139 L C -0.377 176.537 176.870 0.073 0.000 1.006 139 L CA -1.024 53.837 54.840 0.034 0.000 0.818 139 L CB 1.751 43.856 42.059 0.077 0.000 1.354 139 L HN 0.065 nan 8.230 nan 0.000 0.415 140 Q N 2.191 122.029 119.800 0.063 0.000 2.286 140 Q HA 0.162 4.502 4.340 0.000 0.000 0.267 140 Q C 1.012 177.067 176.000 0.092 0.000 1.028 140 Q CA -0.103 55.750 55.803 0.083 0.000 0.901 140 Q CB 1.516 30.277 28.738 0.039 0.000 1.183 140 Q HN 0.512 nan 8.270 nan 0.000 0.392 141 I N 2.105 122.763 120.570 0.147 0.000 2.151 141 I HA -0.298 3.872 4.170 0.000 0.000 0.243 141 I C 1.904 178.015 176.117 -0.009 0.000 1.080 141 I CA 1.503 62.885 61.300 0.137 0.000 1.339 141 I CB -1.353 36.750 38.000 0.170 0.000 1.039 141 I HN 0.546 nan 8.210 nan 0.000 0.409 142 T N 0.910 115.454 114.554 -0.016 0.000 2.653 142 T HA -0.190 4.160 4.350 0.000 0.000 0.268 142 T C 2.119 176.738 174.700 -0.134 0.000 1.035 142 T CA 2.015 64.064 62.100 -0.085 0.000 1.154 142 T CB -0.374 68.471 68.868 -0.039 0.000 0.862 142 T HN 0.307 nan 8.240 nan 0.000 0.441 143 S N 1.002 116.655 115.700 -0.077 0.000 2.383 143 S HA -0.036 4.434 4.470 0.000 0.000 0.229 143 S C 2.021 176.550 174.600 -0.119 0.000 1.030 143 S CA 1.025 59.182 58.200 -0.071 0.000 1.002 143 S CB -0.429 62.757 63.200 -0.023 0.000 0.829 143 S HN 0.479 nan 8.310 nan 0.000 0.467 144 I N 1.305 121.774 120.570 -0.168 0.000 2.333 144 I HA -0.072 4.098 4.170 0.000 0.000 0.246 144 I C 2.700 178.434 176.117 -0.639 0.000 1.106 144 I CA 0.846 62.001 61.300 -0.242 0.000 1.411 144 I CB -0.550 37.385 38.000 -0.109 0.000 1.082 144 I HN 0.242 nan 8.210 nan 0.000 0.420 145 A N 1.273 123.484 122.820 -1.016 0.000 1.940 145 A HA -0.198 4.122 4.320 0.000 0.000 0.219 145 A C 1.883 179.151 177.584 -0.527 0.000 1.176 145 A CA 1.728 52.987 52.037 -1.295 0.000 0.631 145 A CB -0.684 17.788 19.000 -0.879 0.000 0.814 145 A HN 0.427 nan 8.150 nan 0.000 0.446 146 N N 0.264 118.778 118.700 -0.310 0.000 2.571 146 N HA 0.035 4.775 4.740 0.000 0.000 0.189 146 N C 1.303 176.752 175.510 -0.101 0.000 1.154 146 N CA 0.906 53.861 53.050 -0.158 0.000 0.907 146 N CB -0.195 38.228 38.487 -0.107 0.000 0.977 146 N HN 0.525 nan 8.380 nan 0.000 0.449 147 A N 0.087 122.840 122.820 -0.113 0.000 2.208 147 A HA 0.034 4.354 4.320 0.000 0.000 0.209 147 A C 1.299 178.906 177.584 0.038 0.000 1.161 147 A CA 0.556 52.585 52.037 -0.014 0.000 0.782 147 A CB -0.030 18.989 19.000 0.032 0.000 0.816 147 A HN 0.337 nan 8.150 nan 0.000 0.477 148 T N -4.256 110.302 114.554 0.007 0.000 2.888 148 T HA 0.475 4.825 4.350 0.000 0.000 0.288 148 T C 0.239 174.955 174.700 0.026 0.000 1.063 148 T CA 0.316 62.465 62.100 0.081 0.000 1.010 148 T CB 1.472 70.459 68.868 0.200 0.000 1.214 148 T HN 0.311 nan 8.240 nan 0.000 0.533 149 T N -1.742 112.836 114.554 0.040 0.000 3.293 149 T HA 0.360 4.710 4.350 0.000 0.000 0.276 149 T C 0.589 175.288 174.700 -0.002 0.000 1.003 149 T CA -0.674 61.433 62.100 0.012 0.000 0.916 149 T CB -0.369 68.509 68.868 0.018 0.000 1.134 149 T HN 0.725 nan 8.240 nan 0.000 0.530 150 R N 0.348 120.846 120.500 -0.003 0.000 2.659 150 R HA 0.236 4.577 4.340 0.000 0.000 0.418 150 R C 0.809 177.113 176.300 0.007 0.000 1.076 150 R CA -0.097 55.978 56.100 -0.040 0.000 1.093 150 R CB 0.145 30.360 30.300 -0.142 0.000 1.400 150 R HN 0.199 nan 8.270 nan 0.000 0.583 151 Q N 0.722 120.525 119.800 0.006 0.000 2.217 151 Q HA -0.225 4.115 4.340 0.000 0.000 0.209 151 Q C 1.341 177.373 176.000 0.052 0.000 0.988 151 Q CA 2.263 58.078 55.803 0.020 0.000 0.878 151 Q CB -0.019 28.699 28.738 -0.033 0.000 0.909 151 Q HN 0.524 nan 8.270 nan 0.000 0.424 152 D N -0.362 120.049 120.400 0.018 0.000 2.269 152 D HA -0.150 4.491 4.640 0.000 0.000 0.208 152 D C 0.797 177.107 176.300 0.016 0.000 0.963 152 D CA 0.752 54.761 54.000 0.015 0.000 0.864 152 D CB -0.014 40.786 40.800 -0.001 0.000 0.936 152 D HN 0.125 nan 8.370 nan 0.000 0.505 153 R N -0.914 119.582 120.500 -0.005 0.000 2.609 153 R HA 0.299 4.640 4.340 0.000 0.000 0.326 153 R C -0.968 175.307 176.300 -0.041 0.000 1.090 153 R CA -0.359 55.708 56.100 -0.055 0.000 1.072 153 R CB -0.135 30.071 30.300 -0.157 0.000 1.330 153 R HN 0.042 nan 8.270 nan 0.000 0.572 154 F N 0.101 120.003 119.950 -0.079 0.000 2.520 154 F HA 0.773 5.300 4.527 0.000 0.000 0.322 154 F C -0.382 175.394 175.800 -0.040 0.000 1.103 154 F CA -0.975 56.988 58.000 -0.062 0.000 0.926 154 F CB 1.497 40.442 39.000 -0.090 0.000 1.154 154 F HN 0.053 nan 8.300 nan 0.000 0.453 155 A N 2.543 125.348 122.820 -0.025 0.000 2.493 155 A HA 0.775 5.095 4.320 0.000 0.000 0.300 155 A C -1.218 176.366 177.584 -0.001 0.000 1.152 155 A CA -0.361 51.718 52.037 0.070 0.000 0.643 155 A CB 0.656 19.680 19.000 0.040 0.000 1.316 155 A HN 1.133 nan 8.150 nan 0.000 0.469 156 G N -0.943 107.856 108.800 -0.001 0.000 2.388 156 G HA2 0.627 4.588 3.960 0.000 0.000 0.330 156 G HA3 0.627 4.588 3.960 0.000 0.000 0.330 156 G C -1.588 173.275 174.900 -0.062 0.000 1.142 156 G CA -0.344 44.735 45.100 -0.035 0.000 0.908 156 G HN 1.176 nan 8.290 nan 0.000 0.473 157 L N 2.214 123.435 121.223 -0.003 0.000 2.492 157 L HA 0.352 4.692 4.340 0.000 0.000 0.258 157 L C -0.505 176.363 176.870 -0.003 0.000 1.028 157 L CA -0.694 54.117 54.840 -0.048 0.000 0.900 157 L CB 0.823 42.917 42.059 0.058 0.000 1.191 157 L HN 0.717 nan 8.230 nan 0.000 0.459 158 H N 4.075 123.024 119.070 -0.201 0.000 2.594 158 H HA 0.375 4.931 4.556 0.000 0.000 0.304 158 H C -0.995 174.193 175.328 -0.234 0.000 1.068 158 H CA -0.355 55.637 56.048 -0.093 0.000 1.308 158 H CB 0.665 30.441 29.762 0.023 0.000 1.409 158 H HN 0.431 nan 8.280 nan 0.000 0.460 159 F N 3.792 123.556 119.950 -0.311 0.000 2.461 159 F HA 0.380 4.907 4.527 0.000 0.000 0.337 159 F C -0.476 174.925 175.800 -0.665 0.000 1.079 159 F CA -0.655 57.202 58.000 -0.238 0.000 1.032 159 F CB 0.884 39.853 39.000 -0.052 0.000 1.327 159 F HN 0.375 nan 8.300 nan 0.000 0.491 160 F N 0.114 120.128 119.950 0.107 0.000 2.540 160 F HA 0.319 4.847 4.527 0.000 0.000 0.317 160 F C -0.224 175.619 175.800 0.072 0.000 1.104 160 F CA -1.206 56.816 58.000 0.035 0.000 0.913 160 F CB 1.415 40.433 39.000 0.029 0.000 1.170 160 F HN 0.280 nan 8.300 nan 0.000 0.450 161 N N 3.802 122.612 118.700 0.183 0.000 2.514 161 N HA 0.352 5.092 4.740 0.000 0.000 0.277 161 N C -2.583 173.038 175.510 0.185 0.000 1.126 161 N CA -1.255 51.871 53.050 0.127 0.000 0.978 161 N CB 0.662 39.174 38.487 0.042 0.000 1.106 161 N HN 0.298 nan 8.380 nan 0.000 0.461 162 P HA 0.085 nan 4.420 nan 0.000 0.281 162 P C 0.737 178.098 177.300 0.102 0.000 1.286 162 P CA -0.415 62.746 63.100 0.101 0.000 0.772 162 P CB 1.217 32.976 31.700 0.098 0.000 0.862 163 V N 5.453 125.410 119.914 0.072 0.000 2.277 163 V HA -0.227 3.893 4.120 0.000 0.000 0.253 163 V C -0.496 175.638 176.094 0.067 0.000 1.067 163 V CA 2.277 64.618 62.300 0.069 0.000 1.047 163 V CB -2.355 29.429 31.823 -0.064 0.000 0.649 163 V HN 0.537 nan 8.190 nan 0.000 0.447 164 P HA -0.035 nan 4.420 nan 0.000 0.223 164 P C 0.477 177.819 177.300 0.069 0.000 1.144 164 P CA 0.903 64.032 63.100 0.049 0.000 0.783 164 P CB 0.031 31.759 31.700 0.047 0.000 0.771 168 L N 2.296 123.519 121.223 -0.000 0.000 2.439 168 L HA 0.433 4.773 4.340 0.000 0.000 0.269 168 L C -0.381 176.542 176.870 0.088 0.000 1.179 168 L CA 0.013 54.837 54.840 -0.026 0.000 0.828 168 L CB 1.188 43.080 42.059 -0.279 0.000 1.106 168 L HN -0.079 nan 8.230 nan 0.000 0.467 169 V N 4.833 124.774 119.914 0.045 0.000 2.697 169 V HA 0.401 4.521 4.120 0.000 0.000 0.300 169 V C -0.969 175.112 176.094 -0.022 0.000 1.115 169 V CA -0.475 61.783 62.300 -0.070 0.000 0.912 169 V CB 1.989 33.580 31.823 -0.386 0.000 1.024 169 V HN 0.904 nan 8.190 nan 0.000 0.431 170 E N 4.890 125.132 120.200 0.068 0.000 2.130 170 E HA 0.449 4.799 4.350 0.000 0.000 0.284 170 E C -0.822 175.733 176.600 -0.076 0.000 1.018 170 E CA -0.461 55.975 56.400 0.059 0.000 0.817 170 E CB 2.004 31.823 29.700 0.199 0.000 1.078 170 E HN 0.563 nan 8.360 nan 0.000 0.396 171 V N 5.705 125.591 119.914 -0.047 0.000 2.334 171 V HA 0.137 4.257 4.120 0.000 0.000 0.267 171 V C -0.019 176.080 176.094 0.008 0.000 1.040 171 V CA -0.555 61.735 62.300 -0.016 0.000 0.866 171 V CB 0.246 32.085 31.823 0.025 0.000 1.019 171 V HN 0.577 nan 8.190 nan 0.000 0.468 172 I N 5.022 125.519 120.570 -0.122 0.000 2.315 172 I HA 0.383 4.553 4.170 0.000 0.000 0.291 172 I C 0.248 176.333 176.117 -0.052 0.000 1.006 172 I CA -0.356 60.829 61.300 -0.191 0.000 1.265 172 I CB 1.090 38.797 38.000 -0.488 0.000 1.387 172 I HN 0.576 nan 8.210 nan 0.000 0.475 173 K N 5.416 125.785 120.400 -0.052 0.000 2.240 173 K HA 0.383 4.703 4.320 0.000 0.000 0.271 173 K C 0.207 176.780 176.600 -0.044 0.000 1.018 173 K CA -0.388 55.867 56.287 -0.053 0.000 0.874 173 K CB 1.056 33.434 32.500 -0.203 0.000 1.098 173 K HN 0.798 nan 8.250 nan 0.000 0.458 174 T N 1.686 116.238 114.554 -0.004 0.000 2.847 174 T HA 0.408 4.758 4.350 0.000 0.000 0.279 174 T C -2.162 172.524 174.700 -0.024 0.000 0.984 174 T CA -1.605 60.494 62.100 -0.002 0.000 0.988 174 T CB 1.021 69.900 68.868 0.017 0.000 1.040 174 T HN 0.316 nan 8.240 nan 0.000 0.528 178 S N 1.638 117.356 115.700 0.030 0.000 2.632 178 S HA 0.380 4.850 4.470 0.000 0.000 0.267 178 S C 1.328 175.966 174.600 0.063 0.000 1.276 178 S CA -0.341 57.876 58.200 0.029 0.000 0.998 178 S CB 1.494 64.709 63.200 0.026 0.000 0.953 178 S HN 0.677 nan 8.310 nan 0.000 0.547 179 Q N 1.108 120.943 119.800 0.058 0.000 2.124 179 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 179 Q C 2.036 178.124 176.000 0.147 0.000 0.977 179 Q CA 1.991 57.860 55.803 0.110 0.000 0.850 179 Q CB -0.424 28.357 28.738 0.071 0.000 0.901 179 Q HN 0.860 nan 8.270 nan 0.000 0.429 180 K N -1.140 119.312 120.400 0.086 0.000 2.063 180 K HA -0.136 4.184 4.320 0.000 0.000 0.208 180 K C 1.848 178.489 176.600 0.068 0.000 1.048 180 K CA 1.752 58.079 56.287 0.066 0.000 0.928 180 K CB -0.197 32.327 32.500 0.041 0.000 0.713 180 K HN 0.244 nan 8.250 nan 0.000 0.442 181 T N 0.732 115.332 114.554 0.075 0.000 2.746 181 T HA -0.141 4.209 4.350 0.000 0.000 0.267 181 T C 1.350 176.110 174.700 0.099 0.000 1.039 181 T CA 1.332 63.469 62.100 0.062 0.000 1.142 181 T CB -0.350 68.549 68.868 0.051 0.000 0.866 181 T HN 0.277 nan 8.240 nan 0.000 0.444 182 F N 2.145 122.088 119.950 -0.012 0.000 2.075 182 F HA -0.083 4.444 4.527 0.000 0.000 0.297 182 F C 2.260 178.059 175.800 -0.003 0.000 1.113 182 F CA 1.448 59.441 58.000 -0.012 0.000 1.218 182 F CB -0.418 38.573 39.000 -0.015 0.000 0.984 182 F HN 0.187 nan 8.300 nan 0.000 0.472 183 E N -0.724 119.436 120.200 -0.067 0.000 2.077 183 E HA -0.225 4.125 4.350 0.000 0.000 0.193 183 E C 2.402 178.924 176.600 -0.131 0.000 0.989 183 E CA 1.345 57.644 56.400 -0.168 0.000 0.800 183 E CB -0.459 29.233 29.700 -0.013 0.000 0.746 183 E HN 0.369 nan 8.360 nan 0.000 0.452 184 S N 0.575 116.246 115.700 -0.048 0.000 2.368 184 S HA -0.114 4.356 4.470 0.000 0.000 0.225 184 S C 1.965 176.567 174.600 0.003 0.000 1.030 184 S CA 0.837 59.032 58.200 -0.008 0.000 0.999 184 S CB -0.107 63.097 63.200 0.007 0.000 0.844 184 S HN 0.167 nan 8.310 nan 0.000 0.459 185 L N 0.746 121.944 121.223 -0.042 0.000 2.156 185 L HA -0.016 4.324 4.340 0.000 0.000 0.208 185 L C 2.407 179.249 176.870 -0.047 0.000 1.095 185 L CA 0.664 55.505 54.840 0.002 0.000 0.770 185 L CB -0.472 41.569 42.059 -0.031 0.000 0.914 185 L HN 0.223 nan 8.230 nan 0.000 0.439 186 V N -0.166 119.602 119.914 -0.243 0.000 2.358 186 V HA -0.265 3.855 4.120 0.000 0.000 0.246 186 V C 2.107 178.122 176.094 -0.133 0.000 1.047 186 V CA 1.815 63.946 62.300 -0.283 0.000 1.035 186 V CB -0.466 31.070 31.823 -0.478 0.000 0.658 186 V HN 0.442 nan 8.190 nan 0.000 0.452 187 D N -0.352 120.006 120.400 -0.070 0.000 2.117 187 D HA -0.186 4.454 4.640 0.000 0.000 0.197 187 D C 1.938 178.281 176.300 0.072 0.000 0.987 187 D CA 1.316 55.316 54.000 -0.001 0.000 0.829 187 D CB -0.344 40.472 40.800 0.027 0.000 0.961 187 D HN 0.451 nan 8.370 nan 0.000 0.460 188 F N 2.157 122.090 119.950 -0.027 0.000 2.126 188 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 188 F C 2.382 178.177 175.800 -0.009 0.000 1.096 188 F CA 1.183 59.185 58.000 0.003 0.000 1.255 188 F CB -0.304 38.683 39.000 -0.022 0.000 0.997 188 F HN -0.184 nan 8.300 nan 0.000 0.479 189 S N 0.421 116.053 115.700 -0.113 0.000 2.359 189 S HA -0.225 4.245 4.470 0.000 0.000 0.224 189 S C 1.920 176.415 174.600 -0.174 0.000 1.035 189 S CA 1.718 59.798 58.200 -0.199 0.000 1.018 189 S CB -0.343 62.774 63.200 -0.138 0.000 0.876 189 S HN 0.419 nan 8.310 nan 0.000 0.448 190 K N 1.356 121.687 120.400 -0.115 0.000 2.097 190 K HA 0.065 4.385 4.320 0.000 0.000 0.205 190 K C 2.308 178.877 176.600 -0.051 0.000 1.050 190 K CA 1.050 57.294 56.287 -0.071 0.000 0.938 190 K CB -0.289 32.178 32.500 -0.055 0.000 0.718 190 K HN 0.331 nan 8.250 nan 0.000 0.442 191 A N 1.179 123.969 122.820 -0.049 0.000 2.070 191 A HA -0.087 4.234 4.320 0.000 0.000 0.220 191 A C 1.883 179.469 177.584 0.003 0.000 1.159 191 A CA 1.103 53.155 52.037 0.024 0.000 0.656 191 A CB -0.455 18.644 19.000 0.166 0.000 0.800 191 A HN 0.179 nan 8.150 nan 0.000 0.453 192 L N -1.551 119.568 121.223 -0.175 0.000 2.558 192 L HA 0.178 4.518 4.340 0.000 0.000 0.225 192 L C 1.647 178.487 176.870 -0.050 0.000 1.128 192 L CA 0.546 55.283 54.840 -0.171 0.000 0.868 192 L CB -0.209 41.651 42.059 -0.331 0.000 1.006 192 L HN 0.567 nan 8.230 nan 0.000 0.454 193 G N 0.002 108.785 108.800 -0.027 0.000 2.132 193 G HA2 -0.207 3.753 3.960 0.000 0.000 0.234 193 G HA3 -0.207 3.753 3.960 0.000 0.000 0.234 193 G C 0.246 175.161 174.900 0.025 0.000 0.989 193 G CA -0.074 45.032 45.100 0.011 0.000 0.676 193 G HN 0.155 nan 8.290 nan 0.000 0.522 194 K N -0.452 119.953 120.400 0.009 0.000 2.210 194 K HA 0.624 4.944 4.320 0.000 0.000 0.236 194 K C -0.607 176.030 176.600 0.061 0.000 1.016 194 K CA -0.940 55.372 56.287 0.042 0.000 0.913 194 K CB 0.932 33.453 32.500 0.035 0.000 1.141 194 K HN 0.276 nan 8.250 nan 0.000 0.462 195 H N 1.893 120.941 119.070 -0.036 0.000 2.718 195 H HA 0.284 4.840 4.556 0.000 0.000 0.295 195 H C -2.356 172.943 175.328 -0.050 0.000 1.051 195 H CA -1.748 54.276 56.048 -0.041 0.000 1.260 195 H CB 0.881 30.621 29.762 -0.037 0.000 1.403 195 H HN 0.203 nan 8.280 nan 0.000 0.488 196 P HA 0.135 nan 4.420 nan 0.000 0.284 196 P C -0.848 176.373 177.300 -0.132 0.000 1.253 196 P CA -0.403 62.602 63.100 -0.159 0.000 0.800 196 P CB 2.062 33.647 31.700 -0.192 0.000 0.961 197 V N -0.503 119.394 119.914 -0.028 0.000 3.001 197 V HA 0.737 4.857 4.120 0.000 0.000 0.314 197 V C -0.186 175.951 176.094 0.073 0.000 1.099 197 V CA -1.017 61.300 62.300 0.029 0.000 0.989 197 V CB 1.602 33.464 31.823 0.065 0.000 1.040 197 V HN 0.611 nan 8.190 nan 0.000 0.434 198 S N 1.320 117.088 115.700 0.114 0.000 2.509 198 S HA 0.787 5.257 4.470 0.000 0.000 0.297 198 S C -0.673 173.968 174.600 0.068 0.000 1.118 198 S CA -0.234 58.057 58.200 0.152 0.000 1.074 198 S CB 0.996 64.332 63.200 0.227 0.000 1.038 198 S HN 1.516 nan 8.310 nan 0.000 0.498 199 C N 4.520 123.836 119.300 0.026 0.000 3.170 199 C HA 0.582 5.042 4.460 0.000 0.000 0.319 199 C C -0.748 174.226 174.990 -0.027 0.000 1.260 199 C CA -0.767 58.259 59.018 0.014 0.000 1.374 199 C CB 1.146 28.919 27.740 0.055 0.000 1.739 199 C HN 1.069 nan 8.230 nan 0.000 0.479 200 K N 1.476 121.876 120.400 0.000 0.000 2.120 200 K HA 0.204 4.524 4.320 0.000 0.000 0.245 200 K C -0.266 176.362 176.600 0.047 0.000 1.024 200 K CA -0.196 56.087 56.287 -0.006 0.000 0.906 200 K CB 0.401 32.901 32.500 -0.001 0.000 1.051 200 K HN 0.665 nan 8.250 nan 0.000 0.491 201 D N 2.112 122.542 120.400 0.050 0.000 2.597 201 D HA -0.013 4.627 4.640 0.000 0.000 0.228 201 D C -0.817 175.583 176.300 0.167 0.000 1.120 201 D CA 0.037 54.117 54.000 0.133 0.000 1.083 201 D CB -0.541 40.312 40.800 0.087 0.000 1.116 201 D HN 0.458 nan 8.370 nan 0.000 0.487 202 T N -0.303 114.387 114.554 0.225 0.000 2.912 202 T HA 0.583 4.933 4.350 0.000 0.000 0.288 202 T C -2.669 172.087 174.700 0.093 0.000 1.030 202 T CA -2.114 60.058 62.100 0.120 0.000 1.020 202 T CB 1.921 70.826 68.868 0.063 0.000 1.056 202 T HN 0.012 nan 8.240 nan 0.000 0.480 203 P HA 0.194 nan 4.420 nan 0.000 0.260 203 P C 1.073 178.269 177.300 -0.172 0.000 1.185 203 P CA 1.003 64.037 63.100 -0.110 0.000 0.763 203 P CB 0.190 31.764 31.700 -0.210 0.000 0.776 204 G N 2.957 111.648 108.800 -0.181 0.000 2.253 204 G HA2 -0.330 3.630 3.960 0.000 0.000 0.251 204 G HA3 -0.330 3.630 3.960 0.000 0.000 0.251 204 G C 0.405 175.263 174.900 -0.069 0.000 0.998 204 G CA 0.125 45.192 45.100 -0.054 0.000 0.621 204 G HN 0.390 nan 8.290 nan 0.000 0.524 205 F N -1.530 118.465 119.950 0.074 0.000 2.192 205 F HA -0.291 4.236 4.527 0.000 0.000 0.317 205 F C 2.241 178.099 175.800 0.097 0.000 1.454 205 F CA 1.419 59.466 58.000 0.077 0.000 0.932 205 F CB -1.810 37.250 39.000 0.100 0.000 4.108 205 F HN 0.217 nan 8.300 nan 0.000 0.138 206 I N -1.383 119.425 120.570 0.396 0.000 3.098 206 I HA -0.051 4.119 4.170 0.000 0.000 0.241 206 I C 1.942 178.206 176.117 0.244 0.000 1.081 206 I CA 0.792 62.241 61.300 0.248 0.000 1.487 206 I CB -0.586 37.535 38.000 0.202 0.000 1.366 206 I HN 0.304 nan 8.210 nan 0.000 0.463 207 V N 1.971 122.080 119.914 0.325 0.000 2.219 207 V HA -0.320 3.800 4.120 0.000 0.000 0.248 207 V C 2.131 178.409 176.094 0.307 0.000 1.053 207 V CA 2.245 64.729 62.300 0.306 0.000 1.009 207 V CB -0.966 31.124 31.823 0.445 0.000 0.636 207 V HN 0.449 nan 8.190 nan 0.000 0.445 208 N N -0.133 118.788 118.700 0.368 0.000 2.289 208 N HA -0.169 4.571 4.740 0.000 0.000 0.184 208 N C 1.938 177.664 175.510 0.360 0.000 1.016 208 N CA 1.183 54.440 53.050 0.346 0.000 0.872 208 N CB -0.491 38.188 38.487 0.320 0.000 0.973 208 N HN 0.363 nan 8.380 nan 0.000 0.433 209 R N 1.126 121.765 120.500 0.231 0.000 2.115 209 R HA 0.091 4.431 4.340 0.000 0.000 0.230 209 R C 1.794 178.143 176.300 0.082 0.000 1.111 209 R CA 1.000 57.135 56.100 0.058 0.000 0.976 209 R CB -0.297 29.997 30.300 -0.010 0.000 0.870 209 R HN 0.234 nan 8.270 nan 0.000 0.445 210 L N -0.755 120.547 121.223 0.133 0.000 2.408 210 L HA 0.138 4.478 4.340 0.000 0.000 0.215 210 L C 1.725 178.702 176.870 0.179 0.000 1.081 210 L CA -0.041 54.870 54.840 0.119 0.000 0.840 210 L CB -0.212 41.894 42.059 0.079 0.000 1.002 210 L HN 0.171 nan 8.230 nan 0.000 0.468 211 L N -0.468 120.888 121.223 0.221 0.000 2.071 211 L HA 0.001 4.341 4.340 0.000 0.000 0.201 211 L C 2.311 179.365 176.870 0.306 0.000 1.076 211 L CA 1.535 56.541 54.840 0.278 0.000 0.755 211 L CB -0.334 41.864 42.059 0.232 0.000 0.915 211 L HN -0.139 nan 8.230 nan 0.000 0.445 212 V N 0.908 120.997 119.914 0.292 0.000 2.287 212 V HA -0.205 3.915 4.120 0.000 0.000 0.248 212 V C -0.095 176.155 176.094 0.260 0.000 1.053 212 V CA 2.421 64.877 62.300 0.261 0.000 1.027 212 V CB -1.869 30.148 31.823 0.323 0.000 0.646 212 V HN 0.367 nan 8.190 nan 0.000 0.447 213 P HA -0.189 nan 4.420 nan 0.000 0.218 213 P C 1.558 178.970 177.300 0.187 0.000 1.148 213 P CA 1.386 64.644 63.100 0.263 0.000 0.822 213 P CB -0.127 31.699 31.700 0.210 0.000 0.784 214 Y N 0.561 120.920 120.300 0.099 0.000 2.163 214 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 214 Y C 0.996 176.915 175.900 0.032 0.000 1.136 214 Y CA 0.656 58.797 58.100 0.067 0.000 1.147 214 Y CB -1.217 37.291 38.460 0.079 0.000 0.987 214 Y HN -0.236 nan 8.280 nan 0.000 0.509 218 A N 1.900 124.629 122.820 -0.151 0.000 1.883 218 A HA -0.118 4.202 4.320 0.000 0.000 0.217 218 A C 2.237 179.801 177.584 -0.034 0.000 1.186 218 A CA 1.801 53.723 52.037 -0.192 0.000 0.624 218 A CB -0.815 17.828 19.000 -0.596 0.000 0.822 218 A HN 0.208 nan 8.150 nan 0.000 0.444 219 I N -0.821 119.679 120.570 -0.117 0.000 2.208 219 I HA -0.295 3.875 4.170 0.000 0.000 0.245 219 I C 2.768 179.030 176.117 0.242 0.000 1.097 219 I CA 1.527 62.932 61.300 0.174 0.000 1.363 219 I CB -0.439 37.640 38.000 0.131 0.000 1.051 219 I HN 0.313 nan 8.210 nan 0.000 0.413 220 R N 0.294 120.868 120.500 0.123 0.000 2.096 220 R HA -0.168 4.172 4.340 0.000 0.000 0.235 220 R C 2.312 178.671 176.300 0.099 0.000 1.127 220 R CA 1.157 57.313 56.100 0.094 0.000 0.968 220 R CB -0.597 29.739 30.300 0.060 0.000 0.861 220 R HN 0.248 nan 8.270 nan 0.000 0.440 221 L N 0.440 121.739 121.223 0.126 0.000 2.046 221 L HA -0.216 4.124 4.340 0.000 0.000 0.208 221 L C 2.225 179.195 176.870 0.167 0.000 1.077 221 L CA 1.683 56.601 54.840 0.130 0.000 0.747 221 L CB -0.693 41.451 42.059 0.142 0.000 0.896 221 L HN 0.128 nan 8.230 nan 0.000 0.432 222 Y N 0.609 120.983 120.300 0.123 0.000 2.133 222 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 222 Y C 2.343 178.273 175.900 0.050 0.000 1.134 222 Y CA 2.037 60.186 58.100 0.081 0.000 1.133 222 Y CB -0.497 38.024 38.460 0.100 0.000 0.987 222 Y HN 0.371 nan 8.280 nan 0.000 0.502 223 E N 0.110 120.160 120.200 -0.249 0.000 2.160 223 E HA -0.262 4.089 4.350 0.000 0.000 0.195 223 E C 2.180 178.654 176.600 -0.211 0.000 0.991 223 E CA 1.182 57.376 56.400 -0.344 0.000 0.810 223 E CB -0.269 29.374 29.700 -0.094 0.000 0.742 223 E HN 0.399 nan 8.360 nan 0.000 0.466 224 R N 0.169 120.612 120.500 -0.095 0.000 2.316 224 R HA -0.059 4.281 4.340 0.000 0.000 0.202 224 R C 0.944 177.208 176.300 -0.059 0.000 1.029 224 R CA 0.727 56.797 56.100 -0.051 0.000 1.018 224 R CB -0.153 30.145 30.300 -0.003 0.000 0.888 224 R HN 0.261 nan 8.270 nan 0.000 0.471 225 G N 0.615 109.353 108.800 -0.104 0.000 2.198 225 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 225 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 225 G C 0.141 175.039 174.900 -0.003 0.000 1.025 225 G CA 0.566 45.623 45.100 -0.072 0.000 0.769 225 G HN 0.454 nan 8.290 nan 0.000 0.507 226 D N -0.054 120.362 120.400 0.027 0.000 2.289 226 D HA 0.391 5.031 4.640 0.000 0.000 0.207 226 D C 1.395 177.732 176.300 0.061 0.000 0.966 226 D CA 1.591 55.616 54.000 0.042 0.000 0.868 226 D CB 0.368 41.198 40.800 0.049 0.000 0.943 226 D HN 1.079 nan 8.370 nan 0.000 0.514 227 A N 0.056 122.933 122.820 0.095 0.000 2.608 227 A HA 0.491 4.811 4.320 0.000 0.000 0.292 227 A C -0.347 177.327 177.584 0.151 0.000 1.066 227 A CA -0.591 51.508 52.037 0.103 0.000 0.676 227 A CB 1.106 20.166 19.000 0.101 0.000 1.277 227 A HN 0.008 nan 8.150 nan 0.000 0.413 228 S N 0.298 116.056 115.700 0.096 0.000 2.632 228 S HA 0.355 4.825 4.470 0.000 0.000 0.267 228 S C 0.738 175.268 174.600 -0.116 0.000 1.276 228 S CA 0.137 58.367 58.200 0.051 0.000 0.998 228 S CB 0.846 64.056 63.200 0.016 0.000 0.953 228 S HN 0.704 nan 8.310 nan 0.000 0.547 229 K N 0.813 120.918 120.400 -0.491 0.000 2.026 229 K HA -0.114 4.206 4.320 0.000 0.000 0.208 229 K C 1.982 178.470 176.600 -0.187 0.000 1.048 229 K CA 1.707 57.470 56.287 -0.874 0.000 0.929 229 K CB -0.332 31.303 32.500 -1.441 0.000 0.713 229 K HN 0.601 nan 8.250 nan 0.000 0.439 230 E N 1.265 121.430 120.200 -0.057 0.000 2.058 230 E HA -0.195 4.155 4.350 0.000 0.000 0.194 230 E C 1.679 178.308 176.600 0.049 0.000 0.997 230 E CA 1.566 57.999 56.400 0.055 0.000 0.801 230 E CB -0.267 29.455 29.700 0.036 0.000 0.746 230 E HN 0.238 nan 8.360 nan 0.000 0.450 231 D N -0.244 120.177 120.400 0.034 0.000 2.149 231 D HA -0.048 4.592 4.640 0.000 0.000 0.201 231 D C 1.961 178.306 176.300 0.074 0.000 0.972 231 D CA 0.611 54.639 54.000 0.046 0.000 0.835 231 D CB -0.127 40.697 40.800 0.041 0.000 0.966 231 D HN 0.183 nan 8.370 nan 0.000 0.476 232 I N 1.005 121.641 120.570 0.110 0.000 2.226 232 I HA -0.239 3.931 4.170 0.000 0.000 0.245 232 I C 1.752 177.973 176.117 0.173 0.000 1.100 232 I CA 1.017 62.417 61.300 0.167 0.000 1.374 232 I CB -0.121 38.053 38.000 0.290 0.000 1.057 232 I HN -0.116 nan 8.210 nan 0.000 0.413 233 D N 0.507 121.028 120.400 0.202 0.000 2.097 233 D HA -0.136 4.504 4.640 0.000 0.000 0.195 233 D C 2.245 178.607 176.300 0.103 0.000 0.989 233 D CA 1.558 55.668 54.000 0.183 0.000 0.827 233 D CB -0.422 40.500 40.800 0.203 0.000 0.966 233 D HN 0.226 nan 8.370 nan 0.000 0.456 234 T N 1.180 115.777 114.554 0.071 0.000 2.708 234 T HA -0.041 4.309 4.350 0.000 0.000 0.266 234 T C 1.170 175.884 174.700 0.024 0.000 1.037 234 T CA 1.135 63.257 62.100 0.036 0.000 1.146 234 T CB -0.314 68.569 68.868 0.025 0.000 0.865 234 T HN 0.224 nan 8.240 nan 0.000 0.435 238 L N 0.813 122.018 121.223 -0.029 0.000 2.162 238 L HA 0.067 4.407 4.340 0.000 0.000 0.205 238 L C 2.208 179.046 176.870 -0.054 0.000 1.086 238 L CA 1.802 56.623 54.840 -0.031 0.000 0.778 238 L CB -0.271 41.777 42.059 -0.018 0.000 0.928 238 L HN 0.376 nan 8.230 nan 0.000 0.446 239 G N -0.731 108.021 108.800 -0.079 0.000 2.453 239 G HA2 0.008 3.968 3.960 0.000 0.000 0.215 239 G HA3 0.008 3.968 3.960 0.000 0.000 0.215 239 G C 1.441 176.251 174.900 -0.151 0.000 1.147 239 G CA 0.727 45.770 45.100 -0.095 0.000 0.802 239 G HN 0.411 nan 8.290 nan 0.000 0.535 240 A N -0.852 121.810 122.820 -0.263 0.000 2.382 240 A HA 0.517 4.837 4.320 0.000 0.000 0.228 240 A C 1.837 179.271 177.584 -0.250 0.000 1.217 240 A CA 1.160 52.953 52.037 -0.405 0.000 0.923 240 A CB -0.028 18.387 19.000 -0.976 0.000 0.979 240 A HN 1.480 nan 8.150 nan 0.000 0.515 241 G N -1.112 107.613 108.800 -0.125 0.000 2.160 241 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 241 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 241 G C -0.137 174.870 174.900 0.179 0.000 1.008 241 G CA 0.339 45.452 45.100 0.022 0.000 0.724 241 G HN 0.343 nan 8.290 nan 0.000 0.514 242 Y N 0.292 120.590 120.300 -0.003 0.000 2.346 242 Y HA 0.429 4.979 4.550 0.000 0.000 0.330 242 Y C -0.763 175.141 175.900 0.006 0.000 1.178 242 Y CA -2.712 55.390 58.100 0.004 0.000 1.331 242 Y CB -0.294 38.184 38.460 0.029 0.000 1.253 242 Y HN 0.065 nan 8.280 nan 0.000 0.529 246 P HA -0.131 nan 4.420 nan 0.000 0.216 246 P C 1.333 178.437 177.300 -0.327 0.000 1.153 246 P CA 1.380 64.353 63.100 -0.211 0.000 0.858 246 P CB 0.062 31.459 31.700 -0.506 0.000 0.789 247 F N 0.575 120.504 119.950 -0.035 0.000 2.367 247 F HA 0.002 4.529 4.527 0.000 0.000 0.298 247 F C 2.459 178.427 175.800 0.280 0.000 1.094 247 F CA 0.906 58.873 58.000 -0.055 0.000 1.409 247 F CB -0.796 38.067 39.000 -0.229 0.000 1.064 247 F HN -0.034 nan 8.300 nan 0.000 0.528 248 E N -0.010 120.453 120.200 0.440 0.000 2.112 248 E HA -0.149 4.201 4.350 0.000 0.000 0.190 248 E C 2.017 178.813 176.600 0.327 0.000 0.979 248 E CA 0.769 57.410 56.400 0.403 0.000 0.814 248 E CB -0.308 29.530 29.700 0.229 0.000 0.762 248 E HN 0.253 nan 8.360 nan 0.000 0.460 249 L N 1.189 122.549 121.223 0.228 0.000 2.093 249 L HA -0.096 4.244 4.340 0.000 0.000 0.208 249 L C 2.010 179.024 176.870 0.240 0.000 1.085 249 L CA 1.347 56.322 54.840 0.225 0.000 0.755 249 L CB -0.273 41.877 42.059 0.151 0.000 0.904 249 L HN 0.109 nan 8.230 nan 0.000 0.435 250 L N -0.624 120.704 121.223 0.174 0.000 1.989 250 L HA -0.259 4.081 4.340 0.000 0.000 0.211 250 L C 2.215 179.247 176.870 0.271 0.000 1.071 250 L CA 1.617 56.573 54.840 0.194 0.000 0.749 250 L CB -0.764 41.418 42.059 0.204 0.000 0.890 250 L HN 0.273 nan 8.230 nan 0.000 0.431 251 D N -1.314 119.307 120.400 0.369 0.000 2.178 251 D HA -0.228 4.412 4.640 0.000 0.000 0.201 251 D C 1.851 178.248 176.300 0.162 0.000 0.980 251 D CA 1.117 55.298 54.000 0.302 0.000 0.842 251 D CB -0.110 40.962 40.800 0.454 0.000 0.948 251 D HN 0.338 nan 8.370 nan 0.000 0.472 252 Y N 1.040 121.396 120.300 0.093 0.000 2.263 252 Y HA -0.131 4.419 4.550 0.000 0.000 0.292 252 Y C 2.029 177.953 175.900 0.040 0.000 1.130 252 Y CA 1.036 59.161 58.100 0.042 0.000 1.179 252 Y CB 0.028 38.532 38.460 0.073 0.000 0.998 252 Y HN -0.062 nan 8.280 nan 0.000 0.532 253 V N -2.332 117.594 119.914 0.020 0.000 3.354 253 V HA 0.495 4.615 4.120 0.000 0.000 0.258 253 V C 0.804 176.858 176.094 -0.067 0.000 1.159 253 V CA 0.586 62.848 62.300 -0.062 0.000 1.125 253 V CB -0.613 31.253 31.823 0.072 0.000 0.774 253 V HN 0.608 nan 8.190 nan 0.000 0.464 254 G N 0.195 108.982 108.800 -0.021 0.000 3.444 254 G HA2 -0.099 3.861 3.960 0.000 0.000 0.685 254 G HA3 -0.099 3.861 3.960 0.000 0.000 0.685 254 G C -0.322 174.565 174.900 -0.022 0.000 1.145 254 G CA -0.168 44.910 45.100 -0.036 0.000 0.973 254 G HN 0.276 nan 8.290 nan 0.000 0.525 255 L N 1.340 122.567 121.223 0.006 0.000 2.141 255 L HA 0.001 4.341 4.340 0.000 0.000 0.209 255 L C 2.753 179.562 176.870 -0.103 0.000 1.094 255 L CA 1.735 56.580 54.840 0.008 0.000 0.763 255 L CB -0.345 41.729 42.059 0.025 0.000 0.908 255 L HN 0.811 nan 8.230 nan 0.000 0.437 256 D N -1.130 119.094 120.400 -0.293 0.000 2.123 256 D HA -0.149 4.492 4.640 0.000 0.000 0.200 256 D C 1.845 177.996 176.300 -0.248 0.000 0.976 256 D CA 1.509 55.246 54.000 -0.439 0.000 0.831 256 D CB -0.621 39.533 40.800 -1.076 0.000 0.974 256 D HN 0.116 nan 8.370 nan 0.000 0.469 257 T N 0.522 114.944 114.554 -0.220 0.000 2.720 257 T HA -0.125 4.225 4.350 0.000 0.000 0.268 257 T C 2.008 176.681 174.700 -0.044 0.000 1.037 257 T CA 2.213 64.239 62.100 -0.124 0.000 1.144 257 T CB -0.552 68.251 68.868 -0.108 0.000 0.864 257 T HN 0.272 nan 8.240 nan 0.000 0.444 258 T N 1.512 116.033 114.554 -0.055 0.000 2.701 258 T HA -0.050 4.301 4.350 0.000 0.000 0.263 258 T C 1.977 176.626 174.700 -0.086 0.000 1.040 258 T CA 1.136 63.201 62.100 -0.058 0.000 1.147 258 T CB -0.197 68.668 68.868 -0.006 0.000 0.865 258 T HN 0.372 nan 8.240 nan 0.000 0.426 259 K N 0.060 120.429 120.400 -0.052 0.000 2.103 259 K HA -0.150 4.170 4.320 0.000 0.000 0.207 259 K C 2.101 178.659 176.600 -0.069 0.000 1.048 259 K CA 1.274 57.530 56.287 -0.051 0.000 0.930 259 K CB -0.341 32.141 32.500 -0.031 0.000 0.716 259 K HN 0.278 nan 8.250 nan 0.000 0.444 260 F N 1.863 121.690 119.950 -0.204 0.000 2.069 260 F HA -0.195 4.332 4.527 0.000 0.000 0.298 260 F C 1.887 177.508 175.800 -0.299 0.000 1.113 260 F CA 1.557 59.429 58.000 -0.214 0.000 1.214 260 F CB -0.323 38.555 39.000 -0.203 0.000 0.978 260 F HN -0.037 nan 8.300 nan 0.000 0.474 261 I N -0.557 119.791 120.570 -0.370 0.000 2.163 261 I HA -0.325 3.845 4.170 0.000 0.000 0.243 261 I C 2.244 177.711 176.117 -1.084 0.000 1.085 261 I CA 1.413 62.249 61.300 -0.774 0.000 1.347 261 I CB -0.669 36.903 38.000 -0.714 0.000 1.044 261 I HN 0.020 nan 8.210 nan 0.000 0.408 262 V N 0.564 120.058 119.914 -0.700 0.000 2.427 262 V HA -0.263 3.857 4.120 0.000 0.000 0.248 262 V C 2.069 178.013 176.094 -0.251 0.000 1.051 262 V CA 1.812 63.843 62.300 -0.449 0.000 1.048 262 V CB -0.704 31.039 31.823 -0.135 0.000 0.666 262 V HN 0.405 nan 8.190 nan 0.000 0.456 263 D N 0.860 121.117 120.400 -0.238 0.000 2.123 263 D HA -0.148 4.492 4.640 0.000 0.000 0.196 263 D C 2.203 178.410 176.300 -0.155 0.000 0.992 263 D CA 1.779 55.709 54.000 -0.117 0.000 0.833 263 D CB -0.488 40.233 40.800 -0.131 0.000 0.954 263 D HN 0.490 nan 8.370 nan 0.000 0.455 264 G N 0.702 109.274 108.800 -0.380 0.000 2.459 264 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 264 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 264 G C 1.357 176.186 174.900 -0.119 0.000 1.183 264 G CA 0.596 45.496 45.100 -0.333 0.000 0.776 264 G HN 0.216 nan 8.290 nan 0.000 0.552 265 W N 0.368 121.483 121.300 -0.308 0.000 2.358 265 W HA -0.022 4.638 4.660 0.000 0.000 0.303 265 W C 2.262 178.619 176.519 -0.270 0.000 1.208 265 W CA 0.872 57.951 57.345 -0.444 0.000 1.274 265 W CB -1.473 27.389 29.460 -0.997 0.000 1.138 265 W HN 0.462 nan 8.180 nan 0.000 0.515 266 H N 0.311 119.386 119.070 0.008 0.000 2.387 266 H HA -0.093 4.463 4.556 0.000 0.000 0.299 266 H C 1.165 176.526 175.328 0.054 0.000 1.099 266 H CA 1.911 58.020 56.048 0.102 0.000 1.315 266 H CB -0.173 29.638 29.762 0.082 0.000 1.380 266 H HN 0.138 nan 8.280 nan 0.000 0.513 270 A N 1.263 124.004 122.820 -0.132 0.000 2.076 270 A HA -0.148 4.172 4.320 0.000 0.000 0.220 270 A C 1.798 179.368 177.584 -0.022 0.000 1.160 270 A CA 1.307 53.182 52.037 -0.270 0.000 0.653 270 A CB -0.030 18.801 19.000 -0.281 0.000 0.801 270 A HN 0.369 nan 8.150 nan 0.000 0.455 271 E N -0.030 120.180 120.200 0.015 0.000 2.442 271 E HA 0.020 4.370 4.350 0.000 0.000 0.195 271 E C 0.397 177.031 176.600 0.056 0.000 1.030 271 E CA -0.191 56.235 56.400 0.042 0.000 0.869 271 E CB -0.100 29.611 29.700 0.018 0.000 0.857 271 E HN 0.516 nan 8.360 nan 0.000 0.505 272 N N 1.313 120.056 118.700 0.072 0.000 2.431 272 N HA -0.009 4.731 4.740 0.000 0.000 0.265 272 N C -1.739 173.784 175.510 0.022 0.000 1.184 272 N CA -1.369 51.693 53.050 0.021 0.000 0.943 272 N CB 1.138 39.621 38.487 -0.006 0.000 1.080 272 N HN -0.038 nan 8.380 nan 0.000 0.477 273 P HA -0.135 nan 4.420 nan 0.000 0.218 273 P C 1.349 178.626 177.300 -0.039 0.000 1.149 273 P CA 0.972 64.070 63.100 -0.003 0.000 0.817 273 P CB 0.370 32.065 31.700 -0.009 0.000 0.785 274 L N -0.886 120.243 121.223 -0.156 0.000 2.353 274 L HA -0.100 4.241 4.340 0.000 0.000 0.220 274 L C 1.918 178.707 176.870 -0.135 0.000 1.133 274 L CA 1.116 55.831 54.840 -0.209 0.000 0.798 274 L CB -1.000 40.836 42.059 -0.371 0.000 0.922 274 L HN 0.148 nan 8.230 nan 0.000 0.445 275 H N -1.565 117.594 119.070 0.147 0.000 2.592 275 H HA 0.232 4.788 4.556 0.000 0.000 0.279 275 H C 0.380 175.739 175.328 0.052 0.000 1.089 275 H CA -0.368 55.794 56.048 0.189 0.000 1.150 275 H CB 0.198 30.148 29.762 0.313 0.000 1.575 275 H HN 0.204 nan 8.280 nan 0.000 0.547 276 Q N 2.882 122.727 119.800 0.075 0.000 2.315 276 Q HA 0.079 4.420 4.340 0.000 0.000 0.289 276 Q C -1.911 174.006 176.000 -0.139 0.000 1.044 276 Q CA -1.264 54.478 55.803 -0.102 0.000 0.920 276 Q CB 0.641 29.367 28.738 -0.019 0.000 1.214 276 Q HN 0.307 nan 8.270 nan 0.000 0.392 277 P HA -0.029 nan 4.420 nan 0.000 0.269 277 P C -0.509 176.765 177.300 -0.044 0.000 1.209 277 P CA -0.060 62.953 63.100 -0.145 0.000 0.776 277 P CB 0.762 32.358 31.700 -0.173 0.000 0.876 278 S N 2.834 118.537 115.700 0.004 0.000 2.422 278 S HA 0.344 4.815 4.470 0.000 0.000 0.298 278 S C -1.633 173.000 174.600 0.054 0.000 1.118 278 S CA -1.834 56.398 58.200 0.053 0.000 1.083 278 S CB 0.486 63.752 63.200 0.110 0.000 0.971 278 S HN 0.172 nan 8.310 nan 0.000 0.478 279 P HA -0.083 nan 4.420 nan 0.000 0.215 279 P C 1.405 178.740 177.300 0.058 0.000 1.157 279 P CA 1.109 64.231 63.100 0.037 0.000 0.868 279 P CB 0.130 31.844 31.700 0.024 0.000 0.788 280 S N -0.660 115.100 115.700 0.101 0.000 2.368 280 S HA -0.138 4.332 4.470 0.000 0.000 0.225 280 S C 1.781 176.449 174.600 0.113 0.000 1.030 280 S CA 0.974 59.261 58.200 0.145 0.000 0.999 280 S CB -1.164 62.214 63.200 0.297 0.000 0.844 280 S HN 0.051 nan 8.310 nan 0.000 0.459 281 L N 2.907 124.224 121.223 0.158 0.000 2.017 281 L HA -0.066 4.274 4.340 0.000 0.000 0.208 281 L C 1.704 178.589 176.870 0.025 0.000 1.073 281 L CA 1.743 56.644 54.840 0.101 0.000 0.745 281 L CB -0.954 41.201 42.059 0.159 0.000 0.894 281 L HN 0.149 nan 8.230 nan 0.000 0.432 282 N N 0.071 118.791 118.700 0.034 0.000 2.120 282 N HA -0.238 4.502 4.740 0.000 0.000 0.188 282 N C 1.837 177.358 175.510 0.019 0.000 1.024 282 N CA 1.530 54.593 53.050 0.022 0.000 0.852 282 N CB -0.331 38.167 38.487 0.019 0.000 1.003 282 N HN 0.446 nan 8.380 nan 0.000 0.424 283 K N 1.136 121.545 120.400 0.015 0.000 2.032 283 K HA -0.059 4.261 4.320 0.000 0.000 0.209 283 K C 2.085 178.682 176.600 -0.005 0.000 1.048 283 K CA 0.877 57.169 56.287 0.008 0.000 0.927 283 K CB -0.116 32.389 32.500 0.010 0.000 0.712 283 K HN 0.078 nan 8.250 nan 0.000 0.441 284 L N 0.432 121.631 121.223 -0.040 0.000 2.017 284 L HA -0.188 4.152 4.340 0.000 0.000 0.208 284 L C 2.419 179.304 176.870 0.024 0.000 1.073 284 L CA 0.961 55.761 54.840 -0.067 0.000 0.745 284 L CB -0.470 41.457 42.059 -0.219 0.000 0.894 284 L HN 0.055 nan 8.230 nan 0.000 0.432 285 V N 0.271 120.220 119.914 0.058 0.000 2.332 285 V HA -0.312 3.808 4.120 0.000 0.000 0.248 285 V C 2.745 178.960 176.094 0.201 0.000 1.055 285 V CA 1.881 64.286 62.300 0.176 0.000 1.038 285 V CB -0.922 30.937 31.823 0.061 0.000 0.651 285 V HN 0.500 nan 8.190 nan 0.000 0.450 286 A N -0.468 122.408 122.820 0.094 0.000 2.015 286 A HA -0.188 4.132 4.320 0.000 0.000 0.219 286 A C 1.989 179.601 177.584 0.047 0.000 1.163 286 A CA 1.495 53.575 52.037 0.070 0.000 0.646 286 A CB -0.373 18.650 19.000 0.038 0.000 0.806 286 A HN 0.656 nan 8.150 nan 0.000 0.448 287 E N -0.396 119.818 120.200 0.024 0.000 2.476 287 E HA 0.005 4.355 4.350 0.000 0.000 0.191 287 E C 0.085 176.639 176.600 -0.077 0.000 1.064 287 E CA -0.089 56.299 56.400 -0.021 0.000 0.866 287 E CB -0.069 29.614 29.700 -0.027 0.000 0.952 287 E HN 0.557 nan 8.360 nan 0.000 0.492 288 N N 1.691 120.345 118.700 -0.077 0.000 2.776 288 N HA -0.169 4.571 4.740 0.000 0.000 0.249 288 N C -1.139 174.033 175.510 -0.562 0.000 1.111 288 N CA 0.717 53.514 53.050 -0.422 0.000 0.711 288 N CB -0.800 37.452 38.487 -0.391 0.000 1.065 288 N HN 0.194 nan 8.380 nan 0.000 0.556 289 K N 0.776 121.069 120.400 -0.178 0.000 2.290 289 K HA 0.202 4.522 4.320 0.000 0.000 0.250 289 K C 0.314 177.003 176.600 0.149 0.000 1.092 289 K CA -0.503 55.732 56.287 -0.087 0.000 1.006 289 K CB 0.200 32.668 32.500 -0.052 0.000 1.549 289 K HN 0.010 nan 8.250 nan 0.000 0.436 290 F N 0.992 120.912 119.950 -0.050 0.000 2.789 290 F HA 0.184 4.711 4.527 0.000 0.000 0.300 290 F C 1.483 177.255 175.800 -0.046 0.000 1.132 290 F CA -0.242 57.725 58.000 -0.054 0.000 1.404 290 F CB -0.352 38.613 39.000 -0.058 0.000 1.114 290 F HN 0.734 nan 8.300 nan 0.000 0.584 291 G N 0.372 109.252 108.800 0.134 0.000 2.378 291 G HA2 -0.209 3.751 3.960 0.000 0.000 0.198 291 G HA3 -0.209 3.751 3.960 0.000 0.000 0.198 291 G C 0.823 175.647 174.900 -0.128 0.000 1.223 291 G CA -0.341 44.790 45.100 0.051 0.000 1.088 291 G HN 0.061 nan 8.290 nan 0.000 0.530 292 K N 0.507 120.691 120.400 -0.361 0.000 2.286 292 K HA -0.091 4.229 4.320 0.000 0.000 0.203 292 K C 2.393 178.885 176.600 -0.181 0.000 1.045 292 K CA 1.605 57.611 56.287 -0.468 0.000 0.935 292 K CB -0.160 32.085 32.500 -0.424 0.000 0.737 292 K HN 0.430 nan 8.250 nan 0.000 0.460 293 K N -0.025 120.320 120.400 -0.092 0.000 2.148 293 K HA -0.089 4.231 4.320 0.000 0.000 0.204 293 K C 1.864 178.449 176.600 -0.025 0.000 1.050 293 K CA 1.699 57.968 56.287 -0.031 0.000 0.942 293 K CB 0.046 32.569 32.500 0.039 0.000 0.724 293 K HN 0.277 nan 8.250 nan 0.000 0.446 294 T N -3.927 110.606 114.554 -0.035 0.000 3.084 294 T HA 0.288 4.638 4.350 0.000 0.000 0.270 294 T C 1.159 175.842 174.700 -0.028 0.000 1.008 294 T CA 0.224 62.282 62.100 -0.072 0.000 0.900 294 T CB 0.967 69.722 68.868 -0.189 0.000 1.084 294 T HN 0.299 nan 8.240 nan 0.000 0.538 295 G N 0.910 109.713 108.800 0.005 0.000 2.179 295 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 295 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 295 G C -0.181 174.859 174.900 0.233 0.000 0.977 295 G CA 0.283 45.446 45.100 0.105 0.000 0.641 295 G HN 0.872 nan 8.290 nan 0.000 0.533 296 E N -0.997 119.305 120.200 0.171 0.000 2.397 296 E HA 0.536 4.886 4.350 0.000 0.000 0.293 296 E C 0.505 177.200 176.600 0.158 0.000 0.930 296 E CA 0.013 56.549 56.400 0.227 0.000 0.793 296 E CB 0.665 30.429 29.700 0.107 0.000 1.259 296 E HN 0.554 nan 8.360 nan 0.000 0.406 297 G N 2.258 111.208 108.800 0.251 0.000 3.259 297 G HA2 0.159 4.119 3.960 0.000 0.000 0.193 297 G HA3 0.159 4.119 3.960 0.000 0.000 0.193 297 G C 0.072 174.967 174.900 -0.007 0.000 1.457 297 G CA -0.241 44.927 45.100 0.113 0.000 0.771 297 G HN 0.430 nan 8.290 nan 0.000 0.765 298 F N 0.038 120.056 119.950 0.113 0.000 2.367 298 F HA 0.342 4.870 4.527 0.000 0.000 0.298 298 F C 0.494 176.093 175.800 -0.335 0.000 1.094 298 F CA 0.497 58.405 58.000 -0.153 0.000 1.409 298 F CB 0.029 38.865 39.000 -0.274 0.000 1.064 298 F HN -0.000 nan 8.300 nan 0.000 0.528 299 Y N -0.688 119.772 120.300 0.267 0.000 2.598 299 Y HA 0.443 4.993 4.550 0.000 0.000 0.340 299 Y C 0.044 175.936 175.900 -0.014 0.000 1.038 299 Y CA -1.909 56.203 58.100 0.020 0.000 1.100 299 Y CB 0.937 39.295 38.460 -0.169 0.000 1.281 299 Y HN -0.403 nan 8.280 nan 0.000 0.488 300 K N 0.864 121.264 120.400 -0.000 0.000 2.138 300 K HA 0.535 4.855 4.320 0.000 0.000 0.263 300 K C -1.906 174.573 176.600 -0.203 0.000 0.965 300 K CA -0.430 55.877 56.287 0.033 0.000 0.868 300 K CB 0.762 33.285 32.500 0.037 0.000 1.083 300 K HN 0.608 nan 8.250 nan 0.000 0.443 301 Y N 0.963 121.313 120.300 0.082 0.000 2.598 301 Y HA 0.303 4.853 4.550 0.000 0.000 0.340 301 Y C -0.294 175.632 175.900 0.043 0.000 1.038 301 Y CA -1.104 57.036 58.100 0.066 0.000 1.100 301 Y CB 1.205 39.713 38.460 0.079 0.000 1.281 301 Y HN 0.363 nan 8.280 nan 0.000 0.488 302 K N 1.529 122.040 120.400 0.185 0.000 2.351 302 K HA 0.374 4.694 4.320 0.000 0.000 0.287 302 K C -0.169 176.494 176.600 0.105 0.000 1.068 302 K CA -0.152 56.200 56.287 0.109 0.000 0.998 302 K CB 0.169 32.718 32.500 0.081 0.000 0.968 302 K HN 0.708 nan 8.250 nan 0.000 0.464 303 A N 3.590 126.458 122.820 0.081 0.000 2.752 303 A HA 0.215 4.536 4.320 0.000 0.000 0.292 303 A C 0.825 178.435 177.584 0.043 0.000 1.597 303 A CA -0.079 51.992 52.037 0.057 0.000 1.241 303 A CB -0.611 18.412 19.000 0.038 0.000 1.061 303 A HN 0.837 nan 8.150 nan 0.000 0.576 304 A N 0.000 122.847 122.820 0.046 0.000 2.254 304 A HA 0.000 4.320 4.320 0.000 0.000 0.244 304 A CA 0.000 52.059 52.037 0.036 0.000 0.836 304 A CB 0.000 19.022 19.000 0.036 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486