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 3hb8_1_E DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.333 177.300 0.054 0.000 1.155 26 P CA 0.000 63.124 63.100 0.040 0.000 0.800 26 P CB 0.000 31.722 31.700 0.036 0.000 0.726 27 P HA 0.121 nan 4.420 nan 0.000 0.269 27 P C -0.186 177.182 177.300 0.114 0.000 1.211 27 P CA 0.119 63.269 63.100 0.084 0.000 0.781 27 P CB 0.242 31.983 31.700 0.069 0.000 0.877 28 H N 0.817 119.915 119.070 0.047 0.000 2.742 28 H HA 0.115 4.670 4.556 -0.002 0.000 0.302 28 H C 1.622 177.015 175.328 0.107 0.000 1.069 28 H CA 0.490 56.566 56.048 0.046 0.000 1.446 28 H CB 0.888 30.627 29.762 -0.038 0.000 1.462 28 H HN 0.653 nan 8.280 nan 0.000 0.499 29 G N 3.934 112.810 108.800 0.126 0.000 2.562 29 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.223 29 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.223 29 G C 1.321 176.564 174.900 0.572 0.000 1.102 29 G CA 0.977 46.310 45.100 0.387 0.000 0.742 29 G HN 0.747 nan 8.290 nan 0.000 0.587 30 E N -0.263 120.290 120.200 0.588 0.000 2.268 30 E HA 0.022 4.371 4.350 -0.002 0.000 0.195 30 E C 2.442 179.263 176.600 0.367 0.000 0.995 30 E CA 0.077 56.752 56.400 0.459 0.000 0.836 30 E CB -0.165 29.597 29.700 0.105 0.000 0.763 30 E HN 0.510 nan 8.360 nan 0.000 0.491 31 L N 0.563 121.954 121.223 0.280 0.000 2.079 31 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 31 L C 2.587 179.565 176.870 0.180 0.000 1.081 31 L CA 1.330 56.277 54.840 0.179 0.000 0.752 31 L CB -0.407 41.730 42.059 0.130 0.000 0.896 31 L HN 0.243 nan 8.230 nan 0.000 0.433 32 Q N -1.015 118.908 119.800 0.205 0.000 2.050 32 Q HA -0.268 4.071 4.340 -0.002 0.000 0.202 32 Q C 2.159 178.290 176.000 0.218 0.000 0.980 32 Q CA 2.155 58.038 55.803 0.134 0.000 0.840 32 Q CB -0.380 28.367 28.738 0.016 0.000 0.898 32 Q HN 0.517 nan 8.270 nan 0.000 0.424 33 Y N 1.425 121.891 120.300 0.276 0.000 2.145 33 Y HA -0.228 4.321 4.550 -0.001 0.000 0.286 33 Y C 1.855 177.861 175.900 0.177 0.000 1.145 33 Y CA 1.399 59.672 58.100 0.290 0.000 1.148 33 Y CB -0.273 38.403 38.460 0.360 0.000 0.981 33 Y HN -0.010 nan 8.280 nan 0.000 0.507 34 L N -0.091 121.289 121.223 0.261 0.000 2.017 34 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 34 L C 2.817 179.681 176.870 -0.010 0.000 1.073 34 L CA 1.375 56.266 54.840 0.085 0.000 0.745 34 L CB -1.438 40.710 42.059 0.147 0.000 0.894 34 L HN 0.438 nan 8.230 nan 0.000 0.432 35 G N -0.779 108.042 108.800 0.035 0.000 2.469 35 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.220 35 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.220 35 G C 1.515 176.416 174.900 0.002 0.000 1.136 35 G CA 0.592 45.703 45.100 0.019 0.000 0.759 35 G HN 0.431 nan 8.290 nan 0.000 0.562 36 Q N -0.655 119.120 119.800 -0.042 0.000 2.124 36 Q HA -0.050 4.289 4.340 -0.002 0.000 0.202 36 Q C 2.560 178.539 176.000 -0.036 0.000 0.977 36 Q CA 0.836 56.611 55.803 -0.047 0.000 0.850 36 Q CB -0.148 28.540 28.738 -0.082 0.000 0.901 36 Q HN 0.462 nan 8.270 nan 0.000 0.429 37 I N 1.410 121.896 120.570 -0.140 0.000 2.179 37 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 37 I C 2.645 178.750 176.117 -0.020 0.000 1.088 37 I CA 1.678 62.911 61.300 -0.112 0.000 1.357 37 I CB -0.535 37.361 38.000 -0.172 0.000 1.051 37 I HN 0.276 nan 8.210 nan 0.000 0.409 38 Q N -0.594 119.206 119.800 0.000 0.000 2.170 38 Q HA -0.304 4.035 4.340 -0.002 0.000 0.203 38 Q C 2.142 178.164 176.000 0.038 0.000 0.976 38 Q CA 2.083 57.898 55.803 0.020 0.000 0.858 38 Q CB -0.747 28.006 28.738 0.026 0.000 0.907 38 Q HN 0.618 nan 8.270 nan 0.000 0.433 39 H N 0.871 119.924 119.070 -0.029 0.000 2.363 39 H HA -0.019 4.536 4.556 -0.001 0.000 0.301 39 H C 1.851 177.169 175.328 -0.016 0.000 1.074 39 H CA 1.708 57.743 56.048 -0.021 0.000 1.354 39 H CB 0.066 29.812 29.762 -0.026 0.000 1.397 39 H HN 0.214 nan 8.280 nan 0.000 0.516 40 I N 0.589 121.180 120.570 0.034 0.000 2.423 40 I HA -0.243 3.926 4.170 -0.002 0.000 0.254 40 I C 2.082 178.167 176.117 -0.054 0.000 1.151 40 I CA 1.055 62.350 61.300 -0.008 0.000 1.421 40 I CB -0.942 37.073 38.000 0.024 0.000 1.079 40 I HN 0.367 nan 8.210 nan 0.000 0.431 41 L N 0.658 121.851 121.223 -0.050 0.000 1.995 41 L HA -0.117 4.222 4.340 -0.002 0.000 0.206 41 L C 1.834 178.660 176.870 -0.073 0.000 1.098 41 L CA 0.786 55.601 54.840 -0.043 0.000 0.762 41 L CB -0.648 41.400 42.059 -0.018 0.000 0.900 41 L HN 0.185 nan 8.230 nan 0.000 0.441 42 R N -0.825 119.626 120.500 -0.082 0.000 3.441 42 R HA 0.042 4.381 4.340 -0.002 0.000 0.225 42 R C 0.233 176.440 176.300 -0.155 0.000 1.756 42 R CA 0.371 56.418 56.100 -0.088 0.000 1.504 42 R CB -0.699 29.567 30.300 -0.056 0.000 1.183 42 R HN 0.255 nan 8.270 nan 0.000 0.567 43 C N -2.754 116.428 119.300 -0.198 0.000 5.489 43 C HA 0.268 4.727 4.460 -0.002 0.000 0.410 43 C C 1.103 175.988 174.990 -0.174 0.000 1.157 43 C CA -0.041 58.826 59.018 -0.251 0.000 2.336 43 C CB -0.231 27.177 27.740 -0.554 0.000 2.665 43 C HN 0.755 nan 8.230 nan 0.000 0.452 44 G N 1.693 110.409 108.800 -0.140 0.000 2.491 44 G HA2 0.464 4.423 3.960 -0.002 0.000 0.242 44 G HA3 0.464 4.423 3.960 -0.002 0.000 0.242 44 G C -0.150 174.724 174.900 -0.043 0.000 1.266 44 G CA 0.760 45.823 45.100 -0.061 0.000 0.844 44 G HN 0.965 nan 8.290 nan 0.000 0.571 45 V N 0.249 120.148 119.914 -0.025 0.000 2.547 45 V HA 0.616 4.735 4.120 -0.002 0.000 0.299 45 V C 0.484 176.560 176.094 -0.030 0.000 1.040 45 V CA -1.689 60.595 62.300 -0.027 0.000 0.913 45 V CB 1.650 33.459 31.823 -0.024 0.000 0.992 45 V HN 0.661 nan 8.190 nan 0.000 0.449 46 R N 3.258 123.738 120.500 -0.034 0.000 2.458 46 R HA 0.302 4.641 4.340 -0.002 0.000 0.303 46 R C -0.417 175.853 176.300 -0.050 0.000 1.013 46 R CA 0.417 56.492 56.100 -0.041 0.000 1.026 46 R CB 0.108 30.387 30.300 -0.034 0.000 0.948 46 R HN 0.994 nan 8.270 nan 0.000 0.417 47 K N 2.855 123.213 120.400 -0.070 0.000 2.498 47 K HA 0.207 4.526 4.320 -0.002 0.000 0.254 47 K C -1.177 175.360 176.600 -0.106 0.000 0.933 47 K CA -0.696 55.542 56.287 -0.082 0.000 0.806 47 K CB 1.576 34.023 32.500 -0.087 0.000 1.301 47 K HN 0.387 nan 8.250 nan 0.000 0.432 48 D N 0.870 121.218 120.400 -0.087 0.000 2.433 48 D HA 0.153 4.792 4.640 -0.002 0.000 0.255 48 D C -0.010 176.230 176.300 -0.100 0.000 1.226 48 D CA 0.316 54.267 54.000 -0.082 0.000 1.015 48 D CB 0.808 41.578 40.800 -0.048 0.000 1.091 48 D HN 0.555 nan 8.370 nan 0.000 0.527 49 D N -1.337 119.023 120.400 -0.067 0.000 2.887 49 D HA 0.230 4.869 4.640 -0.002 0.000 0.221 49 D C 0.324 176.621 176.300 -0.005 0.000 1.276 49 D CA -0.465 53.507 54.000 -0.048 0.000 1.078 49 D CB 0.541 41.331 40.800 -0.017 0.000 1.217 49 D HN 0.181 nan 8.370 nan 0.000 0.631 50 R N -0.709 119.807 120.500 0.027 0.000 2.334 50 R HA 0.181 4.520 4.340 -0.002 0.000 0.216 50 R C 0.665 176.984 176.300 0.032 0.000 0.905 50 R CA 0.671 56.789 56.100 0.030 0.000 1.064 50 R CB 0.310 30.638 30.300 0.047 0.000 1.046 50 R HN 0.641 nan 8.270 nan 0.000 0.508 51 T N -4.367 110.212 114.554 0.041 0.000 3.186 51 T HA 0.194 4.543 4.350 -0.002 0.000 0.292 51 T C 0.641 175.362 174.700 0.035 0.000 0.915 51 T CA 0.148 62.272 62.100 0.040 0.000 0.902 51 T CB 1.197 70.100 68.868 0.058 0.000 1.192 51 T HN 0.199 nan 8.240 nan 0.000 0.563 52 G N 0.717 109.533 108.800 0.028 0.000 3.038 52 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.241 52 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.241 52 G C 0.139 175.061 174.900 0.036 0.000 0.968 52 G CA 0.108 45.218 45.100 0.017 0.000 0.949 52 G HN 0.534 nan 8.290 nan 0.000 0.394 53 T N 0.179 114.754 114.554 0.035 0.000 3.100 53 T HA 0.537 4.886 4.350 -0.002 0.000 0.255 53 T C 1.404 176.111 174.700 0.013 0.000 0.893 53 T CA 1.312 63.456 62.100 0.073 0.000 0.882 53 T CB 0.552 69.555 68.868 0.225 0.000 1.266 53 T HN 2.554 nan 8.240 nan 0.000 0.528 54 G N 2.090 110.852 108.800 -0.064 0.000 2.764 54 G HA2 0.140 4.099 3.960 -0.002 0.000 0.686 54 G HA3 0.140 4.099 3.960 -0.002 0.000 0.686 54 G C -0.199 174.591 174.900 -0.184 0.000 1.258 54 G CA -0.195 44.845 45.100 -0.099 0.000 0.846 54 G HN 0.928 nan 8.290 nan 0.000 0.596 55 T N -1.828 112.621 114.554 -0.176 0.000 2.626 55 T HA 0.699 5.048 4.350 -0.002 0.000 0.299 55 T C -0.813 173.842 174.700 -0.074 0.000 1.181 55 T CA -0.671 61.327 62.100 -0.171 0.000 1.053 55 T CB 1.680 70.390 68.868 -0.264 0.000 1.566 55 T HN 1.236 nan 8.240 nan 0.000 0.486 56 L N 1.695 122.905 121.223 -0.022 0.000 2.637 56 L HA 0.509 4.848 4.340 -0.002 0.000 0.241 56 L C 0.216 177.108 176.870 0.036 0.000 1.398 56 L CA -0.186 54.653 54.840 -0.003 0.000 0.895 56 L CB 0.615 42.673 42.059 -0.002 0.000 1.183 56 L HN 0.726 nan 8.230 nan 0.000 0.497 57 S N 0.210 115.929 115.700 0.031 0.000 2.560 57 S HA 0.479 4.948 4.470 -0.002 0.000 0.284 57 S C 0.048 174.698 174.600 0.083 0.000 1.327 57 S CA -0.106 58.138 58.200 0.073 0.000 1.055 57 S CB 0.824 64.035 63.200 0.019 0.000 0.868 57 S HN 0.154 nan 8.310 nan 0.000 0.506 58 V N 4.192 124.183 119.914 0.129 0.000 2.612 58 V HA 0.330 4.449 4.120 -0.002 0.000 0.301 58 V C -0.844 175.366 176.094 0.193 0.000 1.059 58 V CA -0.681 61.705 62.300 0.142 0.000 0.886 58 V CB 1.426 33.334 31.823 0.140 0.000 1.007 58 V HN 0.853 nan 8.190 nan 0.000 0.426 59 F N 4.209 124.179 119.950 0.032 0.000 2.421 59 F HA 0.657 5.183 4.527 -0.002 0.000 0.358 59 F C 0.793 176.606 175.800 0.022 0.000 1.115 59 F CA 0.973 58.988 58.000 0.024 0.000 1.160 59 F CB 0.970 39.980 39.000 0.018 0.000 1.123 59 F HN 0.812 nan 8.300 nan 0.000 0.508 60 G N 7.071 115.601 108.800 -0.450 0.000 3.269 60 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.668 60 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.668 60 G C -1.203 173.584 174.900 -0.188 0.000 1.100 60 G CA -0.578 44.315 45.100 -0.345 0.000 0.940 60 G HN 0.670 nan 8.290 nan 0.000 0.438 61 M N 1.083 120.555 119.600 -0.213 0.000 2.569 61 M HA 0.659 5.138 4.480 -0.002 0.000 0.279 61 M C -0.513 175.665 176.300 -0.204 0.000 1.253 61 M CA -0.824 54.367 55.300 -0.182 0.000 0.867 61 M CB 2.923 35.429 32.600 -0.157 0.000 1.727 61 M HN 0.593 nan 8.290 nan 0.000 0.467 62 Q N 1.122 120.813 119.800 -0.181 0.000 2.281 62 Q HA 0.771 5.110 4.340 -0.002 0.000 0.263 62 Q C -2.208 173.688 176.000 -0.174 0.000 0.989 62 Q CA -0.457 55.236 55.803 -0.183 0.000 0.852 62 Q CB 2.694 31.333 28.738 -0.165 0.000 1.337 62 Q HN 0.863 nan 8.270 nan 0.000 0.418 63 A N 3.629 126.343 122.820 -0.176 0.000 2.371 63 A HA 0.718 5.037 4.320 -0.002 0.000 0.311 63 A C -1.343 175.955 177.584 -0.476 0.000 1.068 63 A CA -0.679 51.181 52.037 -0.294 0.000 0.744 63 A CB 1.587 20.454 19.000 -0.221 0.000 1.239 63 A HN 0.732 nan 8.150 nan 0.000 0.435 64 R N 2.088 122.285 120.500 -0.505 0.000 2.229 64 R HA 0.513 4.852 4.340 -0.002 0.000 0.332 64 R C -1.843 174.184 176.300 -0.455 0.000 0.989 64 R CA -0.229 55.637 56.100 -0.390 0.000 0.842 64 R CB 0.467 30.640 30.300 -0.212 0.000 1.119 64 R HN 0.682 nan 8.270 nan 0.000 0.456 65 Y N 2.082 122.406 120.300 0.041 0.000 2.356 65 Y HA 0.203 4.752 4.550 -0.002 0.000 0.334 65 Y C 0.524 176.451 175.900 0.046 0.000 0.958 65 Y CA -0.483 57.664 58.100 0.078 0.000 1.196 65 Y CB 1.972 40.511 38.460 0.132 0.000 1.137 65 Y HN 0.492 nan 8.280 nan 0.000 0.485 66 S N 3.655 119.439 115.700 0.142 0.000 2.549 66 S HA 0.260 4.729 4.470 -0.002 0.000 0.283 66 S C 0.545 175.183 174.600 0.062 0.000 1.320 66 S CA -0.275 57.979 58.200 0.090 0.000 1.058 66 S CB 0.309 63.550 63.200 0.068 0.000 0.882 66 S HN 0.772 nan 8.310 nan 0.000 0.498 67 L N 4.284 125.551 121.223 0.073 0.000 2.808 67 L HA 0.308 4.647 4.340 -0.002 0.000 0.246 67 L C 0.619 177.553 176.870 0.107 0.000 1.153 67 L CA -0.150 54.751 54.840 0.101 0.000 0.956 67 L CB 0.001 42.137 42.059 0.127 0.000 1.270 67 L HN 0.494 nan 8.230 nan 0.000 0.528 68 R N 1.447 121.988 120.500 0.069 0.000 2.291 68 R HA 0.123 4.462 4.340 -0.002 0.000 0.333 68 R C -0.346 176.005 176.300 0.085 0.000 1.082 68 R CA -0.179 55.956 56.100 0.059 0.000 0.948 68 R CB 0.100 30.426 30.300 0.043 0.000 1.009 68 R HN 0.054 nan 8.270 nan 0.000 0.460 69 D N 0.596 121.064 120.400 0.114 0.000 3.079 69 D HA -0.197 4.442 4.640 -0.002 0.000 0.214 69 D C -0.365 176.014 176.300 0.132 0.000 1.145 69 D CA 2.022 56.094 54.000 0.120 0.000 0.958 69 D CB -0.746 40.104 40.800 0.083 0.000 1.117 69 D HN 0.841 nan 8.370 nan 0.000 0.416 70 E N -1.260 119.031 120.200 0.152 0.000 2.430 70 E HA 0.596 4.945 4.350 -0.002 0.000 0.279 70 E C -1.216 175.427 176.600 0.072 0.000 1.003 70 E CA -1.098 55.370 56.400 0.113 0.000 0.801 70 E CB 1.538 31.298 29.700 0.100 0.000 1.313 70 E HN -0.037 nan 8.360 nan 0.000 0.459 71 F N 2.202 122.018 119.950 -0.223 0.000 2.507 71 F HA 0.404 4.930 4.527 -0.002 0.000 0.328 71 F C -2.253 173.084 175.800 -0.771 0.000 1.136 71 F CA -2.679 55.064 58.000 -0.427 0.000 0.930 71 F CB 2.261 40.942 39.000 -0.531 0.000 1.166 71 F HN 0.241 nan 8.300 nan 0.000 0.436 72 P HA -0.037 nan 4.420 nan 0.000 0.238 72 P C -0.498 176.279 177.300 -0.871 0.000 1.649 72 P CA 0.219 62.346 63.100 -1.621 0.000 0.960 72 P CB -0.094 30.963 31.700 -1.071 0.000 1.911 73 L N 2.348 123.366 121.223 -0.342 0.000 2.314 73 L HA 0.216 4.555 4.340 -0.002 0.000 0.275 73 L C 0.334 177.533 176.870 0.548 0.000 1.068 73 L CA -0.844 54.057 54.840 0.103 0.000 0.894 73 L CB -0.277 41.690 42.059 -0.153 0.000 1.275 73 L HN 0.035 nan 8.230 nan 0.000 0.432 74 L N 3.670 125.167 121.223 0.456 0.000 2.769 74 L HA -0.125 4.214 4.340 -0.002 0.000 0.293 74 L C 1.472 178.539 176.870 0.329 0.000 1.224 74 L CA 0.995 56.038 54.840 0.338 0.000 0.906 74 L CB -0.115 41.944 42.059 -0.000 0.000 1.193 74 L HN 0.771 nan 8.230 nan 0.000 0.488 75 T N -3.705 110.946 114.554 0.162 0.000 3.014 75 T HA -0.048 4.301 4.350 -0.002 0.000 0.250 75 T C 1.411 176.144 174.700 0.056 0.000 1.060 75 T CA 0.390 62.541 62.100 0.086 0.000 1.040 75 T CB -0.080 68.792 68.868 0.007 0.000 0.971 75 T HN 0.729 nan 8.240 nan 0.000 0.497 76 T N -0.413 114.135 114.554 -0.011 0.000 3.284 76 T HA 0.251 4.600 4.350 -0.002 0.000 0.252 76 T C 0.240 174.935 174.700 -0.008 0.000 1.144 76 T CA -0.215 61.835 62.100 -0.083 0.000 1.021 76 T CB -0.559 68.242 68.868 -0.111 0.000 0.984 76 T HN 0.590 nan 8.240 nan 0.000 0.545 77 K N 0.483 120.912 120.400 0.048 0.000 2.633 77 K HA 0.159 4.478 4.320 -0.002 0.000 0.268 77 K C -1.054 175.612 176.600 0.110 0.000 1.005 77 K CA -0.599 55.726 56.287 0.064 0.000 0.976 77 K CB 1.290 33.822 32.500 0.053 0.000 1.372 77 K HN 0.175 nan 8.250 nan 0.000 0.420 78 R N 3.176 123.743 120.500 0.111 0.000 2.538 78 R HA 0.166 4.505 4.340 -0.002 0.000 0.282 78 R C -0.786 175.665 176.300 0.251 0.000 1.009 78 R CA -0.073 56.146 56.100 0.198 0.000 1.063 78 R CB 0.520 30.905 30.300 0.143 0.000 0.945 78 R HN 0.299 nan 8.270 nan 0.000 0.414 79 V N 5.847 125.976 119.914 0.357 0.000 2.532 79 V HA 0.160 4.279 4.120 -0.002 0.000 0.295 79 V C 0.088 176.433 176.094 0.418 0.000 1.041 79 V CA -0.676 61.823 62.300 0.331 0.000 0.926 79 V CB 1.304 33.280 31.823 0.254 0.000 0.992 79 V HN 0.651 nan 8.190 nan 0.000 0.457 80 F N 4.926 125.030 119.950 0.256 0.000 2.677 80 F HA 0.097 4.623 4.527 -0.002 0.000 0.358 80 F C 1.091 177.000 175.800 0.182 0.000 1.266 80 F CA -1.061 57.075 58.000 0.227 0.000 1.262 80 F CB -0.513 38.626 39.000 0.232 0.000 1.684 80 F HN 0.803 nan 8.300 nan 0.000 0.671 81 W N 3.888 125.174 121.300 -0.024 0.000 2.321 81 W HA -0.310 4.349 4.660 -0.002 0.000 0.306 81 W C 1.854 178.121 176.519 -0.421 0.000 1.217 81 W CA 1.894 59.071 57.345 -0.281 0.000 1.257 81 W CB -0.049 29.249 29.460 -0.271 0.000 1.145 81 W HN 0.433 nan 8.180 nan 0.000 0.509 82 K N 0.268 120.368 120.400 -0.500 0.000 2.152 82 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 82 K C 2.156 178.161 176.600 -0.991 0.000 1.048 82 K CA 1.765 57.651 56.287 -0.668 0.000 0.933 82 K CB -0.684 31.641 32.500 -0.292 0.000 0.721 82 K HN 0.194 nan 8.250 nan 0.000 0.447 83 G N 0.335 108.210 108.800 -1.542 0.000 2.396 83 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.214 83 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.214 83 G C 1.449 176.049 174.900 -0.500 0.000 1.166 83 G CA 0.563 45.037 45.100 -1.044 0.000 0.793 83 G HN 0.157 nan 8.290 nan 0.000 0.533 84 V N 1.040 120.509 119.914 -0.742 0.000 2.220 84 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 84 V C 2.674 178.220 176.094 -0.913 0.000 1.049 84 V CA 1.805 63.495 62.300 -1.016 0.000 1.003 84 V CB -0.673 30.480 31.823 -1.116 0.000 0.634 84 V HN 0.347 nan 8.190 nan 0.000 0.444 85 L N 0.162 120.630 121.223 -1.257 0.000 2.042 85 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 85 L C 2.426 178.906 176.870 -0.650 0.000 1.076 85 L CA 1.991 56.173 54.840 -1.096 0.000 0.749 85 L CB -0.932 40.336 42.059 -1.319 0.000 0.893 85 L HN 0.321 nan 8.230 nan 0.000 0.432 86 E N -0.453 119.413 120.200 -0.557 0.000 2.152 86 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 86 E C 2.048 178.465 176.600 -0.306 0.000 0.983 86 E CA 1.004 57.187 56.400 -0.362 0.000 0.818 86 E CB -0.018 29.482 29.700 -0.333 0.000 0.758 86 E HN 0.679 nan 8.360 nan 0.000 0.467 87 E N 0.499 120.486 120.200 -0.355 0.000 2.046 87 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 87 E C 2.189 178.420 176.600 -0.614 0.000 0.982 87 E CA 0.439 56.614 56.400 -0.376 0.000 0.800 87 E CB 0.004 29.584 29.700 -0.201 0.000 0.756 87 E HN 0.061 nan 8.360 nan 0.000 0.449 88 L N 1.178 122.118 121.223 -0.471 0.000 2.079 88 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 88 L C 2.211 178.995 176.870 -0.144 0.000 1.081 88 L CA 1.419 56.093 54.840 -0.276 0.000 0.752 88 L CB -0.347 41.566 42.059 -0.244 0.000 0.896 88 L HN 0.202 nan 8.230 nan 0.000 0.433 89 L N -2.331 118.794 121.223 -0.162 0.000 2.141 89 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 89 L C 2.294 179.182 176.870 0.031 0.000 1.094 89 L CA 1.217 56.040 54.840 -0.028 0.000 0.763 89 L CB -0.621 41.413 42.059 -0.043 0.000 0.908 89 L HN 0.510 nan 8.230 nan 0.000 0.437 90 W N 0.337 121.467 121.300 -0.282 0.000 2.388 90 W HA -0.195 4.464 4.660 -0.002 0.000 0.294 90 W C 2.143 178.551 176.519 -0.184 0.000 1.212 90 W CA 1.165 58.343 57.345 -0.278 0.000 1.271 90 W CB -0.271 28.926 29.460 -0.439 0.000 1.126 90 W HN 0.010 nan 8.180 nan 0.000 0.535 91 F N 0.583 120.386 119.950 -0.245 0.000 2.098 91 F HA -0.179 4.347 4.527 -0.002 0.000 0.294 91 F C 2.340 178.034 175.800 -0.177 0.000 1.107 91 F CA 0.900 58.605 58.000 -0.491 0.000 1.234 91 F CB -1.620 36.895 39.000 -0.808 0.000 1.002 91 F HN -0.257 nan 8.300 nan 0.000 0.472 92 I N 0.399 121.113 120.570 0.239 0.000 2.300 92 I HA -0.306 3.863 4.170 -0.002 0.000 0.252 92 I C 1.953 178.163 176.117 0.155 0.000 1.119 92 I CA 1.493 62.955 61.300 0.269 0.000 1.384 92 I CB -1.418 36.731 38.000 0.247 0.000 1.062 92 I HN 0.222 nan 8.210 nan 0.000 0.426 93 K N 0.316 120.764 120.400 0.081 0.000 2.432 93 K HA 0.085 4.404 4.320 -0.002 0.000 0.196 93 K C 1.317 177.943 176.600 0.043 0.000 1.038 93 K CA 0.631 56.955 56.287 0.062 0.000 0.986 93 K CB -0.094 32.439 32.500 0.054 0.000 0.782 93 K HN 0.482 nan 8.250 nan 0.000 0.485 94 G N 1.682 110.477 108.800 -0.009 0.000 2.179 94 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.257 94 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.257 94 G C 0.066 174.950 174.900 -0.028 0.000 1.010 94 G CA 0.566 45.673 45.100 0.012 0.000 0.736 94 G HN 0.340 nan 8.290 nan 0.000 0.513 95 S N -0.257 115.290 115.700 -0.254 0.000 2.548 95 S HA 0.565 5.034 4.470 -0.002 0.000 0.277 95 S C 1.423 175.693 174.600 -0.550 0.000 1.315 95 S CA 1.040 59.063 58.200 -0.295 0.000 1.050 95 S CB 0.855 63.890 63.200 -0.275 0.000 0.918 95 S HN 1.216 nan 8.310 nan 0.000 0.497 96 T N 1.049 115.502 114.554 -0.168 0.000 3.200 96 T HA 0.274 4.623 4.350 -0.002 0.000 0.284 96 T C -0.159 174.611 174.700 0.118 0.000 1.009 96 T CA -0.641 61.374 62.100 -0.141 0.000 0.907 96 T CB -0.387 68.466 68.868 -0.025 0.000 1.120 96 T HN 0.469 nan 8.240 nan 0.000 0.534 97 N N 1.148 120.027 118.700 0.297 0.000 2.469 97 N HA 0.609 5.348 4.740 -0.002 0.000 0.253 97 N C 1.206 176.943 175.510 0.378 0.000 0.970 97 N CA -0.130 53.103 53.050 0.304 0.000 0.940 97 N CB 1.536 40.146 38.487 0.206 0.000 1.128 97 N HN 0.168 nan 8.380 nan 0.000 0.503 98 A N 4.735 127.685 122.820 0.217 0.000 1.948 98 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 98 A C 1.959 179.480 177.584 -0.106 0.000 1.177 98 A CA 1.270 53.297 52.037 -0.018 0.000 0.636 98 A CB -0.330 18.714 19.000 0.072 0.000 0.815 98 A HN 0.688 nan 8.150 nan 0.000 0.449 99 K N -0.324 120.075 120.400 -0.003 0.000 2.044 99 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 99 K C 1.873 178.447 176.600 -0.044 0.000 1.049 99 K CA 1.759 58.036 56.287 -0.016 0.000 0.927 99 K CB -0.463 32.050 32.500 0.023 0.000 0.713 99 K HN 0.591 nan 8.250 nan 0.000 0.443 100 E N 1.192 121.398 120.200 0.010 0.000 2.118 100 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 100 E C 1.833 178.348 176.600 -0.142 0.000 0.992 100 E CA 0.787 57.201 56.400 0.024 0.000 0.804 100 E CB -0.221 29.602 29.700 0.205 0.000 0.741 100 E HN 0.169 nan 8.360 nan 0.000 0.458 101 L N -0.411 120.537 121.223 -0.459 0.000 2.131 101 L HA 0.065 4.404 4.340 -0.002 0.000 0.206 101 L C 2.306 178.956 176.870 -0.368 0.000 1.087 101 L CA 1.643 56.060 54.840 -0.706 0.000 0.767 101 L CB -0.873 40.288 42.059 -1.496 0.000 0.917 101 L HN 0.112 nan 8.230 nan 0.000 0.441 102 S N -0.623 114.916 115.700 -0.268 0.000 2.353 102 S HA -0.229 4.240 4.470 -0.002 0.000 0.222 102 S C 2.284 176.826 174.600 -0.097 0.000 1.035 102 S CA 1.809 59.922 58.200 -0.144 0.000 1.025 102 S CB -0.631 62.513 63.200 -0.094 0.000 0.902 102 S HN 0.797 nan 8.310 nan 0.000 0.440 103 S N 0.513 116.165 115.700 -0.080 0.000 2.423 103 S HA -0.127 4.342 4.470 -0.002 0.000 0.238 103 S C 1.514 176.083 174.600 -0.051 0.000 1.028 103 S CA 1.373 59.544 58.200 -0.049 0.000 1.000 103 S CB -0.539 62.642 63.200 -0.032 0.000 0.797 103 S HN 0.390 nan 8.310 nan 0.000 0.487 104 K N 0.996 121.347 120.400 -0.082 0.000 2.525 104 K HA 0.338 4.657 4.320 -0.002 0.000 0.192 104 K C 1.587 178.149 176.600 -0.064 0.000 1.029 104 K CA 0.621 56.860 56.287 -0.079 0.000 1.029 104 K CB -0.508 31.921 32.500 -0.119 0.000 0.814 104 K HN 0.600 nan 8.250 nan 0.000 0.503 105 G N -0.727 108.046 108.800 -0.045 0.000 2.279 105 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.223 105 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.223 105 G C -0.106 174.816 174.900 0.036 0.000 1.015 105 G CA -0.031 45.070 45.100 0.002 0.000 0.621 105 G HN 0.078 nan 8.290 nan 0.000 0.506 106 V N 3.163 123.064 119.914 -0.022 0.000 2.405 106 V HA 0.434 4.553 4.120 -0.002 0.000 0.264 106 V C 0.731 176.808 176.094 -0.029 0.000 1.048 106 V CA 0.752 63.063 62.300 0.019 0.000 0.966 106 V CB 1.081 32.831 31.823 -0.122 0.000 1.015 106 V HN 0.512 nan 8.190 nan 0.000 0.477 107 K N 5.902 126.319 120.400 0.029 0.000 2.961 107 K HA 0.375 4.694 4.320 -0.002 0.000 0.187 107 K C 0.365 176.949 176.600 -0.026 0.000 1.110 107 K CA -0.245 56.029 56.287 -0.022 0.000 0.968 107 K CB 0.327 32.813 32.500 -0.024 0.000 1.287 107 K HN 0.728 nan 8.250 nan 0.000 0.578 108 I N -4.634 115.920 120.570 -0.026 0.000 3.941 108 I HA 0.291 4.460 4.170 -0.002 0.000 0.321 108 I C 0.479 176.465 176.117 -0.218 0.000 1.284 108 I CA -0.338 60.891 61.300 -0.119 0.000 1.226 108 I CB 0.037 37.945 38.000 -0.153 0.000 1.045 108 I HN 0.183 nan 8.210 nan 0.000 0.420 109 W N 1.849 123.047 121.300 -0.169 0.000 2.993 109 W HA 0.200 4.859 4.660 -0.001 0.000 0.290 109 W C 1.808 178.245 176.519 -0.135 0.000 1.203 109 W CA -0.115 57.147 57.345 -0.138 0.000 1.582 109 W CB 0.184 29.553 29.460 -0.151 0.000 1.033 109 W HN 0.004 nan 8.180 nan 0.000 0.594 110 D N 0.753 121.184 120.400 0.052 0.000 2.149 110 D HA -0.254 4.385 4.640 -0.002 0.000 0.194 110 D C 2.176 178.470 176.300 -0.011 0.000 1.001 110 D CA 2.082 56.091 54.000 0.015 0.000 0.849 110 D CB -0.720 40.073 40.800 -0.011 0.000 0.939 110 D HN 0.156 nan 8.370 nan 0.000 0.449 111 A N 1.593 124.377 122.820 -0.059 0.000 1.892 111 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 111 A C 1.930 179.392 177.584 -0.202 0.000 1.188 111 A CA 1.540 53.525 52.037 -0.088 0.000 0.631 111 A CB -0.638 18.295 19.000 -0.111 0.000 0.822 111 A HN 0.217 nan 8.150 nan 0.000 0.447 112 N N -0.362 118.135 118.700 -0.339 0.000 2.520 112 N HA -0.079 4.660 4.740 -0.002 0.000 0.185 112 N C 1.348 176.727 175.510 -0.219 0.000 1.068 112 N CA 1.066 53.725 53.050 -0.651 0.000 0.911 112 N CB -0.093 38.152 38.487 -0.404 0.000 0.961 112 N HN 0.536 nan 8.380 nan 0.000 0.446 113 G N 0.212 109.001 108.800 -0.018 0.000 3.159 113 G HA2 0.003 3.962 3.960 -0.002 0.000 0.232 113 G HA3 0.003 3.962 3.960 -0.002 0.000 0.232 113 G C 0.496 175.455 174.900 0.098 0.000 1.116 113 G CA -0.190 44.959 45.100 0.082 0.000 0.767 113 G HN 0.255 nan 8.290 nan 0.000 0.547 114 S N -0.221 115.536 115.700 0.094 0.000 2.589 114 S HA 0.241 4.710 4.470 -0.002 0.000 0.265 114 S C 1.490 176.182 174.600 0.153 0.000 1.342 114 S CA -0.227 58.040 58.200 0.111 0.000 1.005 114 S CB 1.861 65.126 63.200 0.108 0.000 0.909 114 S HN 0.173 nan 8.310 nan 0.000 0.555 115 R N 1.303 121.874 120.500 0.118 0.000 2.091 115 R HA -0.111 4.228 4.340 -0.002 0.000 0.238 115 R C 1.242 177.618 176.300 0.127 0.000 1.136 115 R CA 2.456 58.624 56.100 0.114 0.000 0.959 115 R CB -1.250 29.098 30.300 0.079 0.000 0.856 115 R HN 0.875 nan 8.270 nan 0.000 0.437 116 D N -0.506 119.969 120.400 0.125 0.000 2.087 116 D HA -0.168 4.471 4.640 -0.002 0.000 0.192 116 D C 1.559 177.939 176.300 0.133 0.000 0.993 116 D CA 1.723 55.787 54.000 0.107 0.000 0.828 116 D CB -0.419 40.439 40.800 0.097 0.000 0.968 116 D HN 0.168 nan 8.370 nan 0.000 0.448 117 F N 1.075 121.056 119.950 0.053 0.000 2.043 117 F HA -0.192 4.334 4.527 -0.002 0.000 0.297 117 F C 2.066 177.918 175.800 0.086 0.000 1.121 117 F CA 1.397 59.435 58.000 0.063 0.000 1.199 117 F CB -0.405 38.644 39.000 0.081 0.000 0.968 117 F HN -0.090 nan 8.300 nan 0.000 0.478 118 L N -0.205 121.278 121.223 0.432 0.000 2.089 118 L HA -0.299 4.040 4.340 -0.002 0.000 0.213 118 L C 2.051 179.041 176.870 0.200 0.000 1.079 118 L CA 1.654 56.730 54.840 0.392 0.000 0.758 118 L CB -0.871 41.391 42.059 0.337 0.000 0.891 118 L HN 0.160 nan 8.230 nan 0.000 0.433 119 D N -0.628 119.836 120.400 0.106 0.000 2.117 119 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 119 D C 2.421 178.674 176.300 -0.078 0.000 0.982 119 D CA 1.575 55.589 54.000 0.023 0.000 0.828 119 D CB -0.172 40.643 40.800 0.026 0.000 0.967 119 D HN 0.352 nan 8.370 nan 0.000 0.464 120 S N 0.519 116.148 115.700 -0.119 0.000 2.359 120 S HA -0.141 4.328 4.470 -0.002 0.000 0.224 120 S C 2.095 176.532 174.600 -0.273 0.000 1.035 120 S CA 0.759 58.840 58.200 -0.198 0.000 1.018 120 S CB -0.829 62.207 63.200 -0.273 0.000 0.876 120 S HN 0.278 nan 8.310 nan 0.000 0.448 121 L N 1.159 122.177 121.223 -0.340 0.000 2.456 121 L HA 0.167 4.506 4.340 -0.002 0.000 0.224 121 L C 2.067 178.465 176.870 -0.787 0.000 1.148 121 L CA 0.625 55.152 54.840 -0.522 0.000 0.825 121 L CB -1.076 40.685 42.059 -0.497 0.000 0.937 121 L HN 0.718 nan 8.230 nan 0.000 0.450 122 G N -0.843 107.635 108.800 -0.536 0.000 2.179 122 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.220 122 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.220 122 G C 0.011 174.745 174.900 -0.276 0.000 0.990 122 G CA -0.533 44.325 45.100 -0.402 0.000 0.646 122 G HN 0.176 nan 8.290 nan 0.000 0.517 123 F N 2.743 122.709 119.950 0.026 0.000 2.509 123 F HA 0.467 4.993 4.527 -0.002 0.000 0.344 123 F C 1.668 177.494 175.800 0.042 0.000 1.197 123 F CA -0.719 57.306 58.000 0.041 0.000 1.294 123 F CB 0.539 39.577 39.000 0.063 0.000 1.643 123 F HN 0.172 nan 8.300 nan 0.000 0.596 124 S N -1.586 114.206 115.700 0.153 0.000 2.522 124 S HA -0.105 4.364 4.470 -0.002 0.000 0.227 124 S C 1.609 176.269 174.600 0.099 0.000 0.986 124 S CA 0.899 59.158 58.200 0.100 0.000 0.929 124 S CB -0.634 62.596 63.200 0.051 0.000 0.769 124 S HN 0.532 nan 8.310 nan 0.000 0.529 125 T N -1.282 113.342 114.554 0.117 0.000 3.054 125 T HA 0.341 4.690 4.350 -0.002 0.000 0.255 125 T C 0.542 175.291 174.700 0.081 0.000 1.035 125 T CA -0.629 61.521 62.100 0.084 0.000 0.941 125 T CB -0.115 68.794 68.868 0.069 0.000 1.026 125 T HN 0.197 nan 8.240 nan 0.000 0.533 126 R N 1.910 122.477 120.500 0.112 0.000 2.490 126 R HA 0.359 4.698 4.340 -0.002 0.000 0.280 126 R C -0.471 175.875 176.300 0.075 0.000 1.077 126 R CA -0.393 55.759 56.100 0.085 0.000 1.065 126 R CB 0.558 30.917 30.300 0.098 0.000 1.003 126 R HN 0.431 nan 8.270 nan 0.000 0.470 127 E N 1.428 121.660 120.200 0.053 0.000 2.373 127 E HA -0.019 4.330 4.350 -0.002 0.000 0.267 127 E C -0.389 176.251 176.600 0.066 0.000 1.032 127 E CA -0.214 56.215 56.400 0.050 0.000 0.889 127 E CB 0.486 30.206 29.700 0.034 0.000 0.984 127 E HN 0.367 nan 8.360 nan 0.000 0.425 128 E N 1.097 121.336 120.200 0.066 0.000 2.465 128 E HA 0.101 4.450 4.350 -0.002 0.000 0.260 128 E C 0.684 177.327 176.600 0.072 0.000 0.980 128 E CA 0.873 57.317 56.400 0.075 0.000 0.927 128 E CB -0.057 29.681 29.700 0.063 0.000 0.934 128 E HN 0.681 nan 8.360 nan 0.000 0.459 129 G N 4.458 113.310 108.800 0.086 0.000 2.284 129 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 129 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 129 G C 0.100 175.067 174.900 0.112 0.000 1.009 129 G CA 0.010 45.165 45.100 0.092 0.000 0.625 129 G HN 0.691 nan 8.290 nan 0.000 0.501 130 D N 1.714 122.170 120.400 0.094 0.000 2.357 130 D HA 0.275 4.914 4.640 -0.002 0.000 0.265 130 D C 1.836 178.169 176.300 0.056 0.000 1.334 130 D CA 0.016 54.066 54.000 0.083 0.000 0.984 130 D CB 0.042 40.880 40.800 0.063 0.000 1.077 130 D HN 0.386 nan 8.370 nan 0.000 0.514 131 L N 3.015 124.270 121.223 0.053 0.000 2.492 131 L HA 0.181 4.520 4.340 -0.002 0.000 0.223 131 L C 1.655 178.432 176.870 -0.156 0.000 1.132 131 L CA 0.309 55.161 54.840 0.020 0.000 0.850 131 L CB -0.602 41.500 42.059 0.072 0.000 0.966 131 L HN 0.612 nan 8.230 nan 0.000 0.454 132 G N 0.357 108.999 108.800 -0.262 0.000 2.587 132 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.212 132 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.212 132 G C -2.603 171.616 174.900 -1.134 0.000 1.327 132 G CA -0.745 43.918 45.100 -0.728 0.000 0.898 132 G HN -0.003 nan 8.290 nan 0.000 0.551 133 P HA 0.320 nan 4.420 nan 0.000 0.232 133 P C 0.763 177.835 177.300 -0.380 0.000 1.738 133 P CA 0.253 62.764 63.100 -0.981 0.000 0.948 133 P CB -0.355 30.882 31.700 -0.771 0.000 1.943 134 V N -3.112 116.592 119.914 -0.349 0.000 3.441 134 V HA 0.106 4.225 4.120 -0.002 0.000 0.300 134 V C 1.425 177.345 176.094 -0.290 0.000 1.062 134 V CA -0.410 61.704 62.300 -0.310 0.000 1.064 134 V CB -0.521 31.135 31.823 -0.277 0.000 1.197 134 V HN 0.110 nan 8.190 nan 0.000 0.451 135 Y N 1.849 121.928 120.300 -0.368 0.000 1.987 135 Y HA -0.352 4.197 4.550 -0.002 0.000 0.222 135 Y C 2.708 178.141 175.900 -0.779 0.000 1.222 135 Y CA 3.149 60.820 58.100 -0.714 0.000 1.007 135 Y CB -1.704 35.944 38.460 -1.355 0.000 0.811 135 Y HN 0.820 nan 8.280 nan 0.000 0.530 136 G N -1.208 107.268 108.800 -0.540 0.000 2.513 136 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.219 136 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.219 136 G C 1.603 176.456 174.900 -0.078 0.000 1.160 136 G CA 1.250 46.151 45.100 -0.332 0.000 0.767 136 G HN 0.425 nan 8.290 nan 0.000 0.571 137 F N 1.322 121.164 119.950 -0.179 0.000 2.095 137 F HA -0.097 4.429 4.527 -0.002 0.000 0.298 137 F C 2.933 178.725 175.800 -0.013 0.000 1.104 137 F CA 1.974 59.937 58.000 -0.061 0.000 1.232 137 F CB -0.214 38.698 39.000 -0.147 0.000 0.987 137 F HN 0.086 nan 8.300 nan 0.000 0.475 138 Q N -0.496 119.280 119.800 -0.040 0.000 2.050 138 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 138 Q C 2.134 178.286 176.000 0.255 0.000 0.980 138 Q CA 1.809 57.648 55.803 0.061 0.000 0.840 138 Q CB -1.220 27.637 28.738 0.199 0.000 0.898 138 Q HN 0.543 nan 8.270 nan 0.000 0.424 139 W N 1.181 122.466 121.300 -0.024 0.000 2.350 139 W HA -0.111 4.547 4.660 -0.002 0.000 0.289 139 W C 1.813 178.263 176.519 -0.116 0.000 1.215 139 W CA 1.041 58.374 57.345 -0.020 0.000 1.236 139 W CB -0.151 29.304 29.460 -0.009 0.000 1.130 139 W HN 0.216 nan 8.180 nan 0.000 0.541 140 R N -1.977 118.494 120.500 -0.050 0.000 2.446 140 R HA 0.112 4.451 4.340 -0.002 0.000 0.254 140 R C -0.055 175.799 176.300 -0.742 0.000 0.918 140 R CA 0.239 56.116 56.100 -0.372 0.000 1.069 140 R CB 0.231 30.262 30.300 -0.449 0.000 1.194 140 R HN 0.193 nan 8.270 nan 0.000 0.534 141 H N -0.279 118.627 119.070 -0.274 0.000 2.924 141 H HA 0.135 4.690 4.556 -0.002 0.000 0.229 141 H C -0.896 174.098 175.328 -0.557 0.000 1.345 141 H CA -0.875 54.897 56.048 -0.461 0.000 1.044 141 H CB -0.365 28.930 29.762 -0.779 0.000 2.221 141 H HN -0.016 nan 8.280 nan 0.000 0.574 142 F N 1.721 121.491 119.950 -0.299 0.000 2.602 142 F HA 0.277 4.803 4.527 -0.002 0.000 0.385 142 F C 1.528 177.267 175.800 -0.102 0.000 1.063 142 F CA 2.119 60.006 58.000 -0.189 0.000 1.233 142 F CB 0.572 39.529 39.000 -0.071 0.000 1.067 142 F HN 0.564 nan 8.300 nan 0.000 0.564 143 G N 3.346 111.955 108.800 -0.319 0.000 2.199 143 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.254 143 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.254 143 G C 0.233 175.128 174.900 -0.008 0.000 0.982 143 G CA -0.070 44.989 45.100 -0.068 0.000 0.632 143 G HN 1.231 nan 8.290 nan 0.000 0.529 144 A N -0.107 122.695 122.820 -0.029 0.000 2.366 144 A HA 0.627 4.946 4.320 -0.002 0.000 0.249 144 A C 0.427 178.139 177.584 0.213 0.000 1.084 144 A CA 0.510 52.603 52.037 0.095 0.000 0.794 144 A CB 0.426 19.464 19.000 0.064 0.000 1.034 144 A HN 0.532 nan 8.150 nan 0.000 0.491 145 E N 0.425 120.752 120.200 0.212 0.000 2.070 145 E HA 0.281 4.630 4.350 -0.002 0.000 0.282 145 E C -1.119 175.614 176.600 0.222 0.000 1.104 145 E CA 0.045 56.554 56.400 0.183 0.000 0.876 145 E CB -0.182 29.593 29.700 0.125 0.000 1.055 145 E HN 0.422 nan 8.360 nan 0.000 0.401 146 Y N 4.964 125.255 120.300 -0.016 0.000 2.511 146 Y HA 0.096 4.645 4.550 -0.001 0.000 0.332 146 Y C 0.841 176.697 175.900 -0.074 0.000 1.177 146 Y CA 0.495 58.435 58.100 -0.267 0.000 1.422 146 Y CB 0.520 38.621 38.460 -0.598 0.000 1.271 146 Y HN 0.516 nan 8.280 nan 0.000 0.550 147 R N 2.422 122.542 120.500 -0.634 0.000 1.895 147 R HA 0.235 4.574 4.340 -0.002 0.000 0.129 147 R C -0.663 175.277 176.300 -0.600 0.000 2.021 147 R CA 0.390 56.245 56.100 -0.408 0.000 1.709 147 R CB -0.826 29.314 30.300 -0.266 0.000 1.397 147 R HN 0.820 nan 8.270 nan 0.000 0.484 148 D N -0.753 119.322 120.400 -0.540 0.000 2.553 148 D HA 0.183 4.822 4.640 -0.002 0.000 0.249 148 D C 0.855 176.965 176.300 -0.317 0.000 1.062 148 D CA -0.626 53.172 54.000 -0.337 0.000 1.085 148 D CB 0.697 41.396 40.800 -0.167 0.000 1.350 148 D HN 0.211 nan 8.370 nan 0.000 0.575 149 M N -1.618 117.938 119.600 -0.074 0.000 2.682 149 M HA 0.256 4.735 4.480 -0.002 0.000 0.235 149 M C 0.164 176.464 176.300 0.000 0.000 1.114 149 M CA 0.768 56.088 55.300 0.033 0.000 1.053 149 M CB 0.120 32.773 32.600 0.090 0.000 1.599 149 M HN 0.232 nan 8.290 nan 0.000 0.520 150 E N 0.791 120.942 120.200 -0.081 0.000 2.539 150 E HA 0.216 4.565 4.350 -0.002 0.000 0.215 150 E C 0.017 176.507 176.600 -0.183 0.000 0.965 150 E CA 0.034 56.382 56.400 -0.088 0.000 1.019 150 E CB 0.781 30.440 29.700 -0.068 0.000 1.059 150 E HN 0.498 nan 8.360 nan 0.000 0.496 151 S N 1.574 117.079 115.700 -0.325 0.000 2.580 151 S HA 0.032 4.501 4.470 -0.002 0.000 0.261 151 S C 0.187 174.404 174.600 -0.638 0.000 1.366 151 S CA -0.066 57.803 58.200 -0.551 0.000 0.996 151 S CB 0.612 63.284 63.200 -0.880 0.000 0.902 151 S HN 0.069 nan 8.310 nan 0.000 0.566 152 D N -0.373 119.652 120.400 -0.626 0.000 2.381 152 D HA 0.287 4.926 4.640 -0.002 0.000 0.235 152 D C -1.073 174.896 176.300 -0.551 0.000 1.068 152 D CA -0.482 53.256 54.000 -0.437 0.000 0.832 152 D CB 0.380 41.045 40.800 -0.224 0.000 1.101 152 D HN 0.534 nan 8.370 nan 0.000 0.515 153 Y N 1.212 121.393 120.300 -0.198 0.000 2.636 153 Y HA 0.217 4.766 4.550 -0.002 0.000 0.260 153 Y C 0.996 176.730 175.900 -0.278 0.000 1.177 153 Y CA -0.650 57.248 58.100 -0.338 0.000 1.209 153 Y CB 0.494 38.533 38.460 -0.702 0.000 1.166 153 Y HN 0.182 nan 8.280 nan 0.000 0.531 154 S N 0.773 116.475 115.700 0.003 0.000 2.593 154 S HA 0.157 4.626 4.470 -0.002 0.000 0.300 154 S C 1.477 176.140 174.600 0.104 0.000 1.267 154 S CA 1.080 59.337 58.200 0.094 0.000 1.065 154 S CB 0.310 63.543 63.200 0.054 0.000 0.807 154 S HN 0.904 nan 8.310 nan 0.000 0.499 155 G N 2.667 111.557 108.800 0.151 0.000 2.322 155 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.264 155 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.264 155 G C 0.034 175.014 174.900 0.134 0.000 0.992 155 G CA 0.461 45.634 45.100 0.121 0.000 0.624 155 G HN 0.698 nan 8.290 nan 0.000 0.543 156 Q N 0.355 120.248 119.800 0.154 0.000 2.340 156 Q HA 0.480 4.819 4.340 -0.002 0.000 0.249 156 Q C 0.944 177.051 176.000 0.178 0.000 0.957 156 Q CA 0.211 56.102 55.803 0.148 0.000 0.882 156 Q CB 1.224 30.062 28.738 0.166 0.000 1.235 156 Q HN 1.594 nan 8.270 nan 0.000 0.439 157 G N -0.022 108.849 108.800 0.118 0.000 2.796 157 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.226 157 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.226 157 G C -0.863 174.098 174.900 0.101 0.000 1.381 157 G CA -0.714 44.439 45.100 0.089 0.000 0.867 157 G HN 0.503 nan 8.290 nan 0.000 0.552 158 V N 1.076 121.054 119.914 0.106 0.000 2.370 158 V HA 0.400 4.519 4.120 -0.002 0.000 0.283 158 V C 0.171 176.279 176.094 0.023 0.000 1.023 158 V CA -0.149 62.195 62.300 0.072 0.000 0.857 158 V CB 1.696 33.562 31.823 0.072 0.000 0.985 158 V HN 0.785 nan 8.190 nan 0.000 0.443 159 D N 4.183 124.579 120.400 -0.007 0.000 2.498 159 D HA 0.097 4.736 4.640 -0.002 0.000 0.229 159 D C 1.221 177.500 176.300 -0.035 0.000 1.188 159 D CA 0.188 54.158 54.000 -0.049 0.000 1.028 159 D CB 0.825 41.604 40.800 -0.035 0.000 1.087 159 D HN 0.615 nan 8.370 nan 0.000 0.510 160 Q N 1.478 121.259 119.800 -0.031 0.000 2.170 160 Q HA -0.168 4.171 4.340 -0.002 0.000 0.203 160 Q C 1.737 177.693 176.000 -0.073 0.000 0.976 160 Q CA 0.753 56.522 55.803 -0.056 0.000 0.858 160 Q CB 0.269 28.964 28.738 -0.071 0.000 0.907 160 Q HN 0.422 nan 8.270 nan 0.000 0.433 161 L N 0.757 121.936 121.223 -0.073 0.000 1.988 161 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 161 L C 2.363 179.193 176.870 -0.067 0.000 1.071 161 L CA 1.927 56.711 54.840 -0.092 0.000 0.744 161 L CB -0.589 41.448 42.059 -0.036 0.000 0.893 161 L HN 0.074 nan 8.230 nan 0.000 0.433 162 Q N 0.127 119.904 119.800 -0.040 0.000 2.096 162 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 162 Q C 2.359 178.333 176.000 -0.044 0.000 0.982 162 Q CA 2.083 57.865 55.803 -0.035 0.000 0.850 162 Q CB -0.322 28.404 28.738 -0.019 0.000 0.901 162 Q HN 0.503 nan 8.270 nan 0.000 0.422 163 K N -1.015 119.361 120.400 -0.040 0.000 2.063 163 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 163 K C 1.878 178.451 176.600 -0.045 0.000 1.048 163 K CA 1.409 57.674 56.287 -0.037 0.000 0.928 163 K CB -0.091 32.389 32.500 -0.033 0.000 0.713 163 K HN 0.123 nan 8.250 nan 0.000 0.442 164 V N 1.532 121.413 119.914 -0.056 0.000 2.261 164 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 164 V C 2.237 178.261 176.094 -0.117 0.000 1.047 164 V CA 1.820 64.082 62.300 -0.064 0.000 1.015 164 V CB -0.297 31.486 31.823 -0.067 0.000 0.642 164 V HN 0.325 nan 8.190 nan 0.000 0.446 165 I N -0.009 120.481 120.570 -0.133 0.000 2.099 165 I HA -0.275 3.894 4.170 -0.002 0.000 0.239 165 I C 2.389 178.450 176.117 -0.093 0.000 1.066 165 I CA 1.901 63.122 61.300 -0.132 0.000 1.324 165 I CB -0.671 37.268 38.000 -0.100 0.000 1.037 165 I HN 0.335 nan 8.210 nan 0.000 0.401 166 D N 0.649 121.008 120.400 -0.068 0.000 2.126 166 D HA -0.181 4.458 4.640 -0.002 0.000 0.190 166 D C 2.174 178.443 176.300 -0.051 0.000 1.001 166 D CA 2.007 55.975 54.000 -0.052 0.000 0.841 166 D CB -0.597 40.180 40.800 -0.039 0.000 0.949 166 D HN 0.309 nan 8.370 nan 0.000 0.446 167 T N 1.546 116.071 114.554 -0.048 0.000 2.720 167 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 167 T C 1.984 176.656 174.700 -0.046 0.000 1.037 167 T CA 0.518 62.595 62.100 -0.038 0.000 1.144 167 T CB -0.111 68.743 68.868 -0.025 0.000 0.864 167 T HN 0.101 nan 8.240 nan 0.000 0.444 168 I N 1.433 121.963 120.570 -0.066 0.000 2.335 168 I HA -0.162 4.007 4.170 -0.002 0.000 0.251 168 I C 2.154 178.230 176.117 -0.069 0.000 1.129 168 I CA 1.609 62.864 61.300 -0.075 0.000 1.402 168 I CB -0.821 37.109 38.000 -0.117 0.000 1.069 168 I HN 0.367 nan 8.210 nan 0.000 0.424 169 K N 0.167 120.527 120.400 -0.066 0.000 2.067 169 K HA -0.058 4.261 4.320 -0.002 0.000 0.203 169 K C 2.053 178.624 176.600 -0.048 0.000 1.048 169 K CA 1.739 57.990 56.287 -0.059 0.000 0.954 169 K CB -0.274 32.191 32.500 -0.059 0.000 0.737 169 K HN 0.398 nan 8.250 nan 0.000 0.444 170 T N 0.791 115.319 114.554 -0.043 0.000 2.812 170 T HA -0.058 4.291 4.350 -0.002 0.000 0.264 170 T C 0.639 175.319 174.700 -0.034 0.000 1.042 170 T CA 0.716 62.795 62.100 -0.035 0.000 1.140 170 T CB -0.204 68.645 68.868 -0.030 0.000 0.870 170 T HN 0.146 nan 8.240 nan 0.000 0.445 171 N N 0.835 119.513 118.700 -0.036 0.000 2.710 171 N HA 0.200 4.939 4.740 -0.002 0.000 0.244 171 N C -2.765 172.720 175.510 -0.042 0.000 1.321 171 N CA -1.452 51.577 53.050 -0.036 0.000 0.758 171 N CB 1.476 39.947 38.487 -0.027 0.000 1.284 171 N HN 0.146 nan 8.380 nan 0.000 0.530 172 P HA -0.128 nan 4.420 nan 0.000 0.219 172 P C 0.286 177.529 177.300 -0.095 0.000 1.146 172 P CA 1.058 64.114 63.100 -0.074 0.000 0.808 172 P CB 0.443 32.092 31.700 -0.085 0.000 0.779 173 D N -0.236 120.113 120.400 -0.084 0.000 2.371 173 D HA -0.054 4.585 4.640 -0.002 0.000 0.221 173 D C 0.744 177.017 176.300 -0.046 0.000 0.986 173 D CA 0.521 54.467 54.000 -0.090 0.000 0.899 173 D CB -0.488 40.274 40.800 -0.063 0.000 0.902 173 D HN 0.296 nan 8.370 nan 0.000 0.530 174 D N 0.909 121.292 120.400 -0.027 0.000 2.525 174 D HA -0.072 4.567 4.640 -0.002 0.000 0.235 174 D C 0.565 176.883 176.300 0.030 0.000 1.137 174 D CA 0.331 54.332 54.000 0.000 0.000 0.868 174 D CB 0.729 41.530 40.800 0.001 0.000 1.180 174 D HN 0.056 nan 8.370 nan 0.000 0.465 175 R N 2.801 123.324 120.500 0.039 0.000 2.552 175 R HA 0.133 4.472 4.340 -0.002 0.000 0.314 175 R C 0.336 176.661 176.300 0.042 0.000 1.041 175 R CA -0.185 55.952 56.100 0.062 0.000 1.076 175 R CB 0.541 30.876 30.300 0.058 0.000 1.290 175 R HN 0.127 nan 8.270 nan 0.000 0.563 176 R N 0.222 120.743 120.500 0.034 0.000 2.596 176 R HA 0.272 4.611 4.340 -0.002 0.000 0.369 176 R C -0.126 176.192 176.300 0.031 0.000 1.042 176 R CA -0.039 56.072 56.100 0.019 0.000 1.120 176 R CB 0.427 30.730 30.300 0.004 0.000 1.353 176 R HN 0.071 nan 8.270 nan 0.000 0.564 177 I N 1.935 122.545 120.570 0.067 0.000 2.349 177 I HA 0.172 4.341 4.170 -0.002 0.000 0.302 177 I C -0.200 175.994 176.117 0.129 0.000 1.180 177 I CA 0.529 61.898 61.300 0.114 0.000 1.405 177 I CB -0.244 37.861 38.000 0.176 0.000 1.474 177 I HN -0.024 nan 8.210 nan 0.000 0.632 178 I N 5.427 126.035 120.570 0.062 0.000 2.647 178 I HA 0.464 4.633 4.170 -0.002 0.000 0.295 178 I C -0.390 175.723 176.117 -0.006 0.000 1.078 178 I CA -0.652 60.656 61.300 0.012 0.000 1.048 178 I CB 2.605 40.590 38.000 -0.024 0.000 1.239 178 I HN 0.408 nan 8.210 nan 0.000 0.421 179 M N 5.311 124.898 119.600 -0.022 0.000 2.142 179 M HA 0.353 4.832 4.480 -0.002 0.000 0.299 179 M C -1.452 174.856 176.300 0.012 0.000 0.960 179 M CA -0.372 54.895 55.300 -0.056 0.000 0.920 179 M CB 1.704 34.214 32.600 -0.150 0.000 1.541 179 M HN 0.663 nan 8.290 nan 0.000 0.429 180 C N 3.267 122.570 119.300 0.006 0.000 2.329 180 C HA 0.783 5.242 4.460 -0.002 0.000 0.329 180 C C 1.176 176.360 174.990 0.323 0.000 1.275 180 C CA -0.074 59.020 59.018 0.127 0.000 1.726 180 C CB 0.638 28.386 27.740 0.014 0.000 2.291 180 C HN 0.989 nan 8.230 nan 0.000 0.514 181 A N 5.045 128.135 122.820 0.450 0.000 2.252 181 A HA 0.211 4.530 4.320 -0.002 0.000 0.213 181 A C 0.700 178.511 177.584 0.378 0.000 1.188 181 A CA -0.189 52.130 52.037 0.470 0.000 0.863 181 A CB -0.065 19.250 19.000 0.525 0.000 0.893 181 A HN 0.901 nan 8.150 nan 0.000 0.495 182 W N 2.336 123.785 121.300 0.248 0.000 2.507 182 W HA 0.332 4.991 4.660 -0.002 0.000 0.334 182 W C -0.969 175.696 176.519 0.244 0.000 1.165 182 W CA -0.427 57.031 57.345 0.188 0.000 1.460 182 W CB 0.327 29.888 29.460 0.167 0.000 1.404 182 W HN 0.184 nan 8.180 nan 0.000 0.435 183 N N 7.601 126.268 118.700 -0.054 0.000 2.621 183 N HA 0.230 4.969 4.740 -0.002 0.000 0.237 183 N C -1.885 173.491 175.510 -0.223 0.000 0.997 183 N CA -2.087 50.930 53.050 -0.055 0.000 0.918 183 N CB 1.637 39.919 38.487 -0.342 0.000 1.122 183 N HN 0.090 nan 8.380 nan 0.000 0.510 184 P HA -0.128 nan 4.420 nan 0.000 0.220 184 P C 1.219 178.487 177.300 -0.054 0.000 1.144 184 P CA 0.836 63.921 63.100 -0.026 0.000 0.800 184 P CB 0.393 32.203 31.700 0.184 0.000 0.772 185 R N -0.006 120.460 120.500 -0.057 0.000 2.127 185 R HA -0.055 4.284 4.340 -0.002 0.000 0.217 185 R C 0.613 176.857 176.300 -0.094 0.000 1.074 185 R CA 1.374 57.442 56.100 -0.053 0.000 0.991 185 R CB -0.439 29.838 30.300 -0.037 0.000 0.895 185 R HN 0.097 nan 8.270 nan 0.000 0.450 186 D N 0.549 120.852 120.400 -0.163 0.000 2.350 186 D HA 0.035 4.674 4.640 -0.002 0.000 0.213 186 D C 1.837 178.011 176.300 -0.210 0.000 1.031 186 D CA 0.050 53.938 54.000 -0.188 0.000 0.861 186 D CB 0.132 40.794 40.800 -0.230 0.000 0.926 186 D HN 0.159 nan 8.370 nan 0.000 0.520 187 L N 1.544 122.624 121.223 -0.239 0.000 2.021 187 L HA -0.166 4.173 4.340 -0.002 0.000 0.215 187 L C -0.290 176.510 176.870 -0.117 0.000 1.074 187 L CA 1.535 56.217 54.840 -0.263 0.000 0.760 187 L CB -1.610 40.262 42.059 -0.311 0.000 0.889 187 L HN 0.162 nan 8.230 nan 0.000 0.433 188 P HA -0.138 nan 4.420 nan 0.000 0.223 188 P C 1.746 179.158 177.300 0.187 0.000 1.151 188 P CA 1.316 64.449 63.100 0.054 0.000 0.787 188 P CB 0.169 31.895 31.700 0.044 0.000 0.788 189 L N -1.680 119.575 121.223 0.055 0.000 2.307 189 L HA 0.117 4.456 4.340 -0.002 0.000 0.211 189 L C 1.618 178.365 176.870 -0.204 0.000 1.099 189 L CA 0.230 55.037 54.840 -0.054 0.000 0.816 189 L CB -0.485 41.444 42.059 -0.216 0.000 0.952 189 L HN -0.040 nan 8.230 nan 0.000 0.455 190 M N -0.151 119.364 119.600 -0.142 0.000 2.239 190 M HA 0.048 4.527 4.480 -0.002 0.000 0.348 190 M C 1.380 177.728 176.300 0.081 0.000 1.239 190 M CA -0.014 55.204 55.300 -0.136 0.000 1.114 190 M CB 1.123 33.623 32.600 -0.166 0.000 1.641 190 M HN 0.055 nan 8.290 nan 0.000 0.453 191 A N 3.728 126.614 122.820 0.111 0.000 2.121 191 A HA 0.124 4.443 4.320 -0.002 0.000 0.218 191 A C 0.410 178.187 177.584 0.321 0.000 1.154 191 A CA 1.059 53.286 52.037 0.316 0.000 0.679 191 A CB -0.009 19.137 19.000 0.245 0.000 0.795 191 A HN 0.646 nan 8.150 nan 0.000 0.458 192 L N -0.311 121.041 121.223 0.215 0.000 2.588 192 L HA 0.428 4.767 4.340 -0.002 0.000 0.263 192 L C -2.816 174.107 176.870 0.089 0.000 0.935 192 L CA -1.689 53.263 54.840 0.187 0.000 0.891 192 L CB 2.204 44.381 42.059 0.196 0.000 1.318 192 L HN -0.104 nan 8.230 nan 0.000 0.409 193 P HA 0.233 nan 4.420 nan 0.000 0.271 193 P C -2.668 174.644 177.300 0.020 0.000 1.220 193 P CA -0.963 62.110 63.100 -0.045 0.000 0.768 193 P CB 0.069 31.781 31.700 0.020 0.000 0.848 194 P HA 0.007 nan 4.420 nan 0.000 0.264 194 P C 0.448 177.911 177.300 0.271 0.000 1.193 194 P CA -0.002 63.073 63.100 -0.043 0.000 0.763 194 P CB 0.557 32.124 31.700 -0.222 0.000 0.810 195 C N 1.880 121.306 119.300 0.211 0.000 2.485 195 C HA 0.012 4.471 4.460 -0.002 0.000 0.277 195 C C 1.212 176.322 174.990 0.199 0.000 1.376 195 C CA 0.335 59.441 59.018 0.146 0.000 1.759 195 C CB -1.322 26.414 27.740 -0.007 0.000 1.970 195 C HN 0.576 nan 8.230 nan 0.000 0.509 196 H N 0.548 119.943 119.070 0.542 0.000 2.821 196 H HA 0.413 4.968 4.556 -0.002 0.000 0.262 196 H C 1.039 176.653 175.328 0.477 0.000 1.402 196 H CA 0.113 56.426 56.048 0.443 0.000 1.293 196 H CB -0.004 30.060 29.762 0.503 0.000 1.533 196 H HN 0.300 nan 8.280 nan 0.000 0.528 197 A N 3.929 127.038 122.820 0.481 0.000 1.859 197 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 197 A C 0.822 178.654 177.584 0.414 0.000 1.209 197 A CA 1.993 54.307 52.037 0.462 0.000 0.639 197 A CB -0.208 19.008 19.000 0.360 0.000 0.835 197 A HN 0.609 nan 8.150 nan 0.000 0.450 198 L N -5.502 115.914 121.223 0.321 0.000 2.775 198 L HA 0.649 4.988 4.340 -0.002 0.000 0.263 198 L C -0.686 176.244 176.870 0.099 0.000 1.017 198 L CA -0.970 53.999 54.840 0.214 0.000 0.891 198 L CB 1.237 43.375 42.059 0.132 0.000 1.482 198 L HN 0.688 nan 8.230 nan 0.000 0.410 199 C N -0.134 119.170 119.300 0.007 0.000 2.712 199 C HA 0.909 5.368 4.460 -0.002 0.000 0.308 199 C C -0.562 174.275 174.990 -0.255 0.000 1.201 199 C CA -0.328 58.602 59.018 -0.146 0.000 1.554 199 C CB 1.496 29.126 27.740 -0.183 0.000 2.117 199 C HN 1.203 nan 8.230 nan 0.000 0.480 200 Q N 1.105 120.715 119.800 -0.316 0.000 2.377 200 Q HA 0.746 5.085 4.340 -0.002 0.000 0.271 200 Q C -1.927 173.841 176.000 -0.387 0.000 1.077 200 Q CA -0.450 55.201 55.803 -0.253 0.000 0.820 200 Q CB 1.614 30.293 28.738 -0.099 0.000 1.347 200 Q HN 0.743 nan 8.270 nan 0.000 0.444 201 F N 2.204 122.199 119.950 0.075 0.000 2.469 201 F HA 0.432 4.958 4.527 -0.001 0.000 0.332 201 F C -0.826 175.064 175.800 0.150 0.000 1.103 201 F CA -0.623 57.437 58.000 0.100 0.000 0.979 201 F CB 1.323 40.356 39.000 0.055 0.000 1.137 201 F HN 0.490 nan 8.300 nan 0.000 0.463 202 Y N 2.312 122.729 120.300 0.194 0.000 2.446 202 Y HA 0.788 5.337 4.550 -0.001 0.000 0.345 202 Y C -1.518 174.436 175.900 0.090 0.000 0.984 202 Y CA -1.287 56.873 58.100 0.100 0.000 1.058 202 Y CB 1.758 40.251 38.460 0.054 0.000 1.220 202 Y HN 0.321 nan 8.280 nan 0.000 0.455 203 V N 6.414 126.058 119.914 -0.451 0.000 2.569 203 V HA 0.612 4.731 4.120 -0.002 0.000 0.301 203 V C -1.425 174.362 176.094 -0.512 0.000 1.044 203 V CA -0.835 61.263 62.300 -0.338 0.000 0.874 203 V CB 1.500 33.222 31.823 -0.169 0.000 1.002 203 V HN 0.600 nan 8.190 nan 0.000 0.424 204 V N 5.501 125.217 119.914 -0.330 0.000 2.711 204 V HA 0.536 4.655 4.120 -0.002 0.000 0.304 204 V C -0.244 175.800 176.094 -0.082 0.000 1.097 204 V CA -0.496 61.666 62.300 -0.228 0.000 0.906 204 V CB 2.022 33.718 31.823 -0.211 0.000 1.015 204 V HN 0.995 nan 8.190 nan 0.000 0.427 205 N N 4.255 122.916 118.700 -0.065 0.000 2.714 205 N HA -0.177 4.562 4.740 -0.002 0.000 0.253 205 N C 0.721 176.212 175.510 -0.031 0.000 1.024 205 N CA 1.196 54.225 53.050 -0.034 0.000 0.726 205 N CB -1.137 37.344 38.487 -0.011 0.000 0.908 205 N HN 1.065 nan 8.380 nan 0.000 0.542 206 S N -2.230 113.443 115.700 -0.045 0.000 3.011 206 S HA -0.246 4.223 4.470 -0.002 0.000 0.278 206 S C 0.131 174.712 174.600 -0.032 0.000 1.300 206 S CA 1.612 59.789 58.200 -0.039 0.000 1.248 206 S CB -0.501 62.682 63.200 -0.028 0.000 1.517 206 S HN 0.675 nan 8.310 nan 0.000 0.685 207 E N 0.085 120.270 120.200 -0.026 0.000 2.191 207 E HA 0.526 4.875 4.350 -0.002 0.000 0.278 207 E C -0.525 176.079 176.600 0.007 0.000 0.972 207 E CA -0.740 55.656 56.400 -0.005 0.000 0.804 207 E CB 1.491 31.203 29.700 0.019 0.000 1.110 207 E HN 0.190 nan 8.360 nan 0.000 0.394 208 L N 2.115 123.351 121.223 0.022 0.000 2.276 208 L HA 0.340 4.679 4.340 -0.002 0.000 0.286 208 L C -0.789 176.173 176.870 0.154 0.000 1.024 208 L CA 0.024 54.907 54.840 0.071 0.000 0.826 208 L CB 1.300 43.378 42.059 0.032 0.000 1.211 208 L HN 0.315 nan 8.230 nan 0.000 0.422 209 S N 3.381 119.227 115.700 0.244 0.000 2.722 209 S HA 0.728 5.197 4.470 -0.002 0.000 0.292 209 S C -1.056 173.738 174.600 0.323 0.000 1.135 209 S CA -0.574 57.784 58.200 0.263 0.000 1.003 209 S CB 1.561 64.910 63.200 0.249 0.000 1.067 209 S HN 0.844 nan 8.310 nan 0.000 0.546 210 C N 1.708 121.157 119.300 0.248 0.000 2.811 210 C HA 0.603 5.062 4.460 -0.002 0.000 0.352 210 C C -1.233 173.788 174.990 0.052 0.000 1.098 210 C CA -0.383 58.712 59.018 0.129 0.000 1.295 210 C CB 0.845 28.728 27.740 0.239 0.000 1.758 210 C HN 0.962 nan 8.230 nan 0.000 0.488 211 Q N 3.682 123.415 119.800 -0.112 0.000 2.337 211 Q HA 0.766 5.105 4.340 -0.002 0.000 0.266 211 Q C -1.616 174.303 176.000 -0.134 0.000 1.023 211 Q CA -0.661 55.035 55.803 -0.179 0.000 0.829 211 Q CB 1.926 30.564 28.738 -0.167 0.000 1.306 211 Q HN 0.812 nan 8.270 nan 0.000 0.449 212 L N 3.691 124.842 121.223 -0.120 0.000 2.346 212 L HA 0.518 4.857 4.340 -0.002 0.000 0.274 212 L C -2.042 174.835 176.870 0.010 0.000 1.007 212 L CA -0.541 54.253 54.840 -0.078 0.000 0.818 212 L CB 1.742 43.741 42.059 -0.101 0.000 1.284 212 L HN 0.718 nan 8.230 nan 0.000 0.424 213 Y N 4.034 124.299 120.300 -0.058 0.000 2.447 213 Y HA 0.477 5.026 4.550 -0.002 0.000 0.325 213 Y C -0.939 175.001 175.900 0.067 0.000 0.976 213 Y CA -0.485 57.599 58.100 -0.027 0.000 1.280 213 Y CB 0.970 39.394 38.460 -0.061 0.000 1.104 213 Y HN 0.724 nan 8.280 nan 0.000 0.486 214 Q N 4.513 124.111 119.800 -0.337 0.000 2.307 214 Q HA 0.373 4.712 4.340 -0.002 0.000 0.262 214 Q C 0.265 176.042 176.000 -0.370 0.000 0.961 214 Q CA -1.032 54.726 55.803 -0.076 0.000 0.882 214 Q CB 1.851 30.770 28.738 0.301 0.000 1.264 214 Q HN 0.759 nan 8.270 nan 0.000 0.446 215 R N 0.878 121.284 120.500 -0.156 0.000 2.148 215 R HA 0.052 4.391 4.340 -0.002 0.000 0.227 215 R C 0.336 176.652 176.300 0.026 0.000 1.103 215 R CA 0.881 56.928 56.100 -0.087 0.000 0.983 215 R CB -0.015 30.329 30.300 0.074 0.000 0.874 215 R HN 0.433 nan 8.270 nan 0.000 0.451 216 S N -1.097 114.666 115.700 0.105 0.000 2.547 216 S HA 0.735 5.204 4.470 -0.002 0.000 0.281 216 S C -1.091 173.662 174.600 0.254 0.000 1.118 216 S CA -0.439 57.887 58.200 0.210 0.000 0.947 216 S CB 1.763 65.110 63.200 0.245 0.000 1.053 216 S HN 0.485 nan 8.310 nan 0.000 0.482 217 G N 2.294 111.274 108.800 0.300 0.000 2.753 217 G HA2 0.328 4.287 3.960 -0.002 0.000 0.282 217 G HA3 0.328 4.287 3.960 -0.002 0.000 0.282 217 G C -1.366 173.471 174.900 -0.105 0.000 1.512 217 G CA -0.489 44.716 45.100 0.175 0.000 1.076 217 G HN 0.612 nan 8.290 nan 0.000 0.545 218 D N 4.209 124.594 120.400 -0.026 0.000 2.416 218 D HA 0.038 4.677 4.640 -0.002 0.000 0.240 218 D C 1.757 178.103 176.300 0.076 0.000 1.250 218 D CA -0.570 53.387 54.000 -0.073 0.000 0.967 218 D CB 0.676 41.568 40.800 0.153 0.000 1.059 218 D HN 0.151 nan 8.370 nan 0.000 0.512 219 M N 2.388 122.009 119.600 0.035 0.000 2.192 219 M HA -0.109 4.370 4.480 -0.002 0.000 0.259 219 M C 1.918 178.372 176.300 0.257 0.000 1.071 219 M CA 1.040 56.433 55.300 0.156 0.000 1.082 219 M CB -1.397 31.223 32.600 0.033 0.000 1.373 219 M HN 0.414 nan 8.290 nan 0.000 0.408 220 G N 0.438 109.368 108.800 0.217 0.000 2.547 220 G HA2 0.088 4.047 3.960 -0.002 0.000 0.214 220 G HA3 0.088 4.047 3.960 -0.002 0.000 0.214 220 G C 0.227 175.169 174.900 0.071 0.000 1.254 220 G CA 0.079 45.253 45.100 0.124 0.000 0.817 220 G HN 0.361 nan 8.290 nan 0.000 0.551 221 L N 0.701 121.945 121.223 0.035 0.000 2.301 221 L HA 0.719 5.058 4.340 -0.002 0.000 0.278 221 L C 0.808 177.724 176.870 0.077 0.000 1.022 221 L CA 0.633 55.489 54.840 0.026 0.000 0.854 221 L CB 1.420 43.446 42.059 -0.056 0.000 1.226 221 L HN 0.517 nan 8.230 nan 0.000 0.429 222 G N 0.843 109.730 108.800 0.145 0.000 3.957 222 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.131 222 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.131 222 G C 0.709 175.792 174.900 0.306 0.000 2.236 222 G CA 0.103 45.317 45.100 0.189 0.000 1.096 222 G HN 0.125 nan 8.290 nan 0.000 0.322 223 V N 2.951 123.054 119.914 0.315 0.000 2.250 223 V HA -0.130 3.989 4.120 -0.002 0.000 0.250 223 V C 0.323 176.572 176.094 0.260 0.000 1.060 223 V CA 3.177 65.701 62.300 0.374 0.000 1.030 223 V CB -1.424 30.694 31.823 0.491 0.000 0.643 223 V HN 0.395 nan 8.190 nan 0.000 0.445 224 P HA -0.203 nan 4.420 nan 0.000 0.216 224 P C 1.699 179.058 177.300 0.097 0.000 1.150 224 P CA 1.667 64.776 63.100 0.016 0.000 0.843 224 P CB -0.120 31.562 31.700 -0.030 0.000 0.787 225 F N 0.464 120.447 119.950 0.055 0.000 2.084 225 F HA -0.159 4.367 4.527 -0.002 0.000 0.296 225 F C 1.867 177.695 175.800 0.046 0.000 1.111 225 F CA 1.616 59.657 58.000 0.069 0.000 1.224 225 F CB -0.883 38.180 39.000 0.106 0.000 0.991 225 F HN -0.154 nan 8.300 nan 0.000 0.471 226 N N 0.784 119.715 118.700 0.385 0.000 2.036 226 N HA -0.262 4.477 4.740 -0.002 0.000 0.195 226 N C 1.919 177.405 175.510 -0.040 0.000 1.037 226 N CA 2.084 55.282 53.050 0.245 0.000 0.855 226 N CB -0.331 38.347 38.487 0.319 0.000 1.033 226 N HN 0.304 nan 8.380 nan 0.000 0.423 227 I N 1.235 121.710 120.570 -0.159 0.000 2.091 227 I HA -0.333 3.836 4.170 -0.002 0.000 0.239 227 I C 2.589 178.405 176.117 -0.501 0.000 1.061 227 I CA 1.273 62.347 61.300 -0.376 0.000 1.317 227 I CB -0.591 37.157 38.000 -0.420 0.000 1.031 227 I HN 0.193 nan 8.210 nan 0.000 0.401 228 A N 0.009 122.631 122.820 -0.329 0.000 1.892 228 A HA -0.315 4.004 4.320 -0.002 0.000 0.218 228 A C 2.496 179.978 177.584 -0.171 0.000 1.188 228 A CA 2.583 54.511 52.037 -0.181 0.000 0.631 228 A CB -1.105 17.900 19.000 0.009 0.000 0.822 228 A HN 0.462 nan 8.150 nan 0.000 0.447 229 S N -1.698 113.812 115.700 -0.318 0.000 2.368 229 S HA -0.244 4.225 4.470 -0.002 0.000 0.226 229 S C 1.904 176.309 174.600 -0.325 0.000 1.044 229 S CA 2.031 60.017 58.200 -0.356 0.000 1.062 229 S CB -0.564 62.459 63.200 -0.296 0.000 0.931 229 S HN 0.617 nan 8.310 nan 0.000 0.440 230 Y N 1.206 121.303 120.300 -0.338 0.000 2.395 230 Y HA 0.228 4.777 4.550 -0.002 0.000 0.293 230 Y C 2.566 178.210 175.900 -0.426 0.000 1.123 230 Y CA 0.636 58.541 58.100 -0.326 0.000 1.227 230 Y CB -0.465 37.783 38.460 -0.353 0.000 1.012 230 Y HN 0.399 nan 8.280 nan 0.000 0.552 231 A N -0.433 122.061 122.820 -0.543 0.000 1.969 231 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 231 A C 2.068 179.667 177.584 0.027 0.000 1.169 231 A CA 1.399 53.162 52.037 -0.457 0.000 0.635 231 A CB -0.803 17.666 19.000 -0.885 0.000 0.810 231 A HN 0.437 nan 8.150 nan 0.000 0.445 232 L N -0.850 120.432 121.223 0.097 0.000 2.109 232 L HA -0.001 4.338 4.340 -0.002 0.000 0.207 232 L C 2.087 178.979 176.870 0.038 0.000 1.086 232 L CA 1.648 56.567 54.840 0.132 0.000 0.760 232 L CB -0.522 41.484 42.059 -0.088 0.000 0.910 232 L HN 0.302 nan 8.230 nan 0.000 0.437 233 L N -0.837 120.379 121.223 -0.011 0.000 2.191 233 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 233 L C 2.145 179.112 176.870 0.161 0.000 1.103 233 L CA 2.264 57.130 54.840 0.044 0.000 0.769 233 L CB -1.040 41.030 42.059 0.019 0.000 0.908 233 L HN 0.334 nan 8.230 nan 0.000 0.438 234 T N -1.762 112.932 114.554 0.233 0.000 2.812 234 T HA -0.150 4.199 4.350 -0.002 0.000 0.264 234 T C 1.685 176.502 174.700 0.195 0.000 1.042 234 T CA 1.615 63.876 62.100 0.269 0.000 1.140 234 T CB -0.458 68.590 68.868 0.299 0.000 0.870 234 T HN 0.342 nan 8.240 nan 0.000 0.445 235 Y N 1.253 121.622 120.300 0.114 0.000 2.181 235 Y HA -0.100 4.449 4.550 -0.002 0.000 0.288 235 Y C 2.582 178.585 175.900 0.171 0.000 1.146 235 Y CA 1.126 59.311 58.100 0.141 0.000 1.164 235 Y CB -0.410 38.146 38.460 0.160 0.000 0.982 235 Y HN 0.133 nan 8.280 nan 0.000 0.515 236 M N -0.515 119.247 119.600 0.270 0.000 2.065 236 M HA -0.267 4.213 4.480 -0.002 0.000 0.259 236 M C 2.087 178.608 176.300 0.367 0.000 1.071 236 M CA 1.905 57.374 55.300 0.281 0.000 1.109 236 M CB -0.630 32.028 32.600 0.096 0.000 1.313 236 M HN 0.230 nan 8.290 nan 0.000 0.408 237 I N 0.120 120.792 120.570 0.169 0.000 2.361 237 I HA -0.247 3.922 4.170 -0.002 0.000 0.251 237 I C 2.680 178.805 176.117 0.013 0.000 1.133 237 I CA 1.068 62.383 61.300 0.025 0.000 1.413 237 I CB -0.635 37.233 38.000 -0.220 0.000 1.073 237 I HN 0.289 nan 8.210 nan 0.000 0.424 238 A N 0.320 123.168 122.820 0.047 0.000 1.898 238 A HA -0.283 4.036 4.320 -0.002 0.000 0.216 238 A C 2.214 179.837 177.584 0.064 0.000 1.181 238 A CA 2.018 54.062 52.037 0.011 0.000 0.620 238 A CB -0.896 18.075 19.000 -0.048 0.000 0.819 238 A HN 0.541 nan 8.150 nan 0.000 0.442 239 H N -1.074 118.056 119.070 0.098 0.000 2.389 239 H HA 0.003 4.558 4.556 -0.002 0.000 0.299 239 H C 1.577 176.970 175.328 0.108 0.000 1.081 239 H CA 1.690 57.822 56.048 0.141 0.000 1.345 239 H CB -0.162 29.771 29.762 0.285 0.000 1.393 239 H HN 0.313 nan 8.280 nan 0.000 0.520 240 I N 0.569 121.165 120.570 0.043 0.000 2.676 240 I HA -0.134 4.035 4.170 -0.002 0.000 0.259 240 I C 1.842 177.889 176.117 -0.117 0.000 1.194 240 I CA 1.629 62.883 61.300 -0.078 0.000 1.473 240 I CB -0.200 37.827 38.000 0.044 0.000 1.096 240 I HN 0.601 nan 8.210 nan 0.000 0.443 241 T N -3.323 111.178 114.554 -0.089 0.000 3.054 241 T HA 0.373 4.722 4.350 -0.002 0.000 0.255 241 T C 1.388 176.034 174.700 -0.089 0.000 1.035 241 T CA 0.186 62.231 62.100 -0.092 0.000 0.941 241 T CB 0.087 68.900 68.868 -0.091 0.000 1.026 241 T HN 0.384 nan 8.240 nan 0.000 0.533 242 G N 1.452 110.193 108.800 -0.099 0.000 2.198 242 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.257 242 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.257 242 G C -0.229 174.640 174.900 -0.052 0.000 1.042 242 G CA 0.331 45.384 45.100 -0.079 0.000 0.791 242 G HN 0.657 nan 8.290 nan 0.000 0.502 243 L N -1.423 119.773 121.223 -0.046 0.000 2.301 243 L HA 0.644 4.983 4.340 -0.002 0.000 0.264 243 L C 0.484 177.330 176.870 -0.041 0.000 1.016 243 L CA -1.316 53.499 54.840 -0.041 0.000 0.821 243 L CB 1.591 43.622 42.059 -0.047 0.000 1.346 243 L HN -0.041 nan 8.230 nan 0.000 0.429 244 K N 1.234 121.608 120.400 -0.042 0.000 2.172 244 K HA 0.365 4.684 4.320 -0.002 0.000 0.276 244 K C -2.473 174.069 176.600 -0.096 0.000 1.013 244 K CA -1.702 54.548 56.287 -0.061 0.000 0.913 244 K CB 0.895 33.375 32.500 -0.034 0.000 1.055 244 K HN 0.181 nan 8.250 nan 0.000 0.461 245 P HA -0.060 nan 4.420 nan 0.000 0.267 245 P C -0.056 177.187 177.300 -0.094 0.000 1.209 245 P CA 0.229 63.173 63.100 -0.259 0.000 0.763 245 P CB 1.010 32.265 31.700 -0.741 0.000 0.816 246 G N 2.786 111.584 108.800 -0.003 0.000 2.766 246 G HA2 0.127 4.086 3.960 -0.002 0.000 0.206 246 G HA3 0.127 4.086 3.960 -0.002 0.000 0.206 246 G C -0.433 174.514 174.900 0.078 0.000 2.072 246 G CA 0.156 45.285 45.100 0.049 0.000 0.798 246 G HN 0.357 nan 8.290 nan 0.000 0.703 247 D N -0.840 119.627 120.400 0.112 0.000 2.340 247 D HA 0.503 5.142 4.640 -0.002 0.000 0.240 247 D C -1.657 174.758 176.300 0.192 0.000 1.001 247 D CA -0.383 53.688 54.000 0.117 0.000 0.888 247 D CB 2.530 43.362 40.800 0.053 0.000 1.310 247 D HN 0.052 nan 8.370 nan 0.000 0.474 248 F N 2.351 122.341 119.950 0.067 0.000 2.434 248 F HA 0.430 4.956 4.527 -0.002 0.000 0.355 248 F C -1.270 174.597 175.800 0.110 0.000 1.115 248 F CA -0.893 57.160 58.000 0.087 0.000 1.010 248 F CB 0.322 39.373 39.000 0.085 0.000 1.234 248 F HN 0.055 nan 8.300 nan 0.000 0.439 249 I N 5.968 126.168 120.570 -0.616 0.000 2.371 249 I HA 0.192 4.361 4.170 -0.002 0.000 0.290 249 I C -0.039 175.575 176.117 -0.838 0.000 1.028 249 I CA -0.143 60.813 61.300 -0.573 0.000 1.345 249 I CB 0.730 38.539 38.000 -0.317 0.000 1.407 249 I HN 0.567 nan 8.210 nan 0.000 0.501 250 H N 5.247 123.919 119.070 -0.663 0.000 2.581 250 H HA 0.450 5.005 4.556 -0.001 0.000 0.308 250 H C -1.018 174.188 175.328 -0.203 0.000 1.040 250 H CA -0.508 55.301 56.048 -0.397 0.000 1.231 250 H CB 0.776 30.553 29.762 0.026 0.000 1.396 250 H HN 0.558 nan 8.280 nan 0.000 0.467 251 T N 6.939 121.363 114.554 -0.216 0.000 2.786 251 T HA 0.308 4.657 4.350 -0.002 0.000 0.283 251 T C -0.328 174.106 174.700 -0.443 0.000 0.992 251 T CA -0.613 61.329 62.100 -0.263 0.000 0.954 251 T CB 0.797 69.627 68.868 -0.063 0.000 0.934 251 T HN 0.398 nan 8.240 nan 0.000 0.440 252 L N 2.127 123.060 121.223 -0.484 0.000 2.334 252 L HA 0.637 4.976 4.340 -0.002 0.000 0.276 252 L C 1.441 178.013 176.870 -0.497 0.000 1.014 252 L CA -0.479 54.066 54.840 -0.492 0.000 0.815 252 L CB 1.513 43.358 42.059 -0.357 0.000 1.268 252 L HN 0.775 nan 8.230 nan 0.000 0.428 253 G N 0.282 108.756 108.800 -0.543 0.000 2.654 253 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.215 253 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.215 253 G C -0.065 174.664 174.900 -0.285 0.000 1.310 253 G CA 0.218 45.022 45.100 -0.493 0.000 0.866 253 G HN 0.602 nan 8.290 nan 0.000 0.558 254 D N 1.214 121.666 120.400 0.086 0.000 2.479 254 D HA 0.528 5.167 4.640 -0.002 0.000 0.218 254 D C 0.053 176.504 176.300 0.253 0.000 1.131 254 D CA -0.454 53.693 54.000 0.245 0.000 0.916 254 D CB 0.438 41.377 40.800 0.232 0.000 1.022 254 D HN 0.297 nan 8.370 nan 0.000 0.515 255 A N 4.726 127.647 122.820 0.168 0.000 2.309 255 A HA 0.537 4.856 4.320 -0.002 0.000 0.290 255 A C -0.177 177.545 177.584 0.229 0.000 1.206 255 A CA -0.377 51.753 52.037 0.154 0.000 0.850 255 A CB 0.198 19.217 19.000 0.032 0.000 1.118 255 A HN 0.732 nan 8.150 nan 0.000 0.523 256 H N 0.196 119.299 119.070 0.055 0.000 2.977 256 H HA 0.699 5.254 4.556 -0.002 0.000 0.350 256 H C -1.758 173.611 175.328 0.067 0.000 1.238 256 H CA -1.557 54.505 56.048 0.023 0.000 1.124 256 H CB 1.298 31.029 29.762 -0.052 0.000 1.866 256 H HN 0.404 nan 8.280 nan 0.000 0.550 257 I N 2.196 122.811 120.570 0.076 0.000 2.517 257 I HA 0.107 4.276 4.170 -0.002 0.000 0.280 257 I C -0.874 175.296 176.117 0.089 0.000 1.061 257 I CA -0.700 60.660 61.300 0.101 0.000 1.091 257 I CB 0.871 38.922 38.000 0.086 0.000 1.205 257 I HN 0.375 nan 8.210 nan 0.000 0.459 258 Y N 5.272 125.563 120.300 -0.015 0.000 2.811 258 Y HA -0.057 4.492 4.550 -0.001 0.000 0.334 258 Y C 1.564 177.348 175.900 -0.194 0.000 1.247 258 Y CA 0.378 58.371 58.100 -0.179 0.000 1.526 258 Y CB 0.474 38.640 38.460 -0.489 0.000 1.284 258 Y HN 0.521 nan 8.280 nan 0.000 0.586 259 L N 1.980 123.204 121.223 0.002 0.000 1.991 259 L HA -0.411 3.928 4.340 -0.002 0.000 0.221 259 L C 2.130 179.017 176.870 0.027 0.000 1.079 259 L CA 2.042 56.889 54.840 0.012 0.000 0.778 259 L CB -0.559 41.506 42.059 0.009 0.000 0.893 259 L HN 0.768 nan 8.230 nan 0.000 0.437 260 N N -0.285 118.416 118.700 0.002 0.000 2.503 260 N HA -0.252 4.487 4.740 -0.002 0.000 0.189 260 N C 1.272 176.896 175.510 0.189 0.000 1.048 260 N CA 1.727 54.811 53.050 0.058 0.000 0.905 260 N CB -0.821 37.693 38.487 0.045 0.000 0.951 260 N HN 0.647 nan 8.380 nan 0.000 0.446 261 H N -0.405 118.726 119.070 0.101 0.000 2.575 261 H HA 0.312 4.867 4.556 -0.001 0.000 0.267 261 H C 1.776 177.146 175.328 0.069 0.000 0.966 261 H CA -0.360 55.739 56.048 0.085 0.000 1.165 261 H CB 0.415 30.244 29.762 0.111 0.000 1.433 261 H HN 0.113 nan 8.280 nan 0.000 0.544 262 I N 1.351 122.020 120.570 0.164 0.000 2.286 262 I HA -0.242 3.927 4.170 -0.002 0.000 0.248 262 I C 2.004 178.168 176.117 0.079 0.000 1.115 262 I CA 1.037 62.396 61.300 0.099 0.000 1.392 262 I CB -0.029 38.008 38.000 0.062 0.000 1.065 262 I HN 0.334 nan 8.210 nan 0.000 0.418 263 E N 1.359 121.608 120.200 0.081 0.000 2.006 263 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 263 E C -0.300 176.334 176.600 0.057 0.000 0.993 263 E CA 1.230 57.666 56.400 0.059 0.000 0.808 263 E CB -2.172 27.561 29.700 0.056 0.000 0.764 263 E HN 0.410 nan 8.360 nan 0.000 0.449 264 P HA -0.118 nan 4.420 nan 0.000 0.215 264 P C 1.990 179.318 177.300 0.047 0.000 1.153 264 P CA 1.156 64.285 63.100 0.048 0.000 0.853 264 P CB -0.105 31.619 31.700 0.041 0.000 0.788 265 L N -0.108 121.156 121.223 0.068 0.000 2.042 265 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 265 L C 2.926 179.823 176.870 0.046 0.000 1.076 265 L CA 1.682 56.562 54.840 0.067 0.000 0.749 265 L CB -0.852 41.260 42.059 0.087 0.000 0.893 265 L HN -0.001 nan 8.230 nan 0.000 0.432 266 K N 0.136 120.560 120.400 0.041 0.000 2.209 266 K HA -0.188 4.131 4.320 -0.002 0.000 0.204 266 K C 1.947 178.557 176.600 0.017 0.000 1.048 266 K CA 1.010 57.313 56.287 0.026 0.000 0.940 266 K CB 0.179 32.694 32.500 0.025 0.000 0.729 266 K HN 0.202 nan 8.250 nan 0.000 0.451 267 I N 0.935 121.516 120.570 0.018 0.000 2.339 267 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 267 I C 2.491 178.603 176.117 -0.008 0.000 1.096 267 I CA 1.179 62.483 61.300 0.006 0.000 1.408 267 I CB -1.260 36.747 38.000 0.011 0.000 1.092 267 I HN 0.361 nan 8.210 nan 0.000 0.423 268 Q N 1.133 120.933 119.800 -0.000 0.000 2.181 268 Q HA -0.188 4.151 4.340 -0.002 0.000 0.205 268 Q C 2.358 178.341 176.000 -0.028 0.000 0.980 268 Q CA 1.374 57.167 55.803 -0.018 0.000 0.862 268 Q CB -0.029 28.725 28.738 0.028 0.000 0.905 268 Q HN 0.471 nan 8.270 nan 0.000 0.429 269 L N 0.441 121.664 121.223 0.000 0.000 2.127 269 L HA -0.241 4.098 4.340 -0.002 0.000 0.211 269 L C 2.556 179.411 176.870 -0.025 0.000 1.089 269 L CA 0.940 55.780 54.840 0.000 0.000 0.757 269 L CB -0.406 41.659 42.059 0.010 0.000 0.899 269 L HN 0.314 nan 8.230 nan 0.000 0.434 270 Q N 0.307 120.088 119.800 -0.032 0.000 2.167 270 Q HA -0.055 4.284 4.340 -0.002 0.000 0.202 270 Q C 0.707 176.665 176.000 -0.071 0.000 0.970 270 Q CA 0.891 56.671 55.803 -0.038 0.000 0.855 270 Q CB -0.285 28.439 28.738 -0.024 0.000 0.911 270 Q HN 0.502 nan 8.270 nan 0.000 0.438 271 R N 2.267 122.687 120.500 -0.134 0.000 2.570 271 R HA 0.062 4.401 4.340 -0.002 0.000 0.277 271 R C 0.281 176.446 176.300 -0.226 0.000 1.039 271 R CA 0.053 55.995 56.100 -0.264 0.000 1.065 271 R CB 0.096 30.052 30.300 -0.574 0.000 0.964 271 R HN 0.228 nan 8.270 nan 0.000 0.428 272 E N 4.179 124.278 120.200 -0.168 0.000 2.197 272 E HA 0.275 4.624 4.350 -0.002 0.000 0.281 272 E C -2.259 174.245 176.600 -0.161 0.000 0.995 272 E CA -2.370 53.956 56.400 -0.124 0.000 0.808 272 E CB 0.966 30.632 29.700 -0.057 0.000 1.093 272 E HN 0.289 nan 8.360 nan 0.000 0.394 273 P HA -0.011 nan 4.420 nan 0.000 0.267 273 P C -0.779 176.231 177.300 -0.482 0.000 1.205 273 P CA 0.063 62.888 63.100 -0.459 0.000 0.765 273 P CB 0.685 31.926 31.700 -0.765 0.000 0.828 274 R N 4.243 124.578 120.500 -0.275 0.000 2.500 274 R HA 0.365 4.704 4.340 -0.002 0.000 0.277 274 R C -1.867 174.416 176.300 -0.029 0.000 1.026 274 R CA -2.184 53.844 56.100 -0.119 0.000 1.058 274 R CB -0.138 30.134 30.300 -0.046 0.000 1.078 274 R HN 0.426 nan 8.270 nan 0.000 0.509 275 P HA -0.175 nan 4.420 nan 0.000 0.259 275 P C -0.570 176.910 177.300 0.301 0.000 1.163 275 P CA 0.638 63.887 63.100 0.248 0.000 0.760 275 P CB 0.244 32.033 31.700 0.149 0.000 0.762 276 F N 5.945 126.081 119.950 0.311 0.000 2.602 276 F HA 0.063 4.589 4.527 -0.002 0.000 0.367 276 F C -0.796 175.086 175.800 0.137 0.000 1.126 276 F CA -1.331 56.789 58.000 0.200 0.000 1.321 276 F CB -0.749 38.281 39.000 0.049 0.000 1.094 276 F HN 0.359 nan 8.300 nan 0.000 0.594 277 P HA 0.170 nan 4.420 nan 0.000 0.286 277 P C -1.418 175.931 177.300 0.081 0.000 1.293 277 P CA -0.459 62.751 63.100 0.184 0.000 0.770 277 P CB 0.938 32.711 31.700 0.121 0.000 1.206 278 K N -0.297 120.091 120.400 -0.020 0.000 2.324 278 K HA 0.508 4.827 4.320 -0.002 0.000 0.253 278 K C -0.827 175.656 176.600 -0.195 0.000 0.932 278 K CA -0.922 55.342 56.287 -0.039 0.000 0.799 278 K CB 1.425 33.931 32.500 0.011 0.000 1.154 278 K HN 0.230 nan 8.250 nan 0.000 0.425 279 L N 2.999 124.075 121.223 -0.245 0.000 2.282 279 L HA 0.457 4.796 4.340 -0.002 0.000 0.288 279 L C -0.767 176.012 176.870 -0.151 0.000 1.033 279 L CA -0.109 54.478 54.840 -0.420 0.000 0.807 279 L CB 1.028 42.591 42.059 -0.826 0.000 1.209 279 L HN 0.636 nan 8.230 nan 0.000 0.423 280 R N 5.198 125.634 120.500 -0.107 0.000 2.534 280 R HA 0.650 4.989 4.340 -0.002 0.000 0.301 280 R C -1.418 174.851 176.300 -0.052 0.000 0.961 280 R CA -0.611 55.471 56.100 -0.029 0.000 0.871 280 R CB 1.165 31.443 30.300 -0.036 0.000 1.170 280 R HN 0.775 nan 8.270 nan 0.000 0.446 281 I N 6.757 127.280 120.570 -0.079 0.000 2.307 281 I HA 0.134 4.303 4.170 -0.002 0.000 0.289 281 I C 0.576 176.564 176.117 -0.214 0.000 1.021 281 I CA -0.444 60.691 61.300 -0.274 0.000 1.224 281 I CB 1.497 39.272 38.000 -0.375 0.000 1.376 281 I HN 0.621 nan 8.210 nan 0.000 0.470 282 L N 6.304 127.398 121.223 -0.215 0.000 2.693 282 L HA 0.242 4.581 4.340 -0.002 0.000 0.242 282 L C 0.733 177.539 176.870 -0.106 0.000 1.157 282 L CA 0.332 55.096 54.840 -0.127 0.000 0.929 282 L CB -0.725 41.272 42.059 -0.103 0.000 1.103 282 L HN 0.576 nan 8.230 nan 0.000 0.430 283 R N 0.130 120.552 120.500 -0.129 0.000 2.604 283 R HA 0.221 4.560 4.340 -0.002 0.000 0.261 283 R C -1.105 175.188 176.300 -0.012 0.000 1.080 283 R CA -0.820 55.241 56.100 -0.066 0.000 0.917 283 R CB 1.331 31.588 30.300 -0.071 0.000 1.252 283 R HN -0.252 nan 8.270 nan 0.000 0.456 284 K N 3.306 123.748 120.400 0.071 0.000 2.339 284 K HA 0.263 4.582 4.320 -0.002 0.000 0.286 284 K C -1.090 175.597 176.600 0.145 0.000 1.050 284 K CA -0.027 56.378 56.287 0.197 0.000 0.956 284 K CB 1.053 33.608 32.500 0.091 0.000 0.990 284 K HN 0.388 nan 8.250 nan 0.000 0.475 285 V N 3.923 124.033 119.914 0.326 0.000 2.715 285 V HA 0.251 4.370 4.120 -0.002 0.000 0.310 285 V C 0.934 176.938 176.094 -0.148 0.000 1.054 285 V CA -0.668 61.607 62.300 -0.043 0.000 0.928 285 V CB 1.886 33.459 31.823 -0.416 0.000 1.007 285 V HN 0.719 nan 8.190 nan 0.000 0.437 286 E N 1.443 121.539 120.200 -0.173 0.000 2.134 286 E HA 0.220 4.569 4.350 -0.002 0.000 0.194 286 E C 0.296 176.804 176.600 -0.154 0.000 0.937 286 E CA 0.619 56.931 56.400 -0.147 0.000 0.874 286 E CB 0.330 29.970 29.700 -0.101 0.000 0.853 286 E HN 0.542 nan 8.360 nan 0.000 0.471 287 K N 0.679 120.986 120.400 -0.155 0.000 2.123 287 K HA 0.332 4.651 4.320 -0.002 0.000 0.248 287 K C 1.159 177.656 176.600 -0.172 0.000 0.969 287 K CA -0.319 55.897 56.287 -0.118 0.000 0.882 287 K CB 1.973 34.432 32.500 -0.068 0.000 1.080 287 K HN -0.055 nan 8.250 nan 0.000 0.441 288 I N 1.162 121.696 120.570 -0.060 0.000 2.676 288 I HA -0.207 3.962 4.170 -0.002 0.000 0.259 288 I C 0.742 176.923 176.117 0.106 0.000 1.194 288 I CA 1.378 62.711 61.300 0.055 0.000 1.473 288 I CB 0.195 38.301 38.000 0.178 0.000 1.096 288 I HN 0.617 nan 8.210 nan 0.000 0.443 289 D N 0.557 120.986 120.400 0.048 0.000 2.348 289 D HA -0.166 4.473 4.640 -0.002 0.000 0.216 289 D C 1.093 177.420 176.300 0.046 0.000 0.970 289 D CA 0.762 54.806 54.000 0.073 0.000 0.889 289 D CB -0.001 40.830 40.800 0.052 0.000 0.912 289 D HN 0.405 nan 8.370 nan 0.000 0.524 290 D N -0.509 119.861 120.400 -0.049 0.000 2.340 290 D HA -0.059 4.580 4.640 -0.002 0.000 0.220 290 D C 0.061 176.340 176.300 -0.034 0.000 1.039 290 D CA -0.199 53.758 54.000 -0.073 0.000 0.866 290 D CB 0.024 40.734 40.800 -0.150 0.000 0.913 290 D HN -0.097 nan 8.370 nan 0.000 0.523 291 F N 1.490 121.495 119.950 0.092 0.000 2.529 291 F HA 0.221 4.747 4.527 -0.002 0.000 0.365 291 F C 1.098 176.971 175.800 0.122 0.000 1.102 291 F CA 0.096 58.172 58.000 0.127 0.000 1.271 291 F CB 0.575 39.728 39.000 0.256 0.000 1.120 291 F HN -0.367 nan 8.300 nan 0.000 0.579 292 K N 1.760 122.380 120.400 0.367 0.000 2.395 292 K HA 0.584 4.903 4.320 -0.002 0.000 0.247 292 K C 0.555 177.307 176.600 0.252 0.000 0.973 292 K CA -0.525 55.891 56.287 0.215 0.000 0.828 292 K CB 1.700 34.266 32.500 0.109 0.000 1.272 292 K HN 0.485 nan 8.250 nan 0.000 0.439 293 A N 1.427 124.344 122.820 0.162 0.000 1.940 293 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 293 A C 1.431 179.117 177.584 0.171 0.000 1.176 293 A CA 1.855 53.981 52.037 0.149 0.000 0.631 293 A CB -0.345 18.661 19.000 0.010 0.000 0.814 293 A HN 0.766 nan 8.150 nan 0.000 0.446 294 E N 0.585 120.837 120.200 0.087 0.000 2.268 294 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 294 E C 1.078 177.664 176.600 -0.022 0.000 0.995 294 E CA 1.047 57.470 56.400 0.038 0.000 0.836 294 E CB -0.211 29.499 29.700 0.017 0.000 0.763 294 E HN 0.541 nan 8.360 nan 0.000 0.491 295 D N -0.514 119.832 120.400 -0.090 0.000 2.350 295 D HA -0.048 4.591 4.640 -0.002 0.000 0.216 295 D C -0.185 175.733 176.300 -0.636 0.000 0.968 295 D CA 0.662 54.450 54.000 -0.353 0.000 0.894 295 D CB 0.051 40.611 40.800 -0.399 0.000 0.909 295 D HN 0.131 nan 8.370 nan 0.000 0.520 296 F N 0.020 119.948 119.950 -0.037 0.000 2.523 296 F HA 0.418 4.944 4.527 -0.001 0.000 0.329 296 F C 0.498 176.275 175.800 -0.039 0.000 1.061 296 F CA -0.920 57.046 58.000 -0.058 0.000 0.967 296 F CB 1.547 40.518 39.000 -0.048 0.000 1.218 296 F HN -0.408 nan 8.300 nan 0.000 0.480 297 Q N 2.837 122.685 119.800 0.081 0.000 2.334 297 Q HA 0.304 4.643 4.340 -0.002 0.000 0.249 297 Q C -1.891 173.996 176.000 -0.188 0.000 0.909 297 Q CA -0.447 55.338 55.803 -0.031 0.000 0.823 297 Q CB 1.593 30.306 28.738 -0.041 0.000 1.353 297 Q HN 0.568 nan 8.270 nan 0.000 0.433 298 I N 3.844 124.208 120.570 -0.343 0.000 2.363 298 I HA 0.156 4.325 4.170 -0.002 0.000 0.292 298 I C 0.315 176.262 176.117 -0.283 0.000 1.075 298 I CA 0.369 61.332 61.300 -0.561 0.000 1.333 298 I CB 0.850 38.245 38.000 -1.008 0.000 1.415 298 I HN 0.668 nan 8.210 nan 0.000 0.502 299 E N 5.263 125.343 120.200 -0.200 0.000 2.166 299 E HA 0.502 4.851 4.350 -0.002 0.000 0.275 299 E C 0.680 177.263 176.600 -0.028 0.000 0.941 299 E CA -0.363 55.985 56.400 -0.086 0.000 0.784 299 E CB 1.257 30.921 29.700 -0.060 0.000 1.115 299 E HN 0.819 nan 8.360 nan 0.000 0.399 300 G N 3.572 112.378 108.800 0.010 0.000 2.137 300 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.237 300 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.237 300 G C -0.546 174.418 174.900 0.106 0.000 1.002 300 G CA 0.281 45.408 45.100 0.045 0.000 0.702 300 G HN 0.582 nan 8.290 nan 0.000 0.515 301 Y N 1.723 121.986 120.300 -0.062 0.000 2.637 301 Y HA 0.411 4.960 4.550 -0.002 0.000 0.350 301 Y C 0.604 176.488 175.900 -0.026 0.000 1.069 301 Y CA -0.803 57.269 58.100 -0.047 0.000 1.397 301 Y CB 0.142 38.535 38.460 -0.112 0.000 1.163 301 Y HN 0.229 nan 8.280 nan 0.000 0.527 302 N N 9.077 127.631 118.700 -0.242 0.000 2.990 302 N HA 0.222 4.961 4.740 -0.002 0.000 0.288 302 N C -2.826 172.438 175.510 -0.410 0.000 1.624 302 N CA -1.788 51.080 53.050 -0.303 0.000 0.961 302 N CB 0.719 39.117 38.487 -0.149 0.000 1.259 302 N HN 0.384 nan 8.380 nan 0.000 0.489 303 P HA 0.066 nan 4.420 nan 0.000 0.273 303 P C -0.687 176.487 177.300 -0.211 0.000 1.250 303 P CA 0.139 62.987 63.100 -0.420 0.000 0.793 303 P CB 1.116 32.499 31.700 -0.528 0.000 1.011 304 H N -0.080 118.901 119.070 -0.148 0.000 2.511 304 H HA 0.343 4.898 4.556 -0.001 0.000 0.346 304 H C -1.676 173.609 175.328 -0.071 0.000 1.128 304 H CA -1.022 54.969 56.048 -0.095 0.000 1.342 304 H CB -0.634 29.087 29.762 -0.068 0.000 1.470 304 H HN 0.288 nan 8.280 nan 0.000 0.546 305 P HA 0.003 nan 4.420 nan 0.000 0.268 305 P C -0.267 177.054 177.300 0.035 0.000 1.204 305 P CA -0.150 62.955 63.100 0.008 0.000 0.768 305 P CB 0.580 32.275 31.700 -0.010 0.000 0.842 306 T N 0.000 114.565 114.554 0.018 0.000 3.816 306 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 306 T CA 0.000 62.110 62.100 0.016 0.000 1.349 306 T CB 0.000 68.873 68.868 0.008 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658