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 1rhd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VHQVLYRALV STKWLAESVR AGKVGPGLRV LDASWYSPGT REARKEYLER DATA SEQUENCE HVPGASFFDI EECRDKASPY EVMLPSEAGF ADYVGSLGIS NDTHVVVYNG DATA SEQUENCE DDLGSFYAPR VWWMFRVFGH RTVSVLNGGF RNWLKEGHPV TSEPSRPEPA DATA SEQUENCE IFKATLNRSL LKTYEQVLEN LESKRFQLVD SRAQGRYLGT QPEPDAVGLD DATA SEQUENCE SGHIRGSVNM PFMDFLTENG FEKSPEELRA MFEAKKVDLT KPLIATXRKG DATA SEQUENCE VTACHIALAA YLCGKPDVAI YDGSWFEWFH RAPPETWVSQ GKG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.009 0.000 1.182 1 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 1 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 2 H N 2.760 121.821 119.070 -0.015 0.000 2.812 2 H HA 0.953 5.509 4.556 0.001 0.000 0.355 2 H C 0.060 175.376 175.328 -0.020 0.000 1.207 2 H CA 0.021 56.058 56.048 -0.019 0.000 1.217 2 H CB 2.089 31.836 29.762 -0.025 0.000 1.874 2 H HN 0.579 nan 8.280 nan 0.000 0.581 3 Q N -0.221 119.680 119.800 0.168 0.000 1.683 3 Q HA 0.271 4.612 4.340 0.001 0.000 0.160 3 Q C -0.635 175.450 176.000 0.142 0.000 0.438 3 Q CA -0.498 55.362 55.803 0.095 0.000 0.652 3 Q CB 0.673 29.427 28.738 0.026 0.000 1.121 3 Q HN 0.341 nan 8.270 nan 0.000 0.179 4 V N 3.873 123.837 119.914 0.083 0.000 2.415 4 V HA 0.145 4.265 4.120 0.001 0.000 0.267 4 V C 0.387 176.526 176.094 0.075 0.000 1.042 4 V CA 0.025 62.367 62.300 0.070 0.000 1.000 4 V CB 0.047 31.909 31.823 0.065 0.000 1.015 4 V HN 0.236 nan 8.190 nan 0.000 0.478 5 L N 5.415 126.662 121.223 0.040 0.000 2.456 5 L HA 0.246 4.587 4.340 0.001 0.000 0.272 5 L C -0.130 176.852 176.870 0.186 0.000 1.189 5 L CA -0.050 54.811 54.840 0.035 0.000 0.846 5 L CB 0.226 42.221 42.059 -0.107 0.000 1.111 5 L HN 0.582 nan 8.230 nan 0.000 0.475 6 Y N 2.844 123.246 120.300 0.169 0.000 2.335 6 Y HA 0.273 4.824 4.550 0.001 0.000 0.323 6 Y C 0.477 176.494 175.900 0.194 0.000 1.224 6 Y CA -0.833 57.349 58.100 0.137 0.000 1.241 6 Y CB 0.844 39.361 38.460 0.096 0.000 1.235 6 Y HN 0.415 nan 8.280 nan 0.000 0.492 7 R N 3.193 123.312 120.500 -0.635 0.000 2.457 7 R HA 0.243 4.584 4.340 0.001 0.000 0.335 7 R C 0.263 176.371 176.300 -0.320 0.000 1.003 7 R CA 0.711 56.531 56.100 -0.468 0.000 1.003 7 R CB -0.118 29.812 30.300 -0.616 0.000 0.950 7 R HN 0.815 nan 8.270 nan 0.000 0.428 8 A N 4.687 127.466 122.820 -0.068 0.000 2.308 8 A HA 0.145 4.465 4.320 0.001 0.000 0.217 8 A C -0.200 177.271 177.584 -0.187 0.000 1.216 8 A CA 0.122 52.110 52.037 -0.082 0.000 0.864 8 A CB 0.402 19.289 19.000 -0.190 0.000 0.902 8 A HN 0.440 nan 8.150 nan 0.000 0.499 9 L N 0.192 121.320 121.223 -0.158 0.000 2.381 9 L HA 0.549 4.890 4.340 0.001 0.000 0.274 9 L C -0.627 176.146 176.870 -0.161 0.000 0.988 9 L CA -0.319 54.435 54.840 -0.143 0.000 0.824 9 L CB 2.073 44.080 42.059 -0.087 0.000 1.263 9 L HN -0.005 nan 8.230 nan 0.000 0.410 10 V N 1.661 121.485 119.914 -0.149 0.000 3.019 10 V HA 0.795 4.915 4.120 0.001 0.000 0.317 10 V C -0.003 176.079 176.094 -0.020 0.000 1.094 10 V CA -0.610 61.568 62.300 -0.203 0.000 1.000 10 V CB 2.215 33.874 31.823 -0.273 0.000 1.060 10 V HN 0.826 nan 8.190 nan 0.000 0.443 11 S N -0.012 115.729 115.700 0.068 0.000 2.704 11 S HA 0.353 4.823 4.470 0.001 0.000 0.305 11 S C 1.145 175.918 174.600 0.289 0.000 1.107 11 S CA 0.253 58.581 58.200 0.214 0.000 0.993 11 S CB 1.652 64.999 63.200 0.244 0.000 1.110 11 S HN 0.980 nan 8.310 nan 0.000 0.534 12 T N 0.030 114.803 114.554 0.364 0.000 2.674 12 T HA -0.130 4.221 4.350 0.001 0.000 0.265 12 T C 1.686 176.592 174.700 0.342 0.000 1.039 12 T CA 1.429 63.820 62.100 0.485 0.000 1.150 12 T CB -0.762 68.475 68.868 0.615 0.000 0.864 12 T HN 0.700 nan 8.240 nan 0.000 0.427 13 K N -0.286 120.269 120.400 0.258 0.000 2.103 13 K HA -0.171 4.150 4.320 0.001 0.000 0.207 13 K C 2.161 178.892 176.600 0.218 0.000 1.048 13 K CA 1.468 57.864 56.287 0.181 0.000 0.930 13 K CB -0.421 32.195 32.500 0.193 0.000 0.716 13 K HN 0.583 nan 8.250 nan 0.000 0.444 14 W N 0.855 122.219 121.300 0.107 0.000 2.335 14 W HA -0.247 4.413 4.660 0.001 0.000 0.311 14 W C 1.899 178.472 176.519 0.090 0.000 1.213 14 W CA 0.942 58.342 57.345 0.092 0.000 1.274 14 W CB -0.139 29.374 29.460 0.089 0.000 1.148 14 W HN 0.084 nan 8.180 nan 0.000 0.498 15 L N 0.443 121.991 121.223 0.542 0.000 2.068 15 L HA -0.011 4.330 4.340 0.001 0.000 0.204 15 L C 2.453 179.482 176.870 0.264 0.000 1.076 15 L CA 2.185 57.257 54.840 0.388 0.000 0.753 15 L CB -1.855 40.333 42.059 0.215 0.000 0.910 15 L HN 0.114 nan 8.230 nan 0.000 0.439 16 A N -0.276 122.752 122.820 0.346 0.000 1.884 16 A HA -0.309 4.011 4.320 0.001 0.000 0.219 16 A C 2.260 179.925 177.584 0.135 0.000 1.197 16 A CA 2.205 54.429 52.037 0.312 0.000 0.637 16 A CB -0.757 18.251 19.000 0.014 0.000 0.827 16 A HN 0.572 nan 8.150 nan 0.000 0.450 17 E N -0.624 119.614 120.200 0.064 0.000 2.204 17 E HA -0.105 4.246 4.350 0.001 0.000 0.194 17 E C 1.908 178.469 176.600 -0.065 0.000 0.989 17 E CA 1.051 57.441 56.400 -0.017 0.000 0.824 17 E CB -0.061 29.594 29.700 -0.075 0.000 0.756 17 E HN 0.539 nan 8.360 nan 0.000 0.477 18 S N -0.482 115.168 115.700 -0.083 0.000 2.461 18 S HA -0.043 4.428 4.470 0.001 0.000 0.228 18 S C 1.701 176.304 174.600 0.005 0.000 1.005 18 S CA 0.273 58.407 58.200 -0.110 0.000 0.942 18 S CB 0.271 63.390 63.200 -0.135 0.000 0.776 18 S HN 0.111 nan 8.310 nan 0.000 0.514 19 V N 2.356 122.309 119.914 0.066 0.000 2.232 19 V HA -0.146 3.975 4.120 0.001 0.000 0.239 19 V C 2.262 178.396 176.094 0.067 0.000 1.040 19 V CA 1.553 63.913 62.300 0.100 0.000 0.996 19 V CB -0.554 31.371 31.823 0.170 0.000 0.638 19 V HN 0.395 nan 8.190 nan 0.000 0.453 20 R N 0.601 121.139 120.500 0.062 0.000 2.198 20 R HA -0.260 4.081 4.340 0.001 0.000 0.258 20 R C 2.188 178.503 176.300 0.024 0.000 1.173 20 R CA 1.632 57.757 56.100 0.042 0.000 0.991 20 R CB -0.785 29.534 30.300 0.032 0.000 0.879 20 R HN 0.576 nan 8.270 nan 0.000 0.460 21 A N 0.285 123.111 122.820 0.009 0.000 1.968 21 A HA 0.114 4.434 4.320 0.001 0.000 0.217 21 A C 1.700 179.290 177.584 0.010 0.000 1.169 21 A CA 1.115 53.149 52.037 -0.005 0.000 0.638 21 A CB -0.311 18.667 19.000 -0.036 0.000 0.812 21 A HN 0.495 nan 8.150 nan 0.000 0.446 22 G N -0.830 107.985 108.800 0.024 0.000 2.182 22 G HA2 -0.258 3.702 3.960 0.001 0.000 0.248 22 G HA3 -0.258 3.702 3.960 0.001 0.000 0.248 22 G C 0.721 175.641 174.900 0.033 0.000 1.042 22 G CA 0.678 45.799 45.100 0.035 0.000 0.775 22 G HN 0.479 nan 8.290 nan 0.000 0.501 23 K N -0.779 119.637 120.400 0.027 0.000 2.288 23 K HA 0.125 4.446 4.320 0.001 0.000 0.201 23 K C 1.487 178.121 176.600 0.057 0.000 1.048 23 K CA 0.458 56.765 56.287 0.032 0.000 0.956 23 K CB 0.131 32.636 32.500 0.008 0.000 0.746 23 K HN 0.335 nan 8.250 nan 0.000 0.461 24 V N 1.462 121.413 119.914 0.061 0.000 2.509 24 V HA 0.067 4.187 4.120 0.001 0.000 0.297 24 V C 0.662 176.790 176.094 0.057 0.000 1.014 24 V CA 0.980 63.319 62.300 0.066 0.000 1.127 24 V CB 0.354 32.219 31.823 0.070 0.000 0.925 24 V HN 0.583 nan 8.190 nan 0.000 0.480 25 G N 5.947 114.781 108.800 0.058 0.000 2.325 25 G HA2 0.263 4.223 3.960 0.001 0.000 0.295 25 G HA3 0.263 4.223 3.960 0.001 0.000 0.295 25 G C -2.555 172.380 174.900 0.058 0.000 1.274 25 G CA 0.105 45.237 45.100 0.052 0.000 0.857 25 G HN 0.369 nan 8.290 nan 0.000 0.499 26 P HA -0.075 nan 4.420 nan 0.000 0.223 26 P C 1.501 178.850 177.300 0.082 0.000 1.140 26 P CA 2.001 65.139 63.100 0.063 0.000 0.783 26 P CB -0.101 31.631 31.700 0.053 0.000 0.759 27 G N 0.002 108.853 108.800 0.085 0.000 2.655 27 G HA2 0.133 4.094 3.960 0.001 0.000 0.217 27 G HA3 0.133 4.094 3.960 0.001 0.000 0.217 27 G C 0.149 175.130 174.900 0.135 0.000 1.279 27 G CA 0.035 45.200 45.100 0.108 0.000 0.870 27 G HN 0.323 nan 8.290 nan 0.000 0.560 28 L N 0.634 121.935 121.223 0.130 0.000 2.325 28 L HA 0.752 5.092 4.340 0.001 0.000 0.279 28 L C -0.849 176.058 176.870 0.061 0.000 1.054 28 L CA -0.721 54.195 54.840 0.127 0.000 0.804 28 L CB 1.443 43.607 42.059 0.175 0.000 1.200 28 L HN 0.039 nan 8.230 nan 0.000 0.436 29 R N 4.578 125.081 120.500 0.004 0.000 2.510 29 R HA 0.501 4.841 4.340 0.001 0.000 0.294 29 R C -1.663 174.572 176.300 -0.110 0.000 1.056 29 R CA -0.654 55.426 56.100 -0.033 0.000 0.918 29 R CB 1.634 31.922 30.300 -0.020 0.000 1.187 29 R HN 0.500 nan 8.270 nan 0.000 0.437 30 V N 5.311 125.162 119.914 -0.104 0.000 2.435 30 V HA 0.570 4.691 4.120 0.001 0.000 0.290 30 V C -0.166 175.804 176.094 -0.207 0.000 1.030 30 V CA -0.668 61.523 62.300 -0.182 0.000 0.881 30 V CB 1.667 33.401 31.823 -0.148 0.000 0.983 30 V HN 0.521 nan 8.190 nan 0.000 0.445 31 L N 2.633 123.660 121.223 -0.325 0.000 2.327 31 L HA 0.797 5.138 4.340 0.001 0.000 0.258 31 L C -0.843 175.643 176.870 -0.641 0.000 1.024 31 L CA -0.819 53.830 54.840 -0.319 0.000 0.825 31 L CB 1.772 43.739 42.059 -0.153 0.000 1.386 31 L HN 0.545 nan 8.230 nan 0.000 0.417 32 D N 0.901 121.032 120.400 -0.449 0.000 2.461 32 D HA 0.605 5.245 4.640 0.001 0.000 0.240 32 D C -0.919 175.300 176.300 -0.134 0.000 1.094 32 D CA -0.226 53.536 54.000 -0.397 0.000 0.868 32 D CB 1.631 42.474 40.800 0.072 0.000 1.062 32 D HN 0.877 nan 8.370 nan 0.000 0.530 33 A N 3.297 126.020 122.820 -0.161 0.000 2.412 33 A HA 0.595 4.916 4.320 0.001 0.000 0.334 33 A C -0.415 177.174 177.584 0.008 0.000 1.419 33 A CA -0.580 51.370 52.037 -0.146 0.000 0.930 33 A CB 0.042 18.829 19.000 -0.355 0.000 1.149 33 A HN 0.570 nan 8.150 nan 0.000 0.515 34 S N 0.823 116.530 115.700 0.012 0.000 2.547 34 S HA 0.719 5.190 4.470 0.001 0.000 0.281 34 S C -1.195 173.219 174.600 -0.311 0.000 1.118 34 S CA -0.588 57.549 58.200 -0.105 0.000 0.947 34 S CB 1.046 64.237 63.200 -0.015 0.000 1.053 34 S HN 0.912 nan 8.310 nan 0.000 0.482 35 W N 3.748 124.478 121.300 -0.949 0.000 2.934 35 W HA 0.603 5.264 4.660 0.002 0.000 0.333 35 W C -2.381 173.615 176.519 -0.871 0.000 1.035 35 W CA -0.559 56.186 57.345 -1.000 0.000 1.256 35 W CB 0.918 29.652 29.460 -1.211 0.000 1.306 35 W HN 0.739 nan 8.180 nan 0.000 0.430 36 Y N 2.942 122.843 120.300 -0.665 0.000 2.419 36 Y HA 0.577 5.128 4.550 0.002 0.000 0.328 36 Y C 1.042 176.227 175.900 -1.191 0.000 1.162 36 Y CA -1.248 56.445 58.100 -0.678 0.000 1.174 36 Y CB 1.154 39.395 38.460 -0.364 0.000 1.228 36 Y HN 0.164 nan 8.280 nan 0.000 0.473 37 S N 3.881 119.161 115.700 -0.700 0.000 2.566 37 S HA 0.079 4.549 4.470 0.001 0.000 0.280 37 S C -2.473 171.934 174.600 -0.322 0.000 1.343 37 S CA -0.996 56.858 58.200 -0.576 0.000 1.036 37 S CB -0.275 62.830 63.200 -0.159 0.000 0.866 37 S HN 0.394 nan 8.310 nan 0.000 0.526 38 P HA 0.053 nan 4.420 nan 0.000 0.256 38 P C 0.963 178.230 177.300 -0.055 0.000 1.173 38 P CA 1.177 64.232 63.100 -0.074 0.000 0.768 38 P CB -0.209 31.501 31.700 0.017 0.000 0.758 39 G N 2.699 111.465 108.800 -0.056 0.000 2.358 39 G HA2 -0.304 3.656 3.960 0.001 0.000 0.224 39 G HA3 -0.304 3.656 3.960 0.001 0.000 0.224 39 G C 1.125 175.993 174.900 -0.053 0.000 1.073 39 G CA 0.500 45.576 45.100 -0.040 0.000 0.635 39 G HN 0.470 nan 8.290 nan 0.000 0.509 40 T N 1.609 116.118 114.554 -0.075 0.000 2.472 40 T HA 0.187 4.538 4.350 0.001 0.000 0.249 40 T C 1.091 175.738 174.700 -0.089 0.000 1.205 40 T CA 1.664 63.713 62.100 -0.086 0.000 1.268 40 T CB -0.122 68.684 68.868 -0.104 0.000 0.872 40 T HN 0.717 nan 8.240 nan 0.000 0.393 41 R N 1.191 121.641 120.500 -0.085 0.000 2.725 41 R HA 0.421 4.762 4.340 0.001 0.000 0.277 41 R C -1.179 175.120 176.300 -0.003 0.000 0.987 41 R CA -0.735 55.339 56.100 -0.043 0.000 0.901 41 R CB 1.506 31.759 30.300 -0.079 0.000 1.207 41 R HN 0.414 nan 8.270 nan 0.000 0.463 42 E N 1.924 122.126 120.200 0.003 0.000 2.103 42 E HA 0.275 4.626 4.350 0.001 0.000 0.254 42 E C -0.023 176.589 176.600 0.020 0.000 0.940 42 E CA -0.467 55.927 56.400 -0.009 0.000 0.771 42 E CB 1.584 31.272 29.700 -0.019 0.000 1.153 42 E HN 0.729 nan 8.360 nan 0.000 0.428 43 A N 3.754 126.598 122.820 0.041 0.000 1.902 43 A HA -0.252 4.069 4.320 0.001 0.000 0.217 43 A C 2.239 179.735 177.584 -0.148 0.000 1.181 43 A CA 1.628 53.697 52.037 0.053 0.000 0.623 43 A CB -0.397 18.646 19.000 0.072 0.000 0.818 43 A HN 0.488 nan 8.150 nan 0.000 0.443 44 R N 0.707 121.024 120.500 -0.305 0.000 2.112 44 R HA -0.227 4.114 4.340 0.001 0.000 0.242 44 R C 2.099 178.258 176.300 -0.234 0.000 1.137 44 R CA 2.586 58.336 56.100 -0.583 0.000 0.944 44 R CB -0.576 29.547 30.300 -0.295 0.000 0.857 44 R HN 0.514 nan 8.270 nan 0.000 0.435 45 K N 0.247 120.588 120.400 -0.098 0.000 2.097 45 K HA -0.117 4.203 4.320 0.001 0.000 0.206 45 K C 1.821 178.428 176.600 0.013 0.000 1.049 45 K CA 1.930 58.202 56.287 -0.025 0.000 0.933 45 K CB -0.061 32.430 32.500 -0.015 0.000 0.717 45 K HN 0.399 nan 8.250 nan 0.000 0.442 46 E N -0.583 119.639 120.200 0.036 0.000 2.072 46 E HA -0.218 4.133 4.350 0.001 0.000 0.191 46 E C 1.907 178.588 176.600 0.134 0.000 0.985 46 E CA 1.387 57.842 56.400 0.092 0.000 0.801 46 E CB -0.280 29.506 29.700 0.144 0.000 0.750 46 E HN 0.498 nan 8.360 nan 0.000 0.452 47 Y N 2.257 122.551 120.300 -0.010 0.000 2.114 47 Y HA -0.208 4.343 4.550 0.001 0.000 0.284 47 Y C 2.179 178.202 175.900 0.205 0.000 1.143 47 Y CA 1.703 59.836 58.100 0.054 0.000 1.135 47 Y CB -0.391 38.012 38.460 -0.094 0.000 0.980 47 Y HN 0.026 nan 8.280 nan 0.000 0.499 48 L N -0.641 120.436 121.223 -0.243 0.000 2.551 48 L HA 0.093 4.434 4.340 0.001 0.000 0.228 48 L C 1.742 178.532 176.870 -0.135 0.000 1.153 48 L CA 1.635 56.299 54.840 -0.294 0.000 0.851 48 L CB -0.600 41.451 42.059 -0.013 0.000 0.959 48 L HN 0.274 nan 8.230 nan 0.000 0.451 49 E N 0.095 120.250 120.200 -0.075 0.000 2.216 49 E HA 0.163 4.514 4.350 0.001 0.000 0.192 49 E C 0.253 176.820 176.600 -0.055 0.000 0.973 49 E CA -0.062 56.311 56.400 -0.044 0.000 0.851 49 E CB 0.556 30.260 29.700 0.006 0.000 0.804 49 E HN 0.324 nan 8.360 nan 0.000 0.477 50 R N 0.146 120.630 120.500 -0.026 0.000 2.792 50 R HA 0.135 4.476 4.340 0.001 0.000 0.285 50 R C -1.993 174.437 176.300 0.217 0.000 1.207 50 R CA -0.227 55.907 56.100 0.056 0.000 1.091 50 R CB 0.830 31.247 30.300 0.196 0.000 1.263 50 R HN 0.177 nan 8.270 nan 0.000 0.403 51 H N -0.325 118.879 119.070 0.224 0.000 2.990 51 H HA 0.398 4.955 4.556 0.001 0.000 0.336 51 H C -0.982 174.564 175.328 0.364 0.000 1.306 51 H CA -0.765 55.394 56.048 0.185 0.000 1.118 51 H CB 0.820 30.549 29.762 -0.055 0.000 1.856 51 H HN 0.071 nan 8.280 nan 0.000 0.538 52 V N 3.333 123.601 119.914 0.590 0.000 2.694 52 V HA 0.123 4.244 4.120 0.001 0.000 0.306 52 V C -1.788 174.601 176.094 0.492 0.000 1.054 52 V CA -0.916 61.726 62.300 0.570 0.000 1.161 52 V CB 0.312 32.292 31.823 0.263 0.000 0.916 52 V HN 0.797 nan 8.190 nan 0.000 0.490 53 P HA -0.001 nan 4.420 nan 0.000 0.253 53 P C 0.811 178.252 177.300 0.234 0.000 1.170 53 P CA 1.400 64.685 63.100 0.309 0.000 0.806 53 P CB -0.002 31.863 31.700 0.275 0.000 0.775 54 G N 2.221 111.150 108.800 0.214 0.000 2.143 54 G HA2 -0.133 3.828 3.960 0.001 0.000 0.248 54 G HA3 -0.133 3.828 3.960 0.001 0.000 0.248 54 G C 0.358 175.296 174.900 0.064 0.000 0.991 54 G CA -0.015 45.158 45.100 0.122 0.000 0.689 54 G HN 0.871 nan 8.290 nan 0.000 0.522 55 A N -0.488 122.367 122.820 0.058 0.000 2.304 55 A HA 0.850 5.171 4.320 0.001 0.000 0.271 55 A C 0.658 178.239 177.584 -0.005 0.000 1.091 55 A CA 0.772 52.808 52.037 -0.002 0.000 0.812 55 A CB 0.883 19.901 19.000 0.030 0.000 1.056 55 A HN 1.047 nan 8.150 nan 0.000 0.489 56 S N -0.528 115.176 115.700 0.007 0.000 2.600 56 S HA 0.655 5.125 4.470 0.001 0.000 0.300 56 S C -0.808 173.719 174.600 -0.122 0.000 1.087 56 S CA -0.351 57.850 58.200 0.003 0.000 0.965 56 S CB 1.176 64.352 63.200 -0.040 0.000 1.089 56 S HN 0.623 nan 8.310 nan 0.000 0.496 57 F N 1.874 121.461 119.950 -0.605 0.000 2.378 57 F HA 0.678 5.205 4.527 0.001 0.000 0.325 57 F C -0.914 174.758 175.800 -0.214 0.000 1.097 57 F CA -1.398 56.173 58.000 -0.715 0.000 1.079 57 F CB 0.675 38.902 39.000 -1.287 0.000 1.240 57 F HN 0.462 nan 8.300 nan 0.000 0.519 58 F N 4.762 124.041 119.950 -1.119 0.000 2.676 58 F HA 0.271 4.799 4.527 0.001 0.000 0.371 58 F C -0.525 174.673 175.800 -1.004 0.000 1.141 58 F CA -0.963 56.605 58.000 -0.718 0.000 1.133 58 F CB 0.005 38.751 39.000 -0.423 0.000 1.376 58 F HN 0.322 nan 8.300 nan 0.000 0.491 59 D N 5.589 125.500 120.400 -0.814 0.000 2.346 59 D HA -0.014 4.627 4.640 0.001 0.000 0.267 59 D C 1.636 177.715 176.300 -0.369 0.000 1.320 59 D CA 0.429 54.146 54.000 -0.472 0.000 0.951 59 D CB 0.422 41.149 40.800 -0.121 0.000 1.079 59 D HN 0.721 nan 8.370 nan 0.000 0.509 60 I N 1.588 122.036 120.570 -0.203 0.000 2.567 60 I HA -0.150 4.021 4.170 0.001 0.000 0.257 60 I C 1.332 177.333 176.117 -0.193 0.000 1.184 60 I CA 1.316 62.535 61.300 -0.134 0.000 1.451 60 I CB 0.170 38.052 38.000 -0.198 0.000 1.089 60 I HN 0.150 nan 8.210 nan 0.000 0.441 61 E N 0.736 120.841 120.200 -0.157 0.000 2.299 61 E HA -0.118 4.233 4.350 0.001 0.000 0.193 61 E C 0.992 177.535 176.600 -0.096 0.000 0.998 61 E CA 0.701 57.036 56.400 -0.108 0.000 0.851 61 E CB 0.163 29.859 29.700 -0.007 0.000 0.795 61 E HN 0.618 nan 8.360 nan 0.000 0.492 62 E N -0.573 119.553 120.200 -0.123 0.000 2.734 62 E HA 0.100 4.450 4.350 0.001 0.000 0.211 62 E C -1.060 175.421 176.600 -0.198 0.000 0.991 62 E CA -0.069 56.275 56.400 -0.093 0.000 1.065 62 E CB 0.383 30.081 29.700 -0.003 0.000 1.047 62 E HN -0.065 nan 8.360 nan 0.000 0.470 63 C N 1.550 120.617 119.300 -0.388 0.000 3.414 63 C HA 0.592 5.053 4.460 0.001 0.000 0.208 63 C C -1.012 173.825 174.990 -0.256 0.000 1.422 63 C CA -0.378 58.255 59.018 -0.642 0.000 1.437 63 C CB -1.609 25.321 27.740 -1.351 0.000 1.850 63 C HN 0.506 nan 8.230 nan 0.000 0.481 64 R N 0.212 120.625 120.500 -0.144 0.000 2.828 64 R HA 0.318 4.659 4.340 0.001 0.000 0.280 64 R C -1.574 174.706 176.300 -0.033 0.000 1.020 64 R CA -0.655 55.414 56.100 -0.052 0.000 0.855 64 R CB 0.029 30.295 30.300 -0.057 0.000 1.278 64 R HN 0.152 nan 8.270 nan 0.000 0.495 65 D N 1.780 122.178 120.400 -0.002 0.000 2.455 65 D HA 0.073 4.714 4.640 0.001 0.000 0.234 65 D C -0.091 176.201 176.300 -0.014 0.000 1.224 65 D CA -0.375 53.626 54.000 0.002 0.000 0.999 65 D CB 0.731 41.545 40.800 0.024 0.000 1.072 65 D HN 0.542 nan 8.370 nan 0.000 0.514 66 K N 2.117 122.502 120.400 -0.025 0.000 2.665 66 K HA 0.063 4.384 4.320 0.001 0.000 0.196 66 K C 1.091 177.672 176.600 -0.030 0.000 1.021 66 K CA 0.329 56.597 56.287 -0.031 0.000 1.066 66 K CB 0.117 32.599 32.500 -0.030 0.000 0.849 66 K HN 0.301 nan 8.250 nan 0.000 0.500 67 A N 1.174 123.978 122.820 -0.026 0.000 1.993 67 A HA 0.024 4.344 4.320 0.001 0.000 0.207 67 A C 1.156 178.709 177.584 -0.051 0.000 1.224 67 A CA -0.033 51.985 52.037 -0.032 0.000 0.749 67 A CB 0.221 19.210 19.000 -0.019 0.000 0.884 67 A HN 0.275 nan 8.150 nan 0.000 0.467 68 S N 1.060 116.736 115.700 -0.041 0.000 2.560 68 S HA 0.200 4.671 4.470 0.001 0.000 0.284 68 S C -0.771 173.729 174.600 -0.168 0.000 1.327 68 S CA -0.597 57.562 58.200 -0.068 0.000 1.055 68 S CB 0.685 63.904 63.200 0.031 0.000 0.868 68 S HN 0.293 nan 8.310 nan 0.000 0.506 69 P HA -0.038 nan 4.420 nan 0.000 0.222 69 P C -0.541 176.462 177.300 -0.495 0.000 1.147 69 P CA 1.156 63.926 63.100 -0.551 0.000 0.790 69 P CB -0.129 31.062 31.700 -0.848 0.000 0.780 70 Y N 0.259 120.583 120.300 0.040 0.000 2.420 70 Y HA 0.322 4.873 4.550 0.001 0.000 0.334 70 Y C 0.883 176.718 175.900 -0.108 0.000 1.094 70 Y CA -1.796 56.338 58.100 0.058 0.000 1.126 70 Y CB 0.179 38.723 38.460 0.139 0.000 1.217 70 Y HN -0.202 nan 8.280 nan 0.000 0.462 71 E N 1.944 122.041 120.200 -0.173 0.000 2.868 71 E HA 0.109 4.460 4.350 0.001 0.000 0.246 71 E C -0.534 175.962 176.600 -0.174 0.000 0.962 71 E CA 0.115 56.340 56.400 -0.293 0.000 0.955 71 E CB 0.086 29.435 29.700 -0.585 0.000 0.903 71 E HN 0.524 nan 8.360 nan 0.000 0.524 72 V N 3.847 123.680 119.914 -0.136 0.000 4.591 72 V HA -0.283 3.837 4.120 0.001 0.000 0.449 72 V C -0.010 176.066 176.094 -0.030 0.000 0.685 72 V CA 1.029 63.274 62.300 -0.092 0.000 1.751 72 V CB -1.487 30.265 31.823 -0.119 0.000 2.089 72 V HN 0.648 nan 8.190 nan 0.000 0.491 73 M N 4.154 123.758 119.600 0.006 0.000 2.716 73 M HA 0.604 5.085 4.480 0.001 0.000 0.307 73 M C -0.215 176.124 176.300 0.066 0.000 1.223 73 M CA -1.098 54.231 55.300 0.048 0.000 0.871 73 M CB 1.834 34.473 32.600 0.066 0.000 1.739 73 M HN 0.381 nan 8.290 nan 0.000 0.475 74 L N 4.414 125.688 121.223 0.085 0.000 2.433 74 L HA 0.148 4.489 4.340 0.001 0.000 0.275 74 L C -1.493 175.463 176.870 0.143 0.000 1.128 74 L CA -1.296 53.605 54.840 0.101 0.000 0.875 74 L CB 0.160 42.196 42.059 -0.038 0.000 1.171 74 L HN 0.408 nan 8.230 nan 0.000 0.463 75 P HA -0.061 nan 4.420 nan 0.000 0.277 75 P C -0.370 177.032 177.300 0.171 0.000 1.269 75 P CA -0.291 62.892 63.100 0.138 0.000 0.840 75 P CB 0.270 32.033 31.700 0.106 0.000 1.156 76 S N -2.109 113.651 115.700 0.100 0.000 2.646 76 S HA 0.143 4.614 4.470 0.001 0.000 0.276 76 S C 1.199 175.845 174.600 0.078 0.000 1.222 76 S CA -0.548 57.705 58.200 0.089 0.000 1.014 76 S CB 0.743 63.969 63.200 0.044 0.000 0.991 76 S HN 0.421 nan 8.310 nan 0.000 0.533 77 E N 1.146 121.399 120.200 0.088 0.000 2.130 77 E HA -0.215 4.136 4.350 0.001 0.000 0.196 77 E C 2.202 178.785 176.600 -0.029 0.000 0.998 77 E CA 1.543 57.965 56.400 0.035 0.000 0.806 77 E CB -0.436 29.299 29.700 0.058 0.000 0.738 77 E HN 0.819 nan 8.360 nan 0.000 0.459 78 A N 1.042 123.859 122.820 -0.004 0.000 1.929 78 A HA -0.007 4.314 4.320 0.001 0.000 0.216 78 A C 2.376 179.945 177.584 -0.025 0.000 1.176 78 A CA 1.420 53.451 52.037 -0.011 0.000 0.628 78 A CB -0.869 18.128 19.000 -0.005 0.000 0.816 78 A HN 0.339 nan 8.150 nan 0.000 0.444 79 G N -0.613 108.173 108.800 -0.023 0.000 2.511 79 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 79 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 79 G C 1.392 176.242 174.900 -0.083 0.000 1.218 79 G CA 1.177 46.254 45.100 -0.037 0.000 0.788 79 G HN 0.396 nan 8.290 nan 0.000 0.560 80 F N 2.271 122.027 119.950 -0.323 0.000 2.025 80 F HA -0.184 4.344 4.527 0.001 0.000 0.297 80 F C 3.011 178.586 175.800 -0.375 0.000 1.171 80 F CA 2.366 60.050 58.000 -0.526 0.000 1.204 80 F CB -0.811 37.489 39.000 -1.166 0.000 0.948 80 F HN 0.282 nan 8.300 nan 0.000 0.512 81 A N -0.133 122.653 122.820 -0.057 0.000 1.923 81 A HA -0.389 3.932 4.320 0.001 0.000 0.222 81 A C 1.997 179.543 177.584 -0.063 0.000 1.258 81 A CA 2.585 54.673 52.037 0.086 0.000 0.670 81 A CB -1.505 17.596 19.000 0.169 0.000 0.834 81 A HN 0.619 nan 8.150 nan 0.000 0.470 82 D N -2.732 117.620 120.400 -0.080 0.000 2.221 82 D HA -0.113 4.527 4.640 0.001 0.000 0.204 82 D C 1.572 177.778 176.300 -0.157 0.000 0.982 82 D CA 1.414 55.359 54.000 -0.092 0.000 0.857 82 D CB -0.225 40.531 40.800 -0.075 0.000 0.934 82 D HN 0.661 nan 8.370 nan 0.000 0.475 83 Y N 0.773 120.854 120.300 -0.365 0.000 2.159 83 Y HA -0.101 4.450 4.550 0.001 0.000 0.285 83 Y C 2.292 177.896 175.900 -0.494 0.000 1.106 83 Y CA 0.880 58.708 58.100 -0.453 0.000 1.095 83 Y CB -0.716 37.389 38.460 -0.592 0.000 1.015 83 Y HN -0.238 nan 8.280 nan 0.000 0.491 84 V N 0.524 120.235 119.914 -0.338 0.000 2.277 84 V HA -0.383 3.738 4.120 0.001 0.000 0.253 84 V C 2.501 178.426 176.094 -0.280 0.000 1.067 84 V CA 2.318 64.336 62.300 -0.469 0.000 1.047 84 V CB -1.594 29.512 31.823 -1.195 0.000 0.649 84 V HN 0.695 nan 8.190 nan 0.000 0.447 85 G N -1.943 106.729 108.800 -0.215 0.000 2.422 85 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 85 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 85 G C 1.847 176.680 174.900 -0.111 0.000 1.140 85 G CA 1.063 46.126 45.100 -0.061 0.000 0.775 85 G HN 0.495 nan 8.290 nan 0.000 0.545 86 S N 0.388 115.970 115.700 -0.196 0.000 2.392 86 S HA -0.143 4.328 4.470 0.001 0.000 0.232 86 S C 1.814 176.282 174.600 -0.220 0.000 1.041 86 S CA 1.487 59.541 58.200 -0.244 0.000 1.026 86 S CB -0.304 62.648 63.200 -0.413 0.000 0.845 86 S HN 0.544 nan 8.310 nan 0.000 0.465 87 L N -0.487 120.600 121.223 -0.226 0.000 3.029 87 L HA 0.658 4.999 4.340 0.001 0.000 0.231 87 L C 0.652 177.475 176.870 -0.078 0.000 1.327 87 L CA 0.011 54.756 54.840 -0.157 0.000 1.166 87 L CB -0.214 41.743 42.059 -0.171 0.000 1.532 87 L HN 0.120 nan 8.230 nan 0.000 0.473 88 G N 1.345 110.111 108.800 -0.057 0.000 2.395 88 G HA2 -0.268 3.692 3.960 0.001 0.000 0.292 88 G HA3 -0.268 3.692 3.960 0.001 0.000 0.292 88 G C -0.124 174.789 174.900 0.022 0.000 0.953 88 G CA 0.743 45.837 45.100 -0.010 0.000 1.207 88 G HN 0.584 nan 8.290 nan 0.000 0.503 89 I N 0.147 120.739 120.570 0.036 0.000 2.436 89 I HA 0.445 4.615 4.170 0.001 0.000 0.289 89 I C 0.326 176.593 176.117 0.249 0.000 1.010 89 I CA -0.531 60.829 61.300 0.100 0.000 1.098 89 I CB 2.064 40.081 38.000 0.027 0.000 1.266 89 I HN 0.208 nan 8.210 nan 0.000 0.434 90 S N 2.872 118.750 115.700 0.297 0.000 2.766 90 S HA 0.353 4.824 4.470 0.001 0.000 0.307 90 S C 0.709 175.553 174.600 0.407 0.000 1.121 90 S CA -0.573 57.800 58.200 0.289 0.000 0.980 90 S CB 1.437 64.730 63.200 0.156 0.000 1.159 90 S HN 0.649 nan 8.310 nan 0.000 0.546 91 N N 0.522 119.323 118.700 0.168 0.000 2.515 91 N HA 0.061 4.801 4.740 0.001 0.000 0.185 91 N C -0.100 175.556 175.510 0.242 0.000 1.109 91 N CA 0.539 53.663 53.050 0.123 0.000 0.903 91 N CB 0.142 38.553 38.487 -0.127 0.000 0.969 91 N HN 0.391 nan 8.380 nan 0.000 0.450 92 D N -1.466 119.048 120.400 0.189 0.000 2.407 92 D HA -0.005 4.635 4.640 0.001 0.000 0.208 92 D C 0.219 176.604 176.300 0.142 0.000 1.083 92 D CA 0.259 54.328 54.000 0.114 0.000 0.844 92 D CB 0.363 41.207 40.800 0.073 0.000 0.967 92 D HN 0.137 nan 8.370 nan 0.000 0.506 93 T N -1.568 113.123 114.554 0.228 0.000 2.856 93 T HA 0.113 4.464 4.350 0.001 0.000 0.292 93 T C -0.138 174.722 174.700 0.267 0.000 0.980 93 T CA -0.726 61.504 62.100 0.216 0.000 1.091 93 T CB 0.963 69.943 68.868 0.186 0.000 0.936 93 T HN 0.156 nan 8.240 nan 0.000 0.503 94 H N 2.548 121.684 119.070 0.111 0.000 2.582 94 H HA 0.506 5.063 4.556 0.001 0.000 0.345 94 H C -1.090 174.262 175.328 0.039 0.000 1.104 94 H CA -0.938 55.165 56.048 0.091 0.000 1.390 94 H CB 0.897 30.756 29.762 0.162 0.000 1.461 94 H HN 0.473 nan 8.280 nan 0.000 0.551 95 V N 6.574 126.479 119.914 -0.015 0.000 2.378 95 V HA 0.142 4.263 4.120 0.001 0.000 0.288 95 V C -0.317 175.588 176.094 -0.316 0.000 1.016 95 V CA -0.764 61.370 62.300 -0.276 0.000 0.840 95 V CB 1.315 32.793 31.823 -0.575 0.000 0.994 95 V HN 0.507 nan 8.190 nan 0.000 0.431 96 V N 6.189 125.892 119.914 -0.352 0.000 2.334 96 V HA 0.499 4.619 4.120 0.001 0.000 0.281 96 V C -0.026 175.893 176.094 -0.292 0.000 1.016 96 V CA -0.369 61.755 62.300 -0.294 0.000 0.832 96 V CB 1.624 33.267 31.823 -0.301 0.000 0.999 96 V HN 0.634 nan 8.190 nan 0.000 0.439 97 V N 7.150 126.922 119.914 -0.237 0.000 3.019 97 V HA 0.946 5.066 4.120 0.001 0.000 0.317 97 V C -1.084 174.907 176.094 -0.171 0.000 1.094 97 V CA -0.280 61.834 62.300 -0.310 0.000 1.000 97 V CB 2.259 33.942 31.823 -0.234 0.000 1.060 97 V HN 0.946 nan 8.190 nan 0.000 0.443 98 Y N 1.871 122.112 120.300 -0.098 0.000 2.852 98 Y HA 0.527 5.078 4.550 0.001 0.000 0.350 98 Y C -1.285 174.607 175.900 -0.012 0.000 1.272 98 Y CA -1.621 56.447 58.100 -0.054 0.000 1.086 98 Y CB 0.279 38.705 38.460 -0.058 0.000 1.408 98 Y HN 0.778 nan 8.280 nan 0.000 0.447 99 N N -0.737 118.233 118.700 0.450 0.000 2.701 99 N HA 0.661 5.402 4.740 0.001 0.000 0.290 99 N C -0.433 175.198 175.510 0.203 0.000 1.338 99 N CA -0.770 52.470 53.050 0.317 0.000 0.799 99 N CB 2.428 41.081 38.487 0.276 0.000 1.491 99 N HN 1.129 nan 8.380 nan 0.000 0.540 100 G N -0.277 108.689 108.800 0.276 0.000 4.250 100 G HA2 0.041 4.002 3.960 0.001 0.000 0.295 100 G HA3 0.041 4.002 3.960 0.001 0.000 0.295 100 G C -0.556 174.551 174.900 0.345 0.000 1.081 100 G CA -0.228 45.044 45.100 0.287 0.000 0.854 100 G HN 0.757 nan 8.290 nan 0.000 0.524 101 D N -0.065 120.560 120.400 0.376 0.000 2.210 101 D HA 0.097 4.737 4.640 0.001 0.000 0.249 101 D C 0.496 176.891 176.300 0.159 0.000 1.062 101 D CA -0.465 53.713 54.000 0.296 0.000 0.891 101 D CB 1.312 42.388 40.800 0.460 0.000 1.186 101 D HN -0.082 nan 8.370 nan 0.000 0.432 102 D N 2.099 122.539 120.400 0.066 0.000 2.360 102 D HA -0.231 4.410 4.640 0.001 0.000 0.192 102 D C 1.842 178.196 176.300 0.089 0.000 1.025 102 D CA 0.959 54.992 54.000 0.055 0.000 0.903 102 D CB 0.140 40.958 40.800 0.029 0.000 0.900 102 D HN 0.438 nan 8.370 nan 0.000 0.452 103 L N -0.691 120.623 121.223 0.151 0.000 1.955 103 L HA -0.170 4.170 4.340 0.001 0.000 0.213 103 L C 2.200 179.152 176.870 0.137 0.000 1.072 103 L CA 2.492 57.442 54.840 0.183 0.000 0.755 103 L CB -0.769 41.478 42.059 0.313 0.000 0.888 103 L HN 0.391 nan 8.230 nan 0.000 0.432 104 G N -2.220 106.675 108.800 0.158 0.000 2.705 104 G HA2 -0.167 3.794 3.960 0.001 0.000 0.193 104 G HA3 -0.167 3.794 3.960 0.001 0.000 0.193 104 G C 0.336 175.326 174.900 0.149 0.000 1.015 104 G CA 0.167 45.320 45.100 0.087 0.000 0.743 104 G HN 0.354 nan 8.290 nan 0.000 0.476 105 S N -1.439 114.414 115.700 0.256 0.000 2.564 105 S HA 0.861 5.331 4.470 0.001 0.000 0.274 105 S C -0.460 174.443 174.600 0.504 0.000 1.124 105 S CA 0.250 58.653 58.200 0.339 0.000 0.869 105 S CB 2.036 65.458 63.200 0.369 0.000 1.105 105 S HN 1.099 nan 8.310 nan 0.000 0.472 106 F N 1.331 121.454 119.950 0.288 0.000 1.750 106 F HA 0.215 4.743 4.527 0.001 0.000 0.248 106 F C -0.095 175.665 175.800 -0.068 0.000 1.260 106 F CA 0.112 58.116 58.000 0.007 0.000 1.263 106 F CB -0.202 38.822 39.000 0.040 0.000 2.040 106 F HN 0.621 nan 8.300 nan 0.000 0.118 107 Y N 1.215 121.788 120.300 0.456 0.000 2.510 107 Y HA 0.456 5.007 4.550 0.001 0.000 0.273 107 Y C 2.217 178.170 175.900 0.088 0.000 1.119 107 Y CA 1.108 59.360 58.100 0.254 0.000 1.286 107 Y CB -0.254 38.333 38.460 0.213 0.000 1.061 107 Y HN 0.283 nan 8.280 nan 0.000 0.542 108 A N 1.615 124.563 122.820 0.213 0.000 1.849 108 A HA -0.210 4.110 4.320 0.001 0.000 0.217 108 A C 0.022 177.634 177.584 0.047 0.000 1.202 108 A CA 2.009 54.098 52.037 0.086 0.000 0.629 108 A CB -2.003 17.031 19.000 0.057 0.000 0.834 108 A HN 0.270 nan 8.150 nan 0.000 0.447 109 P HA -0.279 nan 4.420 nan 0.000 0.216 109 P C 1.557 178.981 177.300 0.207 0.000 1.157 109 P CA 1.820 64.912 63.100 -0.013 0.000 0.880 109 P CB -0.302 31.174 31.700 -0.373 0.000 0.791 110 R N 0.765 121.312 120.500 0.078 0.000 2.179 110 R HA -0.164 4.177 4.340 0.001 0.000 0.238 110 R C 2.188 178.618 176.300 0.216 0.000 1.119 110 R CA 2.092 58.250 56.100 0.095 0.000 0.915 110 R CB -1.764 28.559 30.300 0.039 0.000 0.870 110 R HN 0.098 nan 8.270 nan 0.000 0.432 111 V N 0.024 120.012 119.914 0.123 0.000 2.407 111 V HA -0.219 3.902 4.120 0.001 0.000 0.248 111 V C 2.107 178.314 176.094 0.189 0.000 1.055 111 V CA 1.721 64.035 62.300 0.023 0.000 1.049 111 V CB -0.770 30.843 31.823 -0.350 0.000 0.662 111 V HN 0.567 nan 8.190 nan 0.000 0.455 112 W N 0.400 121.725 121.300 0.042 0.000 2.304 112 W HA -0.313 4.348 4.660 0.001 0.000 0.328 112 W C 2.474 179.098 176.519 0.176 0.000 1.242 112 W CA 2.147 59.534 57.345 0.070 0.000 1.243 112 W CB -0.964 28.478 29.460 -0.029 0.000 1.170 112 W HN 0.422 nan 8.180 nan 0.000 0.460 113 W N 1.200 122.328 121.300 -0.287 0.000 2.317 113 W HA -0.334 4.327 4.660 0.001 0.000 0.318 113 W C 2.631 178.976 176.519 -0.290 0.000 1.227 113 W CA 3.288 60.273 57.345 -0.600 0.000 1.269 113 W CB -1.068 28.210 29.460 -0.302 0.000 1.155 113 W HN 0.014 nan 8.180 nan 0.000 0.484 114 M N -0.450 119.087 119.600 -0.106 0.000 2.513 114 M HA -0.390 4.091 4.480 0.001 0.000 0.256 114 M C 2.171 178.202 176.300 -0.448 0.000 1.061 114 M CA 2.718 57.803 55.300 -0.357 0.000 1.065 114 M CB -1.365 31.285 32.600 0.083 0.000 1.279 114 M HN 0.145 nan 8.290 nan 0.000 0.453 115 F N -0.116 119.760 119.950 -0.123 0.000 2.120 115 F HA -0.253 4.274 4.527 0.001 0.000 0.300 115 F C 2.548 178.255 175.800 -0.156 0.000 1.095 115 F CA 1.753 59.778 58.000 0.042 0.000 1.249 115 F CB -0.407 38.667 39.000 0.123 0.000 0.995 115 F HN 0.125 nan 8.300 nan 0.000 0.480 116 R N -0.234 120.126 120.500 -0.233 0.000 2.091 116 R HA -0.163 4.177 4.340 0.001 0.000 0.238 116 R C 2.065 178.067 176.300 -0.497 0.000 1.136 116 R CA 1.847 57.715 56.100 -0.387 0.000 0.959 116 R CB -0.912 29.025 30.300 -0.604 0.000 0.856 116 R HN 0.232 nan 8.270 nan 0.000 0.437 117 V N -0.082 119.266 119.914 -0.942 0.000 2.407 117 V HA -0.192 3.929 4.120 0.001 0.000 0.248 117 V C 1.388 177.033 176.094 -0.748 0.000 1.055 117 V CA 1.485 63.169 62.300 -1.027 0.000 1.049 117 V CB -0.577 30.257 31.823 -1.650 0.000 0.662 117 V HN 0.121 nan 8.190 nan 0.000 0.455 118 F N 1.785 121.428 119.950 -0.511 0.000 2.843 118 F HA 0.553 5.080 4.527 0.001 0.000 0.290 118 F C 1.665 177.376 175.800 -0.149 0.000 1.221 118 F CA -0.378 57.396 58.000 -0.377 0.000 1.413 118 F CB -0.988 37.638 39.000 -0.624 0.000 1.019 118 F HN 0.229 nan 8.300 nan 0.000 0.512 119 G N 1.523 110.305 108.800 -0.029 0.000 2.195 119 G HA2 -0.329 3.631 3.960 0.001 0.000 0.256 119 G HA3 -0.329 3.631 3.960 0.001 0.000 0.256 119 G C -0.492 174.477 174.900 0.115 0.000 0.817 119 G CA 0.290 45.394 45.100 0.006 0.000 1.235 119 G HN 0.682 nan 8.290 nan 0.000 0.358 120 H N 1.301 120.387 119.070 0.027 0.000 3.177 120 H HA 0.516 5.073 4.556 0.001 0.000 0.314 120 H C 1.302 176.619 175.328 -0.018 0.000 1.059 120 H CA -0.889 55.209 56.048 0.083 0.000 1.515 120 H CB 0.626 30.621 29.762 0.388 0.000 1.672 120 H HN 0.178 nan 8.280 nan 0.000 0.514 121 R N 1.272 121.555 120.500 -0.361 0.000 2.205 121 R HA -0.094 4.246 4.340 0.001 0.000 0.221 121 R C 0.491 176.393 176.300 -0.664 0.000 1.101 121 R CA 1.736 57.569 56.100 -0.445 0.000 0.869 121 R CB -1.139 28.850 30.300 -0.518 0.000 0.815 121 R HN 0.772 nan 8.270 nan 0.000 0.434 122 T N -0.292 113.645 114.554 -1.029 0.000 2.758 122 T HA 0.201 4.552 4.350 0.001 0.000 0.249 122 T C 0.128 174.799 174.700 -0.048 0.000 1.011 122 T CA -0.133 61.415 62.100 -0.920 0.000 1.301 122 T CB -0.352 68.172 68.868 -0.574 0.000 0.992 122 T HN 0.095 nan 8.240 nan 0.000 0.549 123 V N 3.513 123.592 119.914 0.276 0.000 2.735 123 V HA 0.476 4.597 4.120 0.001 0.000 0.276 123 V C -0.685 175.671 176.094 0.437 0.000 1.083 123 V CA -0.435 62.044 62.300 0.297 0.000 0.923 123 V CB 1.542 33.416 31.823 0.084 0.000 1.053 123 V HN 1.123 nan 8.190 nan 0.000 0.471 124 S N 5.091 121.041 115.700 0.416 0.000 2.607 124 S HA 0.899 5.370 4.470 0.001 0.000 0.303 124 S C -0.421 174.203 174.600 0.039 0.000 1.086 124 S CA -0.846 57.487 58.200 0.221 0.000 0.995 124 S CB 2.124 65.406 63.200 0.137 0.000 1.084 124 S HN 0.690 nan 8.310 nan 0.000 0.507 125 V N 1.379 121.213 119.914 -0.133 0.000 2.973 125 V HA 0.454 4.575 4.120 0.001 0.000 0.314 125 V C -0.265 175.759 176.094 -0.116 0.000 1.066 125 V CA -0.930 61.267 62.300 -0.171 0.000 1.021 125 V CB 1.288 32.893 31.823 -0.363 0.000 1.076 125 V HN 0.791 nan 8.190 nan 0.000 0.462 126 L N 2.961 124.158 121.223 -0.045 0.000 2.259 126 L HA 0.449 4.790 4.340 0.001 0.000 0.288 126 L C 0.109 176.979 176.870 -0.001 0.000 1.051 126 L CA 0.018 54.860 54.840 0.005 0.000 0.824 126 L CB 0.405 42.521 42.059 0.094 0.000 1.206 126 L HN 0.670 nan 8.230 nan 0.000 0.429 127 N N 3.897 122.611 118.700 0.024 0.000 2.406 127 N HA 0.441 5.182 4.740 0.001 0.000 0.265 127 N C 0.818 176.333 175.510 0.007 0.000 1.203 127 N CA 1.217 54.308 53.050 0.068 0.000 0.945 127 N CB 0.605 39.198 38.487 0.178 0.000 1.165 127 N HN 0.843 nan 8.380 nan 0.000 0.485 128 G N 1.458 110.067 108.800 -0.319 0.000 2.617 128 G HA2 0.028 3.989 3.960 0.001 0.000 0.197 128 G HA3 0.028 3.989 3.960 0.001 0.000 0.197 128 G C 0.564 175.259 174.900 -0.342 0.000 1.017 128 G CA 0.108 44.735 45.100 -0.788 0.000 0.713 128 G HN 1.171 nan 8.290 nan 0.000 0.481 129 G N -0.590 108.122 108.800 -0.147 0.000 2.804 129 G HA2 0.006 3.967 3.960 0.001 0.000 0.230 129 G HA3 0.006 3.967 3.960 0.001 0.000 0.230 129 G C 0.493 175.361 174.900 -0.053 0.000 1.386 129 G CA 0.273 45.300 45.100 -0.121 0.000 0.875 129 G HN 1.213 nan 8.290 nan 0.000 0.557 130 F N 1.391 121.127 119.950 -0.357 0.000 2.365 130 F HA 0.011 4.539 4.527 0.001 0.000 0.300 130 F C 2.722 178.552 175.800 0.051 0.000 1.090 130 F CA 1.893 59.797 58.000 -0.159 0.000 1.408 130 F CB -0.303 38.541 39.000 -0.260 0.000 1.060 130 F HN 0.670 nan 8.300 nan 0.000 0.534 131 R N 0.559 121.093 120.500 0.056 0.000 2.113 131 R HA -0.223 4.118 4.340 0.001 0.000 0.231 131 R C 1.969 178.254 176.300 -0.024 0.000 1.129 131 R CA 2.385 58.484 56.100 -0.001 0.000 0.915 131 R CB -0.933 29.359 30.300 -0.013 0.000 0.837 131 R HN 0.184 nan 8.270 nan 0.000 0.430 132 N N -0.233 118.455 118.700 -0.020 0.000 2.459 132 N HA -0.165 4.575 4.740 0.001 0.000 0.181 132 N C 1.320 176.915 175.510 0.141 0.000 1.046 132 N CA 0.932 54.005 53.050 0.038 0.000 0.904 132 N CB -0.157 38.309 38.487 -0.035 0.000 0.964 132 N HN 0.481 nan 8.380 nan 0.000 0.444 133 W N 1.257 122.531 121.300 -0.043 0.000 2.378 133 W HA -0.128 4.533 4.660 0.001 0.000 0.313 133 W C 1.677 178.130 176.519 -0.110 0.000 1.197 133 W CA 0.539 57.915 57.345 0.051 0.000 1.304 133 W CB -0.239 29.224 29.460 0.006 0.000 1.148 133 W HN -0.001 nan 8.180 nan 0.000 0.494 134 L N 1.500 122.581 121.223 -0.237 0.000 2.478 134 L HA -0.057 4.284 4.340 0.001 0.000 0.223 134 L C 2.394 179.121 176.870 -0.238 0.000 1.140 134 L CA 1.480 56.114 54.840 -0.343 0.000 0.842 134 L CB -0.670 41.163 42.059 -0.376 0.000 0.953 134 L HN -0.129 nan 8.230 nan 0.000 0.452 135 K N -0.639 119.663 120.400 -0.164 0.000 2.099 135 K HA -0.101 4.219 4.320 0.001 0.000 0.203 135 K C 1.932 178.436 176.600 -0.160 0.000 1.047 135 K CA 0.921 57.140 56.287 -0.112 0.000 0.963 135 K CB 0.024 32.503 32.500 -0.035 0.000 0.759 135 K HN 0.203 nan 8.250 nan 0.000 0.451 136 E N -0.233 119.850 120.200 -0.195 0.000 2.160 136 E HA -0.079 4.272 4.350 0.001 0.000 0.195 136 E C 0.097 176.364 176.600 -0.555 0.000 0.991 136 E CA 1.155 57.351 56.400 -0.341 0.000 0.810 136 E CB -0.006 29.477 29.700 -0.361 0.000 0.742 136 E HN 0.576 nan 8.360 nan 0.000 0.466 137 G N 1.059 109.530 108.800 -0.547 0.000 2.546 137 G HA2 -0.251 3.710 3.960 0.001 0.000 0.285 137 G HA3 -0.251 3.710 3.960 0.001 0.000 0.285 137 G C -0.832 173.710 174.900 -0.597 0.000 1.105 137 G CA 0.231 45.052 45.100 -0.465 0.000 1.189 137 G HN 0.384 nan 8.290 nan 0.000 0.534 138 H N 1.044 119.750 119.070 -0.607 0.000 2.567 138 H HA 0.592 5.149 4.556 0.001 0.000 0.345 138 H C -1.541 173.444 175.328 -0.572 0.000 1.169 138 H CA -1.437 54.146 56.048 -0.775 0.000 1.227 138 H CB 1.421 30.185 29.762 -1.664 0.000 1.607 138 H HN 0.314 nan 8.280 nan 0.000 0.534 139 P HA -0.049 nan 4.420 nan 0.000 0.269 139 P C -0.691 176.671 177.300 0.103 0.000 1.205 139 P CA 0.117 63.207 63.100 -0.017 0.000 0.780 139 P CB 0.700 32.436 31.700 0.060 0.000 0.858 140 V N -2.816 117.175 119.914 0.129 0.000 3.226 140 V HA 0.893 5.014 4.120 0.001 0.000 0.304 140 V C -0.662 175.479 176.094 0.078 0.000 1.336 140 V CA -0.725 61.705 62.300 0.217 0.000 1.066 140 V CB 1.684 33.617 31.823 0.183 0.000 1.087 140 V HN 0.805 nan 8.190 nan 0.000 0.451 141 T N -0.940 113.582 114.554 -0.054 0.000 2.792 141 T HA 0.712 5.063 4.350 0.001 0.000 0.303 141 T C -0.135 174.232 174.700 -0.556 0.000 1.310 141 T CA -0.011 61.950 62.100 -0.232 0.000 1.007 141 T CB 1.495 70.295 68.868 -0.114 0.000 1.335 141 T HN 1.875 nan 8.240 nan 0.000 0.504 142 S N -1.385 114.111 115.700 -0.340 0.000 2.901 142 S HA 0.385 4.856 4.470 0.001 0.000 0.248 142 S C -0.645 173.899 174.600 -0.093 0.000 1.021 142 S CA -0.650 57.392 58.200 -0.264 0.000 1.090 142 S CB -0.226 62.891 63.200 -0.139 0.000 1.039 142 S HN 0.664 nan 8.310 nan 0.000 0.514 143 E N 3.416 123.604 120.200 -0.020 0.000 2.158 143 E HA 0.420 4.770 4.350 0.001 0.000 0.271 143 E C -2.592 174.114 176.600 0.177 0.000 0.911 143 E CA -2.551 53.902 56.400 0.089 0.000 0.767 143 E CB 1.576 31.322 29.700 0.078 0.000 1.120 143 E HN 0.294 nan 8.360 nan 0.000 0.405 144 P HA -0.089 nan 4.420 nan 0.000 0.266 144 P C -0.973 176.375 177.300 0.080 0.000 1.186 144 P CA 0.095 63.248 63.100 0.088 0.000 0.767 144 P CB 0.550 32.288 31.700 0.062 0.000 0.820 145 S N 2.263 118.002 115.700 0.065 0.000 2.561 145 S HA 0.565 5.035 4.470 0.001 0.000 0.303 145 S C -0.095 174.525 174.600 0.033 0.000 1.110 145 S CA -0.863 57.365 58.200 0.047 0.000 1.034 145 S CB 1.815 65.032 63.200 0.029 0.000 1.010 145 S HN 0.367 nan 8.310 nan 0.000 0.482 146 R N 2.191 122.703 120.500 0.021 0.000 2.738 146 R HA 0.342 4.683 4.340 0.001 0.000 0.280 146 R C -2.393 173.906 176.300 -0.002 0.000 1.456 146 R CA -1.417 54.685 56.100 0.004 0.000 1.612 146 R CB 0.195 30.498 30.300 0.005 0.000 1.286 146 R HN 0.544 nan 8.270 nan 0.000 0.660 147 P HA -0.084 nan 4.420 nan 0.000 0.271 147 P C -0.521 176.772 177.300 -0.012 0.000 1.228 147 P CA -0.037 63.060 63.100 -0.005 0.000 0.797 147 P CB 0.812 32.506 31.700 -0.011 0.000 0.914 148 E N 1.570 121.768 120.200 -0.004 0.000 2.046 148 E HA 0.246 4.597 4.350 0.001 0.000 0.279 148 E C -1.998 174.596 176.600 -0.009 0.000 0.989 148 E CA -2.389 54.008 56.400 -0.005 0.000 0.798 148 E CB -0.236 29.467 29.700 0.004 0.000 1.086 148 E HN 0.277 nan 8.360 nan 0.000 0.399 149 P HA 0.029 nan 4.420 nan 0.000 0.267 149 P C -0.891 176.404 177.300 -0.010 0.000 1.195 149 P CA 0.067 63.147 63.100 -0.033 0.000 0.773 149 P CB 1.021 32.691 31.700 -0.050 0.000 0.837 150 A N 1.632 124.452 122.820 -0.000 0.000 2.566 150 A HA 0.710 5.031 4.320 0.001 0.000 0.291 150 A C -1.246 176.361 177.584 0.037 0.000 1.278 150 A CA -0.502 51.551 52.037 0.026 0.000 0.711 150 A CB 0.747 19.779 19.000 0.052 0.000 1.332 150 A HN 0.418 nan 8.150 nan 0.000 0.478 151 I N 0.126 120.731 120.570 0.059 0.000 2.389 151 I HA 0.561 4.732 4.170 0.001 0.000 0.288 151 I C -1.506 174.684 176.117 0.123 0.000 0.999 151 I CA -0.699 60.641 61.300 0.066 0.000 1.129 151 I CB 1.115 39.132 38.000 0.029 0.000 1.288 151 I HN 0.437 nan 8.210 nan 0.000 0.444 152 F N 7.562 127.501 119.950 -0.019 0.000 2.427 152 F HA 0.483 5.011 4.527 0.001 0.000 0.348 152 F C -0.144 175.652 175.800 -0.006 0.000 1.125 152 F CA -0.666 57.332 58.000 -0.003 0.000 0.989 152 F CB 0.776 39.760 39.000 -0.026 0.000 1.165 152 F HN 0.283 nan 8.300 nan 0.000 0.442 153 K N 5.035 125.229 120.400 -0.343 0.000 2.248 153 K HA 0.682 5.002 4.320 0.001 0.000 0.281 153 K C -0.968 175.435 176.600 -0.328 0.000 1.054 153 K CA -0.428 55.725 56.287 -0.224 0.000 0.903 153 K CB 0.903 33.301 32.500 -0.169 0.000 1.077 153 K HN 0.713 nan 8.250 nan 0.000 0.474 154 A N 3.193 125.951 122.820 -0.104 0.000 2.303 154 A HA 0.431 4.752 4.320 0.001 0.000 0.320 154 A C -0.766 176.828 177.584 0.017 0.000 1.192 154 A CA -0.567 51.452 52.037 -0.030 0.000 0.821 154 A CB 1.130 20.111 19.000 -0.031 0.000 1.188 154 A HN 0.624 nan 8.150 nan 0.000 0.492 155 T N 3.593 118.177 114.554 0.050 0.000 2.991 155 T HA 0.325 4.676 4.350 0.001 0.000 0.347 155 T C -0.154 174.572 174.700 0.043 0.000 1.122 155 T CA -0.237 61.887 62.100 0.040 0.000 1.062 155 T CB 0.271 69.136 68.868 -0.005 0.000 1.043 155 T HN 0.629 nan 8.240 nan 0.000 0.491 156 L N 3.631 124.893 121.223 0.065 0.000 2.578 156 L HA 0.196 4.537 4.340 0.001 0.000 0.279 156 L C 0.320 177.123 176.870 -0.113 0.000 1.227 156 L CA 0.338 55.127 54.840 -0.086 0.000 0.900 156 L CB 0.361 42.379 42.059 -0.069 0.000 1.144 156 L HN 0.462 nan 8.230 nan 0.000 0.496 157 N N 4.412 122.998 118.700 -0.190 0.000 2.446 157 N HA 0.241 4.982 4.740 0.001 0.000 0.265 157 N C 0.402 175.849 175.510 -0.105 0.000 0.975 157 N CA -0.385 52.590 53.050 -0.124 0.000 0.928 157 N CB 1.040 39.451 38.487 -0.127 0.000 1.160 157 N HN 0.592 nan 8.380 nan 0.000 0.495 158 R N 1.681 122.150 120.500 -0.051 0.000 2.341 158 R HA -0.001 4.340 4.340 0.001 0.000 0.213 158 R C 0.889 177.195 176.300 0.011 0.000 1.082 158 R CA 0.443 56.531 56.100 -0.020 0.000 1.017 158 R CB 0.048 30.345 30.300 -0.005 0.000 0.860 158 R HN 0.501 nan 8.270 nan 0.000 0.473 159 S N 0.682 116.394 115.700 0.020 0.000 2.362 159 S HA -0.005 4.466 4.470 0.001 0.000 0.221 159 S C 1.572 176.231 174.600 0.098 0.000 1.032 159 S CA 0.475 58.712 58.200 0.062 0.000 0.973 159 S CB 0.066 63.303 63.200 0.061 0.000 0.849 159 S HN 0.102 nan 8.310 nan 0.000 0.465 160 L N 0.807 122.098 121.223 0.113 0.000 2.551 160 L HA 0.344 4.685 4.340 0.001 0.000 0.228 160 L C 0.327 177.419 176.870 0.370 0.000 1.153 160 L CA 0.900 55.909 54.840 0.281 0.000 0.851 160 L CB -1.045 41.230 42.059 0.359 0.000 0.959 160 L HN 0.253 nan 8.230 nan 0.000 0.451 161 L N 0.042 121.387 121.223 0.204 0.000 2.381 161 L HA 0.423 4.764 4.340 0.001 0.000 0.274 161 L C -0.661 176.243 176.870 0.057 0.000 0.988 161 L CA -0.386 54.561 54.840 0.179 0.000 0.824 161 L CB 1.359 43.508 42.059 0.150 0.000 1.263 161 L HN -0.132 nan 8.230 nan 0.000 0.410 162 K N 2.871 123.289 120.400 0.030 0.000 2.378 162 K HA 0.496 4.817 4.320 0.001 0.000 0.252 162 K C -0.513 176.113 176.600 0.043 0.000 0.931 162 K CA -0.609 55.638 56.287 -0.067 0.000 0.794 162 K CB 2.283 34.632 32.500 -0.252 0.000 1.181 162 K HN 0.714 nan 8.250 nan 0.000 0.425 163 T N -1.783 112.788 114.554 0.029 0.000 2.884 163 T HA 0.129 4.479 4.350 0.001 0.000 0.277 163 T C 1.114 175.817 174.700 0.004 0.000 0.976 163 T CA -0.494 61.698 62.100 0.155 0.000 0.956 163 T CB 0.330 69.288 68.868 0.150 0.000 1.113 163 T HN 0.593 nan 8.240 nan 0.000 0.554 164 Y N 0.652 121.002 120.300 0.084 0.000 2.680 164 Y HA 0.041 4.592 4.550 0.001 0.000 0.303 164 Y C 1.843 177.772 175.900 0.048 0.000 1.166 164 Y CA 0.992 59.111 58.100 0.031 0.000 1.344 164 Y CB -0.406 38.255 38.460 0.335 0.000 1.002 164 Y HN 0.623 nan 8.280 nan 0.000 0.537 165 E N 0.046 120.243 120.200 -0.006 0.000 2.127 165 E HA -0.107 4.244 4.350 0.001 0.000 0.191 165 E C 1.894 178.402 176.600 -0.154 0.000 0.964 165 E CA 0.903 57.259 56.400 -0.074 0.000 0.832 165 E CB -0.367 29.374 29.700 0.068 0.000 0.790 165 E HN 0.700 nan 8.360 nan 0.000 0.465 166 Q N 0.949 120.659 119.800 -0.149 0.000 2.049 166 Q HA -0.017 4.323 4.340 0.001 0.000 0.198 166 Q C 2.387 178.232 176.000 -0.258 0.000 0.971 166 Q CA 1.079 56.773 55.803 -0.183 0.000 0.833 166 Q CB -0.316 28.303 28.738 -0.198 0.000 0.896 166 Q HN 0.020 nan 8.270 nan 0.000 0.434 167 V N 1.255 120.942 119.914 -0.378 0.000 2.568 167 V HA -0.217 3.904 4.120 0.001 0.000 0.253 167 V C 2.024 177.964 176.094 -0.257 0.000 1.072 167 V CA 1.310 63.323 62.300 -0.478 0.000 1.084 167 V CB -0.255 30.992 31.823 -0.959 0.000 0.676 167 V HN 0.245 nan 8.190 nan 0.000 0.469 168 L N -0.901 120.215 121.223 -0.179 0.000 2.307 168 L HA 0.049 4.389 4.340 0.001 0.000 0.211 168 L C 2.213 179.046 176.870 -0.061 0.000 1.099 168 L CA 1.477 56.285 54.840 -0.053 0.000 0.816 168 L CB -0.208 41.650 42.059 -0.336 0.000 0.952 168 L HN 0.261 nan 8.230 nan 0.000 0.455 169 E N -1.064 119.082 120.200 -0.090 0.000 2.299 169 E HA -0.162 4.188 4.350 0.001 0.000 0.193 169 E C 1.497 178.087 176.600 -0.017 0.000 0.998 169 E CA 0.472 56.844 56.400 -0.047 0.000 0.851 169 E CB 0.206 29.878 29.700 -0.046 0.000 0.795 169 E HN 0.454 nan 8.360 nan 0.000 0.492 170 N N 0.489 119.169 118.700 -0.034 0.000 2.207 170 N HA -0.097 4.644 4.740 0.001 0.000 0.182 170 N C 1.744 177.272 175.510 0.030 0.000 1.020 170 N CA 0.412 53.468 53.050 0.010 0.000 0.858 170 N CB -0.039 38.429 38.487 -0.033 0.000 0.991 170 N HN 0.081 nan 8.380 nan 0.000 0.427 171 L N 0.247 121.486 121.223 0.026 0.000 2.263 171 L HA -0.110 4.230 4.340 0.001 0.000 0.216 171 L C 1.652 178.555 176.870 0.055 0.000 1.111 171 L CA 1.368 56.246 54.840 0.064 0.000 0.773 171 L CB -0.021 42.115 42.059 0.129 0.000 0.906 171 L HN 0.220 nan 8.230 nan 0.000 0.439 172 E N -1.901 118.322 120.200 0.037 0.000 2.372 172 E HA 0.042 4.393 4.350 0.001 0.000 0.201 172 E C 2.199 178.816 176.600 0.028 0.000 0.938 172 E CA 0.486 56.903 56.400 0.028 0.000 0.944 172 E CB 0.532 30.242 29.700 0.016 0.000 0.937 172 E HN 0.327 nan 8.360 nan 0.000 0.495 173 S N 0.663 116.383 115.700 0.033 0.000 2.335 173 S HA -0.065 4.406 4.470 0.001 0.000 0.216 173 S C 0.756 175.381 174.600 0.042 0.000 1.032 173 S CA 1.278 59.502 58.200 0.041 0.000 1.000 173 S CB 0.095 63.332 63.200 0.061 0.000 0.928 173 S HN 0.197 nan 8.310 nan 0.000 0.434 174 K N -0.748 119.686 120.400 0.055 0.000 3.395 174 K HA -0.155 4.166 4.320 0.001 0.000 0.293 174 K C 0.739 177.366 176.600 0.045 0.000 1.344 174 K CA 0.802 57.120 56.287 0.051 0.000 0.864 174 K CB -0.842 31.679 32.500 0.036 0.000 1.483 174 K HN 0.547 nan 8.250 nan 0.000 0.497 175 R N -0.694 119.844 120.500 0.064 0.000 2.334 175 R HA 0.200 4.541 4.340 0.001 0.000 0.212 175 R C 0.027 176.295 176.300 -0.054 0.000 0.897 175 R CA 0.030 56.136 56.100 0.010 0.000 1.056 175 R CB 0.315 30.615 30.300 -0.001 0.000 1.046 175 R HN -0.008 nan 8.270 nan 0.000 0.513 176 F N 1.961 121.898 119.950 -0.022 0.000 2.449 176 F HA 0.358 4.886 4.527 0.001 0.000 0.342 176 F C -0.039 175.745 175.800 -0.026 0.000 1.127 176 F CA -0.949 57.035 58.000 -0.028 0.000 0.975 176 F CB 2.091 41.067 39.000 -0.040 0.000 1.146 176 F HN -0.048 nan 8.300 nan 0.000 0.444 177 Q N 2.979 122.859 119.800 0.132 0.000 2.289 177 Q HA 0.288 4.629 4.340 0.001 0.000 0.273 177 Q C -1.234 174.833 176.000 0.111 0.000 1.029 177 Q CA -0.139 55.713 55.803 0.082 0.000 0.896 177 Q CB 0.777 29.528 28.738 0.022 0.000 1.182 177 Q HN 0.514 nan 8.270 nan 0.000 0.385 178 L N 5.334 126.606 121.223 0.081 0.000 2.295 178 L HA 0.396 4.736 4.340 0.001 0.000 0.281 178 L C -1.203 175.711 176.870 0.074 0.000 1.018 178 L CA -0.329 54.550 54.840 0.066 0.000 0.841 178 L CB 1.327 43.415 42.059 0.048 0.000 1.218 178 L HN 0.401 nan 8.230 nan 0.000 0.424 179 V N 3.085 123.041 119.914 0.070 0.000 2.975 179 V HA 0.628 4.748 4.120 0.001 0.000 0.318 179 V C -0.602 175.541 176.094 0.081 0.000 1.077 179 V CA -0.815 61.533 62.300 0.079 0.000 1.000 179 V CB 1.977 33.860 31.823 0.101 0.000 1.066 179 V HN 0.627 nan 8.190 nan 0.000 0.452 180 D N 0.398 120.845 120.400 0.078 0.000 2.738 180 D HA 0.189 4.830 4.640 0.001 0.000 0.218 180 D C 0.289 176.627 176.300 0.063 0.000 1.345 180 D CA -0.111 53.944 54.000 0.091 0.000 0.943 180 D CB 2.231 43.136 40.800 0.176 0.000 1.514 180 D HN 0.610 nan 8.370 nan 0.000 0.585 181 S N 2.458 118.206 115.700 0.080 0.000 2.593 181 S HA 0.032 4.502 4.470 0.001 0.000 0.217 181 S C 1.606 176.270 174.600 0.107 0.000 0.966 181 S CA -0.273 57.993 58.200 0.111 0.000 0.914 181 S CB 0.265 63.568 63.200 0.171 0.000 0.776 181 S HN 0.426 nan 8.310 nan 0.000 0.523 182 R N 1.643 122.191 120.500 0.080 0.000 2.226 182 R HA -0.043 4.298 4.340 0.001 0.000 0.246 182 R C 0.649 176.975 176.300 0.043 0.000 1.161 182 R CA 0.888 57.029 56.100 0.068 0.000 0.997 182 R CB -0.743 29.581 30.300 0.039 0.000 0.870 182 R HN 0.697 nan 8.270 nan 0.000 0.465 183 A N -0.793 122.028 122.820 0.002 0.000 2.435 183 A HA -0.161 4.160 4.320 0.001 0.000 0.686 183 A C 0.688 178.274 177.584 0.004 0.000 0.138 183 A CA 0.368 52.369 52.037 -0.059 0.000 0.024 183 A CB -0.950 17.999 19.000 -0.084 0.000 3.974 183 A HN 0.455 nan 8.150 nan 0.000 0.548 184 Q N 0.630 120.410 119.800 -0.033 0.000 2.188 184 Q HA -0.334 4.006 4.340 0.001 0.000 0.217 184 Q C 2.181 178.237 176.000 0.092 0.000 1.018 184 Q CA 3.357 59.184 55.803 0.040 0.000 0.910 184 Q CB -0.258 28.466 28.738 -0.023 0.000 0.979 184 Q HN 1.522 nan 8.270 nan 0.000 0.413 185 G N 0.053 108.873 108.800 0.033 0.000 2.402 185 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 185 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 185 G C 1.381 176.287 174.900 0.010 0.000 1.162 185 G CA 0.466 45.579 45.100 0.023 0.000 0.777 185 G HN 0.145 nan 8.290 nan 0.000 0.539 186 R N -0.307 120.194 120.500 0.001 0.000 2.064 186 R HA -0.037 4.304 4.340 0.001 0.000 0.228 186 R C 2.231 178.474 176.300 -0.094 0.000 1.144 186 R CA 1.259 57.322 56.100 -0.062 0.000 0.932 186 R CB -1.598 28.674 30.300 -0.047 0.000 0.833 186 R HN 0.486 nan 8.270 nan 0.000 0.429 187 Y N 1.987 122.208 120.300 -0.132 0.000 2.030 187 Y HA -0.267 4.283 4.550 0.001 0.000 0.272 187 Y C 2.290 178.210 175.900 0.034 0.000 1.185 187 Y CA 1.826 59.864 58.100 -0.103 0.000 1.120 187 Y CB -0.618 37.772 38.460 -0.116 0.000 0.955 187 Y HN -0.030 nan 8.280 nan 0.000 0.495 188 L N -0.522 120.753 121.223 0.087 0.000 2.079 188 L HA -0.177 4.164 4.340 0.001 0.000 0.210 188 L C 1.990 178.882 176.870 0.037 0.000 1.081 188 L CA 1.644 56.521 54.840 0.061 0.000 0.752 188 L CB -1.048 41.077 42.059 0.111 0.000 0.896 188 L HN 0.739 nan 8.230 nan 0.000 0.433 189 G N -1.722 107.065 108.800 -0.022 0.000 2.144 189 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 189 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 189 G C 0.725 175.621 174.900 -0.006 0.000 0.988 189 G CA 0.461 45.533 45.100 -0.046 0.000 0.659 189 G HN 0.217 nan 8.290 nan 0.000 0.522 190 T N 0.209 114.767 114.554 0.006 0.000 2.978 190 T HA 0.150 4.501 4.350 0.001 0.000 0.262 190 T C 1.067 175.773 174.700 0.009 0.000 1.063 190 T CA 1.156 63.265 62.100 0.016 0.000 1.140 190 T CB 0.039 68.921 68.868 0.024 0.000 0.886 190 T HN 0.365 nan 8.240 nan 0.000 0.470 191 Q N 1.567 121.366 119.800 -0.002 0.000 2.282 191 Q HA 0.355 4.696 4.340 0.001 0.000 0.260 191 Q C -2.685 173.308 176.000 -0.012 0.000 0.964 191 Q CA -2.264 53.540 55.803 0.001 0.000 0.880 191 Q CB 1.820 30.562 28.738 0.008 0.000 1.286 191 Q HN 0.180 nan 8.270 nan 0.000 0.445 192 P HA 0.118 nan 4.420 nan 0.000 0.282 192 P C -0.597 176.716 177.300 0.022 0.000 1.249 192 P CA -0.406 62.696 63.100 0.004 0.000 0.806 192 P CB 0.770 32.483 31.700 0.022 0.000 0.984 193 E N 3.521 123.734 120.200 0.023 0.000 2.029 193 E HA 0.126 4.477 4.350 0.001 0.000 0.276 193 E C -1.784 174.879 176.600 0.105 0.000 1.163 193 E CA -1.514 54.928 56.400 0.071 0.000 0.909 193 E CB -0.470 29.289 29.700 0.098 0.000 1.046 193 E HN 0.358 nan 8.360 nan 0.000 0.406 194 P HA -0.115 nan 4.420 nan 0.000 0.264 194 P C -0.409 176.983 177.300 0.153 0.000 1.179 194 P CA 0.160 63.335 63.100 0.124 0.000 0.763 194 P CB 0.449 32.229 31.700 0.133 0.000 0.806 195 D N -1.089 119.394 120.400 0.139 0.000 2.828 195 D HA -0.057 4.584 4.640 0.001 0.000 0.241 195 D C -0.097 176.311 176.300 0.179 0.000 1.142 195 D CA 1.591 55.682 54.000 0.153 0.000 0.755 195 D CB -1.785 39.123 40.800 0.180 0.000 1.014 195 D HN 0.714 nan 8.370 nan 0.000 0.420 196 A N -0.786 122.126 122.820 0.154 0.000 2.612 196 A HA 0.728 5.049 4.320 0.001 0.000 0.293 196 A C -1.095 176.560 177.584 0.118 0.000 1.075 196 A CA -0.636 51.501 52.037 0.167 0.000 0.680 196 A CB 2.274 21.375 19.000 0.169 0.000 1.279 196 A HN 0.297 nan 8.150 nan 0.000 0.411 197 V N 1.489 121.475 119.914 0.120 0.000 2.445 197 V HA 0.588 4.709 4.120 0.001 0.000 0.283 197 V C 0.905 177.055 176.094 0.094 0.000 1.014 197 V CA 0.818 63.176 62.300 0.096 0.000 0.852 197 V CB 0.818 32.699 31.823 0.096 0.000 1.021 197 V HN 2.507 nan 8.190 nan 0.000 0.435 198 G N 4.414 113.257 108.800 0.071 0.000 2.176 198 G HA2 -0.189 3.772 3.960 0.001 0.000 0.253 198 G HA3 -0.189 3.772 3.960 0.001 0.000 0.253 198 G C -0.167 174.756 174.900 0.039 0.000 0.979 198 G CA 0.255 45.402 45.100 0.078 0.000 0.641 198 G HN 0.861 nan 8.290 nan 0.000 0.530 199 L N 1.512 122.713 121.223 -0.037 0.000 2.380 199 L HA 0.725 5.066 4.340 0.001 0.000 0.273 199 L C -0.445 176.200 176.870 -0.375 0.000 1.138 199 L CA -0.759 53.895 54.840 -0.309 0.000 0.832 199 L CB 0.999 42.976 42.059 -0.137 0.000 1.124 199 L HN 0.082 nan 8.230 nan 0.000 0.454 200 D N 2.127 121.998 120.400 -0.880 0.000 2.168 200 D HA 0.344 4.985 4.640 0.001 0.000 0.246 200 D C -0.561 175.592 176.300 -0.245 0.000 1.050 200 D CA 0.050 53.790 54.000 -0.435 0.000 0.857 200 D CB 1.670 42.396 40.800 -0.125 0.000 1.169 200 D HN 0.706 nan 8.370 nan 0.000 0.453 201 S N 1.210 116.822 115.700 -0.145 0.000 2.586 201 S HA 0.831 5.301 4.470 0.001 0.000 0.274 201 S C 0.424 174.808 174.600 -0.361 0.000 1.281 201 S CA 0.021 58.062 58.200 -0.265 0.000 1.035 201 S CB 1.612 64.713 63.200 -0.166 0.000 0.962 201 S HN 0.633 nan 8.310 nan 0.000 0.512 202 G N 1.556 109.853 108.800 -0.839 0.000 2.351 202 G HA2 0.383 4.344 3.960 0.001 0.000 0.279 202 G HA3 0.383 4.344 3.960 0.001 0.000 0.279 202 G C -1.304 172.937 174.900 -1.099 0.000 1.297 202 G CA -0.349 44.317 45.100 -0.724 0.000 0.886 202 G HN 1.406 nan 8.290 nan 0.000 0.493 203 H N -1.427 117.367 119.070 -0.460 0.000 2.977 203 H HA 0.679 5.236 4.556 0.001 0.000 0.350 203 H C -1.168 174.405 175.328 0.408 0.000 1.238 203 H CA -1.056 54.904 56.048 -0.146 0.000 1.124 203 H CB 1.545 30.999 29.762 -0.513 0.000 1.866 203 H HN 0.541 nan 8.280 nan 0.000 0.550 204 I N 2.217 123.103 120.570 0.527 0.000 2.312 204 I HA 0.202 4.372 4.170 0.001 0.000 0.291 204 I C 0.624 176.960 176.117 0.365 0.000 1.031 204 I CA -0.547 61.023 61.300 0.450 0.000 1.293 204 I CB 0.623 38.688 38.000 0.109 0.000 1.403 204 I HN 0.279 nan 8.210 nan 0.000 0.484 205 R N 5.311 126.022 120.500 0.351 0.000 2.730 205 R HA -0.020 4.321 4.340 0.001 0.000 0.327 205 R C 1.153 177.577 176.300 0.208 0.000 0.825 205 R CA 1.101 57.359 56.100 0.263 0.000 1.130 205 R CB -0.307 30.112 30.300 0.198 0.000 0.883 205 R HN 1.109 nan 8.270 nan 0.000 0.407 206 G N 1.585 110.506 108.800 0.202 0.000 2.352 206 G HA2 -0.252 3.709 3.960 0.001 0.000 0.204 206 G HA3 -0.252 3.709 3.960 0.001 0.000 0.204 206 G C 0.127 175.126 174.900 0.166 0.000 1.004 206 G CA -0.190 44.999 45.100 0.149 0.000 0.648 206 G HN 0.553 nan 8.290 nan 0.000 0.491 207 S N 0.312 116.151 115.700 0.232 0.000 2.558 207 S HA 0.419 4.890 4.470 0.001 0.000 0.293 207 S C 0.338 175.127 174.600 0.316 0.000 1.292 207 S CA 0.563 58.944 58.200 0.301 0.000 1.063 207 S CB 1.518 64.979 63.200 0.435 0.000 0.831 207 S HN 0.958 nan 8.310 nan 0.000 0.499 208 V N 3.956 123.940 119.914 0.116 0.000 2.735 208 V HA 0.338 4.458 4.120 0.001 0.000 0.310 208 V C 0.098 175.946 176.094 -0.410 0.000 1.061 208 V CA -1.050 61.176 62.300 -0.124 0.000 0.913 208 V CB 1.973 33.777 31.823 -0.032 0.000 1.005 208 V HN 0.834 nan 8.190 nan 0.000 0.428 209 N N 3.152 121.353 118.700 -0.831 0.000 2.488 209 N HA 0.493 5.234 4.740 0.001 0.000 0.274 209 N C -0.439 174.872 175.510 -0.332 0.000 1.111 209 N CA -0.136 52.438 53.050 -0.794 0.000 0.974 209 N CB 0.475 38.394 38.487 -0.948 0.000 1.089 209 N HN 0.620 nan 8.380 nan 0.000 0.465 210 M N 4.165 123.654 119.600 -0.186 0.000 4.012 210 M HA 0.182 4.663 4.480 0.001 0.000 0.458 210 M C -2.622 173.695 176.300 0.029 0.000 2.038 210 M CA -1.194 54.075 55.300 -0.052 0.000 0.479 210 M CB 1.552 34.247 32.600 0.157 0.000 1.517 210 M HN 0.295 nan 8.290 nan 0.000 0.525 211 P HA -0.097 nan 4.420 nan 0.000 0.260 211 P C 0.683 177.929 177.300 -0.090 0.000 1.172 211 P CA 0.296 63.296 63.100 -0.167 0.000 0.760 211 P CB -0.126 31.409 31.700 -0.275 0.000 0.773 212 F N 2.954 122.921 119.950 0.028 0.000 2.346 212 F HA -0.198 4.330 4.527 0.001 0.000 0.301 212 F C 1.666 177.417 175.800 -0.081 0.000 1.070 212 F CA 1.201 59.194 58.000 -0.011 0.000 1.407 212 F CB -1.404 37.373 39.000 -0.372 0.000 1.072 212 F HN 0.020 nan 8.300 nan 0.000 0.543 213 M N 0.779 119.994 119.600 -0.642 0.000 2.123 213 M HA -0.115 4.366 4.480 0.001 0.000 0.263 213 M C 1.697 177.902 176.300 -0.157 0.000 1.069 213 M CA 1.544 56.612 55.300 -0.387 0.000 1.133 213 M CB -0.708 31.590 32.600 -0.504 0.000 1.356 213 M HN -0.047 nan 8.290 nan 0.000 0.415 214 D N -0.205 120.055 120.400 -0.233 0.000 2.311 214 D HA -0.116 4.525 4.640 0.001 0.000 0.212 214 D C 1.501 177.629 176.300 -0.287 0.000 0.972 214 D CA 1.226 55.057 54.000 -0.282 0.000 0.887 214 D CB -0.155 40.392 40.800 -0.422 0.000 0.915 214 D HN 0.313 nan 8.370 nan 0.000 0.497 215 F N -0.107 119.781 119.950 -0.103 0.000 2.780 215 F HA 0.186 4.714 4.527 0.001 0.000 0.299 215 F C 0.997 176.804 175.800 0.013 0.000 1.146 215 F CA 0.118 58.086 58.000 -0.054 0.000 1.428 215 F CB 0.241 39.241 39.000 -0.001 0.000 1.115 215 F HN -0.167 nan 8.300 nan 0.000 0.583 216 L N -0.934 120.390 121.223 0.169 0.000 2.341 216 L HA 0.441 4.782 4.340 0.001 0.000 0.267 216 L C 0.312 177.236 176.870 0.091 0.000 1.009 216 L CA -0.628 54.304 54.840 0.152 0.000 0.819 216 L CB 2.062 44.231 42.059 0.184 0.000 1.323 216 L HN -0.072 nan 8.230 nan 0.000 0.425 217 T N -2.375 112.246 114.554 0.112 0.000 2.934 217 T HA 0.241 4.592 4.350 0.001 0.000 0.283 217 T C 0.962 175.721 174.700 0.097 0.000 1.005 217 T CA -0.051 62.105 62.100 0.093 0.000 1.041 217 T CB 1.221 70.161 68.868 0.120 0.000 1.042 217 T HN 0.799 nan 8.240 nan 0.000 0.505 218 E N 1.538 121.780 120.200 0.072 0.000 2.171 218 E HA -0.284 4.067 4.350 0.001 0.000 0.197 218 E C 1.393 178.048 176.600 0.092 0.000 0.997 218 E CA 1.387 57.826 56.400 0.065 0.000 0.810 218 E CB -0.391 29.336 29.700 0.044 0.000 0.738 218 E HN 0.576 nan 8.360 nan 0.000 0.467 219 N N 0.600 119.383 118.700 0.139 0.000 2.520 219 N HA -0.018 4.723 4.740 0.001 0.000 0.185 219 N C 0.825 176.456 175.510 0.201 0.000 1.068 219 N CA 1.235 54.415 53.050 0.218 0.000 0.911 219 N CB 0.277 38.953 38.487 0.316 0.000 0.961 219 N HN 0.489 nan 8.380 nan 0.000 0.446 220 G N -0.767 108.110 108.800 0.128 0.000 2.182 220 G HA2 -0.263 3.698 3.960 0.001 0.000 0.248 220 G HA3 -0.263 3.698 3.960 0.001 0.000 0.248 220 G C -0.331 174.501 174.900 -0.114 0.000 1.042 220 G CA -0.203 44.905 45.100 0.014 0.000 0.775 220 G HN 0.244 nan 8.290 nan 0.000 0.501 221 F N -0.244 119.754 119.950 0.080 0.000 2.508 221 F HA 0.642 5.169 4.527 0.001 0.000 0.325 221 F C 0.516 176.359 175.800 0.072 0.000 1.090 221 F CA -1.209 56.834 58.000 0.072 0.000 0.945 221 F CB 1.730 40.767 39.000 0.060 0.000 1.156 221 F HN 0.094 nan 8.300 nan 0.000 0.463 222 E N 2.854 123.206 120.200 0.253 0.000 2.398 222 E HA 0.093 4.444 4.350 0.001 0.000 0.263 222 E C -0.289 176.403 176.600 0.154 0.000 1.046 222 E CA -0.117 56.388 56.400 0.174 0.000 0.908 222 E CB 0.584 30.352 29.700 0.114 0.000 0.963 222 E HN 0.281 nan 8.360 nan 0.000 0.431 223 K N 1.300 121.777 120.400 0.127 0.000 2.156 223 K HA 0.180 4.501 4.320 0.001 0.000 0.242 223 K C -0.038 176.609 176.600 0.079 0.000 1.033 223 K CA -0.114 56.223 56.287 0.084 0.000 0.878 223 K CB 0.517 33.051 32.500 0.057 0.000 1.057 223 K HN 0.682 nan 8.250 nan 0.000 0.505 224 S N 0.814 116.546 115.700 0.054 0.000 2.672 224 S HA 0.209 4.680 4.470 0.001 0.000 0.276 224 S C -1.690 172.946 174.600 0.059 0.000 1.207 224 S CA -1.318 56.912 58.200 0.050 0.000 1.002 224 S CB 1.080 64.299 63.200 0.033 0.000 0.998 224 S HN 0.368 nan 8.310 nan 0.000 0.542 225 P HA -0.224 nan 4.420 nan 0.000 0.215 225 P C 0.979 178.322 177.300 0.072 0.000 1.163 225 P CA 1.553 64.699 63.100 0.078 0.000 0.894 225 P CB 0.006 31.745 31.700 0.066 0.000 0.791 226 E N 0.433 120.662 120.200 0.049 0.000 2.026 226 E HA -0.236 4.115 4.350 0.001 0.000 0.206 226 E C 2.170 178.786 176.600 0.027 0.000 1.028 226 E CA 1.861 58.283 56.400 0.036 0.000 0.845 226 E CB -0.699 29.014 29.700 0.021 0.000 0.772 226 E HN 0.463 nan 8.360 nan 0.000 0.462 227 E N 0.702 120.907 120.200 0.009 0.000 2.130 227 E HA -0.219 4.132 4.350 0.001 0.000 0.196 227 E C 2.318 178.884 176.600 -0.057 0.000 0.998 227 E CA 1.030 57.414 56.400 -0.026 0.000 0.806 227 E CB -0.320 29.358 29.700 -0.036 0.000 0.738 227 E HN 0.251 nan 8.360 nan 0.000 0.459 228 L N 0.631 121.845 121.223 -0.015 0.000 2.042 228 L HA -0.174 4.167 4.340 0.001 0.000 0.210 228 L C 2.782 179.657 176.870 0.009 0.000 1.076 228 L CA 1.277 56.095 54.840 -0.037 0.000 0.749 228 L CB -0.401 41.733 42.059 0.125 0.000 0.893 228 L HN 0.056 nan 8.230 nan 0.000 0.432 229 R N 0.181 120.769 120.500 0.146 0.000 2.307 229 R HA -0.032 4.309 4.340 0.001 0.000 0.199 229 R C 1.845 178.237 176.300 0.154 0.000 1.000 229 R CA 0.856 57.098 56.100 0.236 0.000 1.023 229 R CB 0.079 30.474 30.300 0.159 0.000 0.908 229 R HN 0.344 nan 8.270 nan 0.000 0.473 230 A N 0.025 122.877 122.820 0.053 0.000 2.035 230 A HA 0.110 4.431 4.320 0.001 0.000 0.208 230 A C 1.877 179.444 177.584 -0.028 0.000 1.206 230 A CA -0.005 52.041 52.037 0.015 0.000 0.773 230 A CB 0.021 19.014 19.000 -0.011 0.000 0.878 230 A HN 0.248 nan 8.150 nan 0.000 0.469 231 M N -1.394 118.133 119.600 -0.121 0.000 2.123 231 M HA 0.008 4.489 4.480 0.001 0.000 0.263 231 M C 1.820 178.054 176.300 -0.110 0.000 1.069 231 M CA 1.384 56.551 55.300 -0.221 0.000 1.133 231 M CB -0.491 31.831 32.600 -0.463 0.000 1.356 231 M HN 0.374 nan 8.290 nan 0.000 0.415 232 F N 1.357 121.296 119.950 -0.018 0.000 2.043 232 F HA -0.277 4.251 4.527 0.001 0.000 0.297 232 F C 2.673 178.474 175.800 0.001 0.000 1.121 232 F CA 2.115 60.128 58.000 0.022 0.000 1.199 232 F CB -1.197 37.845 39.000 0.070 0.000 0.968 232 F HN 0.333 nan 8.300 nan 0.000 0.478 233 E N 0.360 120.689 120.200 0.215 0.000 2.106 233 E HA -0.151 4.200 4.350 0.001 0.000 0.192 233 E C 2.182 178.816 176.600 0.056 0.000 0.984 233 E CA 1.100 57.564 56.400 0.106 0.000 0.806 233 E CB -0.521 29.227 29.700 0.080 0.000 0.750 233 E HN 0.252 nan 8.360 nan 0.000 0.458 234 A N 1.216 124.056 122.820 0.033 0.000 1.986 234 A HA -0.163 4.157 4.320 0.001 0.000 0.220 234 A C 1.871 179.450 177.584 -0.007 0.000 1.171 234 A CA 1.665 53.698 52.037 -0.006 0.000 0.640 234 A CB -0.307 18.668 19.000 -0.042 0.000 0.811 234 A HN 0.156 nan 8.150 nan 0.000 0.451 235 K N -1.213 119.193 120.400 0.011 0.000 2.675 235 K HA 0.266 4.587 4.320 0.001 0.000 0.213 235 K C 0.055 176.672 176.600 0.027 0.000 1.074 235 K CA -0.167 56.124 56.287 0.006 0.000 1.172 235 K CB 0.046 32.545 32.500 -0.001 0.000 0.927 235 K HN 0.335 nan 8.250 nan 0.000 0.471 236 K N -0.041 120.377 120.400 0.029 0.000 3.078 236 K HA -0.178 4.143 4.320 0.001 0.000 0.261 236 K C -1.155 175.465 176.600 0.034 0.000 0.947 236 K CA 0.329 56.632 56.287 0.027 0.000 0.702 236 K CB -1.089 31.422 32.500 0.017 0.000 1.318 236 K HN 0.003 nan 8.250 nan 0.000 0.473 237 V N 1.220 121.168 119.914 0.057 0.000 2.370 237 V HA 0.185 4.306 4.120 0.001 0.000 0.283 237 V C -0.071 176.032 176.094 0.016 0.000 1.023 237 V CA -0.780 61.550 62.300 0.050 0.000 0.857 237 V CB 1.606 33.500 31.823 0.117 0.000 0.985 237 V HN 0.167 nan 8.190 nan 0.000 0.443 238 D N 4.029 124.414 120.400 -0.025 0.000 2.317 238 D HA 0.297 4.937 4.640 0.001 0.000 0.234 238 D C 0.737 176.975 176.300 -0.104 0.000 1.112 238 D CA -0.429 53.543 54.000 -0.048 0.000 0.840 238 D CB 1.709 42.487 40.800 -0.037 0.000 1.078 238 D HN 0.514 nan 8.370 nan 0.000 0.486 239 L N 1.303 122.448 121.223 -0.131 0.000 2.612 239 L HA 0.272 4.612 4.340 0.001 0.000 0.230 239 L C 1.121 177.929 176.870 -0.104 0.000 1.140 239 L CA 0.116 54.848 54.840 -0.181 0.000 0.896 239 L CB 0.027 41.947 42.059 -0.232 0.000 1.065 239 L HN 0.121 nan 8.230 nan 0.000 0.447 240 T N -0.236 114.274 114.554 -0.075 0.000 3.035 240 T HA 0.130 4.481 4.350 0.001 0.000 0.259 240 T C 0.608 175.268 174.700 -0.066 0.000 1.078 240 T CA 0.675 62.743 62.100 -0.054 0.000 1.132 240 T CB 0.067 68.912 68.868 -0.038 0.000 0.900 240 T HN 0.415 nan 8.240 nan 0.000 0.480 241 K N 1.808 122.155 120.400 -0.089 0.000 2.185 241 K HA 0.438 4.759 4.320 0.001 0.000 0.240 241 K C -2.805 173.695 176.600 -0.166 0.000 0.983 241 K CA -2.547 53.665 56.287 -0.126 0.000 0.873 241 K CB 0.449 32.874 32.500 -0.125 0.000 1.118 241 K HN -0.116 nan 8.250 nan 0.000 0.441 242 P HA -0.093 nan 4.420 nan 0.000 0.264 242 P C -0.986 176.168 177.300 -0.244 0.000 1.179 242 P CA 0.259 63.120 63.100 -0.397 0.000 0.763 242 P CB 0.533 31.645 31.700 -0.981 0.000 0.806 243 L N 3.237 124.464 121.223 0.007 0.000 2.434 243 L HA 0.636 4.977 4.340 0.001 0.000 0.260 243 L C -1.004 176.033 176.870 0.279 0.000 0.983 243 L CA -0.877 54.044 54.840 0.135 0.000 0.820 243 L CB 1.741 43.800 42.059 -0.000 0.000 1.361 243 L HN 0.259 nan 8.230 nan 0.000 0.410 244 I N 3.126 123.823 120.570 0.212 0.000 2.656 244 I HA 0.715 4.886 4.170 0.001 0.000 0.292 244 I C -0.820 175.319 176.117 0.037 0.000 1.144 244 I CA -0.607 60.744 61.300 0.085 0.000 1.038 244 I CB 2.160 40.142 38.000 -0.031 0.000 1.244 244 I HN 0.659 nan 8.210 nan 0.000 0.420 245 A N 3.473 126.291 122.820 -0.003 0.000 2.401 245 A HA 0.951 5.272 4.320 0.001 0.000 0.310 245 A C -0.373 177.209 177.584 -0.005 0.000 1.075 245 A CA -0.485 51.551 52.037 -0.001 0.000 0.746 245 A CB 1.644 20.629 19.000 -0.025 0.000 1.277 245 A HN 0.711 nan 8.150 nan 0.000 0.425 249 K N 0.159 120.530 120.400 -0.049 0.000 2.706 249 K HA 0.370 4.690 4.320 0.001 0.000 0.203 249 K C 0.361 176.866 176.600 -0.158 0.000 1.102 249 K CA 0.410 56.621 56.287 -0.127 0.000 1.058 249 K CB 1.497 33.892 32.500 -0.176 0.000 0.779 249 K HN 0.383 nan 8.250 nan 0.000 0.483 250 G N 1.061 109.761 108.800 -0.166 0.000 2.395 250 G HA2 -0.249 3.712 3.960 0.001 0.000 0.300 250 G HA3 -0.249 3.712 3.960 0.001 0.000 0.300 250 G C 0.498 175.256 174.900 -0.237 0.000 0.998 250 G CA 0.636 45.608 45.100 -0.213 0.000 1.046 250 G HN 0.219 nan 8.290 nan 0.000 0.513 251 V N 0.006 119.758 119.914 -0.271 0.000 2.784 251 V HA 0.027 4.148 4.120 0.001 0.000 0.231 251 V C 2.808 178.696 176.094 -0.342 0.000 1.128 251 V CA 2.245 64.344 62.300 -0.335 0.000 1.178 251 V CB -0.562 30.928 31.823 -0.554 0.000 0.943 251 V HN 0.785 nan 8.190 nan 0.000 0.500 252 T N -0.486 113.789 114.554 -0.466 0.000 3.077 252 T HA -0.023 4.328 4.350 0.001 0.000 0.269 252 T C 1.630 176.225 174.700 -0.176 0.000 1.146 252 T CA 1.375 63.189 62.100 -0.477 0.000 1.091 252 T CB -0.205 68.205 68.868 -0.764 0.000 0.892 252 T HN 0.416 nan 8.240 nan 0.000 0.533 253 A N 1.059 123.772 122.820 -0.177 0.000 1.854 253 A HA 0.029 4.349 4.320 0.001 0.000 0.214 253 A C 2.580 180.078 177.584 -0.144 0.000 1.192 253 A CA 1.164 53.116 52.037 -0.142 0.000 0.611 253 A CB -1.291 17.587 19.000 -0.202 0.000 0.832 253 A HN 0.772 nan 8.150 nan 0.000 0.442 254 C N -0.759 118.429 119.300 -0.186 0.000 2.434 254 C HA -0.055 4.405 4.460 0.001 0.000 0.298 254 C C 2.202 177.168 174.990 -0.040 0.000 1.495 254 C CA 0.988 59.961 59.018 -0.075 0.000 1.756 254 C CB -2.519 25.245 27.740 0.041 0.000 1.647 254 C HN 0.707 nan 8.230 nan 0.000 0.579 255 H N 0.008 118.963 119.070 -0.191 0.000 2.403 255 H HA 0.108 4.665 4.556 0.002 0.000 0.298 255 H C 2.061 177.120 175.328 -0.448 0.000 1.059 255 H CA 1.193 57.066 56.048 -0.292 0.000 1.363 255 H CB 0.060 29.671 29.762 -0.253 0.000 1.410 255 H HN 0.382 nan 8.280 nan 0.000 0.528 256 I N -0.073 120.337 120.570 -0.266 0.000 2.676 256 I HA -0.164 4.006 4.170 0.001 0.000 0.259 256 I C 2.233 178.335 176.117 -0.026 0.000 1.194 256 I CA 0.845 61.973 61.300 -0.287 0.000 1.473 256 I CB 0.083 38.058 38.000 -0.042 0.000 1.096 256 I HN 0.322 nan 8.210 nan 0.000 0.443 257 A N -0.173 122.664 122.820 0.030 0.000 2.030 257 A HA 0.014 4.335 4.320 0.001 0.000 0.215 257 A C 2.232 180.016 177.584 0.334 0.000 1.164 257 A CA 0.546 52.714 52.037 0.217 0.000 0.697 257 A CB -0.391 18.790 19.000 0.302 0.000 0.827 257 A HN 0.339 nan 8.150 nan 0.000 0.457 258 L N -0.579 120.646 121.223 0.003 0.000 2.044 258 L HA -0.132 4.209 4.340 0.001 0.000 0.205 258 L C 2.976 179.840 176.870 -0.011 0.000 1.075 258 L CA 1.321 55.944 54.840 -0.362 0.000 0.747 258 L CB -0.531 41.007 42.059 -0.868 0.000 0.903 258 L HN 0.439 nan 8.230 nan 0.000 0.435 259 A N -0.001 122.798 122.820 -0.036 0.000 1.859 259 A HA -0.280 4.041 4.320 0.001 0.000 0.217 259 A C 2.385 180.178 177.584 0.348 0.000 1.198 259 A CA 2.273 54.384 52.037 0.123 0.000 0.629 259 A CB -0.917 18.023 19.000 -0.100 0.000 0.830 259 A HN 0.538 nan 8.150 nan 0.000 0.446 260 A N -2.244 120.752 122.820 0.293 0.000 1.897 260 A HA -0.005 4.316 4.320 0.001 0.000 0.215 260 A C 2.123 179.804 177.584 0.161 0.000 1.181 260 A CA 1.509 53.635 52.037 0.149 0.000 0.620 260 A CB -0.837 18.139 19.000 -0.040 0.000 0.821 260 A HN 0.691 nan 8.150 nan 0.000 0.443 261 Y N 1.265 121.632 120.300 0.112 0.000 2.193 261 Y HA -0.244 4.306 4.550 0.001 0.000 0.285 261 Y C 1.826 177.786 175.900 0.100 0.000 1.166 261 Y CA 2.174 60.358 58.100 0.140 0.000 1.181 261 Y CB -0.295 38.348 38.460 0.304 0.000 0.976 261 Y HN 0.275 nan 8.280 nan 0.000 0.520 262 L N -2.382 119.038 121.223 0.329 0.000 2.341 262 L HA -0.070 4.271 4.340 0.001 0.000 0.214 262 L C 2.127 179.078 176.870 0.135 0.000 1.115 262 L CA 0.485 55.456 54.840 0.218 0.000 0.820 262 L CB -0.803 41.356 42.059 0.166 0.000 0.944 262 L HN 0.149 nan 8.230 nan 0.000 0.452 263 C N 0.894 120.278 119.300 0.142 0.000 2.618 263 C HA 0.402 4.862 4.460 0.001 0.000 0.264 263 C C 1.630 176.651 174.990 0.052 0.000 1.334 263 C CA 0.357 59.447 59.018 0.120 0.000 1.731 263 C CB -1.147 26.706 27.740 0.188 0.000 1.852 263 C HN 0.843 nan 8.230 nan 0.000 0.566 264 G N 1.138 109.942 108.800 0.006 0.000 2.226 264 G HA2 -0.164 3.797 3.960 0.001 0.000 0.176 264 G HA3 -0.164 3.797 3.960 0.001 0.000 0.176 264 G C -0.147 174.689 174.900 -0.105 0.000 1.042 264 G CA 0.012 45.078 45.100 -0.056 0.000 0.732 264 G HN 0.499 nan 8.290 nan 0.000 0.494 265 K N 0.579 120.887 120.400 -0.153 0.000 3.157 265 K HA 0.319 4.639 4.320 0.001 0.000 0.173 265 K C -1.347 175.129 176.600 -0.207 0.000 1.127 265 K CA -1.140 55.036 56.287 -0.186 0.000 0.849 265 K CB 1.424 33.863 32.500 -0.102 0.000 1.038 265 K HN 0.058 nan 8.250 nan 0.000 0.603 266 P HA -0.234 nan 4.420 nan 0.000 0.217 266 P C 0.507 177.758 177.300 -0.081 0.000 1.151 266 P CA 1.190 64.142 63.100 -0.246 0.000 0.849 266 P CB 0.274 31.725 31.700 -0.414 0.000 0.787 267 D N -0.073 120.220 120.400 -0.178 0.000 2.286 267 D HA -0.129 4.512 4.640 0.001 0.000 0.195 267 D C 0.554 176.886 176.300 0.054 0.000 1.012 267 D CA 0.816 54.794 54.000 -0.036 0.000 0.901 267 D CB -0.701 40.090 40.800 -0.015 0.000 0.903 267 D HN 0.121 nan 8.370 nan 0.000 0.451 268 V N 1.415 121.359 119.914 0.050 0.000 2.458 268 V HA 0.191 4.312 4.120 0.001 0.000 0.287 268 V C 0.870 177.017 176.094 0.088 0.000 1.009 268 V CA -0.177 62.165 62.300 0.071 0.000 1.091 268 V CB 0.633 32.476 31.823 0.034 0.000 0.960 268 V HN 0.115 nan 8.190 nan 0.000 0.476 269 A N 6.032 128.910 122.820 0.097 0.000 2.247 269 A HA 0.918 5.239 4.320 0.001 0.000 0.313 269 A C -0.613 176.933 177.584 -0.062 0.000 1.109 269 A CA -0.589 51.495 52.037 0.079 0.000 0.890 269 A CB 0.757 19.814 19.000 0.094 0.000 1.239 269 A HN 0.668 nan 8.150 nan 0.000 0.506 270 I N -1.371 119.132 120.570 -0.112 0.000 2.656 270 I HA 0.222 4.393 4.170 0.001 0.000 0.292 270 I C -1.437 174.652 176.117 -0.045 0.000 1.144 270 I CA -0.102 61.066 61.300 -0.220 0.000 1.038 270 I CB 2.164 39.764 38.000 -0.667 0.000 1.244 270 I HN 0.585 nan 8.210 nan 0.000 0.420 271 Y N 5.806 126.009 120.300 -0.162 0.000 2.636 271 Y HA 0.174 4.724 4.550 0.001 0.000 0.341 271 Y C 1.190 177.041 175.900 -0.081 0.000 1.169 271 Y CA -0.739 57.303 58.100 -0.096 0.000 1.498 271 Y CB -0.008 38.382 38.460 -0.117 0.000 1.362 271 Y HN 0.746 nan 8.280 nan 0.000 0.494 272 D N 3.226 123.610 120.400 -0.026 0.000 2.170 272 D HA -0.226 4.415 4.640 0.001 0.000 0.193 272 D C 2.224 178.405 176.300 -0.198 0.000 1.004 272 D CA 2.261 56.202 54.000 -0.098 0.000 0.860 272 D CB -0.121 40.718 40.800 0.066 0.000 0.931 272 D HN 0.807 nan 8.370 nan 0.000 0.448 273 G N -1.295 107.315 108.800 -0.316 0.000 2.418 273 G HA2 -0.049 3.912 3.960 0.001 0.000 0.217 273 G HA3 -0.049 3.912 3.960 0.001 0.000 0.217 273 G C 0.597 175.281 174.900 -0.361 0.000 1.158 273 G CA 1.179 46.082 45.100 -0.330 0.000 0.771 273 G HN 0.456 nan 8.290 nan 0.000 0.545 274 S N -2.683 112.609 115.700 -0.681 0.000 3.833 274 S HA -0.201 4.269 4.470 0.001 0.000 0.638 274 S C 0.581 175.116 174.600 -0.109 0.000 1.967 274 S CA 0.345 58.341 58.200 -0.340 0.000 2.145 274 S CB -1.561 61.586 63.200 -0.088 0.000 0.329 274 S HN 0.687 nan 8.310 nan 0.000 1.786 275 W N 1.193 122.484 121.300 -0.015 0.000 2.480 275 W HA -0.130 4.531 4.660 0.002 0.000 0.257 275 W C 1.395 178.043 176.519 0.216 0.000 1.235 275 W CA 1.581 59.011 57.345 0.142 0.000 1.218 275 W CB -0.582 28.938 29.460 0.100 0.000 1.131 275 W HN 0.578 nan 8.180 nan 0.000 0.606 276 F N 1.487 121.465 119.950 0.047 0.000 2.084 276 F HA -0.134 4.393 4.527 0.001 0.000 0.296 276 F C 2.643 178.409 175.800 -0.057 0.000 1.111 276 F CA 2.614 60.623 58.000 0.015 0.000 1.224 276 F CB -0.696 38.326 39.000 0.037 0.000 0.991 276 F HN -0.128 nan 8.300 nan 0.000 0.471 277 E N -0.068 120.087 120.200 -0.075 0.000 2.007 277 E HA -0.284 4.066 4.350 0.001 0.000 0.194 277 E C 2.297 178.840 176.600 -0.095 0.000 0.999 277 E CA 1.525 57.668 56.400 -0.428 0.000 0.811 277 E CB -0.693 28.787 29.700 -0.366 0.000 0.762 277 E HN 0.582 nan 8.360 nan 0.000 0.450 278 W N 0.475 121.743 121.300 -0.053 0.000 2.284 278 W HA -0.363 4.297 4.660 0.001 0.000 0.337 278 W C 2.154 178.565 176.519 -0.180 0.000 1.322 278 W CA 1.854 59.234 57.345 0.057 0.000 1.245 278 W CB -0.948 28.580 29.460 0.112 0.000 1.141 278 W HN 0.211 nan 8.180 nan 0.000 0.465 279 F N 0.770 120.380 119.950 -0.567 0.000 2.141 279 F HA -0.323 4.205 4.527 0.002 0.000 0.300 279 F C 2.316 177.762 175.800 -0.590 0.000 1.079 279 F CA 2.808 60.248 58.000 -0.933 0.000 1.264 279 F CB -0.893 37.254 39.000 -1.422 0.000 1.011 279 F HN -0.018 nan 8.300 nan 0.000 0.487 280 H N -1.326 117.550 119.070 -0.324 0.000 2.370 280 H HA 0.130 4.687 4.556 0.001 0.000 0.304 280 H C 2.474 177.656 175.328 -0.244 0.000 1.055 280 H CA 1.197 57.096 56.048 -0.249 0.000 1.373 280 H CB -0.116 29.595 29.762 -0.084 0.000 1.423 280 H HN 0.020 nan 8.280 nan 0.000 0.533 281 R N 0.588 120.994 120.500 -0.156 0.000 2.061 281 R HA 0.121 4.462 4.340 0.001 0.000 0.230 281 R C 0.705 176.833 176.300 -0.287 0.000 1.140 281 R CA 0.814 56.731 56.100 -0.304 0.000 0.940 281 R CB -0.160 29.734 30.300 -0.677 0.000 0.839 281 R HN 0.194 nan 8.270 nan 0.000 0.429 282 A N 2.682 125.326 122.820 -0.293 0.000 2.327 282 A HA 0.339 4.659 4.320 0.001 0.000 0.283 282 A C -2.176 175.226 177.584 -0.304 0.000 1.127 282 A CA -1.548 50.293 52.037 -0.327 0.000 0.810 282 A CB 0.107 18.650 19.000 -0.762 0.000 1.066 282 A HN 0.078 nan 8.150 nan 0.000 0.492 283 P HA -0.014 nan 4.420 nan 0.000 0.263 283 P C -1.959 175.203 177.300 -0.230 0.000 1.175 283 P CA -0.728 62.249 63.100 -0.205 0.000 0.761 283 P CB 0.150 31.744 31.700 -0.176 0.000 0.794 284 P HA -0.225 nan 4.420 nan 0.000 0.213 284 P C 1.079 177.840 177.300 -0.899 0.000 1.176 284 P CA 1.691 64.448 63.100 -0.571 0.000 0.919 284 P CB -0.164 31.308 31.700 -0.380 0.000 0.791 285 E N -0.555 119.342 120.200 -0.506 0.000 2.474 285 E HA -0.153 4.198 4.350 0.001 0.000 0.207 285 E C 1.129 177.583 176.600 -0.244 0.000 1.087 285 E CA 1.685 57.867 56.400 -0.363 0.000 0.894 285 E CB -1.112 28.462 29.700 -0.210 0.000 0.827 285 E HN 0.504 nan 8.360 nan 0.000 0.575 286 T N -2.794 111.630 114.554 -0.218 0.000 3.296 286 T HA 0.200 4.551 4.350 0.001 0.000 0.285 286 T C -0.498 174.441 174.700 0.399 0.000 1.014 286 T CA -0.841 61.298 62.100 0.065 0.000 0.920 286 T CB -0.465 68.431 68.868 0.046 0.000 1.143 286 T HN 0.350 nan 8.240 nan 0.000 0.522 287 W N 0.326 121.766 121.300 0.234 0.000 3.624 287 W HA 0.666 5.327 4.660 0.001 0.000 0.312 287 W C -2.366 174.256 176.519 0.172 0.000 1.203 287 W CA -1.533 56.035 57.345 0.371 0.000 1.225 287 W CB 0.893 30.667 29.460 0.524 0.000 1.321 287 W HN 0.059 nan 8.180 nan 0.000 0.506 288 V N 2.482 122.610 119.914 0.355 0.000 2.823 288 V HA 0.858 4.979 4.120 0.001 0.000 0.312 288 V C -0.710 175.244 176.094 -0.234 0.000 1.072 288 V CA 0.160 62.461 62.300 0.001 0.000 0.937 288 V CB 1.665 33.386 31.823 -0.169 0.000 1.013 288 V HN 0.971 nan 8.190 nan 0.000 0.430 289 S N 3.288 119.017 115.700 0.047 0.000 2.880 289 S HA 0.527 4.997 4.470 0.001 0.000 0.308 289 S C 0.207 174.851 174.600 0.074 0.000 1.195 289 S CA 0.256 58.480 58.200 0.041 0.000 0.866 289 S CB 1.764 65.066 63.200 0.170 0.000 1.254 289 S HN 1.111 nan 8.310 nan 0.000 0.571 290 Q N 0.400 120.249 119.800 0.081 0.000 2.581 290 Q HA 0.383 4.724 4.340 0.001 0.000 0.222 290 Q C 1.024 177.069 176.000 0.075 0.000 0.904 290 Q CA 0.641 56.487 55.803 0.071 0.000 0.923 290 Q CB -0.463 28.313 28.738 0.063 0.000 1.117 290 Q HN 0.933 nan 8.270 nan 0.000 0.618 291 G N 2.388 111.233 108.800 0.076 0.000 2.363 291 G HA2 0.209 4.170 3.960 0.001 0.000 0.285 291 G HA3 0.209 4.170 3.960 0.001 0.000 0.285 291 G C -0.889 174.073 174.900 0.103 0.000 1.084 291 G CA 0.112 45.256 45.100 0.073 0.000 1.216 291 G HN 0.359 nan 8.290 nan 0.000 0.429 292 K N -0.191 120.263 120.400 0.090 0.000 1.399 292 K HA 0.033 4.354 4.320 0.001 0.000 0.763 292 K C 0.445 177.125 176.600 0.133 0.000 2.532 292 K CA 0.992 57.341 56.287 0.102 0.000 1.659 292 K CB -0.659 31.912 32.500 0.118 0.000 2.789 292 K HN 2.175 nan 8.250 nan 0.000 0.162 293 G N 0.000 108.866 108.800 0.110 0.000 5.446 293 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 293 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 293 G CA 0.000 45.141 45.100 0.069 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925